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 3pva_1_G DATA FIRST_RESID 1 DATA SEQUENCE CSSLSIRTTD DKSLFARTMD FTMEPDSKVI IVPRNYGIRL LEKENVVINN DATA SEQUENCE SYAFVGMGST DITSPVLYDG VNEKGLMGAM LYYATFATYA DEPKKGTTGI DATA SEQUENCE NPVYVISQVL GNCVTVDDVI EKLTSYTLLN EANIILGFAP PLHYTFTDAS DATA SEQUENCE GESIVIEPDK TGITIHRKTI GVMTNSPGYE WHQTNLRAYI GVTPNPPQDI DATA SEQUENCE MMGDLDLTPF GQGAGGLGLP GDFTPSARFL RVAYWKKYTE KAKNETEGVT DATA SEQUENCE NLFHILSSVN IPKGVVLTNE GKTDYTIYTS AMCAQSKNYY FKLYDNSRIS DATA SEQUENCE AVSLMAENLN SQDLITFEWD RKQDIKQLNQ VNVM 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.011 174.990 0.035 0.000 1.270 1 C CA 0.000 59.020 59.018 0.004 0.000 1.963 1 C CB 0.000 27.736 27.740 -0.007 0.000 2.134 2 S N 0.829 116.525 115.700 -0.006 0.000 2.570 2 S HA 0.987 5.457 4.470 0.000 0.000 0.286 2 S C -0.636 173.927 174.600 -0.062 0.000 1.099 2 S CA -0.443 57.746 58.200 -0.018 0.000 0.913 2 S CB 1.974 65.164 63.200 -0.016 0.000 1.085 2 S HN 1.516 nan 8.310 nan 0.000 0.480 3 S N 1.338 116.986 115.700 -0.086 0.000 2.537 3 S HA 0.820 5.291 4.470 0.000 0.000 0.271 3 S C -1.226 173.296 174.600 -0.130 0.000 1.148 3 S CA -0.949 57.168 58.200 -0.138 0.000 0.868 3 S CB 0.807 64.039 63.200 0.053 0.000 1.115 3 S HN 1.133 nan 8.310 nan 0.000 0.461 4 L N -0.560 120.529 121.223 -0.223 0.000 2.765 4 L HA 1.007 5.347 4.340 0.000 0.000 0.263 4 L C -1.020 175.822 176.870 -0.047 0.000 1.068 4 L CA -0.812 53.972 54.840 -0.094 0.000 0.903 4 L CB 1.553 43.538 42.059 -0.124 0.000 1.512 4 L HN 1.023 nan 8.230 nan 0.000 0.404 5 S N 1.166 116.905 115.700 0.065 0.000 2.569 5 S HA 0.894 5.365 4.470 0.000 0.000 0.280 5 S C -0.695 173.924 174.600 0.032 0.000 1.111 5 S CA -0.625 57.643 58.200 0.112 0.000 0.887 5 S CB 2.060 65.403 63.200 0.239 0.000 1.095 5 S HN 1.170 nan 8.310 nan 0.000 0.476 6 I N -1.052 119.528 120.570 0.016 0.000 3.145 6 I HA 0.812 4.982 4.170 0.000 0.000 0.313 6 I C -1.028 175.091 176.117 0.003 0.000 1.122 6 I CA -1.255 60.042 61.300 -0.005 0.000 0.987 6 I CB 1.894 39.878 38.000 -0.027 0.000 1.236 6 I HN 0.866 nan 8.210 nan 0.000 0.453 7 R N 1.909 122.406 120.500 -0.005 0.000 2.494 7 R HA 0.613 4.953 4.340 0.000 0.000 0.305 7 R C -0.160 176.134 176.300 -0.011 0.000 0.959 7 R CA -0.041 56.058 56.100 -0.002 0.000 0.864 7 R CB 1.215 31.515 30.300 -0.000 0.000 1.159 7 R HN 1.016 nan 8.270 nan 0.000 0.446 8 T N -0.500 114.047 114.554 -0.012 0.000 0.000 8 T HA 0.168 4.518 4.350 0.000 0.000 0.000 8 T C 1.045 175.739 174.700 -0.011 0.000 0.000 8 T CA 0.055 62.144 62.100 -0.017 0.000 0.000 8 T CB 1.038 69.893 68.868 -0.022 0.000 0.000 8 T HN 0.655 nan 8.240 nan 0.000 0.000 9 T N -2.736 111.811 114.554 -0.012 0.000 3.081 9 T HA 0.090 4.440 4.350 0.000 0.000 0.255 9 T C 1.131 175.827 174.700 -0.006 0.000 1.113 9 T CA 0.315 62.410 62.100 -0.008 0.000 1.082 9 T CB -0.332 68.531 68.868 -0.008 0.000 0.939 9 T HN 0.551 nan 8.240 nan 0.000 0.506 10 D N 1.662 122.058 120.400 -0.006 0.000 2.363 10 D HA 0.023 4.663 4.640 0.000 0.000 0.220 10 D C 0.128 176.428 176.300 -0.000 0.000 0.994 10 D CA 0.291 54.289 54.000 -0.004 0.000 0.890 10 D CB -0.241 40.555 40.800 -0.006 0.000 0.906 10 D HN 0.291 nan 8.370 nan 0.000 0.530 11 D N -0.178 120.222 120.400 -0.000 0.000 2.873 11 D HA -0.169 4.471 4.640 0.000 0.000 0.228 11 D C -0.201 176.103 176.300 0.006 0.000 1.122 11 D CA 0.612 54.614 54.000 0.002 0.000 0.758 11 D CB -1.220 39.582 40.800 0.003 0.000 1.094 11 D HN 0.352 nan 8.370 nan 0.000 0.434 12 K N 0.073 120.477 120.400 0.005 0.000 2.207 12 K HA 0.575 4.896 4.320 0.000 0.000 0.255 12 K C -0.272 176.337 176.600 0.014 0.000 0.941 12 K CA -0.451 55.843 56.287 0.012 0.000 0.825 12 K CB 1.752 34.258 32.500 0.010 0.000 1.119 12 K HN -0.157 nan 8.250 nan 0.000 0.430 13 S N 2.178 117.894 115.700 0.027 0.000 2.454 13 S HA 0.557 5.027 4.470 0.000 0.000 0.306 13 S C -1.090 173.545 174.600 0.058 0.000 1.100 13 S CA -0.712 57.511 58.200 0.039 0.000 1.087 13 S CB 0.602 63.828 63.200 0.043 0.000 1.019 13 S HN 0.294 nan 8.310 nan 0.000 0.480 14 L N 3.019 124.278 121.223 0.060 0.000 2.388 14 L HA 0.703 5.044 4.340 0.000 0.000 0.264 14 L C -0.970 175.985 176.870 0.141 0.000 0.998 14 L CA -0.508 54.376 54.840 0.073 0.000 0.817 14 L CB 1.681 43.732 42.059 -0.015 0.000 1.338 14 L HN 0.683 nan 8.230 nan 0.000 0.414 15 F N 2.015 121.970 119.950 0.009 0.000 2.565 15 F HA 0.904 5.431 4.527 0.000 0.000 0.313 15 F C -0.867 174.949 175.800 0.026 0.000 1.091 15 F CA -0.499 57.511 58.000 0.015 0.000 0.915 15 F CB 1.748 40.769 39.000 0.035 0.000 1.208 15 F HN 0.538 nan 8.300 nan 0.000 0.453 16 A N 4.654 126.813 122.820 -1.101 0.000 2.539 16 A HA 0.941 5.261 4.320 0.000 0.000 0.296 16 A C -1.518 175.546 177.584 -0.867 0.000 1.073 16 A CA -0.908 50.694 52.037 -0.726 0.000 0.700 16 A CB 1.904 20.752 19.000 -0.253 0.000 1.296 16 A HN 1.023 nan 8.150 nan 0.000 0.405 17 R N -0.793 119.482 120.500 -0.376 0.000 2.710 17 R HA 0.781 5.121 4.340 0.000 0.000 0.270 17 R C -0.782 175.442 176.300 -0.127 0.000 1.021 17 R CA 0.051 56.022 56.100 -0.214 0.000 0.889 17 R CB 0.581 30.843 30.300 -0.064 0.000 1.243 17 R HN 0.831 nan 8.270 nan 0.000 0.464 18 T N -1.050 113.410 114.554 -0.157 0.000 2.925 18 T HA 0.633 4.983 4.350 0.000 0.000 0.285 18 T C -0.273 174.235 174.700 -0.319 0.000 1.021 18 T CA -0.907 61.052 62.100 -0.234 0.000 1.042 18 T CB 1.353 70.126 68.868 -0.159 0.000 1.037 18 T HN 0.660 nan 8.240 nan 0.000 0.481 19 M N 2.933 122.230 119.600 -0.505 0.000 2.043 19 M HA 0.395 4.875 4.480 0.000 0.000 0.322 19 M C -1.854 174.260 176.300 -0.309 0.000 0.962 19 M CA -0.441 54.568 55.300 -0.485 0.000 0.927 19 M CB 0.648 32.728 32.600 -0.867 0.000 1.466 19 M HN 0.476 nan 8.290 nan 0.000 0.412 20 D N 5.628 125.909 120.400 -0.198 0.000 2.427 20 D HA 0.410 5.050 4.640 0.000 0.000 0.226 20 D C -1.340 174.919 176.300 -0.069 0.000 1.076 20 D CA 0.261 54.159 54.000 -0.170 0.000 0.849 20 D CB 0.843 41.570 40.800 -0.121 0.000 1.052 20 D HN 0.428 nan 8.370 nan 0.000 0.515 21 F N 0.296 120.009 119.950 -0.395 0.000 2.664 21 F HA 0.235 4.762 4.527 0.000 0.000 0.317 21 F C 1.406 177.015 175.800 -0.318 0.000 1.108 21 F CA -0.936 56.862 58.000 -0.336 0.000 0.957 21 F CB 1.710 40.539 39.000 -0.285 0.000 1.365 21 F HN 0.100 nan 8.300 nan 0.000 0.475 22 T N -0.230 113.891 114.554 -0.720 0.000 3.100 22 T HA 0.238 4.588 4.350 0.000 0.000 0.253 22 T C 0.316 174.893 174.700 -0.204 0.000 1.118 22 T CA 0.245 62.090 62.100 -0.426 0.000 1.058 22 T CB -0.035 68.531 68.868 -0.502 0.000 0.953 22 T HN 0.499 nan 8.240 nan 0.000 0.515 23 M N 0.706 120.229 119.600 -0.128 0.000 2.520 23 M HA 0.470 4.951 4.480 0.000 0.000 0.280 23 M C -2.333 174.098 176.300 0.218 0.000 1.232 23 M CA -0.376 54.978 55.300 0.091 0.000 0.892 23 M CB 2.557 35.201 32.600 0.073 0.000 1.728 23 M HN -0.062 nan 8.290 nan 0.000 0.475 24 E N 3.983 124.295 120.200 0.186 0.000 2.173 24 E HA 0.413 4.763 4.350 0.000 0.000 0.249 24 E C -2.327 174.333 176.600 0.100 0.000 0.923 24 E CA -1.690 54.823 56.400 0.187 0.000 0.754 24 E CB 0.821 30.676 29.700 0.258 0.000 1.177 24 E HN 0.446 nan 8.360 nan 0.000 0.430 25 P HA 0.028 nan 4.420 nan 0.000 0.272 25 P C -0.623 176.650 177.300 -0.044 0.000 1.223 25 P CA -0.385 62.736 63.100 0.034 0.000 0.784 25 P CB 0.658 32.386 31.700 0.047 0.000 0.923 26 D N 0.900 121.249 120.400 -0.085 0.000 2.434 26 D HA 0.183 4.823 4.640 0.000 0.000 0.252 26 D C -0.003 176.161 176.300 -0.227 0.000 1.185 26 D CA 0.505 54.386 54.000 -0.199 0.000 0.886 26 D CB -0.225 40.476 40.800 -0.166 0.000 1.148 26 D HN 0.177 nan 8.370 nan 0.000 0.483 27 S N 1.879 117.300 115.700 -0.465 0.000 2.570 27 S HA 0.764 5.234 4.470 0.000 0.000 0.286 27 S C -0.154 173.990 174.600 -0.760 0.000 1.099 27 S CA -1.115 56.829 58.200 -0.427 0.000 0.913 27 S CB 2.821 65.968 63.200 -0.089 0.000 1.085 27 S HN 0.566 nan 8.310 nan 0.000 0.480 28 K N -0.821 119.305 120.400 -0.457 0.000 2.571 28 K HA 0.546 4.866 4.320 0.000 0.000 0.289 28 K C -1.350 175.125 176.600 -0.208 0.000 1.028 28 K CA -0.866 55.219 56.287 -0.338 0.000 0.895 28 K CB 1.146 33.491 32.500 -0.259 0.000 1.534 28 K HN 0.535 nan 8.250 nan 0.000 0.421 29 V N 1.214 121.053 119.914 -0.126 0.000 2.461 29 V HA 0.517 4.637 4.120 0.000 0.000 0.275 29 V C -0.470 175.578 176.094 -0.076 0.000 1.047 29 V CA -0.477 61.704 62.300 -0.199 0.000 0.955 29 V CB 0.009 31.671 31.823 -0.269 0.000 0.988 29 V HN 0.631 nan 8.190 nan 0.000 0.471 30 I N 6.913 127.367 120.570 -0.193 0.000 2.441 30 I HA 0.485 4.655 4.170 0.000 0.000 0.295 30 I C -0.182 175.812 176.117 -0.205 0.000 0.994 30 I CA -0.596 60.586 61.300 -0.196 0.000 1.144 30 I CB 1.903 39.750 38.000 -0.254 0.000 1.314 30 I HN 0.481 nan 8.210 nan 0.000 0.445 31 I N 6.153 126.608 120.570 -0.193 0.000 2.336 31 I HA 0.330 4.500 4.170 0.000 0.000 0.292 31 I C -0.503 175.353 176.117 -0.435 0.000 0.991 31 I CA -0.794 60.363 61.300 -0.238 0.000 1.227 31 I CB 1.873 39.819 38.000 -0.091 0.000 1.366 31 I HN 0.198 nan 8.210 nan 0.000 0.466 32 V N 8.496 127.997 119.914 -0.689 0.000 2.357 32 V HA 0.314 4.435 4.120 0.000 0.000 0.284 32 V C -2.069 173.688 176.094 -0.560 0.000 1.018 32 V CA -1.642 60.148 62.300 -0.851 0.000 0.841 32 V CB 1.392 32.417 31.823 -1.330 0.000 0.991 32 V HN 0.586 nan 8.190 nan 0.000 0.437 33 P HA 0.307 nan 4.420 nan 0.000 0.276 33 P C -0.368 176.921 177.300 -0.017 0.000 1.244 33 P CA -0.695 62.337 63.100 -0.115 0.000 0.801 33 P CB 0.862 32.534 31.700 -0.047 0.000 1.006 34 R N 1.236 121.752 120.500 0.026 0.000 2.697 34 R HA -0.034 4.306 4.340 0.000 0.000 0.265 34 R C 0.556 176.888 176.300 0.052 0.000 1.009 34 R CA 0.418 56.548 56.100 0.050 0.000 1.099 34 R CB -0.876 29.449 30.300 0.041 0.000 0.965 34 R HN 0.567 nan 8.270 nan 0.000 0.428 35 N N -0.220 118.503 118.700 0.038 0.000 2.725 35 N HA -0.298 4.442 4.740 0.000 0.000 0.249 35 N C -0.084 175.446 175.510 0.033 0.000 1.103 35 N CA 0.725 53.785 53.050 0.016 0.000 0.707 35 N CB -1.119 37.361 38.487 -0.011 0.000 1.043 35 N HN 0.644 nan 8.380 nan 0.000 0.553 36 Y N 0.987 121.260 120.300 -0.045 0.000 2.269 36 Y HA 0.154 4.704 4.550 0.000 0.000 0.294 36 Y C 1.470 177.341 175.900 -0.049 0.000 1.120 36 Y CA 1.721 59.788 58.100 -0.056 0.000 1.159 36 Y CB 0.279 38.691 38.460 -0.080 0.000 1.024 36 Y HN 0.295 nan 8.280 nan 0.000 0.532 37 G N 1.552 110.388 108.800 0.060 0.000 3.190 37 G HA2 -0.065 3.895 3.960 0.000 0.000 0.686 37 G HA3 -0.065 3.895 3.960 0.000 0.000 0.686 37 G C -1.379 173.538 174.900 0.028 0.000 1.033 37 G CA -0.323 44.763 45.100 -0.023 0.000 0.797 37 G HN 0.189 nan 8.290 nan 0.000 0.567 38 I N 2.861 123.419 120.570 -0.020 0.000 2.498 38 I HA 0.478 4.649 4.170 0.000 0.000 0.290 38 I C 0.826 176.796 176.117 -0.245 0.000 1.032 38 I CA -1.183 60.058 61.300 -0.099 0.000 1.073 38 I CB 1.760 39.716 38.000 -0.075 0.000 1.251 38 I HN 0.543 nan 8.210 nan 0.000 0.426 39 R N 3.116 123.368 120.500 -0.413 0.000 2.784 39 R HA 0.119 4.459 4.340 0.000 0.000 0.266 39 R C 0.524 176.501 176.300 -0.539 0.000 1.044 39 R CA -0.349 55.485 56.100 -0.444 0.000 1.151 39 R CB 1.010 31.048 30.300 -0.438 0.000 1.037 39 R HN 0.434 nan 8.270 nan 0.000 0.478 40 L N 0.853 121.922 121.223 -0.257 0.000 2.467 40 L HA 0.256 4.596 4.340 0.000 0.000 0.213 40 L C -0.212 176.667 176.870 0.016 0.000 1.053 40 L CA 1.003 55.757 54.840 -0.143 0.000 0.847 40 L CB 0.150 42.180 42.059 -0.049 0.000 1.075 40 L HN 0.273 nan 8.230 nan 0.000 0.479 41 L N -1.021 120.227 121.223 0.041 0.000 2.370 41 L HA 0.351 4.691 4.340 0.000 0.000 0.266 41 L C 0.877 177.846 176.870 0.165 0.000 1.002 41 L CA -0.118 54.796 54.840 0.123 0.000 0.818 41 L CB 1.704 43.806 42.059 0.071 0.000 1.325 41 L HN -0.033 nan 8.230 nan 0.000 0.418 42 E