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 2pva_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSLSIRTTDD KSLFARTMDF TMEPDSKVII VPRNYGIRLL EKENVVINNS DATA SEQUENCE YAFVGMGSTD ITSPVLYDGV NEKGLMGAML YYATFATYAD EPKKGTTGIN DATA SEQUENCE PVYVISQVLG NCVTVDDVIE KLTSYTLLNE ANIILGFAPP LHYTFTDASG DATA SEQUENCE ESIVIEPDKT GITIHRKTIG VMTNSPGYEW HQTNLRAYIG VTPNPPQDIM DATA SEQUENCE MGDLDLTPFG QGAGGLGLPG DFTPSARFLR VAYWKKYTEK AKNETEGVTN DATA SEQUENCE LFHILSSVNI PKGVVLTNEG KTDYTIYTSA MCAQSKNYYF KLYDNSRISA DATA SEQUENCE VSLMAENLNS QDLITFEWDR KQDIKQLNQV N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.560 174.600 -0.066 0.000 1.055 2 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 S N 1.560 117.213 115.700 -0.079 0.000 2.579 3 S HA 0.956 5.426 4.470 0.000 0.000 0.272 3 S C -1.228 173.288 174.600 -0.140 0.000 1.141 3 S CA -0.942 57.164 58.200 -0.157 0.000 0.843 3 S CB 1.678 64.858 63.200 -0.034 0.000 1.122 3 S HN 1.628 nan 8.310 nan 0.000 0.468 4 L N -0.860 120.233 121.223 -0.217 0.000 2.710 4 L HA 0.903 5.243 4.340 0.000 0.000 0.260 4 L C -0.935 175.915 176.870 -0.033 0.000 0.993 4 L CA -0.832 53.959 54.840 -0.083 0.000 0.877 4 L CB 1.501 43.504 42.059 -0.093 0.000 1.461 4 L HN 0.962 nan 8.230 nan 0.000 0.413 5 S N 1.177 116.941 115.700 0.107 0.000 2.600 5 S HA 0.907 5.377 4.470 0.000 0.000 0.300 5 S C -0.794 173.837 174.600 0.052 0.000 1.087 5 S CA -0.639 57.654 58.200 0.155 0.000 0.965 5 S CB 2.071 65.416 63.200 0.242 0.000 1.089 5 S HN 0.775 nan 8.310 nan 0.000 0.496 6 I N 0.687 121.281 120.570 0.040 0.000 2.827 6 I HA 0.487 4.657 4.170 0.000 0.000 0.298 6 I C -0.965 175.159 176.117 0.011 0.000 1.235 6 I CA -0.818 60.487 61.300 0.008 0.000 1.021 6 I CB 2.270 40.261 38.000 -0.015 0.000 1.259 6 I HN 0.560 nan 8.210 nan 0.000 0.427 7 R N 2.559 123.061 120.500 0.002 0.000 2.407 7 R HA 0.527 4.867 4.340 0.000 0.000 0.303 7 R C -0.401 175.895 176.300 -0.007 0.000 0.981 7 R CA -0.415 55.686 56.100 0.002 0.000 0.905 7 R CB 1.775 32.076 30.300 0.002 0.000 1.099 7 R HN 0.781 nan 8.270 nan 0.000 0.459 8 T N -1.762 112.787 114.554 -0.009 0.000 2.849 8 T HA 0.185 4.535 4.350 0.000 0.000 0.276 8 T C 1.215 175.909 174.700 -0.010 0.000 0.971 8 T CA -0.394 61.697 62.100 -0.014 0.000 0.949 8 T CB 0.856 69.713 68.868 -0.020 0.000 1.093 8 T HN 0.365 nan 8.240 nan 0.000 0.545 9 T N 0.082 114.629 114.554 -0.011 0.000 2.985 9 T HA -0.012 4.338 4.350 0.000 0.000 0.266 9 T C 1.337 176.033 174.700 -0.006 0.000 1.076 9 T CA 0.812 62.907 62.100 -0.008 0.000 1.135 9 T CB -0.614 68.249 68.868 -0.008 0.000 0.890 9 T HN 0.620 nan 8.240 nan 0.000 0.480 10 D N 1.070 121.466 120.400 -0.007 0.000 2.389 10 D HA -0.058 4.582 4.640 0.000 0.000 0.221 10 D C 0.329 176.628 176.300 -0.002 0.000 0.974 10 D CA 0.568 54.565 54.000 -0.005 0.000 0.923 10 D CB -0.200 40.596 40.800 -0.006 0.000 0.892 10 D HN 0.273 nan 8.370 nan 0.000 0.518 11 D N -0.954 119.445 120.400 -0.002 0.000 3.051 11 D HA -0.155 4.485 4.640 0.000 0.000 0.218 11 D C -0.293 176.009 176.300 0.004 0.000 1.129 11 D CA 0.592 54.593 54.000 0.001 0.000 0.868 11 D CB -1.160 39.641 40.800 0.001 0.000 1.100 11 D HN 0.337 nan 8.370 nan 0.000 0.429 12 K N -0.080 120.322 120.400 0.004 0.000 2.123 12 K HA 0.630 4.950 4.320 0.000 0.000 0.259 12 K C -0.074 176.535 176.600 0.015 0.000 0.960 12 K CA -0.522 55.771 56.287 0.011 0.000 0.872 12 K CB 1.655 34.161 32.500 0.011 0.000 1.079 12 K HN -0.161 nan 8.250 nan 0.000 0.440 13 S N 2.058 117.775 115.700 0.027 0.000 2.433 13 S HA 0.446 4.916 4.470 0.000 0.000 0.310 13 S C -0.928 173.710 174.600 0.063 0.000 1.097 13 S CA -0.702 57.523 58.200 0.041 0.000 1.103 13 S CB 0.303 63.529 63.200 0.044 0.000 0.992 13 S HN 0.276 nan 8.310 nan 0.000 0.469 14 L N 3.440 124.702 121.223 0.066 0.000 2.341 14 L HA 0.730 5.070 4.340 0.000 0.000 0.267 14 L C -0.821 176.147 176.870 0.163 0.000 1.009 14 L CA -0.541 54.349 54.840 0.084 0.000 0.819 14 L CB 1.470 43.529 42.059 -0.000 0.000 1.323 14 L HN 0.638 nan 8.230 nan 0.000 0.425 15 F N 1.595 121.556 119.950 0.019 0.000 2.569 15 F HA 0.865 5.393 4.527 0.000 0.000 0.312 15 F C -0.913 174.915 175.800 0.046 0.000 1.109 15 F CA -0.538 57.480 58.000 0.029 0.000 0.919 15 F CB 1.654 40.683 39.000 0.048 0.000 1.211 15 F HN 0.552 nan 8.300 nan 0.000 0.446 16 A N 4.857 127.162 122.820 -0.859 0.000 2.556 16 A HA 0.974 5.294 4.320 0.000 0.000 0.294 16 A C -1.518 175.614 177.584 -0.754 0.000 1.091 16 A CA -0.916 50.798 52.037 -0.538 0.000 0.704 16 A CB 2.001 20.911 19.000 -0.150 0.000 1.300 16 A HN 0.997 nan 8.150 nan 0.000 0.406 17 R N -0.882 119.406 120.500 -0.353 0.000 2.680 17 R HA 0.728 5.068 4.340 0.000 0.000 0.269 17 R C -0.818 175.381 176.300 -0.168 0.000 1.026 17 R CA 0.003 55.950 56.100 -0.254 0.000 0.889 17 R CB 0.601 30.809 30.300 -0.152 0.000 1.241 17 R HN 0.808 nan 8.270 nan 0.000 0.463 18 T N -0.744 113.704 114.554 -0.176 0.000 2.902 18 T HA 0.596 4.946 4.350 0.000 0.000 0.283 18 T C -0.145 174.367 174.700 -0.313 0.000 1.009 18 T CA -0.913 61.045 62.100 -0.238 0.000 1.051 18 T CB 1.286 70.054 68.868 -0.168 0.000 0.999 18 T HN 0.680 nan 8.240 nan 0.000 0.474 19 M N 2.947 122.236 119.600 -0.519 0.000 2.044 19 M HA 0.414 4.894 4.480 0.000 0.000 0.333 19 M C -1.752 174.336 176.300 -0.353 0.000 1.004 19 M CA -0.375 54.603 55.300 -0.537 0.000 0.954 19 M CB 0.507 32.510 32.600 -0.996 0.000 1.468 19 M HN 0.467 nan 8.290 nan 0.000 0.414 20 D N 5.106 125.374 120.400 -0.220 0.000 2.280 20 D HA 0.523 5.163 4.640 0.000 0.000 0.236 20 D C -1.361 174.911 176.300 -0.048 0.000 1.082 20 D CA 0.347 54.249 54.000 -0.163 0.000 0.834 20 D CB 1.257 41.996 40.800 -0.101 0.000 1.100 20 D HN 0.518 nan 8.370 nan 0.000 0.486 21 F N -0.161 119.583 119.950 -0.343 0.000 2.779 21 F HA 0.186 4.713 4.527 0.000 0.000 0.316 21 F C 1.026 176.710 175.800 -0.194 0.000 1.164 21 F CA -0.744 57.087 58.000 -0.282 0.000 0.924 21 F CB 1.266 40.103 39.000 -0.273 0.000 1.348 21 F HN 0.158 nan 8.300 nan 0.000 0.467 22 T N -0.786 113.346 114.554 -0.702 0.000 3.044 22 T HA 0.284 4.634 4.350 0.000 0.000 0.250 22 T C 0.273 174.859 174.700 -0.190 0.000 1.081 22 T CA 0.413 62.286 62.100 -0.379 0.000 1.040 22 T CB -0.093 68.505 68.868 -0.450 0.000 0.962 22 T HN 0.525 nan 8.240 nan 0.000 0.506 23 M N -0.237 119.264 119.600 -0.165 0.000 2.575 23 M HA 0.634 5.114 4.480 0.000 0.000 0.284 23 M C -2.034 174.418 176.300 0.253 0.000 1.253 23 M CA -0.744 54.610 55.300 0.090 0.000 0.861 23 M CB 2.451 35.089 32.600 0.064 0.000 1.733 23 M HN -0.239 nan 8.290 nan 0.000 0.462 24 E N 3.301 123.630 120.200 0.215 0.000 2.070 24 E HA 0.414 4.764 4.350 0.000 0.000 0.261 24 E C -2.280 174.396 176.600 0.127 0.000 0.926 24 E CA -1.747 54.781 56.400 0.214 0.000 0.760 24 E CB 0.969 30.824 29.700 0.258 0.000 1.133 24 E HN 0.453 nan 8.360 nan 0.000 0.420 25 P HA -0.012 nan 4.420 nan 0.000 0.271 25 P C -0.351 176.926 177.300 -0.039 0.000 1.233 25 P CA -0.342 62.788 63.100 0.051 0.000 0.789 25 P CB 0.643 32.380 31.700 0.061 0.000 0.951 26 D N 0.199 120.557 120.400 -0.071 0.000 2.412 26 D HA 0.183 4.823 4.640 0.000 0.000 0.257 26 D C -0.684 175.478 176.300 -0.230 0.000 1.217 26 D CA 0.632 54.524 54.000 -0.179 0.000 0.897 26 D CB 0.057 40.776 40.800 -0.135 0.000 1.132 26 D HN 0.138 nan 8.370 nan 0.000 0.493 27 S N 3.034 118.432 115.700 -0.503 0.000 2.548 27 S HA 0.683 5.153 4.470 0.000 0.000 0.286 27 S C -0.891 173.256 174.600 -0.756 0.000 1.098 27 S CA -1.012 56.900 58.200 -0.479 0.000 0.930 27 S CB 1.740 64.808 63.200 -0.220 0.000 1.070 27 S HN 0.577 nan 8.310 nan 0.000 0.480 28 K N -0.381 119.789 120.400 -0.384 0.000 2.548 28 K HA 0.534 4.854 4.320 0.000 0.000 0.282 28 K C -1.033 175.486 176.600 -0.136 0.000 1.006 28 K CA -0.825 55.312 56.287 -0.250 0.000 0.892 28 K CB 0.899 33.273 32.500 -0.209 0.000 1.499 28 K HN 0.498 nan 8.250 nan 0.000 0.433 29 V N 0.345 120.229 119.914 -0.051 0.000 2.530 29 V HA 0.532 4.652 4.120 0.000 0.000 0.282 29 V C -0.420 175.652 176.094 -0.036 0.000 1.048 29 V CA -0.374 61.845 62.300 -0.135 0.000 0.997 29 V CB -0.044 31.688 31.823 -0.151 0.000 0.987 29 V HN 0.647 nan 8.190 nan 0.000 0.477 30 I N 6.271 126.752 120.570 -0.150 0.000 2.433 30 I HA 0.493 4.663 4.170 0.000 0.000 0.292 30 I C -0.438 175.577 176.117 -0.169 0.000 1.001 30 I CA -0.561 60.647 61.300 -0.152 0.000 1.119 30 I CB 2.027 39.903 38.000 -0.207 0.000 1.289 30 I HN 0.552 nan 8.210 nan 0.000 0.438 31 I N 6.751 127.229 120.570 -0.153 0.000 2.321 31 I HA 0.282 4.452 4.170 0.000 0.000 0.291 31 I C -0.201 175.682 176.117 -0.389 0.000 0.998 31 I CA -0.684 60.489 61.300 -0.212 0.000 1.227 31 I CB 1.701 39.650 38.000 -0.084 0.000 1.368 31 I HN 0.288 nan 8.210 nan 0.000 0.466 32 V N 8.324 127.850 119.914 -0.647 0.000 2.370 32 V HA 0.670 4.790 4.120 0.000 0.000 0.283 32 V C -2.506 173.215 176.094 -0.622 0.000 1.023 32 V CA -1.956 59.867 62.300 -0.794 0.000 0.857 32 V CB 1.434 32.662 31.823 -0.992 0.000 0.985 32 V HN 0.474 nan 8.190 nan 0.000 0.443 33 P HA 0.416 nan 4.420 nan 0.000 0.278 33 P C -0.553 176.704 177.300 -0.072 0.000 1.266 33 P CA -0.618 62.382 63.100 -0.166 0.000 0.807 33 P CB 0.618 32.270 31.700 -0.081 0.000 1.094 34 R N 0.717 121.211 120.500 -0.009 0.000 2.811 34 R HA 0.053 4.393 4.340 0.000 0.000 0.265 34 R C 0.684 177.007 176.300 0.038 0.000 1.026 34 R CA 0.212 56.326 56.100 0.023 0.000 1.142 34 R CB -0.653 29.660 30.300 0.022 0.000 1.027 34 R HN 0.504 nan 8.270 nan 0.000 0.465 35 N N 0.791 119.506 118.700 0.027 0.000 2.708 35 N HA -0.291 4.449 4.740 0.000 0.000 0.251 35 N C -0.148 175.391 175.510 0.048 0.000 1.017 35 N CA 1.112 54.173 53.050 0.018 0.000 0.742 35 N CB -0.925 37.557 38.487 -0.008 0.000 0.943 35 N HN 0.627 nan 8.380 nan 0.000 0.539 36 Y N 0.359 120.625 120.300 -0.057 0.000 2.347 36 Y HA 0.222 4.772 4.550 0.000 0.000 0.294 36 Y C 1.424 177.288 175.900 -0.060 0.000 1.117 36 Y CA 1.577 59.638 58.100 -0.066 0.000 1.184 36 Y CB 0.431 38.836 38.460 -0.090 0.000 1.047 36 Y HN 0.338 nan 8.280 nan 0.000 0.546 37 G N 1.948 110.785 108.800 0.063 0.000 3.322 37 G HA2 -0.070 3.890 3.960 0.000 0.000 0.686 37 G HA3 -0.070 3.890 3.960 0.000 0.000 0.686 37 G C -1.353 173.561 174.900 0.023 0.000 1.015 37 G CA -0.320 44.764 45.100 -0.028 0.000 0.826 37 G HN 0.165 nan 8.290 nan 0.000 0.538 38 I N 3.134 123.690 120.570 -0.024 0.000 2.465 38 I HA 0.482 4.652 4.170 0.000 0.000 0.291 38 I C 0.989 176.966 176.117 -0.234 0.000 1.014 38 I CA -1.004 60.225 61.300 -0.118 0.000 1.093 38 I CB 1.766 39.704 38.000 -0.103 0.000 1.267 38 I HN 0.659 nan 8.210 nan 0.000 0.431 39 R N 5.103 125.379 120.500 -0.373 0.000 2.738 39 R HA 0.426 4.766 4.340 0.000 0.000 0.275 39 R C 0.425 176.512 176.300 -0.355 0.000 1.121 39 R CA -0.501 55.420 56.100 -0.299 0.000 1.207 39 R CB 1.048 31.229 30.300 -0.198 0.000 1.141 39 R HN 0.553 nan 8.270 nan 0.000 0.571 40 L N -0.209 120.939 121.223 -0.125 0.000 2.347 40 L HA 0.259 4.599 4.340 0.000 0.000 0.196 40 L C 0.608 177.558 176.870 0.134 0.000 1.072 40 L CA 0.463 55.279 54.840 -0.040 0.000 0.817 40 L CB 0.114 42.147 42.059 -0.043 0.000 1.029 40 L HN 0.283 nan 8.230 nan 0.000 0.478 41 L N -0.195 121.091 121.223 0.104 0.000 2.334 41 L HA 0.229 4.570 4.340 0.000 0.000 0.276 41 L C 0.804 177.771 176.870 0.161 0.000 1.014 41 L CA -0.285 54.632 54.840 0.128 0.000 0.815 41 L CB 2.232 44.331 42.059 0.068 0.000 1.268 41 L HN -0.059 nan 8.230 nan 0.000 0.428 42 E N 1.315 121.617 120.200 0.170 0.000 2.204 42 E HA -0.123 4.227 4.350 0.000 0.000 0.194 42 E C 1.341 177.991 176.600 0.082 0.000 0.989 42 E CA 1.504 57.994 56.400 0.150 0.000 0.824 