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 2wbd_1_B DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXXKLDVLSN DLVMNMLKSS FATCVLVSEE DKHAIIVEPE DATA SEQUENCE KRGKYVVCFD PLDGSSNIDC LVSVGTIFGI YRKKSTDEPS EKDALQPGRN DATA SEQUENCE LVAAGYALYG SATMLVLAMD CGVNCFMLDP AIGEFILVDK DVKIKKKGKI DATA SEQUENCE YSLNEGYAKD FDPAVTEYIQ RKKFPPDNSA PYGARYVGSM VADVHRTLVY DATA SEQUENCE GGIFLYPANK KSPNGKLRLL YECNPMAYVM EKAGGMATTG KEAVLDVIPT DATA SEQUENCE DIHQRAPVIL GSPDDVLEFL KVYEKHSA 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.321 176.300 0.035 0.000 2.045 9 D CA 0.000 54.017 54.000 0.028 0.000 0.868 9 D CB 0.000 40.820 40.800 0.033 0.000 0.688 10 V N 2.126 122.062 119.914 0.036 0.000 2.872 10 V HA 0.263 4.383 4.120 -0.001 0.000 0.307 10 V C -0.203 175.935 176.094 0.072 0.000 1.072 10 V CA 0.528 62.856 62.300 0.046 0.000 1.148 10 V CB 0.959 32.807 31.823 0.041 0.000 0.954 10 V HN 0.540 nan 8.190 nan 0.000 0.490 11 N N 2.085 120.842 118.700 0.095 0.000 2.235 11 N HA 0.614 5.353 4.740 -0.001 0.000 0.293 11 N C -0.762 174.870 175.510 0.202 0.000 1.083 11 N CA -0.108 53.034 53.050 0.153 0.000 0.801 11 N CB 2.469 41.066 38.487 0.183 0.000 1.559 11 N HN 0.890 nan 8.380 nan 0.000 0.472 12 T N -0.766 113.925 114.554 0.229 0.000 2.940 12 T HA 0.338 4.687 4.350 -0.001 0.000 0.288 12 T C 1.162 175.995 174.700 0.221 0.000 1.045 12 T CA -0.694 61.542 62.100 0.227 0.000 1.018 12 T CB 1.229 70.175 68.868 0.130 0.000 1.151 12 T HN 0.246 nan 8.240 nan 0.000 0.529 13 L N 1.246 122.445 121.223 -0.040 0.000 2.083 13 L HA 0.009 4.349 4.340 -0.001 0.000 0.209 13 L C 2.450 179.243 176.870 -0.127 0.000 1.083 13 L CA 2.242 56.766 54.840 -0.526 0.000 0.752 13 L CB -1.351 40.201 42.059 -0.845 0.000 0.899 13 L HN 0.969 nan 8.230 nan 0.000 0.433 14 T N -0.778 113.760 114.554 -0.026 0.000 2.737 14 T HA -0.188 4.162 4.350 -0.001 0.000 0.265 14 T C 1.979 176.709 174.700 0.050 0.000 1.038 14 T CA 1.473 63.575 62.100 0.004 0.000 1.144 14 T CB -0.337 68.536 68.868 0.009 0.000 0.866 14 T HN 0.361 nan 8.240 nan 0.000 0.434 15 R N 0.105 120.657 120.500 0.087 0.000 2.081 15 R HA -0.076 4.264 4.340 -0.001 0.000 0.235 15 R C 2.273 178.654 176.300 0.135 0.000 1.131 15 R CA 1.301 57.459 56.100 0.097 0.000 0.960 15 R CB -0.457 29.907 30.300 0.108 0.000 0.856 15 R HN 0.435 nan 8.270 nan 0.000 0.436 16 F N 0.596 120.580 119.950 0.057 0.000 2.146 16 F HA -0.134 4.392 4.527 -0.001 0.000 0.298 16 F C 1.852 177.679 175.800 0.045 0.000 1.096 16 F CA 1.302 59.356 58.000 0.091 0.000 1.275 16 F CB -0.356 38.783 39.000 0.231 0.000 1.008 16 F HN -0.195 nan 8.300 nan 0.000 0.480 17 V N 0.787 120.791 119.914 0.151 0.000 2.358 17 V HA -0.327 3.793 4.120 -0.001 0.000 0.246 17 V C 2.457 178.498 176.094 -0.088 0.000 1.047 17 V CA 2.228 64.526 62.300 -0.004 0.000 1.035 17 V CB -0.535 31.319 31.823 0.051 0.000 0.658 17 V HN 0.420 nan 8.190 nan 0.000 0.452 18 M N -0.048 119.526 119.600 -0.045 0.000 2.117 18 M HA -0.214 4.266 4.480 -0.001 0.000 0.262 18 M C 2.280 178.536 176.300 -0.073 0.000 1.065 18 M CA 2.340 57.612 55.300 -0.046 0.000 1.114 18 M CB -0.434 32.154 32.600 -0.019 0.000 1.361 18 M HN 0.570 nan 8.290 nan 0.000 0.408 19 E N -0.247 119.894 120.200 -0.099 0.000 2.158 19 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 19 E C 1.478 177.985 176.600 -0.156 0.000 0.982 19 E CA 0.825 57.161 56.400 -0.107 0.000 0.823 19 E CB -0.246 29.404 29.700 -0.083 0.000 0.766 19 E HN 0.472 nan 8.360 nan 0.000 0.468 20 E N 0.972 121.016 120.200 -0.261 0.000 2.107 20 E HA -0.076 4.274 4.350 -0.001 0.000 0.191 20 E C 2.146 178.666 176.600 -0.133 0.000 0.982 20 E CA 1.068 57.318 56.400 -0.249 0.000 0.809 20 E CB -0.172 29.285 29.700 -0.405 0.000 0.756 20 E HN 0.499 nan 8.360 nan 0.000 0.459 21 G N 1.438 110.173 108.800 -0.108 0.000 2.402 21 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.216 21 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.216 21 G C 1.703 176.578 174.900 -0.041 0.000 1.162 21 G CA 0.334 45.400 45.100 -0.057 0.000 0.777 21 G HN 0.146 nan 8.290 nan 0.000 0.539 22 R N 0.288 120.760 120.500 -0.048 0.000 2.081 22 R HA -0.011 4.329 4.340 -0.001 0.000 0.235 22 R C 2.641 178.922 176.300 -0.032 0.000 1.131 22 R CA 1.289 57.369 56.100 -0.034 0.000 0.960 22 R CB -0.259 30.021 30.300 -0.033 0.000 0.856 22 R HN 0.288 nan 8.270 nan 0.000 0.436 23 K N 0.388 120.761 120.400 -0.046 0.000 2.020 23 K HA -0.144 4.175 4.320 -0.001 0.000 0.212 23 K C 1.914 178.499 176.600 -0.025 0.000 1.050 23 K CA 1.708 57.972 56.287 -0.039 0.000 0.929 23 K CB -0.187 32.280 32.500 -0.055 0.000 0.714 23 K HN 0.147 nan 8.250 nan 0.000 0.443 24 A N 0.726 123.531 122.820 -0.025 0.000 2.239 24 A HA -0.051 4.269 4.320 -0.001 0.000 0.209 24 A C 0.288 177.872 177.584 0.000 0.000 1.171 24 A CA 0.491 52.523 52.037 -0.008 0.000 0.768 24 A CB -0.334 18.665 19.000 -0.003 0.000 0.790 24 A HN 0.368 nan 8.150 nan 0.000 0.478 25 R N -2.290 118.207 120.500 -0.005 0.000 3.946 25 R HA -0.183 4.157 4.340 -0.001 0.000 0.329 25 R C 0.836 177.141 176.300 0.007 0.000 1.209 25 R CA 0.467 56.567 56.100 0.000 0.000 0.909 25 R CB -2.573 27.729 30.300 0.002 0.000 1.355 25 R HN 0.661 nan 8.270 nan 0.000 0.539 26 G N 0.204 109.011 108.800 0.012 0.000 2.716 26 G HA2 0.130 4.089 3.960 -0.001 0.000 0.251 26 G HA3 0.130 4.089 3.960 -0.001 0.000 0.251 26 G C 1.143 