N 0.755 121.075 120.200 0.200 0.000 2.299 42 E HA 0.007 4.358 4.350 0.000 0.000 0.193 42 E C 0.714 177.368 176.600 0.089 0.000 0.998 42 E CA 1.231 57.737 56.400 0.177 0.000 0.851 42 E CB 0.321 30.101 29.700 0.134 0.000 0.795 42 E HN 0.450 nan 8.360 nan 0.000 0.492 43 K N -0.011 120.430 120.400 0.068 0.000 2.397 43 K HA 0.226 4.546 4.320 0.000 0.000 0.202 43 K C -0.364 176.258 176.600 0.036 0.000 1.022 43 K CA 0.043 56.357 56.287 0.045 0.000 1.141 43 K CB 0.699 33.223 32.500 0.040 0.000 0.857 43 K HN 0.004 nan 8.250 nan 0.000 0.514 44 E N 0.310 120.532 120.200 0.037 0.000 2.317 44 E HA 0.102 4.452 4.350 0.000 0.000 0.270 44 E C -0.750 175.857 176.600 0.011 0.000 0.885 44 E CA -0.462 55.952 56.400 0.023 0.000 0.760 44 E CB 1.463 31.178 29.700 0.026 0.000 1.227 44 E HN 0.137 nan 8.360 nan 0.000 0.434 45 N N 0.032 118.732 118.700 0.001 0.000 2.268 45 N HA 0.058 4.798 4.740 0.000 0.000 0.204 45 N C -0.147 175.348 175.510 -0.025 0.000 1.124 45 N CA -0.170 52.873 53.050 -0.013 0.000 0.838 45 N CB 0.307 38.786 38.487 -0.013 0.000 0.994 45 N HN 0.006 nan 8.380 nan 0.000 0.489 46 V N 1.006 120.908 119.914 -0.019 0.000 2.529 46 V HA 0.068 4.188 4.120 0.000 0.000 0.292 46 V C 0.209 176.274 176.094 -0.049 0.000 1.028 46 V CA -0.302 61.983 62.300 -0.024 0.000 1.074 46 V CB 0.999 32.819 31.823 -0.005 0.000 0.958 46 V HN 0.062 nan 8.190 nan 0.000 0.481 47 V N 6.622 126.504 119.914 -0.054 0.000 2.409 47 V HA 0.422 4.542 4.120 0.000 0.000 0.291 47 V C -0.078 175.981 176.094 -0.057 0.000 1.020 47 V CA -0.618 61.636 62.300 -0.076 0.000 0.848 47 V CB 1.745 33.517 31.823 -0.086 0.000 0.990 47 V HN 0.584 nan 8.190 nan 0.000 0.430 48 I N 4.660 125.196 120.570 -0.058 0.000 2.365 48 I HA 0.258 4.428 4.170 0.000 0.000 0.291 48 I C 0.571 176.668 176.117 -0.033 0.000 1.004 48 I CA -0.121 61.161 61.300 -0.030 0.000 1.311 48 I CB 1.061 39.056 38.000 -0.007 0.000 1.401 48 I HN 0.604 nan 8.210 nan 0.000 0.491 49 N N 7.040 125.720 118.700 -0.032 0.000 2.458 49 N HA 0.024 4.764 4.740 0.000 0.000 0.270 49 N C -0.502 174.994 175.510 -0.024 0.000 1.102 49 N CA -0.332 52.700 53.050 -0.031 0.000 0.967 49 N CB 0.764 39.225 38.487 -0.043 0.000 1.078 49 N HN 0.588 nan 8.380 nan 0.000 0.471 50 N N 2.633 121.340 118.700 0.011 0.000 2.444 50 N HA 0.037 4.777 4.740 0.000 0.000 0.271 50 N C 0.330 175.806 175.510 -0.058 0.000 1.069 50 N CA -0.351 52.709 53.050 0.017 0.000 0.965 50 N CB 1.235 39.816 38.487 0.157 0.000 1.092 50 N HN 0.307 nan 8.380 nan 0.000 0.476 51 S N 1.775 117.340 115.700 -0.224 0.000 2.382 51 S HA -0.073 4.397 4.470 0.000 0.000 0.228 51 S C -0.053 174.282 174.600 -0.442 0.000 1.027 51 S CA 0.999 58.926 58.200 -0.456 0.000 0.991 51 S CB -0.387 62.291 63.200 -0.870 0.000 0.823 51 S HN 0.658 nan 8.310 nan 0.000 0.469 52 Y N 0.516 120.881 120.300 0.108 0.000 2.446 52 Y HA 0.707 5.258 4.550 0.000 0.000 0.338 52 Y C 0.321 176.347 175.900 0.210 0.000 1.055 52 Y CA -1.985 56.195 58.100 0.133 0.000 1.101 52 Y CB 0.574 39.106 38.460 0.121 0.000 1.221 52 Y HN 0.055 nan 8.280 nan 0.000 0.460 53 A N 2.963 125.968 122.820 0.309 0.000 2.322 53 A HA 0.762 5.082 4.320 0.000 0.000 0.269 53 A C -0.991 176.748 177.584 0.258 0.000 1.094 53 A CA -0.143 51.979 52.037 0.143 0.000 0.807 53 A CB -0.244 18.790 19.000 0.056 0.000 1.047 53 A HN 0.698 nan 8.150 nan 0.000 0.487 54 F N -0.766 119.203 119.950 0.031 0.000 2.693 54 F HA 0.668 5.195 4.527 0.000 0.000 0.309 54 F C -1.133 174.650 175.800 -0.028 0.000 1.129 54 F CA -1.222 56.790 58.000 0.019 0.000 0.948 54 F CB 1.140 40.163 39.000 0.038 0.000 1.315 54 F HN 0.585 nan 8.300 nan 0.000 0.447 55 V N 1.218 121.213 119.914 0.136 0.000 2.823 55 V HA 1.035 5.155 4.120 0.000 0.000 0.312 55 V C -0.445 175.572 176.094 -0.128 0.000 1.072 55 V CA 0.320 62.590 62.300 -0.050 0.000 0.937 55 V CB 1.446 33.239 31.823 -0.050 0.000 1.013 55 V HN 1.772 nan 8.190 nan 0.000 0.430 56 G N 4.451 112.997 108.800 -0.423 0.000 2.341 56 G HA2 0.431 4.391 3.960 0.000 0.000 0.299 56 G HA3 0.431 4.391 3.960 0.000 0.000 0.299 56 G C -1.741 172.756 174.900 -0.672 0.000 1.274 56 G CA -0.692 43.969 45.100 -0.732 0.000 0.853 56 G HN 0.917 nan 8.290 nan 0.000 0.493 57 M N 0.703 120.084 119.600 -0.366 0.000 2.264 57 M HA 0.707 5.187 4.480 0.000 0.000 0.352 57 M C 0.436 176.432 176.300 -0.506 0.000 1.173 57 M CA 0.736 55.865 55.300 -0.285 0.000 1.075 57 M CB 1.228 33.771 32.600 -0.094 0.000 1.621 57 M HN 1.316 nan 8.290 nan 0.000 0.457 58 G N 0.917 109.278 108.800 -0.731 0.000 2.561 58 G HA2 0.560 4.520 3.960 0.000 0.000 0.310 58 G HA3 0.560 4.520 3.960 0.000 0.000 0.310 58 G C -1.985 172.468 174.900 -0.746 0.000 1.292 58 G CA -0.563 43.837 45.100 -1.167 0.000 0.811 58 G HN 0.706 nan 8.290 nan 0.000 0.482 59 S N -1.663 113.755 115.700 -0.469 0.000 2.536 59 S HA 0.644 5.114 4.470 0.000 0.000 0.298 59 S C 0.715 175.238 174.600 -0.128 0.000 1.083 59 S CA 0.503 58.592 58.200 -0.185 0.000 0.995 59 S CB 1.673 64.865 63.200 -0.015 0.000 1.058 59 S HN 1.482 nan 8.310 nan 0.000 0.488 60 T N -0.128 114.364 114.554 -0.103 0.000 3.182 60 T HA 0.313 4.663 4.350 0.000 0.000 0.277 60 T C 0.015 174.695 174.700 -0.034 0.000 1.013 60 T CA -0.281 61.778 62.100 -0.068 0.000 0.900 60 T CB -0.072 68.742 68.868 -0.089 0.000 1.098 60 T HN 0.461 nan 8.240 nan 0.000 0.543 61 D N 1.875 122.257 120.400 -0.031 0.000 2.347 61 D HA 0.201 4.841 4.640 0.000 0.000 0.215 61 D C 1.147 177.447 176.300 0.001 0.000 0.976 61 D CA 0.375 54.364 54.000 -0.018 0.000 0.884 61 D CB 0.224 41.011 40.800 -0.022 0.000 0.915 61 D HN 0.742 nan 8.370 nan 0.000 0.526 62 I N -3.826 116.756 120.570 0.020 0.000 3.540 62 I HA 0.306 4.476 4.170 0.000 0.000 0.288 62 I C 1.389 177.564 176.117 0.098 0.000 1.169 62 I CA -0.823 60.506 61.300 0.049 0.000 1.038 62 I CB 0.690 38.708 38.000 0.030 0.000 1.338 62 I HN -0.412 nan 8.210 nan 0.000 0.507 63 T N 0.691 115.326 114.554 0.136 0.000 2.607 63 T HA -0.093 4.258 4.350 0.000 0.000 0.267 63 T C 0.920 175.703 174.700 0.138 0.000 1.049 63 T CA 1.649 63.821 62.100 0.120 0.000 1.162 63 T CB -0.374 68.559 68.868 0.109 0.000 0.863 63 T HN 0.628 nan 8.240 nan 0.000 0.424 64 S N 1.612 117.439 115.700 0.210 0.000 2.651 64 S HA 0.459 4.929 4.470 0.000 0.000 0.291 64 S C -2.634 172.132 174.600 0.276 0.000 1.141 64 S CA -1.357 56.952 58.200 0.181 0.000 1.027 64 S CB 1.334 64.491 63.200 -0.072 0.000 1.043 64 S HN 0.112 nan 8.310 nan 0.000 0.530 65 P HA 0.137 nan 4.420 nan 0.000 0.267 65 P C -1.131 176.269 177.300 0.167 0.000 1.205 65 P CA -0.158 62.990 63.100 0.080 0.000 0.765 65 P CB 0.214 31.882 31.700 -0.054 0.000 0.828 66 V N 5.716 125.670 119.914 0.067 0.000 2.364 66 V HA 0.206 4.326 4.120 0.000 0.000 0.272 66 V C 0.410 176.465 176.094 -0.064 0.000 1.036 66 V CA -0.296 62.034 62.300 0.051 0.000 0.880 66 V CB 0.646 32.463 31.823 -0.010 0.000 0.991 66 V HN 0.367 nan 8.190 nan 0.000 0.460 67 L N 5.010 126.256 121.223 0.040 0.000 2.309 67 L HA 0.446 4.786 4.340 0.000 0.000 0.282 67 L C 0.420 177.366 176.870 0.126 0.000 1.036 67 L CA -0.141 54.684 54.840 -0.025 0.000 0.806 67 L CB 1.505 43.630 42.059 0.111 0.000 1.220 67 L HN 0.546 nan 8.230 nan 0.000 0.429 68 Y N -0.004 120.379 120.300 0.139 0.000 2.314 68 Y HA 0.126 4.677 4.550 0.000 0.000 0.294 68 Y C 0.406 176.428 175.900 0.204 0.000 1.119 68 Y CA -0.642 57.562 58.100 0.173 0.000 1.179 68 Y CB -0.462 38.144 38.460 0.243 0.000 1.025 68 Y HN 0.693 nan 8.280 nan 0.000 0.541 69 D N -3.063 117.560 120.400 0.372 0.000 2.692 69 D HA 0.577 5.217 4.640 0.000 0.000 0.290 69 D C -0.273 176.216 176.300 0.313 0.000 1.281 69 D CA -0.371 53.844 54.000 0.358 0.000 0.804 69 D CB 1.503 42.626 40.800 0.538 0.000 1.331 69 D HN 0.224 nan 8.370 nan 0.000 0.432 70 G N -1.592 107.415 108.800 0.346 0.000 2.336 70 G HA2 0.521 4.481 3.960 0.000 0.000 0.300 70 G HA3 0.521 4.481 3.960 0.000 0.000 0.300 70 G C -1.709 173.352 174.900 0.269 0.000 1.375 70 G CA -0.369 44.916 45.100 0.308 0.000 0.885 70 G HN 1.062 nan 8.290 nan 0.000 0.599 71 V N -0.704 119.370 119.914 0.265 0.000 2.960 71 V HA 0.640 4.760 4.120 0.000 0.000 0.315 71 V C 0.427 176.638 176.094 0.194 0.000 1.087 71 V CA -1.228 61.193 62.300 0.202 0.000 0.982 71 V CB 1.763 33.703 31.823 0.194 0.000 1.039 71 V HN 0.853 nan 8.190 nan 0.000 0.437 72 N N 0.376 119.153 118.700 0.128 0.000 2.447 72 N HA 0.263 5.003 4.740 0.000 0.000 0.271 72 N C 0.786 176.341 175.510 0.077 0.000 1.226 72 N CA -0.270 52.849 53.050 0.115 0.000 0.980 72 N CB 1.320 39.794 38.487 -0.021 0.000 1.206 72 N HN 0.916 nan 8.380 nan 0.000 0.558 73 E N -0.012 120.223 120.200 0.060 0.000 2.435 73 E HA -0.011 4.339 4.350 0.000 0.000 0.195 73 E C 0.533 177.096 176.600 -0.062 0.000 1.029 73 E CA 0.726 57.140 56.400 0.024 0.000 0.865 73 E CB 0.230 29.972 29.700 0.071 0.000 0.833 73 E HN 0.211 nan 8.360 nan 0.000 0.510 74 K N 0.042 120.339 120.400 -0.173 0.000 2.379 74 K HA 0.182 4.502 4.320 0.000 0.000 0.194 74 K C 1.169 177.692 176.600 -0.127 0.000 1.031 74 K CA 0.613 56.759 56.287 -0.235 0.000 1.037 74 K CB 0.729 32.934 32.500 -0.493 0.000 0.824 74 K HN 0.321 nan 8.250 nan 0.000 0.516 75 G N 0.460 109.220 108.800 -0.065 0.000 2.179 75 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 75 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 75 G C -0.284 174.610 174.900 -0.010 0.000 0.990 75 G CA 0.029 45.117 45.100 -0.020 0.000 0.646 75 G HN 0.202 nan 8.290 nan 0.000 0.517 76 L N 1.847 123.049 121.223 -0.035 0.000 2.367 76 L HA 0.796 5.136 4.340 0.000 0.000 0.275 76 L C 0.554 177.443 176.870 0.033 0.000 1.129 76 L CA 0.036 54.868 54.840 -0.015 0.000 0.839 76 L CB 0.552 42.579 42.059 -0.053 0.000 1.133 76 L HN 0.267 nan 8.230 nan 0.000 0.453 77 M N 4.124 123.745 119.600 0.035 0.000 2.602 77 M HA 0.818 5.298 4.480 0.000 0.000 0.312 77 M C 0.090 176.327 176.300 -0.105 0.000 1.181 77 M CA -0.579 54.724 55.300 0.005 0.000 0.910 77 M CB 2.171 34.781 32.600 0.018 0.000 1.723 77 M HN 0.725 nan 8.290 nan 0.000 0.459 78 G N 0.577 109.239 108.800 -0.230 0.000 2.495 78 G HA2 0.825 4.785 3.960 0.000 0.000 0.294 78 G HA3 0.825 4.785 3.960 0.000 0.000 0.294 78 G C -2.468 172.215 174.900 -0.361 0.000 1.397 78 G CA -0.333 44.463 45.100 -0.507 0.000 0.790 78 G HN 1.000 nan 8.290 nan 0.000 0.486 79 A N -0.399 122.179 122.820 -0.403 0.000 2.599 79 A HA 0.734 5.055 4.320 0.000 0.000 0.294 79 A C -0.892 176.670 177.584 -0.037 0.000 1.055 79 A CA -0.581 51.438 52.037 -0.030 0.000 0.683 79 A CB 1.207 20.348 19.000 0.235 0.000 1.278 79 A HN 0.761 nan 8.150 nan 0.000 0.412 80 M N 1.543 121.204 119.600 0.102 0.000 2.157 80 M HA 0.536 5.016 4.480 0.000 0.000 0.354 80 M C -1.245 175.080 176.300 0.040 0.000 1.170 80 M CA -0.303 55.036 55.300 0.065 0.000 1.060 80 M CB 0.941 33.634 32.600 0.155 0.000 1.615 80 M HN 0.595 nan 8.290 nan 0.000 0.460 81 L N 2.293 123.525 121.223 0.015 0.000 2.333 81 L HA 0.516 4.857 4.340 0.000 0.000 0.263 81 L C -0.743 176.286 176.870 0.266 0.000 1.014 81 L CA -0.548 54.394 54.840 0.170 0.000 0.820 81 L CB 1.452 43.624 42.059 0.189 0.000 1.352 81 L HN 0.372 nan 8.230 nan 0.000 0.421 82 Y N 0.809 121.167 120.300 0.097 0.000 2.457 82 Y HA 0.085 4.635 4.550 0.000 0.000 0.341 82 Y C -0.358 175.558 175.900 0.027 0.000 1.240 82 Y CA 0.698 58.849 58.100 0.085 0.000 1.437 82 Y CB 0.399 38.921 38.460 0.104 0.000 1.328 82 Y HN 0.403 nan 8.280 nan 0.000 0.588 83 Y N 2.640 122.799 120.300 -0.235 0.000 2.634 83 Y HA 0.544 5.094 4.550 0.000 0.000 0.300 83 Y C -0.259 175.568 175.900 -0.122 0.000 0.977 83 Y CA -1.278 56.627 58.100 -0.325 0.000 1.134 83 Y CB -0.338 37.842 38.460 -0.467 0.000 1.161 83 Y HN 0.673 nan 8.280 nan 0.000 0.623 84 A N 0.829 123.650 122.820 0.001 0.000 2.531 84 A HA 0.388 4.709 4.320 