42 E CB 0.303 30.056 29.700 0.088 0.000 0.756 42 E HN 0.432 nan 8.360 nan 0.000 0.477 43 K N -0.143 120.293 120.400 0.061 0.000 2.314 43 K HA 0.061 4.381 4.320 0.000 0.000 0.198 43 K C 0.387 177.009 176.600 0.036 0.000 1.045 43 K CA 0.183 56.495 56.287 0.043 0.000 0.988 43 K CB 0.375 32.897 32.500 0.036 0.000 0.783 43 K HN 0.104 nan 8.250 nan 0.000 0.484 44 E N 0.992 121.216 120.200 0.039 0.000 2.214 44 E HA 0.093 4.444 4.350 0.000 0.000 0.274 44 E C -0.256 176.357 176.600 0.020 0.000 0.977 44 E CA -0.348 56.069 56.400 0.028 0.000 0.827 44 E CB 0.875 30.593 29.700 0.031 0.000 1.130 44 E HN -0.117 nan 8.360 nan 0.000 0.394 45 N N 3.099 121.805 118.700 0.009 0.000 2.376 45 N HA 0.117 4.857 4.740 0.000 0.000 0.249 45 N C -1.339 174.163 175.510 -0.013 0.000 1.140 45 N CA -0.021 53.027 53.050 -0.003 0.000 0.870 45 N CB 0.418 38.901 38.487 -0.007 0.000 1.124 45 N HN 0.156 nan 8.380 nan 0.000 0.505 46 V N 1.731 121.639 119.914 -0.010 0.000 2.432 46 V HA 0.210 4.330 4.120 0.000 0.000 0.271 46 V C 0.560 176.633 176.094 -0.036 0.000 1.046 46 V CA -0.674 61.617 62.300 -0.015 0.000 0.945 46 V CB 1.084 32.908 31.823 0.001 0.000 0.992 46 V HN 0.083 nan 8.190 nan 0.000 0.471 47 V N 4.787 124.673 119.914 -0.046 0.000 2.667 47 V HA 0.670 4.790 4.120 0.000 0.000 0.308 47 V C -0.504 175.560 176.094 -0.051 0.000 1.048 47 V CA -0.743 61.516 62.300 -0.068 0.000 0.928 47 V CB 2.049 33.821 31.823 -0.085 0.000 1.004 47 V HN 0.559 nan 8.190 nan 0.000 0.444 48 I N 2.982 123.519 120.570 -0.054 0.000 2.404 48 I HA 0.418 4.588 4.170 0.000 0.000 0.293 48 I C 0.078 176.178 176.117 -0.027 0.000 0.992 48 I CA -0.460 60.821 61.300 -0.032 0.000 1.149 48 I CB 1.213 39.201 38.000 -0.020 0.000 1.315 48 I HN 0.817 nan 8.210 nan 0.000 0.446 49 N N 5.634 124.318 118.700 -0.028 0.000 2.475 49 N HA 0.057 4.797 4.740 0.000 0.000 0.267 49 N C -0.187 175.308 175.510 -0.024 0.000 1.169 49 N CA -0.172 52.862 53.050 -0.027 0.000 0.947 49 N CB 0.448 38.911 38.487 -0.040 0.000 1.061 49 N HN 0.491 nan 8.380 nan 0.000 0.466 50 N N 1.417 120.123 118.700 0.010 0.000 2.422 50 N HA 0.080 4.820 4.740 0.000 0.000 0.264 50 N C -0.009 175.452 175.510 -0.081 0.000 1.063 50 N CA -0.241 52.818 53.050 0.014 0.000 0.959 50 N CB 1.537 40.125 38.487 0.168 0.000 1.087 50 N HN 0.258 nan 8.380 nan 0.000 0.483 51 S N 1.467 117.007 115.700 -0.267 0.000 2.383 51 S HA -0.042 4.428 4.470 0.000 0.000 0.227 51 S C -0.086 174.236 174.600 -0.464 0.000 1.026 51 S CA 1.000 58.900 58.200 -0.499 0.000 0.981 51 S CB -0.318 62.316 63.200 -0.945 0.000 0.818 51 S HN 0.632 nan 8.310 nan 0.000 0.472 52 Y N 0.208 120.570 120.300 0.103 0.000 2.496 52 Y HA 0.716 5.266 4.550 0.000 0.000 0.331 52 Y C 0.251 176.274 175.900 0.205 0.000 1.140 52 Y CA -1.994 56.184 58.100 0.129 0.000 1.166 52 Y CB 0.519 39.049 38.460 0.118 0.000 1.249 52 Y HN 0.005 nan 8.280 nan 0.000 0.479 53 A N 2.476 125.474 122.820 0.297 0.000 2.304 53 A HA 0.849 5.169 4.320 0.000 0.000 0.301 53 A C -1.173 176.542 177.584 0.218 0.000 1.132 53 A CA -0.348 51.746 52.037 0.096 0.000 0.819 53 A CB -0.127 18.887 19.000 0.024 0.000 1.094 53 A HN 0.688 nan 8.150 nan 0.000 0.492 54 F N -0.589 119.372 119.950 0.018 0.000 2.665 54 F HA 0.648 5.175 4.527 0.000 0.000 0.308 54 F C -0.858 174.921 175.800 -0.035 0.000 1.112 54 F CA -1.255 56.751 58.000 0.011 0.000 0.972 54 F CB 0.847 39.865 39.000 0.030 0.000 1.295 54 F HN 0.428 nan 8.300 nan 0.000 0.440 55 V N 0.389 120.376 119.914 0.123 0.000 2.994 55 V HA 1.089 5.209 4.120 0.000 0.000 0.318 55 V C 0.131 176.169 176.094 -0.093 0.000 1.085 55 V CA -0.349 61.924 62.300 -0.044 0.000 0.998 55 V CB 0.960 32.737 31.823 -0.078 0.000 1.063 55 V HN 1.588 nan 8.190 nan 0.000 0.447 56 G N 1.017 109.561 108.800 -0.426 0.000 2.313 56 G HA2 0.463 4.423 3.960 0.000 0.000 0.296 56 G HA3 0.463 4.423 3.960 0.000 0.000 0.296 56 G C -1.637 172.886 174.900 -0.627 0.000 1.356 56 G CA -0.942 43.773 45.100 -0.642 0.000 0.833 56 G HN 0.703 nan 8.290 nan 0.000 0.552 57 M N 0.659 120.015 119.600 -0.406 0.000 2.235 57 M HA 0.702 5.182 4.480 0.000 0.000 0.351 57 M C 0.667 176.652 176.300 -0.525 0.000 1.178 57 M CA 1.127 56.236 55.300 -0.319 0.000 1.143 57 M CB 0.949 33.454 32.600 -0.159 0.000 1.530 57 M HN 1.583 nan 8.290 nan 0.000 0.461 58 G N 0.931 109.299 108.800 -0.721 0.000 2.428 58 G HA2 0.539 4.499 3.960 0.000 0.000 0.305 58 G HA3 0.539 4.499 3.960 0.000 0.000 0.305 58 G C -1.928 172.603 174.900 -0.615 0.000 1.260 58 G CA -0.206 44.239 45.100 -1.090 0.000 0.853 58 G HN 0.814 nan 8.290 nan 0.000 0.480 59 S N -1.757 113.735 115.700 -0.346 0.000 2.564 59 S HA 0.649 5.119 4.470 0.000 0.000 0.274 59 S C 0.459 175.017 174.600 -0.071 0.000 1.124 59 S CA 0.701 58.826 58.200 -0.125 0.000 0.869 59 S CB 1.708 64.929 63.200 0.035 0.000 1.105 59 S HN 1.606 nan 8.310 nan 0.000 0.472 60 T N -0.194 114.325 114.554 -0.058 0.000 3.085 60 T HA 0.282 4.632 4.350 0.000 0.000 0.264 60 T C 0.294 174.995 174.700 0.001 0.000 1.019 60 T CA -0.162 61.921 62.100 -0.028 0.000 0.910 60 T CB -0.102 68.734 68.868 -0.053 0.000 1.059 60 T HN 0.481 nan 8.240 nan 0.000 0.542 61 D N 2.299 122.701 120.400 0.003 0.000 2.144 61 D HA 0.069 4.709 4.640 0.000 0.000 0.199 61 D C 1.333 177.651 176.300 0.029 0.000 0.984 61 D CA 0.808 54.814 54.000 0.010 0.000 0.834 61 D CB -0.049 40.756 40.800 0.007 0.000 0.955 61 D HN 0.710 nan 8.370 nan 0.000 0.465 62 I N -2.446 118.155 120.570 0.052 0.000 3.674 62 I HA 0.207 4.377 4.170 0.000 0.000 0.287 62 I C 1.439 177.624 176.117 0.113 0.000 1.270 62 I CA -0.752 60.592 61.300 0.074 0.000 0.949 62 I CB 0.395 38.431 38.000 0.060 0.000 1.474 62 I HN -0.314 nan 8.210 nan 0.000 0.636 63 T N 0.678 115.320 114.554 0.147 0.000 2.564 63 T HA -0.073 4.277 4.350 0.000 0.000 0.259 63 T C 0.998 175.774 174.700 0.126 0.000 1.087 63 T CA 1.330 63.502 62.100 0.119 0.000 1.184 63 T CB -0.511 68.415 68.868 0.098 0.000 0.864 63 T HN 0.636 nan 8.240 nan 0.000 0.403 64 S N 2.521 118.301 115.700 0.134 0.000 2.614 64 S HA 0.331 4.801 4.470 0.000 0.000 0.265 64 S C -2.462 172.247 174.600 0.181 0.000 1.303 64 S CA -1.120 57.112 58.200 0.054 0.000 1.000 64 S CB 0.570 63.590 63.200 -0.299 0.000 0.935 64 S HN 0.207 nan 8.310 nan 0.000 0.551 65 P HA 0.168 nan 4.420 nan 0.000 0.271 65 P C -0.782 176.623 177.300 0.175 0.000 1.220 65 P CA -0.381 62.766 63.100 0.079 0.000 0.768 65 P CB 0.357 32.031 31.700 -0.045 0.000 0.848 66 V N 4.453 124.453 119.914 0.143 0.000 2.394 66 V HA 0.492 4.612 4.120 0.000 0.000 0.282 66 V C -0.952 175.151 176.094 0.015 0.000 1.031 66 V CA -0.652 61.750 62.300 0.170 0.000 0.881 66 V CB 0.526 32.435 31.823 0.144 0.000 0.982 66 V HN 0.202 nan 8.190 nan 0.000 0.451 67 L N 6.698 127.968 121.223 0.079 0.000 2.307 67 L HA 0.528 4.868 4.340 0.000 0.000 0.284 67 L C 0.314 177.268 176.870 0.140 0.000 1.023 67 L CA -0.262 54.572 54.840 -0.010 0.000 0.810 67 L CB 1.725 43.838 42.059 0.091 0.000 1.231 67 L HN 0.761 nan 8.230 nan 0.000 0.423 68 Y N -0.154 120.237 120.300 0.153 0.000 2.365 68 Y HA 0.132 4.682 4.550 0.000 0.000 0.293 68 Y C 0.409 176.438 175.900 0.215 0.000 1.119 68 Y CA -0.773 57.435 58.100 0.180 0.000 1.203 68 Y CB -0.554 38.041 38.460 0.225 0.000 1.026 68 Y HN 0.676 nan 8.280 nan 0.000 0.549 69 D N -2.802 117.812 120.400 0.357 0.000 2.639 69 D HA 0.605 5.245 4.640 0.000 0.000 0.271 69 D C -0.193 176.290 176.300 0.305 0.000 1.254 69 D CA -0.447 53.768 54.000 0.358 0.000 0.810 69 D CB 1.677 42.784 40.800 0.510 0.000 1.351 69 D HN 0.225 nan 8.370 nan 0.000 0.427 70 G N -1.458 107.543 108.800 0.335 0.000 2.315 70 G HA2 0.516 4.476 3.960 0.000 0.000 0.294 70 G HA3 0.516 4.476 3.960 0.000 0.000 0.294 70 G C -1.850 173.218 174.900 0.279 0.000 1.300 70 G CA -0.350 44.940 45.100 0.317 0.000 0.843 70 G HN 1.105 nan 8.290 nan 0.000 0.527 71 V N 0.095 120.170 119.914 0.267 0.000 2.789 71 V HA 0.754 4.874 4.120 0.000 0.000 0.311 71 V C -0.278 175.939 176.094 0.205 0.000 1.073 71 V CA -1.080 61.344 62.300 0.206 0.000 0.921 71 V CB 1.554 33.498 31.823 0.201 0.000 1.009 71 V HN 1.217 nan 8.190 nan 0.000 0.426 72 N N 1.777 120.566 118.700 0.147 0.000 2.530 72 N HA 0.263 5.003 4.740 0.000 0.000 0.283 72 N C 0.738 176.305 175.510 0.095 0.000 1.238 72 N CA -0.412 52.749 53.050 0.185 0.000 0.971 72 N CB 0.671 39.240 38.487 0.137 0.000 1.195 72 N HN 0.845 nan 8.380 nan 0.000 0.583 73 E N -1.018 119.234 120.200 0.087 0.000 2.409 73 E HA -0.094 4.256 4.350 0.000 0.000 0.198 73 E C 0.214 176.774 176.600 -0.067 0.000 1.024 73 E CA 0.747 57.164 56.400 0.028 0.000 0.861 73 E CB -0.118 29.622 29.700 0.067 0.000 0.788 73 E HN 0.368 nan 8.360 nan 0.000 0.521 74 K N 0.055 120.351 120.400 -0.174 0.000 2.372 74 K HA 0.130 4.450 4.320 0.000 0.000 0.200 74 K C 0.964 177.489 176.600 -0.126 0.000 1.022 74 K CA 0.541 56.692 56.287 -0.227 0.000 1.125 74 K CB 1.086 33.296 32.500 -0.484 0.000 0.855 74 K HN 0.364 nan 8.250 nan 0.000 0.524 75 G N 1.448 110.211 108.800 -0.060 0.000 2.176 75 G HA2 -0.246 3.714 3.960 0.000 0.000 0.253 75 G HA3 -0.246 3.714 3.960 0.000 0.000 0.253 75 G C 0.089 174.983 174.900 -0.011 0.000 0.979 75 G CA -0.109 44.980 45.100 -0.018 0.000 0.641 75 G HN 0.325 nan 8.290 nan 0.000 0.530 76 L N 1.072 122.272 121.223 -0.038 0.000 2.410 76 L HA 0.624 4.965 4.340 0.000 0.000 0.273 76 L C 0.716 177.604 176.870 0.030 0.000 1.152 76 L CA 0.252 55.077 54.840 -0.026 0.000 0.855 76 L CB 0.526 42.542 42.059 -0.073 0.000 1.129 76 L HN 0.330 nan 8.230 nan 0.000 0.463 77 M N 3.928 123.552 119.600 0.041 0.000 2.591 77 M HA 0.715 5.195 4.480 0.000 0.000 0.306 77 M C -0.130 176.136 176.300 -0.056 0.000 1.190 77 M CA -0.598 54.721 55.300 0.031 0.000 0.889 77 M CB 2.320 34.940 32.600 0.034 0.000 1.728 77 M HN 0.631 nan 8.290 nan 0.000 0.458 78 G N 0.510 109.222 108.800 -0.147 0.000 2.523 78 G HA2 0.825 4.785 3.960 0.000 0.000 0.291 78 G HA3 0.825 4.785 3.960 0.000 0.000 0.291 78 G C -2.479 172.264 174.900 -0.262 0.000 1.450 78 G CA -0.432 44.423 45.100 -0.408 0.000 0.790 78 G HN 0.975 nan 8.290 nan 0.000 0.496 79 A N 0.032 122.633 122.820 -0.365 0.000 2.604 79 A HA 0.787 5.107 4.320 0.000 0.000 0.295 79 A C -0.454 177.124 177.584 -0.009 0.000 1.067 79 A CA -0.432 51.609 52.037 0.007 0.000 0.683 79 A CB 1.515 20.694 19.000 0.298 0.000 1.281 79 A HN 1.774 nan 8.150 nan 0.000 0.407 80 M N 1.379 121.058 119.600 0.133 0.000 2.129 80 M HA 0.812 5.292 4.480 0.000 0.000 0.348 80 M C -1.799 174.533 176.300 0.055 0.000 1.116 80 M CA -0.351 55.009 55.300 0.099 0.000 1.022 80 M CB 0.509 33.240 32.600 0.219 0.000 1.599 80 M HN 0.367 nan 8.290 nan 0.000 0.449 81 L N 2.987 124.220 121.223 0.017 0.000 2.341 81 L HA 0.546 4.886 4.340 0.000 0.000 0.267 81 L C -0.694 176.345 176.870 0.282 0.000 1.009 81 L CA -0.543 54.399 54.840 0.171 0.000 0.819 81 L CB 1.334 43.507 42.059 0.190 0.000 1.323 81 L HN 0.511 nan 8.230 nan 0.000 0.425 82 Y N 1.358 121.730 120.300 0.121 0.000 2.712 82 Y HA -0.026 4.525 4.550 0.000 0.000 0.333 82 Y C -0.304 175.668 175.900 0.120 0.000 1.225 82 Y CA 0.820 58.993 58.100 0.122 0.000 1.499 82 Y CB 0.129 38.661 38.460 0.120 0.000 1.288 82 Y HN 0.406 nan 8.280 nan 0.000 0.575 83 Y N 3.884 124.013 120.300 -0.284 0.000 2.501 83 Y HA 0.574 5.124 4.550 0.000 0.000 0.331 83 Y C -0.112 175.700 175.900 -0.147 0.000 0.950 83 Y CA -1.275 56.638 58.100 -0.311 0.000 1.120 83 Y CB -0.355 37.827 38.460 -0.464 0.000 1.154 83 Y HN 0.684 nan 8.280 nan 0.000 0.630 84 A N 1.412 124.191 122.820 -0.069 0.000 2.565 84 A HA 0.353 4.673 4.320 0.000 0.000 0.237 84 A C 1.401 178.910 177.584 -0.124 0.000 1.053 84 A CA 1.366 53.362 52.037 -0.069 0.000 0.755 84 A CB -0.439 18.624 19.000 0.104 0.000 0.980 84 A HN 1.529 nan 8.150 nan 0.000 0.506 85 T N -1.189 113.233 114.554 -0.220 0.000 6.885 85 T HA -0.268 4.082 4.350 0.000 0.000 0.286 85 T C 0.395 174.710 174.700 -0.641 0.000 2.119 85 T CA 2.379 64.256 62.100 -0.372 0.000 3.358 85 T CB -2.532 66.097 68.868 -0.399 0.000 1.764 85 T HN 0.948 nan 8.240 nan 0.000 1.202 86 F N 1.077 120.703 119.950 -0.540 0.000 2.640 86 F HA 0.705 5.232 4.527 0.000 0.000 0.285 86 F C 1.804 177.320 175.800 -0.474 0.000 1.031 86 F CA -0.041 57.570 58.000 -0.648 0.000 1.240 86 F CB 0.025 38.263 39.000 -1.271 0.000 1.011 86 F HN 0.487 nan 8.300 nan 0.000 0.656 87 A N 1.472 124.127 122.820 -0.275 0.000 2.522 87 A HA 0.398 4.718 4.320 0.000 0.000 0.256 87 A C 0.308 177.676 177.584 -0.360 0.000 1.086 87 A CA 0.694 52.655 52.037 -0.126 0.000 0.763 87 A CB -0.813 18.093 19.000 -0.156 0.000 1.024 87 A HN 0.284 nan 8.150 nan 0.000 0.502 88 T N 1.281 115.689 114.554 -0.243 0.000 2.809 88 T HA 0.663 5.013 4.350 0.000 0.000 0.284 88 T C -0.747 173.889 174.700 -0.107 0.000 0.992 88 T CA -0.554 61.407 62.100 -0.233 0.000 0.957 88 T CB 0.461 69.282 68.868 -0.078 0.000 0.942 88 T HN 0.375 nan 8.240 nan 0.000 0.439 89 Y N 1.654 122.001 120.300 0.079 0.000 2.568 89 Y HA 0.795 5.345 4.550 0.000 0.000 0.327 89 Y C 0.672 176.614 175.900 0.069 0.000 1.163 89 Y CA -1.684 56.468 58.100 0.086 0.000 1.219 89 Y CB 1.112 39.624 38.460 0.087 0.000 1.308 89 Y HN 1.025 nan 8.280 nan 0.000 0.503 90 A N 0.309 123.284 122.820 0.257 0.000 2.281 90 A HA 0.456 4.776 4.320 0.000 0.000 0.329 90 A C 0.318 177.979 177.584 0.129 0.000 1.122 90 A CA -0.486 51.643 52.037 0.153 0.000 0.850 90 A CB 0.503 19.576 19.000 0.122 0.000 1.207 90 A HN 0.812 nan 8.150 nan 0.000 0.495 91 D N -0.225 120.232 120.400 0.094 0.000 2.201 91 D HA 0.049 4.689 4.640 0.000 0.000 0.209 91 D C -0.168 176.170 176.300 0.064 0.000 0.961 91 D CA 1.102 55.148 54.000 0.076 0.000 0.861 91 D CB 0.392 41.229 40.800 0.061 0.000 0.997 91 D HN 0.566 nan 8.370 nan 0.000 0.486 92 E N 1.185 121.422 120.200 0.061 0.000 2.238 92 E HA 0.328 4.678 4.350 0.000 0.000 0.267 92 E C -2.391 174.245 176.600 0.059 0.000 0.887 92 E CA -2.121 54.311 56.400 0.054 0.000 0.769 92 E CB 1.954 31.680 29.700 0.044 0.000 1.187 92 E HN -0.018 nan 8.360 nan 0.000 0.416 93 P HA -0.022 nan 4.420 nan 0.000 0.265 93 P C 0.045 177.376 177.300 0.051 0.000 1.193 93 P CA 0.029 63.166 63.100 0.061 0.000 0.765 93 P CB 0.817 32.553 31.700 0.060 0.000 0.823 94 K N 3.517 123.949 120.400 0.053 0.000 2.414 94 K HA -0.006 4.314 4.320 0.000 0.000 0.272 94 K C 0.655 177.273 176.600 0.029 0.000 0.993 94 K CA -0.321 55.990 56.287 0.041 0.000 0.964 94 K CB 0.538 33.063 32.500 0.042 0.000 0.925 94 K HN 0.397 nan 8.250 nan 0.000 0.487 95 K N 2.256 122.669 120.400 0.021 0.000 2.412 95 K HA 0.076 4.396 4.320 0.000 0.000 0.281 95 K C 0.536 177.138 176.600 0.004 0.000 1.027 95 K CA 0.706 57.001 56.287 0.013 0.000 0.989 95 K CB 0.251 32.757 32.500 0.011 0.000 0.935 95 K HN 0.806 nan 8.250 nan 0.000 0.475 96 G N 1.469 110.268 108.800 -0.003 0.000 2.159 96 G HA2 -0.243 3.717 3.960 0.000 0.000 0.227 96 G HA3 -0.243 3.717 3.960 0.000 0.000 0.227 96 G C -0.011 174.868 174.900 -0.035 0.000 0.986 96 G CA 0.364 45.453 45.100 -0.018 0.000 0.651 96 G HN 1.217 nan 8.290 nan 0.000 0.523 97 T N -2.201 112.341 114.554 -0.021 0.000 2.883 97 T HA 0.760 5.110 4.350 0.000 0.000 0.296 97 T C -0.283 174.427 174.700 0.017 0.000 1.117 97 T CA 0.373 62.452 62.100 -0.035 0.000 1.006 97 T CB 2.491 71.350 68.868 -0.016 0.000 1.191 97 T HN 0.536 nan 8.240 nan 0.000 0.508 98 T N 0.942 115.532 114.554 0.059 0.000 2.925 98 T HA 0.695 5.045 4.350 0.000 0.000 0.285 98 T C 0.663 175.492 174.700 0.215 0.000 1.021 98 T CA -0.635 61.553 62.100 0.147 0.000 1.042 98 T CB 1.247 70.235 68.868 0.201 0.000 1.037 98 T HN 1.038 nan 8.240 nan 0.000 0.481 99 G N 0.896 109.779 108.800 0.139 0.000 2.432 99 G HA2 0.575 4.535 3.960 0.000 0.000 0.257 99 G HA3 0.575 4.535 3.960 0.000 0.000 0.257 99 G C -0.889 174.055 174.900 0.072 0.000 1.238 99 G CA -0.407 44.754 45.100 0.102 0.000 0.838 99 G HN 0.818 nan 8.290 nan 0.000 0.547 100 I N 1.662 122.246 120.570 0.024 0.000 2.656 100 I HA 0.286 4.456 4.170 0.000 0.000 0.292 100 I C -0.864 175.222 176.117 -0.051 0.000 1.144 100 I CA -1.160 60.108 61.300 -0.053 0.000 1.038 100 I CB 2.099 39.956 38.000 -0.237 0.000 1.244 100 I HN 0.448 nan 8.210 nan 0.000 0.420 101 N N 8.228 126.923 118.700 -0.008 0.000 2.497 101 N HA 0.201 4.942 4.740 0.000 0.000 0.268 101 N C -2.024 173.409 175.510 -0.128 0.000 1.171 101 N CA -1.402 51.593 53.050 -0.092 0.000 0.948 101 N CB 1.689 40.101 38.487 -0.124 0.000 1.069 101 N HN 0.371 nan 8.380 nan 0.000 0.460 102 P HA -0.145 nan 4.420 nan 0.000 0.218 102 P C 1.180 178.503 177.300 0.039 0.000 1.146 102 P CA 0.756 63.783 63.100 -0.122 0.000 0.820 102 P CB 0.405 31.890 31.700 -0.358 0.000 0.778 103 V N -2.374 117.487 119.914 -0.088 0.000 3.541 103 V HA -0.078 4.042 4.120 0.000 0.000 0.267 103 V C 0.931 176.983 176.094 -0.070 0.000 1.213 103 V CA 1.110 63.360 62.300 -0.084 0.000 1.149 103 V CB -0.954 30.742 31.823 -0.211 0.000 0.822 103 V HN 0.062 nan 8.190 nan 0.000 0.462 104 Y N -1.808 118.492 120.300 0.000 0.000 2.467 104 Y HA 0.250 4.800 4.550 0.000 0.000 0.250 104 Y C 1.913 177.764 175.900 -0.081 0.000 1.155 104 Y CA -0.388 57.693 58.100 -0.031 0.000 1.249 104 Y CB 0.009 38.430 38.460 -0.066 0.000 1.146 104 Y HN 0.045 nan 8.280 nan 0.000 0.524 105 V N -0.176 119.761 119.914 0.039 0.000 2.407 105 V HA -0.280 3.840 4.120 0.000 0.000 0.248 105 V C 2.156 178.222 176.094 -0.047 0.000 1.055 105 V CA 1.401 63.623 62.300 -0.131 0.000 1.049 105 V CB -0.368 31.174 31.823 -0.469 0.000 0.662 105 V HN 0.253 nan 8.190 nan 0.000 0.455 106 I N 0.039 120.649 120.570 0.066 0.000 2.163 106 I HA -0.150 4.020 4.170 0.000 0.000 0.240 106 I C 2.618 178.696 176.117 -0.065 0.000 1.081 106 I CA 1.537 62.893 61.300 0.093 0.000 1.353 106 I CB -1.536 36.549 38.000 0.141 0.000 1.054 106 I HN 0.272 nan 8.210 nan 0.000 0.407 107 S N 0.659 116.337 115.700 -0.037 0.000 2.365 107 S HA -0.221 4.249 4.470 0.000 0.000 0.225 107 S C 1.891 176.369 174.600 -0.203 0.000 1.039 107 S CA 1.257 59.386 58.200 -0.119 0.000 1.033 107 S CB -0.263 63.014 63.200 0.128 0.000 0.887 107 S HN 0.462 nan 8.310 nan 0.000 0.447 108 Q N 0.316 120.043 119.800 -0.123 0.000 2.124 108 Q HA -0.026 4.314 4.340 0.000 0.000 0.202 108 Q C 2.409 178.308 176.000 -0.168 0.000 0.977 108 Q CA 0.960 56.675 55.803 -0.148 0.000 0.850 108 Q CB -0.608 28.006 28.738 -0.207 0.000 0.901 108 Q HN 0.434 nan 8.270 nan 0.000 0.429 109 V N 0.588 120.385 119.914 -0.194 0.000 2.346 109 V HA -0.196 3.924 4.120 0.000 0.000 0.244 109 V C 2.247 178.191 176.094 -0.250 0.000 1.037 109 V CA 0.914 63.071 62.300 -0.239 0.000 1.029 109 V CB -0.404 31.202 31.823 -0.361 0.000 0.663 109 V HN 0.196 nan 8.190 nan 0.000 0.454 110 L N 1.111 122.131 121.223 -0.338 0.000 2.079 110 L HA -0.092 4.248 4.340 0.000 0.000 0.210 110 L C 2.452 179.115 176.870 -0.345 0.000 1.081 110 L CA 2.317 56.893 54.840 -0.440 0.000 0.752 110 L CB -1.532 40.020 42.059 -0.846 0.000 0.896 110 L HN 0.376 nan 8.230 nan 0.000 0.433 111 G N -1.819 106.750 108.800 -0.385 0.000 2.484 111 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 111 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 111 G C 1.202 176.166 174.900 0.106 0.000 1.130 111 G CA 0.695 45.858 45.100 0.105 0.000 0.784 111 G HN 0.497 nan 8.290 nan 0.000 0.543 112 N N -1.886 116.852 118.700 0.063 0.000 2.143 112 N HA 0.235 4.975 4.740 0.000 0.000 0.229 112 N C -0.823 174.792 175.510 0.176 0.000 1.294 112 N CA -0.326 52.752 53.050 0.047 0.000 0.883 112 N CB 1.240 39.718 38.487 -0.015 0.000 1.148 112 N HN 0.116 nan 8.380 nan 0.000 0.511 113 C N -0.668 118.741 119.300 0.180 0.000 2.707 113 C HA 0.503 4.963 4.460 0.000 0.000 0.313 113 C C 1.454 176.430 174.990 -0.024 0.000 1.209 113 C CA -0.594 58.455 59.018 0.052 0.000 1.635 113 C CB 1.796 29.462 27.740 -0.123 0.000 2.206 113 C HN 0.027 nan 8.230 nan 0.000 0.485 114 V N 0.391 120.258 119.914 -0.079 0.000 2.996 114 V HA 0.153 4.273 4.120 0.000 0.000 0.235 114 V C 0.928 176.950 176.094 -0.120 0.000 1.205 114 V CA 1.018 63.222 62.300 -0.160 0.000 1.225 114 V CB 0.168 31.896 31.823 -0.159 0.000 0.995 114 V HN 0.883 nan 8.190 nan 0.000 0.484 115 T N 0.323 114.820 114.554 -0.096 0.000 2.945 115 T HA 0.362 4.712 4.350 0.000 0.000 0.286 115 T C 1.111 175.750 174.700 -0.101 0.000 1.025 115 T CA 0.296 62.348 62.100 -0.081 0.000 1.039 115 T CB 2.066 70.900 68.868 -0.058 0.000 1.068 115 T HN 0.117 nan 8.240 nan 0.000 0.497 116 V N 0.367 120.235 119.914 -0.076 0.000 2.515 116 V HA -0.082 4.038 4.120 0.000 0.000 0.250 116 V C 1.712 177.759 176.094 -0.078 0.000 1.058 116 V CA 1.620 63.873 62.300 -0.078 0.000 1.064 116 V CB -0.569 31.238 31.823 -0.026 0.000 0.675 116 V HN 0.817 nan 8.190 nan 0.000 0.461 117 D N 0.563 120.928 120.400 -0.059 0.000 2.178 117 D HA -0.160 4.480 4.640 0.000 0.000 0.202 117 D C 1.718 177.979 176.300 -0.064 0.000 0.974 117 D CA 1.653 55.623 54.000 -0.050 0.000 0.841 117 D CB -0.129 40.650 40.800 -0.035 0.000 0.953 117 D HN 0.492 nan 8.370 nan 0.000 0.478 118 D N 0.881 121.235 120.400 -0.077 0.000 2.097 118 D HA -0.100 4.540 4.640 0.000 0.000 0.195 118 D C 2.441 178.673 176.300 -0.113 0.000 0.989 118 D CA 0.386 54.339 54.000 -0.078 0.000 0.827 118 D CB -0.337 40.421 40.800 -0.070 0.000 0.966 118 D HN 0.049 nan 8.370 nan 0.000 0.456 119 V N 1.317 121.120 119.914 -0.184 0.000 2.252 119 V HA -0.267 3.853 4.120 0.000 0.000 0.249 119 V C 2.546 178.548 176.094 -0.155 0.000 1.056 119 V CA 1.342 63.476 62.300 -0.277 0.000 1.022 119 V CB -0.476 31.044 31.823 -0.505 0.000 0.641 119 V HN 0.157 nan 8.190 nan 0.000 0.445 120 I N -0.204 120.305 120.570 -0.101 0.000 2.163 120 I HA -0.282 3.888 4.170 0.000 0.000 0.243 120 I C 2.557 178.645 176.117 -0.048 0.000 1.085 120 I CA 1.877 63.146 61.300 -0.052 0.000 1.347 120 I CB -0.472 37.506 38.000 -0.036 0.000 1.044 120 I HN 0.395 nan 8.210 nan 0.000 0.408 121 E N 0.473 120.639 120.200 -0.057 0.000 2.031 121 E HA -0.236 4.114 4.350 0.000 0.000 0.193 121 E C 2.207 178.765 176.600 -0.071 0.000 0.994 121 E CA 0.953 57.318 56.400 -0.058 0.000 0.800 121 E CB -0.148 29.520 29.700 -0.054 0.000 0.752 121 E HN 0.315 nan 8.360 nan 0.000 0.447 122 K N 0.923 121.287 120.400 -0.061 0.000 2.000 122 K HA -0.180 4.140 4.320 0.000 0.000 0.218 122 K C 2.161 178.753 176.600 -0.013 0.000 1.053 122 K CA 1.084 57.353 56.287 -0.031 0.000 0.946 122 K CB -0.558 31.955 32.500 0.023 0.000 0.723 122 K HN 0.168 nan 8.250 nan 0.000 0.446 123 L N 0.995 122.250 121.223 0.053 0.000 2.263 123 L HA -0.189 4.151 4.340 0.000 0.000 0.216 123 L C 2.164 179.057 176.870 0.038 0.000 1.111 123 L CA 1.441 56.346 54.840 0.109 0.000 0.773 123 L CB -0.877 41.212 42.059 0.052 0.000 0.906 123 L HN 0.315 nan 8.230 nan 0.000 0.439 124 T N -0.966 113.565 114.554 -0.037 0.000 3.072 124 T HA -0.048 4.302 4.350 0.000 0.000 0.266 124 T C 1.638 176.274 174.700 -0.108 0.000 1.127 124 T CA 1.160 63.229 62.100 -0.052 0.000 1.107 124 T CB 0.020 68.857 68.868 -0.051 0.000 0.910 124 T HN 0.537 nan 8.240 nan 0.000 0.513 125 S N -0.422 115.133 115.700 -0.242 0.000 2.578 125 S HA 0.334 4.804 4.470 0.000 0.000 0.231 125 S C -0.250 174.038 174.600 -0.519 0.000 0.994 125 S CA -0.755 57.227 58.200 -0.364 0.000 0.956 125 S CB -0.005 62.911 63.200 -0.472 0.000 0.870 125 S HN 0.280 nan 8.310 nan 0.000 0.494 126 Y N 1.067 121.363 