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 1w25_1_A DATA FIRST_RESID 2 DATA SEQUENCE SARILVVDDI EANVRLLEAK LTAEYYEVST AMDGPTALAM AARDLPDIIL DATA SEQUENCE LDVMMPGMDG FTVCRKLKDD PTTRHIPVVL ITALDGRGDR IQGLESGASD DATA SEQUENCE FLTKPIDDVM LFARVRSLTR FKLVIDELRQ REASGRRMGV IAGAAARLDG DATA SEQUENCE LGGRVLIVDD NERQAQRVAA ELGVEHRPVI ESDPEKAKIS AGGPVDLVIV DATA SEQUENCE NAAAKNFDGL RFTAALRSEE RTRQLPVLAM VDPDDRGRMV KALEIGVNDI DATA SEQUENCE LSRPIDPQEL SARVKTQIQR KRYTDYLRNN LDHSLELAVT DQLTGLHNRR DATA SEQUENCE YMTGQLDSLV KRATLGGDPV SALLIDIDFF KKINDTFGHD IGDEVLREFA DATA SEQUENCE LRLASNVRAI DLPCRYGGEE FVVIMPDTAL ADALRIAERI RMHVSGSPFT DATA SEQUENCE VAHGREMLNV TISIGVSATA GEGDTPEALL KRADEGVYQA KASGRNAVVG DATA SEQUENCE KAAH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.646 174.600 0.077 0.000 1.055 2 S CA 0.000 58.156 58.200 -0.074 0.000 1.107 2 S CB 0.000 63.110 63.200 -0.150 0.000 0.593 3 A N 1.296 124.238 122.820 0.204 0.000 2.594 3 A HA 0.829 5.149 4.320 0.000 0.000 0.291 3 A C -1.525 176.206 177.584 0.244 0.000 1.105 3 A CA -0.716 51.470 52.037 0.249 0.000 0.694 3 A CB 1.169 20.350 19.000 0.301 0.000 1.291 3 A HN 0.200 nan 8.150 nan 0.000 0.410 4 R N 0.462 121.048 120.500 0.143 0.000 2.255 4 R HA 0.618 4.958 4.340 0.000 0.000 0.326 4 R C -1.145 175.193 176.300 0.064 0.000 0.986 4 R CA -0.062 56.099 56.100 0.102 0.000 0.847 4 R CB 1.000 31.339 30.300 0.066 0.000 1.111 4 R HN 0.602 nan 8.270 nan 0.000 0.452 5 I N 4.047 124.646 120.570 0.048 0.000 2.433 5 I HA 0.261 4.431 4.170 0.000 0.000 0.292 5 I C -0.904 175.203 176.117 -0.016 0.000 1.001 5 I CA -1.188 60.105 61.300 -0.012 0.000 1.119 5 I CB 1.917 39.881 38.000 -0.060 0.000 1.289 5 I HN 0.290 nan 8.210 nan 0.000 0.438 6 L N 8.201 129.403 121.223 -0.035 0.000 2.280 6 L HA 0.546 4.886 4.340 0.000 0.000 0.287 6 L C -0.770 176.070 176.870 -0.051 0.000 1.023 6 L CA -0.288 54.531 54.840 -0.036 0.000 0.819 6 L CB 1.412 43.449 42.059 -0.036 0.000 1.212 6 L HN 0.307 nan 8.230 nan 0.000 0.420 7 V N 5.864 125.750 119.914 -0.046 0.000 2.472 7 V HA 0.595 4.715 4.120 0.000 0.000 0.290 7 V C -0.452 175.613 176.094 -0.049 0.000 1.037 7 V CA -0.567 61.700 62.300 -0.055 0.000 0.908 7 V CB 1.827 33.618 31.823 -0.053 0.000 0.985 7 V HN 0.535 nan 8.190 nan 0.000 0.454 8 V N 3.789 123.670 119.914 -0.056 0.000 2.482 8 V HA 0.658 4.778 4.120 0.000 0.000 0.295 8 V C -0.935 175.125 176.094 -0.057 0.000 1.026 8 V CA -0.379 61.889 62.300 -0.053 0.000 0.856 8 V CB 1.671 33.459 31.823 -0.057 0.000 1.001 8 V HN 0.946 nan 8.190 nan 0.000 0.424 9 D N 2.197 122.568 120.400 -0.048 0.000 2.654 9 D HA 0.247 4.887 4.640 0.000 0.000 0.231 9 D C 0.185 176.462 176.300 -0.038 0.000 1.239 9 D CA -0.324 53.648 54.000 -0.048 0.000 0.790 9 D CB 2.526 43.298 40.800 -0.047 0.000 1.480 9 D HN 0.583 nan 8.370 nan 0.000 0.442 10 D N 1.360 121.738 120.400 -0.037 0.000 2.347 10 D HA -0.008 4.632 4.640 0.000 0.000 0.213 10 D C 0.620 176.906 176.300 -0.023 0.000 0.985 10 D CA 0.259 54.242 54.000 -0.028 0.000 0.879 10 D CB 0.404 41.188 40.800 -0.027 0.000 0.919 10 D HN 0.344 nan 8.370 nan 0.000 0.526 11 I N 1.648 122.203 120.570 -0.024 0.000 2.291 11 I HA 0.066 4.237 4.170 0.000 0.000 0.290 11 I C 0.510 176.616 176.117 -0.019 0.000 1.050 11 I CA -0.521 60.767 61.300 -0.020 0.000 1.245 11 I CB 1.180 39.168 38.000 -0.020 0.000 1.405 11 I HN -0.149 nan 8.210 nan 0.000 0.478 12 E N 6.838 127.028 120.200 -0.016 0.000 1.858 12 E HA 0.269 4.619 4.350 0.000 0.000 0.278 12 E C 0.553 177.146 176.600 -0.013 0.000 1.172 12 E CA 0.353 56.744 56.400 -0.014 0.000 1.127 12 E CB 0.207 29.900 29.700 -0.011 0.000 1.084 12 E HN 0.890 nan 8.360 nan 0.000 0.455 13 A N 3.933 126.744 122.820 -0.015 0.000 3.137 13 A HA -0.084 4.236 4.320 0.000 0.000 0.192 13 A C 1.383 178.957 177.584 -0.016 0.000 1.546 13 A CA -0.049 51.980 52.037 -0.013 0.000 1.366 13 A CB -0.355 18.638 19.000 -0.012 0.000 1.113 13 A HN 0.535 nan 8.150 nan 0.000 0.391 14 N N 0.767 119.455 118.700 -0.020 0.000 2.166 14 N HA -0.116 4.624 4.740 0.000 0.000 0.186 14 N C 1.659 177.152 175.510 -0.030 0.000 1.019 14 N CA 1.856 54.891 53.050 -0.026 0.000 0.856 14 N CB 0.009 38.478 38.487 -0.029 0.000 0.993 14 N HN 0.333 nan 8.380 nan 0.000 0.426 15 V N 1.990 121.887 119.914 -0.027 0.000 2.358 15 V HA -0.145 3.975 4.120 0.000 0.000 0.246 15 V C 2.372 178.452 176.094 -0.022 0.000 1.047 15 V CA 1.358 63.641 62.300 -0.028 0.000 1.035 15 V CB -0.320 31.488 31.823 -0.025 0.000 0.658 15 V HN 0.237 nan 8.190 nan 0.000 0.452 16 R N -0.472 120.018 120.500 -0.017 0.000 2.092 16 R HA -0.045 4.295 4.340 0.000 0.000 0.231 16 R C 2.150 178.443 176.300 -0.010 0.000 1.119 16 R CA 1.113 57.206 56.100 -0.011 0.000 0.970 16 R CB -0.968 29.327 30.300 -0.008 0.000 0.864 16 R HN 0.390 nan 8.270 nan 0.000 0.440 17 L N 0.911 122.126 121.223 -0.014 0.000 2.017 17 L HA -0.085 4.255 4.340 0.000 0.000 0.208 17 L C 2.308 179.168 176.870 -0.017 0.000 1.073 17 L CA 1.419 56.251 54.840 -0.012 0.000 0.745 17 L CB -0.444 41.606 42.059 -0.015 0.000 0.894 17 L HN 0.078 nan 8.230 nan 0.000 0.432 18 L N -0.798 120.406 121.223 -0.033 0.000 2.046 18 L HA -0.239 4.102 4.340 0.000 0.000 0.208 18 L C 2.570 179.421 176.870 -0.032 0.000 1.077 18 L CA 1.646 56.455 54.840 -0.053 0.000 0.747 18 L CB -0.423 41.593 42.059 -0.071 0.000 0.896 18 L HN 0.436 nan 8.230 nan 0.000 0.432 19 E N 0.059 120.248 120.200 -0.019 0.000 2.058 19 E HA -0.270 4.081 4.350 0.000 0.000 0.194 19 E C 2.148 178.758 176.600 0.016 0.000 0.997 19 E CA 1.317 57.716 56.400 -0.002 0.000 0.801 19 E CB -0.006 29.693 29.700 -0.002 0.000 0.746 19 E HN 0.481 nan 8.360 nan 0.000 0.450 20 A N 1.191 124.018 122.820 0.011 0.000 1.877 20 A HA -0.209 4.111 4.320 0.000 0.000 0.216 20 A C 2.065 179.674 177.584 0.042 0.000 1.186 20 A CA 1.783 53.830 52.037 0.016 0.000 0.620 20 A CB -0.412 18.594 19.000 0.009 0.000 0.822 20 A HN 0.160 nan 8.150 nan 0.000 0.443 21 K N -0.485 119.952 120.400 0.062 0.000 2.063 21 K HA -0.082 4.238 4.320 0.000 0.000 0.208 21 K C 1.878 178.638 176.600 0.267 0.000 1.048 21 K CA 1.538 57.915 56.287 0.149 0.000 0.928 21 K CB -0.384 32.183 32.500 0.112 0.000 0.713 21 K HN 0.475 nan 8.250 nan 0.000 0.442 22 L N 0.435 121.767 121.223 0.182 0.000 2.072 22 L HA -0.147 4.193 4.340 0.000 0.000 0.205 22 L C 2.658 179.698 176.870 0.282 0.000 1.079 22 L CA 1.558 56.562 54.840 0.274 0.000 0.752 22 L CB -0.825 41.285 42.059 0.085 0.000 0.906 22 L HN 0.365 nan 8.230 nan 0.000 0.436 23 T N -2.964 111.666 114.554 0.127 0.000 2.995 23 T HA 0.010 4.360 4.350 0.000 0.000 0.269 23 T C 1.850 176.472 174.700 -0.129 0.000 1.091 23 T CA 0.690 62.812 62.100 0.037 0.000 1.128 23 T CB -0.169 68.706 68.868 0.011 0.000 0.891 23 T HN 0.270 nan 8.240 nan 0.000 0.492 24 A N 1.723 124.488 122.820 -0.091 0.000 2.015 24 A HA -0.001 4.319 4.320 0.000 0.000 0.219 24 A C 2.081 179.486 177.584 -0.297 0.000 1.163 24 A CA 0.913 52.827 52.037 -0.205 0.000 0.646 24 A CB -0.259 18.699 19.000 -0.070 0.000 0.806 24 A HN 0.423 nan 8.150 nan 0.000 0.448 25 E N -1.365 118.776 120.200 -0.099 0.000 2.419 25 E HA 0.188 4.538 4.350 0.000 0.000 0.190 25 E C -0.826 175.757 176.600 -0.029 0.000 1.040 25 E CA -0.415 55.949 56.400 -0.060 0.000 0.900 25 E CB -0.397 29.303 29.700 -0.001 0.000 1.054 25 E HN 0.576 nan 8.360 nan 0.000 0.462 26 Y N -2.074 118.205 120.300 -0.035 0.000 4.490 26 Y HA -0.314 4.236 4.550 0.000 0.000 0.233 26 Y C -0.168 175.638 175.900 -0.157 0.000 1.101 26 Y CA 0.185 58.228 58.100 -0.095 0.000 2.010 26 Y CB -3.014 35.365 38.460 -0.135 0.000 1.622 26 Y HN 0.161 nan 8.280 nan 0.000 0.675 27 Y N 0.532 120.909 120.300 0.127 0.000 2.326 27 Y HA 0.286 4.836 4.550 0.000 0.000 0.333 27 Y C 0.977 176.922 175.900 0.075 0.000 1.240 27 Y CA -0.655 57.507 58.100 0.103 0.000 1.365 27 Y CB 0.493 39.016 38.460 0.105 0.000 1.289 27 Y HN 0.134 nan 8.280 nan 0.000 0.548 28 E N 2.057 122.391 120.200 0.224 0.000 2.081 28 E HA 0.438 4.788 4.350 0.000 0.000 0.281 28 E C -1.710 174.958 176.600 0.114 0.000 0.986 28 E CA -0.397 56.084 56.400 0.135 0.000 0.796 28 E CB 0.522 30.282 29.700 0.100 0.000 1.085 28 E HN 0.419 nan 8.360 nan 0.000 0.398 29 V N 4.283 124.248 119.914 0.085 0.000 2.417 29 V HA 0.347 4.467 4.120 0.000 0.000 0.291 29 V C 0.002 176.114 176.094 0.029 0.000 1.024 29 V CA -0.645 61.687 62.300 0.053 0.000 0.861 29 V CB 1.437 33.288 31.823 0.046 0.000 0.985 29 V HN 0.758 nan 8.190 nan 0.000 0.436 30 S N 2.687 118.396 115.700 0.015 0.000 2.648 30 S HA 0.926 5.396 4.470 0.000 0.000 0.305 30 S C -0.251 174.346 174.600 -0.006 0.000 1.094 30 S CA -0.511 57.692 58.200 0.006 0.000 0.983 30 S CB 2.206 65.409 63.200 0.006 0.000 1.101 30 S HN 0.946 nan 8.310 nan 0.000 0.514 31 T N -2.354 112.195 114.554 -0.008 0.000 2.906 31 T HA 0.871 5.221 4.350 0.000 0.000 0.295 31 T C -0.725 173.965 174.700 -0.017 0.000 1.075 31 T CA -0.817 61.274 62.100 -0.016 0.000 1.005 31 T CB 1.427 70.286 68.868 -0.014 0.000 1.136 31 T HN 1.575 nan 8.240 nan 0.000 0.498 32 A N 1.534 124.341 122.820 -0.022 0.000 2.488 32 A HA 0.735 5.055 4.320 0.000 0.000 0.298 32 A C 0.017 177.586 177.584 -0.024 0.000 1.044 32 A CA -0.832 51.192 52.037 -0.021 0.000 0.693 32 A CB 1.836 20.822 19.000 -0.024 0.000 1.272 32 A HN 0.847 nan 8.150 nan 0.000 0.402 33 M N 1.027 120.615 119.600 -0.021 0.000 2.371 33 M HA 0.226 4.706 4.480 0.000 0.000 0.246 33 M C -0.301 175.985 176.300 -0.023 0.000 1.103 33 M CA 0.724 56.011 55.300 -0.022 0.000 1.010 33 M CB -0.092 32.498 32.600 -0.017 0.000 1.457 33 M HN 0.871 nan 8.290 nan 0.000 0.486 34 D N -4.197 116.189 120.400 -0.023 0.000 2.692 34 D HA 0.446 5.086 4.640 0.000 0.000 0.290 34 D C 0.763 177.049 176.300 -0.024 0.000 1.281 34 D CA -0.524 53.462 54.000 -0.023 0.000 0.804 34 D CB -0.032 40.758 40.800 -0.017 0.000 1.331 34 D HN -0.145 nan 8.370 nan 0.000 0.432 35 G N -0.602 108.185 108.800 -0.023 0.000 2.434 35 G HA2 -0.032 3.928 3.960 0.000 0.000 0.214 35 G HA3 -0.032 3.928 3.960 0.000 0.000 0.214 35 G C -0.894 173.996 174.900 -0.017 0.000 1.202 35 G CA 0.854 45.941 45.100 -0.022 0.000 0.788 35 G HN 0.485 nan 8.290 nan 0.000 0.539 36 P HA -0.088 nan 4.420 nan 0.000 0.216 36 P C 2.056 179.350 177.300 -0.010 0.000 1.153 36 P CA 1.934 65.029 63.100 -0.009 0.000 0.858 36 P CB -0.278 31.418 31.700 -0.006 0.000 0.789 37 T N -0.547 114.000 114.554 -0.012 0.000 2.684 37 T HA -0.178 4.173 4.350 0.000 0.000 0.267 37 T C 1.911 176.602 174.700 -0.015 0.000 1.036 37 T CA 1.780 63.872 62.100 -0.012 0.000 1.148 37 T CB -1.051 67.810 68.868 -0.013 0.000 0.863 37 T HN 0.069 nan 8.240 nan 0.000 0.436 38 A N 1.165 123.973 122.820 -0.020 0.000 1.902 38 A HA -0.007 4.313 4.320 0.000 0.000 0.217 38 A C 2.322 179.892 177.584 -0.023 0.000 1.181 38 A CA 1.278 53.300 52.037 -0.025 0.000 0.623 38 A CB -0.866 18.115 19.000 -0.033 0.000 0.818 38 A HN 0.483 nan 8.150 nan 0.000 0.443 39 L N -0.904 120.307 121.223 -0.019 0.000 2.056 39 L HA -0.162 4.178 4.340 0.000 0.000 0.207 39 L C 3.083 179.945 176.870 -0.012 0.000 1.078 39 L CA 1.015 55.845 54.840 -0.017 0.000 0.749 39 L CB -0.545 41.508 42.059 -0.012 0.000 0.901 39 L HN 0.425 nan 8.230 nan 0.000 0.433 40 A N -0.211 122.604 122.820 -0.009 0.000 1.902 40 A HA -0.203 4.117 4.320 0.000 0.000 0.217 40 A C 2.306 179.887 177.584 -0.006 0.000 1.181 40 A CA 1.688 53.721 52.037 -0.006 0.000 0.623 40 A CB -0.435 18.562 19.000 -0.004 0.000 0.818 40 A HN 0.334 nan 8.150 nan 0.000 0.443 41 M N -0.711 118.883 119.600 -0.009 0.000 2.200 41 M HA -0.068 4.412 4.480 0.000 0.000 0.265 41 M C 2.523 178.816 176.300 -0.011 0.000 1.066 41 M CA 1.206 56.501 55.300 -0.008 0.000 1.127 41 M CB -0.344 32.250 32.600 -0.011 0.000 1.379 41 M HN 0.473 nan 8.290 nan 0.000 0.420 42 A N 0.522 123.331 122.820 -0.019 0.000 1.902 42 A HA -0.063 4.257 4.320 0.000 0.000 0.217 42 A C 2.356 179.931 177.584 -0.016 0.000 1.181 42 A CA 1.947 53.968 52.037 -0.027 0.000 0.623 42 A CB -0.914 18.061 19.000 -0.041 0.000 0.818 42 A HN 0.484 nan 8.150 nan 0.000 0.443 43 A N -0.583 122.232 122.820 -0.008 0.000 1.930 43 A HA -0.126 4.194 4.320 0.000 0.000 0.217 43 A C 2.274 179.864 177.584 0.010 0.000 1.175 43 A CA 1.632 53.672 52.037 0.004 0.000 0.627 43 A CB -0.440 18.563 19.000 0.004 0.000 0.815 43 A HN 0.547 nan 8.150 nan 0.000 0.443 44 R N -0.688 119.815 120.500 0.006 0.000 2.075 44 R HA -0.104 4.236 4.340 0.000 0.000 0.226 44 R C 0.819 177.126 176.300 0.012 0.000 1.114 44 R CA 1.697 57.802 56.100 0.009 0.000 0.972 44 R CB -0.126 30.177 30.300 0.005 0.000 0.869 44 R HN 0.398 nan 8.270 nan 0.000 0.437 45 D N 0.175 120.580 120.400 0.010 0.000 2.355 45 D HA 0.083 4.723 4.640 0.000 0.000 0.206 45 D C 0.428 176.740 176.300 0.019 0.000 1.010 45 D CA 0.237 54.244 54.000 0.013 0.000 0.875 45 D CB 0.252 41.057 40.800 0.009 0.000 0.966 45 D HN 0.167 nan 8.370 nan 0.000 0.512 46 L N 1.259 122.492 121.223 0.017 0.000 3.746 46 L HA -0.153 4.187 4.340 0.000 0.000 0.542 46 L C -2.096 174.783 176.870 0.015 0.000 1.268 46 L CA -0.543 54.313 54.840 0.027 0.000 0.818 46 L CB -1.519 40.586 42.059 0.078 0.000 1.472 46 L HN 0.080 nan 8.230 nan 0.000 0.843 47 P HA 0.027 nan 4.420 nan 0.000 0.271 47 P C 0.430 177.718 177.300 -0.020 0.000 1.233 47 P CA -0.142 62.952 63.100 -0.009 0.000 0.789 47 P CB 0.866 32.551 31.700 -0.025 0.000 0.951 48 D N -0.120 120.282 120.400 0.003 0.000 2.137 48 D HA 0.031 4.671 4.640 0.000 0.000 0.202 48 D C 1.081 177.359 176.300 -0.037 0.000 0.970 48 D CA 1.357 55.359 54.000 0.004 0.000 0.837 48 D CB 0.174 41.001 40.800 0.045 0.000 0.981 48 D HN 0.486 nan 8.370 nan 0.000 0.475 49 I N -2.922 117.623 120.570 -0.043 0.000 3.095 49 I HA 0.468 4.638 4.170 0.000 0.000 0.310 49 I C -1.481 174.589 176.117 -0.078 0.000 1.196 49 I CA -1.083 60.175 61.300 -0.071 0.000 0.985 49 I CB 2.721 40.681 38.000 -0.067 0.000 1.250 49 I HN -0.353 nan 8.210 nan 0.000 0.446 50 I N 4.037 124.553 120.570 -0.089 0.000 2.418 50 I HA 0.373 4.543 4.170 0.000 0.000 0.287 50 I C -1.264 174.797 176.117 -0.092 0.000 1.008 50 I CA -0.714 60.534 61.300 -0.085 0.000 1.104 50 I CB 1.887 39.837 38.000 -0.084 0.000 1.264 50 I HN 0.351 nan 8.210 nan 0.000 0.438 51 L N 7.309 128.477 121.223 -0.092 0.000 2.264 51 L HA 0.496 4.836 4.340 0.000 0.000 0.289 51 L C -0.529 176.290 176.870 -0.085 0.000 1.044 51 L CA -0.101 54.681 54.840 -0.096 0.000 0.807 51 L CB 1.114 43.109 42.059 -0.107 0.000 1.192 51 L HN 0.458 nan 8.230 nan 0.000 0.425 52 L N 3.033 124.205 121.223 -0.086 0.000 2.404 52 L HA 0.409 4.749 4.340 0.000 0.000 0.272 52 L C -0.818 175.992 176.870 -0.100 0.000 0.980 52 L CA -0.661 54.124 54.840 -0.090 0.000 0.836 52 L CB 2.065 44.067 42.059 -0.095 0.000 1.238 52 L HN 0.545 nan 8.230 nan 0.000 0.408 53 D N 1.791 122.130 120.400 -0.101 0.000 2.350 53 D HA 0.138 4.778 4.640 0.000 0.000 0.249 53 D C 1.215 177.405 176.300 -0.183 0.000 1.119 53 D CA -0.229 53.704 54.000 -0.112 0.000 0.886 53 D CB 1.651 42.399 40.800 -0.086 0.000 1.195 53 D HN 0.365 nan 8.370 nan 0.000 0.437 54 V N 1.908 121.678 119.914 -0.240 0.000 2.548 54 V HA 0.028 4.148 4.120 0.000 0.000 0.249 54 V C 1.087 176.983 176.094 -0.330 0.000 1.055 54 V CA 0.791 62.803 62.300 -0.479 0.000 1.065 54 V CB -0.543 30.910 31.823 -0.616 0.000 0.681 54 V HN 0.546 nan 8.190 nan 0.000 0.462 55 M N 1.683 121.185 119.600 -0.163 0.000 2.094 55 M HA 0.571 5.051 4.480 0.000 0.000 0.348 55 M C -0.856 175.402 176.300 -0.070 0.000 1.267 55 M CA 0.533 55.782 55.300 -0.084 0.000 1.125 55 M CB 0.824 33.398 32.600 -0.043 0.000 1.527 55 M HN 0.372 nan 8.290 nan 0.000 0.447 56 M N 5.369 124.935 119.600 -0.057 0.000 2.421 56 M HA 0.467 4.947 4.480 0.000 0.000 0.287 56 M C -2.470 173.818 176.300 -0.020 0.000 1.183 56 M CA -1.633 53.643 55.300 -0.040 0.000 0.916 56 M CB 2.812 35.382 32.600 -0.049 0.000 1.701 56 M HN 0.316 nan 8.290 nan 0.000 0.470 57 P HA 0.293 nan 4.420 nan 0.000 0.275 57 P C 0.602 177.900 177.300 -0.003 0.000 1.227 57 P CA 0.646 63.743 63.100 -0.004 0.000 0.781 57 P CB 1.205 32.903 31.700 -0.005 