176.057 174.900 0.023 0.000 1.224 26 G CA 0.377 45.493 45.100 0.026 0.000 0.891 26 G HN 0.276 nan 8.290 nan 0.000 0.561 27 T N -3.619 110.957 114.554 0.037 0.000 3.100 27 T HA 0.352 4.702 4.350 -0.001 0.000 0.253 27 T C 1.759 176.476 174.700 0.028 0.000 1.118 27 T CA 0.946 63.063 62.100 0.030 0.000 1.058 27 T CB 0.163 69.052 68.868 0.036 0.000 0.953 27 T HN 2.125 nan 8.240 nan 0.000 0.515 28 G N 1.142 109.962 108.800 0.033 0.000 2.194 28 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.236 28 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.236 28 G C 0.609 175.532 174.900 0.039 0.000 0.987 28 G CA 0.523 45.636 45.100 0.021 0.000 0.635 28 G HN 0.550 nan 8.290 nan 0.000 0.520 29 E N -0.394 119.860 120.200 0.089 0.000 2.085 29 E HA -0.063 4.287 4.350 -0.001 0.000 0.194 29 E C 2.412 179.076 176.600 0.106 0.000 0.994 29 E CA 1.631 58.121 56.400 0.151 0.000 0.801 29 E CB -0.110 29.747 29.700 0.263 0.000 0.743 29 E HN 0.579 nan 8.360 nan 0.000 0.453 30 L N -0.019 121.227 121.223 0.039 0.000 2.240 30 L HA -0.029 4.310 4.340 -0.001 0.000 0.211 30 L C 2.098 178.886 176.870 -0.137 0.000 1.106 30 L CA 1.461 56.181 54.840 -0.200 0.000 0.793 30 L CB -0.287 41.605 42.059 -0.280 0.000 0.927 30 L HN 0.061 nan 8.230 nan 0.000 0.446 31 T N -0.703 113.812 114.554 -0.065 0.000 2.737 31 T HA -0.201 4.148 4.350 -0.001 0.000 0.265 31 T C 1.777 176.441 174.700 -0.058 0.000 1.038 31 T CA 1.710 63.775 62.100 -0.058 0.000 1.144 31 T CB -0.141 68.704 68.868 -0.037 0.000 0.866 31 T HN 0.434 nan 8.240 nan 0.000 0.434 32 Q N 0.211 119.991 119.800 -0.033 0.000 2.152 32 Q HA -0.122 4.218 4.340 -0.001 0.000 0.206 32 Q C 2.268 178.243 176.000 -0.042 0.000 0.985 32 Q CA 1.069 56.858 55.803 -0.023 0.000 0.863 32 Q CB -0.291 28.453 28.738 0.010 0.000 0.904 32 Q HN 0.298 nan 8.270 nan 0.000 0.422 33 L N 0.408 121.590 121.223 -0.069 0.000 2.044 33 L HA -0.095 4.245 4.340 -0.001 0.000 0.205 33 L C 1.825 178.593 176.870 -0.170 0.000 1.075 33 L CA 1.608 56.382 54.840 -0.110 0.000 0.747 33 L CB -0.874 41.087 42.059 -0.163 0.000 0.903 33 L HN 0.241 nan 8.230 nan 0.000 0.435 34 L N 0.078 121.192 121.223 -0.182 0.000 2.141 34 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 34 L C 2.322 179.071 176.870 -0.202 0.000 1.094 34 L CA 1.503 56.211 54.840 -0.221 0.000 0.763 34 L CB -0.559 41.396 42.059 -0.173 0.000 0.908 34 L HN 0.460 nan 8.230 nan 0.000 0.437 35 N N -0.471 118.147 118.700 -0.135 0.000 2.171 35 N HA -0.159 4.580 4.740 -0.001 0.000 0.184 35 N C 1.881 177.335 175.510 -0.093 0.000 1.021 35 N CA 1.458 54.449 53.050 -0.099 0.000 0.854 35 N CB 0.074 38.524 38.487 -0.062 0.000 0.994 35 N HN 0.026 nan 8.380 