120.300 -0.007 0.000 2.587 126 Y HA 0.699 5.249 4.550 0.000 0.000 0.337 126 Y C 0.258 176.167 175.900 0.016 0.000 1.065 126 Y CA -1.204 56.895 58.100 -0.001 0.000 1.126 126 Y CB 1.748 40.200 38.460 -0.014 0.000 1.279 126 Y HN -0.046 nan 8.280 nan 0.000 0.489 127 T N 3.159 117.840 114.554 0.213 0.000 2.906 127 T HA 0.406 4.756 4.350 0.000 0.000 0.302 127 T C -0.818 173.953 174.700 0.119 0.000 1.002 127 T CA -0.662 61.522 62.100 0.140 0.000 0.988 127 T CB 0.211 69.142 68.868 0.106 0.000 0.972 127 T HN 0.254 nan 8.240 nan 0.000 0.447 128 L N 3.923 125.216 121.223 0.117 0.000 2.453 128 L HA 0.381 4.721 4.340 0.000 0.000 0.272 128 L C 0.075 176.965 176.870 0.033 0.000 1.182 128 L CA 0.367 55.229 54.840 0.037 0.000 0.858 128 L CB 0.100 42.192 42.059 0.055 0.000 1.120 128 L HN 0.432 nan 8.230 nan 0.000 0.474 129 L N 2.377 123.562 121.223 -0.064 0.000 2.301 129 L HA 0.402 4.742 4.340 0.000 0.000 0.264 129 L C 0.641 177.488 176.870 -0.038 0.000 1.016 129 L CA -0.643 54.199 54.840 0.004 0.000 0.821 129 L CB 1.450 43.522 42.059 0.021 0.000 1.346 129 L HN 0.568 nan 8.230 nan 0.000 0.429 130 N N 1.503 120.266 118.700 0.104 0.000 3.111 130 N HA -0.011 4.729 4.740 0.000 0.000 0.302 130 N C -0.455 175.110 175.510 0.092 0.000 1.317 130 N CA -0.059 53.090 53.050 0.165 0.000 1.151 130 N CB 0.345 38.954 38.487 0.203 0.000 1.456 130 N HN 0.516 nan 8.380 nan 0.000 0.547 131 E N 0.677 120.891 120.200 0.023 0.000 2.197 131 E HA 0.389 4.739 4.350 0.000 0.000 0.281 131 E C -0.536 176.067 176.600 0.005 0.000 0.995 131 E CA -0.663 55.747 56.400 0.017 0.000 0.808 131 E CB 1.287 30.986 29.700 -0.000 0.000 1.093 131 E HN 0.261 nan 8.360 nan 0.000 0.394 132 A N 4.136 126.973 122.820 0.030 0.000 2.250 132 A HA 0.409 4.729 4.320 0.000 0.000 0.283 132 A C -0.342 177.220 177.584 -0.037 0.000 1.206 132 A CA -0.181 51.867 52.037 0.019 0.000 0.840 132 A CB 0.230 19.272 19.000 0.071 0.000 1.220 132 A HN 0.886 nan 8.150 nan 0.000 0.505 133 N N -2.985 115.679 118.700 -0.060 0.000 2.494 133 N HA 0.438 5.178 4.740 0.000 0.000 0.270 133 N C -0.457 175.024 175.510 -0.049 0.000 1.285 133 N CA -0.702 52.302 53.050 -0.076 0.000 0.812 133 N CB 0.767 39.172 38.487 -0.136 0.000 1.557 133 N HN 0.151 nan 8.380 nan 0.000 0.487 134 I N 0.696 121.250 120.570 -0.027 0.000 2.493 134 I HA -0.074 4.096 4.170 0.000 0.000 0.254 134 I C 1.821 177.935 176.117 -0.005 0.000 1.160 134 I CA 0.650 61.948 61.300 -0.004 0.000 1.445 134 I CB -0.471 37.533 38.000 0.007 0.000 1.086 134 I HN 0.771 nan 8.210 nan 0.000 0.433 135 I N -2.749 117.808 120.570 -0.022 0.000 2.546 135 I HA -0.140 4.030 4.170 0.000 0.000 0.255 135 I C 1.806 177.916 176.117 -0.013 0.000 1.163 135 I CA 1.595 62.890 61.300 -0.008 0.000 1.457 135 I CB -0.347 37.650 38.000 -0.005 0.000 1.092 135 I HN 0.087 nan 8.210 nan 0.000 0.434 136 L N 0.550 121.723 121.223 -0.083 0.000 2.609 136 L HA 0.445 4.785 4.340 0.000 0.000 0.230 136 L C 1.812 178.645 176.870 -0.062 0.000 1.064 136 L CA 0.770 55.520 54.840 -0.151 0.000 0.873 136 L CB 0.206 41.966 42.059 -0.497 0.000 1.139 136 L HN 0.499 nan 8.230 nan 0.000 0.490 137 G N 1.206 109.992 108.800 -0.023 0.000 2.213 137 G HA2 -0.290 3.670 3.960 0.000 0.000 0.236 137 G HA3 -0.290 3.670 3.960 0.000 0.000 0.236 137 G C 0.119 175.164 174.900 0.243 0.000 0.991 137 G CA 0.256 45.440 45.100 0.139 0.000 0.629 137 G HN 0.331 nan 8.290 nan 0.000 0.517 138 F N -1.751 118.240 119.950 0.067 0.000 2.686 138 F HA 0.857 5.384 4.527 0.000 0.000 0.311 138 F C -0.152 175.698 175.800 0.084 0.000 1.128 138 F CA -1.680 56.363 58.000 0.072 0.000 0.946 138 F CB 0.853 39.899 39.000 0.077 0.000 1.336 138 F HN 0.734 nan 8.300 nan 0.000 0.457 139 A N 2.871 125.807 122.820 0.194 0.000 2.396 139 A HA 0.598 4.918 4.320 0.000 0.000 0.279 139 A C -2.530 175.209 177.584 0.258 0.000 1.165 139 A CA -1.432 50.684 52.037 0.132 0.000 0.824 139 A CB -0.820 18.315 19.000 0.225 0.000 1.100 139 A HN 0.517 nan 8.150 nan 0.000 0.516 140 P HA 0.248 nan 4.420 nan 0.000 0.275 140 P C -2.840 174.530 177.300 0.116 0.000 1.227 140 P CA -1.592 61.580 63.100 0.119 0.000 0.781 140 P CB 0.266 32.000 31.700 0.056 0.000 0.906 141 P HA 0.231 nan 4.420 nan 0.000 0.271 141 P C -0.730 176.430 177.300 -0.233 0.000 1.233 141 P CA 0.499 63.482 63.100 -0.196 0.000 0.764 141 P CB 0.524 32.048 31.700 -0.293 0.000 0.825 142 L N 3.761 125.010 121.223 0.044 0.000 2.415 142 L HA 0.589 4.929 4.340 0.000 0.000 0.256 142 L C 0.248 177.056 176.870 -0.104 0.000 1.010 142 L CA -0.914 53.891 54.840 -0.059 0.000 0.826 142 L CB 2.434 44.409 42.059 -0.140 0.000 1.405 142 L HN 0.586 nan 8.230 nan 0.000 0.410 143 H N -1.051 117.728 119.070 -0.485 0.000 2.928 143 H HA 0.708 5.264 4.556 0.000 0.000 0.371 143 H C -1.974 172.933 175.328 -0.701 0.000 1.186 143 H CA -0.917 54.753 56.048 -0.630 0.000 1.134 143 H CB 2.013 31.316 29.762 -0.766 0.000 1.824 143 H HN 0.378 nan 8.280 nan 0.000 0.554 144 Y N -0.021 120.205 120.300 -0.123 0.000 2.499 144 Y HA 0.526 5.076 4.550 0.000 0.000 0.347 144 Y C 0.001 175.662 175.900 -0.398 0.000 0.987 144 Y CA -1.010 56.934 58.100 -0.260 0.000 1.044 144 Y CB 2.746 41.104 38.460 -0.170 0.000 1.245 144 Y HN 0.782 nan 8.280 nan 0.000 0.461 145 T N 2.670 116.952 114.554 -0.453 0.000 2.886 145 T HA 0.759 5.109 4.350 0.000 0.000 0.292 145 T C -1.769 172.415 174.700 -0.860 0.000 1.012 145 T CA -0.623 61.191 62.100 -0.477 0.000 0.982 145 T CB 0.378 69.076 68.868 -0.283 0.000 1.018 145 T HN 0.398 nan 8.240 nan 0.000 0.451 146 F N 1.510 121.338 119.950 -0.202 0.000 2.578 146 F HA 0.615 5.142 4.527 0.000 0.000 0.311 146 F C 0.313 175.981 175.800 -0.221 0.000 1.094 146 F CA -0.773 57.078 58.000 -0.248 0.000 0.923 146 F CB 2.752 41.657 39.000 -0.158 0.000 1.230 146 F HN 0.334 nan 8.300 nan 0.000 0.450 147 T N 1.310 115.832 114.554 -0.053 0.000 2.879 147 T HA 0.425 4.775 4.350 0.000 0.000 0.290 147 T C -0.996 173.701 174.700 -0.006 0.000 0.993 147 T CA -0.903 61.176 62.100 -0.035 0.000 0.975 147 T CB 1.444 70.286 68.868 -0.044 0.000 0.981 147 T HN 0.571 nan 8.240 nan 0.000 0.439 148 D N 1.768 122.166 120.400 -0.003 0.000 2.506 148 D HA 0.573 5.214 4.640 0.000 0.000 0.272 148 D C 1.530 177.828 176.300 -0.004 0.000 1.214 148 D CA -0.794 53.198 54.000 -0.014 0.000 1.067 148 D CB 0.273 41.054 40.800 -0.033 0.000 1.117 148 D HN 0.412 nan 8.370 nan 0.000 0.578 149 A N -0.121 122.693 122.820 -0.011 0.000 1.978 149 A HA -0.168 4.152 4.320 0.000 0.000 0.220 149 A C 2.043 179.627 177.584 0.000 0.000 1.170 149 A CA 2.412 54.448 52.037 -0.003 0.000 0.636 149 A CB -1.275 17.717 19.000 -0.014 0.000 0.810 149 A HN 0.634 nan 8.150 nan 0.000 0.448 150 S N -1.668 114.029 115.700 -0.005 0.000 2.474 150 S HA 0.281 4.751 4.470 0.000 0.000 0.235 150 S C 1.507 176.109 174.600 0.003 0.000 0.997 150 S CA 1.381 59.580 58.200 -0.003 0.000 0.949 150 S CB -0.430 62.765 63.200 -0.007 0.000 0.766 150 S HN 2.009 nan 8.310 nan 0.000 0.517 151 G N 0.262 109.066 108.800 0.007 0.000 2.159 151 G HA2 -0.220 3.740 3.960 0.000 0.000 0.227 151 G HA3 -0.220 3.740 3.960 0.000 0.000 0.227 151 G C -0.245 174.661 174.900 0.010 0.000 0.986 151 G CA 0.119 45.228 45.100 0.014 0.000 0.651 151 G HN 0.622 nan 8.290 nan 0.000 0.523 152 E N 1.017 121.220 120.200 0.004 0.000 2.316 152 E HA 0.492 4.842 4.350 0.000 0.000 0.275 152 E C -0.185 176.415 176.600 0.000 0.000 1.029 152 E CA 0.061 56.462 56.400 0.001 0.000 0.871 152 E CB 0.526 30.224 29.700 -0.002 0.000 1.022 152 E HN 0.200 nan 8.360 nan 0.000 0.418 153 S N 3.717 119.414 115.700 -0.005 0.000 2.549 153 S HA 0.574 5.044 4.470 0.000 0.000 0.297 153 S C -0.136 174.445 174.600 -0.030 0.000 1.115 153 S CA -0.741 57.449 58.200 -0.017 0.000 1.059 153 S CB 0.795 63.982 63.200 -0.022 0.000 1.046 153 S HN 0.500 nan 8.310 nan 0.000 0.506 154 I N -1.014 119.544 120.570 -0.020 0.000 2.828 154 I HA 0.836 5.006 4.170 0.000 0.000 0.302 154 I C -1.320 174.772 176.117 -0.040 0.000 1.101 154 I CA -1.175 60.116 61.300 -0.015 0.000 1.031 154 I CB 1.938 39.966 38.000 0.048 0.000 1.231 154 I HN 0.259 nan 8.210 nan 0.000 0.427 155 V N 5.118 125.003 119.914 -0.048 0.000 2.540 155 V HA 0.511 4.631 4.120 0.000 0.000 0.302 155 V C -0.347 175.802 176.094 0.091 0.000 1.035 155 V CA -0.501 61.772 62.300 -0.045 0.000 0.873 155 V CB 1.932 33.657 31.823 -0.164 0.000 0.992 155 V HN 0.452 nan 8.190 nan 0.000 0.428 156 I N 4.030 124.670 120.570 0.117 0.000 2.389 156 I HA 0.557 4.727 4.170 0.000 0.000 0.288 156 I C -0.110 176.129 176.117 0.203 0.000 0.999 156 I CA -0.487 60.931 61.300 0.197 0.000 1.129 156 I CB 1.616 39.793 38.000 0.295 0.000 1.288 156 I HN 0.693 nan 8.210 nan 0.000 0.444 157 E N 7.723 128.037 120.200 0.189 0.000 2.244 157 E HA 0.327 4.677 4.350 0.000 0.000 0.260 157 E C -2.472 174.291 176.600 0.272 0.000 0.884 157 E CA -1.662 54.831 56.400 0.155 0.000 0.777 157 E CB 2.606 32.376 29.700 0.116 0.000 1.197 157 E HN 0.264 nan 8.360 nan 0.000 0.416 158 P HA 0.134 nan 4.420 nan 0.000 0.256 158 P C -0.914 176.577 177.300 0.317 0.000 1.689 158 P CA -0.214 63.090 63.100 0.341 0.000 1.124 158 P CB 0.429 32.394 31.700 0.441 0.000 1.766 159 D N 1.771 122.340 120.400 0.281 0.000 2.340 159 D HA 0.076 4.716 4.640 0.000 0.000 0.251 159 D C 1.413 177.803 176.300 0.150 0.000 1.080 159 D CA -0.485 53.665 54.000 0.250 0.000 0.971 159 D CB 1.692 42.651 40.800 0.265 0.000 1.137 159 D HN 0.164 nan 8.370 nan 0.000 0.475 160 K N -0.069 120.394 120.400 0.104 0.000 2.089 160 K HA -0.193 4.127 4.320 0.000 0.000 0.210 160 K C 1.412 178.053 176.600 0.068 0.000 1.048 160 K CA 1.928 58.248 56.287 0.054 0.000 0.926 160 K CB -0.160 32.350 32.500 0.017 0.000 0.714 160 K HN 0.492 nan 8.250 nan 0.000 0.448 161 T N -2.368 112.237 114.554 0.084 0.000 3.160 161 T HA 0.312 4.662 4.350 0.000 0.000 0.257 161 T C 0.747 175.497 174.700 0.083 0.000 1.147 161 T CA 0.097 62.242 62.100 0.076 0.000 1.064 161 T CB 0.104 69.019 68.868 0.078 0.000 0.949 161 T HN 0.523 nan 8.240 nan 0.000 0.526 162 G N 0.786 109.647 108.800 0.102 0.000 2.354 162 G HA2 0.186 4.147 3.960 0.000 0.000 0.582 162 G HA3 0.186 4.147 3.960 0.000 0.000 0.582 162 G C -1.304 173.673 174.900 0.128 0.000 1.316 162 G CA -1.014 44.149 45.100 0.105 0.000 0.995 162 G HN 0.213 nan 8.290 nan 0.000 0.573 163 I N 1.487 122.130 120.570 0.122 0.000 2.517 163 I HA 0.278 4.448 4.170 0.000 0.000 0.285 163 I C 0.826 176.998 176.117 0.092 0.000 1.106 163 I CA 0.442 61.823 61.300 0.135 0.000 1.402 163 I CB 0.473 38.551 38.000 0.130 0.000 1.399 163 I HN 0.428 nan 8.210 nan 0.000 0.535 164 T N 8.048 122.662 114.554 0.100 0.000 2.767 164 T HA 0.566 4.916 4.350 0.000 0.000 0.284 164 T C 0.036 174.687 174.700 -0.082 0.000 0.973 164 T CA -0.306 61.795 62.100 0.001 0.000 0.996 164 T CB 1.085 69.984 68.868 0.052 0.000 0.927 164 T HN 0.203 nan 8.240 nan 0.000 0.456 165 I N 3.868 124.323 120.570 -0.193 0.000 2.404 165 I HA 0.308 4.478 4.170 0.000 0.000 0.293 165 I C 0.104 175.999 176.117 -0.371 0.000 0.992 165 I CA -0.656 60.542 61.300 -0.169 0.000 1.149 165 I CB 1.131 39.094 38.000 -0.061 0.000 1.315 165 I HN 0.552 nan 8.210 nan 0.000 0.446 166 H N 6.359 125.431 119.070 0.003 0.000 2.539 166 H HA 0.501 5.057 4.556 0.000 0.000 0.332 166 H C -0.532 174.752 175.328 -0.072 0.000 1.031 166 H CA -0.747 55.281 56.048 -0.034 0.000 1.206 166 H CB 1.445 31.140 29.762 -0.112 0.000 1.446 166 H HN 0.377 nan 8.280 nan 0.000 0.496 167 R N 1.917 122.450 120.500 0.054 0.000 2.486 167 R HA 0.169 4.510 4.340 0.000 0.000 0.286 167 R C 0.176 176.490 176.300 0.024 0.000 0.999 167 R CA -0.891 55.224 56.100 0.023 0.000 0.993 167 R CB 1.390 31.703 