0.000 0.906 58 G N 2.516 111.318 108.800 0.003 0.000 4.655 58 G HA2 -0.290 3.670 3.960 0.000 0.000 0.220 58 G HA3 -0.290 3.670 3.960 0.000 0.000 0.220 58 G C -0.017 174.888 174.900 0.008 0.000 1.403 58 G CA 0.453 45.556 45.100 0.005 0.000 0.931 58 G HN 0.707 nan 8.290 nan 0.000 0.654 59 M N 2.721 122.322 119.600 0.003 0.000 2.106 59 M HA 0.476 4.956 4.480 0.000 0.000 0.288 59 M C -0.756 175.540 176.300 -0.007 0.000 0.941 59 M CA -0.611 54.692 55.300 0.005 0.000 0.934 59 M CB 1.265 33.866 32.600 0.002 0.000 1.551 59 M HN 0.571 nan 8.290 nan 0.000 0.437 60 D N 3.080 123.483 120.400 0.005 0.000 2.411 60 D HA 0.342 4.982 4.640 0.000 0.000 0.251 60 D C 1.192 177.437 176.300 -0.092 0.000 1.201 60 D CA -0.237 53.741 54.000 -0.037 0.000 0.996 60 D CB 0.545 41.351 40.800 0.011 0.000 1.101 60 D HN 0.634 nan 8.370 nan 0.000 0.504 61 G N -0.710 107.946 108.800 -0.240 0.000 2.432 61 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 61 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 61 G C 1.111 175.873 174.900 -0.230 0.000 1.135 61 G CA 0.390 45.322 45.100 -0.280 0.000 0.767 61 G HN 0.424 nan 8.290 nan 0.000 0.550 62 F N 1.490 121.451 119.950 0.017 0.000 2.102 62 F HA -0.029 4.498 4.527 0.000 0.000 0.298 62 F C 3.034 178.840 175.800 0.011 0.000 1.105 62 F CA 1.505 59.517 58.000 0.020 0.000 1.239 62 F CB -1.198 37.816 39.000 0.024 0.000 0.991 62 F HN 0.011 nan 8.300 nan 0.000 0.474 63 T N 0.089 114.747 114.554 0.173 0.000 2.684 63 T HA -0.154 4.196 4.350 0.000 0.000 0.267 63 T C 2.301 177.030 174.700 0.049 0.000 1.036 63 T CA 1.596 63.752 62.100 0.094 0.000 1.148 63 T CB -0.702 68.207 68.868 0.067 0.000 0.863 63 T HN 0.035 nan 8.240 nan 0.000 0.436 64 V N 0.784 120.709 119.914 0.017 0.000 2.255 64 V HA -0.235 3.885 4.120 0.000 0.000 0.247 64 V C 2.836 178.930 176.094 -0.001 0.000 1.051 64 V CA 1.687 63.984 62.300 -0.006 0.000 1.018 64 V CB -0.883 30.920 31.823 -0.034 0.000 0.641 64 V HN 0.686 nan 8.190 nan 0.000 0.445 65 C N 0.053 119.357 119.300 0.006 0.000 2.393 65 C HA -0.216 4.244 4.460 0.000 0.000 0.276 65 C C 3.001 178.008 174.990 0.028 0.000 1.215 65 C CA 1.744 60.770 59.018 0.014 0.000 1.743 65 C CB -1.069 26.698 27.740 0.044 0.000 2.044 65 C HN 0.531 nan 8.230 nan 0.000 0.464 66 R N 0.216 120.749 120.500 0.054 0.000 2.083 66 R HA -0.145 4.196 4.340 0.000 0.000 0.237 66 R C 2.432 178.747 176.300 0.025 0.000 1.137 66 R CA 1.947 58.073 56.100 0.044 0.000 0.951 66 R CB -0.254 30.079 30.300 0.055 0.000 0.851 66 R HN 0.575 nan 8.270 nan 0.000 0.434 67 K N 0.269 120.682 120.400 0.021 0.000 2.097 67 K HA -0.127 4.193 4.320 0.000 0.000 0.206 67 K C 2.035 178.636 176.600 0.002 0.000 1.049 67 K CA 1.099 57.392 56.287 0.011 0.000 0.933 67 K CB -0.097 32.409 32.500 0.009 0.000 0.717 67 K HN 0.170 nan 8.250 nan 0.000 0.442 68 L N 0.874 122.094 121.223 -0.006 0.000 2.131 68 L HA -0.198 4.142 4.340 0.000 0.000 0.210 68 L C 2.059 178.920 176.870 -0.016 0.000 1.092 68 L CA 1.059 55.886 54.840 -0.020 0.000 0.759 68 L CB -0.185 41.852 42.059 -0.038 0.000 0.903 68 L HN 0.068 nan 8.230 nan 0.000 0.435 69 K N -0.630 119.768 120.400 -0.004 0.000 2.305 69 K HA -0.031 4.289 4.320 0.000 0.000 0.199 69 K C 1.389 177.996 176.600 0.012 0.000 1.047 69 K CA 0.657 56.946 56.287 0.004 0.000 0.976 69 K CB -0.149 32.357 32.500 0.011 0.000 0.765 69 K HN 0.239 nan 8.250 nan 0.000 0.474 70 D N 1.289 121.695 120.400 0.011 0.000 2.183 70 D HA -0.106 4.534 4.640 0.000 0.000 0.203 70 D C 0.406 176.714 176.300 0.013 0.000 0.969 70 D CA 0.834 54.841 54.000 0.012 0.000 0.842 70 D CB -0.071 40.736 40.800 0.012 0.000 0.957 70 D HN 0.102 nan 8.370 nan 0.000 0.484 71 D N 0.575 120.981 120.400 0.011 0.000 2.343 71 D HA 0.017 4.657 4.640 0.000 0.000 0.255 71 D C -1.538 174.777 176.300 0.024 0.000 1.187 71 D CA -1.746 52.263 54.000 0.014 0.000 0.875 71 D CB 1.894 42.700 40.800 0.009 0.000 1.136 71 D HN -0.021 nan 8.370 nan 0.000 0.469 72 P HA -0.092 nan 4.420 nan 0.000 0.222 72 P C 1.114 178.453 177.300 0.065 0.000 1.147 72 P CA 0.780 63.903 63.100 0.038 0.000 0.790 72 P CB 0.305 32.020 31.700 0.024 0.000 0.780 73 T N -0.600 113.990 114.554 0.061 0.000 2.904 73 T HA -0.050 4.300 4.350 0.000 0.000 0.267 73 T C 1.636 176.420 174.700 0.141 0.000 1.059 73 T CA 2.118 64.272 62.100 0.089 0.000 1.137 73 T CB -0.579 68.320 68.868 0.053 0.000 0.879 73 T HN 0.356 nan 8.240 nan 0.000 0.467 74 T N -0.947 113.641 114.554 0.058 0.000 3.010 74 T HA 0.274 4.624 4.350 0.000 0.000 0.257 74 T C 1.656 176.292 174.700 -0.107 0.000 1.020 74 T CA -0.305 61.759 62.100 -0.060 0.000 0.938 74 T CB 0.096 68.927 68.868 -0.062 0.000 1.049 74 T HN 0.151 nan 8.240 nan 0.000 0.522 75 R N 1.655 122.160 120.500 0.009 0.000 2.140 75 R HA -0.280 4.060 4.340 0.000 0.000 0.250 75 R C 2.277 178.577 176.300 0.000 0.000 1.150 75 R CA 2.556 58.666 56.100 0.016 0.000 0.966 75 R CB -0.552 29.785 30.300 0.061 0.000 0.869 75 R HN 0.861 nan 8.270 nan 0.000 0.445 76 H N -1.635 117.420 119.070 -0.025 0.000 2.546 76 H HA 0.148 4.704 4.556 0.000 0.000 0.277 76 H C 0.276 175.558 175.328 -0.078 0.000 1.004 76 H CA 0.227 56.249 56.048 -0.044 0.000 1.231 76 H CB -0.153 29.585 29.762 -0.039 0.000 1.382 76 H HN 0.149 nan 8.280 nan 0.000 0.580 77 I N 3.095 123.362 120.570 -0.505 0.000 2.352 77 I HA 0.179 4.349 4.170 0.000 0.000 0.290 77 I C -2.132 173.866 176.117 -0.198 0.000 1.036 77 I CA -2.398 58.669 61.300 -0.389 0.000 1.336 77 I CB 1.001 38.765 38.000 -0.393 0.000 1.407 77 I HN 0.045 nan 8.210 nan 0.000 0.497 78 P HA 0.025 nan 4.420 nan 0.000 0.264 78 P C -0.783 176.458 177.300 -0.098 0.000 1.193 78 P CA 0.082 63.125 63.100 -0.095 0.000 0.763 78 P CB 0.476 32.141 31.700 -0.059 0.000 0.810 79 V N 5.132 124.988 119.914 -0.097 0.000 2.448 79 V HA 0.260 4.380 4.120 0.000 0.000 0.295 79 V C 0.138 176.147 176.094 -0.142 0.000 1.025 79 V CA -0.670 61.566 62.300 -0.107 0.000 0.859 79 V CB 2.160 33.928 31.823 -0.092 0.000 0.988 79 V HN 0.198 nan 8.190 nan 0.000 0.431 80 V N 6.445 126.277 119.914 -0.136 0.000 2.394 80 V HA 0.445 4.565 4.120 0.000 0.000 0.282 80 V C -0.031 175.989 176.094 -0.123 0.000 1.031 80 V CA -0.486 61.716 62.300 -0.162 0.000 0.881 80 V CB 1.557 33.305 31.823 -0.124 0.000 0.982 80 V HN 0.626 nan 8.190 nan 0.000 0.451 81 L N 5.560 126.713 121.223 -0.117 0.000 2.312 81 L HA 0.497 4.837 4.340 0.000 0.000 0.281 81 L C -0.448 176.476 176.870 0.091 0.000 1.070 81 L CA -0.589 54.258 54.840 0.011 0.000 0.805 81 L CB 1.276 43.419 42.059 0.140 0.000 1.174 81 L HN 0.406 nan 8.230 nan 0.000 0.434 82 I N 2.431 123.012 120.570 0.018 0.000 2.297 82 I HA 0.240 4.410 4.170 0.000 0.000 0.291 82 I C 0.648 176.777 176.117 0.019 0.000 1.033 82 I CA -0.143 61.166 61.300 0.016 0.000 1.253 82 I CB 0.711 38.692 38.000 -0.031 0.000 1.396 82 I HN 0.599 nan 8.210 nan 0.000 0.476 83 T N 2.672 117.255 114.554 0.049 0.000 2.948 83 T HA 0.849 5.199 4.350 0.000 0.000 0.285 83 T C 0.284 174.987 174.700 0.005 0.000 1.019 83 T CA -0.767 61.350 62.100 0.029 0.000 1.013 83 T CB 2.106 70.988 68.868 0.023 0.000 1.117 83 T HN 0.601 nan 8.240 nan 0.000 0.533 84 A N 0.515 123.337 122.820 0.002 0.000 2.267 84 A HA 0.573 4.893 4.320 0.000 0.000 0.271 84 A C 1.537 179.114 177.584 -0.011 0.000 1.131 84 A CA -0.693 51.342 52.037 -0.004 0.000 0.818 84 A CB -0.367 18.633 19.000 -0.000 0.000 1.118 84 A HN 0.997 nan 8.150 nan 0.000 0.501 85 L N -0.693 120.523 121.223 -0.012 0.000 1.970 85 L HA -0.133 4.207 4.340 0.000 0.000 0.212 85 L C 0.811 177.668 176.870 -0.022 0.000 1.071 85 L CA 1.887 56.718 54.840 -0.015 0.000 0.751 85 L CB -0.110 41.941 42.059 -0.012 0.000 0.889 85 L HN 0.785 nan 8.230 nan 0.000 0.432 86 D N -0.180 120.208 120.400 -0.019 0.000 2.517 86 D HA 0.140 4.780 4.640 0.000 0.000 0.220 86 D C 0.504 176.787 176.300 -0.029 0.000 1.158 86 D CA 0.202 54.187 54.000 -0.025 0.000 0.992 86 D CB 0.567 41.356 40.800 -0.018 0.000 1.058 86 D HN 0.267 nan 8.370 nan 0.000 0.516 87 G N 3.047 111.818 108.800 -0.048 0.000 3.805 87 G HA2 -0.018 3.942 3.960 0.000 0.000 0.290 87 G HA3 -0.018 3.942 3.960 0.000 0.000 0.290 87 G C 1.256 176.094 174.900 -0.104 0.000 1.077 87 G CA -0.418 44.645 45.100 -0.061 0.000 0.852 87 G HN 0.357 nan 8.290 nan 0.000 0.531 88 R N 0.257 120.705 120.500 -0.086 0.000 2.070 88 R HA -0.057 4.283 4.340 0.000 0.000 0.233 88 R C 2.615 178.856 176.300 -0.098 0.000 1.137 88 R CA 1.850 57.889 56.100 -0.101 0.000 0.945 88 R CB -0.562 29.696 30.300 -0.069 0.000 0.845 88 R HN 0.288 nan 8.270 nan 0.000 0.430 89 G N 0.761 109.521 108.800 -0.067 0.000 2.469 89 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 89 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 89 G C 0.897 175.752 174.900 -0.075 0.000 1.150 89 G CA 1.229 46.288 45.100 -0.068 0.000 0.763 89 G HN 0.371 nan 8.290 nan 0.000 0.561 90 D N 0.320 120.715 120.400 -0.009 0.000 2.117 90 D HA -0.047 4.593 4.640 0.000 0.000 0.197 90 D C 2.711 179.048 176.300 0.061 0.000 0.987 90 D CA 0.673 54.757 54.000 0.139 0.000 0.829 90 D CB -0.236 40.681 40.800 0.194 0.000 0.961 90 D HN 0.269 nan 8.370 nan 0.000 0.460 91 R N 0.009 120.388 120.500 -0.201 0.000 2.092 91 R HA 0.032 4.372 4.340 0.000 0.000 0.231 91 R C 2.505 178.712 176.300 -0.154 0.000 1.119 91 R CA 0.563 56.343 56.100 -0.533 0.000 0.970 91 R CB -0.172 29.626 30.300 -0.837 0.000 0.864 91 R HN 0.244 nan 8.270 nan 0.000 0.440 92 I N 0.521 121.024 120.570 -0.111 0.000 2.202 92 I HA -0.289 3.881 4.170 0.000 0.000 0.242 92 I C 2.709 178.799 176.117 -0.046 0.000 1.091 92 I CA 1.313 62.581 61.300 -0.053 0.000 1.368 92 I CB -0.278 37.681 38.000 -0.070 0.000 1.058 92 I HN 0.249 nan 8.210 nan 0.000 0.410 93 Q N 0.757 120.473 119.800 -0.140 0.000 2.167 93 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 93 Q C 2.228 178.167 176.000 -0.101 0.000 0.970 93 Q CA 1.545 57.176 55.803 -0.286 0.000 0.855 93 Q CB -0.168 28.111 28.738 -0.764 0.000 0.911 93 Q HN 0.590 nan 8.270 nan 0.000 0.438 94 G N 0.732 109.651 108.800 0.197 0.000 2.418 94 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 94 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 94 G C 1.263 176.364 174.900 0.336 0.000 1.158 94 G CA 0.467 45.865 45.100 0.497 0.000 0.771 94 G HN 0.233 nan 8.290 nan 0.000 0.545 95 L N 1.643 123.058 121.223 0.320 0.000 2.017 95 L HA -0.058 4.282 4.340 0.000 0.000 0.208 95 L C 2.972 179.905 176.870 0.105 0.000 1.073 95 L CA 2.164 57.126 54.840 0.204 0.000 0.745 95 L CB -0.995 41.175 42.059 0.185 0.000 0.894 95 L HN 0.653 nan 8.230 nan 0.000 0.432 96 E N -1.296 118.944 120.200 0.067 0.000 2.347 96 E HA -0.121 4.229 4.350 0.000 0.000 0.196 96 E C 1.534 178.158 176.600 0.040 0.000 1.008 96 E CA 1.161 57.581 56.400 0.032 0.000 0.852 96 E CB -0.279 29.418 29.700 -0.004 0.000 0.783 96 E HN 0.537 nan 8.360 nan 0.000 0.505 97 S N -0.512 115.232 115.700 0.074 0.000 2.575 97 S HA 0.377 4.847 4.470 0.000 0.000 0.215 97 S C 1.453 176.101 174.600 0.080 0.000 0.966 97 S CA 0.011 58.266 58.200 0.093 0.000 0.911 97 S CB 0.750 64.053 63.200 0.171 0.000 0.780 97 S HN 0.531 nan 8.310 nan 0.000 0.514 98 G N 0.650 109.490 108.800 0.067 0.000 2.175 98 G HA2 0.049 4.009 3.960 0.000 0.000 0.182 98 G HA3 0.049 4.009 3.960 0.000 0.000 0.182 98 G C 0.173 175.075 174.900 0.003 0.000 1.003 98 G CA -0.363 44.758 45.100 0.035 0.000 0.666 98 G HN 1.007 nan 8.290 nan 0.000 0.506 99 A N 0.323 123.138 122.820 -0.008 0.000 2.445 99 A HA 0.729 5.049 4.320 0.000 0.000 0.242 99 A C 1.503 178.975 177.584 -0.187 0.000 1.075 99 A CA 1.225 53.186 52.037 -0.127 0.000 0.777 99 A CB 0.581 19.448 19.000 -0.221 0.000 1.013 99 A HN 0.821 nan 8.150 nan 0.000 0.493 100 S N 0.016 115.593 115.700 -0.205 0.000 2.439 100 S HA 0.084 4.554 4.470 0.000 0.000 0.224 100 S C 0.509 174.962 174.600 -0.246 0.000 1.029 100 S CA 0.863 58.976 58.200 -0.146 0.000 0.946 100 S CB -0.068 63.097 63.200 -0.058 0.000 0.797 100 S HN 0.869 nan 8.310 nan 0.000 0.504 101 D N -2.015 118.113 120.400 -0.453 0.000 2.865 101 D HA 0.437 5.077 4.640 0.000 0.000 0.343 101 D C -1.918 173.893 176.300 -0.816 0.000 1.372 101 D CA -0.446 53.243 54.000 -0.518 0.000 0.862 101 D CB 0.953 41.647 40.800 -0.176 0.000 1.425 101 D HN 0.021 nan 8.370 nan 0.000 0.501 102 F N -0.100 119.849 119.950 -0.001 0.000 2.629 102 F HA 0.695 5.222 4.527 0.000 0.000 0.316 102 F C -0.574 175.212 175.800 -0.022 0.000 1.081 102 F CA -0.742 57.254 58.000 -0.007 0.000 0.954 102 F CB 1.386 40.390 39.000 0.007 0.000 1.337 102 F HN 0.054 nan 8.300 nan 0.000 0.474 103 L N 0.726 122.064 121.223 0.191 0.000 2.445 103 L HA 0.638 4.978 4.340 0.000 0.000 0.262 103 L C -0.672 176.236 176.870 0.064 0.000 0.974 103 L CA -0.471 54.415 54.840 0.076 0.000 0.822 103 L CB 2.487 44.547 42.059 0.002 0.000 1.339 103 L HN 0.595 nan 8.230 nan 0.000 0.409 104 T N 2.381 116.953 114.554 0.029 0.000 2.794 104 T HA 0.473 4.823 4.350 0.000 0.000 0.280 104 T C -0.091 174.607 174.700 -0.004 0.000 0.987 104 T CA -0.723 61.383 62.100 0.011 0.000 0.993 104 T CB 1.212 70.082 68.868 0.003 0.000 0.939 104 T HN 0.299 nan 8.240 nan 0.000 0.449 105 K N 3.566 123.961 120.400 -0.008 0.000 2.218 105 K HA 0.335 4.656 4.320 0.000 0.000 0.276 105 K C -2.160 174.434 176.600 -0.011 0.000 1.022 105 K CA -1.675 54.603 56.287 -0.014 0.000 0.946 105 K CB 0.464 32.955 32.500 -0.016 0.000 1.000 105 K HN 0.362 nan 8.250 nan 0.000 0.468 106 P HA 0.116 nan 4.420 nan 0.000 0.275 106 P C -0.346 176.944 177.300 -0.017 0.000 1.228 106 P CA -0.105 62.987 63.100 -0.014 0.000 0.786 106 P CB 0.573 32.267 31.700 -0.010 0.000 0.927 107 I N 2.309 122.863 120.570 -0.026 0.000 2.533 107 I HA 0.035 4.205 4.170 0.000 0.000 0.284 107 I C 1.016 177.115 176.117 -0.031 0.000 1.109 107 I CA 0.202 61.479 61.300 -0.038 0.000 1.412 107 I CB 0.177 38.138 38.000 -0.064 0.000 1.396 107 I HN 0.300 nan 8.210 nan 0.000 0.543 108 D N 6.064 126.448 120.400 -0.026 0.000 2.295 108 D HA 0.034 4.674 4.640 0.000 0.000 0.248 108 D C 0.535 176.825 176.300 -0.017 0.000 1.154 108 D CA -0.270 53.725 54.000 -0.008 0.000 0.857 108 D CB 1.326 42.128 40.800 0.003 0.000 1.117 108 D HN 0.413 nan 8.370 nan 0.000 0.468 109 D N 2.819 123.230 120.400 0.019 0.000 2.123 109 D HA -0.142 4.498 4.640 0.000 0.000 0.196 109 D C 2.044 178.435 176.300 0.153 0.000 0.992 109 D CA 0.904 54.944 54.000 0.065 0.000 0.833 109 D CB 0.209 41.120 40.800 0.184 0.000 0.954 109 D HN 0.267 nan 8.370 nan 0.000 0.455 110 V N 0.902 120.898 119.914 0.137 0.000 2.358 110 V HA -0.235 3.885 4.120 0.000 0.000 0.246 110 V C 2.386 178.542 176.094 0.103 0.000 1.047 110 V CA 1.159 63.549 62.300 0.151 0.000 1.035 110 V CB -0.328 31.554 31.823 0.098 0.000 0.658 110 V HN 0.197 nan 8.190 nan 0.000 0.452 111 M N -0.678 118.948 119.600 0.042 0.000 2.086 111 M HA -0.133 4.347 4.480 0.000 0.000 0.261 111 M C 2.248 178.527 176.300 -0.034 0.000 1.067 111 M CA 1.673 56.981 55.300 0.013 0.000 1.116 111 M CB -1.536 31.064 32.600 0.001 0.000 1.348 111 M HN 0.386 nan 8.290 nan 0.000 0.407 112 L N 0.450 121.599 121.223 -0.123 0.000 1.978 112 L HA -0.209 4.131 4.340 0.000 0.000 0.218 112 L C 2.140 178.822 176.870 -0.314 0.000 1.075 112 L CA 2.180 56.838 54.840 -0.303 0.000 0.767 112 L CB -1.071 40.664 42.059 -0.541 0.000 0.890 112 L HN 0.130 nan 8.230 nan 0.000 0.434 113 F N -0.487 119.460 119.950 -0.005 0.000 2.293 113 F HA 0.096 4.623 4.527 0.000 0.000 0.297 113 F C 2.440 178.255 175.800 0.025 0.000 1.089 113 F CA 0.833 58.840 58.000 0.012 0.000 1.377 113 F CB -1.287 37.746 39.000 0.056 0.000 1.051 113 F HN 0.188 nan 8.300 nan 0.000 0.511 114 A N 0.180 123.105 122.820 0.175 0.000 1.883 114 A HA -0.242 4.078 4.320 0.000 0.000 0.217 114 A C 2.252 179.877 177.584 0.070 0.000 1.186 114 A CA 1.968 54.072 52.037 0.111 0.000 0.624 114 A CB -0.642 18.406 19.000 0.079 0.000 0.822 114 A HN 0.227 nan 8.150 nan 0.000 0.444 115 R N -0.545 119.970 120.500 0.026 0.000 2.075 115 R HA -0.040 4.300 4.340 0.000 0.000 0.232 115 R C 1.924 178.219 176.300 -0.009 0.000 1.126 115 R CA 1.713 57.811 56.100 -0.004 0.000 