nan 0.000 0.426 36 S N -0.023 115.619 115.700 -0.095 0.000 2.383 36 S HA -0.104 4.366 4.470 -0.001 0.000 0.229 36 S C 1.649 176.165 174.600 -0.141 0.000 1.030 36 S CA 0.898 59.043 58.200 -0.092 0.000 1.002 36 S CB -0.415 62.739 63.200 -0.076 0.000 0.829 36 S HN 0.372 nan 8.310 nan 0.000 0.467 37 L N 1.401 122.495 121.223 -0.215 0.000 2.023 37 L HA -0.029 4.310 4.340 -0.001 0.000 0.205 37 L C 2.565 179.296 176.870 -0.233 0.000 1.073 37 L CA 1.735 56.389 54.840 -0.310 0.000 0.745 37 L CB -1.205 40.546 42.059 -0.512 0.000 0.900 37 L HN 0.505 nan 8.230 nan 0.000 0.435 38 C N -0.937 118.240 119.300 -0.205 0.000 2.401 38 C HA -0.215 4.244 4.460 -0.001 0.000 0.276 38 C C 2.654 177.689 174.990 0.074 0.000 1.233 38 C CA 1.830 60.801 59.018 -0.077 0.000 1.753 38 C CB -1.238 26.442 27.740 -0.099 0.000 2.029 38 C HN 0.664 nan 8.230 nan 0.000 0.478 39 T N 0.844 115.399 114.554 0.001 0.000 2.777 39 T HA -0.027 4.322 4.350 -0.001 0.000 0.266 39 T C 2.216 176.917 174.700 0.003 0.000 1.040 39 T CA 1.840 63.945 62.100 0.008 0.000 1.141 39 T CB -0.588 68.269 68.868 -0.019 0.000 0.868 39 T HN 0.761 nan 8.240 nan 0.000 0.444 40 A N 0.927 123.727 122.820 -0.033 0.000 1.902 40 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 40 A C 2.566 180.159 177.584 0.014 0.000 1.181 40 A CA 1.395 53.409 52.037 -0.039 0.000 0.623 40 A CB -1.078 17.862 19.000 -0.101 0.000 0.818 40 A HN 0.350 nan 8.150 nan 0.000 0.443 41 V N 0.232 120.184 119.914 0.064 0.000 2.332 41 V HA -0.300 3.820 4.120 -0.001 0.000 0.248 41 V C 2.482 178.710 176.094 0.223 0.000 1.055 41 V CA 2.392 64.814 62.300 0.204 0.000 1.038 41 V CB -0.643 31.328 31.823 0.247 0.000 0.651 41 V HN 0.548 nan 8.190 nan 0.000 0.450 42 K N -0.024 120.471 120.400 0.158 0.000 2.057 42 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 42 K C 2.260 178.860 176.600 0.000 0.000 1.049 42 K CA 1.497 57.810 56.287 0.043 0.000 0.931 42 K CB -0.371 32.111 32.500 -0.029 0.000 0.714 42 K HN 0.495 nan 8.250 nan 0.000 0.440 43 A N 1.082 123.900 122.820 -0.004 0.000 1.969 43 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 43 A C 2.042 179.590 177.584 -0.060 0.000 1.169 43 A CA 1.108 53.126 52.037 -0.032 0.000 0.635 43 A CB -0.382 18.601 19.000 -0.029 0.000 0.810 43 A HN 0.156 nan 8.150 nan 0.000 0.445 44 I N -1.231 119.302 120.570 -0.063 0.000 2.333 44 I HA -0.160 4.009 4.170 -0.001 0.000 0.246 44 I C 2.782 178.684 176.117 -0.358 0.000 1.106 44 I CA 1.225 62.418 61.300 -0.178 0.000 1.411 44 I CB -0.239 37.680 38.000 -0.135 0.000 1.082 44 I HN 0.364 nan 8.210 nan 0.000 0.420 45 S N 0.032 115.571 115.700 -0.268 0.000 2.365 45 S HA -0.288 4.182 4.470 -0.001 0.000 