30.300 0.022 0.000 1.084 167 R HN 0.627 nan 8.270 nan 0.000 0.487 168 K N 0.096 120.499 120.400 0.006 0.000 3.148 168 K HA -0.193 4.127 4.320 0.000 0.000 0.267 168 K C 0.293 176.905 176.600 0.021 0.000 0.996 168 K CA 1.117 57.412 56.287 0.013 0.000 0.737 168 K CB -1.518 30.999 32.500 0.028 0.000 1.308 168 K HN 0.930 nan 8.250 nan 0.000 0.470 169 T N -2.150 112.385 114.554 -0.032 0.000 2.698 169 T HA 0.280 4.630 4.350 0.000 0.000 0.295 169 T C 1.540 176.275 174.700 0.058 0.000 1.007 169 T CA -0.062 62.020 62.100 -0.029 0.000 0.980 169 T CB 0.554 69.191 68.868 -0.386 0.000 1.036 169 T HN 0.378 nan 8.240 nan 0.000 0.526 170 I N -2.291 118.374 120.570 0.159 0.000 3.444 170 I HA 0.390 4.560 4.170 0.000 0.000 0.287 170 I C 1.382 177.519 176.117 0.033 0.000 1.302 170 I CA 0.044 61.398 61.300 0.089 0.000 1.368 170 I CB -1.193 36.863 38.000 0.093 0.000 1.048 170 I HN 1.019 nan 8.210 nan 0.000 0.487 171 G N 1.452 110.270 108.800 0.031 0.000 2.256 171 G HA2 -0.167 3.793 3.960 0.000 0.000 0.272 171 G HA3 -0.167 3.793 3.960 0.000 0.000 0.272 171 G C -0.231 174.668 174.900 -0.002 0.000 1.076 171 G CA 0.173 45.286 45.100 0.021 0.000 0.882 171 G HN 0.395 nan 8.290 nan 0.000 0.497 172 V N 0.422 120.322 119.914 -0.024 0.000 2.808 172 V HA 0.883 5.003 4.120 0.000 0.000 0.308 172 V C 0.054 176.096 176.094 -0.086 0.000 1.099 172 V CA -0.556 61.628 62.300 -0.194 0.000 0.920 172 V CB 2.300 33.781 31.823 -0.569 0.000 1.014 172 V HN 0.584 nan 8.190 nan 0.000 0.425 173 M N 3.526 123.074 119.600 -0.087 0.000 2.373 173 M HA 0.502 4.982 4.480 0.000 0.000 0.290 173 M C -0.242 176.100 176.300 0.070 0.000 1.143 173 M CA -0.103 55.255 55.300 0.097 0.000 0.949 173 M CB 2.470 35.075 32.600 0.009 0.000 1.756 173 M HN 0.971 nan 8.290 nan 0.000 0.494 174 T N 0.928 115.598 114.554 0.193 0.000 1.654 174 T HA 0.601 4.951 4.350 0.000 0.000 0.183 174 T C 0.101 175.021 174.700 0.368 0.000 0.710 174 T CA -0.227 61.992 62.100 0.198 0.000 1.182 174 T CB 0.401 69.372 68.868 0.172 0.000 3.311 174 T HN 0.706 nan 8.240 nan 0.000 0.424 175 N N 0.283 119.178 118.700 0.326 0.000 3.040 175 N HA 0.582 5.322 4.740 0.000 0.000 0.339 175 N C -0.671 175.014 175.510 0.292 0.000 1.387 175 N CA -0.853 52.386 53.050 0.314 0.000 0.745 175 N CB 0.417 39.062 38.487 0.263 0.000 1.237 175 N HN 0.505 nan 8.380 nan 0.000 0.565 176 S N 1.500 117.319 115.700 0.198 0.000 2.576 176 S HA 0.186 4.656 4.470 0.000 0.000 0.272 176 S C -2.059 172.574 174.600 0.055 0.000 1.352 176 S CA -0.718 57.522 58.200 0.067 0.000 1.021 176 S CB 0.340 63.570 63.200 0.049 0.000 0.887 176 S HN 0.339 nan 8.310 nan 0.000 0.542 177 P HA 0.244 nan 4.420 nan 0.000 0.329 177 P C 0.320 177.424 177.300 -0.328 0.000 1.319 177 P CA -0.438 62.210 63.100 -0.753 0.000 0.742 177 P CB -0.224 30.914 31.700 -0.938 0.000 1.564 178 G N -2.151 106.404 108.800 -0.409 0.000 2.594 178 G HA2 -0.013 3.947 3.960 0.000 0.000 0.243 178 G HA3 -0.013 3.947 3.960 0.000 0.000 0.243 178 G C 0.327 175.327 174.900 0.166 0.000 1.229 178 G CA -0.170 44.976 45.100 0.075 0.000 0.843 178 G HN 0.442 nan 8.290 nan 0.000 0.578 179 Y N -0.116 120.204 120.300 0.034 0.000 2.114 179 Y HA -0.218 4.332 4.550 0.000 0.000 0.282 179 Y C 2.688 178.491 175.900 -0.163 0.000 1.165 179 Y CA 2.613 60.653 58.100 -0.099 0.000 1.148 179 Y CB 0.023 38.274 38.460 -0.349 0.000 0.972 179 Y HN 0.689 nan 8.280 nan 0.000 0.504 180 E N -0.973 119.072 120.200 -0.259 0.000 2.171 180 E HA -0.304 4.046 4.350 0.000 0.000 0.197 180 E C 1.871 178.351 176.600 -0.200 0.000 0.997 180 E CA 1.412 57.694 56.400 -0.198 0.000 0.810 180 E CB -0.594 29.132 29.700 0.042 0.000 0.738 180 E HN 0.732 nan 8.360 nan 0.000 0.467 181 W N 1.084 122.210 121.300 -0.291 0.000 2.355 181 W HA -0.209 4.451 4.660 0.000 0.000 0.309 181 W C 2.204 178.451 176.519 -0.453 0.000 1.206 181 W CA 1.674 58.819 57.345 -0.334 0.000 1.284 181 W CB -0.251 28.985 29.460 -0.373 0.000 1.145 181 W HN 0.172 nan 8.180 nan 0.000 0.502 182 H N -0.377 118.499 119.070 -0.323 0.000 2.321 182 H HA -0.217 4.339 4.556 0.000 0.000 0.300 182 H C 2.065 176.917 175.328 -0.793 0.000 1.087 182 H CA 2.144 57.725 56.048 -0.779 0.000 1.319 182 H CB -0.952 27.921 29.762 -1.482 0.000 1.379 182 H HN 0.362 nan 8.280 nan 0.000 0.501 183 Q N 0.196 119.621 119.800 -0.626 0.000 2.096 183 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 183 Q C 1.894 177.723 176.000 -0.285 0.000 0.982 183 Q CA 2.048 57.596 55.803 -0.425 0.000 0.850 183 Q CB 0.161 28.583 28.738 -0.526 0.000 0.901 183 Q HN 0.317 nan 8.270 nan 0.000 0.422 184 T N 0.306 114.646 114.554 -0.356 0.000 2.904 184 T HA -0.085 4.265 4.350 0.000 0.000 0.267 184 T C 1.417 175.901 174.700 -0.360 0.000 1.059 184 T CA 1.012 62.924 62.100 -0.314 0.000 1.137 184 T CB -0.288 68.375 68.868 -0.342 0.000 0.879 184 T HN 0.426 nan 8.240 nan 0.000 0.467 185 N N 0.827 119.192 118.700 -0.559 0.000 2.289 185 N HA -0.041 4.699 4.740 0.000 0.000 0.184 185 N C 1.774 177.253 175.510 -0.051 0.000 1.016 185 N CA 0.537 53.316 53.050 -0.451 0.000 0.872 185 N CB -0.118 37.924 38.487 -0.742 0.000 0.973 185 N HN 0.362 nan 8.380 nan 0.000 0.433 186 L N 0.780 121.999 121.223 -0.007 0.000 2.042 186 L HA -0.172 4.168 4.340 0.000 0.000 0.210 186 L C 2.397 179.398 176.870 0.218 0.000 1.076 186 L CA 1.205 56.159 54.840 0.190 0.000 0.749 186 L CB -0.362 41.756 42.059 0.098 0.000 0.893 186 L HN 0.180 nan 8.230 nan 0.000 0.432 187 R N 0.056 120.595 120.500 0.066 0.000 2.159 187 R HA -0.136 4.204 4.340 0.000 0.000 0.237 187 R C 2.259 178.567 176.300 0.013 0.000 1.131 187 R CA 1.204 57.326 56.100 0.037 0.000 0.982 187 R CB -0.492 29.792 30.300 -0.028 0.000 0.868 187 R HN 0.349 nan 8.270 nan 0.000 0.453 188 A N -0.140 122.668 122.820 -0.020 0.000 2.119 188 A HA -0.072 4.248 4.320 0.000 0.000 0.217 188 A C 0.790 178.141 177.584 -0.389 0.000 1.153 188 A CA 0.768 52.677 52.037 -0.213 0.000 0.692 188 A CB -0.071 18.728 19.000 -0.335 0.000 0.799 188 A HN 0.357 nan 8.150 nan 0.000 0.458 189 Y N -1.345 118.926 120.300 -0.049 0.000 2.660 189 Y HA 0.301 4.851 4.550 0.000 0.000 0.254 189 Y C 1.385 177.162 175.900 -0.205 0.000 1.176 189 Y CA -0.529 57.467 58.100 -0.173 0.000 1.195 189 Y CB 0.069 38.351 38.460 -0.296 0.000 1.190 189 Y HN 0.349 nan 8.280 nan 0.000 0.535 190 I N -0.303 120.343 120.570 0.126 0.000 2.502 190 I HA -0.219 3.951 4.170 0.000 0.000 0.258 190 I C 1.944 178.137 176.117 0.127 0.000 1.172 190 I CA 1.886 63.309 61.300 0.205 0.000 1.430 190 I CB -0.044 38.034 38.000 0.130 0.000 1.086 190 I HN 0.372 nan 8.210 nan 0.000 0.440 191 G N 0.640 109.453 108.800 0.022 0.000 2.985 191 G HA2 0.122 4.082 3.960 0.000 0.000 0.209 191 G HA3 0.122 4.082 3.960 0.000 0.000 0.209 191 G C 0.538 175.431 174.900 -0.011 0.000 1.165 191 G CA -0.143 44.961 45.100 0.007 0.000 0.776 191 G HN 0.218 nan 8.290 nan 0.000 0.541 192 V N 2.438 122.316 119.914 -0.060 0.000 2.387 192 V HA 0.434 4.554 4.120 0.000 0.000 0.260 192 V C 0.642 176.770 176.094 0.058 0.000 1.054 192 V CA 0.244 62.490 62.300 -0.090 0.000 0.967 192 V CB 0.069 31.676 31.823 -0.360 0.000 1.036 192 V HN 0.408 nan 8.190 nan 0.000 0.481 193 T N 3.028 117.585 114.554 0.005 0.000 2.865 193 T HA 0.554 4.904 4.350 0.000 0.000 0.294 193 T C -2.325 172.245 174.700 -0.216 0.000 1.119 193 T CA -1.875 60.111 62.100 -0.189 0.000 1.007 193 T CB 2.410 71.198 68.868 -0.133 0.000 1.225 193 T HN 0.269 nan 8.240 nan 0.000 0.515 194 P HA 0.116 nan 4.420 nan 0.000 0.225 194 P C -0.112 177.105 177.300 -0.139 0.000 1.156 194 P CA 0.375 63.328 63.100 -0.244 0.000 0.787 194 P CB -0.222 31.303 31.700 -0.292 0.000 0.802 195 N N 0.817 119.441 118.700 -0.127 0.000 2.530 195 N HA 0.243 4.983 4.740 0.000 0.000 0.277 195 N C -2.494 172.984 175.510 -0.053 0.000 1.168 195 N CA -1.571 51.434 53.050 -0.074 0.000 0.979 195 N CB -0.054 38.398 38.487 -0.058 0.000 1.141 195 N HN 0.056 nan 8.380 nan 0.000 0.459 196 P HA 0.220 nan 4.420 nan 0.000 0.277 196 P C -2.473 174.807 177.300 -0.035 0.000 1.240 196 P CA -1.200 61.878 63.100 -0.037 0.000 0.798 196 P CB -0.050 31.630 31.700 -0.033 0.000 0.979 197 P HA 0.170 nan 4.420 nan 0.000 0.274 197 P C -0.517 176.763 177.300 -0.034 0.000 1.231 197 P CA -0.258 62.819 63.100 -0.037 0.000 0.790 197 P CB 0.721 32.393 31.700 -0.046 0.000 0.951 198 Q N 0.888 120.671 119.800 -0.029 0.000 2.364 198 Q HA 0.096 4.436 4.340 0.000 0.000 0.267 198 Q C 0.078 176.061 176.000 -0.029 0.000 0.999 198 Q CA -0.076 55.712 55.803 -0.025 0.000 0.886 198 Q CB 0.266 28.991 28.738 -0.020 0.000 1.243 198 Q HN 0.418 nan 8.270 nan 0.000 0.415 199 D N 1.840 122.225 120.400 -0.025 0.000 2.400 199 D HA 0.200 4.840 4.640 0.000 0.000 0.238 199 D C 0.134 176.420 176.300 -0.024 0.000 1.157 199 D CA 0.349 54.333 54.000 -0.027 0.000 0.889 199 D CB 0.535 41.324 40.800 -0.019 0.000 1.199 199 D HN 0.438 nan 8.370 nan 0.000 0.436 200 I N -3.267 117.287 120.570 -0.026 0.000 3.042 200 I HA 0.492 4.662 4.170 0.000 0.000 0.310 200 I C -0.713 175.393 176.117 -0.018 0.000 1.117 200 I CA -1.156 60.131 61.300 -0.022 0.000 1.003 200 I CB 2.017 40.002 38.000 -0.026 0.000 1.228 200 I HN 0.004 nan 8.210 nan 0.000 0.443 201 M N 3.462 123.053 119.600 -0.014 0.000 2.436 201 M HA 0.480 4.960 4.480 0.000 0.000 0.331 201 M C -1.013 175.280 176.300 -0.011 0.000 1.135 201 M CA -0.437 54.857 55.300 -0.011 0.000 0.987 201 M CB 2.096 34.692 32.600 -0.008 0.000 1.687 201 M HN 0.602 nan 8.290 nan 0.000 0.445 202 M N 2.360 121.955 119.600 -0.009 0.000 2.065 202 M HA 0.359 4.839 4.480 0.000 0.000 0.308 202 M C 0.534 176.831 176.300 -0.005 0.000 0.939 202 M CA 0.157 55.452 55.300 -0.008 0.000 0.890 202 M CB 0.991 33.586 32.600 -0.008 0.000 1.383 202 M HN 1.102 nan 8.290 nan 0.000 0.381 203 G N 2.131 110.928 108.800 -0.005 0.000 2.595 203 G HA2 -0.285 3.675 3.960 0.000 0.000 0.297 203 G HA3 -0.285 3.675 3.960 0.000 0.000 0.297 203 G C 0.411 175.310 174.900 -0.002 0.000 1.181 203 G CA 0.439 45.537 45.100 -0.003 0.000 0.963 203 G HN 0.573 nan 8.290 nan 0.000 0.541 204 D N 0.862 121.261 120.400 -0.001 0.000 2.366 204 D HA 0.223 4.864 4.640 0.000 0.000 0.205 204 D C 1.393 177.693 176.300 0.001 0.000 1.022 204 D CA 0.083 54.083 54.000 -0.000 0.000 0.868 204 D CB 0.175 40.975 40.800 0.001 0.000 0.953 204 D HN 0.308 nan 8.370 nan 0.000 0.514 205 L N 1.408 122.632 121.223 0.001 0.000 2.380 205 L HA 0.092 4.432 4.340 0.000 0.000 0.273 205 L C 0.464 177.333 176.870 -0.001 0.000 1.138 205 L CA 0.078 54.920 54.840 0.002 0.000 0.832 205 L CB 0.910 42.971 42.059 0.003 0.000 1.124 205 L HN -0.195 nan 8.230 nan 0.000 0.454 206 D N 3.893 124.294 120.400 0.001 0.000 2.359 206 D HA 0.241 4.881 4.640 0.000 0.000 0.230 206 D C -0.948 175.350 176.300 -0.002 0.000 1.118 206 D CA -0.499 53.500 54.000 -0.001 0.000 0.844 206 D CB 1.370 42.171 40.800 0.001 0.000 1.059 206 D HN 0.064 nan 8.370 nan 0.000 0.493 207 L N 2.903 124.119 121.223 -0.012 0.000 2.282 207 L HA 0.426 4.766 4.340 0.000 0.000 0.288 207 L C 0.437 177.287 176.870 -0.032 0.000 1.033 207 L CA -0.151 54.676 54.840 -0.022 0.000 0.807 207 L CB 1.506 43.547 42.059 -0.031 0.000 1.209 207 L HN 0.275 nan 8.230 nan 0.000 0.423 208 T N 4.031 118.565 114.554 -0.034 0.000 2.894 208 T HA 0.673 5.023 4.350 0.000 0.000 0.309 208 T C -2.557 172.104 174.700 -0.063 0.000 1.208 208 T CA -0.994 61.084 62.100 -0.036 0.000 1.016 208 T CB 1.657 70.522 68.868 -0.006 0.000 1.192 208 T HN 0.312 nan 8.240 nan 0.000 0.491 209 P HA 0.259 nan 4.420 nan 0.000 0.270 209 P C 0.375 177.686 177.300 0.017 0.000 1.223 209 P CA -0.300 62.734 63.100 -0.111 0.000 0.785 209 P CB 0.284 31.943 31.700 -0.068 