0.000 0.000 0.236 84 A C 1.440 178.969 177.584 -0.092 0.000 1.062 84 A CA 1.566 53.588 52.037 -0.026 0.000 0.760 84 A CB -0.110 18.967 19.000 0.127 0.000 0.995 84 A HN 0.936 nan 8.150 nan 0.000 0.501 85 T N 0.361 114.806 114.554 -0.182 0.000 7.679 85 T HA -0.215 4.135 4.350 0.000 0.000 0.300 85 T C 0.540 174.914 174.700 -0.543 0.000 2.098 85 T CA 2.490 64.408 62.100 -0.303 0.000 3.313 85 T CB -1.585 67.145 68.868 -0.230 0.000 1.898 85 T HN 0.704 nan 8.240 nan 0.000 1.144 86 F N 0.261 119.881 119.950 -0.550 0.000 2.640 86 F HA 0.605 5.132 4.527 0.000 0.000 0.285 86 F C 1.430 176.849 175.800 -0.636 0.000 1.031 86 F CA 0.183 57.749 58.000 -0.723 0.000 1.240 86 F CB 0.160 38.310 39.000 -1.416 0.000 1.011 86 F HN 0.242 nan 8.300 nan 0.000 0.656 87 A N 1.106 123.664 122.820 -0.437 0.000 2.524 87 A HA 0.436 4.756 4.320 0.000 0.000 0.250 87 A C -0.103 177.213 177.584 -0.446 0.000 1.078 87 A CA 0.653 52.544 52.037 -0.244 0.000 0.761 87 A CB -0.426 18.464 19.000 -0.183 0.000 1.012 87 A HN 0.182 nan 8.150 nan 0.000 0.500 88 T N 3.163 117.475 114.554 -0.404 0.000 2.840 88 T HA 0.558 4.908 4.350 0.000 0.000 0.287 88 T C -1.236 173.266 174.700 -0.330 0.000 0.991 88 T CA -0.041 61.839 62.100 -0.367 0.000 0.964 88 T CB 0.485 69.272 68.868 -0.134 0.000 0.954 88 T HN 0.418 nan 8.240 nan 0.000 0.438 89 Y N 1.081 121.424 120.300 0.073 0.000 2.446 89 Y HA 0.733 5.283 4.550 0.000 0.000 0.338 89 Y C 0.556 176.495 175.900 0.066 0.000 1.055 89 Y CA -1.571 56.580 58.100 0.084 0.000 1.101 89 Y CB 0.951 39.465 38.460 0.090 0.000 1.221 89 Y HN 0.784 nan 8.280 nan 0.000 0.460 90 A N 1.080 124.041 122.820 0.235 0.000 2.280 90 A HA 0.285 4.605 4.320 0.000 0.000 0.268 90 A C 0.553 178.215 177.584 0.130 0.000 1.111 90 A CA -0.175 51.949 52.037 0.145 0.000 0.814 90 A CB 0.223 19.294 19.000 0.119 0.000 1.093 90 A HN 0.827 nan 8.150 nan 0.000 0.498 91 D N -0.639 119.816 120.400 0.092 0.000 2.259 91 D HA 0.095 4.735 4.640 0.000 0.000 0.216 91 D C -0.015 176.326 176.300 0.068 0.000 0.961 91 D CA 1.073 55.120 54.000 0.077 0.000 0.878 91 D CB 0.293 41.129 40.800 0.060 0.000 1.009 91 D HN 0.527 nan 8.370 nan 0.000 0.490 92 E N 0.402 120.641 120.200 0.064 0.000 2.288 92 E HA 0.394 4.744 4.350 0.000 0.000 0.268 92 E C -2.482 174.155 176.600 0.062 0.000 0.885 92 E CA -2.207 54.226 56.400 0.056 0.000 0.767 92 E CB 1.800 31.526 29.700 0.044 0.000 1.220 92 E HN -0.114 nan 8.360 nan 0.000 0.427 93 P HA -0.011 nan 4.420 nan 0.000 0.267 93 P C -0.212 177.118 177.300 0.051 0.000 1.200 93 P CA 0.040 63.178 63.100 0.064 0.000 0.772 93 P CB 0.524 32.260 31.700 0.059 0.000 0.855 94 K N 2.237 122.668 120.400 0.051 0.000 2.276 94 K HA 0.083 4.403 4.320 0.000 0.000 0.259 94 K C 0.479 177.093 176.600 0.023 0.000 1.001 94 K CA -0.528 55.782 56.287 0.038 0.000 0.927 94 K CB 0.174 32.698 32.500 0.039 0.000 0.969 94 K HN 0.447 nan 8.250 nan 0.000 0.490 95 K N 1.011 121.421 120.400 0.017 0.000 2.473 95 K HA -0.048 4.272 4.320 0.000 0.000 0.277 95 K C 0.923 177.520 176.600 -0.004 0.000 1.052 95 K CA 0.917 57.208 56.287 0.007 0.000 1.114 95 K CB -0.555 31.949 32.500 0.006 0.000 0.869 95 K HN 0.903 nan 8.250 nan 0.000 0.481 96 G N 2.308 111.102 108.800 -0.010 0.000 2.490 96 G HA2 -0.349 3.611 3.960 0.000 0.000 0.214 96 G HA3 -0.349 3.611 3.960 0.000 0.000 0.214 96 G C 0.358 175.231 174.900 -0.045 0.000 1.151 96 G CA 0.275 45.359 45.100 -0.027 0.000 0.684 96 G HN 1.085 nan 8.290 nan 0.000 0.518 97 T N 0.697 115.226 114.554 -0.041 0.000 2.802 97 T HA 0.525 4.875 4.350 0.000 0.000 0.305 97 T C 0.458 175.141 174.700 -0.028 0.000 1.053 97 T CA 1.098 63.159 62.100 -0.065 0.000 1.058 97 T CB 1.207 70.062 68.868 -0.022 0.000 0.988 97 T HN 1.007 nan 8.240 nan 0.000 0.539 98 T N 0.448 114.987 114.554 -0.026 0.000 2.925 98 T HA 0.647 4.997 4.350 0.000 0.000 0.285 98 T C 0.666 175.483 174.700 0.194 0.000 1.021 98 T CA -0.665 61.484 62.100 0.082 0.000 1.042 98 T CB 1.310 70.242 68.868 0.107 0.000 1.037 98 T HN 0.977 nan 8.240 nan 0.000 0.481 99 G N 0.645 109.531 108.800 0.145 0.000 2.467 99 G HA2 0.549 4.509 3.960 0.000 0.000 0.257 99 G HA3 0.549 4.509 3.960 0.000 0.000 0.257 99 G C -0.873 174.102 174.900 0.124 0.000 1.227 99 G CA -0.558 44.620 45.100 0.129 0.000 0.835 99 G HN 0.886 nan 8.290 nan 0.000 0.556 100 I N 1.244 121.857 120.570 0.071 0.000 2.582 100 I HA 0.295 4.465 4.170 0.000 0.000 0.292 100 I C -0.692 175.417 176.117 -0.013 0.000 1.066 100 I CA -1.167 60.126 61.300 -0.012 0.000 1.053 100 I CB 2.021 39.916 38.000 -0.175 0.000 1.241 100 I HN 0.425 nan 8.210 nan 0.000 0.421 101 N N 8.156 126.876 118.700 0.034 0.000 2.497 101 N HA 0.191 4.931 4.740 0.000 0.000 0.268 101 N C -2.017 173.446 175.510 -0.079 0.000 1.171 101 N CA -1.433 51.598 53.050 -0.031 0.000 0.948 101 N CB 1.671 40.162 38.487 0.008 0.000 1.069 101 N HN 0.378 nan 8.380 nan 0.000 0.460 102 P HA -0.117 nan 4.420 nan 0.000 0.220 102 P C 1.244 178.572 177.300 0.047 0.000 1.144 102 P CA 0.622 63.660 63.100 -0.104 0.000 0.800 102 P CB 0.421 31.877 31.700 -0.406 0.000 0.772 103 V N -2.243 117.630 119.914 -0.069 0.000 3.217 103 V HA -0.129 3.991 4.120 0.000 0.000 0.264 103 V C 1.176 177.211 176.094 -0.099 0.000 1.135 103 V CA 1.412 63.652 62.300 -0.099 0.000 1.142 103 V CB -0.988 30.686 31.823 -0.249 0.000 0.754 103 V HN 0.083 nan 8.190 nan 0.000 0.484 104 Y N -1.938 118.361 120.300 -0.002 0.000 2.467 104 Y HA 0.218 4.768 4.550 0.000 0.000 0.250 104 Y C 1.913 177.766 175.900 -0.078 0.000 1.155 104 Y CA -0.392 57.690 58.100 -0.030 0.000 1.249 104 Y CB -0.093 38.333 38.460 -0.058 0.000 1.146 104 Y HN 0.011 nan 8.280 nan 0.000 0.524 105 V N 0.019 119.954 119.914 0.036 0.000 2.252 105 V HA -0.330 3.790 4.120 0.000 0.000 0.249 105 V C 2.198 178.272 176.094 -0.034 0.000 1.056 105 V CA 1.657 63.885 62.300 -0.120 0.000 1.022 105 V CB -0.470 31.099 31.823 -0.423 0.000 0.641 105 V HN 0.263 nan 8.190 nan 0.000 0.445 106 I N 0.189 120.807 120.570 0.080 0.000 2.163 106 I HA -0.192 3.978 4.170 0.000 0.000 0.243 106 I C 2.625 178.705 176.117 -0.062 0.000 1.085 106 I CA 1.755 63.115 61.300 0.100 0.000 1.347 106 I CB -1.569 36.515 38.000 0.140 0.000 1.044 106 I HN 0.292 nan 8.210 nan 0.000 0.408 107 S N 0.475 116.161 115.700 -0.023 0.000 2.359 107 S HA -0.203 4.267 4.470 0.000 0.000 0.224 107 S C 1.895 176.374 174.600 -0.201 0.000 1.035 107 S CA 1.124 59.268 58.200 -0.092 0.000 1.018 107 S CB -0.213 63.103 63.200 0.193 0.000 0.876 107 S HN 0.461 nan 8.310 nan 0.000 0.448 108 Q N 0.574 120.310 119.800 -0.107 0.000 2.050 108 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 108 Q C 2.484 178.381 176.000 -0.172 0.000 0.980 108 Q CA 1.091 56.809 55.803 -0.142 0.000 0.840 108 Q CB -0.856 27.758 28.738 -0.207 0.000 0.898 108 Q HN 0.439 nan 8.270 nan 0.000 0.424 109 V N 0.856 120.657 119.914 -0.189 0.000 2.307 109 V HA -0.219 3.901 4.120 0.000 0.000 0.245 109 V C 2.319 178.282 176.094 -0.219 0.000 1.045 109 V CA 1.156 63.322 62.300 -0.223 0.000 1.024 109 V CB -0.488 31.148 31.823 -0.311 0.000 0.651 109 V HN 0.199 nan 8.190 nan 0.000 0.449 110 L N 1.061 122.094 121.223 -0.316 0.000 2.093 110 L HA -0.008 4.333 4.340 0.000 0.000 0.208 110 L C 2.437 179.073 176.870 -0.389 0.000 1.085 110 L CA 2.185 56.756 54.840 -0.448 0.000 0.755 110 L CB -1.487 40.094 42.059 -0.796 0.000 0.904 110 L HN 0.356 nan 8.230 nan 0.000 0.435 111 G N -1.488 107.067 108.800 -0.409 0.000 2.484 111 G HA2 -0.181 3.780 3.960 0.000 0.000 0.218 111 G HA3 -0.181 3.780 3.960 0.000 0.000 0.218 111 G C 1.289 176.282 174.900 0.155 0.000 1.130 111 G CA 0.499 45.661 45.100 0.104 0.000 0.784 111 G HN 0.440 nan 8.290 nan 0.000 0.543 112 N N -1.205 117.555 118.700 0.100 0.000 2.118 112 N HA 0.109 4.849 4.740 0.000 0.000 0.226 112 N C -0.448 175.194 175.510 0.219 0.000 1.305 112 N CA -0.086 53.028 53.050 0.105 0.000 0.890 112 N CB 1.139 39.624 38.487 -0.004 0.000 1.118 112 N HN 0.144 nan 8.380 nan 0.000 0.511 113 C N 0.062 119.451 119.300 0.149 0.000 2.562 113 C HA 0.550 5.010 4.460 0.000 0.000 0.332 113 C C 1.959 176.931 174.990 -0.029 0.000 1.201 113 C CA -0.603 58.442 59.018 0.045 0.000 1.803 113 C CB 2.127 29.797 27.740 -0.118 0.000 2.328 113 C HN -0.033 nan 8.230 nan 0.000 0.500 114 V N 0.682 120.560 119.914 -0.061 0.000 2.854 114 V HA 0.098 4.218 4.120 0.000 0.000 0.236 114 V C 1.225 177.258 176.094 -0.101 0.000 1.157 114 V CA 1.231 63.450 62.300 -0.135 0.000 1.187 114 V CB -0.175 31.572 31.823 -0.125 0.000 0.949 114 V HN 0.995 nan 8.190 nan 0.000 0.488 115 T N -1.427 113.080 114.554 -0.078 0.000 2.923 115 T HA 0.407 4.757 4.350 0.000 0.000 0.281 115 T C 1.152 175.799 174.700 -0.088 0.000 0.995 115 T CA 0.281 62.341 62.100 -0.067 0.000 0.985 115 T CB 1.670 70.510 68.868 -0.046 0.000 1.114 115 T HN 0.161 nan 8.240 nan 0.000 0.548 116 V N -1.187 118.689 119.914 -0.064 0.000 2.427 116 V HA -0.086 4.034 4.120 0.000 0.000 0.248 116 V C 1.963 178.008 176.094 -0.082 0.000 1.051 116 V CA 1.714 63.972 62.300 -0.070 0.000 1.048 116 V CB -1.070 30.741 31.823 -0.020 0.000 0.666 116 V HN 0.842 nan 8.190 nan 0.000 0.456 117 D N 0.725 121.090 120.400 -0.058 0.000 2.117 117 D HA -0.182 4.458 4.640 0.000 0.000 0.197 117 D C 1.872 178.133 176.300 -0.065 0.000 0.987 117 D CA 1.874 55.843 54.000 -0.051 0.000 0.829 117 D CB -0.153 40.627 40.800 -0.033 0.000 0.961 117 D HN 0.486 nan 8.370 nan 0.000 0.460 118 D N 0.613 120.969 120.400 -0.073 0.000 2.123 118 D HA -0.122 4.518 4.640 0.000 0.000 0.196 118 D C 2.362 178.593 176.300 -0.115 0.000 0.992 118 D CA 0.437 54.393 54.000 -0.073 0.000 0.833 118 D CB -0.380 40.383 40.800 -0.061 0.000 0.954 118 D HN 0.076 nan 8.370 nan 0.000 0.455 119 V N 1.268 121.064 119.914 -0.197 0.000 2.233 119 V HA -0.255 3.865 4.120 0.000 0.000 0.247 119 V C 2.584 178.562 176.094 -0.192 0.000 1.050 119 V CA 1.356 63.467 62.300 -0.315 0.000 1.010 119 V CB -0.492 30.985 31.823 -0.576 0.000 0.637 119 V HN 0.177 nan 8.190 nan 0.000 0.444 120 I N -0.236 120.257 120.570 -0.127 0.000 2.151 120 I HA -0.315 3.855 4.170 0.000 0.000 0.243 120 I C 2.592 178.682 176.117 -0.045 0.000 1.080 120 I CA 2.072 63.334 61.300 -0.063 0.000 1.339 120 I CB -0.387 37.589 38.000 -0.040 0.000 1.039 120 I HN 0.366 nan 8.210 nan 0.000 0.409 121 E N 1.011 121.182 120.200 -0.048 0.000 2.038 121 E HA -0.247 4.103 4.350 0.000 0.000 0.195 121 E C 2.228 178.810 176.600 -0.030 0.000 1.000 121 E CA 1.349 57.727 56.400 -0.036 0.000 0.803 121 E CB 0.058 29.736 29.700 -0.036 0.000 0.750 121 E HN 0.154 nan 8.360 nan 0.000 0.448 122 K N 0.011 120.394 120.400 -0.028 0.000 2.113 122 K HA -0.173 4.147 4.320 0.000 0.000 0.208 122 K C 1.883 178.542 176.600 0.098 0.000 1.047 122 K CA 0.768 57.069 56.287 0.022 0.000 0.928 122 K CB -0.239 32.272 32.500 0.018 0.000 0.716 122 K HN 0.172 nan 8.250 nan 0.000 0.446 123 L N 1.011 122.276 121.223 0.072 0.000 2.465 123 L HA -0.087 4.253 4.340 0.000 0.000 0.224 123 L C 2.276 179.198 176.870 0.085 0.000 1.145 123 L CA 1.552 56.471 54.840 0.133 0.000 0.834 123 L CB -1.115 40.974 42.059 0.050 0.000 0.944 123 L HN 0.278 nan 8.230 nan 0.000 0.451 124 T N -4.629 109.932 114.554 0.012 0.000 3.007 124 T HA -0.096 4.254 4.350 0.000 0.000 0.270 124 T C 1.638 176.297 174.700 -0.070 0.000 1.107 124 T CA 1.047 63.137 62.100 -0.017 0.000 1.118 124 T CB -0.416 68.436 68.868 -0.026 0.000 0.889 124 T HN 0.396 nan 8.240 nan 0.000 0.506 125 S N -0.764 114.832 115.700 -0.174 0.000 2.577 125 S HA 0.331 4.801 4.470 0.000 0.000 0.219 125 S C -0.390 173.900 174.600 -0.517 0.000 0.962 125 S CA -0.900 57.092 58.200 -0.346 0.000 0.921 125 S CB -0.462 62.454 63.200 -0.474 0.000 0.789 125 S HN 0.535 nan 8.310 nan 0.000 0.497 126 Y N 0.684 120.979 120.300 -0.009 0.000 2.562 126 