0.225 45 S C 2.308 176.822 174.600 -0.144 0.000 1.039 45 S CA 2.292 60.370 58.200 -0.203 0.000 1.033 45 S CB -0.403 62.859 63.200 0.104 0.000 0.887 45 S HN 0.467 nan 8.310 nan 0.000 0.447 46 S N 0.182 115.825 115.700 -0.094 0.000 2.382 46 S HA 0.027 4.496 4.470 -0.001 0.000 0.228 46 S C 1.912 176.470 174.600 -0.070 0.000 1.027 46 S CA 1.408 59.568 58.200 -0.067 0.000 0.991 46 S CB -0.564 62.604 63.200 -0.053 0.000 0.823 46 S HN 0.681 nan 8.310 nan 0.000 0.469 47 A N 0.245 123.009 122.820 -0.094 0.000 1.975 47 A HA 0.210 4.530 4.320 -0.001 0.000 0.215 47 A C 2.237 179.769 177.584 -0.086 0.000 1.170 47 A CA 0.956 52.948 52.037 -0.074 0.000 0.656 47 A CB -0.592 18.365 19.000 -0.072 0.000 0.821 47 A HN 0.416 nan 8.150 nan 0.000 0.449 48 V N 0.123 119.946 119.914 -0.152 0.000 2.358 48 V HA -0.187 3.933 4.120 -0.001 0.000 0.246 48 V C 2.432 178.483 176.094 -0.072 0.000 1.047 48 V CA 2.004 64.216 62.300 -0.146 0.000 1.035 48 V CB -0.705 30.936 31.823 -0.304 0.000 0.658 48 V HN 0.423 nan 8.190 nan 0.000 0.452 49 R N 0.226 120.689 120.500 -0.062 0.000 2.339 49 R HA 0.044 4.383 4.340 -0.001 0.000 0.199 49 R C 0.748 177.036 176.300 -0.019 0.000 1.018 49 R CA 0.130 56.215 56.100 -0.025 0.000 1.036 49 R CB -0.342 29.948 30.300 -0.016 0.000 0.899 49 R HN 0.293 nan 8.270 nan 0.000 0.473 50 K N -1.953 118.434 120.400 -0.021 0.000 3.299 50 K HA -0.153 4.167 4.320 -0.001 0.000 0.284 50 K C -0.464 176.140 176.600 0.008 0.000 1.235 50 K CA 0.881 57.166 56.287 -0.002 0.000 0.833 50 K CB -2.565 29.936 32.500 0.000 0.000 1.330 50 K HN 0.335 nan 8.250 nan 0.000 0.510 51 A N 0.148 122.968 122.820 0.000 0.000 2.540 51 A HA 0.452 4.771 4.320 -0.001 0.000 0.239 51 A C 1.636 179.240 177.584 0.035 0.000 1.061 51 A CA 1.451 53.496 52.037 0.012 0.000 0.758 51 A CB 0.009 19.007 19.000 -0.003 0.000 0.991 51 A HN 1.261 nan 8.150 nan 0.000 0.502 52 G N 1.527 110.370 108.800 0.073 0.000 2.199 52 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.254 52 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.254 52 G C 0.869 175.869 174.900 0.167 0.000 0.982 52 G CA 0.676 45.857 45.100 0.136 0.000 0.632 52 G HN 1.297 nan 8.290 nan 0.000 0.529 53 I N 1.587 122.226 120.570 0.115 0.000 2.454 53 I HA 0.175 4.345 4.170 -0.001 0.000 0.254 53 I C 2.793 179.023 176.117 0.188 0.000 1.156 53 I CA 2.386 63.776 61.300 0.149 0.000 1.433 53 I CB -0.256 37.797 38.000 0.089 0.000 1.082 53 I HN 0.492 nan 8.210 nan 0.000 0.432 54 A N -0.489 122.389 122.820 0.096 0.000 1.972 54 A HA -0.245 4.075 4.320 -0.001 0.000 0.219 54 A C 2.224 179.807 177.584 -0.000 0.000 1.169 54 A CA 1.758 53.811 52.037 0.027 0.000 0.635 54 A CB -1.002 17.957 