0.963 115 R CB -0.823 29.454 30.300 -0.039 0.000 0.858 115 R HN 0.301 nan 8.270 nan 0.000 0.435 116 V N 0.485 120.380 119.914 -0.031 0.000 2.358 116 V HA -0.176 3.944 4.120 0.000 0.000 0.246 116 V C 2.323 178.449 176.094 0.053 0.000 1.047 116 V CA 1.880 64.147 62.300 -0.056 0.000 1.035 116 V CB -0.423 31.279 31.823 -0.202 0.000 0.658 116 V HN 0.312 nan 8.190 nan 0.000 0.452 117 R N -0.138 120.440 120.500 0.130 0.000 2.073 117 R HA -0.162 4.178 4.340 0.000 0.000 0.234 117 R C 2.698 179.070 176.300 0.120 0.000 1.134 117 R CA 1.689 57.888 56.100 0.166 0.000 0.952 117 R CB -0.632 29.771 30.300 0.173 0.000 0.850 117 R HN 0.509 nan 8.270 nan 0.000 0.433 118 S N 0.939 116.693 115.700 0.090 0.000 2.353 118 S HA -0.119 4.351 4.470 0.000 0.000 0.222 118 S C 1.950 176.614 174.600 0.107 0.000 1.035 118 S CA 1.217 59.462 58.200 0.075 0.000 1.025 118 S CB -0.147 63.079 63.200 0.043 0.000 0.902 118 S HN 0.236 nan 8.310 nan 0.000 0.440 119 L N 0.493 121.777 121.223 0.100 0.000 2.217 119 L HA -0.019 4.321 4.340 0.000 0.000 0.211 119 L C 2.779 179.727 176.870 0.129 0.000 1.107 119 L CA 1.161 56.086 54.840 0.142 0.000 0.783 119 L CB -0.883 41.219 42.059 0.072 0.000 0.919 119 L HN 0.331 nan 8.230 nan 0.000 0.442 120 T N -0.586 114.033 114.554 0.108 0.000 2.684 120 T HA -0.230 4.120 4.350 0.000 0.000 0.267 120 T C 2.095 176.871 174.700 0.126 0.000 1.036 120 T CA 1.348 63.518 62.100 0.117 0.000 1.148 120 T CB -0.137 68.830 68.868 0.164 0.000 0.863 120 T HN 0.229 nan 8.240 nan 0.000 0.436 121 R N -0.429 120.156 120.500 0.142 0.000 2.091 121 R HA -0.086 4.254 4.340 0.000 0.000 0.238 121 R C 2.235 178.655 176.300 0.201 0.000 1.136 121 R CA 1.324 57.510 56.100 0.143 0.000 0.959 121 R CB -0.412 29.961 30.300 0.122 0.000 0.856 121 R HN 0.338 nan 8.270 nan 0.000 0.437 122 F N 1.920 121.881 119.950 0.018 0.000 2.171 122 F HA -0.165 4.362 4.527 0.000 0.000 0.300 122 F C 2.074 177.886 175.800 0.021 0.000 1.090 122 F CA 1.487 59.483 58.000 -0.007 0.000 1.293 122 F CB -0.389 38.583 39.000 -0.047 0.000 1.013 122 F HN -0.149 nan 8.300 nan 0.000 0.486 123 K N 0.796 121.178 120.400 -0.031 0.000 2.097 123 K HA -0.116 4.205 4.320 0.000 0.000 0.206 123 K C 2.119 178.710 176.600 -0.014 0.000 1.049 123 K CA 1.469 57.691 56.287 -0.107 0.000 0.933 123 K CB -0.688 31.793 32.500 -0.030 0.000 0.717 123 K HN 0.412 nan 8.250 nan 0.000 0.442 124 L N -0.128 121.125 121.223 0.051 0.000 2.013 124 L HA -0.223 4.117 4.340 0.000 0.000 0.212 124 L C 2.174 179.093 176.870 0.083 0.000 1.073 124 L CA 1.477 56.358 54.840 0.068 0.000 0.753 124 L CB -0.615 41.495 42.059 0.084 0.000 0.890 124 L HN 0.017 nan 8.230 nan 0.000 0.432 125 V N -0.617 119.374 119.914 0.128 0.000 2.548 125 V HA -0.214 3.906 4.120 0.000 0.000 0.249 125 V C 2.272 178.502 176.094 0.227 0.000 1.055 125 V CA 1.294 63.714 62.300 0.200 0.000 1.065 125 V CB -0.387 31.621 31.823 0.308 0.000 0.681 125 V HN 0.301 nan 8.190 nan 0.000 0.462 126 I N 0.654 121.290 120.570 0.111 0.000 2.163 126 I HA -0.257 3.913 4.170 0.000 0.000 0.243 126 I C 2.353 178.500 176.117 0.049 0.000 1.085 126 I CA 1.811 63.171 61.300 0.100 0.000 1.347 126 I CB -0.455 37.453 38.000 -0.154 0.000 1.044 126 I HN 0.293 nan 8.210 nan 0.000 0.408 127 D N 0.305 120.717 120.400 0.020 0.000 2.117 127 D HA -0.207 4.433 4.640 0.000 0.000 0.197 127 D C 2.042 178.339 176.300 -0.006 0.000 0.987 127 D CA 1.110 55.103 54.000 -0.011 0.000 0.829 127 D CB -0.200 40.605 40.800 0.009 0.000 0.961 127 D HN 0.389 nan 8.370 nan 0.000 0.460 128 E N -0.150 120.068 120.200 0.030 0.000 2.051 128 E HA -0.161 4.189 4.350 0.000 0.000 0.192 128 E C 2.072 178.682 176.600 0.018 0.000 0.991 128 E CA 0.421 56.840 56.400 0.031 0.000 0.799 128 E CB -0.047 29.688 29.700 0.058 0.000 0.748 128 E HN 0.053 nan 8.360 nan 0.000 0.449 129 L N 1.246 122.481 121.223 0.020 0.000 2.083 129 L HA -0.147 4.193 4.340 0.000 0.000 0.209 129 L C 2.239 179.070 176.870 -0.065 0.000 1.083 129 L CA 1.650 56.467 54.840 -0.038 0.000 0.752 129 L CB -0.234 41.714 42.059 -0.186 0.000 0.899 129 L HN 0.001 nan 8.230 nan 0.000 0.433 130 R N -1.174 119.282 120.500 -0.073 0.000 2.096 130 R HA -0.160 4.180 4.340 0.000 0.000 0.235 130 R C 2.289 178.546 176.300 -0.071 0.000 1.127 130 R CA 1.563 57.605 56.100 -0.096 0.000 0.968 130 R CB -0.287 29.918 30.300 -0.157 0.000 0.861 130 R HN 0.556 nan 8.270 nan 0.000 0.440 131 Q N -0.140 119.630 119.800 -0.050 0.000 2.084 131 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 131 Q C 2.133 178.118 176.000 -0.024 0.000 0.978 131 Q CA 1.144 56.927 55.803 -0.034 0.000 0.844 131 Q CB 0.050 28.776 28.738 -0.021 0.000 0.898 131 Q HN 0.209 nan 8.270 nan 0.000 0.426 132 R N 0.951 121.442 120.500 -0.015 0.000 2.082 132 R HA -0.161 4.179 4.340 0.000 0.000 0.234 132 R C 1.949 178.244 176.300 -0.008 0.000 1.136 132 R CA 1.542 57.640 56.100 -0.004 0.000 0.935 132 R CB -0.731 29.582 30.300 0.022 0.000 0.842 132 R HN 0.441 nan 8.270 nan 0.000 0.430 133 E N 0.536 120.726 120.200 -0.017 0.000 2.209 133 E HA -0.137 4.213 4.350 0.000 0.000 0.196 133 E C 1.612 178.197 176.600 -0.026 0.000 0.993 133 E CA 1.086 57.472 56.400 -0.024 0.000 0.819 133 E CB -0.108 29.563 29.700 -0.049 0.000 0.745 133 E HN 0.356 nan 8.360 nan 0.000 0.477 134 A N 0.455 123.257 122.820 -0.030 0.000 2.239 134 A HA -0.020 4.300 4.320 0.000 0.000 0.209 134 A C 1.945 179.518 177.584 -0.018 0.000 1.171 134 A CA 0.683 52.704 52.037 -0.027 0.000 0.768 134 A CB 0.035 19.016 19.000 -0.033 0.000 0.790 134 A HN 0.066 nan 8.150 nan 0.000 0.478 135 S N -0.398 115.294 115.700 -0.014 0.000 2.452 135 S HA 0.236 4.706 4.470 0.000 0.000 0.225 135 S C 1.407 176.004 174.600 -0.007 0.000 1.057 135 S CA 0.225 58.419 58.200 -0.010 0.000 0.949 135 S CB -0.439 62.755 63.200 -0.010 0.000 0.836 135 S HN 0.691 nan 8.310 nan 0.000 0.518 136 G N 0.699 109.496 108.800 -0.005 0.000 2.554 136 G HA2 0.387 4.347 3.960 0.000 0.000 0.238 136 G HA3 0.387 4.347 3.960 0.000 0.000 0.238 136 G C 0.347 175.246 174.900 -0.002 0.000 1.259 136 G CA -0.126 44.973 45.100 -0.001 0.000 0.843 136 G HN 0.326 nan 8.290 nan 0.000 0.582 137 R N 0.647 121.147 120.500 -0.000 0.000 2.535 137 R HA -0.060 4.280 4.340 0.000 0.000 0.050 137 R C 2.263 178.567 176.300 0.005 0.000 0.816 137 R CA 0.424 56.525 56.100 0.001 0.000 2.949 137 R CB -0.456 29.844 30.300 0.000 0.000 1.256 137 R HN 0.567 nan 8.270 nan 0.000 0.520 138 R N 1.253 121.757 120.500 0.005 0.000 2.113 138 R HA -0.002 4.338 4.340 0.000 0.000 0.231 138 R C 1.095 177.402 176.300 0.011 0.000 1.129 138 R CA 2.334 58.439 56.100 0.008 0.000 0.915 138 R CB -0.375 29.929 30.300 0.006 0.000 0.837 138 R HN 0.214 nan 8.270 nan 0.000 0.430 139 M N 0.031 119.638 119.600 0.011 0.000 2.747 139 M HA 0.378 4.858 4.480 0.000 0.000 0.402 139 M C -0.070 176.240 176.300 0.017 0.000 1.238 139 M CA -0.667 54.643 55.300 0.016 0.000 0.877 139 M CB 0.676 33.286 32.600 0.017 0.000 1.424 139 M HN 0.591 nan 8.290 nan 0.000 0.511 140 G N 1.148 109.956 108.800 0.013 0.000 2.379 140 G HA2 -0.193 3.768 3.960 0.000 0.000 0.281 140 G HA3 -0.193 3.768 3.960 0.000 0.000 0.281 140 G C 0.873 175.787 174.900 0.024 0.000 0.855 140 G CA 0.598 45.708 45.100 0.015 0.000 1.105 140 G HN 0.655 nan 8.290 nan 0.000 0.482 141 V N -1.220 118.707 119.914 0.023 0.000 3.883 141 V HA -0.343 3.777 4.120 0.000 0.000 0.217 141 V C 2.143 178.253 176.094 0.027 0.000 0.472 141 V CA 1.634 63.948 62.300 0.023 0.000 0.955 141 V CB -1.901 29.945 31.823 0.039 0.000 1.038 141 V HN 0.762 nan 8.190 nan 0.000 1.215 142 I N -0.274 120.312 120.570 0.027 0.000 3.018 142 I HA -0.243 3.927 4.170 0.000 0.000 0.277 142 I C 1.980 178.118 176.117 0.035 0.000 1.293 142 I CA 1.584 62.903 61.300 0.032 0.000 1.427 142 I CB -0.235 37.786 38.000 0.035 0.000 1.091 142 I HN 0.615 nan 8.210 nan 0.000 0.500 143 A N 0.764 123.602 122.820 0.030 0.000 2.415 143 A HA 0.567 4.887 4.320 0.000 0.000 0.248 143 A C 0.885 178.488 177.584 0.031 0.000 1.299 143 A CA 0.393 52.451 52.037 0.035 0.000 0.899 143 A CB -0.407 18.613 19.000 0.033 0.000 0.997 143 A HN 0.382 nan 8.150 nan 0.000 0.506 144 G N -1.526 107.293 108.800 0.032 0.000 2.768 144 G HA2 0.676 4.636 3.960 0.000 0.000 0.297 144 G HA3 0.676 4.636 3.960 0.000 0.000 0.297 144 G C -1.135 173.791 174.900 0.043 0.000 1.430 144 G CA 0.258 45.376 45.100 0.030 0.000 1.030 144 G HN 1.204 nan 8.290 nan 0.000 0.553 145 A N 0.147 122.990 122.820 0.038 0.000 2.512 145 A HA 1.084 5.404 4.320 0.000 0.000 0.294 145 A C -0.196 177.396 177.584 0.013 0.000 1.054 145 A CA 0.183 52.238 52.037 0.030 0.000 0.756 145 A CB 1.038 20.051 19.000 0.022 0.000 1.293 145 A HN 2.801 nan 8.150 nan 0.000 0.395 146 A N 0.455 123.282 122.820 0.011 0.000 2.300 146 A HA 0.595 4.915 4.320 0.000 0.000 0.649 146 A C -0.419 177.178 177.584 0.021 0.000 0.140 146 A CA 0.039 52.071 52.037 -0.007 0.000 0.128 146 A CB -1.362 17.618 19.000 -0.034 0.000 3.750 146 A HN 2.854 nan 8.150 nan 0.000 0.528 147 A N 2.516 125.340 122.820 0.006 0.000 2.686 147 A HA 0.680 5.000 4.320 0.000 0.000 0.299 147 A C -0.464 177.100 177.584 -0.033 0.000 1.151 147 A CA 0.214 52.264 52.037 0.023 0.000 0.851 147 A CB 0.519 19.554 19.000 0.058 0.000 1.448 147 A HN 1.706 nan 8.150 nan 0.000 0.404 148 R N 2.240 122.737 120.500 -0.005 0.000 2.221 148 R HA 0.671 5.011 4.340 0.000 0.000 0.327 148 R C -0.474 175.834 176.300 0.014 0.000 1.033 148 R CA -0.362 55.737 56.100 -0.002 0.000 0.887 148 R CB 0.345 30.656 30.300 0.017 0.000 1.057 148 R HN 0.639 nan 8.270 nan 0.000 0.455 149 L N 2.817 124.049 121.223 0.014 0.000 3.184 149 L HA 0.296 4.636 4.340 0.000 0.000 0.283 149 L C -0.428 176.540 176.870 0.162 0.000 1.218 149 L CA -0.519 54.380 54.840 0.098 0.000 1.028 149 L CB 0.582 42.633 42.059 -0.012 0.000 1.400 149 L HN 0.630 nan 8.230 nan 0.000 0.591 150 D N 0.645 121.096 120.400 0.084 0.000 2.335 150 D HA 0.111 4.751 4.640 0.000 0.000 0.236 150 D C 1.342 177.680 176.300 0.064 0.000 1.297 150 D CA 0.688 54.728 54.000 0.066 0.000 0.906 150 D CB 0.745 41.558 40.800 0.022 0.000 1.164 150 D HN 0.104 nan 8.370 nan 0.000 0.469 151 G N -0.774 108.049 108.800 0.039 0.000 3.284 151 G HA2 0.248 4.208 3.960 0.000 0.000 0.236 151 G HA3 0.248 4.208 3.960 0.000 0.000 0.236 151 G C 0.217 175.160 174.900 0.072 0.000 1.158 151 G CA -0.124 44.998 45.100 0.037 0.000 0.774 151 G HN 0.170 nan 8.290 nan 0.000 0.545 152 L N -0.677 120.540 121.223 -0.010 0.000 2.331 152 L HA 0.706 5.046 4.340 0.000 0.000 0.268 152 L C 1.261 178.053 176.870 -0.130 0.000 1.015 152 L CA -0.145 54.597 54.840 -0.163 0.000 0.807 152 L CB 1.366 43.337 42.059 -0.148 0.000 1.293 152 L HN 0.370 nan 8.230 nan 0.000 0.451 153 G N 0.539 109.197 108.800 -0.237 0.000 2.562 153 G HA2 0.177 4.137 3.960 0.000 0.000 0.250 153 G HA3 0.177 4.137 3.960 0.000 0.000 0.250 153 G C 0.155 175.095 174.900 0.067 0.000 1.269 153 G CA -0.147 44.905 45.100 -0.080 0.000 0.919 153 G HN 1.669 nan 8.290 nan 0.000 0.574 154 G N -1.481 107.382 108.800 0.104 0.000 3.039 154 G HA2 0.325 4.285 3.960 0.000 0.000 0.686 154 G HA3 0.325 4.285 3.960 0.000 0.000 0.686 154 G C -0.276 174.713 174.900 0.149 0.000 1.066 154 G CA 0.790 45.983 45.100 0.154 0.000 0.774 154 G HN 1.482 nan 8.290 nan 0.000 0.591 155 R N 1.100 121.655 120.500 0.092 0.000 2.202 155 R HA 0.565 4.905 4.340 0.000 0.000 0.334 155 R C -0.045 176.278 176.300 0.039 0.000 1.036 155 R CA -0.555 55.584 56.100 0.063 0.000 0.878 155 R CB 0.916 31.246 30.300 0.050 0.000 1.067 155 R HN 0.512 nan 8.270 nan 0.000 0.457 156 V N 6.659 126.586 119.914 0.022 0.000 2.357 156 V HA 0.248 4.368 4.120 0.000 0.000 0.284 156 V C -0.575 175.518 176.094 -0.001 0.000 1.018 156 V CA -0.910 61.382 62.300 -0.013 0.000 0.841 156 V CB 1.325 33.104 31.823 -0.074 0.000 0.991 156 V HN 0.588 nan 8.190 nan 0.000 0.437 157 L N 7.274 128.502 121.223 0.008 0.000 2.260 157 L HA 0.546 4.886 4.340 0.000 0.000 0.289 157 L C -0.305 176.569 176.870 0.008 0.000 1.057 157 L CA 0.360 55.208 54.840 0.014 0.000 0.811 157 L CB 0.594 42.673 42.059 0.034 0.000 1.184 157 L HN 0.526 nan 8.230 nan 0.000 0.429 158 I N 6.142 126.710 120.570 -0.004 0.000 2.307 158 I HA 0.247 4.418 4.170 0.000 0.000 0.289 158 I C -0.539 175.564 176.117 -0.024 0.000 1.021 158 I CA -0.551 60.745 61.300 -0.007 0.000 1.224 158 I CB 1.282 39.278 38.000 -0.005 0.000 1.376 158 I HN 0.236 nan 8.210 nan 0.000 0.470 159 V N 5.522 125.416 119.914 -0.034 0.000 2.277 159 V HA 0.413 4.533 4.120 0.000 0.000 0.269 159 V C -0.525 175.606 176.094 0.062 0.000 1.036 159 V CA -0.169 62.066 62.300 -0.107 0.000 0.821 159 V CB 0.689 32.309 31.823 -0.338 0.000 1.052 159 V HN 0.642 nan 8.190 nan 0.000 0.462 160 D N 2.654 123.115 120.400 0.101 0.000 2.886 160 D HA 0.236 4.876 4.640 0.000 0.000 0.216 160 D C -0.074 176.306 176.300 0.135 0.000 1.256 160 D CA -0.391 53.696 54.000 0.145 0.000 0.844 160 D CB 2.508 43.336 40.800 0.047 0.000 1.669 160 D HN 0.512 nan 8.370 nan 0.000 0.513 161 D N 1.514 121.996 120.400 0.137 0.000 2.349 161 D HA 0.005 4.645 4.640 0.000 0.000 0.214 161 D C 0.141 176.453 176.300 0.019 0.000 1.063 161 D CA -0.132 53.923 54.000 0.093 0.000 0.847 161 D CB -0.469 40.407 40.800 0.126 0.000 0.933 161 D HN 0.314 nan 8.370 nan 0.000 0.513 162 N N 0.989 119.686 118.700 -0.005 0.000 2.605 162 N HA -0.012 4.728 4.740 0.000 0.000 0.258 162 N C 1.006 176.514 175.510 -0.003 0.000 1.156 162 N CA -0.211 52.831 53.050 -0.014 0.000 1.008 162 N CB 0.524 38.993 38.487 -0.029 0.000 1.354 162 N HN -0.089 nan 8.380 nan 0.000 0.509 163 E N 2.902 123.102 120.200 0.000 0.000 2.065 163 E HA -0.315 4.035 4.350 0.000 0.000 0.201 163 E C 1.851 178.450 176.600 -0.001 0.000 1.016 163 E CA 1.669 58.069 56.400 0.001 0.000 0.818 163 E CB 0.041 29.742 29.700 0.001 0.000 0.749 163 E HN 0.577 nan 8.360 nan 0.000 0.453 164 R N 0.015 120.512 120.500 -0.004 0.000 2.094 164 R HA -0.270 4.070 4.340 0.000 0.000 0.239 164 R C 2.593 178.891 176.300 -0.005 0.000 1.137 164 R CA 2.273 58.370 56.100 -0.005 0.000 0.943 164 R CB -0.425 29.871 30.300 -0.007 0.000 0.850 164 R HN 0.426 nan 8.270 nan 0.000 0.433 165 Q N -0.374 119.422 119.800 -0.007 0.000 2.079 165 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 165 Q C 1.938 177.936 176.000 -0.004 0.000 0.974 165 Q CA 1.637 57.436 55.803 -0.007 0.000 0.840 165 Q CB -0.177 28.554 28.738 -0.011 0.000 0.898 165 Q HN 0.470 nan 8.270 nan 0.000 0.430 166 A N 0.414 123.233 122.820 -0.002 0.000 1.908 166 A HA -0.269 4.051 4.320 0.000 0.000 0.218 166 A C 2.001 179.585 177.584 0.001 0.000 1.181 166 A CA 1.809 53.847 52.037 0.001 0.000 0.627 166 A CB -0.665 18.338 19.000 0.005 0.000 0.818 166 A HN 0.495 nan 8.150 nan 0.000 0.445 167 Q N -0.852 118.948 119.800 0.001 0.000 2.123 167 Q HA -0.099 4.241 4.340 0.000 0.000 0.199 167 Q C 2.200 178.201 176.000 0.002 0.000 0.966 167 Q CA 1.756 57.560 55.803 0.001 0.000 0.845 167 Q CB -0.169 28.569 28.738 0.001 0.000 0.907 167 Q HN 0.582 nan 8.270 nan 0.000 0.439 168 R N -0.846 119.654 120.500 0.000 0.000 2.066 168 R HA -0.064 4.276 4.340 0.000 0.000 0.232 168 R C 1.894 178.195 176.300 0.003 0.000 1.131 168 R CA 1.561 57.662 56.100 0.001 0.000 0.955 168 R CB -0.747 29.552 30.300 -0.002 0.000 0.851 168 R HN 0.182 nan 8.270 nan 0.000 0.432 169 V N 1.007 120.922 119.914 0.001 0.000 2.343 169 V HA -0.229 3.891 4.120 0.000 0.000 0.247 169 V C 2.384 178.480 176.094 0.004 0.000 1.051 169 V CA 1.972 64.272 62.300 0.000 0.000 1.036 169 V CB -1.023 30.797 31.823 -0.004 0.000 0.654 169 V HN 0.563 nan 8.190 nan 0.000 0.451 170 A N 0.030 122.853 122.820 0.005 0.000 1.908 170 A HA -0.178 4.142 4.320 0.000 0.000 0.218 170 A C 2.420 180.015 177.584 0.019 0.000 1.181 170 A CA 2.315 54.358 52.037 0.011 0.000 0.627 170 A CB -0.813 18.193 19.000 0.009 0.000 0.818 170 A HN 0.595 nan 8.150 nan 0.000 0.445 171 A N -0.546 122.282 122.820 0.014 0.000 1.930 171 A HA -0.119 4.201 4.320 0.000 0.000 0.217 171 A C 1.953 179.550 177.584 0.022 0.000 1.175 171 A CA 1.563 53.610 52.037 0.016 0.000 0.627 171 A CB -0.380 