Y HA 0.663 5.213 4.550 0.000 0.000 0.343 126 Y C 0.162 176.073 175.900 0.018 0.000 1.025 126 Y CA -1.096 57.003 58.100 -0.002 0.000 1.082 126 Y CB 1.953 40.404 38.460 -0.015 0.000 1.264 126 Y HN -0.091 nan 8.280 nan 0.000 0.478 127 T N 3.085 117.771 114.554 0.220 0.000 2.881 127 T HA 0.422 4.772 4.350 0.000 0.000 0.291 127 T C -0.946 173.838 174.700 0.141 0.000 0.990 127 T CA -0.644 61.548 62.100 0.153 0.000 0.976 127 T CB 0.525 69.462 68.868 0.115 0.000 0.970 127 T HN 0.263 nan 8.240 nan 0.000 0.438 128 L N 4.385 125.697 121.223 0.148 0.000 2.410 128 L HA 0.396 4.736 4.340 0.000 0.000 0.273 128 L C -0.086 176.851 176.870 0.112 0.000 1.144 128 L CA 0.256 55.156 54.840 0.100 0.000 0.863 128 L CB 0.107 42.264 42.059 0.163 0.000 1.140 128 L HN 0.434 nan 8.230 nan 0.000 0.463 129 L N 2.770 124.002 121.223 0.016 0.000 2.322 129 L HA 0.418 4.758 4.340 0.000 0.000 0.269 129 L C 0.780 177.650 176.870 0.001 0.000 1.012 129 L CA -0.700 54.175 54.840 0.060 0.000 0.815 129 L CB 0.964 43.056 42.059 0.056 0.000 1.295 129 L HN 0.512 nan 8.230 nan 0.000 0.438 130 N N 1.890 120.663 118.700 0.122 0.000 3.193 130 N HA -0.019 4.721 4.740 0.000 0.000 0.312 130 N C -0.587 174.971 175.510 0.080 0.000 1.261 130 N CA 0.080 53.222 53.050 0.153 0.000 1.208 130 N CB 0.233 38.840 38.487 0.201 0.000 1.471 130 N HN 0.545 nan 8.380 nan 0.000 0.548 131 E N 0.687 120.896 120.200 0.016 0.000 2.156 131 E HA 0.404 4.754 4.350 0.000 0.000 0.279 131 E C -0.563 176.039 176.600 0.003 0.000 0.965 131 E CA -0.676 55.734 56.400 0.018 0.000 0.789 131 E CB 1.242 30.947 29.700 0.009 0.000 1.098 131 E HN 0.342 nan 8.360 nan 0.000 0.397 132 A N 4.359 127.196 122.820 0.027 0.000 2.267 132 A HA 0.364 4.684 4.320 0.000 0.000 0.271 132 A C -0.221 177.339 177.584 -0.040 0.000 1.131 132 A CA -0.455 51.590 52.037 0.014 0.000 0.818 132 A CB 0.409 19.444 19.000 0.057 0.000 1.118 132 A HN 0.874 nan 8.150 nan 0.000 0.501 133 N N -1.353 117.300 118.700 -0.079 0.000 2.329 133 N HA 0.286 5.026 4.740 0.000 0.000 0.282 133 N C -0.021 175.439 175.510 -0.084 0.000 1.198 133 N CA -0.192 52.801 53.050 -0.095 0.000 0.790 133 N CB 1.467 39.863 38.487 -0.152 0.000 1.579 133 N HN 0.628 nan 8.380 nan 0.000 0.475 134 I N -1.726 118.812 120.570 -0.053 0.000 3.176 134 I HA -0.004 4.166 4.170 0.000 0.000 0.275 134 I C 0.998 177.092 176.117 -0.039 0.000 1.298 134 I CA 0.494 61.775 61.300 -0.031 0.000 1.445 134 I CB -0.150 37.843 38.000 -0.012 0.000 1.075 134 I HN 0.384 nan 8.210 nan 0.000 0.482 135 I N 0.570 121.099 120.570 -0.067 0.000 2.296 135 I HA -0.067 4.104 4.170 0.000 0.000 0.242 135 I C 2.116 178.188 176.117 -0.074 0.000 1.087 135 I CA 1.237 62.503 61.300 -0.056 0.000 1.393 135 I CB -0.806 37.160 38.000 -0.057 0.000 1.093 135 I HN 0.312 nan 8.210 nan 0.000 0.421 136 L N 0.095 121.201 121.223 -0.195 0.000 2.408 136 L HA 0.292 4.632 4.340 0.000 0.000 0.215 136 L C 1.737 178.438 176.870 -0.282 0.000 1.081 136 L CA 1.181 55.815 54.840 -0.342 0.000 0.840 136 L CB -1.038 40.546 42.059 -0.792 0.000 1.002 136 L HN 0.484 nan 8.230 nan 0.000 0.468 137 G N -0.274 108.418 108.800 -0.180 0.000 2.175 137 G HA2 -0.279 3.681 3.960 0.000 0.000 0.244 137 G HA3 -0.279 3.681 3.960 0.000 0.000 0.244 137 G C 0.295 175.278 174.900 0.138 0.000 0.982 137 G CA 0.399 45.516 45.100 0.028 0.000 0.641 137 G HN 0.345 nan 8.290 nan 0.000 0.527 138 F N -2.227 117.761 119.950 0.063 0.000 2.745 138 F HA 0.855 5.382 4.527 0.000 0.000 0.316 138 F C -0.184 175.653 175.800 0.062 0.000 1.155 138 F CA -1.674 56.365 58.000 0.065 0.000 0.937 138 F CB 0.898 39.946 39.000 0.080 0.000 1.361 138 F HN 0.671 nan 8.300 nan 0.000 0.472 139 A N 2.678 125.675 122.820 0.294 0.000 2.310 139 A HA 0.633 4.953 4.320 0.000 0.000 0.300 139 A C -2.561 175.258 177.584 0.392 0.000 1.269 139 A CA -1.668 50.479 52.037 0.182 0.000 0.909 139 A CB -0.720 18.361 19.000 0.135 0.000 1.144 139 A HN 0.502 nan 8.150 nan 0.000 0.540 140 P HA 0.169 nan 4.420 nan 0.000 0.268 140 P C -2.819 174.563 177.300 0.136 0.000 1.205 140 P CA -1.148 62.104 63.100 0.254 0.000 0.771 140 P CB 0.103 31.868 31.700 0.109 0.000 0.858 141 P HA 0.232 nan 4.420 nan 0.000 0.281 141 P C -0.937 176.232 177.300 -0.218 0.000 1.286 141 P CA 0.130 63.133 63.100 -0.161 0.000 0.772 141 P CB 0.470 31.994 31.700 -0.292 0.000 0.862 142 L N 4.234 125.498 121.223 0.068 0.000 2.393 142 L HA 0.534 4.874 4.340 0.000 0.000 0.260 142 L C 0.417 177.233 176.870 -0.091 0.000 1.002 142 L CA -0.998 53.811 54.840 -0.052 0.000 0.818 142 L CB 1.713 43.691 42.059 -0.134 0.000 1.369 142 L HN 0.580 nan 8.230 nan 0.000 0.412 143 H N -0.858 117.953 119.070 -0.431 0.000 2.834 143 H HA 0.783 5.339 4.556 0.000 0.000 0.369 143 H C -1.602 173.275 175.328 -0.752 0.000 1.174 143 H CA -0.900 54.794 56.048 -0.590 0.000 1.165 143 H CB 1.848 31.163 29.762 -0.745 0.000 1.820 143 H HN 0.385 nan 8.280 nan 0.000 0.558 144 Y N -0.232 120.028 120.300 -0.068 0.000 2.536 144 Y HA 0.477 5.027 4.550 0.000 0.000 0.347 144 Y C 0.173 175.835 175.900 -0.397 0.000 1.000 144 Y CA -0.929 57.031 58.100 -0.234 0.000 1.051 144 Y CB 2.701 41.100 38.460 -0.101 0.000 1.259 144 Y HN 0.822 nan 8.280 nan 0.000 0.468 145 T N 1.803 116.056 114.554 -0.502 0.000 2.912 145 T HA 0.783 5.134 4.350 0.000 0.000 0.299 145 T C -1.814 172.372 174.700 -0.856 0.000 1.052 145 T CA -0.570 61.247 62.100 -0.472 0.000 0.996 145 T CB 0.450 69.136 68.868 -0.304 0.000 1.070 145 T HN 0.380 nan 8.240 nan 0.000 0.465 146 F N 1.420 121.256 119.950 -0.190 0.000 2.591 146 F HA 0.647 5.174 4.527 0.000 0.000 0.309 146 F C 0.156 175.838 175.800 -0.198 0.000 1.098 146 F CA -0.665 57.203 58.000 -0.220 0.000 0.937 146 F CB 2.954 41.872 39.000 -0.136 0.000 1.250 146 F HN 0.470 nan 8.300 nan 0.000 0.447 147 T N 1.514 116.055 114.554 -0.022 0.000 3.011 147 T HA 0.255 4.605 4.350 0.000 0.000 0.303 147 T C -1.009 173.697 174.700 0.010 0.000 0.997 147 T CA -0.786 61.306 62.100 -0.014 0.000 1.007 147 T CB 1.587 70.443 68.868 -0.020 0.000 1.017 147 T HN 0.329 nan 8.240 nan 0.000 0.443 148 D N 1.366 121.773 120.400 0.011 0.000 2.354 148 D HA 0.313 4.953 4.640 0.000 0.000 0.238 148 D C 1.404 177.708 176.300 0.007 0.000 1.250 148 D CA -0.159 53.840 54.000 -0.000 0.000 0.911 148 D CB 0.801 41.598 40.800 -0.005 0.000 1.163 148 D HN 0.576 nan 8.370 nan 0.000 0.456 149 A N 0.580 123.398 122.820 -0.004 0.000 1.930 149 A HA -0.162 4.158 4.320 0.000 0.000 0.217 149 A C 2.035 179.623 177.584 0.006 0.000 1.175 149 A CA 2.024 54.062 52.037 0.003 0.000 0.627 149 A CB -0.637 18.357 19.000 -0.009 0.000 0.815 149 A HN 0.534 nan 8.150 nan 0.000 0.443 150 S N -1.685 114.015 115.700 0.000 0.000 2.447 150 S HA 0.258 4.728 4.470 0.000 0.000 0.233 150 S C 1.555 176.160 174.600 0.008 0.000 1.006 150 S CA 1.446 59.647 58.200 0.002 0.000 0.957 150 S CB -0.445 62.754 63.200 -0.002 0.000 0.773 150 S HN 1.964 nan 8.310 nan 0.000 0.507 151 G N 0.181 108.989 108.800 0.013 0.000 2.179 151 G HA2 -0.215 3.746 3.960 0.000 0.000 0.220 151 G HA3 -0.215 3.746 3.960 0.000 0.000 0.220 151 G C -0.222 174.688 174.900 0.016 0.000 0.990 151 G CA 0.093 45.204 45.100 0.019 0.000 0.646 151 G HN 0.599 nan 8.290 nan 0.000 0.517 152 E N 0.948 121.153 120.200 0.009 0.000 2.338 152 E HA 0.535 4.885 4.350 0.000 0.000 0.272 152 E C -0.374 176.230 176.600 0.008 0.000 1.029 152 E CA 0.103 56.507 56.400 0.006 0.000 0.872 152 E CB 0.707 30.408 29.700 0.002 0.000 1.015 152 E HN 0.183 nan 8.360 nan 0.000 0.417 153 S N 3.177 118.878 115.700 0.002 0.000 2.536 153 S HA 0.598 5.068 4.470 0.000 0.000 0.298 153 S C -0.355 174.232 174.600 -0.023 0.000 1.083 153 S CA -0.722 57.474 58.200 -0.007 0.000 0.995 153 S CB 0.923 64.115 63.200 -0.013 0.000 1.058 153 S HN 0.513 nan 8.310 nan 0.000 0.488 154 I N -1.145 119.421 120.570 -0.007 0.000 3.174 154 I HA 0.895 5.065 4.170 0.000 0.000 0.313 154 I C -1.416 174.689 176.117 -0.020 0.000 1.155 154 I CA -1.174 60.121 61.300 -0.008 0.000 0.977 154 I CB 1.970 40.000 38.000 0.050 0.000 1.248 154 I HN 0.314 nan 8.210 nan 0.000 0.453 155 V N 3.557 123.463 119.914 -0.014 0.000 2.623 155 V HA 0.514 4.634 4.120 0.000 0.000 0.304 155 V C -0.592 175.581 176.094 0.131 0.000 1.054 155 V CA -0.281 62.016 62.300 -0.006 0.000 0.882 155 V CB 1.972 33.727 31.823 -0.114 0.000 1.002 155 V HN 0.533 nan 8.190 nan 0.000 0.424 156 I N 4.119 124.796 120.570 0.180 0.000 2.389 156 I HA 0.487 4.657 4.170 0.000 0.000 0.288 156 I C -0.237 176.040 176.117 0.265 0.000 0.999 156 I CA -0.198 61.247 61.300 0.241 0.000 1.129 156 I CB 1.851 40.037 38.000 0.310 0.000 1.288 156 I HN 0.583 nan 8.210 nan 0.000 0.444 157 E N 7.848 128.188 120.200 0.233 0.000 2.185 157 E HA 0.310 4.660 4.350 0.000 0.000 0.261 157 E C -2.392 174.403 176.600 0.326 0.000 0.879 157 E CA -1.877 54.653 56.400 0.217 0.000 0.756 157 E CB 1.748 31.549 29.700 0.169 0.000 1.152 157 E HN 0.237 nan 8.360 nan 0.000 0.416 158 P HA 0.061 nan 4.420 nan 0.000 0.256 158 P C -0.797 176.682 177.300 0.298 0.000 1.688 158 P CA -0.092 63.218 63.100 0.351 0.000 1.162 158 P CB 0.375 32.341 31.700 0.442 0.000 1.870 159 D N 1.754 122.319 120.400 0.275 0.000 2.411 159 D HA 0.076 4.716 4.640 0.000 0.000 0.251 159 D C 1.441 177.810 176.300 0.115 0.000 1.201 159 D CA -0.460 53.680 54.000 0.233 0.000 0.996 159 D CB 1.307 42.260 40.800 0.254 0.000 1.101 159 D HN 0.111 nan 8.370 nan 0.000 0.504 160 K N -0.193 120.248 120.400 0.070 0.000 2.103 160 K HA -0.119 4.201 4.320 0.000 0.000 0.207 160 K C 1.418 178.045 176.600 0.043 0.000 1.048 160 K CA 1.327 57.625 56.287 0.018 0.000 0.930 160 K CB -0.155 32.333 32.500 -0.020 0.000 0.716 160 K HN 0.530 nan 8.250 nan 0.000 0.444 161 T N -2.182 112.413 114.554 0.069 0.000 3.169 161 T HA 0.300 4.651 4.350 0.000 0.000 0.250 161 T C 0.666 175.413 174.700 0.078 0.000 1.111 161 T CA 0.242 62.382 62.100 0.067 0.000 1.010 161 T CB 0.266 69.177 68.868 0.072 0.000 0.984 161 T HN 0.384 nan 8.240 nan 0.000 0.537 162 G N 1.143 110.001 108.800 0.095 0.000 2.423 162 G HA2 0.082 4.042 3.960 0.000 0.000 0.684 162 G HA3 0.082 4.042 3.960 0.000 0.000 0.684 162 G C -0.917 174.062 174.900 0.131 0.000 1.309 162 G CA -0.912 44.251 45.100 0.105 0.000 0.950 162 G HN 0.267 nan 8.290 nan 0.000 0.587 163 I N 1.320 121.970 120.570 0.134 0.000 2.741 163 I HA 0.151 4.321 4.170 0.000 0.000 0.288 163 I C 1.109 177.291 176.117 0.108 0.000 1.192 163 I CA 0.866 62.254 61.300 0.147 0.000 1.426 163 I CB 0.111 38.188 38.000 0.129 0.000 1.367 163 I HN 0.472 nan 8.210 nan 0.000 0.563 164 T N 7.668 122.293 114.554 0.118 0.000 2.794 164 T HA 0.522 4.872 4.350 0.000 0.000 0.280 164 T C 0.166 174.826 174.700 -0.067 0.000 0.987 164 T CA -0.481 61.633 62.100 0.025 0.000 0.993 164 T CB 1.466 70.379 68.868 0.074 0.000 0.939 164 T HN 0.161 nan 8.240 nan 0.000 0.449 165 I N 3.748 124.210 120.570 -0.181 0.000 2.377 165 I HA 0.321 4.491 4.170 0.000 0.000 0.293 165 I C 0.034 175.924 176.117 -0.377 0.000 0.987 165 I CA -0.745 60.459 61.300 -0.159 0.000 1.185 165 I CB 1.391 39.354 38.000 -0.062 0.000 1.341 165 I HN 0.595 nan 8.210 nan 0.000 0.455 166 H N 6.084 125.159 119.070 0.009 0.000 2.587 166 H HA 0.437 4.993 4.556 0.000 0.000 0.325 166 H C -0.249 175.029 175.328 -0.083 0.000 1.012 166 H CA -0.537 55.486 56.048 -0.042 0.000 1.213 166 H CB 1.773 31.434 29.762 -0.168 0.000 1.431 166 H HN 0.380 nan 8.280 nan 0.000 0.492 167 R N 2.254 122.782 120.500 0.046 0.000 2.486 167 R HA 0.135 4.475 4.340 0.000 0.000 0.286 167 R C 0.133 176.441 176.300 0.014 0.000 0.999 167 R CA -0.916 55.195 56.100 0.017 0.000 0.993 167 R CB 1.459 31.769 30.300 0.016 0.000 1.084 167 R HN 0.682 nan 8.270 nan 0.000 0.487 168 K N -0.198 120.201 120.400 -0.001 0.000 4.789 168 K HA -0.228 4.092 4.320 0.000 