19.000 -0.067 0.000 0.810 54 A HN 0.598 nan 8.150 nan 0.000 0.446 55 H N -0.984 118.131 119.070 0.075 0.000 2.357 55 H HA -0.051 4.504 4.556 -0.001 0.000 0.301 55 H C 2.158 177.515 175.328 0.047 0.000 1.082 55 H CA 1.569 57.647 56.048 0.050 0.000 1.342 55 H CB -0.342 29.436 29.762 0.028 0.000 1.389 55 H HN 0.466 nan 8.280 nan 0.000 0.511 56 L N 0.486 121.814 121.223 0.175 0.000 2.043 56 L HA -0.243 4.097 4.340 -0.001 0.000 0.212 56 L C 1.362 178.192 176.870 -0.066 0.000 1.075 56 L CA 1.424 56.292 54.840 0.048 0.000 0.752 56 L CB -0.234 41.860 42.059 0.059 0.000 0.891 56 L HN 0.179 nan 8.230 nan 0.000 0.432 57 Y N -0.020 120.282 120.300 0.004 0.000 2.470 57 Y HA 0.277 4.826 4.550 -0.001 0.000 0.302 57 Y C 1.413 177.300 175.900 -0.022 0.000 1.194 57 Y CA 0.311 58.405 58.100 -0.010 0.000 1.271 57 Y CB -0.040 38.411 38.460 -0.014 0.000 1.092 57 Y HN 0.265 nan 8.280 nan 0.000 0.513 58 G N 0.657 109.487 108.800 0.049 0.000 2.204 58 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.244 58 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.244 58 G C 1.031 175.926 174.900 -0.008 0.000 1.062 58 G CA 0.442 45.551 45.100 0.015 0.000 0.798 58 G HN 0.560 nan 8.290 nan 0.000 0.496 59 I N -0.526 120.008 120.570 -0.060 0.000 2.315 59 I HA 0.093 4.263 4.170 -0.001 0.000 0.248 59 I C 2.371 178.429 176.117 -0.098 0.000 1.117 59 I CA 1.907 63.137 61.300 -0.117 0.000 1.404 59 I CB 0.013 37.869 38.000 -0.239 0.000 1.071 59 I HN 0.423 nan 8.210 nan 0.000 0.419 60 A N 0.498 123.272 122.820 -0.075 0.000 2.345 60 A HA 0.475 4.794 4.320 -0.001 0.000 0.225 60 A C 0.964 178.557 177.584 0.015 0.000 1.243 60 A CA 0.508 52.544 52.037 -0.001 0.000 0.875 60 A CB -0.591 18.460 19.000 0.085 0.000 0.929 60 A HN 0.621 nan 8.150 nan 0.000 0.502 73 L N 2.684 123.910 121.223 0.005 0.000 2.046 73 L HA -0.073 4.266 4.340 -0.001 0.000 0.208 73 L C 1.166 178.038 176.870 0.003 0.000 1.077 73 L CA 2.829 57.667 54.840 -0.003 0.000 0.747 73 L CB -0.548 41.505 42.059 -0.009 0.000 0.896 73 L HN 0.538 nan 8.230 nan 0.000 0.432 74 D N -2.037 118.372 120.400 0.015 0.000 2.183 74 D HA -0.149 4.490 4.640 -0.001 0.000 0.203 74 D C 2.057 178.374 176.300 0.029 0.000 0.969 74 D CA 1.161 55.178 54.000 0.028 0.000 0.842 74 D CB -0.826 39.992 40.800 0.031 0.000 0.957 74 D HN 0.207 nan 8.370 nan 0.000 0.484 75 V N 0.308 120.233 119.914 0.019 0.000 2.358 75 V HA -0.165 3.955 4.120 -0.001 0.000 0.246 75 V C 2.419 178.525 176.094 0.020 0.000 1.047 75 V CA 1.244 63.556 62.300 0.019 0.000 1.035 75 V CB -0.503 31.327 31.823 0.012 0.000 0.658 75 V HN 0.177 nan 8.190 nan 0.000 0.452 76 L N -0.223 121.006 121.223 0.011 0.000 2.056 76 L HA -0.105 