18.626 19.000 0.010 0.000 0.815 171 A HN 0.511 nan 8.150 nan 0.000 0.443 172 E N 0.288 120.500 120.200 0.021 0.000 2.047 172 E HA -0.122 4.228 4.350 0.000 0.000 0.191 172 E C 1.915 178.547 176.600 0.053 0.000 0.987 172 E CA 1.057 57.474 56.400 0.029 0.000 0.799 172 E CB -0.436 29.276 29.700 0.021 0.000 0.752 172 E HN 0.674 nan 8.360 nan 0.000 0.449 173 L N 0.315 121.572 121.223 0.057 0.000 2.478 173 L HA 0.051 4.391 4.340 0.000 0.000 0.223 173 L C 2.244 179.199 176.870 0.142 0.000 1.140 173 L CA 0.550 55.458 54.840 0.113 0.000 0.842 173 L CB -0.435 41.644 42.059 0.034 0.000 0.953 173 L HN 0.122 nan 8.230 nan 0.000 0.452 174 G N -0.399 108.448 108.800 0.079 0.000 2.534 174 G HA2 -0.077 3.883 3.960 0.000 0.000 0.217 174 G HA3 -0.077 3.883 3.960 0.000 0.000 0.217 174 G C 1.497 176.423 174.900 0.043 0.000 1.128 174 G CA 0.337 45.474 45.100 0.060 0.000 0.784 174 G HN 0.193 nan 8.290 nan 0.000 0.542 175 V N 0.293 120.231 119.914 0.040 0.000 2.407 175 V HA -0.025 4.095 4.120 0.000 0.000 0.245 175 V C 2.271 178.354 176.094 -0.019 0.000 1.041 175 V CA 1.779 64.086 62.300 0.012 0.000 1.040 175 V CB -0.110 31.721 31.823 0.012 0.000 0.671 175 V HN 0.441 nan 8.190 nan 0.000 0.455 176 E N -2.119 118.061 120.200 -0.033 0.000 2.489 176 E HA 0.189 4.539 4.350 0.000 0.000 0.204 176 E C 0.197 176.530 176.600 -0.445 0.000 1.006 176 E CA 0.001 56.279 56.400 -0.205 0.000 0.936 176 E CB 0.461 30.024 29.700 -0.229 0.000 1.002 176 E HN 0.649 nan 8.360 nan 0.000 0.488 177 H N -0.372 118.701 119.070 0.006 0.000 2.960 177 H HA 0.489 5.045 4.556 0.000 0.000 0.303 177 H C -0.537 174.795 175.328 0.007 0.000 1.412 177 H CA -0.943 55.109 56.048 0.007 0.000 1.227 177 H CB 1.340 31.106 29.762 0.007 0.000 1.912 177 H HN -0.216 nan 8.280 nan 0.000 0.583 178 R N 1.559 122.154 120.500 0.160 0.000 2.587 178 R HA 0.271 4.611 4.340 0.000 0.000 0.283 178 R C -2.609 173.732 176.300 0.069 0.000 1.472 178 R CA -1.729 54.422 56.100 0.084 0.000 1.578 178 R CB 0.564 30.901 30.300 0.062 0.000 1.130 178 R HN 0.307 nan 8.270 nan 0.000 0.602 179 P HA 0.236 nan 4.420 nan 0.000 0.276 179 P C -0.714 176.599 177.300 0.021 0.000 1.244 179 P CA -0.349 62.770 63.100 0.032 0.000 0.801 179 P CB 1.483 33.198 31.700 0.025 0.000 1.006 180 V N 2.527 122.448 119.914 0.012 0.000 2.808 180 V HA 0.385 4.505 4.120 0.000 0.000 0.308 180 V C 0.023 176.116 176.094 -0.001 0.000 1.099 180 V CA -0.516 61.788 62.300 0.006 0.000 0.920 180 V CB 2.052 33.880 31.823 0.007 0.000 1.014 180 V HN 0.378 nan 8.190 nan 0.000 0.425 181 I N 3.802 124.368 120.570 -0.005 0.000 2.404 181 I HA 0.569 4.739 4.170 0.000 0.000 0.293 181 I C -0.420 175.683 176.117 -0.024 0.000 0.992 181 I CA -0.449 60.843 61.300 -0.012 0.000 1.149 181 I CB 1.734 39.730 38.000 -0.007 0.000 1.315 181 I HN 0.506 nan 8.210 nan 0.000 0.446 182 E N 3.926 124.100 120.200 -0.043 0.000 2.246 182 E HA 0.249 4.599 4.350 0.000 0.000 0.266 182 E C -0.066 176.479 176.600 -0.090 0.000 0.880 182 E CA -0.195 56.162 56.400 -0.072 0.000 0.762 182 E CB 2.170 31.808 29.700 -0.103 0.000 1.180 182 E HN 0.686 nan 8.360 nan 0.000 0.416 183 S N 0.616 116.276 115.700 -0.067 0.000 2.502 183 S HA 0.038 4.508 4.470 0.000 0.000 0.215 183 S C 0.504 175.049 174.600 -0.092 0.000 1.009 183 S CA -0.101 58.081 58.200 -0.029 0.000 0.908 183 S CB 0.346 63.558 63.200 0.019 0.000 0.801 183 S HN 0.315 nan 8.310 nan 0.000 0.505 184 D N 3.372 123.691 120.400 -0.136 0.000 2.313 184 D HA 0.324 4.964 4.640 0.000 0.000 0.239 184 D C -1.537 174.578 176.300 -0.307 0.000 1.142 184 D CA -2.251 51.648 54.000 -0.167 0.000 0.847 184 D CB 1.928 42.676 40.800 -0.086 0.000 1.082 184 D HN 0.045 nan 8.370 nan 0.000 0.480 185 P HA -0.095 nan 4.420 nan 0.000 0.219 185 P C 0.895 178.121 177.300 -0.123 0.000 1.150 185 P CA 0.712 63.473 63.100 -0.564 0.000 0.814 185 P CB 0.696 31.970 31.700 -0.709 0.000 0.787 186 E N 0.900 121.055 120.200 -0.075 0.000 2.072 186 E HA -0.132 4.218 4.350 0.000 0.000 0.191 186 E C 1.964 178.563 176.600 -0.001 0.000 0.985 186 E CA 1.092 57.489 56.400 -0.004 0.000 0.801 186 E CB -0.351 29.344 29.700 -0.009 0.000 0.750 186 E HN 0.407 nan 8.360 nan 0.000 0.452 187 K N 0.634 121.014 120.400 -0.034 0.000 2.097 187 K HA -0.043 4.277 4.320 0.000 0.000 0.206 187 K C 2.160 178.754 176.600 -0.009 0.000 1.049 187 K CA 1.041 57.313 56.287 -0.025 0.000 0.933 187 K CB -0.113 32.363 32.500 -0.040 0.000 0.717 187 K HN 0.021 nan 8.250 nan 0.000 0.442 188 A N 1.921 124.725 122.820 -0.026 0.000 1.972 188 A HA -0.185 4.135 4.320 0.000 0.000 0.219 188 A C 1.885 179.581 177.584 0.186 0.000 1.169 188 A CA 1.412 53.468 52.037 0.032 0.000 0.635 188 A CB -0.268 18.648 19.000 -0.140 0.000 0.810 188 A HN 0.192 nan 8.150 nan 0.000 0.446 189 K N -0.547 119.982 120.400 0.216 0.000 2.103 189 K HA -0.099 4.221 4.320 0.000 0.000 0.207 189 K C 1.695 178.316 176.600 0.035 0.000 1.048 189 K CA 1.557 57.910 56.287 0.112 0.000 0.930 189 K CB -0.330 32.202 32.500 0.054 0.000 0.716 189 K HN 0.583 nan 8.250 nan 0.000 0.444 190 I N 0.222 120.809 120.570 0.028 0.000 2.162 190 I HA -0.245 3.925 4.170 0.000 0.000 0.238 190 I C 2.210 178.329 176.117 0.003 0.000 1.076 190 I CA 0.942 62.244 61.300 0.004 0.000 1.353 190 I CB -0.308 37.691 38.000 -0.002 0.000 1.063 190 I HN 0.007 nan 8.210 nan 0.000 0.408 191 S N 1.062 116.770 115.700 0.012 0.000 2.389 191 S HA -0.297 4.173 4.470 0.000 0.000 0.231 191 S C 2.178 176.788 174.600 0.016 0.000 1.052 191 S CA 1.686 59.892 58.200 0.010 0.000 1.053 191 S CB -0.568 62.641 63.200 0.015 0.000 0.886 191 S HN 0.574 nan 8.310 nan 0.000 0.456 192 A N 0.935 123.777 122.820 0.037 0.000 2.067 192 A HA 0.157 4.478 4.320 0.000 0.000 0.219 192 A C 2.185 179.769 177.584 0.001 0.000 1.158 192 A CA 1.443 53.501 52.037 0.036 0.000 0.661 192 A CB -0.909 18.130 19.000 0.064 0.000 0.801 192 A HN 0.536 nan 8.150 nan 0.000 0.452 193 G N -0.665 108.127 108.800 -0.014 0.000 2.712 193 G HA2 0.348 4.308 3.960 0.000 0.000 0.212 193 G HA3 0.348 4.308 3.960 0.000 0.000 0.212 193 G C 0.843 175.714 174.900 -0.047 0.000 1.142 193 G CA 0.686 45.767 45.100 -0.032 0.000 0.789 193 G HN 0.716 nan 8.290 nan 0.000 0.535 194 G N 0.408 109.184 108.800 -0.040 0.000 2.535 194 G HA2 0.461 4.421 3.960 0.000 0.000 0.282 194 G HA3 0.461 4.421 3.960 0.000 0.000 0.282 194 G C -2.269 172.606 174.900 -0.042 0.000 1.350 194 G CA -0.942 44.123 45.100 -0.058 0.000 1.039 194 G HN 0.027 nan 8.290 nan 0.000 0.509 195 P HA 0.240 nan 4.420 nan 0.000 0.263 195 P C -0.759 176.556 177.300 0.026 0.000 1.601 195 P CA 0.065 63.164 63.100 -0.002 0.000 1.161 195 P CB 0.486 32.183 31.700 -0.004 0.000 1.730 196 V N 3.435 123.369 119.914 0.032 0.000 2.604 196 V HA 0.229 4.349 4.120 0.000 0.000 0.305 196 V C 0.864 176.985 176.094 0.045 0.000 1.043 196 V CA -0.261 62.061 62.300 0.036 0.000 0.888 196 V CB 2.291 34.132 31.823 0.030 0.000 0.995 196 V HN 0.278 nan 8.190 nan 0.000 0.429 197 D N 2.124 122.550 120.400 0.044 0.000 2.355 197 D HA 0.233 4.874 4.640 0.000 0.000 0.206 197 D C -0.084 176.227 176.300 0.018 0.000 1.010 197 D CA 0.758 54.783 54.000 0.042 0.000 0.875 197 D CB 1.428 42.261 40.800 0.054 0.000 0.966 197 D HN 0.285 nan 8.370 nan 0.000 0.512 198 L N 0.271 121.500 121.223 0.010 0.000 2.592 198 L HA 0.303 4.643 4.340 0.000 0.000 0.258 198 L C -1.871 175.005 176.870 0.010 0.000 0.926 198 L CA -0.666 54.172 54.840 -0.004 0.000 0.885 198 L CB 2.207 44.240 42.059 -0.042 0.000 1.380 198 L HN -0.351 nan 8.230 nan 0.000 0.415 199 V N 5.527 125.459 119.914 0.029 0.000 2.435 199 V HA 0.551 4.671 4.120 0.000 0.000 0.290 199 V C -0.071 176.053 176.094 0.050 0.000 1.030 199 V CA -0.306 62.030 62.300 0.061 0.000 0.881 199 V CB 1.622 33.518 31.823 0.121 0.000 0.983 199 V HN 0.603 nan 8.190 nan 0.000 0.445 200 I N 5.315 125.908 120.570 0.038 0.000 2.362 200 I HA 0.490 4.660 4.170 0.000 0.000 0.289 200 I C -0.650 175.498 176.117 0.051 0.000 0.994 200 I CA -0.635 60.684 61.300 0.032 0.000 1.158 200 I CB 1.830 39.831 38.000 0.002 0.000 1.315 200 I HN 0.292 nan 8.210 nan 0.000 0.451 201 V N 4.747 124.706 119.914 0.076 0.000 2.555 201 V HA 0.340 4.460 4.120 0.000 0.000 0.302 201 V C -0.000 176.138 176.094 0.074 0.000 1.038 201 V CA -0.916 61.444 62.300 0.100 0.000 0.887 201 V CB 1.858 33.791 31.823 0.183 0.000 0.991 201 V HN 0.636 nan 8.190 nan 0.000 0.434 202 N N 2.889 121.628 118.700 0.064 0.000 2.401 202 N HA 0.317 5.057 4.740 0.000 0.000 0.255 202 N C 0.730 176.217 175.510 -0.038 0.000 1.110 202 N CA 0.226 53.272 53.050 -0.006 0.000 0.949 202 N CB 1.647 40.101 38.487 -0.055 0.000 1.110 202 N HN 0.850 nan 8.380 nan 0.000 0.490 203 A N 2.965 125.775 122.820 -0.017 0.000 2.238 203 A HA 0.257 4.577 4.320 0.000 0.000 0.208 203 A C 1.164 178.709 177.584 -0.066 0.000 1.177 203 A CA 0.782 52.809 52.037 -0.017 0.000 0.804 203 A CB -0.036 18.972 19.000 0.013 0.000 0.823 203 A HN 0.641 nan 8.150 nan 0.000 0.482 204 A N -0.600 122.161 122.820 -0.098 0.000 2.676 204 A HA 0.697 5.017 4.320 0.000 0.000 0.297 204 A C 0.855 178.334 177.584 -0.175 0.000 1.132 204 A CA 0.367 52.339 52.037 -0.109 0.000 0.972 204 A CB -0.718 18.240 19.000 -0.070 0.000 1.197 204 A HN 0.768 nan 8.150 nan 0.000 0.524 205 A N 0.133 122.768 122.820 -0.308 0.000 2.386 205 A HA 0.410 4.730 4.320 0.000 0.000 0.246 205 A C 1.203 178.578 177.584 -0.348 0.000 1.089 205 A CA 0.421 52.187 52.037 -0.452 0.000 0.790 205 A CB 0.353 18.722 19.000 -1.052 0.000 1.042 205 A HN 0.452 nan 8.150 nan 0.000 0.497 206 K N -0.351 119.887 120.400 -0.271 0.000 2.242 206 K HA 0.034 4.354 4.320 0.000 0.000 0.200 206 K C 0.681 177.207 176.600 -0.123 0.000 1.050 206 K CA 0.828 57.024 56.287 -0.152 0.000 0.981 206 K CB 0.048 32.493 32.500 -0.092 0.000 0.795 206 K HN 0.756 nan 8.250 nan 0.000 0.477 207 N N -0.074 118.549 118.700 -0.129 0.000 2.220 207 N HA 0.084 4.824 4.740 0.000 0.000 0.195 207 N C -0.476 175.109 175.510 0.124 0.000 1.123 207 N CA 0.190 53.250 53.050 0.015 0.000 0.874 207 N CB 0.734 39.273 38.487 0.087 0.000 0.995 207 N HN 0.080 nan 8.380 nan 0.000 0.498 208 F N -1.257 118.681 119.950 -0.020 0.000 2.662 208 F HA 0.465 4.992 4.527 0.000 0.000 0.312 208 F C -0.982 174.819 175.800 0.001 0.000 1.113 208 F CA -1.456 56.539 58.000 -0.009 0.000 0.951 208 F CB 0.870 39.855 39.000 -0.026 0.000 1.344 208 F HN -0.361 nan 8.300 nan 0.000 0.462 209 D N 1.245 121.770 120.400 0.209 0.000 2.380 209 D HA 0.260 4.900 4.640 0.000 0.000 0.230 209 D C 1.163 177.645 176.300 0.304 0.000 1.154 209 D CA 0.193 54.273 54.000 0.132 0.000 0.859 209 D CB 1.597 42.465 40.800 0.113 0.000 1.045 209 D HN 0.875 nan 8.370 nan 0.000 0.495 210 G N 3.256 112.180 108.800 0.207 0.000 2.470 210 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 210 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 210 G C 1.340 176.412 174.900 0.287 0.000 1.121 210 G CA 0.271 45.576 45.100 0.342 0.000 0.766 210 G HN 0.466 nan 8.290 nan 0.000 0.553 211 L N 0.000 121.329 121.223 0.177 0.000 2.095 211 L HA 0.210 4.550 4.340 0.000 0.000 0.204 211 L C 2.701 179.654 176.870 0.138 0.000 1.080 211 L CA 1.211 56.132 54.840 0.135 0.000 0.759 211 L CB -0.729 41.379 42.059 0.082 0.000 0.914 211 L HN 0.199 nan 8.230 nan 0.000 0.439 212 R N -1.130 119.462 120.500 0.153 0.000 2.120 212 R HA -0.232 4.108 4.340 0.000 0.000 0.234 212 R C 2.301 178.695 176.300 0.156 0.000 1.123 212 R CA 1.421 57.601 56.100 0.133 0.000 0.975 212 R CB -0.406 29.974 30.300 0.134 0.000 0.866 212 R HN 0.276 nan 8.270 nan 0.000 0.446 213 F N 0.479 120.479 119.950 0.084 0.000 2.163 213 F HA -0.092 4.435 4.527 0.000 0.000 0.297 213 F C 1.892 177.711 175.800 0.031 0.000 1.094 213 F CA 1.791 59.818 58.000 0.046 0.000 1.290 213 F CB -0.408 38.624 39.000 0.053 0.000 1.017 213 F HN -0.056 nan 8.300 nan 0.000 0.483 214 T N 0.695 115.307 114.554 0.097 0.000 2.708 214 T HA -0.174 4.176 4.350 0.000 0.000 0.266 214 T C 2.252 176.901 174.700 -0.085 0.000 1.037 214 T CA 1.495 63.586 62.100 -0.015 0.000 1.146 214 T CB -0.895 68.024 68.868 0.085 0.000 0.865 214 T HN 0.362 nan 8.240 nan 0.000 0.435 215 A N 1.538 124.339 122.820 -0.031 0.000 1.948 215 A HA 0.007 4.327 4.320 0.000 0.000 0.220 215 A C 2.630 180.166 177.584 -0.080 0.000 1.177 215 A CA 2.089 54.104 52.037 -0.036 0.000 0.636 215 A CB -1.153 17.845 19.000 -0.003 0.000 0.815 215 A HN 0.531 nan 8.150 nan 0.000 0.449 216 A N -0.234 122.510 122.820 -0.127 0.000 1.877 216 A HA -0.062 4.258 4.320 0.000 0.000 0.216 216 A C 2.166 179.622 177.584 -0.214 0.000 1.186 216 A CA 1.509 53.447 52.037 -0.165 0.000 0.620 216 A CB -0.651 18.229 19.000 -0.199 0.000 0.822 216 A HN 0.490 nan 8.150 nan 0.000 0.443 217 L N -1.004 120.025 121.223 -0.323 0.000 2.042 217 L HA -0.199 4.141 4.340 0.000 0.000 0.210 217 L C 2.693 179.479 176.870 -0.139 0.000 1.076 217 L CA 1.195 55.875 54.840 -0.267 0.000 0.749 217 L CB -0.524 41.357 42.059 -0.296 0.000 0.893 217 L HN 0.302 nan 8.230 nan 0.000 0.432 218 R N -0.066 120.370 120.500 -0.107 0.000 2.235 218 R HA -0.043 4.297 4.340 0.000 0.000 0.213 218 R C 2.120 178.392 176.300 -0.047 0.000 1.059 218 R CA 1.248 57.312 56.100 -0.059 0.000 0.997 218 R CB -0.378 29.898 30.300 -0.039 0.000 0.884 218 R HN 0.463 nan 8.270 nan 0.000 0.462 219 S N -0.282 115.383 115.700 -0.058 0.000 2.557 219 S HA 0.147 4.618 4.470 0.000 0.000 0.223 219 S C 0.144 174.720 174.600 -0.041 0.000 0.969 219 S CA -0.362 57.812 58.200 -0.042 0.000 0.927 219 S CB 0.466 63.642 63.200 -0.039 0.000 0.806 219 S HN -0.040 nan 8.310 nan 0.000 0.489 220 E N 1.297 121.468 120.200 -0.049 0.000 2.234 220 E HA 0.230 4.580 4.350 0.000 0.000 0.266 220 E C 0.256 176.836 176.600 -0.032 0.000 0.877 220 E CA -0.387 55.988 56.400 -0.042 0.000 0.758 220 E CB 1.859 31.527 29.700 -0.054 0.000 1.170 220 E HN 0.388 nan 8.360 nan 0.000 0.415 221 E N 2.782 122.969 120.200 -0.021 0.000 2.086 221 E HA -0.266 4.084 4.350 0.000 0.000 0.200 221 E C 1.193 177.788 176.600 -0.008 0.000 1.012 221 E CA 1.479 57.873 56.400 -0.010 0.000 0.812 221 E CB 0.290 29.988 29.700 -0.004 0.000 0.743 221 E HN 0.235 nan 8.360 nan 0.000 0.453 222 R N -0.535 119.956 120.500 -0.016 0.000 2.189 222 R HA -0.060 4.280 4.340 0.000 0.000 0.223 222 R C 2.080 178.371 176.300 -0.016 0.000 1.092 222 R CA 1.629 57.720 56.100 -0.015 0.000 0.989 222 R CB -0.360 29.923 30.300 -0.028 0.000 0.876 222 R HN 0.412 nan 8.270 nan 0.000 0.457 223 T N -3.837 110.699 114.554 -0.030 0.000 3.040 223 T HA 0.209 4.559 4.350 0.000 0.000 0.266 223 T C 1.574 176.253 174.700 -0.034 0.000 1.005 223 T CA -0.421 61.656 62.100 -0.038 0.000 0.906 223 T CB 0.468 69.290 68.868 -0.077 0.000 1.082 223 T HN 0.039 nan 8.240 nan 0.000 0.531 224 R N 1.134 121.620 120.500 -0.022 0.000 2.092 224 R HA -0.006 4.334 4.340 0.000 0.000 0.231 224 R C 1.590 177.888 176.300 -0.004 0.000 1.119 224 R CA 1.220 57.310 56.100 -0.018 0.000 0.970 224 R CB 0.012 30.305 30.300 -0.010 0.000 0.864 224 R HN 0.273 nan 8.270 nan 0.000 0.440 225 Q N 0.276 120.081 119.800 0.009 0.000 2.320 225 Q HA 0.052 4.392 4.340 0.000 0.000 0.201 225 Q C -0.235 175.777 176.000 0.020 0.000 0.910 225 Q CA -0.036 55.779 55.803 0.020 0.000 0.946 225 Q CB 0.205 28.963 28.738 0.033 0.000 1.062 225 Q HN 0.153 nan 8.270 nan 0.000 0.503 226 L N 3.379 124.608 121.223 0.011 0.000 2.361 226 L HA 0.226 4.566 4.340 0.000 0.000 0.278 226 L C -2.333 174.543 176.870 0.010 0.000 1.113 226 L CA -1.679 53.169 54.840 0.013 0.000 0.849 226 L CB 0.394 42.456 42.059 0.005 0.000 1.155 226 L HN -0.118 nan 8.230 nan 0.000 0.452 227 P HA 0.138 nan 4.420 nan 0.000 0.266 227 P C -1.334 175.972 177.300 0.011 0.000 1.195 227 P CA -0.033 63.068 63.100 0.001 0.000 0.768 227 P CB 0.703 32.392 31.700 -0.018 0.000 0.838 228 V N 4.091 124.014 119.914 0.015 0.000 2.569 228 V HA 0.250 4.370 4.120 0.000 0.000 0.301 228 V C -0.518 175.593 176.094 0.028 0.000 1.044 228 V CA -0.599 61.722 62.300 0.035 0.000 0.874 228 V CB 1.836 33.691 31.823 0.054 0.000 1.002 228 V HN 0.295 nan 8.190 nan 0.000 0.424 229 L N 4.015 125.253 