0.000 0.290 168 K C -0.238 176.366 176.600 0.007 0.000 0.798 168 K CA 0.978 57.266 56.287 0.002 0.000 0.860 168 K CB -1.636 30.873 32.500 0.015 0.000 1.852 168 K HN 0.803 nan 8.250 nan 0.000 0.413 169 T N -1.124 113.403 114.554 -0.044 0.000 2.867 169 T HA 0.465 4.815 4.350 0.000 0.000 0.286 169 T C 1.612 176.350 174.700 0.062 0.000 1.022 169 T CA -0.401 61.676 62.100 -0.039 0.000 0.933 169 T CB 0.668 69.281 68.868 -0.424 0.000 1.280 169 T HN 0.595 nan 8.240 nan 0.000 0.566 170 I N -2.287 118.393 120.570 0.184 0.000 3.444 170 I HA 0.406 4.576 4.170 0.000 0.000 0.287 170 I C 1.415 177.565 176.117 0.056 0.000 1.302 170 I CA 0.136 61.505 61.300 0.115 0.000 1.368 170 I CB -1.098 36.980 38.000 0.131 0.000 1.048 170 I HN 1.014 nan 8.210 nan 0.000 0.487 171 G N 1.247 110.077 108.800 0.049 0.000 2.182 171 G HA2 -0.170 3.790 3.960 0.000 0.000 0.248 171 G HA3 -0.170 3.790 3.960 0.000 0.000 0.248 171 G C -0.153 174.753 174.900 0.010 0.000 1.042 171 G CA 0.134 45.253 45.100 0.032 0.000 0.775 171 G HN 0.378 nan 8.290 nan 0.000 0.501 172 V N 0.790 120.698 119.914 -0.011 0.000 2.876 172 V HA 0.922 5.042 4.120 0.000 0.000 0.312 172 V C 0.167 176.201 176.094 -0.100 0.000 1.085 172 V CA -0.695 61.487 62.300 -0.197 0.000 0.945 172 V CB 2.252 33.743 31.823 -0.554 0.000 1.017 172 V HN 0.519 nan 8.190 nan 0.000 0.428 173 M N 3.391 122.905 119.600 -0.143 0.000 2.346 173 M HA 0.369 4.849 4.480 0.000 0.000 0.287 173 M C -0.415 175.887 176.300 0.004 0.000 1.100 173 M CA -0.057 55.262 55.300 0.031 0.000 0.950 173 M CB 2.243 34.833 32.600 -0.018 0.000 1.815 173 M HN 0.994 nan 8.290 nan 0.000 0.497 174 T N 1.758 116.379 114.554 0.112 0.000 1.654 174 T HA 0.591 4.942 4.350 0.000 0.000 0.183 174 T C 0.138 175.024 174.700 0.311 0.000 0.710 174 T CA -0.086 62.100 62.100 0.144 0.000 1.182 174 T CB 0.694 69.636 68.868 0.125 0.000 3.311 174 T HN 0.696 nan 8.240 nan 0.000 0.424 175 N N 0.069 118.939 118.700 0.284 0.000 3.178 175 N HA 0.593 5.333 4.740 0.000 0.000 0.352 175 N C -0.869 174.807 175.510 0.277 0.000 1.423 175 N CA -0.869 52.348 53.050 0.278 0.000 0.698 175 N CB 0.745 39.370 38.487 0.231 0.000 1.400 175 N HN 0.514 nan 8.380 nan 0.000 0.586 176 S N 1.669 117.494 115.700 0.209 0.000 2.576 176 S HA 0.170 4.640 4.470 0.000 0.000 0.272 176 S C -2.015 172.630 174.600 0.076 0.000 1.352 176 S CA -0.689 57.580 58.200 0.115 0.000 1.021 176 S CB 0.435 63.670 63.200 0.059 0.000 0.887 176 S HN 0.368 nan 8.310 nan 0.000 0.542 177 P HA 0.261 nan 4.420 nan 0.000 0.343 177 P C 0.308 177.413 177.300 -0.325 0.000 1.358 177 P CA -0.407 62.219 63.100 -0.790 0.000 0.802 177 P CB -0.153 30.935 31.700 -1.020 0.000 1.886 178 G N -1.946 106.612 108.800 -0.403 0.000 2.544 178 G HA2 -0.039 3.921 3.960 0.000 0.000 0.242 178 G HA3 -0.039 3.921 3.960 0.000 0.000 0.242 178 G C 0.433 175.405 174.900 0.118 0.000 1.247 178 G CA -0.175 44.954 45.100 0.048 0.000 0.840 178 G HN 0.451 nan 8.290 nan 0.000 0.578 179 Y N 0.496 120.779 120.300 -0.028 0.000 2.114 179 Y HA -0.273 4.277 4.550 0.000 0.000 0.282 179 Y C 2.693 178.455 175.900 -0.229 0.000 1.165 179 Y CA 2.759 60.736 58.100 -0.205 0.000 1.148 179 Y CB -0.107 38.040 38.460 -0.521 0.000 0.972 179 Y HN 0.714 nan 8.280 nan 0.000 0.504 180 E N -0.697 119.319 120.200 -0.307 0.000 2.118 180 E HA -0.297 4.054 4.350 0.000 0.000 0.195 180 E C 2.032 178.507 176.600 -0.209 0.000 0.992 180 E CA 1.796 58.072 56.400 -0.207 0.000 0.804 180 E CB -0.731 29.013 29.700 0.074 0.000 0.741 180 E HN 0.659 nan 8.360 nan 0.000 0.458 181 W N 0.705 121.832 121.300 -0.288 0.000 2.335 181 W HA -0.248 4.412 4.660 0.000 0.000 0.311 181 W C 2.233 178.474 176.519 -0.464 0.000 1.213 181 W CA 2.194 59.341 57.345 -0.330 0.000 1.274 181 W CB -0.254 28.999 29.460 -0.345 0.000 1.148 181 W HN 0.237 nan 8.180 nan 0.000 0.498 182 H N -0.542 118.383 119.070 -0.242 0.000 2.321 182 H HA -0.213 4.343 4.556 0.000 0.000 0.300 182 H C 2.099 176.939 175.328 -0.814 0.000 1.087 182 H CA 2.108 57.737 56.048 -0.697 0.000 1.319 182 H CB -0.888 27.950 29.762 -1.540 0.000 1.379 182 H HN 0.378 nan 8.280 nan 0.000 0.501 183 Q N 0.296 119.687 119.800 -0.682 0.000 2.124 183 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 183 Q C 1.911 177.725 176.000 -0.310 0.000 0.977 183 Q CA 1.776 57.298 55.803 -0.467 0.000 0.850 183 Q CB 0.184 28.595 28.738 -0.544 0.000 0.901 183 Q HN 0.307 nan 8.270 nan 0.000 0.429 184 T N 0.585 114.913 114.554 -0.377 0.000 2.821 184 T HA -0.122 4.228 4.350 0.000 0.000 0.267 184 T C 1.473 175.954 174.700 -0.365 0.000 1.046 184 T CA 1.183 63.084 62.100 -0.331 0.000 1.139 184 T CB -0.333 68.313 68.868 -0.370 0.000 0.871 184 T HN 0.437 nan 8.240 nan 0.000 0.454 185 N N 0.743 119.101 118.700 -0.571 0.000 2.149 185 N HA -0.086 4.655 4.740 0.000 0.000 0.188 185 N C 1.834 177.306 175.510 -0.063 0.000 1.019 185 N CA 0.762 53.539 53.050 -0.456 0.000 0.857 185 N CB -0.188 37.886 38.487 -0.689 0.000 0.997 185 N HN 0.336 nan 8.380 nan 0.000 0.426 186 L N 0.955 122.171 121.223 -0.012 0.000 2.064 186 L HA -0.244 4.096 4.340 0.000 0.000 0.216 186 L C 2.524 179.541 176.870 0.246 0.000 1.077 186 L CA 1.477 56.439 54.840 0.204 0.000 0.766 186 L CB -0.480 41.654 42.059 0.125 0.000 0.890 186 L HN 0.192 nan 8.230 nan 0.000 0.435 187 R N -0.214 120.338 120.500 0.086 0.000 2.139 187 R HA -0.199 4.142 4.340 0.000 0.000 0.243 187 R C 2.284 178.604 176.300 0.033 0.000 1.145 187 R CA 1.390 57.522 56.100 0.053 0.000 0.976 187 R CB -0.557 29.729 30.300 -0.023 0.000 0.866 187 R HN 0.430 nan 8.270 nan 0.000 0.449 188 A N -0.369 122.457 122.820 0.010 0.000 2.119 188 A HA -0.092 4.228 4.320 0.000 0.000 0.217 188 A C 0.769 178.149 177.584 -0.340 0.000 1.153 188 A CA 0.858 52.793 52.037 -0.170 0.000 0.692 188 A CB -0.072 18.796 19.000 -0.220 0.000 0.799 188 A HN 0.352 nan 8.150 nan 0.000 0.458 189 Y N -0.672 119.584 120.300 -0.073 0.000 2.612 189 Y HA 0.225 4.775 4.550 0.000 0.000 0.250 189 Y C 1.605 177.379 175.900 -0.210 0.000 1.175 189 Y CA -0.519 57.455 58.100 -0.211 0.000 1.205 189 Y CB -0.329 37.903 38.460 -0.381 0.000 1.201 189 Y HN 0.424 nan 8.280 nan 0.000 0.532 190 I N -2.553 118.096 120.570 0.132 0.000 2.657 190 I HA -0.083 4.087 4.170 0.000 0.000 0.261 190 I C 1.963 178.159 176.117 0.130 0.000 1.212 190 I CA 1.782 63.216 61.300 0.224 0.000 1.453 190 I CB -0.320 37.787 38.000 0.178 0.000 1.092 190 I HN 0.186 nan 8.210 nan 0.000 0.452 191 G N 1.156 109.963 108.800 0.013 0.000 2.920 191 G HA2 0.116 4.076 3.960 0.000 0.000 0.208 191 G HA3 0.116 4.076 3.960 0.000 0.000 0.208 191 G C 0.653 175.535 174.900 -0.031 0.000 1.159 191 G CA -0.071 45.023 45.100 -0.010 0.000 0.784 191 G HN 0.265 nan 8.290 nan 0.000 0.535 192 V N 2.515 122.381 119.914 -0.081 0.000 2.352 192 V HA 0.378 4.498 4.120 0.000 0.000 0.253 192 V C 0.729 176.836 176.094 0.022 0.000 1.083 192 V CA 0.335 62.574 62.300 -0.102 0.000 0.993 192 V CB -0.135 31.477 31.823 -0.351 0.000 1.111 192 V HN 0.417 nan 8.190 nan 0.000 0.490 193 T N 3.000 117.543 114.554 -0.019 0.000 2.888 193 T HA 0.543 4.893 4.350 0.000 0.000 0.288 193 T C -2.242 172.328 174.700 -0.216 0.000 1.063 193 T CA -2.021 59.956 62.100 -0.204 0.000 1.010 193 T CB 2.322 71.096 68.868 -0.157 0.000 1.214 193 T HN 0.254 nan 8.240 nan 0.000 0.533 194 P HA 0.096 nan 4.420 nan 0.000 0.226 194 P C -0.369 176.855 177.300 -0.127 0.000 1.153 194 P CA 0.431 63.396 63.100 -0.225 0.000 0.777 194 P CB -0.295 31.246 31.700 -0.265 0.000 0.794 195 N N 0.984 119.617 118.700 -0.112 0.000 2.479 195 N HA 0.273 5.013 4.740 0.000 0.000 0.285 195 N C -2.531 172.950 175.510 -0.048 0.000 1.075 195 N CA -1.948 51.062 53.050 -0.066 0.000 0.967 195 N CB -0.265 38.191 38.487 -0.052 0.000 1.137 195 N HN 0.046 nan 8.380 nan 0.000 0.472 196 P HA 0.140 nan 4.420 nan 0.000 0.271 196 P C -2.349 174.932 177.300 -0.032 0.000 1.216 196 P CA -0.900 62.179 63.100 -0.034 0.000 0.776 196 P CB -0.216 31.466 31.700 -0.029 0.000 0.881 197 P HA 0.117 nan 4.420 nan 0.000 0.269 197 P C -0.050 177.231 177.300 -0.032 0.000 1.215 197 P CA -0.013 63.065 63.100 -0.037 0.000 0.780 197 P CB 0.699 32.370 31.700 -0.048 0.000 0.898 198 Q N 0.702 120.486 119.800 -0.027 0.000 2.417 198 Q HA 0.086 4.426 4.340 0.000 0.000 0.241 198 Q C -0.057 175.929 176.000 -0.024 0.000 1.008 198 Q CA -0.187 55.603 55.803 -0.022 0.000 0.901 198 Q CB 0.411 29.139 28.738 -0.018 0.000 1.259 198 Q HN 0.429 nan 8.270 nan 0.000 0.489 199 D N 1.165 121.553 120.400 -0.019 0.000 2.362 199 D HA 0.247 4.887 4.640 0.000 0.000 0.242 199 D C 0.077 176.367 176.300 -0.018 0.000 1.132 199 D CA 0.157 54.146 54.000 -0.019 0.000 0.907 199 D CB 0.559 41.352 40.800 -0.011 0.000 1.195 199 D HN 0.407 nan 8.370 nan 0.000 0.429 200 I N -3.093 117.465 120.570 -0.020 0.000 3.522 200 I HA 0.590 4.760 4.170 0.000 0.000 0.292 200 I C -0.445 175.665 176.117 -0.012 0.000 1.147 200 I CA -1.030 60.260 61.300 -0.017 0.000 1.032 200 I CB 1.572 39.558 38.000 -0.022 0.000 1.337 200 I HN 0.040 nan 8.210 nan 0.000 0.496 201 M N 1.532 121.125 119.600 -0.011 0.000 2.550 201 M HA 0.495 4.975 4.480 0.000 0.000 0.292 201 M C -1.449 174.847 176.300 -0.007 0.000 1.221 201 M CA -0.427 54.869 55.300 -0.007 0.000 0.873 201 M CB 2.710 35.307 32.600 -0.005 0.000 1.727 201 M HN 0.571 nan 8.290 nan 0.000 0.459 202 M N 1.779 121.377 119.600 -0.005 0.000 2.007 202 M HA 0.395 4.875 4.480 0.000 0.000 0.285 202 M C 0.464 176.763 176.300 -0.002 0.000 0.893 202 M CA -0.047 55.251 55.300 -0.004 0.000 0.925 202 M CB 1.489 34.087 32.600 -0.004 0.000 1.568 202 M HN 1.081 nan 8.290 nan 0.000 0.414 203 G N 2.522 111.321 108.800 -0.003 0.000 2.574 203 G HA2 -0.271 3.690 3.960 0.000 0.000 0.301 203 G HA3 -0.271 3.690 3.960 0.000 0.000 0.301 203 G C 0.262 175.162 174.900 -0.001 0.000 1.166 203 G CA 0.503 45.602 45.100 -0.002 0.000 0.971 203 G HN 0.628 nan 8.290 nan 0.000 0.542 204 D N 0.945 121.346 120.400 0.000 0.000 2.349 204 D HA 0.221 4.861 4.640 0.000 0.000 0.214 204 D C 1.058 177.360 176.300 0.003 0.000 1.063 204 D CA -0.036 53.965 54.000 0.001 0.000 0.847 204 D CB 0.261 41.062 40.800 0.002 0.000 0.933 204 D HN 0.289 nan 8.370 nan 0.000 0.513 205 L N 1.821 123.046 121.223 0.003 0.000 2.319 205 L HA 0.092 4.432 4.340 0.000 0.000 0.280 205 L C -0.183 176.690 176.870 0.005 0.000 1.099 205 L CA -0.073 54.771 54.840 0.006 0.000 0.828 205 L CB 0.765 42.828 42.059 0.007 0.000 1.150 205 L HN -0.266 nan 8.230 nan 0.000 0.442 206 D N 6.382 126.786 120.400 0.008 0.000 2.295 206 D HA 0.303 4.944 4.640 0.000 0.000 0.248 206 D C -0.318 175.988 176.300 0.010 0.000 1.154 206 D CA 0.040 54.044 54.000 0.007 0.000 0.857 206 D CB 1.665 42.470 40.800 0.008 0.000 1.117 206 D HN 0.358 nan 8.370 nan 0.000 0.468 207 L N 2.014 123.238 121.223 0.003 0.000 2.305 207 L HA 0.392 4.732 4.340 0.000 0.000 0.284 207 L C 0.482 177.347 176.870 -0.008 0.000 1.013 207 L CA -0.285 54.554 54.840 -0.001 0.000 0.819 207 L CB 2.026 44.076 42.059 -0.014 0.000 1.227 207 L HN 0.169 nan 8.230 nan 0.000 0.417 208 T N 2.750 117.305 114.554 0.002 0.000 2.903 208 T HA 0.580 4.930 4.350 0.000 0.000 0.299 208 T C -2.527 172.170 174.700 -0.005 0.000 1.093 208 T CA -1.166 60.934 62.100 -0.000 0.000 1.002 208 T CB 1.917 70.796 68.868 0.020 0.000 1.127 208 T HN 0.276 nan 8.240 nan 0.000 0.488 209 P HA 0.205 nan 4.420 nan 0.000 0.268 209 P C 0.470 177.832 177.300 0.104 0.000 1.208 209 P CA -0.316 62.750 63.100 -0.057 0.000 0.777 209 P CB 0.249 31.926 31.700 -0.039 0.000 0.875 210 F N 0.298 120.244 119.950 -0.007 0.000 2.216 210 F HA 0.028 4.556 4.527 0.000 0.000 0.300 210 F C 1.872 177.667 175.800 -0.009 0.000 1.085 210 F CA 1.651 59.647 58.000 -0.006 0.000 1.326 210 F CB -1.081 37.916 39.000 -0.005 0.000 1.027 210 F