4.234 4.340 -0.001 0.000 0.207 76 L C 2.508 179.383 176.870 0.008 0.000 1.078 76 L CA 2.066 56.909 54.840 0.004 0.000 0.749 76 L CB -0.489 41.565 42.059 -0.008 0.000 0.901 76 L HN 0.264 nan 8.230 nan 0.000 0.433 77 S N -0.243 115.466 115.700 0.015 0.000 2.356 77 S HA -0.201 4.269 4.470 -0.001 0.000 0.223 77 S C 1.793 176.430 174.600 0.061 0.000 1.032 77 S CA 1.504 59.719 58.200 0.025 0.000 1.005 77 S CB -0.647 62.575 63.200 0.037 0.000 0.867 77 S HN 0.616 nan 8.310 nan 0.000 0.449 78 N N 1.528 120.285 118.700 0.096 0.000 2.104 78 N HA -0.157 4.583 4.740 -0.001 0.000 0.190 78 N C 1.140 176.720 175.510 0.117 0.000 1.024 78 N CA 1.670 54.818 53.050 0.163 0.000 0.853 78 N CB -0.277 38.282 38.487 0.121 0.000 1.008 78 N HN 0.155 nan 8.380 nan 0.000 0.424 79 D N -0.084 120.352 120.400 0.060 0.000 2.123 79 D HA -0.138 4.501 4.640 -0.001 0.000 0.196 79 D C 1.983 178.290 176.300 0.011 0.000 0.992 79 D CA 0.862 54.883 54.000 0.034 0.000 0.833 79 D CB -0.333 40.477 40.800 0.018 0.000 0.954 79 D HN 0.335 nan 8.370 nan 0.000 0.455 80 L N 0.033 121.254 121.223 -0.004 0.000 2.027 80 L HA -0.143 4.196 4.340 -0.001 0.000 0.206 80 L C 2.558 179.382 176.870 -0.076 0.000 1.074 80 L CA 0.640 55.460 54.840 -0.033 0.000 0.745 80 L CB -0.403 41.637 42.059 -0.032 0.000 0.898 80 L HN -0.049 nan 8.230 nan 0.000 0.433 81 V N -0.839 119.004 119.914 -0.117 0.000 2.295 81 V HA -0.309 3.811 4.120 -0.001 0.000 0.246 81 V C 2.609 178.551 176.094 -0.253 0.000 1.049 81 V CA 1.494 63.615 62.300 -0.298 0.000 1.024 81 V CB -0.475 30.987 31.823 -0.601 0.000 0.648 81 V HN 0.346 nan 8.190 nan 0.000 0.447 82 M N 0.373 119.932 119.600 -0.069 0.000 2.065 82 M HA -0.205 4.274 4.480 -0.001 0.000 0.259 82 M C 2.182 178.475 176.300 -0.012 0.000 1.071 82 M CA 2.229 57.553 55.300 0.040 0.000 1.109 82 M CB -1.753 30.914 32.600 0.112 0.000 1.313 82 M HN 0.493 nan 8.290 nan 0.000 0.408 83 N N -0.265 118.424 118.700 -0.018 0.000 2.166 83 N HA -0.125 4.614 4.740 -0.001 0.000 0.186 83 N C 1.491 176.980 175.510 -0.036 0.000 1.019 83 N CA 1.310 54.346 53.050 -0.023 0.000 0.856 83 N CB 0.041 38.519 38.487 -0.016 0.000 0.993 83 N HN 0.108 nan 8.380 nan 0.000 0.426 84 M N -0.097 119.467 119.600 -0.060 0.000 2.229 84 M HA 0.009 4.488 4.480 -0.001 0.000 0.264 84 M C 1.781 178.043 176.300 -0.064 0.000 1.063 84 M CA 0.914 56.176 55.300 -0.063 0.000 1.114 84 M CB -0.811 31.734 32.600 -0.092 0.000 1.387 84 M HN 0.269 nan 8.290 nan 0.000 0.420 85 L N -0.785 120.384 121.223 -0.090 0.000 2.095 85 L HA -0.168 4.172 4.340 -0.001 0.000 0.204 85 L C 2.368 179.221 176.870 -0.028 0.000 1.080 85 L CA 0.839 55.636 54.840 -0.070 0.000 0.759 85 L CB -0.440 