0.000 0.923 210 F N 0.033 119.979 119.950 -0.006 0.000 2.186 210 F HA 0.107 4.634 4.527 0.000 0.000 0.299 210 F C 1.871 177.666 175.800 -0.009 0.000 1.090 210 F CA 1.521 59.517 58.000 -0.006 0.000 1.307 210 F CB -1.044 37.953 39.000 -0.004 0.000 1.019 210 F HN 0.497 nan 8.300 nan 0.000 0.489 211 G N -1.849 107.060 108.800 0.182 0.000 3.319 211 G HA2 0.352 4.312 3.960 0.000 0.000 0.158 211 G HA3 0.352 4.312 3.960 0.000 0.000 0.158 211 G C -0.871 174.056 174.900 0.046 0.000 1.205 211 G CA -0.410 44.745 45.100 0.093 0.000 1.252 211 G HN -0.128 nan 8.290 nan 0.000 0.668 212 Q N -0.465 119.352 119.800 0.028 0.000 2.378 212 Q HA 0.570 4.910 4.340 0.000 0.000 0.276 212 Q C 0.473 176.472 176.000 -0.001 0.000 1.083 212 Q CA -0.107 55.696 55.803 0.000 0.000 0.856 212 Q CB 1.496 30.224 28.738 -0.017 0.000 1.383 212 Q HN 1.870 nan 8.270 nan 0.000 0.458 213 G N 0.035 108.824 108.800 -0.018 0.000 2.132 213 G HA2 -0.270 3.690 3.960 0.000 0.000 0.228 213 G HA3 -0.270 3.690 3.960 0.000 0.000 0.228 213 G C 0.701 175.605 174.900 0.006 0.000 1.000 213 G CA 0.606 45.698 45.100 -0.013 0.000 0.693 213 G HN 0.687 nan 8.290 nan 0.000 0.515 214 A N -0.012 122.801 122.820 -0.011 0.000 2.066 214 A HA 0.427 4.747 4.320 0.000 0.000 0.218 214 A C 2.602 180.175 177.584 -0.017 0.000 1.157 214 A CA 1.977 53.999 52.037 -0.024 0.000 0.670 214 A CB -0.522 18.445 19.000 -0.055 0.000 0.804 214 A HN 1.578 nan 8.150 nan 0.000 0.453 215 G N -0.583 108.208 108.800 -0.015 0.000 2.559 215 G HA2 0.113 4.073 3.960 0.000 0.000 0.216 215 G HA3 0.113 4.073 3.960 0.000 0.000 0.216 215 G C 1.192 176.101 174.900 0.015 0.000 1.126 215 G CA 0.952 46.043 45.100 -0.015 0.000 0.778 215 G HN 0.660 nan 8.290 nan 0.000 0.543 216 G N -0.054 108.783 108.800 0.061 0.000 2.985 216 G HA2 0.248 4.208 3.960 0.000 0.000 0.209 216 G HA3 0.248 4.208 3.960 0.000 0.000 0.209 216 G C 0.589 175.522 174.900 0.056 0.000 1.165 216 G CA -0.437 44.731 45.100 0.114 0.000 0.776 216 G HN 0.389 nan 8.290 nan 0.000 0.541 217 L N 0.962 122.199 121.223 0.024 0.000 2.640 217 L HA 0.386 4.726 4.340 0.000 0.000 0.280 217 L C 1.293 178.165 176.870 0.004 0.000 1.229 217 L CA 1.634 56.478 54.840 0.008 0.000 0.919 217 L CB 0.290 42.338 42.059 -0.019 0.000 1.168 217 L HN 0.407 nan 8.230 nan 0.000 0.496 218 G N 3.611 112.423 108.800 0.020 0.000 2.179 218 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 218 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 218 G C -0.167 174.804 174.900 0.118 0.000 0.990 218 G CA -0.021 45.103 45.100 0.040 0.000 0.646 218 G HN 0.724 nan 8.290 nan 0.000 0.517 219 L N 2.291 123.543 121.223 0.049 0.000 2.295 219 L HA 0.577 4.917 4.340 0.000 0.000 0.285 219 L C -1.552 175.303 176.870 -0.026 0.000 1.035 219 L CA -1.339 53.483 54.840 -0.030 0.000 0.806 219 L CB 1.080 43.063 42.059 -0.127 0.000 1.214 219 L HN 0.036 nan 8.230 nan 0.000 0.426 220 P HA 0.293 nan 4.420 nan 0.000 0.277 220 P C 0.086 177.327 177.300 -0.098 0.000 1.240 220 P CA -0.349 62.717 63.100 -0.057 0.000 0.798 220 P CB 1.178 32.846 31.700 -0.054 0.000 0.979 221 G N 0.433 109.166 108.800 -0.112 0.000 3.228 221 G HA2 0.101 4.061 3.960 0.000 0.000 0.245 221 G HA3 0.101 4.061 3.960 0.000 0.000 0.245 221 G C 0.021 174.693 174.900 -0.381 0.000 1.051 221 G CA -0.217 44.772 45.100 -0.185 0.000 0.809 221 G HN 0.647 nan 8.290 nan 0.000 0.531 222 D N -0.985 119.240 120.400 -0.292 0.000 2.398 222 D HA 0.332 4.972 4.640 0.000 0.000 0.247 222 D C -0.042 175.983 176.300 -0.457 0.000 1.227 222 D CA -0.693 53.113 54.000 -0.323 0.000 0.980 222 D CB 0.614 41.358 40.800 -0.092 0.000 1.106 222 D HN -0.053 nan 8.370 nan 0.000 0.493 223 F N -0.953 119.029 119.950 0.053 0.000 2.684 223 F HA 0.191 4.718 4.527 0.000 0.000 0.298 223 F C 0.844 176.682 175.800 0.063 0.000 1.120 223 F CA -0.599 57.435 58.000 0.057 0.000 1.332 223 F CB -0.351 38.682 39.000 0.056 0.000 0.986 223 F HN 0.321 nan 8.300 nan 0.000 0.524 224 T N -2.478 112.172 114.554 0.161 0.000 2.856 224 T HA 0.087 4.437 4.350 0.000 0.000 0.306 224 T C -1.568 173.232 174.700 0.168 0.000 1.062 224 T CA -1.364 60.821 62.100 0.143 0.000 1.083 224 T CB 1.150 70.077 68.868 0.097 0.000 0.984 224 T HN -0.123 nan 8.240 nan 0.000 0.542 225 P HA -0.148 nan 4.420 nan 0.000 0.216 225 P C 1.956 179.440 177.300 0.306 0.000 1.153 225 P CA 1.634 64.869 63.100 0.226 0.000 0.858 225 P CB -0.162 31.673 31.700 0.225 0.000 0.789 226 S N -0.822 115.069 115.700 0.318 0.000 2.387 226 S HA -0.018 4.453 4.470 0.000 0.000 0.226 226 S C 2.108 176.858 174.600 0.250 0.000 1.026 226 S CA 0.997 59.445 58.200 0.414 0.000 0.972 226 S CB -1.362 62.049 63.200 0.353 0.000 0.814 226 S HN 0.107 nan 8.310 nan 0.000 0.477 227 A N 2.250 125.149 122.820 0.132 0.000 1.929 227 A HA 0.108 4.428 4.320 0.000 0.000 0.216 227 A C 2.369 179.971 177.584 0.030 0.000 1.176 227 A CA 0.843 52.890 52.037 0.016 0.000 0.628 227 A CB -0.494 18.487 19.000 -0.031 0.000 0.816 227 A HN 0.493 nan 8.150 nan 0.000 0.444 228 R N -1.891 118.671 120.500 0.104 0.000 2.081 228 R HA -0.117 4.223 4.340 0.000 0.000 0.235 228 R C 1.953 178.304 176.300 0.085 0.000 1.131 228 R CA 1.576 57.739 56.100 0.104 0.000 0.960 228 R CB -0.495 29.898 30.300 0.157 0.000 0.856 228 R HN 0.566 nan 8.270 nan 0.000 0.436 229 F N 1.545 121.483 119.950 -0.020 0.000 2.126 229 F HA -0.179 4.348 4.527 0.000 0.000 0.299 229 F C 1.911 177.674 175.800 -0.061 0.000 1.096 229 F CA 1.427 59.387 58.000 -0.067 0.000 1.255 229 F CB -0.170 38.748 39.000 -0.137 0.000 0.997 229 F HN -0.090 nan 8.300 nan 0.000 0.479 230 L N -0.319 121.021 121.223 0.194 0.000 2.027 230 L HA -0.203 4.137 4.340 0.000 0.000 0.206 230 L C 2.716 179.531 176.870 -0.092 0.000 1.074 230 L CA 1.411 56.288 54.840 0.062 0.000 0.745 230 L CB -0.681 41.237 42.059 -0.235 0.000 0.898 230 L HN -0.003 nan 8.230 nan 0.000 0.433 231 R N -0.406 119.957 120.500 -0.227 0.000 2.080 231 R HA -0.149 4.191 4.340 0.000 0.000 0.236 231 R C 2.225 178.345 176.300 -0.301 0.000 1.137 231 R CA 1.594 57.426 56.100 -0.446 0.000 0.943 231 R CB -0.731 29.431 30.300 -0.230 0.000 0.846 231 R HN 0.194 nan 8.270 nan 0.000 0.431 232 V N 1.103 120.938 119.914 -0.132 0.000 2.332 232 V HA -0.257 3.863 4.120 0.000 0.000 0.248 232 V C 2.485 178.485 176.094 -0.157 0.000 1.055 232 V CA 2.004 64.247 62.300 -0.094 0.000 1.038 232 V CB -0.769 30.968 31.823 -0.144 0.000 0.651 232 V HN 0.429 nan 8.190 nan 0.000 0.450 233 A N -1.366 121.295 122.820 -0.266 0.000 1.898 233 A HA -0.189 4.131 4.320 0.000 0.000 0.216 233 A C 2.067 179.469 177.584 -0.303 0.000 1.181 233 A CA 1.701 53.548 52.037 -0.315 0.000 0.620 233 A CB -0.642 18.155 19.000 -0.337 0.000 0.819 233 A HN 0.565 nan 8.150 nan 0.000 0.442 234 Y N -2.130 118.051 120.300 -0.198 0.000 2.286 234 Y HA -0.124 4.426 4.550 0.000 0.000 0.293 234 Y C 2.192 178.187 175.900 0.158 0.000 1.124 234 Y CA 1.036 59.056 58.100 -0.134 0.000 1.178 234 Y CB -0.290 37.972 38.460 -0.330 0.000 1.010 234 Y HN 0.481 nan 8.280 nan 0.000 0.536 235 W N 0.376 121.776 121.300 0.167 0.000 2.467 235 W HA -0.097 4.563 4.660 0.000 0.000 0.275 235 W C 2.406 178.954 176.519 0.048 0.000 1.239 235 W CA 0.493 57.917 57.345 0.130 0.000 1.266 235 W CB -0.011 29.508 29.460 0.097 0.000 1.112 235 W HN -0.061 nan 8.180 nan 0.000 0.576 236 K N 1.862 122.374 120.400 0.186 0.000 2.057 236 K HA -0.207 4.113 4.320 0.000 0.000 0.206 236 K C 2.049 178.640 176.600 -0.016 0.000 1.050 236 K CA 1.408 57.725 56.287 0.049 0.000 0.935 236 K CB -0.300 32.174 32.500 -0.043 0.000 0.715 236 K HN -0.037 nan 8.250 nan 0.000 0.439 237 K N -0.641 119.687 120.400 -0.120 0.000 2.148 237 K HA -0.139 4.181 4.320 0.000 0.000 0.204 237 K C 1.232 177.657 176.600 -0.292 0.000 1.050 237 K CA 1.261 57.363 56.287 -0.309 0.000 0.942 237 K CB 0.037 32.161 32.500 -0.626 0.000 0.724 237 K HN 0.230 nan 8.250 nan 0.000 0.446 238 Y N 0.421 120.817 120.300 0.159 0.000 2.481 238 Y HA 0.139 4.689 4.550 0.000 0.000 0.258 238 Y C 0.741 176.687 175.900 0.077 0.000 1.103 238 Y CA 0.057 58.240 58.100 0.139 0.000 1.287 238 Y CB 0.147 38.738 38.460 0.218 0.000 1.108 238 Y HN -0.183 nan 8.280 nan 0.000 0.529 239 T N 2.009 116.678 114.554 0.191 0.000 2.940 239 T HA 0.001 4.351 4.350 0.000 0.000 0.309 239 T C 0.194 174.930 174.700 0.060 0.000 1.056 239 T CA -0.257 61.897 62.100 0.090 0.000 1.137 239 T CB 0.328 69.239 68.868 0.072 0.000 0.976 239 T HN 0.187 nan 8.240 nan 0.000 0.547 240 E N 1.534 121.753 120.200 0.032 0.000 2.437 240 E HA 0.027 4.377 4.350 0.000 0.000 0.263 240 E C -0.001 176.606 176.600 0.012 0.000 1.030 240 E CA -0.122 56.291 56.400 0.021 0.000 0.934 240 E CB 0.396 30.099 29.700 0.005 0.000 0.943 240 E HN 0.243 nan 8.360 nan 0.000 0.444 241 K N 1.325 121.730 120.400 0.008 0.000 2.451 241 K HA 0.099 4.419 4.320 0.000 0.000 0.280 241 K C -0.607 175.987 176.600 -0.009 0.000 1.020 241 K CA 0.083 56.369 56.287 -0.001 0.000 1.008 241 K CB 0.672 33.172 32.500 -0.001 0.000 0.917 241 K HN 0.512 nan 8.250 nan 0.000 0.478 242 A N 3.623 126.432 122.820 -0.018 0.000 2.409 242 A HA 0.121 4.441 4.320 0.000 0.000 0.262 242 A C 0.754 178.322 177.584 -0.027 0.000 1.113 242 A CA -0.157 51.862 52.037 -0.030 0.000 0.790 242 A CB 0.361 19.333 19.000 -0.046 0.000 1.046 242 A HN 0.777 nan 8.150 nan 0.000 0.496 243 K N 0.923 121.306 120.400 -0.028 0.000 2.137 243 K HA -0.011 4.309 4.320 0.000 0.000 0.202 243 K C 0.418 177.003 176.600 -0.025 0.000 1.052 243 K CA 1.642 57.916 56.287 -0.023 0.000 0.961 243 K CB 0.035 32.524 32.500 -0.020 0.000 0.741 243 K HN 0.985 nan 8.250 nan 0.000 0.452 244 N N -2.491 116.188 118.700 -0.036 0.000 3.157 244 N HA 0.036 4.776 4.740 0.000 0.000 0.291 244 N C 0.211 175.689 175.510 -0.054 0.000 1.515 244 N CA -0.751 52.278 53.050 -0.035 0.000 0.807 244 N CB 0.455 38.925 38.487 -0.029 0.000 1.672 244 N HN -0.084 nan 8.380 nan 0.000 0.592 245 E N -0.657 119.514 120.200 -0.047 0.000 2.110 245 E HA -0.183 4.167 4.350 0.000 0.000 0.193 245 E C 0.584 177.090 176.600 -0.156 0.000 0.988 245 E CA 1.965 58.323 56.400 -0.070 0.000 0.804 245 E CB -0.307 29.390 29.700 -0.005 0.000 0.745 245 E HN 0.644 nan 8.360 nan 0.000 0.458 246 T N 0.598 115.070 114.554 -0.135 0.000 2.821 246 T HA -0.110 4.240 4.350 0.000 0.000 0.267 246 T C 1.534 176.109 174.700 -0.208 0.000 1.046 246 T CA 1.344 63.327 62.100 -0.195 0.000 1.139 246 T CB -0.165 68.631 68.868 -0.120 0.000 0.871 246 T HN 0.281 nan 8.240 nan 0.000 0.454 247 E N 0.564 120.680 120.200 -0.140 0.000 2.072 247 E HA -0.051 4.299 4.350 0.000 0.000 0.191 247 E C 2.579 179.088 176.600 -0.152 0.000 0.985 247 E CA 0.803 57.132 56.400 -0.118 0.000 0.801 247 E CB -0.389 29.269 29.700 -0.070 0.000 0.750 247 E HN 0.520 nan 8.360 nan 0.000 0.452 248 G N 1.056 109.762 108.800 -0.158 0.000 2.491 248 G HA2 -0.296 3.664 3.960 0.000 0.000 0.218 248 G HA3 -0.296 3.664 3.960 0.000 0.000 0.218 248 G C 1.731 176.458 174.900 -0.290 0.000 1.180 248 G CA 1.184 46.181 45.100 -0.172 0.000 0.774 248 G HN 0.149 nan 8.290 nan 0.000 0.562 249 V N 0.661 120.307 119.914 -0.447 0.000 2.295 249 V HA -0.178 3.942 4.120 0.000 0.000 0.246 249 V C 3.143 178.798 176.094 -0.732 0.000 1.049 249 V CA 2.364 64.211 62.300 -0.755 0.000 1.024 249 V CB -0.998 30.200 31.823 -1.041 0.000 0.648 249 V HN 0.396 nan 8.190 nan 0.000 0.447 250 T N -0.075 114.200 114.554 -0.465 0.000 2.746 250 T HA -0.196 4.154 4.350 0.000 0.000 0.267 250 T C 1.749 176.323 174.700 -0.209 0.000 1.039 250 T CA 1.967 63.867 62.100 -0.333 0.000 1.142 250 T CB -0.472 68.277 68.868 -0.198 0.000 0.866 250 T HN 0.581 nan 8.240 nan 0.000 0.444 251 N N 0.444 119.074 