HN 0.520 nan 8.300 nan 0.000 0.497 211 G N -1.829 107.075 108.800 0.174 0.000 3.183 211 G HA2 0.283 4.243 3.960 0.000 0.000 0.140 211 G HA3 0.283 4.243 3.960 0.000 0.000 0.140 211 G C -0.917 174.009 174.900 0.043 0.000 1.209 211 G CA -0.311 44.840 45.100 0.085 0.000 1.438 211 G HN 0.035 nan 8.290 nan 0.000 0.700 212 Q N -1.115 118.702 119.800 0.028 0.000 2.385 212 Q HA 0.583 4.923 4.340 0.000 0.000 0.262 212 Q C 0.826 176.827 176.000 0.002 0.000 1.050 212 Q CA 0.696 56.501 55.803 0.002 0.000 0.903 212 Q CB 1.520 30.250 28.738 -0.013 0.000 1.325 212 Q HN 1.791 nan 8.270 nan 0.000 0.485 213 G N -0.395 108.397 108.800 -0.014 0.000 2.241 213 G HA2 -0.303 3.657 3.960 0.000 0.000 0.244 213 G HA3 -0.303 3.657 3.960 0.000 0.000 0.244 213 G C 0.801 175.704 174.900 0.004 0.000 0.998 213 G CA 0.679 45.775 45.100 -0.007 0.000 0.621 213 G HN 0.913 nan 8.290 nan 0.000 0.519 214 A N 0.824 123.636 122.820 -0.013 0.000 2.259 214 A HA 0.429 4.750 4.320 0.000 0.000 0.212 214 A C 2.470 180.040 177.584 -0.024 0.000 1.178 214 A CA 1.948 53.968 52.037 -0.029 0.000 0.734 214 A CB -0.681 18.282 19.000 -0.063 0.000 0.774 214 A HN 1.616 nan 8.150 nan 0.000 0.481 215 G N -0.729 108.062 108.800 -0.015 0.000 2.598 215 G HA2 0.145 4.105 3.960 0.000 0.000 0.215 215 G HA3 0.145 4.105 3.960 0.000 0.000 0.215 215 G C 1.190 176.099 174.900 0.014 0.000 1.131 215 G CA 0.850 45.941 45.100 -0.016 0.000 0.785 215 G HN 0.625 nan 8.290 nan 0.000 0.539 216 G N 0.058 108.894 108.800 0.059 0.000 2.985 216 G HA2 0.202 4.162 3.960 0.000 0.000 0.209 216 G HA3 0.202 4.162 3.960 0.000 0.000 0.209 216 G C 0.598 175.521 174.900 0.038 0.000 1.165 216 G CA -0.435 44.727 45.100 0.104 0.000 0.776 216 G HN 0.361 nan 8.290 nan 0.000 0.541 217 L N 1.265 122.492 121.223 0.005 0.000 2.667 217 L HA 0.391 4.731 4.340 0.000 0.000 0.278 217 L C 1.305 178.162 176.870 -0.022 0.000 1.217 217 L CA 1.549 56.381 54.840 -0.014 0.000 0.935 217 L CB 0.195 42.230 42.059 -0.039 0.000 1.193 217 L HN 0.351 nan 8.230 nan 0.000 0.493 218 G N 3.562 112.360 108.800 -0.003 0.000 2.541 218 G HA2 -0.196 3.764 3.960 0.000 0.000 0.201 218 G HA3 -0.196 3.764 3.960 0.000 0.000 0.201 218 G C 0.208 175.182 174.900 0.124 0.000 1.026 218 G CA -0.058 45.051 45.100 0.016 0.000 0.687 218 G HN 0.645 nan 8.290 nan 0.000 0.492 219 L N 4.065 125.314 121.223 0.043 0.000 2.513 219 L HA 0.309 4.650 4.340 0.000 0.000 0.272 219 L C -1.140 175.722 176.870 -0.013 0.000 1.187 219 L CA -1.069 53.748 54.840 -0.039 0.000 0.895 219 L CB 0.679 42.653 42.059 -0.142 0.000 1.147 219 L HN 0.190 nan 8.230 nan 0.000 0.483 220 P HA 0.117 nan 4.420 nan 0.000 0.275 220 P C 0.163 177.416 177.300 -0.078 0.000 1.227 220 P CA -0.349 62.732 63.100 -0.031 0.000 0.781 220 P CB 1.240 32.924 31.700 -0.027 0.000 0.906 221 G N 1.616 110.365 108.800 -0.085 0.000 3.126 221 G HA2 0.044 4.004 3.960 0.000 0.000 0.224 221 G HA3 0.044 4.004 3.960 0.000 0.000 0.224 221 G C 0.183 174.889 174.900 -0.323 0.000 1.142 221 G CA -0.174 44.834 45.100 -0.154 0.000 0.759 221 G HN 0.640 nan 8.290 nan 0.000 0.550 222 D N -1.065 119.184 120.400 -0.253 0.000 2.377 222 D HA 0.242 4.882 4.640 0.000 0.000 0.245 222 D C 0.059 176.120 176.300 -0.398 0.000 1.196 222 D CA -0.726 53.097 54.000 -0.295 0.000 0.962 222 D CB 0.501 41.251 40.800 -0.083 0.000 1.127 222 D HN -0.061 nan 8.370 nan 0.000 0.471 223 F N -0.784 119.197 119.950 0.051 0.000 2.660 223 F HA 0.175 4.703 4.527 0.000 0.000 0.297 223 F C 0.939 176.772 175.800 0.056 0.000 1.132 223 F CA -0.455 57.577 58.000 0.052 0.000 1.372 223 F CB -0.694 38.336 39.000 0.050 0.000 1.003 223 F HN 0.333 nan 8.300 nan 0.000 0.524 224 T N -2.420 112.229 114.554 0.158 0.000 2.856 224 T HA 0.094 4.444 4.350 0.000 0.000 0.306 224 T C -1.553 173.244 174.700 0.163 0.000 1.062 224 T CA -1.434 60.749 62.100 0.138 0.000 1.083 224 T CB 1.252 70.177 68.868 0.095 0.000 0.984 224 T HN -0.116 nan 8.240 nan 0.000 0.542 225 P HA -0.157 nan 4.420 nan 0.000 0.215 225 P C 2.024 179.510 177.300 0.310 0.000 1.157 225 P CA 1.685 64.917 63.100 0.220 0.000 0.868 225 P CB -0.201 31.632 31.700 0.222 0.000 0.788 226 S N -0.202 115.689 115.700 0.317 0.000 2.356 226 S HA -0.157 4.313 4.470 0.000 0.000 0.223 226 S C 2.174 176.931 174.600 0.263 0.000 1.032 226 S CA 1.315 59.756 58.200 0.402 0.000 1.005 226 S CB -1.645 61.726 63.200 0.286 0.000 0.867 226 S HN 0.140 nan 8.310 nan 0.000 0.449 227 A N 2.866 125.769 122.820 0.138 0.000 1.883 227 A HA -0.095 4.225 4.320 0.000 0.000 0.217 227 A C 2.416 180.027 177.584 0.045 0.000 1.186 227 A CA 1.539 53.595 52.037 0.032 0.000 0.624 227 A CB -0.704 18.292 19.000 -0.007 0.000 0.822 227 A HN 0.588 nan 8.150 nan 0.000 0.444 228 R N -2.068 118.495 120.500 0.105 0.000 2.096 228 R HA -0.120 4.220 4.340 0.000 0.000 0.235 228 R C 1.977 178.321 176.300 0.073 0.000 1.127 228 R CA 1.451 57.609 56.100 0.096 0.000 0.968 228 R CB -0.548 29.840 30.300 0.146 0.000 0.861 228 R HN 0.559 nan 8.270 nan 0.000 0.440 229 F N 1.462 121.412 119.950 -0.001 0.000 2.069 229 F HA -0.245 4.282 4.527 0.000 0.000 0.298 229 F C 1.961 177.735 175.800 -0.043 0.000 1.113 229 F CA 1.399 59.372 58.000 -0.044 0.000 1.214 229 F CB -0.201 38.766 39.000 -0.055 0.000 0.978 229 F HN -0.118 nan 8.300 nan 0.000 0.474 230 L N 0.424 121.769 121.223 0.205 0.000 2.013 230 L HA -0.228 4.112 4.340 0.000 0.000 0.212 230 L C 2.543 179.367 176.870 -0.078 0.000 1.073 230 L CA 1.736 56.607 54.840 0.052 0.000 0.753 230 L CB -1.401 40.510 42.059 -0.246 0.000 0.890 230 L HN 0.125 nan 8.230 nan 0.000 0.432 231 R N -1.408 118.986 120.500 -0.176 0.000 2.081 231 R HA -0.109 4.232 4.340 0.000 0.000 0.235 231 R C 2.221 178.386 176.300 -0.224 0.000 1.131 231 R CA 1.188 57.092 56.100 -0.326 0.000 0.960 231 R CB -0.255 29.954 30.300 -0.152 0.000 0.856 231 R HN 0.191 nan 8.270 nan 0.000 0.436 232 V N 0.528 120.368 119.914 -0.124 0.000 2.358 232 V HA -0.199 3.921 4.120 0.000 0.000 0.246 232 V C 2.298 178.303 176.094 -0.148 0.000 1.047 232 V CA 1.884 64.125 62.300 -0.097 0.000 1.035 232 V CB -0.515 31.204 31.823 -0.174 0.000 0.658 232 V HN 0.425 nan 8.190 nan 0.000 0.452 233 A N -0.968 121.703 122.820 -0.247 0.000 1.855 233 A HA -0.207 4.113 4.320 0.000 0.000 0.215 233 A C 2.084 179.495 177.584 -0.288 0.000 1.191 233 A CA 1.783 53.654 52.037 -0.276 0.000 0.613 233 A CB -0.824 18.012 19.000 -0.274 0.000 0.829 233 A HN 0.526 nan 8.150 nan 0.000 0.442 234 Y N -1.574 118.610 120.300 -0.193 0.000 2.181 234 Y HA -0.251 4.299 4.550 0.000 0.000 0.288 234 Y C 2.305 178.312 175.900 0.179 0.000 1.146 234 Y CA 1.635 59.652 58.100 -0.138 0.000 1.164 234 Y CB -0.393 37.837 38.460 -0.384 0.000 0.982 234 Y HN 0.510 nan 8.280 nan 0.000 0.515 235 W N -0.012 121.387 121.300 0.166 0.000 2.518 235 W HA -0.080 4.580 4.660 0.000 0.000 0.273 235 W C 2.447 178.985 176.519 0.032 0.000 1.247 235 W CA 0.318 57.738 57.345 0.124 0.000 1.288 235 W CB -0.056 29.463 29.460 0.097 0.000 1.107 235 W HN -0.083 nan 8.180 nan 0.000 0.586 236 K N 1.981 122.483 120.400 0.169 0.000 2.097 236 K HA -0.223 4.097 4.320 0.000 0.000 0.205 236 K C 2.010 178.590 176.600 -0.033 0.000 1.050 236 K CA 1.462 57.769 56.287 0.033 0.000 0.938 236 K CB -0.246 32.221 32.500 -0.056 0.000 0.718 236 K HN 0.009 nan 8.250 nan 0.000 0.442 237 K N -0.512 119.804 120.400 -0.139 0.000 2.026 237 K HA -0.179 4.141 4.320 0.000 0.000 0.208 237 K C 1.597 178.005 176.600 -0.319 0.000 1.048 237 K CA 1.716 57.788 56.287 -0.358 0.000 0.929 237 K CB -0.106 31.947 32.500 -0.745 0.000 0.713 237 K HN 0.195 nan 8.250 nan 0.000 0.439 238 Y N 0.593 120.996 120.300 0.171 0.000 2.509 238 Y HA 0.049 4.599 4.550 0.000 0.000 0.270 238 Y C 0.947 176.895 175.900 0.080 0.000 1.103 238 Y CA 0.488 58.680 58.100 0.154 0.000 1.278 238 Y CB -0.143 38.470 38.460 0.255 0.000 1.087 238 Y HN 0.057 nan 8.280 nan 0.000 0.542 239 T N -0.328 114.335 114.554 0.182 0.000 2.918 239 T HA 0.096 4.447 4.350 0.000 0.000 0.302 239 T C 0.113 174.841 174.700 0.048 0.000 1.045 239 T CA -0.758 61.386 62.100 0.072 0.000 1.114 239 T CB 0.779 69.668 68.868 0.036 0.000 0.965 239 T HN 0.211 nan 8.240 nan 0.000 0.540 240 E N 1.717 121.929 120.200 0.020 0.000 2.481 240 E HA 0.016 4.366 4.350 0.000 0.000 0.263 240 E C 0.341 176.943 176.600 0.003 0.000 0.992 240 E CA -0.077 56.329 56.400 0.011 0.000 0.938 240 E CB 0.467 30.164 29.700 -0.005 0.000 0.933 240 E HN 0.466 nan 8.360 nan 0.000 0.453 241 K N 1.161 121.561 120.400 0.000 0.000 2.489 241 K HA 0.045 4.366 4.320 0.000 0.000 0.278 241 K C -0.350 176.241 176.600 -0.016 0.000 1.000 241 K CA -0.065 56.217 56.287 -0.009 0.000 1.012 241 K CB 0.726 33.222 32.500 -0.007 0.000 0.903 241 K HN 0.539 nan 8.250 nan 0.000 0.485 242 A N 3.889 126.694 122.820 -0.024 0.000 2.454 242 A HA 0.065 4.385 4.320 0.000 0.000 0.260 242 A C 0.837 178.404 177.584 -0.029 0.000 1.106 242 A CA 0.030 52.046 52.037 -0.035 0.000 0.780 242 A CB 0.294 19.262 19.000 -0.053 0.000 1.044 242 A HN 0.783 nan 8.150 nan 0.000 0.498 243 K N 0.871 121.253 120.400 -0.029 0.000 2.305 243 K HA -0.029 4.291 4.320 0.000 0.000 0.199 243 K C 0.195 176.781 176.600 -0.024 0.000 1.047 243 K CA 1.338 57.612 56.287 -0.022 0.000 0.976 243 K CB -0.003 32.486 32.500 -0.019 0.000 0.765 243 K HN 0.969 nan 8.250 nan 0.000 0.474 244 N N -2.183 116.497 118.700 -0.034 0.000 3.243 244 N HA -0.023 4.718 4.740 0.000 0.000 0.280 244 N C 0.135 175.614 175.510 -0.052 0.000 1.545 244 N CA -0.820 52.211 53.050 -0.033 0.000 0.854 244 N CB 0.514 38.985 38.487 -0.027 0.000 1.612 244 N HN -0.161 nan 8.380 nan 0.000 0.577 245 E N -0.663 119.511 120.200 -0.044 0.000 2.077 245 E HA -0.155 4.195 4.350 0.000 0.000 0.193 245 E C 0.619 177.129 176.600 -0.150 0.000 0.989 245 E CA 1.908 58.267 56.400 -0.068 0.000 0.800 245 E CB -0.228 29.469 29.700 -0.005 0.000 0.746 245 E HN 0.652 nan 8.360 nan 0.000 0.452 246 T N 1.050 115.528 114.554 -0.127 0.000 2.777 246 T HA -0.130 4.221 4.350 0.000 0.000 0.266 246 T C 1.548 176.130 174.700 -0.197 0.000 1.040 246 T CA 1.326 63.315 62.100 -0.186 0.000 1.141 246 T CB -0.200 68.603 68.868 -0.109 0.000 0.868 246 T HN 0.271 nan 8.240 nan 0.000 0.444 247 E N 0.635 120.758 120.200 -0.128 0.000 2.085 247 E HA -0.120 4.231 4.350 0.000 0.000 0.194 247 E C 2.570 179.086 176.600 -0.141 0.000 0.994 247 E CA 1.081 57.417 56.400 -0.106 0.000 0.801 247 E CB -0.468 29.192 29.700 -0.066 0.000 0.743 247 E HN 0.554 nan 8.360 nan 0.000 0.453 248 G N 1.295 110.001 108.800 -0.157 0.000 2.491 248 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 248 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 248 G C 1.786 176.502 174.900 -0.305 0.000 1.180 248 G CA 1.172 46.164 45.100 -0.181 0.000 0.774 248 G HN 0.144 nan 8.290 nan 0.000 0.562 249 V N 1.333 120.968 119.914 -0.464 0.000 2.255 249 V HA -0.213 3.907 4.120 0.000 0.000 0.247 249 V C 3.293 178.967 176.094 -0.700 0.000 1.051 249 V CA 2.585 64.425 62.300 -0.767 0.000 1.018 249 V CB -1.121 30.048 31.823 -1.090 0.000 0.641 249 V HN 0.657 nan 8.190 nan 0.000 0.445 250 T N -1.581 112.713 114.554 -0.432 0.000 2.867 250 T HA -0.188 4.163 4.350 0.000 0.000 0.268 250 T C 1.620 176.228 174.700 -0.155 0.000 1.057 250 T CA 2.005 63.930 62.100 -0.292 0.000 1.136 250 T CB -0.705 68.055 68.868 -0.179 0.000 0.874 250 T HN 0.600 nan 8.240 nan 0.000 0.466 251 N N 0.526 119.174 118.700 -0.086 0.000 2.142 251 N HA 0.045 4.785 4.740 0.000 0.000 0.186 251 N C 1.955 177.468 175.510 0.005 0.000 1.023 251 N CA 1.212 54.276 53.050 0.023 0.000 0.852 251 N CB -0.249 38.228 38.487 -0.017 0.000 0.998 251 N HN 0.322 nan 8.380 nan 0.000 0.424 252 L N 0.205 121.360 121.223 -0.113 0.000 2.012 252 L HA -0.178 4.162 4.340 0.000 0.000 0.210 252 L C 1.862 178.775 