121.223 0.025 0.000 2.295 229 L HA 0.853 5.193 4.340 0.000 0.000 0.285 229 L C 0.447 177.340 176.870 0.039 0.000 1.035 229 L CA -0.237 54.616 54.840 0.022 0.000 0.806 229 L CB 1.548 43.608 42.059 0.002 0.000 1.214 229 L HN 0.820 nan 8.230 nan 0.000 0.426 230 A N 5.199 128.043 122.820 0.040 0.000 2.304 230 A HA 0.764 5.084 4.320 0.000 0.000 0.323 230 A C -0.321 177.281 177.584 0.030 0.000 1.195 230 A CA -0.616 51.449 52.037 0.046 0.000 0.826 230 A CB 0.493 19.525 19.000 0.053 0.000 1.184 230 A HN 0.695 nan 8.150 nan 0.000 0.496 231 M N 2.952 122.566 119.600 0.023 0.000 2.180 231 M HA 0.460 4.940 4.480 0.000 0.000 0.358 231 M C -0.221 176.082 176.300 0.005 0.000 1.233 231 M CA -0.476 54.830 55.300 0.010 0.000 1.114 231 M CB 1.096 33.698 32.600 0.003 0.000 1.594 231 M HN 0.609 nan 8.290 nan 0.000 0.467 232 V N -0.605 119.312 119.914 0.004 0.000 2.962 232 V HA 0.600 4.720 4.120 0.000 0.000 0.313 232 V C -1.035 175.057 176.094 -0.003 0.000 1.099 232 V CA -1.119 61.181 62.300 0.001 0.000 0.971 232 V CB 2.127 33.957 31.823 0.011 0.000 1.028 232 V HN 0.655 nan 8.190 nan 0.000 0.430 233 D N 4.631 125.027 120.400 -0.008 0.000 2.348 233 D HA 0.364 5.004 4.640 0.000 0.000 0.253 233 D C -1.558 174.741 176.300 -0.001 0.000 1.161 233 D CA -1.726 52.269 54.000 -0.008 0.000 0.876 233 D CB 1.758 42.550 40.800 -0.013 0.000 1.160 233 D HN 0.528 nan 8.370 nan 0.000 0.459 234 P HA -0.093 nan 4.420 nan 0.000 0.229 234 P C 0.595 177.898 177.300 0.004 0.000 1.160 234 P CA 0.715 63.817 63.100 0.004 0.000 0.777 234 P CB 0.396 32.097 31.700 0.002 0.000 0.814 235 D N -0.978 119.422 120.400 0.001 0.000 2.317 235 D HA -0.085 4.555 4.640 0.000 0.000 0.211 235 D C 0.196 176.498 176.300 0.003 0.000 0.966 235 D CA 0.429 54.429 54.000 0.001 0.000 0.876 235 D CB -0.565 40.234 40.800 -0.002 0.000 0.927 235 D HN 0.068 nan 8.370 nan 0.000 0.519 236 D N 0.586 120.987 120.400 0.003 0.000 2.485 236 D HA 0.100 4.740 4.640 0.000 0.000 0.221 236 D C 0.992 177.297 176.300 0.009 0.000 1.112 236 D CA -0.452 53.550 54.000 0.004 0.000 0.911 236 D CB 0.713 41.513 40.800 -0.001 0.000 1.019 236 D HN -0.176 nan 8.370 nan 0.000 0.516 237 R N 2.132 122.639 120.500 0.013 0.000 2.093 237 R HA 0.068 4.408 4.340 0.000 0.000 0.224 237 R C 1.978 178.291 176.300 0.021 0.000 1.101 237 R CA 0.861 56.972 56.100 0.019 0.000 0.979 237 R CB -0.907 29.405 30.300 0.020 0.000 0.877 237 R HN 0.435 nan 8.270 nan 0.000 0.441 238 G N 1.466 110.277 108.800 0.017 0.000 2.440 238 G HA2 -0.321 3.639 3.960 0.000 0.000 0.218 238 G HA3 -0.321 3.639 3.960 0.000 0.000 0.218 238 G C 1.721 176.631 174.900 0.018 0.000 1.154 238 G CA 0.833 45.943 45.100 0.017 0.000 0.767 238 G HN 0.232 nan 8.290 nan 0.000 0.552 239 R N 0.118 120.627 120.500 0.015 0.000 2.096 239 R HA 0.077 4.418 4.340 0.000 0.000 0.235 239 R C 2.657 178.970 176.300 0.022 0.000 1.127 239 R CA 1.453 57.562 56.100 0.016 0.000 0.968 239 R CB -0.405 29.900 30.300 0.009 0.000 0.861 239 R HN 0.425 nan 8.270 nan 0.000 0.440 240 M N -0.943 118.671 119.600 0.024 0.000 2.132 240 M HA -0.135 4.345 4.480 0.000 0.000 0.263 240 M C 2.076 178.398 176.300 0.037 0.000 1.065 240 M CA 1.345 56.663 55.300 0.030 0.000 1.122 240 M CB -0.184 32.435 32.600 0.032 0.000 1.365 240 M HN -0.006 nan 8.290 nan 0.000 0.411 241 V N 0.490 120.426 119.914 0.035 0.000 2.295 241 V HA -0.260 3.860 4.120 0.000 0.000 0.246 241 V C 2.533 178.646 176.094 0.032 0.000 1.049 241 V CA 1.597 63.919 62.300 0.036 0.000 1.024 241 V CB -0.737 31.105 31.823 0.031 0.000 0.648 241 V HN 0.381 nan 8.190 nan 0.000 0.447 242 K N 0.246 120.663 120.400 0.028 0.000 2.044 242 K HA -0.208 4.112 4.320 0.000 0.000 0.210 242 K C 2.315 178.934 176.600 0.032 0.000 1.049 242 K CA 1.869 58.173 56.287 0.027 0.000 0.927 242 K CB -0.835 31.681 32.500 0.025 0.000 0.713 242 K HN 0.480 nan 8.250 nan 0.000 0.443 243 A N 1.275 124.116 122.820 0.036 0.000 1.908 243 A HA -0.161 4.159 4.320 0.000 0.000 0.218 243 A C 2.366 179.975 177.584 0.041 0.000 1.181 243 A CA 1.480 53.542 52.037 0.042 0.000 0.627 243 A CB -0.641 18.385 19.000 0.043 0.000 0.818 243 A HN 0.253 nan 8.150 nan 0.000 0.445 244 L N -0.920 120.328 121.223 0.042 0.000 2.093 244 L HA -0.178 4.162 4.340 0.000 0.000 0.208 244 L C 2.499 179.392 176.870 0.038 0.000 1.085 244 L CA 1.508 56.375 54.840 0.045 0.000 0.755 244 L CB -0.634 41.457 42.059 0.054 0.000 0.904 244 L HN 0.453 nan 8.230 nan 0.000 0.435 245 E N 0.088 120.307 120.200 0.033 0.000 2.204 245 E HA -0.207 4.143 4.350 0.000 0.000 0.195 245 E C 1.867 178.481 176.600 0.023 0.000 0.990 245 E CA 0.958 57.373 56.400 0.025 0.000 0.821 245 E CB 0.019 29.732 29.700 0.021 0.000 0.750 245 E HN 0.352 nan 8.360 nan 0.000 0.477 246 I N -0.650 119.936 120.570 0.026 0.000 3.578 246 I HA 0.059 4.229 4.170 0.000 0.000 0.295 246 I C 1.279 177.408 176.117 0.021 0.000 1.280 246 I CA 0.667 61.981 61.300 0.023 0.000 1.347 246 I CB 0.479 38.497 38.000 0.030 0.000 1.051 246 I HN 0.196 nan 8.210 nan 0.000 0.460 247 G N -0.014 108.801 108.800 0.026 0.000 2.135 247 G HA2 -0.177 3.783 3.960 0.000 0.000 0.183 247 G HA3 -0.177 3.783 3.960 0.000 0.000 0.183 247 G C 0.247 175.164 174.900 0.028 0.000 1.004 247 G CA -0.097 45.017 45.100 0.024 0.000 0.677 247 G HN 0.080 nan 8.290 nan 0.000 0.512 248 V N 1.447 121.383 119.914 0.036 0.000 2.572 248 V HA 0.124 4.244 4.120 0.000 0.000 0.291 248 V C 1.693 177.808 176.094 0.036 0.000 1.039 248 V CA 0.369 62.693 62.300 0.039 0.000 1.055 248 V CB 1.207 33.058 31.823 0.046 0.000 0.969 248 V HN 0.439 nan 8.190 nan 0.000 0.482 249 N N 2.664 121.381 118.700 0.029 0.000 2.171 249 N HA -0.028 4.712 4.740 0.000 0.000 0.184 249 N C 0.246 175.772 175.510 0.027 0.000 1.021 249 N CA 0.988 54.053 53.050 0.024 0.000 0.854 249 N CB 0.276 38.767 38.487 0.008 0.000 0.994 249 N HN 0.728 nan 8.380 nan 0.000 0.426 250 D N -0.918 119.496 120.400 0.023 0.000 2.671 250 D HA 0.376 5.016 4.640 0.000 0.000 0.273 250 D C -1.412 174.904 176.300 0.027 0.000 1.264 250 D CA -0.580 53.436 54.000 0.026 0.000 0.788 250 D CB 1.910 42.718 40.800 0.014 0.000 1.324 250 D HN -0.032 nan 8.370 nan 0.000 0.424 251 I N -1.290 119.297 120.570 0.029 0.000 2.689 251 I HA 0.622 4.792 4.170 0.000 0.000 0.299 251 I C -1.044 175.088 176.117 0.025 0.000 1.059 251 I CA -0.971 60.346 61.300 0.029 0.000 1.055 251 I CB 2.195 40.214 38.000 0.033 0.000 1.243 251 I HN 0.156 nan 8.210 nan 0.000 0.425 252 L N 3.990 125.226 121.223 0.021 0.000 2.316 252 L HA 0.389 4.729 4.340 0.000 0.000 0.280 252 L C 0.356 177.235 176.870 0.014 0.000 1.006 252 L CA -0.348 54.504 54.840 0.019 0.000 0.836 252 L CB 1.794 43.861 42.059 0.014 0.000 1.221 252 L HN 0.795 nan 8.230 nan 0.000 0.418 253 S N 3.817 119.526 115.700 0.015 0.000 2.572 253 S HA 0.363 4.833 4.470 0.000 0.000 0.279 253 S C 0.125 174.727 174.600 0.003 0.000 1.341 253 S CA -0.412 57.794 58.200 0.009 0.000 1.043 253 S CB 0.423 63.629 63.200 0.010 0.000 0.887 253 S HN 0.503 nan 8.310 nan 0.000 0.516 254 R N 3.279 123.778 120.500 -0.001 0.000 2.536 254 R HA 0.460 4.800 4.340 0.000 0.000 0.279 254 R C -2.214 174.081 176.300 -0.007 0.000 1.001 254 R CA -1.897 54.200 56.100 -0.006 0.000 1.027 254 R CB 0.315 30.610 30.300 -0.010 0.000 1.096 254 R HN 0.556 nan 8.270 nan 0.000 0.502 255 P HA 0.096 nan 4.420 nan 0.000 0.272 255 P C -0.304 176.991 177.300 -0.008 0.000 1.223 255 P CA -0.096 62.998 63.100 -0.010 0.000 0.784 255 P CB 0.635 32.328 31.700 -0.011 0.000 0.923 256 I N 1.788 122.354 120.570 -0.007 0.000 2.517 256 I HA 0.004 4.174 4.170 0.000 0.000 0.285 256 I C 0.939 177.052 176.117 -0.006 0.000 1.106 256 I CA 0.177 61.475 61.300 -0.004 0.000 1.402 256 I CB -0.207 37.792 38.000 -0.002 0.000 1.399 256 I HN 0.342 nan 8.210 nan 0.000 0.535 257 D N 8.798 129.194 120.400 -0.006 0.000 2.317 257 D HA 0.166 4.806 4.640 0.000 0.000 0.252 257 D C -1.594 174.703 176.300 -0.005 0.000 1.174 257 D CA -1.584 52.407 54.000 -0.015 0.000 0.866 257 D CB 1.353 42.136 40.800 -0.028 0.000 1.127 257 D HN 0.205 nan 8.370 nan 0.000 0.467 258 P HA -0.185 nan 4.420 nan 0.000 0.216 258 P C 0.852 178.165 177.300 0.021 0.000 1.153 258 P CA 1.304 64.407 63.100 0.005 0.000 0.858 258 P CB 0.254 31.953 31.700 -0.002 0.000 0.789 259 Q N -0.482 119.319 119.800 0.002 0.000 2.083 259 Q HA -0.110 4.230 4.340 0.000 0.000 0.198 259 Q C 2.122 178.201 176.000 0.131 0.000 0.969 259 Q CA 1.301 57.126 55.803 0.036 0.000 0.838 259 Q CB -0.712 27.979 28.738 -0.079 0.000 0.900 259 Q HN 0.396 nan 8.270 nan 0.000 0.436 260 E N 0.133 120.388 120.200 0.091 0.000 2.077 260 E HA -0.205 4.145 4.350 0.000 0.000 0.193 260 E C 1.837 178.501 176.600 0.107 0.000 0.989 260 E CA 1.015 57.512 56.400 0.161 0.000 0.800 260 E CB -0.199 29.558 29.700 0.096 0.000 0.746 260 E HN 0.183 nan 8.360 nan 0.000 0.452 261 L N 1.042 122.301 121.223 0.060 0.000 1.989 261 L HA -0.197 4.143 4.340 0.000 0.000 0.211 261 L C 2.435 179.327 176.870 0.036 0.000 1.071 261 L CA 2.146 57.005 54.840 0.032 0.000 0.749 261 L CB -0.907 41.161 42.059 0.016 0.000 0.890 261 L HN -0.003 nan 8.230 nan 0.000 0.431 262 S N -0.857 114.882 115.700 0.067 0.000 2.370 262 S HA -0.208 4.262 4.470 0.000 0.000 0.226 262 S C 2.085 176.740 174.600 0.091 0.000 1.033 262 S CA 1.470 59.726 58.200 0.092 0.000 1.011 262 S CB -0.518 62.747 63.200 0.107 0.000 0.852 262 S HN 0.690 nan 8.310 nan 0.000 0.457 263 A N 2.214 125.097 122.820 0.106 0.000 1.854 263 A HA 0.028 4.348 4.320 0.000 0.000 0.214 263 A C 2.299 179.891 177.584 0.014 0.000 1.192 263 A CA 0.993 53.074 52.037 0.072 0.000 0.611 263 A CB -0.548 18.520 19.000 0.112 0.000 0.832 263 A HN 0.537 nan 8.150 nan 0.000 0.442 264 R N -0.296 120.214 120.500 0.016 0.000 2.096 264 R HA -0.070 4.270 4.340 0.000 0.000 0.235 264 R C 2.083 178.348 176.300 -0.058 0.000 1.127 264 R CA 1.387 57.474 56.100 -0.022 0.000 0.968 264 R CB -1.070 29.225 30.300 -0.008 0.000 0.861 264 R HN 0.415 nan 8.270 nan 0.000 0.440 265 V N 1.875 121.756 119.914 -0.055 0.000 2.261 265 V HA -0.246 3.874 4.120 0.000 0.000 0.246 265 V C 2.449 178.497 176.094 -0.078 0.000 1.047 265 V CA 1.685 63.922 62.300 -0.106 0.000 1.015 265 V CB -0.435 31.272 31.823 -0.193 0.000 0.642 265 V HN 0.301 nan 8.190 nan 0.000 0.446 266 K N -0.373 120.023 120.400 -0.007 0.000 2.044 266 K HA -0.220 4.100 4.320 0.000 0.000 0.210 266 K C 2.228 178.745 176.600 -0.139 0.000 1.049 266 K CA 2.115 58.403 56.287 0.001 0.000 0.927 266 K CB -0.547 31.970 32.500 0.028 0.000 0.713 266 K HN 0.499 nan 8.250 nan 0.000 0.443 267 T N 1.407 115.848 114.554 -0.188 0.000 2.622 267 T HA -0.169 4.181 4.350 0.000 0.000 0.266 267 T C 1.883 176.263 174.700 -0.534 0.000 1.047 267 T CA 1.268 63.128 62.100 -0.400 0.000 1.159 267 T CB -0.143 68.575 68.868 -0.250 0.000 0.863 267 T HN 0.213 nan 8.240 nan 0.000 0.422 268 Q N 0.340 119.961 119.800 -0.298 0.000 2.119 268 Q HA 0.071 4.411 4.340 0.000 0.000 0.201 268 Q C 2.465 178.341 176.000 -0.207 0.000 0.972 268 Q CA 1.083 56.742 55.803 -0.240 0.000 0.847 268 Q CB -0.559 28.101 28.738 -0.131 0.000 0.903 268 Q HN 0.557 nan 8.270 nan 0.000 0.433 269 I N 0.521 120.998 120.570 -0.154 0.000 2.202 269 I HA -0.299 3.871 4.170 0.000 0.000 0.242 269 I C 2.668 178.718 176.117 -0.111 0.000 1.091 269 I CA 1.127 62.381 61.300 -0.078 0.000 1.368 269 I CB -0.213 37.793 38.000 0.009 0.000 1.058 269 I HN 0.256 nan 8.210 nan 0.000 0.410 270 Q N 0.809 120.476 119.800 -0.222 0.000 2.096 270 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 270 Q C 2.364 178.137 176.000 -0.379 0.000 0.982 270 Q CA 1.655 57.288 55.803 -0.283 0.000 0.850 270 Q CB -0.050 28.473 28.738 -0.357 0.000 0.901 270 Q HN 0.298 nan 8.270 nan 0.000 0.422 271 R N 0.410 120.551 120.500 -0.598 0.000 2.083 271 R HA -0.178 4.162 4.340 0.000 0.000 0.237 271 R C 2.313 178.602 176.300 -0.018 0.000 1.137 271 R CA 1.738 57.652 56.100 -0.311 0.000 0.951 271 R CB -0.141 29.951 30.300 -0.346 0.000 0.851 271 R HN 0.072 nan 8.270 nan 0.000 0.434 272 K N 0.398 120.775 120.400 -0.039 0.000 2.032 272 K HA -0.197 4.123 4.320 0.000 0.000 0.209 272 K C 2.167 178.837 176.600 0.117 0.000 1.048 272 K CA 1.692 58.005 56.287 0.044 0.000 0.927 272 K CB -0.040 32.475 32.500 0.024 0.000 0.712 272 K HN 0.199 nan 8.250 nan 0.000 0.441 273 R N -0.837 119.743 120.500 0.134 0.000 2.075 273 R HA -0.126 4.214 4.340 0.000 0.000 0.232 273 R C 2.413 178.909 176.300 0.328 0.000 1.126 273 R CA 1.490 57.714 56.100 0.207 0.000 0.963 273 R CB -0.366 30.048 30.300 0.190 0.000 0.858 273 R HN 0.232 nan 8.270 nan 0.000 0.435 274 Y N 0.924 121.299 120.300 0.126 0.000 2.128 274 Y HA -0.222 4.328 4.550 0.000 0.000 0.284 274 Y C 2.622 178.630 175.900 0.179 0.000 1.154 274 Y CA 1.327 59.523 58.100 0.161 0.000 1.149 274 Y CB -0.995 37.584 38.460 0.199 0.000 0.976 274 Y HN 0.030 nan 8.280 nan 0.000 0.505 275 T N -0.027 114.718 114.554 0.319 0.000 2.684 275 T HA -0.193 4.158 4.350 0.000 0.000 0.267 275 T C 1.467 176.263 174.700 0.160 0.000 1.036 275 T CA 1.750 63.973 62.100 0.204 0.000 1.148 275 T CB -0.425 68.533 68.868 0.150 0.000 0.863 275 T HN 0.280 nan 8.240 nan 0.000 0.436 276 D N -0.040 120.456 120.400 0.160 0.000 2.097 276 D HA -0.085 4.555 4.640 0.000 0.000 0.195 276 D C 1.734 178.101 176.300 0.112 0.000 0.989 276 D CA 0.996 55.066 54.000 0.117 0.000 0.827 276 D CB -0.536 40.335 40.800 0.117 0.000 0.966 276 D HN 0.447 nan 8.370 nan 0.000 0.456 277 Y N 1.326 121.650 120.300 0.040 0.000 2.207 277 Y HA -0.177 4.373 4.550 0.000 0.000 0.287 277 Y C 2.160 178.051 175.900 -0.015 0.000 1.156 277 Y CA 1.274 59.374 58.100 0.000 0.000 1.182 277 Y CB -0.294 38.156 38.460 -0.016 0.000 0.979 277 Y HN -0.069 nan 8.280 nan 0.000 0.521 278 L N -0.582 120.687 121.223 0.076 0.000 2.005 278 L HA -0.210 4.130 4.340 0.000 0.000 0.207 278 L C 2.640 179.467 176.870 -0.073 0.000 1.072 278 L CA 1.564 56.396 54.840 -0.013 0.000 0.744 278 L CB -0.608 41.497 42.059 0.076 0.000 0.895 278 L HN 0.023 nan 8.230 nan 0.000 0.433 279 R N -0.034 120.453 120.500 -0.022 0.000 2.119 279 R HA -0.175 4.165 4.340 0.000 0.000 0.246 279 R C 1.546 177.796 176.300 -0.083 0.000 1.146 279 R CA 1.589 57.669 56.100 -0.033 0.000 0.962 279 R CB -0.198 30.101 30.300 -0.002 0.000 0.863 279 R HN 0.467 nan 8.270 nan 0.000 0.442 280 N N -0.673 117.949 118.700 -0.130 0.000 2.440 280 N HA -0.040 4.700 4.740 0.000 0.000 0.264 280 N C 0.815 176.172 175.510 -0.256 0.000 1.328 280 N CA 0.026 52.974 53.050 -0.170 0.000 0.882 280 N CB -0.718 37.674 38.487 -0.159 0.000 1.122 280 N HN -0.004 nan 8.380 nan 0.000 0.422 281 N N 0.192 118.689 118.700 -0.339 0.000 2.999 281 N HA -0.296 4.444 4.740 0.000 0.000 0.171 281 N C 0.172 175.512 175.510 -0.284 0.000 0.209 281 N CA 1.400 54.230 53.050 -0.367 0.000 2.029 281 N CB -1.110 37.050 38.487 -0.544 0.000 1.212 281 N HN 0.461 nan 8.380 nan 0.000 0.415 282 L N 2.877 123.936 121.223 -0.273 0.000 2.536 282 L HA 0.058 4.398 4.340 0.000 0.000 0.282 282 L C -0.008 176.730 176.870 -0.220 0.000 1.174 282 L CA 0.255 54.965 54.840 -0.217 0.000 0.989 282 L CB -0.311 41.646 42.059 -0.170 0.000 1.311 282 L HN 0.386 nan 8.230 nan 0.000 0.455 283 D N 1.278 121.497 120.400 -0.300 0.000 3.641 283 D HA -0.205 4.435 4.640 0.000 0.000 0.235 283 D C -0.541 175.401 176.300 -0.597 0.000 1.648 283 D CA 0.712 54.495 54.000 -0.361 0.000 1.149 283 D CB -0.255 40.462 40.800 -0.139 0.000 0.742 283 D HN 0.599 nan 8.370 nan 0.000 0.920 284 H N -0.872 118.182 119.070 -0.026 0.000 2.977 284 H HA 0.757 5.313 4.556 0.000 0.000 0.350 284 H C -0.296 175.023 175.328 -0.015 0.000 1.238 284 H CA 0.236 56.272 56.048 -0.020 0.000 1.124 284 H CB 1.919 31.672 29.762 -0.015 0.000 1.866 284 H HN 0.654 nan 8.280 nan 0.000 0.550 285 S N -0.317 115.464 115.700 0.136 0.000 2.727 285 S HA 0.168 4.638 4.470 0.000 0.000 0.275 285 S C -0.232 174.398 174.600 0.050 0.000 0.995 285 S CA -0.769 57.471 58.200 0.068 0.000 0.893 285 S CB 0.426 63.651 63.200 0.041 0.000 1.135 285 S HN 0.372 nan 8.310 nan 0.000 0.460 286 L N 1.197 122.440 121.223 0.033 0.000 1.861 