118.700 -0.118 0.000 2.188 251 N HA -0.045 4.695 4.740 0.000 0.000 0.184 251 N C 1.551 177.066 175.510 0.008 0.000 1.018 251 N CA 0.530 53.582 53.050 0.003 0.000 0.858 251 N CB -0.092 38.385 38.487 -0.016 0.000 0.989 251 N HN 0.100 nan 8.380 nan 0.000 0.426 252 L N 0.273 121.440 121.223 -0.092 0.000 2.083 252 L HA -0.081 4.260 4.340 0.000 0.000 0.209 252 L C 1.596 178.564 176.870 0.162 0.000 1.083 252 L CA 1.469 56.290 54.840 -0.032 0.000 0.752 252 L CB -1.008 40.956 42.059 -0.159 0.000 0.899 252 L HN 0.184 nan 8.230 nan 0.000 0.433 253 F N -1.377 118.493 119.950 -0.133 0.000 2.558 253 F HA -0.064 4.464 4.527 0.000 0.000 0.298 253 F C 2.628 178.365 175.800 -0.104 0.000 1.119 253 F CA 0.361 58.272 58.000 -0.148 0.000 1.451 253 F CB -0.856 38.010 39.000 -0.223 0.000 1.091 253 F HN 0.255 nan 8.300 nan 0.000 0.563 254 H N -0.363 118.787 119.070 0.133 0.000 2.372 254 H HA 0.068 4.624 4.556 0.000 0.000 0.301 254 H C 2.498 177.866 175.328 0.066 0.000 1.065 254 H CA 1.155 57.239 56.048 0.061 0.000 1.364 254 H CB -0.321 29.449 29.762 0.012 0.000 1.406 254 H HN 0.183 nan 8.280 nan 0.000 0.521 255 I N 0.580 121.278 120.570 0.214 0.000 2.226 255 I HA -0.252 3.918 4.170 0.000 0.000 0.245 255 I C 2.025 178.254 176.117 0.185 0.000 1.100 255 I CA 1.050 62.468 61.300 0.198 0.000 1.374 255 I CB -0.225 37.871 38.000 0.161 0.000 1.057 255 I HN 0.103 nan 8.210 nan 0.000 0.413 256 L N 0.520 121.825 121.223 0.136 0.000 2.551 256 L HA -0.078 4.262 4.340 0.000 0.000 0.228 256 L C 2.561 179.479 176.870 0.080 0.000 1.153 256 L CA 0.714 55.604 54.840 0.083 0.000 0.851 256 L CB -0.508 41.564 42.059 0.022 0.000 0.959 256 L HN 0.345 nan 8.230 nan 0.000 0.451 257 S N -1.173 114.594 115.700 0.111 0.000 2.453 257 S HA -0.137 4.333 4.470 0.000 0.000 0.231 257 S C 2.074 176.768 174.600 0.157 0.000 1.005 257 S CA 0.864 59.127 58.200 0.104 0.000 0.949 257 S CB -0.343 62.930 63.200 0.122 0.000 0.774 257 S HN 0.515 nan 8.310 nan 0.000 0.510 258 S N 1.315 117.137 115.700 0.204 0.000 2.561 258 S HA 0.063 4.533 4.470 0.000 0.000 0.225 258 S C 1.233 176.001 174.600 0.280 0.000 0.977 258 S CA 0.359 58.712 58.200 0.255 0.000 0.926 258 S CB -0.423 63.001 63.200 0.373 0.000 0.769 258 S HN 1.018 nan 8.310 nan 0.000 0.533 259 V N -1.110 118.961 119.914 0.262 0.000 3.070 259 V HA 0.436 4.556 4.120 0.000 0.000 0.345 259 V C -0.048 176.172 176.094 0.211 0.000 1.403 259 V CA -0.830 61.660 62.300 0.316 0.000 1.155 259 V CB -0.767 31.171 31.823 0.192 0.000 1.140 259 V HN 0.457 nan 8.190 nan 0.000 0.505 260 N N 1.892 120.690 118.700 0.163 0.000 2.422 260 N HA 0.438 5.179 4.740 0.000 0.000 0.266 260 N C -0.783 174.660 175.510 -0.112 0.000 1.007 260 N CA -0.486 52.570 53.050 0.009 0.000 0.941 260 N CB 1.437 39.927 38.487 0.005 0.000 1.115 260 N HN 0.518 nan 8.380 nan 0.000 0.492 261 I N 4.963 125.386 120.570 -0.246 0.000 2.307 261 I HA 0.291 4.461 4.170 0.000 0.000 0.289 261 I C -2.071 174.018 176.117 -0.047 0.000 1.021 261 I CA -2.123 58.907 61.300 -0.449 0.000 1.224 261 I CB 1.284 38.958 38.000 -0.543 0.000 1.376 261 I HN 0.311 nan 8.210 nan 0.000 0.470 262 P HA 0.095 nan 4.420 nan 0.000 0.270 262 P C -0.646 176.712 177.300 0.096 0.000 1.223 262 P CA -0.391 62.808 63.100 0.166 0.000 0.785 262 P CB 0.571 32.334 31.700 0.105 0.000 0.923 263 K N 0.936 121.371 120.400 0.057 0.000 2.298 263 K HA 0.366 4.686 4.320 0.000 0.000 0.280 263 K C 1.264 177.811 176.600 -0.090 0.000 1.032 263 K CA 0.788 56.968 56.287 -0.179 0.000 0.958 263 K CB -0.069 32.155 32.500 -0.460 0.000 0.978 263 K HN 0.801 nan 8.250 nan 0.000 0.472 264 G N 0.826 109.572 108.800 -0.090 0.000 2.284 264 G HA2 -0.331 3.629 3.960 0.000 0.000 0.230 264 G HA3 -0.331 3.629 3.960 0.000 0.000 0.230 264 G C 0.820 175.717 174.900 -0.005 0.000 1.021 264 G CA 0.328 45.400 45.100 -0.047 0.000 0.619 264 G HN 0.575 nan 8.290 nan 0.000 0.510 265 V N -0.845 119.078 119.914 0.015 0.000 2.970 265 V HA 0.519 4.639 4.120 0.000 0.000 0.260 265 V C 0.953 177.092 176.094 0.075 0.000 1.100 265 V CA 1.210 63.547 62.300 0.062 0.000 1.122 265 V CB 0.175 32.069 31.823 0.118 0.000 0.721 265 V HN 0.714 nan 8.190 nan 0.000 0.483 266 V N 2.032 121.966 119.914 0.033 0.000 2.483 266 V HA 0.532 4.652 4.120 0.000 0.000 0.297 266 V C -0.369 175.736 176.094 0.017 0.000 1.027 266 V CA -0.505 61.824 62.300 0.049 0.000 0.855 266 V CB 1.657 33.506 31.823 0.044 0.000 0.995 266 V HN 0.335 nan 8.190 nan 0.000 0.424 267 L N 3.853 125.086 121.223 0.016 0.000 2.330 267 L HA 0.682 5.022 4.340 0.000 0.000 0.271 267 L C 0.793 177.659 176.870 -0.007 0.000 1.013 267 L CA -0.521 54.316 54.840 -0.005 0.000 0.816 267 L CB 2.509 44.564 42.059 -0.007 0.000 1.287 267 L HN 0.779 nan 8.230 nan 0.000 0.435 268 T N -2.734 111.805 114.554 -0.025 0.000 2.770 268 T HA 0.097 4.447 4.350 0.000 0.000 0.281 268 T C 0.957 175.645 174.700 -0.020 0.000 0.981 268 T CA -0.459 61.626 62.100 -0.026 0.000 0.955 268 T CB 0.534 69.373 68.868 -0.050 0.000 1.060 268 T HN 0.792 nan 8.240 nan 0.000 0.531 269 N N -0.349 118.339 118.700 -0.019 0.000 2.515 269 N HA -0.073 4.667 4.740 0.000 0.000 0.185 269 N C 0.745 176.242 175.510 -0.022 0.000 1.109 269 N CA 0.292 53.332 53.050 -0.018 0.000 0.903 269 N CB -0.050 38.427 38.487 -0.017 0.000 0.969 269 N HN 0.660 nan 8.380 nan 0.000 0.450 270 E N 0.118 120.302 120.200 -0.028 0.000 2.476 270 E HA 0.157 4.507 4.350 0.000 0.000 0.191 270 E C 0.931 177.513 176.600 -0.030 0.000 1.064 270 E CA 0.247 56.629 56.400 -0.029 0.000 0.866 270 E CB 0.132 29.811 29.700 -0.034 0.000 0.952 270 E HN 0.502 nan 8.360 nan 0.000 0.492 271 G N 1.170 109.953 108.800 -0.028 0.000 2.159 271 G HA2 -0.293 3.667 3.960 0.000 0.000 0.256 271 G HA3 -0.293 3.667 3.960 0.000 0.000 0.256 271 G C 0.046 174.924 174.900 -0.038 0.000 0.977 271 G CA -0.035 45.048 45.100 -0.029 0.000 0.652 271 G HN 0.101 nan 8.290 nan 0.000 0.531 272 K N 1.270 121.641 120.400 -0.048 0.000 2.218 272 K HA 0.428 4.748 4.320 0.000 0.000 0.276 272 K C 0.337 176.902 176.600 -0.058 0.000 1.022 272 K CA -0.206 56.044 56.287 -0.062 0.000 0.946 272 K CB 0.872 33.318 32.500 -0.091 0.000 1.000 272 K HN 0.139 nan 8.250 nan 0.000 0.468 273 T N 1.916 116.436 114.554 -0.056 0.000 2.870 273 T HA 0.013 4.363 4.350 0.000 0.000 0.300 273 T C -0.087 174.625 174.700 0.020 0.000 0.989 273 T CA -0.116 61.959 62.100 -0.043 0.000 1.139 273 T CB 0.405 69.205 68.868 -0.114 0.000 0.920 273 T HN 0.364 nan 8.240 nan 0.000 0.537 274 D N 2.654 123.069 120.400 0.024 0.000 2.349 274 D HA 0.402 5.042 4.640 0.000 0.000 0.232 274 D C -0.848 175.511 176.300 0.099 0.000 1.071 274 D CA -0.560 53.454 54.000 0.023 0.000 0.832 274 D CB 0.315 41.091 40.800 -0.040 0.000 1.086 274 D HN 0.528 nan 8.370 nan 0.000 0.504 275 Y N -0.456 119.765 120.300 -0.132 0.000 2.677 275 Y HA 0.594 5.144 4.550 0.000 0.000 0.334 275 Y C -0.712 175.143 175.900 -0.075 0.000 1.154 275 Y CA -1.406 56.615 58.100 -0.132 0.000 1.070 275 Y CB 0.525 38.869 38.460 -0.194 0.000 1.294 275 Y HN 0.009 nan 8.280 nan 0.000 0.475 276 T N 3.056 117.563 114.554 -0.078 0.000 2.863 276 T HA 0.302 4.652 4.350 0.000 0.000 0.299 276 T C 1.364 176.006 174.700 -0.096 0.000 0.973 276 T CA -0.074 61.947 62.100 -0.132 0.000 0.994 276 T CB -0.399 68.442 68.868 -0.045 0.000 0.961 276 T HN 0.667 nan 8.240 nan 0.000 0.552 277 I N 2.183 122.550 120.570 -0.339 0.000 2.142 277 I HA -0.041 4.130 4.170 0.000 0.000 0.240 277 I C 0.618 176.761 176.117 0.044 0.000 1.078 277 I CA 1.208 62.408 61.300 -0.166 0.000 1.343 277 I CB 0.031 37.957 38.000 -0.124 0.000 1.046 277 I HN 0.671 nan 8.210 nan 0.000 0.405 278 Y N -1.498 118.728 120.300 -0.122 0.000 2.609 278 Y HA 0.578 5.128 4.550 0.000 0.000 0.336 278 Y C -1.088 174.723 175.900 -0.149 0.000 1.129 278 Y CA -1.519 56.474 58.100 -0.178 0.000 1.040 278 Y CB 0.873 39.155 38.460 -0.297 0.000 1.310 278 Y HN -0.322 nan 8.280 nan 0.000 0.460 279 T N 2.798 117.343 114.554 -0.015 0.000 2.812 279 T HA 0.634 4.984 4.350 0.000 0.000 0.282 279 T C -0.772 173.927 174.700 -0.001 0.000 0.990 279 T CA -0.679 61.297 62.100 -0.207 0.000 0.960 279 T CB 1.054 69.555 68.868 -0.612 0.000 0.948 279 T HN 0.896 nan 8.240 nan 0.000 0.438 280 S N 1.639 117.443 115.700 0.173 0.000 2.599 280 S HA 0.951 5.421 4.470 0.000 0.000 0.294 280 S C -0.825 173.915 174.600 0.234 0.000 1.094 280 S CA -0.907 57.449 58.200 0.260 0.000 0.931 280 S CB 2.030 65.417 63.200 0.312 0.000 1.093 280 S HN 1.062 nan 8.310 nan 0.000 0.488 281 A N 1.512 124.398 122.820 0.109 0.000 2.539 281 A HA 0.889 5.209 4.320 0.000 0.000 0.296 281 A C -1.112 176.483 177.584 0.017 0.000 1.073 281 A CA -0.859 51.190 52.037 0.020 0.000 0.700 281 A CB 1.562 20.444 19.000 -0.196 0.000 1.296 281 A HN 0.880 nan 8.150 nan 0.000 0.405 282 M N 0.371 120.045 119.600 0.122 0.000 2.520 282 M HA 0.509 4.989 4.480 0.000 0.000 0.283 282 M C -1.323 175.099 176.300 0.203 0.000 1.237 282 M CA -0.196 55.228 55.300 0.205 0.000 0.885 282 M CB 2.540 35.320 32.600 0.299 0.000 1.727 282 M HN 0.854 nan 8.290 nan 0.000 0.468 283 C N 1.490 120.907 119.300 0.195 0.000 2.396 283 C HA 0.829 5.289 4.460 0.000 0.000 0.321 283 C C 1.242 176.300 174.990 0.112 0.000 1.233 283 C CA -0.083 59.021 59.018 0.144 0.000 1.440 283 C CB 0.613 28.443 27.740 0.149 0.000 2.110 283 C HN 1.040 nan 8.230 nan 0.000 0.473 284 A N 3.438 126.312 122.820 0.089 0.000 1.930 284 A HA -0.089 4.231 4.320 0.000 0.000 0.217 284 A C 1.880 179.489 177.584 0.042 0.000 1.175 284 A CA 1.638 53.714 52.037 0.064 0.000 0.627 284 A CB -0.276 18.753 19.000 0.047 0.000 0.815 284 A HN 0.915 nan 8.150 nan 0.000 0.443 285 Q N 0.083 119.906 119.800 0.039 0.000 2.096 285 Q HA -0.062 4.278 4.340 0.000 0.000 0.197 285 Q C 2.439 178.456 176.000 0.028 0.000 0.964 285 Q CA 2.014 57.832 55.803 0.026 0.000 0.838 285 Q CB -0.325 28.426 28.738 0.022 0.000 0.906 285 Q HN 0.792 nan 8.270 nan 0.000 0.444 286 S N -0.428 115.296 115.700 0.040 0.000 2.458 286 S HA 0.023 4.493 4.470 0.000 0.000 0.223 286 S C 0.272 174.890 174.600 0.030 0.000 1.019 286 S CA 0.154 58.375 58.200 0.035 0.000 0.937 286 S CB 0.186 63.415 63.200 0.048 0.000 0.788 286 S HN 0.183 nan 8.310 nan 0.000 0.511 287 K N 0.753 121.182 120.400 0.048 0.000 3.192 287 K HA -0.107 4.213 4.320 0.000 0.000 0.278 287 K C -1.232 175.387 176.600 0.031 0.000 1.164 287 K CA 0.585 56.906 56.287 0.056 0.000 0.816 287 K CB -3.114 29.415 32.500 0.049 0.000 1.256 287 K HN 0.500 nan 8.250 nan 0.000 0.497 288 N N 0.582 119.277 118.700 -0.008 0.000 2.524 288 N HA 0.267 5.007 4.740 0.000 0.000 0.283 288 N C -0.574 174.852 175.510 -0.141 0.000 1.142 288 N CA -0.238 52.707 53.050 -0.175 0.000 0.984 288 N CB 0.490 38.750 38.487 -0.378 0.000 1.155 288 N HN 0.207 nan 8.380 nan 0.000 0.467 289 Y N 1.974 122.087 120.300 -0.312 0.000 2.328 289 Y HA 0.382 4.932 4.550 0.000 0.000 0.336 289 Y C -1.336 174.468 175.900 -0.161 0.000 0.960 289 Y CA -0.725 57.316 58.100 -0.099 0.000 1.134 289 Y CB 0.502 38.970 38.460 0.013 0.000 1.166 289 Y HN 0.416 nan 8.280 nan 0.000 0.464 290 Y N 6.412 126.554 120.300 -0.264 0.000 2.524 290 Y HA 0.668 5.218 4.550 0.000 0.000 0.344 290 Y C -0.884 175.029 175.900 0.020 0.000 1.012 290 Y CA -1.436 56.608 58.100 -0.092 0.000 1.068 290 Y CB 1.609 39.993 38.460 -0.126 0.000 1.249 290 Y HN 0.511 nan 8.280 nan 0.000 0.468 291 F N -0.541 119.500 119.950 0.151 0.000 2.678 291 F HA 0.798 5.325 4.527 0.000 0.000 0.308 291 F C -1.676 174.149 175.800 0.042 0.000 1.118 291 F CA -1.566 56.489 58.000 0.092 0.000 0.959 291 F CB 1.601 40.608 39.000 0.013 0.000 1.305 291 F HN 0.448 nan 8.300 nan 0.000 0.443 292 K N 1.738 122.157 