176.870 0.072 0.000 1.073 252 L CA 1.108 55.894 54.840 -0.089 0.000 0.748 252 L CB -0.354 41.569 42.059 -0.226 0.000 0.891 252 L HN 0.187 nan 8.230 nan 0.000 0.431 253 F N -1.111 118.749 119.950 -0.149 0.000 2.407 253 F HA -0.132 4.395 4.527 0.000 0.000 0.299 253 F C 2.626 178.334 175.800 -0.154 0.000 1.097 253 F CA 0.722 58.618 58.000 -0.173 0.000 1.422 253 F CB -0.941 37.917 39.000 -0.237 0.000 1.067 253 F HN 0.182 nan 8.300 nan 0.000 0.539 254 H N -0.484 118.657 119.070 0.119 0.000 2.343 254 H HA 0.044 4.600 4.556 0.000 0.000 0.303 254 H C 2.510 177.872 175.328 0.056 0.000 1.068 254 H CA 1.257 57.336 56.048 0.051 0.000 1.359 254 H CB -0.368 29.396 29.762 0.003 0.000 1.402 254 H HN 0.198 nan 8.280 nan 0.000 0.515 255 I N 0.623 121.313 120.570 0.201 0.000 2.179 255 I HA -0.254 3.916 4.170 0.000 0.000 0.242 255 I C 2.144 178.364 176.117 0.172 0.000 1.088 255 I CA 1.024 62.435 61.300 0.185 0.000 1.357 255 I CB -0.217 37.869 38.000 0.143 0.000 1.051 255 I HN 0.090 nan 8.210 nan 0.000 0.409 256 L N 0.412 121.709 121.223 0.123 0.000 2.465 256 L HA -0.097 4.243 4.340 0.000 0.000 0.224 256 L C 2.547 179.467 176.870 0.083 0.000 1.145 256 L CA 0.862 55.750 54.840 0.081 0.000 0.834 256 L CB -0.546 41.533 42.059 0.034 0.000 0.944 256 L HN 0.358 nan 8.230 nan 0.000 0.451 257 S N -1.199 114.562 115.700 0.103 0.000 2.481 257 S HA -0.124 4.346 4.470 0.000 0.000 0.231 257 S C 2.055 176.745 174.600 0.151 0.000 0.996 257 S CA 0.815 59.070 58.200 0.091 0.000 0.942 257 S CB -0.291 62.966 63.200 0.095 0.000 0.768 257 S HN 0.510 nan 8.310 nan 0.000 0.520 258 S N 1.193 117.012 115.700 0.198 0.000 2.522 258 S HA 0.078 4.548 4.470 0.000 0.000 0.227 258 S C 1.168 175.935 174.600 0.278 0.000 0.986 258 S CA 0.327 58.679 58.200 0.254 0.000 0.929 258 S CB -0.349 63.079 63.200 0.380 0.000 0.769 258 S HN 1.028 nan 8.310 nan 0.000 0.529 259 V N -0.865 119.204 119.914 0.258 0.000 2.991 259 V HA 0.482 4.602 4.120 0.000 0.000 0.355 259 V C -0.308 175.921 176.094 0.226 0.000 1.384 259 V CA -0.732 61.763 62.300 0.326 0.000 1.171 259 V CB -1.187 30.755 31.823 0.198 0.000 1.190 259 V HN 0.315 nan 8.190 nan 0.000 0.540 260 N N 1.778 120.582 118.700 0.173 0.000 2.437 260 N HA 0.462 5.202 4.740 0.000 0.000 0.243 260 N C -0.410 175.004 175.510 -0.160 0.000 1.041 260 N CA -0.456 52.593 53.050 -0.001 0.000 0.940 260 N CB 0.647 39.134 38.487 0.000 0.000 1.133 260 N HN 0.549 nan 8.380 nan 0.000 0.506 261 I N 4.793 125.152 120.570 -0.351 0.000 2.322 261 I HA 0.277 4.447 4.170 0.000 0.000 0.292 261 I C -1.942 174.110 176.117 -0.107 0.000 1.060 261 I CA -2.042 58.915 61.300 -0.572 0.000 1.309 261 I CB 0.765 38.412 38.000 -0.588 0.000 1.415 261 I HN 0.360 nan 8.210 nan 0.000 0.492 262 P HA 0.102 nan 4.420 nan 0.000 0.271 262 P C -0.667 176.698 177.300 0.107 0.000 1.216 262 P CA -0.464 62.717 63.100 0.136 0.000 0.776 262 P CB 0.495 32.242 31.700 0.079 0.000 0.881 263 K N 1.833 122.300 120.400 0.111 0.000 2.472 263 K HA 0.258 4.578 4.320 0.000 0.000 0.280 263 K C 1.353 177.920 176.600 -0.056 0.000 1.028 263 K CA 1.416 57.619 56.287 -0.140 0.000 1.045 263 K CB -0.523 31.720 32.500 -0.429 0.000 0.902 263 K HN 0.821 nan 8.250 nan 0.000 0.478 264 G N 1.049 109.822 108.800 -0.045 0.000 2.238 264 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 264 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 264 G C 0.700 175.609 174.900 0.014 0.000 0.996 264 G CA 0.177 45.266 45.100 -0.018 0.000 0.632 264 G HN 0.591 nan 8.290 nan 0.000 0.503 265 V N -0.802 119.129 119.914 0.027 0.000 2.951 265 V HA 0.578 4.698 4.120 0.000 0.000 0.255 265 V C 0.823 176.963 176.094 0.076 0.000 1.088 265 V CA 1.147 63.489 62.300 0.070 0.000 1.109 265 V CB 0.431 32.327 31.823 0.123 0.000 0.724 265 V HN 0.637 nan 8.190 nan 0.000 0.471 266 V N 2.356 122.290 119.914 0.034 0.000 2.483 266 V HA 0.534 4.654 4.120 0.000 0.000 0.297 266 V C -0.480 175.622 176.094 0.014 0.000 1.027 266 V CA -0.513 61.811 62.300 0.041 0.000 0.855 266 V CB 1.614 33.456 31.823 0.032 0.000 0.995 266 V HN 0.335 nan 8.190 nan 0.000 0.424 267 L N 4.112 125.343 121.223 0.013 0.000 2.346 267 L HA 0.654 4.994 4.340 0.000 0.000 0.274 267 L C 0.823 177.686 176.870 -0.011 0.000 1.007 267 L CA -0.526 54.311 54.840 -0.005 0.000 0.818 267 L CB 2.517 44.574 42.059 -0.003 0.000 1.284 267 L HN 0.782 nan 8.230 nan 0.000 0.424 268 T N -2.475 112.060 114.554 -0.031 0.000 2.753 268 T HA 0.132 4.482 4.350 0.000 0.000 0.309 268 T C 0.964 175.650 174.700 -0.024 0.000 1.043 268 T CA -0.534 61.545 62.100 -0.035 0.000 0.964 268 T CB 0.543 69.374 68.868 -0.062 0.000 1.206 268 T HN 0.588 nan 8.240 nan 0.000 0.528 269 N N 0.205 118.891 118.700 -0.024 0.000 2.270 269 N HA -0.105 4.635 4.740 0.000 0.000 0.181 269 N C 1.754 177.251 175.510 -0.021 0.000 1.016 269 N CA 0.849 53.887 53.050 -0.020 0.000 0.870 269 N CB -0.188 38.286 38.487 -0.021 0.000 0.979 269 N HN 0.673 nan 8.380 nan 0.000 0.431 270 E N 0.295 120.479 120.200 -0.028 0.000 2.265 270 E HA -0.078 4.272 4.350 0.000 0.000 0.196 270 E C 0.959 177.543 176.600 -0.026 0.000 0.996 270 E CA 0.885 57.268 56.400 -0.028 0.000 0.832 270 E CB -0.214 29.463 29.700 -0.037 0.000 0.756 270 E HN 0.504 nan 8.360 nan 0.000 0.491 271 G N 0.367 109.151 108.800 -0.027 0.000 2.157 271 G HA2 -0.307 3.653 3.960 0.000 0.000 0.239 271 G HA3 -0.307 3.653 3.960 0.000 0.000 0.239 271 G C 0.071 174.953 174.900 -0.030 0.000 0.982 271 G CA 0.290 45.376 45.100 -0.023 0.000 0.650 271 G HN 0.164 nan 8.290 nan 0.000 0.527 272 K N 1.194 121.568 120.400 -0.043 0.000 2.270 272 K HA 0.548 4.868 4.320 0.000 0.000 0.276 272 K C 0.846 177.418 176.600 -0.047 0.000 1.023 272 K CA 0.563 56.818 56.287 -0.054 0.000 0.955 272 K CB 0.931 33.378 32.500 -0.088 0.000 0.975 272 K HN 0.242 nan 8.250 nan 0.000 0.471 273 T N 0.899 115.437 114.554 -0.028 0.000 2.780 273 T HA 0.135 4.485 4.350 0.000 0.000 0.294 273 T C -0.516 174.212 174.700 0.047 0.000 0.949 273 T CA -0.757 61.344 62.100 0.002 0.000 1.074 273 T CB 0.535 69.395 68.868 -0.014 0.000 0.910 273 T HN 0.458 nan 8.240 nan 0.000 0.501 274 D N 4.039 124.440 120.400 0.001 0.000 2.347 274 D HA 0.401 5.041 4.640 0.000 0.000 0.235 274 D C -0.756 175.554 176.300 0.016 0.000 1.149 274 D CA -0.224 53.745 54.000 -0.052 0.000 0.850 274 D CB 0.122 40.870 40.800 -0.087 0.000 1.061 274 D HN 0.639 nan 8.370 nan 0.000 0.487 275 Y N -0.443 119.777 120.300 -0.133 0.000 2.609 275 Y HA 0.530 5.080 4.550 0.000 0.000 0.342 275 Y C -0.469 175.388 175.900 -0.072 0.000 1.058 275 Y CA -1.353 56.671 58.100 -0.126 0.000 1.055 275 Y CB 0.660 39.013 38.460 -0.178 0.000 1.292 275 Y HN -0.016 nan 8.280 nan 0.000 0.476 276 T N 3.838 118.393 114.554 0.001 0.000 2.961 276 T HA 0.195 4.545 4.350 0.000 0.000 0.270 276 T C 1.424 176.160 174.700 0.061 0.000 0.926 276 T CA 0.278 62.352 62.100 -0.043 0.000 1.112 276 T CB -0.662 68.202 68.868 -0.006 0.000 0.926 276 T HN 0.669 nan 8.240 nan 0.000 0.612 277 I N 2.299 122.743 120.570 -0.210 0.000 2.179 277 I HA -0.062 4.108 4.170 0.000 0.000 0.242 277 I C 0.794 177.003 176.117 0.153 0.000 1.088 277 I CA 1.238 62.538 61.300 -0.001 0.000 1.357 277 I CB -0.092 37.917 38.000 0.015 0.000 1.051 277 I HN 0.680 nan 8.210 nan 0.000 0.409 278 Y N -1.628 118.657 120.300 -0.025 0.000 2.689 278 Y HA 0.654 5.205 4.550 0.000 0.000 0.333 278 Y C -1.058 174.796 175.900 -0.077 0.000 1.190 278 Y CA -1.449 56.597 58.100 -0.090 0.000 1.063 278 Y CB 1.061 39.440 38.460 -0.135 0.000 1.294 278 Y HN -0.333 nan 8.280 nan 0.000 0.466 279 T N 2.180 116.783 114.554 0.082 0.000 2.991 279 T HA 0.629 4.979 4.350 0.000 0.000 0.303 279 T C -1.202 173.578 174.700 0.133 0.000 1.015 279 T CA -0.725 61.301 62.100 -0.123 0.000 1.007 279 T CB 1.125 69.665 68.868 -0.546 0.000 1.034 279 T HN 0.940 nan 8.240 nan 0.000 0.446 280 S N 1.356 117.241 115.700 0.309 0.000 2.599 280 S HA 0.974 5.444 4.470 0.000 0.000 0.287 280 S C -0.915 173.856 174.600 0.285 0.000 1.105 280 S CA -1.052 57.373 58.200 0.375 0.000 0.899 280 S CB 2.173 65.577 63.200 0.340 0.000 1.100 280 S HN 1.100 nan 8.310 nan 0.000 0.482 281 A N 1.052 123.924 122.820 0.087 0.000 2.539 281 A HA 0.883 5.203 4.320 0.000 0.000 0.296 281 A C -1.168 176.414 177.584 -0.003 0.000 1.073 281 A CA -0.819 51.188 52.037 -0.050 0.000 0.700 281 A CB 1.521 20.313 19.000 -0.347 0.000 1.296 281 A HN 0.821 nan 8.150 nan 0.000 0.405 282 M N 0.613 120.281 119.600 0.113 0.000 2.501 282 M HA 0.494 4.974 4.480 0.000 0.000 0.293 282 M C -1.108 175.315 176.300 0.206 0.000 1.192 282 M CA -0.163 55.263 55.300 0.210 0.000 0.886 282 M CB 2.427 35.215 32.600 0.314 0.000 1.710 282 M HN 0.765 nan 8.290 nan 0.000 0.457 283 C N 1.933 121.357 119.300 0.207 0.000 2.319 283 C HA 0.808 5.268 4.460 0.000 0.000 0.323 283 C C 1.414 176.476 174.990 0.120 0.000 1.277 283 C CA -0.116 58.994 59.018 0.152 0.000 1.517 283 C CB 0.249 28.086 27.740 0.161 0.000 2.206 283 C HN 1.046 nan 8.230 nan 0.000 0.486 284 A N 4.092 126.970 122.820 0.097 0.000 1.883 284 A HA -0.156 4.164 4.320 0.000 0.000 0.217 284 A C 2.054 179.666 177.584 0.048 0.000 1.186 284 A CA 1.735 53.814 52.037 0.069 0.000 0.624 284 A CB -0.299 18.731 19.000 0.051 0.000 0.822 284 A HN 0.941 nan 8.150 nan 0.000 0.444 285 Q N 0.337 120.162 119.800 0.043 0.000 2.123 285 Q HA -0.094 4.247 4.340 0.000 0.000 0.199 285 Q C 2.196 178.216 176.000 0.034 0.000 0.966 285 Q CA 1.827 57.648 55.803 0.030 0.000 0.845 285 Q CB -0.941 27.811 28.738 0.024 0.000 0.907 285 Q HN 0.770 nan 8.270 nan 0.000 0.439 286 S N 0.344 116.072 115.700 0.047 0.000 2.478 286 S HA 0.082 4.552 4.470 0.000 0.000 0.222 286 S C 0.404 175.027 174.600 0.037 0.000 1.008 286 S CA 0.206 58.431 58.200 0.042 0.000 0.928 286 S CB 0.073 63.307 63.200 0.057 0.000 0.781 286 S HN 0.269 nan 8.310 nan 0.000 0.518 287 K N 0.801 121.233 120.400 0.053 0.000 3.129 287 K HA -0.151 4.169 4.320 0.000 0.000 0.273 287 K C -0.968 175.657 176.600 0.041 0.000 1.123 287 K CA 0.823 57.146 56.287 0.061 0.000 0.800 287 K CB -2.626 29.903 32.500 0.049 0.000 1.238 287 K HN 0.686 nan 8.250 nan 0.000 0.492 288 N N -0.009 118.699 118.700 0.013 0.000 2.509 288 N HA 0.426 5.166 4.740 0.000 0.000 0.287 288 N C -1.000 174.423 175.510 -0.144 0.000 1.121 288 N CA -0.729 52.239 53.050 -0.137 0.000 0.977 288 N CB 0.661 38.974 38.487 -0.290 0.000 1.167 288 N HN 0.175 nan 8.380 nan 0.000 0.476 289 Y N 2.140 122.221 120.300 -0.364 0.000 2.331 289 Y HA 0.383 4.933 4.550 0.000 0.000 0.334 289 Y C -1.505 174.245 175.900 -0.250 0.000 0.960 289 Y CA -0.705 57.294 58.100 -0.169 0.000 1.130 289 Y CB 0.575 39.014 38.460 -0.035 0.000 1.164 289 Y HN 0.473 nan 8.280 nan 0.000 0.458 290 Y N 6.589 126.751 120.300 -0.231 0.000 2.468 290 Y HA 0.640 5.190 4.550 0.000 0.000 0.342 290 Y C -0.846 175.110 175.900 0.093 0.000 1.021 290 Y CA -1.211 56.868 58.100 -0.034 0.000 1.079 290 Y CB 1.624 40.019 38.460 -0.109 0.000 1.226 290 Y HN 0.507 nan 8.280 nan 0.000 0.460 291 F N -0.125 119.939 119.950 0.190 0.000 2.665 291 F HA 0.781 5.308 4.527 0.000 0.000 0.308 291 F C -1.958 173.882 175.800 0.067 0.000 1.112 291 F CA -1.641 56.452 58.000 0.155 0.000 0.972 291 F CB 1.541 40.609 39.000 0.113 0.000 1.295 291 F HN 0.431 nan 8.300 nan 0.000 0.440 292 K N 2.877 123.230 120.400 -0.079 0.000 2.395 292 K HA 0.905 5.225 4.320 0.000 0.000 0.247 292 K C -1.767 174.763 176.600 -0.116 0.000 0.973 292 K CA -1.029 55.106 56.287 -0.253 0.000 0.828 292 K CB 2.878 35.194 32.500 -0.307 0.000 1.272 292 K HN 0.778 nan 8.250 nan 0.000 0.439 293 L N -1.318 119.809 121.223 -0.161 0.000 2.257 293 L HA 0.452 4.792 4.340 0.000 0.000 0.257 293 L C 1.164 178.007 176.870 -0.045 0.000 1.033 293 L CA -1.096 53.670 54.840 -0.124 0.000 0.835 293 L CB -0.008 