286 L HA 0.181 4.521 4.340 0.000 0.000 0.236 286 L C 2.518 179.406 176.870 0.030 0.000 1.072 286 L CA 1.054 55.909 54.840 0.025 0.000 1.324 286 L CB -0.760 41.309 42.059 0.017 0.000 1.126 286 L HN 0.902 nan 8.230 nan 0.000 0.635 287 E N -0.044 120.172 120.200 0.026 0.000 2.409 287 E HA -0.117 4.233 4.350 0.000 0.000 0.198 287 E C 2.197 178.819 176.600 0.037 0.000 1.024 287 E CA 0.506 56.924 56.400 0.030 0.000 0.861 287 E CB -0.192 29.522 29.700 0.024 0.000 0.788 287 E HN 0.404 nan 8.360 nan 0.000 0.521 288 L N 0.628 121.871 121.223 0.034 0.000 2.093 288 L HA -0.031 4.309 4.340 0.000 0.000 0.208 288 L C 1.293 178.186 176.870 0.038 0.000 1.085 288 L CA 0.122 54.981 54.840 0.032 0.000 0.755 288 L CB -0.310 41.764 42.059 0.025 0.000 0.904 288 L HN 0.018 nan 8.230 nan 0.000 0.435 289 A N 0.001 122.846 122.820 0.041 0.000 2.331 289 A HA 0.399 4.719 4.320 0.000 0.000 0.283 289 A C 0.659 178.273 177.584 0.050 0.000 1.142 289 A CA -0.085 51.974 52.037 0.037 0.000 0.812 289 A CB 0.980 20.008 19.000 0.045 0.000 1.074 289 A HN 0.136 nan 8.150 nan 0.000 0.497 290 V N 0.095 120.022 119.914 0.022 0.000 3.451 290 V HA 0.274 4.394 4.120 0.000 0.000 0.288 290 V C 0.512 176.594 176.094 -0.019 0.000 1.502 290 V CA 0.981 63.286 62.300 0.008 0.000 1.026 290 V CB -0.634 31.122 31.823 -0.111 0.000 0.840 290 V HN 1.010 nan 8.190 nan 0.000 0.437 291 T N -1.602 112.945 114.554 -0.011 0.000 2.942 291 T HA 0.621 4.971 4.350 0.000 0.000 0.289 291 T C -0.871 173.846 174.700 0.028 0.000 1.044 291 T CA -0.202 61.895 62.100 -0.005 0.000 1.023 291 T CB 2.201 71.036 68.868 -0.056 0.000 1.123 291 T HN 0.297 nan 8.240 nan 0.000 0.512 292 D N 0.225 120.646 120.400 0.034 0.000 2.277 292 D HA 0.224 4.864 4.640 0.000 0.000 0.249 292 D C 1.286 177.618 176.300 0.053 0.000 1.134 292 D CA -0.273 53.755 54.000 0.047 0.000 0.863 292 D CB 1.206 42.035 40.800 0.049 0.000 1.143 292 D HN 0.566 nan 8.370 nan 0.000 0.458 293 Q N 2.071 121.918 119.800 0.079 0.000 2.020 293 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 293 Q C 1.667 177.723 176.000 0.093 0.000 0.982 293 Q CA 0.982 56.855 55.803 0.116 0.000 0.838 293 Q CB -0.063 28.793 28.738 0.196 0.000 0.899 293 Q HN 0.593 nan 8.270 nan 0.000 0.423 294 L N 0.330 121.605 121.223 0.088 0.000 2.017 294 L HA -0.165 4.175 4.340 0.000 0.000 0.208 294 L C 2.411 179.344 176.870 0.105 0.000 1.073 294 L CA 2.457 57.355 54.840 0.097 0.000 0.745 294 L CB -0.693 41.429 42.059 0.105 0.000 0.894 294 L HN 0.358 nan 8.230 nan 0.000 0.432 295 T N -4.666 109.956 114.554 0.113 0.000 3.040 295 T HA 0.272 4.622 4.350 0.000 0.000 0.252 295 T C 1.488 176.235 174.700 0.078 0.000 1.064 295 T CA 0.415 62.596 62.100 0.134 0.000 1.110 295 T CB -0.136 68.868 68.868 0.227 0.000 0.921 295 T HN 0.602 nan 8.240 nan 0.000 0.480 296 G N 1.530 110.358 108.800 0.046 0.000 2.160 296 G HA2 -0.201 3.759 3.960 0.000 0.000 0.251 296 G HA3 -0.201 3.759 3.960 0.000 0.000 0.251 296 G C -0.039 174.832 174.900 -0.049 0.000 1.008 296 G CA 0.437 45.535 45.100 -0.003 0.000 0.724 296 G HN 0.637 nan 8.290 nan 0.000 0.514 297 L N -0.064 121.152 121.223 -0.012 0.000 2.472 297 L HA 0.534 4.874 4.340 0.000 0.000 0.256 297 L C 1.263 178.082 176.870 -0.087 0.000 1.111 297 L CA -1.467 53.333 54.840 -0.066 0.000 0.800 297 L CB 0.350 42.469 42.059 0.099 0.000 1.286 297 L HN 0.117 nan 8.230 nan 0.000 0.479 298 H N 0.434 119.550 119.070 0.077 0.000 2.690 298 H HA 0.105 4.661 4.556 0.000 0.000 0.365 298 H C -0.441 174.953 175.328 0.109 0.000 1.142 298 H CA -0.037 56.051 56.048 0.067 0.000 1.417 298 H CB 0.307 30.181 29.762 0.186 0.000 1.446 298 H HN 0.489 nan 8.280 nan 0.000 0.599 299 N N 0.224 119.074 118.700 0.251 0.000 2.326 299 N HA -0.037 4.703 4.740 0.000 0.000 0.239 299 N C 1.602 177.245 175.510 0.221 0.000 1.301 299 N CA -0.264 52.900 53.050 0.191 0.000 0.909 299 N CB 1.313 39.903 38.487 0.171 0.000 1.156 299 N HN 0.497 nan 8.380 nan 0.000 0.462 300 R N 1.067 121.661 120.500 0.157 0.000 2.062 300 R HA -0.087 4.253 4.340 0.000 0.000 0.229 300 R C 2.137 178.525 176.300 0.147 0.000 1.128 300 R CA 1.147 57.353 56.100 0.177 0.000 0.960 300 R CB -0.051 30.312 30.300 0.105 0.000 0.855 300 R HN 0.530 nan 8.270 nan 0.000 0.432 301 R N -0.550 120.020 120.500 0.118 0.000 2.112 301 R HA -0.269 4.071 4.340 0.000 0.000 0.242 301 R C 2.194 178.563 176.300 0.116 0.000 1.137 301 R CA 2.312 58.472 56.100 0.100 0.000 0.944 301 R CB -0.651 29.706 30.300 0.094 0.000 0.857 301 R HN 0.354 nan 8.270 nan 0.000 0.435 302 Y N 0.479 120.802 120.300 0.038 0.000 2.181 302 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 302 Y C 2.354 178.245 175.900 -0.014 0.000 1.146 302 Y CA 2.031 60.137 58.100 0.010 0.000 1.164 302 Y CB -0.192 38.279 38.460 0.018 0.000 0.982 302 Y HN 0.109 nan 8.280 nan 0.000 0.515 303 M N -0.026 119.603 119.600 0.049 0.000 2.067 303 M HA -0.186 4.294 4.480 0.000 0.000 0.260 303 M C 1.968 178.218 176.300 -0.084 0.000 1.069 303 M CA 2.571 57.852 55.300 -0.032 0.000 1.117 303 M CB -0.916 31.751 32.600 0.112 0.000 1.334 303 M HN 0.460 nan 8.290 nan 0.000 0.407 304 T N -1.338 113.208 114.554 -0.014 0.000 2.788 304 T HA -0.052 4.298 4.350 0.000 0.000 0.268 304 T C 1.940 176.599 174.700 -0.069 0.000 1.044 304 T CA 1.343 63.433 62.100 -0.017 0.000 1.139 304 T CB -1.468 67.419 68.868 0.033 0.000 0.867 304 T HN 0.540 nan 8.240 nan 0.000 0.454 305 G N 1.481 110.215 108.800 -0.109 0.000 2.459 305 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 305 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 305 G C 1.716 176.503 174.900 -0.188 0.000 1.183 305 G CA 0.642 45.656 45.100 -0.143 0.000 0.776 305 G HN 0.396 nan 8.290 nan 0.000 0.552 306 Q N -0.080 119.538 119.800 -0.303 0.000 2.119 306 Q HA 0.093 4.433 4.340 0.000 0.000 0.201 306 Q C 2.603 178.512 176.000 -0.152 0.000 0.972 306 Q CA 0.490 56.128 55.803 -0.275 0.000 0.847 306 Q CB -0.488 28.009 28.738 -0.402 0.000 0.903 306 Q HN 0.494 nan 8.270 nan 0.000 0.433 307 L N 0.782 121.931 121.223 -0.122 0.000 2.201 307 L HA -0.195 4.145 4.340 0.000 0.000 0.212 307 L C 1.871 178.707 176.870 -0.058 0.000 1.105 307 L CA 1.242 56.038 54.840 -0.074 0.000 0.775 307 L CB -0.179 41.846 42.059 -0.058 0.000 0.913 307 L HN 0.191 nan 8.230 nan 0.000 0.440 308 D N -0.750 119.614 120.400 -0.060 0.000 2.092 308 D HA -0.198 4.442 4.640 0.000 0.000 0.193 308 D C 2.141 178.416 176.300 -0.042 0.000 0.994 308 D CA 1.803 55.776 54.000 -0.044 0.000 0.828 308 D CB 0.219 40.993 40.800 -0.044 0.000 0.963 308 D HN 0.175 nan 8.370 nan 0.000 0.450 309 S N -0.488 115.180 115.700 -0.053 0.000 2.356 309 S HA -0.099 4.371 4.470 0.000 0.000 0.223 309 S C 2.128 176.706 174.600 -0.036 0.000 1.032 309 S CA 0.674 58.848 58.200 -0.043 0.000 1.005 309 S CB -0.406 62.763 63.200 -0.052 0.000 0.867 309 S HN 0.280 nan 8.310 nan 0.000 0.449 310 L N 1.110 122.307 121.223 -0.042 0.000 2.012 310 L HA -0.127 4.213 4.340 0.000 0.000 0.210 310 L C 2.355 179.210 176.870 -0.024 0.000 1.073 310 L CA 1.041 55.862 54.840 -0.032 0.000 0.748 310 L CB -0.662 41.375 42.059 -0.037 0.000 0.891 310 L HN 0.201 nan 8.230 nan 0.000 0.431 311 V N -0.469 119.430 119.914 -0.025 0.000 2.453 311 V HA -0.259 3.861 4.120 0.000 0.000 0.247 311 V C 2.500 178.586 176.094 -0.014 0.000 1.048 311 V CA 1.579 63.868 62.300 -0.018 0.000 1.049 311 V CB -0.474 31.339 31.823 -0.017 0.000 0.672 311 V HN 0.409 nan 8.190 nan 0.000 0.457 312 K N 0.303 120.693 120.400 -0.016 0.000 2.063 312 K HA -0.265 4.055 4.320 0.000 0.000 0.208 312 K C 2.376 178.970 176.600 -0.011 0.000 1.048 312 K CA 1.758 58.037 56.287 -0.013 0.000 0.928 312 K CB -0.094 32.396 32.500 -0.015 0.000 0.713 312 K HN 0.215 nan 8.250 nan 0.000 0.442 313 R N 0.673 121.166 120.500 -0.013 0.000 2.096 313 R HA -0.028 4.312 4.340 0.000 0.000 0.235 313 R C 1.835 178.129 176.300 -0.010 0.000 1.127 313 R CA 1.765 57.858 56.100 -0.011 0.000 0.968 313 R CB -0.717 29.576 30.300 -0.011 0.000 0.861 313 R HN 0.272 nan 8.270 nan 0.000 0.440 314 A N -0.566 122.248 122.820 -0.010 0.000 1.969 314 A HA -0.113 4.207 4.320 0.000 0.000 0.218 314 A C 2.032 179.613 177.584 -0.005 0.000 1.169 314 A CA 1.815 53.847 52.037 -0.008 0.000 0.635 314 A CB -0.991 18.003 19.000 -0.010 0.000 0.810 314 A HN 0.606 nan 8.150 nan 0.000 0.445 315 T N -2.000 112.552 114.554 -0.004 0.000 3.085 315 T HA 0.140 4.490 4.350 0.000 0.000 0.263 315 T C 0.998 175.698 174.700 -0.000 0.000 1.127 315 T CA 0.683 62.784 62.100 0.000 0.000 1.103 315 T CB -0.393 68.476 68.868 0.002 0.000 0.921 315 T HN 0.283 nan 8.240 nan 0.000 0.510 316 L N 1.746 122.967 121.223 -0.003 0.000 2.928 316 L HA 0.475 4.815 4.340 0.000 0.000 0.236 316 L C 1.363 178.230 176.870 -0.005 0.000 1.290 316 L CA -0.273 54.565 54.840 -0.004 0.000 1.099 316 L CB -1.168 40.887 42.059 -0.007 0.000 1.437 316 L HN 0.590 nan 8.230 nan 0.000 0.493 317 G N -0.328 108.471 108.800 -0.003 0.000 2.782 317 G HA2 0.156 4.116 3.960 0.000 0.000 0.228 317 G HA3 0.156 4.116 3.960 0.000 0.000 0.228 317 G C 0.173 175.069 174.900 -0.006 0.000 1.372 317 G CA -0.429 44.669 45.100 -0.003 0.000 0.862 317 G HN 0.888 nan 8.290 nan 0.000 0.547 318 G N -1.129 107.668 108.800 -0.006 0.000 2.760 318 G HA2 0.266 4.226 3.960 0.000 0.000 0.246 318 G HA3 0.266 4.226 3.960 0.000 0.000 0.246 318 G C -0.282 174.614 174.900 -0.006 0.000 1.359 318 G CA 0.568 45.664 45.100 -0.007 0.000 0.861 318 G HN 1.545 nan 8.290 nan 0.000 0.541 319 D N 2.058 122.455 120.400 -0.006 0.000 2.423 319 D HA 0.424 5.064 4.640 0.000 0.000 0.238 319 D C -1.249 175.047 176.300 -0.008 0.000 1.142 319 D CA 0.047 54.043 54.000 -0.006 0.000 0.884 319 D CB 0.745 41.542 40.800 -0.004 0.000 1.199 319 D HN 0.372 nan 8.370 nan 0.000 0.438 320 P HA 0.151 nan 4.420 nan 0.000 0.276 320 P C -0.630 176.664 177.300 -0.011 0.000 1.252 320 P CA -0.494 62.599 63.100 -0.012 0.000 0.802 320 P CB 0.831 32.522 31.700 -0.015 0.000 1.035 321 V N 0.817 120.723 119.914 -0.014 0.000 2.547 321 V HA 0.400 4.520 4.120 0.000 0.000 0.299 321 V C 0.497 176.582 176.094 -0.015 0.000 1.040 321 V CA -0.289 62.002 62.300 -0.014 0.000 0.913 321 V CB 1.438 33.251 31.823 -0.017 0.000 0.992 321 V HN 0.544 nan 8.190 nan 0.000 0.449 322 S N 2.029 117.722 115.700 -0.012 0.000 2.578 322 S HA 0.884 5.354 4.470 0.000 0.000 0.301 322 S C -0.223 174.369 174.600 -0.014 0.000 1.091 322 S CA -0.441 57.752 58.200 -0.013 0.000 1.032 322 S CB 1.821 65.016 63.200 -0.007 0.000 1.064 322 S HN 1.128 nan 8.310 nan 0.000 0.508 323 A N 2.050 124.859 122.820 -0.018 0.000 2.374 323 A HA 0.767 5.087 4.320 0.000 0.000 0.305 323 A C -1.670 175.904 177.584 -0.016 0.000 1.053 323 A CA -0.501 51.520 52.037 -0.026 0.000 0.726 323 A CB 0.636 19.607 19.000 -0.049 0.000 1.229 323 A HN 0.541 nan 8.150 nan 0.000 0.431 324 L N 1.876 123.096 121.223 -0.004 0.000 2.329 324 L HA 0.634 4.974 4.340 0.000 0.000 0.279 324 L C -0.703 176.175 176.870 0.013 0.000 1.014 324 L CA -0.535 54.316 54.840 0.017 0.000 0.814 324 L CB 1.502 43.587 42.059 0.045 0.000 1.257 324 L HN 0.662 nan 8.230 nan 0.000 0.424 325 L N 5.231 126.466 121.223 0.020 0.000 2.316 325 L HA 0.594 4.934 4.340 0.000 0.000 0.280 325 L C -0.928 175.990 176.870 0.081 0.000 1.006 325 L CA -0.115 54.742 54.840 0.029 0.000 0.836 325 L CB 0.849 42.905 42.059 -0.006 0.000 1.221 325 L HN 0.278 nan 8.230 nan 0.000 0.418 326 I N 3.387 124.044 120.570 0.144 0.000 2.392 326 I HA 0.434 4.604 4.170 0.000 0.000 0.295 326 I C -0.452 175.728 176.117 0.104 0.000 0.985 326 I CA -0.411 60.973 61.300 0.139 0.000 1.221 326 I CB 1.448 39.596 38.000 0.245 0.000 1.366 326 I HN 0.520 nan 8.210 nan 0.000 0.467 327 D N 5.400 125.807 120.400 0.011 0.000 2.649 327 D HA 0.482 5.122 4.640 0.000 0.000 0.249 327 D C -0.387 175.832 176.300 -0.136 0.000 1.112 327 D CA -0.404 53.574 54.000 -0.036 0.000 0.850 327 D CB 1.792 42.581 40.800 -0.018 0.000 1.399 327 D HN 0.280 nan 8.370 nan 0.000 0.503 328 I N 2.819 123.266 120.570 -0.204 0.000 2.471 328 I HA 0.057 4.227 4.170 0.000 0.000 0.286 328 I C 0.361 176.422 176.117 -0.093 0.000 1.079 328 I CA -0.271 60.894 61.300 -0.224 0.000 1.398 328 I CB 0.548 38.380 38.000 -0.281 0.000 1.403 328 I HN 0.183 nan 8.210 nan 0.000 0.530 329 D N 7.118 127.446 120.400 -0.120 0.000 2.424 329 D HA 0.071 4.711 4.640 0.000 0.000 0.244 329 D C 0.280 176.542 176.300 -0.063 0.000 1.134 329 D CA 0.223 54.084 54.000 -0.231 0.000 0.881 329 D CB 0.438 41.079 40.800 -0.266 0.000 1.191 329 D HN 0.327 nan 8.370 nan 0.000 0.445 330 F N 0.570 120.543 119.950 0.037 0.000 3.090 330 F HA -0.274 4.253 4.527 0.000 0.000 0.282 330 F C 1.164 176.987 175.800 0.039 0.000 0.923 330 F CA -0.134 57.881 58.000 0.025 0.000 0.977 330 F CB -2.377 36.619 39.000 -0.006 0.000 0.954 330 F HN 0.389 nan 8.300 nan 0.000 0.695 331 F N 0.604 120.587 119.950 0.056 0.000 2.163 331 F HA -0.090 4.437 4.527 0.000 0.000 0.297 331 F C 2.172 177.986 175.800 0.023 0.000 1.094 331 F CA 1.996 60.010 58.000 0.024 0.000 1.290 331 F CB -0.174 38.818 39.000 -0.013 0.000 1.017 331 F HN -0.001 nan 8.300 nan 0.000 0.483 332 K N 0.222 120.674 120.400 0.087 0.000 2.097 332 K HA -0.229 4.091 4.320 0.000 0.000 0.206 332 K C 2.157 178.695 176.600 -0.105 0.000 1.049 332 K CA 1.481 57.756 56.287 -0.019 0.000 0.933 332 K CB -0.271 32.271 32.500 0.070 0.000 0.717 332 K HN 0.225 nan 8.250 nan 0.000 0.442 333 K N 1.147 121.526 120.400 -0.034 0.000 2.283 333 K HA -0.078 4.242 4.320 0.000 0.000 0.202 333 K C 1.887 178.392 176.600 -0.159 0.000 1.048 333 K CA 0.792 57.034 56.287 -0.075 0.000 0.948 333 K CB 0.057 32.546 32.500 -0.020 0.000 0.742 333 K HN 0.093 nan 8.250 nan 0.000 0.458 334 I N 1.043 121.503 120.570 -0.183 0.000 2.286 334 I HA -0.229 3.941 4.170 0.000 0.000 0.245 334 I C 1.609 177.586 176.117 -0.234 0.000 1.104 334 I CA 0.711 61.921 61.300 -0.151 0.000 1.397 334 I CB -0.234 37.639 38.000 -0.213 0.000 1.072 334 I HN 0.128 nan 8.210 nan 0.000 0.417 335 N N 0.861 119.294 118.700 -0.444 0.000 2.453 335 N HA -0.145 4.595 4.740 0.000 0.000 0.183 335 N C 1.150 176.494 175.510 -0.276 0.000 1.041 335 N CA 1.113 53.876 53.050 -0.479 0.000 0.900 335 N CB -0.206 37.873 38.487 -0.680 0.000 0.961 335 N HN 0.371 nan 8.380 nan 0.000 0.443 336 D N -1.393 118.886 120.400 -0.202 0.000 2.320 336 D HA -0.016 4.624 4.640 0.000 0.000 0.228 336 D C 1.987 178.184 176.300 -0.172 0.000 0.978 336 D CA 1.496 55.414 54.000 -0.137 0.000 0.905 336 D CB -0.813 39.917 40.800 -0.116 0.000 1.051 336 D HN 0.302 nan 8.370 nan 0.000 0.471 337 T N -1.587 112.790 114.554 -0.295 0.000 2.951 337 T HA 0.023 4.373 4.350 0.000 0.000 0.268 337 T C 0.634 174.981 174.700 -0.589 0.000 1.073 337 T CA 0.580 62.401 62.100 -0.464 0.000 1.134 337 T CB -0.255 68.235 68.868 -0.630 0.000 0.884 337 T HN -0.092 nan 8.240 nan 0.000 0.479 338 F N 1.026 120.923 119.950 -0.088 0.000 2.585 338 F HA 0.732 5.260 4.527 0.000 0.000 0.350 338 F C 1.271 177.026 175.800 -0.075 0.000 1.074 338 F CA -1.610 56.349 58.000 -0.070 0.000 1.032 338 F CB 0.162 39.119 39.000 -0.073 0.000 1.330 338 F HN 0.114 nan 8.300 nan 0.000 0.495 339 G N -1.124 107.781 108.800 0.176 0.000 2.616 339 G HA2 0.108 4.068 3.960 0.000 0.000 0.268 339 G HA3 0.108 4.068 3.960 0.000 0.000 0.268 339 G C 0.523 175.459 174.900 0.060 0.000 1.213 339 G CA -0.261 44.904 45.100 0.108 0.000 0.926 339 G HN 0.777 nan 8.290 nan 0.000 0.523 340 H N -0.487 118.603 119.070 0.033 0.000 2.495 340 H HA -0.069 4.487 4.556 0.000 0.000 0.287 340 H C 1.615 176.979 175.328 0.059 0.000 1.033 340 H CA 1.358 57.429 56.048 0.038 0.000 1.307 340 H CB 0.486 30.271 29.762 0.039 0.000 1.401 340 H HN 0.450 nan 8.280 nan 0.000 0.555 341 D N 0.653 121.148 120.400 0.159 0.000 2.144 341 D HA -0.113 4.527 4.640 0.000 0.000 0.200 341 D C 2.215 178.570 176.300 0.092 0.000 0.978 341 D CA 0.375 54.440 54.000 0.108 0.000 0.833 341 D CB 0.063 40.906 40.800 0.072 0.000 0.961 341 D HN 0.277 nan 8.370 nan 0.000 0.470 342 I N 1.241 121.856 120.570 0.074 0.000 2.286 342 I HA -0.112 4.058 4.170 0.000 0.000 0.248 342 