120.400 0.031 0.000 2.395 292 K HA 0.882 5.202 4.320 0.000 0.000 0.245 292 K C -2.209 174.372 176.600 -0.031 0.000 1.017 292 K CA -1.015 55.209 56.287 -0.106 0.000 0.852 292 K CB 2.435 34.824 32.500 -0.185 0.000 1.311 292 K HN 0.587 nan 8.250 nan 0.000 0.452 293 L N 0.511 121.694 121.223 -0.067 0.000 2.283 293 L HA 0.311 4.651 4.340 0.000 0.000 0.259 293 L C 0.832 177.704 176.870 0.004 0.000 1.027 293 L CA -0.868 53.941 54.840 -0.052 0.000 0.828 293 L CB 1.036 43.057 42.059 -0.064 0.000 1.380 293 L HN 0.801 nan 8.230 nan 0.000 0.425 294 Y N 0.570 120.876 120.300 0.011 0.000 2.081 294 Y HA -0.250 4.300 4.550 0.000 0.000 0.280 294 Y C 1.455 177.390 175.900 0.058 0.000 1.163 294 Y CA 2.317 60.462 58.100 0.075 0.000 1.135 294 Y CB 0.238 38.838 38.460 0.233 0.000 0.970 294 Y HN 0.659 nan 8.280 nan 0.000 0.498 295 D N -0.467 120.073 120.400 0.232 0.000 2.340 295 D HA -0.009 4.631 4.640 0.000 0.000 0.220 295 D C -0.268 176.061 176.300 0.049 0.000 1.039 295 D CA 0.425 54.511 54.000 0.143 0.000 0.866 295 D CB -0.178 40.751 40.800 0.215 0.000 0.913 295 D HN 0.186 nan 8.370 nan 0.000 0.523 296 N N 0.117 118.823 118.700 0.010 0.000 2.558 296 N HA -0.002 4.738 4.740 0.000 0.000 0.285 296 N C 0.198 175.670 175.510 -0.064 0.000 1.112 296 N CA -0.207 52.834 53.050 -0.014 0.000 0.857 296 N CB 1.796 40.294 38.487 0.018 0.000 1.376 296 N HN -0.344 nan 8.380 nan 0.000 0.526 297 S N 2.371 118.028 115.700 -0.072 0.000 2.481 297 S HA 0.051 4.521 4.470 0.000 0.000 0.231 297 S C 0.803 175.357 174.600 -0.075 0.000 0.996 297 S CA 0.361 58.509 58.200 -0.087 0.000 0.942 297 S CB 0.025 63.181 63.200 -0.074 0.000 0.768 297 S HN 0.569 nan 8.310 nan 0.000 0.520 298 R N 1.201 121.659 120.500 -0.070 0.000 2.438 298 R HA 0.302 4.643 4.340 0.000 0.000 0.287 298 R C -0.676 175.557 176.300 -0.112 0.000 1.077 298 R CA -0.267 55.790 56.100 -0.072 0.000 1.034 298 R CB 0.328 30.591 30.300 -0.062 0.000 0.993 298 R HN 0.327 nan 8.270 nan 0.000 0.459 299 I N 2.912 123.432 120.570 -0.084 0.000 2.441 299 I HA 0.068 4.238 4.170 0.000 0.000 0.287 299 I C 0.111 176.117 176.117 -0.186 0.000 1.049 299 I CA 0.179 61.422 61.300 -0.095 0.000 1.381 299 I CB 1.623 39.631 38.000 0.013 0.000 1.409 299 I HN 0.547 nan 8.210 nan 0.000 0.523 300 S N 4.612 120.054 115.700 -0.430 0.000 2.509 300 S HA 0.795 5.265 4.470 0.000 0.000 0.297 300 S C -0.275 174.145 174.600 -0.300 0.000 1.118 300 S CA -0.638 57.291 58.200 -0.451 0.000 1.074 300 S CB 1.856 64.613 63.200 -0.739 0.000 1.038 300 S HN 0.728 nan 8.310 nan 0.000 0.498 301 A N 2.235 124.946 122.820 -0.181 0.000 2.401 301 A HA 0.859 5.179 4.320 0.000 0.000 0.310 301 A C -1.187 176.257 177.584 -0.234 0.000 1.075 301 A CA -0.652 51.237 52.037 -0.247 0.000 0.746 301 A CB 1.199 19.981 19.000 -0.364 0.000 1.277 301 A HN 0.611 nan 8.150 nan 0.000 0.425 302 V N 0.885 120.658 119.914 -0.234 0.000 2.709 302 V HA 0.641 4.761 4.120 0.000 0.000 0.308 302 V C 0.069 176.049 176.094 -0.190 0.000 1.062 302 V CA -0.536 61.602 62.300 -0.271 0.000 0.901 302 V CB 1.957 33.586 31.823 -0.324 0.000 1.003 302 V HN 0.933 nan 8.190 nan 0.000 0.425 303 S N 3.277 118.884 115.700 -0.155 0.000 2.433 303 S HA 0.406 4.876 4.470 0.000 0.000 0.310 303 S C 0.590 175.169 174.600 -0.034 0.000 1.097 303 S CA -0.541 57.606 58.200 -0.088 0.000 1.103 303 S CB 1.141 64.299 63.200 -0.069 0.000 0.992 303 S HN 0.684 nan 8.310 nan 0.000 0.469 304 L N 5.758 126.977 121.223 -0.008 0.000 2.046 304 L HA 0.075 4.415 4.340 0.000 0.000 0.208 304 L C 1.805 178.685 176.870 0.016 0.000 1.077 304 L CA 1.954 56.802 54.840 0.014 0.000 0.747 304 L CB -0.420 41.660 42.059 0.034 0.000 0.896 304 L HN 0.708 nan 8.230 nan 0.000 0.432 305 M N -0.889 118.719 119.600 0.013 0.000 2.618 305 M HA 0.166 4.646 4.480 0.000 0.000 0.240 305 M C 1.675 177.983 176.300 0.014 0.000 1.123 305 M CA 0.772 56.081 55.300 0.015 0.000 1.060 305 M CB -1.497 31.112 32.600 0.015 0.000 1.535 305 M HN 0.391 nan 8.290 nan 0.000 0.507 306 A N -0.283 122.545 122.820 0.013 0.000 2.307 306 A HA 0.169 4.489 4.320 0.000 0.000 0.218 306 A C 0.677 178.279 177.584 0.031 0.000 1.228 306 A CA 0.257 52.305 52.037 0.018 0.000 0.857 306 A CB 0.125 19.133 19.000 0.013 0.000 0.897 306 A HN 0.225 nan 8.150 nan 0.000 0.495 307 E N -0.480 119.739 120.200 0.031 0.000 2.355 307 E HA 0.178 4.529 4.350 0.000 0.000 0.261 307 E C -1.074 175.535 176.600 0.016 0.000 0.943 307 E CA -0.861 55.558 56.400 0.033 0.000 0.806 307 E CB 0.748 30.473 29.700 0.041 0.000 1.286 307 E HN 0.398 nan 8.360 nan 0.000 0.424 308 N N 1.349 120.054 118.700 0.008 0.000 2.402 308 N HA 0.023 4.764 4.740 0.000 0.000 0.252 308 N C 0.280 175.787 175.510 -0.004 0.000 1.118 308 N CA -0.283 52.769 53.050 0.003 0.000 0.945 308 N CB 0.309 38.797 38.487 0.001 0.000 1.147 308 N HN 0.086 nan 8.380 nan 0.000 0.495 309 L N 3.395 124.619 121.223 0.001 0.000 2.622 309 L HA 0.039 4.379 4.340 0.000 0.000 0.233 309 L C 1.011 177.880 176.870 -0.001 0.000 1.156 309 L CA 1.068 55.906 54.840 -0.004 0.000 0.866 309 L CB -0.570 41.498 42.059 0.015 0.000 0.980 309 L HN 0.657 nan 8.230 nan 0.000 0.448 310 N N -2.131 116.570 118.700 0.003 0.000 2.236 310 N HA 0.038 4.778 4.740 0.000 0.000 0.196 310 N C 0.629 176.142 175.510 0.005 0.000 1.114 310 N CA -0.112 52.941 53.050 0.006 0.000 0.859 310 N CB 0.434 38.925 38.487 0.007 0.000 0.982 310 N HN 0.105 nan 8.380 nan 0.000 0.493 311 S N 0.413 116.112 115.700 -0.002 0.000 2.550 311 S HA -0.141 4.329 4.470 0.000 0.000 0.285 311 S C 1.109 175.722 174.600 0.022 0.000 1.326 311 S CA 0.346 58.545 58.200 -0.001 0.000 1.037 311 S CB 0.990 64.178 63.200 -0.019 0.000 0.838 311 S HN 0.321 nan 8.310 nan 0.000 0.519 312 Q N 0.761 120.578 119.800 0.028 0.000 2.384 312 Q HA 0.136 4.476 4.340 0.000 0.000 0.207 312 Q C -0.624 175.452 176.000 0.126 0.000 0.904 312 Q CA 0.332 56.169 55.803 0.056 0.000 0.933 312 Q CB 0.333 29.079 28.738 0.013 0.000 1.077 312 Q HN 0.671 nan 8.270 nan 0.000 0.522 313 D N -0.149 120.302 120.400 0.085 0.000 2.433 313 D HA 0.207 4.847 4.640 0.000 0.000 0.236 313 D C -0.777 175.501 176.300 -0.036 0.000 1.026 313 D CA -0.612 53.446 54.000 0.095 0.000 0.884 313 D CB 1.584 42.398 40.800 0.023 0.000 1.384 313 D HN -0.012 nan 8.370 nan 0.000 0.477 314 L N 1.193 122.343 121.223 -0.122 0.000 2.514 314 L HA 0.124 4.464 4.340 0.000 0.000 0.280 314 L C 0.196 176.943 176.870 -0.205 0.000 1.223 314 L CA 0.534 55.204 54.840 -0.284 0.000 0.864 314 L CB -0.143 41.736 42.059 -0.300 0.000 1.118 314 L HN 0.289 nan 8.230 nan 0.000 0.494 315 I N 2.203 122.641 120.570 -0.220 0.000 2.362 315 I HA 0.406 4.576 4.170 0.000 0.000 0.289 315 I C 0.085 176.016 176.117 -0.309 0.000 0.994 315 I CA -0.292 60.860 61.300 -0.246 0.000 1.158 315 I CB 1.677 39.570 38.000 -0.178 0.000 1.315 315 I HN 0.683 nan 8.210 nan 0.000 0.451 316 T N 2.271 116.556 114.554 -0.447 0.000 2.893 316 T HA 0.735 5.085 4.350 0.000 0.000 0.291 316 T C -0.838 173.521 174.700 -0.567 0.000 1.028 316 T CA -0.682 61.205 62.100 -0.356 0.000 0.995 316 T CB 1.457 70.194 68.868 -0.218 0.000 1.051 316 T HN 0.142 nan 8.240 nan 0.000 0.470 317 F N 0.796 120.726 119.950 -0.034 0.000 2.529 317 F HA 0.506 5.033 4.527 0.000 0.000 0.320 317 F C 0.474 176.311 175.800 0.061 0.000 1.118 317 F CA -1.008 57.015 58.000 0.037 0.000 0.915 317 F CB 1.988 41.045 39.000 0.095 0.000 1.161 317 F HN 0.509 nan 8.300 nan 0.000 0.445 318 E N 1.362 121.700 120.200 0.230 0.000 2.283 318 E HA 0.118 4.468 4.350 0.000 0.000 0.271 318 E C -1.015 175.822 176.600 0.394 0.000 1.031 318 E CA -0.650 55.861 56.400 0.185 0.000 0.868 318 E CB 1.016 30.774 29.700 0.096 0.000 1.094 318 E HN 0.420 nan 8.360 nan 0.000 0.401 319 W N 1.689 123.057 121.300 0.114 0.000 2.251 319 W HA 0.042 4.702 4.660 0.000 0.000 0.327 319 W C 0.564 177.190 176.519 0.178 0.000 1.361 319 W CA -0.393 57.064 57.345 0.187 0.000 1.234 319 W CB -0.226 29.314 29.460 0.134 0.000 1.212 319 W HN 0.353 nan 8.180 nan 0.000 0.557 320 D N 3.621 124.259 120.400 0.396 0.000 2.456 320 D HA 0.110 4.750 4.640 0.000 0.000 0.219 320 D C 0.504 176.942 176.300 0.230 0.000 1.126 320 D CA -0.540 53.610 54.000 0.250 0.000 0.890 320 D CB 0.329 41.233 40.800 0.173 0.000 1.025 320 D HN 0.408 nan 8.370 nan 0.000 0.511 321 R N 2.579 123.231 120.500 0.252 0.000 4.390 321 R HA 0.305 4.645 4.340 0.000 0.000 0.229 321 R C -0.486 175.911 176.300 0.161 0.000 1.674 321 R CA -0.613 55.626 56.100 0.231 0.000 1.526 321 R CB -0.017 30.472 30.300 0.314 0.000 1.418 321 R HN 0.037 nan 8.270 nan 0.000 0.790 322 K N 1.196 121.669 120.400 0.122 0.000 2.427 322 K HA 0.110 4.430 4.320 0.000 0.000 0.252 322 K C -1.136 175.501 176.600 0.061 0.000 0.931 322 K CA -0.965 55.375 56.287 0.088 0.000 0.793 322 K CB 1.970 34.517 32.500 0.078 0.000 1.211 322 K HN 0.121 nan 8.250 nan 0.000 0.426 323 Q N 2.379 122.207 119.800 0.047 0.000 2.244 323 Q HA -0.038 4.302 4.340 0.000 0.000 0.276 323 Q C -0.856 175.155 176.000 0.018 0.000 1.122 323 Q CA 0.610 56.426 55.803 0.023 0.000 0.920 323 Q CB 0.451 29.197 28.738 0.014 0.000 1.186 323 Q HN 0.359 nan 8.270 nan 0.000 0.393 324 D N 5.228 125.633 120.400 0.008 0.000 2.508 324 D HA 0.119 4.759 4.640 0.000 0.000 0.224 324 D C -0.569 175.730 176.300 -0.001 0.000 1.171 324 D CA -0.084 53.920 54.000 0.006 0.000 1.006 324 D CB -0.296 40.504 40.800 -0.001 0.000 1.073 324 D HN 0.576 nan 8.370 nan 0.000 0.513 325 I N 2.316 122.888 120.570 0.003 0.000 2.371 325 I HA 0.077 4.247 4.170 0.000 0.000 0.290 325 I C 1.029 177.147 176.117 0.001 0.000 1.028 325 I CA -0.555 60.745 61.300 0.000 0.000 1.345 325 I CB 1.004 39.005 38.000 0.002 0.000 1.407 325 I HN 0.002 nan 8.210 nan 0.000 0.501 326 K N 7.744 128.143 120.400 -0.002 0.000 2.220 326 K HA 0.149 4.470 4.320 0.000 0.000 0.283 326 K C -0.270 176.330 176.600 0.000 0.000 1.098 326 K CA -0.422 55.864 56.287 -0.001 0.000 0.928 326 K CB 0.330 32.828 32.500 -0.004 0.000 1.214 326 K HN 0.518 nan 8.250 nan 0.000 0.442 327 Q N 4.024 123.826 119.800 0.003 0.000 2.274 327 Q HA -0.012 4.328 4.340 0.000 0.000 0.280 327 Q C 0.565 176.566 176.000 0.002 0.000 1.047 327 Q CA 0.191 55.996 55.803 0.003 0.000 0.907 327 Q CB 0.909 29.650 28.738 0.005 0.000 1.171 327 Q HN 0.694 nan 8.270 nan 0.000 0.381 328 L N 2.146 123.370 121.223 0.001 0.000 2.590 328 L HA 0.047 4.387 4.340 0.000 0.000 0.227 328 L C 0.807 177.678 176.870 0.001 0.000 1.099 328 L CA 0.267 55.108 54.840 0.001 0.000 0.872 328 L CB 0.228 42.287 42.059 -0.000 0.000 1.088 328 L HN 0.707 nan 8.230 nan 0.000 0.479 329 N N -0.593 118.108 118.700 0.002 0.000 2.545 329 N HA -0.007 4.733 4.740 0.000 0.000 0.283 329 N C -0.596 174.916 175.510 0.003 0.000 1.596 329 N CA -0.274 52.777 53.050 0.002 0.000 0.862 329 N CB 0.161 38.649 38.487 0.002 0.000 1.422 329 N HN 0.105 nan 8.380 nan 0.000 0.489 330 Q N -0.155 119.647 119.800 0.004 0.000 2.453 330 Q HA -0.169 4.171 4.340 0.000 0.000 0.330 330 Q C 0.381 176.384 176.000 0.005 0.000 1.417 330 Q CA 0.850 56.656 55.803 0.005 0.000 0.902 330 Q CB -1.878 26.863 28.738 0.005 0.000 1.154 330 Q HN 0.607 nan 8.270 nan 0.000 0.395 331 V N -1.892 118.025 119.914 0.005 0.000 3.546 331 V HA 0.342 4.462 4.120 0.000 0.000 0.296 331 V C 0.605 176.703 176.094 0.006 0.000 1.082 331 V CA -0.025 62.278 62.300 0.005 0.000 1.086 331 V CB 1.116 32.941 31.823 0.004 0.000 1.174 331 V HN 0.404 nan 8.190 nan 0.000 0.464 332 N N 0.000 118.704 118.700 0.006 0.000 1.763 332 N HA 0.000 4.740 4.740 0.000 0.000 0.220 332 N CA 0.000 53.054 53.050 0.007 0.000 0.885 332 N CB 0.000 38.491 38.487 0.007 0.000 1.341 332 N HN 0.000 nan 8.380 nan 0.000 0.667