41.864 42.059 -0.311 0.000 1.398 293 L HN 0.641 nan 8.230 nan 0.000 0.429 294 Y N 0.451 120.728 120.300 -0.038 0.000 2.062 294 Y HA -0.305 4.245 4.550 0.000 0.000 0.276 294 Y C 1.761 177.660 175.900 -0.002 0.000 1.189 294 Y CA 2.407 60.523 58.100 0.027 0.000 1.130 294 Y CB -0.024 38.536 38.460 0.167 0.000 0.959 294 Y HN 0.684 nan 8.280 nan 0.000 0.499 295 D N -0.254 120.250 120.400 0.172 0.000 2.340 295 D HA -0.017 4.623 4.640 0.000 0.000 0.220 295 D C -0.235 176.063 176.300 -0.003 0.000 1.039 295 D CA 0.503 54.558 54.000 0.092 0.000 0.866 295 D CB -0.467 40.438 40.800 0.176 0.000 0.913 295 D HN 0.436 nan 8.370 nan 0.000 0.523 296 N N 0.056 118.724 118.700 -0.054 0.000 2.519 296 N HA 0.009 4.749 4.740 0.000 0.000 0.291 296 N C 0.414 175.847 175.510 -0.128 0.000 1.107 296 N CA -0.137 52.866 53.050 -0.077 0.000 0.904 296 N CB 1.210 39.661 38.487 -0.059 0.000 1.500 296 N HN -0.229 nan 8.380 nan 0.000 0.510 297 S N 2.355 117.982 115.700 -0.122 0.000 2.593 297 S HA 0.068 4.538 4.470 0.000 0.000 0.217 297 S C 0.820 175.348 174.600 -0.120 0.000 0.966 297 S CA -0.235 57.882 58.200 -0.139 0.000 0.914 297 S CB 0.031 63.154 63.200 -0.128 0.000 0.776 297 S HN 0.558 nan 8.310 nan 0.000 0.523 298 R N 1.494 121.927 120.500 -0.112 0.000 2.370 298 R HA 0.331 4.671 4.340 0.000 0.000 0.309 298 R C -0.562 175.648 176.300 -0.150 0.000 1.059 298 R CA -0.293 55.745 56.100 -0.102 0.000 0.981 298 R CB 0.180 30.430 30.300 -0.084 0.000 0.972 298 R HN 0.380 nan 8.270 nan 0.000 0.437 299 I N 2.553 123.067 120.570 -0.095 0.000 2.588 299 I HA 0.006 4.177 4.170 0.000 0.000 0.283 299 I C 0.325 176.353 176.117 -0.149 0.000 1.119 299 I CA 0.565 61.818 61.300 -0.078 0.000 1.419 299 I CB 1.466 39.511 38.000 0.075 0.000 1.394 299 I HN 0.519 nan 8.210 nan 0.000 0.562 300 S N 4.184 119.698 115.700 -0.311 0.000 2.500 300 S HA 0.783 5.253 4.470 0.000 0.000 0.301 300 S C -0.547 174.002 174.600 -0.086 0.000 1.092 300 S CA -0.613 57.416 58.200 -0.285 0.000 1.030 300 S CB 1.860 64.715 63.200 -0.575 0.000 1.031 300 S HN 0.700 nan 8.310 nan 0.000 0.483 301 A N 2.575 125.365 122.820 -0.050 0.000 2.365 301 A HA 0.864 5.184 4.320 0.000 0.000 0.318 301 A C -1.094 176.381 177.584 -0.180 0.000 1.091 301 A CA -0.613 51.343 52.037 -0.135 0.000 0.763 301 A CB 1.124 20.003 19.000 -0.203 0.000 1.248 301 A HN 0.610 nan 8.150 nan 0.000 0.442 302 V N 1.393 121.170 119.914 -0.228 0.000 2.588 302 V HA 0.600 4.720 4.120 0.000 0.000 0.304 302 V C 0.185 176.139 176.094 -0.233 0.000 1.042 302 V CA -0.449 61.633 62.300 -0.365 0.000 0.877 302 V CB 2.012 33.479 31.823 -0.593 0.000 0.996 302 V HN 0.987 nan 8.190 nan 0.000 0.425 303 S N 4.325 119.917 115.700 -0.180 0.000 2.422 303 S HA 0.350 4.820 4.470 0.000 0.000 0.308 303 S C 0.635 175.211 174.600 -0.040 0.000 1.097 303 S CA -0.546 57.596 58.200 -0.095 0.000 1.099 303 S CB 1.103 64.265 63.200 -0.063 0.000 0.976 303 S HN 0.670 nan 8.310 nan 0.000 0.471 304 L N 5.914 127.129 121.223 -0.013 0.000 1.994 304 L HA 0.021 4.361 4.340 0.000 0.000 0.208 304 L C 1.989 178.872 176.870 0.021 0.000 1.071 304 L CA 2.039 56.887 54.840 0.014 0.000 0.745 304 L CB -0.684 41.395 42.059 0.033 0.000 0.892 304 L HN 0.701 nan 8.230 nan 0.000 0.431 305 M N -0.182 119.430 119.600 0.020 0.000 2.435 305 M HA -0.078 4.402 4.480 0.000 0.000 0.262 305 M C 2.184 178.496 176.300 0.021 0.000 1.065 305 M CA 1.301 56.614 55.300 0.022 0.000 1.076 305 M CB -2.005 30.607 32.600 0.019 0.000 1.403 305 M HN 0.467 nan 8.290 nan 0.000 0.454 306 A N -0.726 122.105 122.820 0.020 0.000 2.167 306 A HA -0.007 4.314 4.320 0.000 0.000 0.214 306 A C 1.100 178.707 177.584 0.038 0.000 1.151 306 A CA 0.656 52.708 52.037 0.025 0.000 0.735 306 A CB -0.098 18.915 19.000 0.021 0.000 0.802 306 A HN 0.330 nan 8.150 nan 0.000 0.467 307 E N -0.100 120.126 120.200 0.042 0.000 2.254 307 E HA 0.188 4.538 4.350 0.000 0.000 0.258 307 E C -0.814 175.800 176.600 0.023 0.000 1.033 307 E CA -0.896 55.528 56.400 0.041 0.000 0.893 307 E CB 0.294 30.025 29.700 0.051 0.000 1.204 307 E HN 0.256 nan 8.360 nan 0.000 0.425 308 N N 0.970 119.678 118.700 0.014 0.000 2.401 308 N HA 0.052 4.792 4.740 0.000 0.000 0.255 308 N C 0.398 175.910 175.510 0.004 0.000 1.110 308 N CA 0.038 53.093 53.050 0.009 0.000 0.949 308 N CB 0.206 38.696 38.487 0.005 0.000 1.110 308 N HN 0.372 nan 8.380 nan 0.000 0.490 309 L N 2.291 123.521 121.223 0.012 0.000 2.610 309 L HA 0.095 4.435 4.340 0.000 0.000 0.232 309 L C 0.359 177.238 176.870 0.014 0.000 1.149 309 L CA 0.464 55.311 54.840 0.012 0.000 0.872 309 L CB -0.335 41.744 42.059 0.033 0.000 0.992 309 L HN 0.550 nan 8.230 nan 0.000 0.447 310 N N -1.098 117.610 118.700 0.014 0.000 2.214 310 N HA 0.046 4.786 4.740 0.000 0.000 0.214 310 N C 0.108 175.626 175.510 0.013 0.000 1.132 310 N CA -0.210 52.849 53.050 0.015 0.000 0.856 310 N CB 0.556 39.050 38.487 0.013 0.000 1.020 310 N HN 0.091 nan 8.380 nan 0.000 0.509 311 S N 0.645 116.349 115.700 0.007 0.000 2.569 311 S HA -0.029 4.441 4.470 0.000 0.000 0.274 311 S C 1.233 175.854 174.600 0.034 0.000 1.353 311 S CA -0.175 58.029 58.200 0.007 0.000 1.023 311 S CB 0.887 64.081 63.200 -0.010 0.000 0.876 311 S HN 0.260 nan 8.310 nan 0.000 0.540 312 Q N 0.457 120.277 119.800 0.034 0.000 2.212 312 Q HA 0.044 4.385 4.340 0.000 0.000 0.199 312 Q C -0.236 175.849 176.000 0.142 0.000 0.950 312 Q CA 0.821 56.655 55.803 0.053 0.000 0.863 312 Q CB 0.026 28.770 28.738 0.011 0.000 0.944 312 Q HN 0.647 nan 8.270 nan 0.000 0.465 313 D N 0.457 120.912 120.400 0.091 0.000 2.326 313 D HA 0.251 4.891 4.640 0.000 0.000 0.251 313 D C -0.290 175.996 176.300 -0.023 0.000 1.023 313 D CA -0.645 53.418 54.000 0.105 0.000 0.966 313 D CB 1.496 42.312 40.800 0.027 0.000 1.156 313 D HN -0.107 nan 8.370 nan 0.000 0.494 314 L N 1.095 122.243 121.223 -0.124 0.000 2.453 314 L HA 0.179 4.519 4.340 0.000 0.000 0.272 314 L C 0.073 176.805 176.870 -0.230 0.000 1.182 314 L CA 0.275 54.929 54.840 -0.310 0.000 0.858 314 L CB 0.132 41.977 42.059 -0.356 0.000 1.120 314 L HN 0.231 nan 8.230 nan 0.000 0.474 315 I N 2.899 123.321 120.570 -0.247 0.000 2.328 315 I HA 0.293 4.463 4.170 0.000 0.000 0.287 315 I C 0.301 176.187 176.117 -0.386 0.000 1.012 315 I CA -0.322 60.809 61.300 -0.281 0.000 1.195 315 I CB 1.205 39.084 38.000 -0.201 0.000 1.350 315 I HN 0.650 nan 8.210 nan 0.000 0.464 316 T N 2.724 116.982 114.554 -0.494 0.000 2.918 316 T HA 0.721 5.071 4.350 0.000 0.000 0.286 316 T C -0.725 173.544 174.700 -0.719 0.000 1.026 316 T CA -0.579 61.251 62.100 -0.449 0.000 1.031 316 T CB 1.305 70.013 68.868 -0.268 0.000 1.046 316 T HN 0.165 nan 8.240 nan 0.000 0.479 317 F N 0.571 120.482 119.950 -0.065 0.000 2.539 317 F HA 0.554 5.081 4.527 0.000 0.000 0.328 317 F C 0.262 176.083 175.800 0.034 0.000 1.148 317 F CA -1.079 56.927 58.000 0.010 0.000 0.940 317 F CB 1.857 40.893 39.000 0.060 0.000 1.194 317 F HN 0.526 nan 8.300 nan 0.000 0.438 318 E N 1.804 122.124 120.200 0.199 0.000 2.373 318 E HA 0.202 4.552 4.350 0.000 0.000 0.263 318 E C -1.118 175.722 176.600 0.399 0.000 1.073 318 E CA -0.233 56.273 56.400 0.177 0.000 0.894 318 E CB 0.603 30.367 29.700 0.107 0.000 1.008 318 E HN 0.315 nan 8.360 nan 0.000 0.420 319 W N 1.663 123.044 121.300 0.136 0.000 2.238 319 W HA 0.174 4.834 4.660 0.000 0.000 0.321 319 W C 0.022 176.652 176.519 0.186 0.000 1.293 319 W CA -0.469 57.010 57.345 0.223 0.000 1.204 319 W CB 0.307 29.877 29.460 0.184 0.000 1.167 319 W HN 0.334 nan 8.180 nan 0.000 0.553 320 D N 2.422 123.060 120.400 0.396 0.000 2.473 320 D HA 0.150 4.790 4.640 0.000 0.000 0.226 320 D C 0.856 177.271 176.300 0.192 0.000 1.089 320 D CA -0.453 53.689 54.000 0.236 0.000 0.883 320 D CB 0.420 41.313 40.800 0.154 0.000 1.029 320 D HN 0.208 nan 8.370 nan 0.000 0.517 321 R N 1.874 122.507 120.500 0.223 0.000 2.328 321 R HA 0.079 4.420 4.340 0.000 0.000 0.200 321 R C 0.370 176.746 176.300 0.127 0.000 0.983 321 R CA 0.272 56.489 56.100 0.196 0.000 1.062 321 R CB 0.113 30.564 30.300 0.252 0.000 0.956 321 R HN 0.107 nan 8.270 nan 0.000 0.479 322 K N 0.440 120.897 120.400 0.095 0.000 2.118 322 K HA 0.105 4.425 4.320 0.000 0.000 0.267 322 K C -0.521 176.100 176.600 0.035 0.000 0.991 322 K CA -0.691 55.634 56.287 0.063 0.000 0.916 322 K CB 1.525 34.059 32.500 0.056 0.000 1.041 322 K HN -0.131 nan 8.250 nan 0.000 0.455 323 Q N 1.936 121.748 119.800 0.020 0.000 2.286 323 Q HA -0.034 4.306 4.340 0.000 0.000 0.265 323 Q C -0.630 175.366 176.000 -0.007 0.000 1.080 323 Q CA 0.433 56.233 55.803 -0.005 0.000 0.906 323 Q CB 0.258 28.991 28.738 -0.009 0.000 1.227 323 Q HN 0.240 nan 8.270 nan 0.000 0.409 324 D N 5.274 125.663 120.400 -0.018 0.000 2.688 324 D HA 0.057 4.697 4.640 0.000 0.000 0.228 324 D C -0.335 175.955 176.300 -0.017 0.000 1.116 324 D CA -0.239 53.753 54.000 -0.014 0.000 1.023 324 D CB -0.255 40.532 40.800 -0.023 0.000 1.100 324 D HN 0.452 nan 8.370 nan 0.000 0.487 325 I N 1.522 122.085 120.570 -0.011 0.000 2.648 325 I HA 0.036 4.207 4.170 0.000 0.000 0.284 325 I C 1.018 177.130 176.117 -0.008 0.000 1.153 325 I CA 0.023 61.316 61.300 -0.012 0.000 1.426 325 I CB 0.196 38.191 38.000 -0.008 0.000 1.381 325 I HN 0.089 nan 8.210 nan 0.000 0.571 326 K N 6.937 127.331 120.400 -0.009 0.000 2.234 326 K HA 0.223 4.543 4.320 0.000 0.000 0.277 326 K C -0.419 176.178 176.600 -0.004 0.000 1.038 326 K CA -0.551 55.732 56.287 -0.006 0.000 0.888 326 K CB 0.781 33.276 32.500 -0.008 0.000 1.091 326 K HN 0.543 nan 8.250 nan 0.000 0.467 327 Q N 4.694 124.493 119.800 -0.002 0.000 2.294 327 Q HA 0.093 4.433 4.340 0.000 0.000 0.257 327 Q C 0.444 176.443 176.000 -0.001 0.000 0.955 327 Q CA -0.356 55.447 55.803 -0.001 0.000 0.936 327 Q CB 1.200 29.939 28.738 0.001 0.000 1.188 327 Q HN 0.512 nan 8.270 nan 0.000 0.420 328 L N 1.962 123.184 121.223 -0.002 0.000 2.209 328 L HA -0.053 4.287 4.340 0.000 0.000 0.207 328 L C 0.683 177.552 176.870 -0.001 0.000 1.094 328 L CA 1.379 56.218 54.840 -0.002 0.000 0.790 328 L CB -0.390 41.667 42.059 -0.003 0.000 0.932 328 L HN 0.722 nan 8.230 nan 0.000 0.447 329 N N -2.159 116.541 118.700 -0.001 0.000 3.229 329 N HA 0.127 4.867 4.740 0.000 0.000 0.315 329 N C -0.483 175.027 175.510 0.001 0.000 1.520 329 N CA -0.795 52.255 53.050 -0.000 0.000 0.769 329 N CB 0.329 38.816 38.487 -0.000 0.000 1.766 329 N HN -0.132 nan 8.380 nan 0.000 0.618 330 Q N 0.632 120.433 119.800 0.001 0.000 2.513 330 Q HA 0.298 4.638 4.340 0.000 0.000 0.227 330 Q C -0.526 175.475 176.000 0.002 0.000 1.257 330 Q CA -0.315 55.489 55.803 0.002 0.000 0.915 330 Q CB -0.357 28.382 28.738 0.002 0.000 1.507 330 Q HN 0.418 nan 8.270 nan 0.000 0.543 331 V N 2.474 122.389 119.914 0.001 0.000 3.319 331 V HA -0.004 4.116 4.120 0.000 0.000 0.303 331 V C 0.836 176.932 176.094 0.002 0.000 1.094 331 V CA -0.268 62.032 62.300 0.001 0.000 1.106 331 V CB 0.978 32.801 31.823 0.000 0.000 1.099 331 V HN 0.685 nan 8.190 nan 0.000 0.476 332 N N 0.128 118.829 118.700 0.002 0.000 2.320 332 N HA 0.205 4.945 4.740 0.000 0.000 0.237 332 N C -0.111 175.401 175.510 0.005 0.000 1.129 332 N CA -0.083 52.969 53.050 0.004 0.000 0.854 332 N CB -0.193 38.296 38.487 0.003 0.000 1.083 332 N HN 0.529 nan 8.380 nan 0.000 0.504 333 V N 0.499 120.416 119.914 0.005 0.000 5.720 333 V HA -0.296 3.824 4.120 0.000 0.000 0.167 333 V C 0.152 176.250 176.094 0.007 0.000 0.719 333 V CA 0.977 63.281 62.300 0.006 0.000 0.518 333 V CB -1.369 30.459 31.823 0.008 0.000 0.203 333 V HN 0.416 nan 8.190 nan 0.000 0.402 334 M N 0.000 119.604 119.600 0.006 0.000 2.572 334 M HA 0.000 4.480 4.480 0.000 0.000 0.227 334 M CA 0.000 55.304 55.300 0.007 0.000 0.988 334 M CB 0.000 32.604 32.600 0.006 0.000 1.302 334 M HN 0.000 nan 8.290 nan 0.000 0.411