I C 2.586 178.740 176.117 0.060 0.000 1.115 342 I CA 0.988 62.315 61.300 0.045 0.000 1.392 342 I CB -1.724 36.282 38.000 0.011 0.000 1.065 342 I HN -0.030 nan 8.210 nan 0.000 0.418 343 G N 0.953 109.775 108.800 0.036 0.000 2.440 343 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 343 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 343 G C 1.305 176.375 174.900 0.283 0.000 1.154 343 G CA 0.844 45.977 45.100 0.055 0.000 0.767 343 G HN 0.310 nan 8.290 nan 0.000 0.552 344 D N 0.654 121.190 120.400 0.226 0.000 2.117 344 D HA -0.066 4.574 4.640 0.000 0.000 0.197 344 D C 2.424 178.856 176.300 0.220 0.000 0.987 344 D CA 0.969 55.106 54.000 0.227 0.000 0.829 344 D CB -0.322 40.578 40.800 0.167 0.000 0.961 344 D HN 0.462 nan 8.370 nan 0.000 0.460 345 E N 0.196 120.506 120.200 0.184 0.000 2.085 345 E HA -0.135 4.215 4.350 0.000 0.000 0.194 345 E C 2.267 179.027 176.600 0.267 0.000 0.994 345 E CA 0.753 57.265 56.400 0.185 0.000 0.801 345 E CB 0.070 29.856 29.700 0.143 0.000 0.743 345 E HN 0.090 nan 8.360 nan 0.000 0.453 346 V N 1.323 121.418 119.914 0.302 0.000 2.307 346 V HA -0.246 3.874 4.120 0.000 0.000 0.245 346 V C 2.319 178.679 176.094 0.443 0.000 1.045 346 V CA 1.408 63.946 62.300 0.396 0.000 1.024 346 V CB -0.410 31.577 31.823 0.274 0.000 0.651 346 V HN 0.257 nan 8.190 nan 0.000 0.449 347 L N -0.637 120.828 121.223 0.403 0.000 2.046 347 L HA -0.186 4.154 4.340 0.000 0.000 0.208 347 L C 2.830 179.918 176.870 0.363 0.000 1.077 347 L CA 1.703 56.772 54.840 0.383 0.000 0.747 347 L CB -0.544 41.719 42.059 0.339 0.000 0.896 347 L HN 0.240 nan 8.230 nan 0.000 0.432 348 R N -0.536 120.133 120.500 0.281 0.000 2.066 348 R HA -0.137 4.203 4.340 0.000 0.000 0.232 348 R C 2.241 178.636 176.300 0.158 0.000 1.131 348 R CA 1.019 57.238 56.100 0.198 0.000 0.955 348 R CB -0.245 30.146 30.300 0.151 0.000 0.851 348 R HN 0.347 nan 8.270 nan 0.000 0.432 349 E N 0.217 120.538 120.200 0.201 0.000 2.077 349 E HA -0.200 4.150 4.350 0.000 0.000 0.193 349 E C 1.732 178.380 176.600 0.081 0.000 0.989 349 E CA 1.078 57.524 56.400 0.076 0.000 0.800 349 E CB -0.170 29.544 29.700 0.023 0.000 0.746 349 E HN 0.242 nan 8.360 nan 0.000 0.452 350 F N 1.335 121.411 119.950 0.209 0.000 2.102 350 F HA -0.188 4.339 4.527 0.000 0.000 0.298 350 F C 2.280 178.005 175.800 -0.124 0.000 1.105 350 F CA 1.609 59.658 58.000 0.082 0.000 1.239 350 F CB -0.197 38.773 39.000 -0.050 0.000 0.991 350 F HN -0.024 nan 8.300 nan 0.000 0.474 351 A N 0.337 123.056 122.820 -0.168 0.000 1.940 351 A HA -0.202 4.118 4.320 0.000 0.000 0.219 351 A C 2.079 179.531 177.584 -0.220 0.000 1.176 351 A CA 1.896 53.812 52.037 -0.201 0.000 0.631 351 A CB -1.185 17.868 19.000 0.090 0.000 0.814 351 A HN 0.514 nan 8.150 nan 0.000 0.446 352 L N -0.443 120.687 121.223 -0.153 0.000 2.005 352 L HA -0.086 4.254 4.340 0.000 0.000 0.207 352 L C 2.607 179.358 176.870 -0.200 0.000 1.072 352 L CA 1.806 56.563 54.840 -0.139 0.000 0.744 352 L CB -0.446 41.556 42.059 -0.095 0.000 0.895 352 L HN 0.327 nan 8.230 nan 0.000 0.433 353 R N -1.093 119.256 120.500 -0.251 0.000 2.081 353 R HA -0.170 4.170 4.340 0.000 0.000 0.235 353 R C 2.143 178.248 176.300 -0.326 0.000 1.131 353 R CA 1.522 57.472 56.100 -0.251 0.000 0.960 353 R CB -0.798 29.382 30.300 -0.200 0.000 0.856 353 R HN 0.272 nan 8.270 nan 0.000 0.436 354 L N 0.990 121.900 121.223 -0.522 0.000 1.970 354 L HA -0.170 4.171 4.340 0.000 0.000 0.212 354 L C 2.309 179.012 176.870 -0.278 0.000 1.071 354 L CA 2.226 56.763 54.840 -0.506 0.000 0.751 354 L CB -0.754 40.831 42.059 -0.789 0.000 0.889 354 L HN 0.149 nan 8.230 nan 0.000 0.432 355 A N -1.773 120.909 122.820 -0.230 0.000 1.972 355 A HA -0.160 4.160 4.320 0.000 0.000 0.219 355 A C 2.346 179.857 177.584 -0.123 0.000 1.169 355 A CA 1.820 53.776 52.037 -0.134 0.000 0.635 355 A CB -0.839 18.099 19.000 -0.105 0.000 0.810 355 A HN 0.563 nan 8.150 nan 0.000 0.446 356 S N 0.291 115.900 115.700 -0.152 0.000 2.402 356 S HA -0.107 4.363 4.470 0.000 0.000 0.229 356 S C 1.202 175.702 174.600 -0.167 0.000 1.021 356 S CA 1.546 59.659 58.200 -0.144 0.000 0.974 356 S CB -0.302 62.805 63.200 -0.156 0.000 0.800 356 S HN 0.745 nan 8.310 nan 0.000 0.484 357 N N 0.025 118.600 118.700 -0.208 0.000 2.214 357 N HA 0.305 5.045 4.740 0.000 0.000 0.214 357 N C -0.769 174.657 175.510 -0.141 0.000 1.132 357 N CA 0.026 52.937 53.050 -0.231 0.000 0.856 357 N CB 1.084 39.356 38.487 -0.358 0.000 1.020 357 N HN 0.056 nan 8.380 nan 0.000 0.509 358 V N 0.290 120.142 119.914 -0.104 0.000 3.040 358 V HA 0.394 4.514 4.120 0.000 0.000 0.312 358 V C -0.210 175.861 176.094 -0.037 0.000 1.115 358 V CA -1.008 61.257 62.300 -0.059 0.000 0.998 358 V CB 2.602 34.396 31.823 -0.047 0.000 1.042 358 V HN 0.052 nan 8.190 nan 0.000 0.433 359 R N 1.696 122.187 120.500 -0.014 0.000 2.694 359 R HA 0.334 4.674 4.340 0.000 0.000 0.268 359 R C 1.309 177.619 176.300 0.018 0.000 1.061 359 R CA 0.407 56.506 56.100 -0.002 0.000 1.133 359 R CB 0.508 30.813 30.300 0.008 0.000 1.020 359 R HN 0.891 nan 8.270 nan 0.000 0.475 360 A N 2.998 125.831 122.820 0.021 0.000 1.978 360 A HA -0.168 4.153 4.320 0.000 0.000 0.220 360 A C 1.941 179.571 177.584 0.078 0.000 1.170 360 A CA 1.658 53.723 52.037 0.047 0.000 0.636 360 A CB -0.754 18.270 19.000 0.039 0.000 0.810 360 A HN 0.831 nan 8.150 nan 0.000 0.448 361 I N -3.002 117.607 120.570 0.064 0.000 3.291 361 I HA 0.043 4.213 4.170 0.000 0.000 0.279 361 I C -0.311 175.848 176.117 0.070 0.000 1.294 361 I CA -0.011 61.332 61.300 0.070 0.000 1.428 361 I CB -0.307 37.726 38.000 0.055 0.000 1.070 361 I HN -0.028 nan 8.210 nan 0.000 0.478 362 D N 2.083 122.524 120.400 0.069 0.000 2.411 362 D HA 0.440 5.080 4.640 0.000 0.000 0.251 362 D C -0.167 176.209 176.300 0.126 0.000 1.201 362 D CA -0.038 54.005 54.000 0.072 0.000 0.996 362 D CB 1.585 42.416 40.800 0.051 0.000 1.101 362 D HN 0.145 nan 8.370 nan 0.000 0.504 363 L N 1.791 123.094 121.223 0.133 0.000 2.433 363 L HA 0.279 4.619 4.340 0.000 0.000 0.256 363 L C -2.413 174.599 176.870 0.238 0.000 1.063 363 L CA -1.711 53.266 54.840 0.229 0.000 0.922 363 L CB 1.593 43.728 42.059 0.126 0.000 1.238 363 L HN -0.007 nan 8.230 nan 0.000 0.466 364 P HA 0.248 nan 4.420 nan 0.000 0.282 364 P C -0.797 176.661 177.300 0.263 0.000 1.262 364 P CA -0.263 62.954 63.100 0.196 0.000 0.773 364 P CB 1.338 33.096 31.700 0.097 0.000 0.879 365 C N 3.291 122.764 119.300 0.288 0.000 2.712 365 C HA 0.468 4.928 4.460 0.000 0.000 0.308 365 C C 0.482 175.624 174.990 0.253 0.000 1.201 365 C CA -0.713 58.475 59.018 0.283 0.000 1.554 365 C CB 1.492 29.394 27.740 0.269 0.000 2.117 365 C HN 0.537 nan 8.230 nan 0.000 0.480 366 R N 1.284 121.858 120.500 0.123 0.000 2.351 366 R HA 0.121 4.461 4.340 0.000 0.000 0.321 366 R C 0.398 176.683 176.300 -0.026 0.000 1.182 366 R CA 0.086 56.100 56.100 -0.143 0.000 1.011 366 R CB -0.493 29.730 30.300 -0.130 0.000 1.048 366 R HN 0.797 nan 8.270 nan 0.000 0.490 367 Y N 2.941 123.139 120.300 -0.171 0.000 2.286 367 Y HA 0.290 4.840 4.550 0.000 0.000 0.293 367 Y C 0.779 176.618 175.900 -0.102 0.000 1.124 367 Y CA 1.338 59.391 58.100 -0.077 0.000 1.178 367 Y CB 0.325 38.766 38.460 -0.031 0.000 1.010 367 Y HN 0.543 nan 8.280 nan 0.000 0.536 368 G N -2.089 106.552 108.800 -0.264 0.000 2.870 368 G HA2 0.386 4.346 3.960 0.000 0.000 0.299 368 G HA3 0.386 4.346 3.960 0.000 0.000 0.299 368 G C 0.753 175.496 174.900 -0.262 0.000 1.324 368 G CA -0.329 44.593 45.100 -0.296 0.000 0.808 368 G HN 0.227 nan 8.290 nan 0.000 0.535 369 G N -0.276 108.413 108.800 -0.186 0.000 2.440 369 G HA2 -0.055 3.905 3.960 0.000 0.000 0.218 369 G HA3 -0.055 3.905 3.960 0.000 0.000 0.218 369 G C 1.169 175.930 174.900 -0.231 0.000 1.154 369 G CA 1.808 46.822 45.100 -0.143 0.000 0.767 369 G HN 0.778 nan 8.290 nan 0.000 0.552 370 E N -0.063 119.987 120.200 -0.251 0.000 2.539 370 E HA 0.148 4.498 4.350 0.000 0.000 0.215 370 E C 0.184 176.616 176.600 -0.281 0.000 0.965 370 E CA -0.297 55.883 56.400 -0.367 0.000 1.019 370 E CB 0.123 29.690 29.700 -0.221 0.000 1.059 370 E HN 0.491 nan 8.360 nan 0.000 0.496 371 E N 1.303 121.359 120.200 -0.239 0.000 2.191 371 E HA 0.401 4.751 4.350 0.000 0.000 0.274 371 E C -1.081 175.436 176.600 -0.139 0.000 0.948 371 E CA -0.774 55.599 56.400 -0.043 0.000 0.802 371 E CB 1.408 31.161 29.700 0.087 0.000 1.137 371 E HN 0.018 nan 8.360 nan 0.000 0.397 372 F N 0.408 120.427 119.950 0.115 0.000 2.561 372 F HA 0.511 5.038 4.527 0.000 0.000 0.321 372 F C -0.248 175.640 175.800 0.148 0.000 1.065 372 F CA -1.109 57.006 58.000 0.192 0.000 0.934 372 F CB 2.341 41.530 39.000 0.315 0.000 1.215 372 F HN 0.166 nan 8.300 nan 0.000 0.471 373 V N 2.517 122.607 119.914 0.293 0.000 2.789 373 V HA 0.571 4.691 4.120 0.000 0.000 0.311 373 V C -1.072 175.103 176.094 0.136 0.000 1.073 373 V CA -0.837 61.528 62.300 0.108 0.000 0.921 373 V CB 2.342 34.094 31.823 -0.119 0.000 1.009 373 V HN 0.488 nan 8.190 nan 0.000 0.426 374 V N 5.669 125.636 119.914 0.087 0.000 2.407 374 V HA 0.498 4.618 4.120 0.000 0.000 0.291 374 V C -0.512 175.604 176.094 0.037 0.000 1.018 374 V CA -0.566 61.780 62.300 0.077 0.000 0.842 374 V CB 1.451 33.315 31.823 0.067 0.000 0.996 374 V HN 0.604 nan 8.190 nan 0.000 0.426 375 I N 5.721 126.313 120.570 0.037 0.000 2.365 375 I HA 0.467 4.637 4.170 0.000 0.000 0.291 375 I C 0.180 176.310 176.117 0.021 0.000 1.004 375 I CA -0.315 60.993 61.300 0.012 0.000 1.311 375 I CB 1.378 39.376 38.000 -0.003 0.000 1.401 375 I HN 0.530 nan 8.210 nan 0.000 0.491 376 M N 8.421 128.027 119.600 0.010 0.000 2.022 376 M HA 0.379 4.859 4.480 0.000 0.000 0.298 376 M C -2.456 173.846 176.300 0.005 0.000 0.909 376 M CA -1.626 53.681 55.300 0.012 0.000 0.914 376 M CB 1.628 34.234 32.600 0.010 0.000 1.486 376 M HN 0.206 nan 8.290 nan 0.000 0.415 377 P HA -0.004 nan 4.420 nan 0.000 0.267 377 P C -0.611 176.691 177.300 0.003 0.000 1.200 377 P CA 0.462 63.563 63.100 0.002 0.000 0.772 377 P CB 0.344 32.048 31.700 0.007 0.000 0.855 378 D N -0.575 119.825 120.400 -0.000 0.000 2.689 378 D HA -0.131 4.509 4.640 0.000 0.000 0.237 378 D C -0.682 175.618 176.300 0.000 0.000 1.148 378 D CA 1.273 55.273 54.000 0.000 0.000 0.656 378 D CB -1.933 38.869 40.800 0.004 0.000 1.050 378 D HN 0.312 nan 8.370 nan 0.000 0.426 379 T N -0.356 114.197 114.554 -0.002 0.000 2.881 379 T HA 0.664 5.014 4.350 0.000 0.000 0.290 379 T C 0.134 174.831 174.700 -0.006 0.000 1.000 379 T CA -0.268 61.831 62.100 -0.002 0.000 0.978 379 T CB 2.108 70.976 68.868 0.000 0.000 0.997 379 T HN 0.291 nan 8.240 nan 0.000 0.443 380 A N 2.192 125.008 122.820 -0.006 0.000 2.302 380 A HA 0.642 4.962 4.320 0.000 0.000 0.285 380 A C 1.451 179.029 177.584 -0.009 0.000 1.105 380 A CA -0.561 51.471 52.037 -0.009 0.000 0.816 380 A CB 0.212 19.207 19.000 -0.008 0.000 1.067 380 A HN 0.831 nan 8.150 nan 0.000 0.489 381 L N 2.184 123.399 121.223 -0.014 0.000 2.021 381 L HA -0.240 4.100 4.340 0.000 0.000 0.215 381 L C 2.581 179.447 176.870 -0.007 0.000 1.074 381 L CA 3.134 57.966 54.840 -0.013 0.000 0.760 381 L CB -1.061 40.986 42.059 -0.020 0.000 0.889 381 L HN 0.815 nan 8.230 nan 0.000 0.433 382 A N -1.142 121.674 122.820 -0.006 0.000 1.940 382 A HA -0.236 4.084 4.320 0.000 0.000 0.219 382 A C 2.004 179.588 177.584 0.001 0.000 1.176 382 A CA 2.006 54.042 52.037 -0.003 0.000 0.631 382 A CB -0.767 18.231 19.000 -0.003 0.000 0.814 382 A HN 0.616 nan 8.150 nan 0.000 0.446 383 D N -0.166 120.235 120.400 0.000 0.000 2.149 383 D HA 0.030 4.670 4.640 0.000 0.000 0.201 383 D C 2.239 178.541 176.300 0.004 0.000 0.972 383 D CA 1.306 55.308 54.000 0.002 0.000 0.835 383 D CB -0.374 40.427 40.800 0.001 0.000 0.966 383 D HN 0.432 nan 8.370 nan 0.000 0.476 384 A N 1.017 123.839 122.820 0.003 0.000 1.972 384 A HA -0.104 4.216 4.320 0.000 0.000 0.219 384 A C 2.385 179.975 177.584 0.010 0.000 1.169 384 A CA 0.742 52.783 52.037 0.005 0.000 0.635 384 A CB -0.711 18.290 19.000 0.002 0.000 0.810 384 A HN 0.162 nan 8.150 nan 0.000 0.446 385 L N -1.288 119.940 121.223 0.008 0.000 2.012 385 L HA -0.198 4.142 4.340 0.000 0.000 0.210 385 L C 2.813 179.693 176.870 0.016 0.000 1.073 385 L CA 1.854 56.701 54.840 0.012 0.000 0.748 385 L CB -0.442 41.622 42.059 0.009 0.000 0.891 385 L HN 0.396 nan 8.230 nan 0.000 0.431 386 R N 0.313 120.821 120.500 0.013 0.000 2.081 386 R HA -0.145 4.195 4.340 0.000 0.000 0.235 386 R C 2.292 178.603 176.300 0.019 0.000 1.131 386 R CA 1.406 57.515 56.100 0.016 0.000 0.960 386 R CB -0.204 30.104 30.300 0.012 0.000 0.856 386 R HN 0.292 nan 8.270 nan 0.000 0.436 387 I N 0.218 120.797 120.570 0.015 0.000 2.252 387 I HA -0.235 3.935 4.170 0.000 0.000 0.245 387 I C 2.488 178.618 176.117 0.022 0.000 1.102 387 I CA 1.211 62.519 61.300 0.013 0.000 1.385 387 I CB -0.326 37.678 38.000 0.007 0.000 1.064 387 I HN 0.247 nan 8.210 nan 0.000 0.414 388 A N 0.386 123.222 122.820 0.027 0.000 1.902 388 A HA -0.263 4.057 4.320 0.000 0.000 0.217 388 A C 2.228 179.841 177.584 0.048 0.000 1.181 388 A CA 2.016 54.076 52.037 0.039 0.000 0.623 388 A CB -0.545 18.477 19.000 0.036 0.000 0.818 388 A HN 0.385 nan 8.150 nan 0.000 0.443 389 E N -0.040 120.184 120.200 0.041 0.000 2.110 389 E HA -0.187 4.163 4.350 0.000 0.000 0.193 389 E C 2.116 178.753 176.600 0.063 0.000 0.988 389 E CA 1.457 57.885 56.400 0.046 0.000 0.804 389 E CB -0.241 29.481 29.700 0.036 0.000 0.745 389 E HN 0.579 nan 8.360 nan 0.000 0.458 390 R N -0.187 120.349 120.500 0.060 0.000 2.081 390 R HA -0.082 4.258 4.340 0.000 0.000 0.235 390 R C 2.319 178.686 176.300 0.112 0.000 1.131 390 R CA 1.646 57.797 56.100 0.085 0.000 0.960 390 R CB -0.313 30.014 30.300 0.046 0.000 0.856 390 R HN 0.257 nan 8.270 nan 0.000 0.436 391 I N 0.168 120.779 120.570 0.067 0.000 2.252 391 I HA -0.264 3.906 4.170 0.000 0.000 0.245 391 I C 2.782 178.980 176.117 0.135 0.000 1.102 391 I CA 1.133 62.475 61.300 0.070 0.000 1.385 391 I CB -0.340 37.688 38.000 0.046 0.000 1.064 391 I HN 0.226 nan 8.210 nan 0.000 0.414 392 R N 0.874 121.445 120.500 0.118 0.000 2.091 392 R HA -0.187 4.153 4.340 0.000 0.000 0.238 392 R C 2.323 178.695 176.300 0.119 0.000 1.136 392 R CA 1.596 57.766 56.100 0.117 0.000 0.959 392 R CB -0.100 30.249 30.300 0.081 0.000 0.856 392 R HN 0.318 nan 8.270 nan 0.000 0.437 393 M N -0.943 118.723 119.600 0.109 0.000 2.175 393 M HA -0.151 4.329 4.480 0.000 0.000 0.264 393 M C 2.041 178.377 176.300 0.060 0.000 1.063 393 M CA 1.347 56.690 55.300 0.073 0.000 1.119 393 M CB -0.619 32.010 32.600 0.049 0.000 1.377 393 M HN 0.309 nan 8.290 nan 0.000 0.415 394 H N -0.148 118.948 119.070 0.043 0.000 2.423 394 H HA -0.085 4.471 4.556 0.000 0.000 0.297 394 H C 2.238 177.609 175.328 0.072 0.000 1.075 394 H CA 1.933 57.999 56.048 0.030 0.000 1.342 394 H CB 0.138 29.895 29.762 -0.007 0.000 1.395 394 H HN 0.373 nan 8.280 nan 0.000 0.530 395 V N -0.673 119.388 119.914 0.245 0.000 2.407 395 V HA -0.118 4.002 4.120 0.000 0.000 0.245 395 V C 2.534 178.806 176.094 0.297 0.000 1.041 395 V CA 1.690 64.198 62.300 0.345 0.000 1.040 395 V CB -0.637 31.448 31.823 0.437 0.000 0.671 395 V HN 0.354 nan 8.190 nan 0.000 0.455 396 S N 1.215 117.024 115.700 0.180 0.000 2.461 396 S HA 0.132 4.602 4.470 0.000 0.000 0.228 396 S C 1.931 176.586 174.600 0.091 0.000 1.005 396 S CA 0.945 59.221 58.200 0.127 0.000 0.942 396 S CB -0.650 62.602 63.200 0.087 0.000 0.776 396 S HN 0.816 nan 8.310 nan 0.000 0.514 397 G N 0.096 108.929 108.800 0.055 0.000 2.848 397 G HA2 0.310 4.270 3.960 0.000 0.000 0.208 397 G HA3 0.310 4.270 3.960 0.000 0.000 0.208 397 G C 0.170 175.072 174.900 0.004 0.000 1.152 397 G CA 0.344 45.445 45.100 0.001 0.000 0.789 397 G HN 0.574 nan 8.290 nan 0.000 0.531 398 S N -0.036 115.696 115.700 0.053 0.000 2.603 398 S HA 0.561 5.031 4.470 0.000 0.000 0.274 398 S C -3.007 171.670 174.600 0.129 0.000 1.168 398 S CA -1.002 57.225 58.200 0.045 0.000 0.963 398 S CB 2.027 65.218 63.200 -0.014 0.000 1.078 398 S HN -0.096 nan 8.310 nan 0.000 0.477 399 P HA 0.294 nan 4.420 nan 0.000 0.271 399 P C -0.850 176.592 177.300 0.236 0.000 1.218 399 P CA -0.073 63.143 63.100 0.194 0.000 0.780 399 P CB 0.186 31.949 31.700 0.104 0.000 0.901 400 F N 0.014 119.976 119.950 0.020 0.000 2.382 400 F HA 0.194 4.721 4.527 0.000 0.000 0.331 400 F C 1.164 176.962 175.800 -0.003 0.000 1.121 400 F CA -0.218 57.796 58.000 0.022 0.000 1.183 400 F CB 0.750 39.774 39.000 0.040 0.000 1.207 400 F HN 0.082 nan 8.300 nan 0.000 0.555 401 T N 3.444 118.072 114.554 0.124 0.000 2.891 401 T HA 0.302 4.652 4.350 0.000 0.000 0.315 401 T C 0.811 175.558 174.700 0.079 0.000 1.054 401 T CA -0.589 61.549 62.100 0.064 0.000 0.958 401 T CB 0.285 69.163 68.868 0.017 0.000 1.008 401 T HN 0.307 nan 8.240 nan 0.000 0.521 402 V N 2.158 122.093 119.914 0.036 0.000 2.458 402 V HA 0.326 4.447 4.120 0.000 0.000 0.180 402 V C 1.749 177.851 176.094 0.013 0.000 1.083 402 V CA -0.310 61.988 62.300 -0.004 0.000 1.279 402 V CB -1.094 30.636 31.823 -0.155 0.000 0.803 402 V HN 0.812 nan 8.190 nan 0.000 0.469 403 A N 0.370 123.174 122.820 -0.027 0.000 2.666 403 A HA -0.060 4.260 4.320 0.000 0.000 0.289 403 A C 0.730 178.372 177.584 0.098 0.000 1.478 403 A CA 0.578 52.631 52.037 0.028 0.000 1.079 403 A CB -2.127 16.874 19.000 0.002 0.000 1.015 403 A HN 0.966 nan 8.150 nan 0.000 0.582 404 H N 0.913 119.985 119.070 0.004 0.000 2.041 404 H HA -0.207 4.349 4.556 0.000 0.000 0.325 404 H C 1.559 176.889 175.328 0.005 0.000 0.902 404 H CA 1.386 57.440 56.048 0.010 0.000 1.073 404 H CB -1.087 28.683 29.762 0.014 0.000 1.583 404 H HN 1.869 nan 8.280 nan 0.000 0.331 405 G N 1.378 110.153 108.800 -0.041 0.000 2.284 405 G HA2 -0.379 3.581 3.960 0.000 0.000 0.247 405 G HA3 -0.379 3.581 3.960 0.000 0.000 0.247 405 G C 1.502 176.374 174.900 -0.046 0.000 1.012 405 G CA 0.382 45.429 45.100 -0.087 0.000 0.618 405 G HN 0.597 nan 8.290 nan 0.000 0.521 406 R N 0.756 121.242 120.500 -0.023 0.000 2.317 406 R HA 0.330 4.670 4.340 0.000 0.000 0.208 406 R C 0.366 176.658 176.300 -0.014 0.000 0.914 406 R CA 0.502 56.593 56.100 -0.015 0.000 1.060 406 R CB 0.351 30.650 30.300 -0.002 0.000 1.015 406 R HN 0.503 nan 8.270 nan 0.000 0.498 407 E N 0.182 120.369 120.200 -0.021 0.000 2.356 407 E HA 0.318 4.668 4.350 0.000 0.000 0.275 407 E C -0.899 175.682 176.600 -0.032 0.000 0.904 407 E CA -0.739 55.639 56.400 -0.036 0.000 0.757 407 E CB 2.015 31.672 29.700 -0.072 0.000 1.232 407 E HN -0.145 nan 8.360 nan 0.000 0.442 408 M N 1.878 121.464 119.600 -0.024 0.000 2.537 408 M HA 0.552 5.032 4.480 0.000 0.000 0.324 408 M C -0.915 175.377 176.300 -0.013 0.000 1.187 408 M CA -1.045 54.257 55.300 0.004 0.000 0.993 408 M CB 0.719 33.330 32.600 0.019 0.000 1.666 408 M HN 0.400 nan 8.290 nan 0.000 0.461 409 L N 3.041 124.284 121.223 0.034 0.000 2.528 409 L HA 0.455 4.795 4.340 0.000 0.000 0.267 409 L C -1.179 175.729 176.870 0.063 0.000 0.961 409 L CA -0.186 54.656 54.840 0.003 0.000 0.866 409 L CB 1.414 43.418 42.059 -0.090 0.000 1.248 409 L HN 0.592 nan 8.230 nan 0.000 0.404 410 N N 3.439 122.168 118.700 0.049 0.000 2.520 410 N HA 0.520 5.260 4.740 0.000 0.000 0.273 410 N C -0.958 174.549 175.510 -0.005 0.000 1.155 410 N CA -0.033 53.053 53.050 0.061 0.000 0.967 410 N CB 1.843 40.367 38.487 0.061 0.000 1.092 410 N HN 0.380 nan 8.380 nan 0.000 0.457 411 V N 0.902 120.794 119.914 -0.036 0.000 2.760 411 V HA 0.556 4.676 4.120 0.000 0.000 0.309 411 V C 0.047 176.128 176.094 -0.023 0.000 1.077 411 V CA -0.807 61.399 62.300 -0.157 0.000 0.910 411 V CB 2.053 33.474 31.823 -0.670 0.000 1.008 411 V HN 0.830 nan 8.190 nan 0.000 0.424 412 T N 1.710 116.258 114.554 -0.012 0.000 2.901 412 T HA 0.890 5.240 4.350 0.000 0.000 0.293 412 T C -0.659 174.022 174.700 -0.031 0.000 1.084 412 T CA -0.743 61.367 62.100 0.017 0.000 1.008 412 T CB 2.243 71.133 68.868 0.037 0.000 1.170 412 T HN 0.846 nan 8.240 nan 0.000 0.509 413 I N -1.754 118.808 120.570 -0.013 0.000 2.828 413 I HA 0.804 4.974 4.170 0.000 0.000 0.302 413 I C -0.875 175.224 176.117 -0.030 0.000 1.101 413 I CA -1.048 60.222 61.300 -0.051 0.000 1.031 413 I CB 2.516 40.496 38.000 -0.033 0.000 1.231 413 I HN 0.544 nan 8.210 nan 0.000 0.427 414 S N 4.994 120.664 115.700 -0.051 0.000 2.475 414 S HA 0.718 5.188 4.470 0.000 0.000 0.298 414 S C -0.368 174.233 174.600 0.002 0.000 1.119 414 S CA -0.559 57.623 58.200 -0.031 0.000 1.085 414 S CB 1.315 64.480 63.200 -0.059 0.000 1.028 414 S HN 0.449 nan 8.310 nan 0.000 0.489 415 I N 1.797 122.378 120.570 0.018 0.000 2.498 415 I HA 0.542 4.713 4.170 0.000 0.000 0.290 415 I C 0.401 176.535 176.117 0.029 0.000 1.032 415 I CA -0.749 60.573 61.300 0.037 0.000 1.073 415 I CB 2.153 40.183 38.000 0.051 0.000 1.251 415 I HN 0.702 nan 8.210 nan 0.000 0.426 416 G N 4.857 113.677 108.800 0.033 0.000 2.416 416 G HA2 0.694 4.654 3.960 0.000 0.000 0.329 416 G HA3 0.694 4.654 3.960 0.000 0.000 0.329 416 G C -1.037 173.874 174.900 0.020 0.000 1.173 416 G CA -0.413 44.703 45.100 0.028 0.000 0.929 416 G HN 0.341 nan 8.290 nan 0.000 0.475 417 V N 0.451 120.374 119.914 0.014 0.000 2.789 417 V HA 0.848 4.968 4.120 0.000 0.000 0.311 417 V C -0.021 176.072 176.094 -0.002 0.000 1.073 417 V CA -0.728 61.576 62.300 0.007 0.000 0.921 417 V CB 1.633 33.461 31.823 0.009 0.000 1.009 417 V HN 0.928 nan 8.190 nan 0.000 0.426 418 S N 1.461 117.155 115.700 -0.010 0.000 2.615 418 S HA 0.937 5.407 4.470 0.000 0.000 0.269 418 S C -1.301 173.285 174.600 -0.022 0.000 1.161 418 S CA 0.232 58.421 58.200 -0.018 0.000 0.817 418 S CB 2.000 65.189 63.200 -0.019 0.000 1.131 418 S HN 1.608 nan 8.310 nan 0.000 0.467 419 A N 1.262 124.063 122.820 -0.030 0.000 2.556 419 A HA 0.807 5.127 4.320 0.000 0.000 0.294 419 A C 0.028 177.590 177.584 -0.036 0.000 1.091 419 A CA -0.293 51.727 52.037 -0.030 0.000 0.704 419 A CB 0.995 19.977 19.000 -0.029 0.000 1.300 419 A HN 1.255 nan 8.150 nan 0.000 0.406 420 T N -1.024 113.514 114.554 -0.028 0.000 2.802 420 T HA 0.544 4.894 4.350 0.000 0.000 0.305 420 T C 0.210 174.890 174.700 -0.033 0.000 1.053 420 T CA 0.299 62.385 62.100 -0.025 0.000 1.058 420 T CB 1.089 69.947 68.868 -0.016 0.000 0.988 420 T HN 2.117 nan 8.240 nan 0.000 0.539 421 A N 1.104 123.909 122.820 -0.024 0.000 3.005 421 A HA 0.732 5.052 4.320 0.000 0.000 0.308 421 A C 0.688 178.282 177.584 0.017 0.000 1.173 421 A CA -0.033 51.987 52.037 -0.030 0.000 0.796 421 A CB -0.096 18.840 19.000 -0.107 0.000 1.325 421 A HN 2.242 nan 8.150 nan 0.000 0.467 422 G N 0.861 109.669 108.800 0.013 0.000 2.632 422 G HA2 -0.212 3.748 3.960 0.000 0.000 0.224 422 G HA3 -0.212 3.748 3.960 0.000 0.000 0.224 422 G C 0.671 175.585 174.900 0.024 0.000 1.341 422 G CA 0.468 45.582 45.100 0.024 0.000 0.880 422 G HN 0.796 nan 8.290 nan 0.000 0.566 423 E N -0.158 120.057 120.200 0.025 0.000 2.158 423 E HA 0.059 4.409 4.350 0.000 0.000 0.191 423 E C 2.515 179.126 176.600 0.017 0.000 0.982 423 E CA 1.261 57.671 56.400 0.016 0.000 0.823 423 E CB -0.575 29.133 29.700 0.013 0.000 0.766 423 E HN 0.768 nan 8.360 nan 0.000 0.468 424 G N 0.296 109.112 108.800 0.027 0.000 2.712 424 G HA2 -0.119 3.841 3.960 0.000 0.000 0.212 424 G HA3 -0.119 3.841 3.960 0.000 0.000 0.212 424 G C 0.507 175.423 174.900 0.028 0.000 1.142 424 G CA -0.160 44.954 45.100 0.023 0.000 0.789 424 G HN 0.132 nan 8.290 nan 0.000 0.535 425 D N 0.402 120.823 120.400 0.034 0.000 2.357 425 D HA 0.393 5.033 4.640 0.000 0.000 0.242 425 D C -0.078 176.232 176.300 0.018 0.000 1.153 425 D CA 0.560 54.581 54.000 0.035 0.000 0.918 425 D CB 1.081 41.900 40.800 0.031 0.000 1.181 425 D HN -0.004 nan 8.370 nan 0.000 0.435 426 T N 2.482 117.045 114.554 0.016 0.000 2.906 426 T HA 0.324 4.674 4.350 0.000 0.000 0.295 426 T C -1.867 172.834 174.700 0.002 0.000 1.061 426 T CA -1.170 60.934 62.100 0.007 0.000 1.000 426 T CB 2.004 70.878 68.868 0.010 0.000 1.103 426 T HN 0.126 nan 8.240 nan 0.000 0.486 427 P HA -0.103 nan 4.420 nan 0.000 0.216 427 P C 1.190 178.488 177.300 -0.003 0.000 1.153 427 P CA 1.150 64.245 63.100 -0.008 0.000 0.858 427 P CB 0.269 31.964 31.700 -0.009 0.000 0.789 428 E N -0.334 119.870 120.200 0.007 0.000 2.058 428 E HA -0.177 4.173 4.350 0.000 0.000 0.194 428 E C 2.162 178.769 176.600 0.012 0.000 0.997 428 E CA 1.792 58.201 56.400 0.015 0.000 0.801 428 E CB -1.246 28.463 29.700 0.016 0.000 0.746 428 E HN 0.151 nan 8.360 nan 0.000 0.450 429 A N 0.316 123.143 122.820 0.012 0.000 1.930 429 A HA -0.123 4.197 4.320 0.000 0.000 0.217 429 A C 2.147 179.738 177.584 0.012 0.000 1.175 429 A CA 1.211 53.259 52.037 0.018 0.000 0.627 429 A CB -0.577 18.440 19.000 0.029 0.000 0.815 429 A HN 0.264 nan 8.150 nan 0.000 0.443 430 L N -0.219 121.004 121.223 0.001 0.000 1.994 430 L HA -0.071 4.269 4.340 0.000 0.000 0.208 430 L C 2.233 179.090 176.870 -0.022 0.000 1.071 430 L CA 1.752 56.585 54.840 -0.012 0.000 0.745 430 L CB -0.487 41.560 42.059 -0.021 0.000 0.892 430 L HN 0.381 nan 8.230 nan 0.000 0.431 431 L N -0.680 120.524 121.223 -0.032 0.000 2.201 431 L HA -0.188 4.152 4.340 0.000 0.000 0.212 431 L C 2.552 179.411 176.870 -0.017 0.000 1.105 431 L CA 1.219 56.027 54.840 -0.053 0.000 0.775 431 L CB -0.493 41.519 42.059 -0.079 0.000 0.913 431 L HN 0.291 nan 8.230 nan 0.000 0.440 432 K N 0.317 120.718 120.400 0.002 0.000 2.097 432 K HA -0.157 4.164 4.320 0.000 0.000 0.205 432 K C 2.247 178.853 176.600 0.011 0.000 1.050 432 K CA 1.110 57.403 56.287 0.011 0.000 0.938 432 K CB 0.080 32.588 32.500 0.013 0.000 0.718 432 K HN 0.040 nan 8.250 nan 0.000 0.442 433 R N -0.333 120.172 120.500 0.009 0.000 2.075 433 R HA -0.036 4.304 4.340 0.000 0.000 0.232 433 R C 2.209 178.516 176.300 0.012 0.000 1.126 433 R CA 1.411 57.519 56.100 0.012 0.000 0.963 433 R CB -0.302 30.002 30.300 0.006 0.000 0.858 433 R HN 0.256 nan 8.270 nan 0.000 0.435 434 A N 0.477 123.298 122.820 0.000 0.000 1.933 434 A HA -0.222 4.098 4.320 0.000 0.000 0.218 434 A C 1.731 179.327 177.584 0.020 0.000 1.175 434 A CA 1.948 53.985 52.037 0.001 0.000 0.628 434 A CB -0.517 18.467 19.000 -0.027 0.000 0.814 434 A HN 0.328 nan 8.150 nan 0.000 0.444 435 D N -0.589 119.825 120.400 0.024 0.000 2.117 435 D HA -0.124 4.516 4.640 0.000 0.000 0.198 435 D C 1.929 178.272 176.300 0.072 0.000 0.982 435 D CA 1.483 55.512 54.000 0.049 0.000 0.828 435 D CB -0.106 40.720 40.800 0.044 0.000 0.967 435 D HN 0.610 nan 8.370 nan 0.000 0.464 436 E N -0.467 119.765 120.200 0.055 0.000 2.118 436 E HA -0.112 4.238 4.350 0.000 0.000 0.195 436 E C 2.174 178.845 176.600 0.119 0.000 0.992 436 E CA 0.988 57.438 56.400 0.082 0.000 0.804 436 E CB -0.259 29.471 29.700 0.050 0.000 0.741 436 E HN 0.381 nan 8.360 nan 0.000 0.458 437 G N 0.727 109.571 108.800 0.075 0.000 2.422 437 G HA2 -0.232 3.728 3.960 0.000 0.000 0.218 437 G HA3 -0.232 3.728 3.960 0.000 0.000 0.218 437 G C 1.724 176.660 174.900 0.061 0.000 1.146 437 G CA 0.690 45.825 45.100 0.059 0.000 0.769 437 G HN 0.131 nan 8.290 nan 0.000 0.547 438 V N -0.257 119.700 119.914 0.072 0.000 2.358 438 V HA -0.161 3.959 4.120 0.000 0.000 0.246 438 V C 2.256 178.395 176.094 0.075 0.000 1.047 438 V CA 1.621 63.958 62.300 0.061 0.000 1.035 438 V CB -0.651 31.211 31.823 0.066 0.000 0.658 438 V HN 0.480 nan 8.190 nan 0.000 0.452 439 Y N 0.959 121.258 120.300 -0.001 0.000 2.181 439 Y HA -0.300 4.250 4.550 0.000 0.000 0.288 439 Y C 2.693 178.590 175.900 -0.004 0.000 1.146 439 Y CA 2.362 60.461 58.100 -0.002 0.000 1.164 439 Y CB -0.160 38.303 38.460 0.004 0.000 0.982 439 Y HN 0.292 nan 8.280 nan 0.000 0.515 440 Q N -0.421 119.399 119.800 0.034 0.000 2.230 440 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 440 Q C 2.180 178.137 176.000 -0.072 0.000 0.963 440 Q CA 0.964 56.743 55.803 -0.041 0.000 0.866 440 Q CB -0.219 28.545 28.738 0.043 0.000 0.931 440 Q HN 0.559 nan 8.270 nan 0.000 0.452 441 A N 0.733 123.525 122.820 -0.048 0.000 2.015 441 A HA -0.131 4.189 4.320 0.000 0.000 0.219 441 A C 1.756 179.289 177.584 -0.086 0.000 1.163 441 A CA 1.236 53.244 52.037 -0.048 0.000 0.646 441 A CB -0.118 18.867 19.000 -0.024 0.000 0.806 441 A HN 0.283 nan 8.150 nan 0.000 0.448 442 K N -0.380 119.940 120.400 -0.134 0.000 2.305 442 K HA 0.202 4.523 4.320 0.000 0.000 0.199 442 K C 2.087 178.576 176.600 -0.184 0.000 1.047 442 K CA 0.686 56.872 56.287 -0.168 0.000 0.976 442 K CB -0.107 32.277 32.500 -0.193 0.000 0.765 442 K HN 0.390 nan 8.250 nan 0.000 0.474 443 A N 1.459 124.139 122.820 -0.233 0.000 1.968 443 A HA -0.138 4.182 4.320 0.000 0.000 0.217 443 A C 2.151 179.674 177.584 -0.102 0.000 1.169 443 A CA 1.840 53.758 52.037 -0.198 0.000 0.638 443 A CB -0.479 18.379 19.000 -0.238 0.000 0.812 443 A HN 0.337 nan 8.150 nan 0.000 0.446 444 S N -1.794 113.859 115.700 -0.079 0.000 2.461 444 S HA 0.342 4.812 4.470 0.000 0.000 0.228 444 S C 1.256 175.837 174.600 -0.032 0.000 1.005 444 S CA 1.257 59.431 58.200 -0.043 0.000 0.942 444 S CB -0.115 63.067 63.200 -0.030 0.000 0.776 444 S HN 1.833 nan 8.310 nan 0.000 0.514 445 G N 0.955 109.729 108.800 -0.043 0.000 2.165 445 G HA2 -0.011 3.949 3.960 0.000 0.000 0.144 445 G HA3 -0.011 3.949 3.960 0.000 0.000 0.144 445 G C 0.052 174.938 174.900 -0.023 0.000 1.049 445 G CA -0.368 44.719 45.100 -0.021 0.000 0.741 445 G HN 0.551 nan 8.290 nan 0.000 0.493 446 R N -1.667 118.796 120.500 -0.061 0.000 3.777 446 R HA -0.222 4.118 4.340 0.000 0.000 0.525 446 R C 0.609 176.887 176.300 -0.037 0.000 0.241 446 R CA 0.583 56.634 56.100 -0.081 0.000 1.635 446 R CB -0.899 29.316 30.300 -0.142 0.000 1.033 446 R HN 1.378 nan 8.270 nan 0.000 0.552 447 N N -0.351 118.328 118.700 -0.036 0.000 2.696 447 N HA -0.215 4.525 4.740 0.000 0.000 0.256 447 N C -1.508 174.005 175.510 0.005 0.000 1.031 447 N CA 1.534 54.583 53.050 -0.003 0.000 0.730 447 N CB -0.681 37.817 38.487 0.019 0.000 0.894 447 N HN 0.835 nan 8.380 nan 0.000 0.544 448 A N -1.176 121.644 122.820 -0.001 0.000 2.557 448 A HA 0.788 5.108 4.320 0.000 0.000 0.292 448 A C -1.064 176.526 177.584 0.010 0.000 1.139 448 A CA -0.227 51.813 52.037 0.006 0.000 0.665 448 A CB 1.636 20.634 19.000 -0.002 0.000 1.285 448 A HN 0.344 nan 8.150 nan 0.000 0.433 449 V N 0.094 120.016 119.914 0.014 0.000 2.588 449 V HA 0.667 4.787 4.120 0.000 0.000 0.304 449 V C -0.901 175.200 176.094 0.013 0.000 1.042 449 V CA -0.509 61.801 62.300 0.017 0.000 0.877 449 V CB 1.545 33.382 31.823 0.023 0.000 0.996 449 V HN 0.766 nan 8.190 nan 0.000 0.425 450 V N 3.157 123.080 119.914 0.014 0.000 2.569 450 V HA 0.709 4.829 4.120 0.000 0.000 0.301 450 V C 0.507 176.610 176.094 0.016 0.000 1.044 450 V CA -0.372 61.936 62.300 0.014 0.000 0.874 450 V CB 1.982 33.814 31.823 0.015 0.000 1.002 450 V HN 0.982 nan 8.190 nan 0.000 0.424 451 G N 3.615 112.422 108.800 0.012 0.000 2.400 451 G HA2 0.640 4.600 3.960 0.000 0.000 0.301 451 G HA3 0.640 4.600 3.960 0.000 0.000 0.301 451 G C -0.699 174.205 174.900 0.007 0.000 1.154 451 G CA -0.454 44.651 45.100 0.007 0.000 0.852 451 G HN 0.436 nan 8.290 nan 0.000 0.511 452 K N 0.628 121.030 120.400 0.002 0.000 2.545 452 K HA 0.583 4.903 4.320 0.000 0.000 0.252 452 K C -0.389 176.200 176.600 -0.019 0.000 0.948 452 K CA -0.477 55.811 56.287 0.002 0.000 0.827 452 K CB 2.015 34.523 32.500 0.014 0.000 1.128 452 K HN 0.628 nan 8.250 nan 0.000 0.429 453 A N 1.391 124.191 122.820 -0.033 0.000 2.281 453 A HA 0.740 5.061 4.320 0.000 0.000 0.329 453 A C -0.073 177.433 177.584 -0.130 0.000 1.122 453 A CA -0.574 51.414 52.037 -0.082 0.000 0.850 453 A CB 0.998 19.951 19.000 -0.080 0.000 1.207 453 A HN 0.639 nan 8.150 nan 0.000 0.495 454 A N 2.363 124.990 122.820 -0.323 0.000 3.118 454 A HA 0.594 4.914 4.320 0.000 0.000 0.256 454 A C 0.080 177.104 177.584 -0.932 0.000 1.667 454 A CA -0.067 51.478 52.037 -0.820 0.000 1.338 454 A CB -0.973 17.192 19.000 -1.391 0.000 1.127 454 A HN 0.908 nan 8.150 nan 0.000 0.634 455 H N 0.000 119.072 119.070 0.004 0.000 2.539 455 H HA 0.000 4.556 4.556 0.000 0.000 0.296 455 H CA 0.000 56.050 56.048 0.004 0.000 1.023 455 H CB 0.000 29.764 29.762 0.003 0.000 1.292 455 H HN 0.000 nan 8.280 nan 0.000 0.496