41.557 42.059 -0.103 0.000 0.914 85 L HN 0.250 nan 8.230 nan 0.000 0.439 86 K N 0.358 120.736 120.400 -0.037 0.000 2.009 86 K HA -0.162 4.158 4.320 -0.001 0.000 0.210 86 K C 2.023 178.555 176.600 -0.114 0.000 1.049 86 K CA 1.968 58.211 56.287 -0.074 0.000 0.929 86 K CB -0.258 32.200 32.500 -0.070 0.000 0.714 86 K HN 0.306 nan 8.250 nan 0.000 0.440 87 S N 0.519 116.197 115.700 -0.037 0.000 2.607 87 S HA -0.046 4.423 4.470 -0.001 0.000 0.224 87 S C 1.722 176.481 174.600 0.264 0.000 0.969 87 S CA 0.827 59.061 58.200 0.057 0.000 0.927 87 S CB -0.104 63.141 63.200 0.075 0.000 0.772 87 S HN 0.282 nan 8.310 nan 0.000 0.533 88 S N 0.696 116.500 115.700 0.174 0.000 2.527 88 S HA 0.135 4.605 4.470 -0.001 0.000 0.222 88 S C 0.627 175.453 174.600 0.378 0.000 0.985 88 S CA -0.242 58.084 58.200 0.209 0.000 0.921 88 S CB -1.064 62.182 63.200 0.077 0.000 0.772 88 S HN 0.376 nan 8.310 nan 0.000 0.529 89 F N 0.229 120.187 119.950 0.013 0.000 3.093 89 F HA -0.289 4.239 4.527 0.001 0.000 0.283 89 F C 1.354 177.184 175.800 0.049 0.000 0.848 89 F CA 0.196 58.212 58.000 0.026 0.000 1.059 89 F CB -1.875 37.136 39.000 0.018 0.000 1.191 89 F HN 0.445 nan 8.300 nan 0.000 0.514 90 A N -1.230 121.714 122.820 0.205 0.000 2.390 90 A HA 0.479 4.798 4.320 -0.001 0.000 0.232 90 A C 1.038 178.769 177.584 0.245 0.000 1.233 90 A CA 0.833 53.005 52.037 0.225 0.000 0.907 90 A CB 0.095 19.210 19.000 0.192 0.000 0.967 90 A HN 0.400 nan 8.150 nan 0.000 0.512 91 T N -4.553 110.090 114.554 0.149 0.000 2.916 91 T HA 0.479 4.829 4.350 -0.001 0.000 0.292 91 T C 0.476 175.223 174.700 0.078 0.000 1.064 91 T CA -0.023 62.159 62.100 0.138 0.000 1.011 91 T CB 1.459 70.390 68.868 0.105 0.000 1.152 91 T HN 0.669 nan 8.240 nan 0.000 0.510 92 C N -0.377 118.971 119.300 0.079 0.000 3.721 92 C HA 0.601 5.061 4.460 -0.001 0.000 0.562 92 C C -0.101 174.919 174.990 0.049 0.000 1.399 92 C CA -0.341 58.702 59.018 0.043 0.000 2.478 92 C CB -0.471 27.285 27.740 0.026 0.000 3.668 92 C HN 0.677 nan 8.230 nan 0.000 0.565 93 V N 2.851 122.812 119.914 0.077 0.000 2.444 93 V HA 0.549 4.669 4.120 -0.001 0.000 0.294 93 V C -0.778 175.388 176.094 0.120 0.000 1.022 93 V CA -0.133 62.213 62.300 0.078 0.000 0.850 93 V CB 1.632 33.492 31.823 0.060 0.000 0.992 93 V HN 0.393 nan 8.190 nan 0.000 0.426 94 L N 5.340 126.633 121.223 0.117 0.000 2.325 94 L HA 0.652 4.991 4.340 -0.001 0.000 0.281 94 L C -0.722 176.189 176.870 0.068 0.000 1.004 94 L CA -0.726 54.218 54.840 0.174 0.000 0.823 94 L CB 1.975 44.178 42.059 0.240 0.000 1.236 94 L HN 0.351 nan 8.230 nan 0.000 0.415 95 V N 2.275 122.199 119.914 0.016 0.000 2.384 95 V HA 0.450 4.569 4.120 -0.001 0.000 0.287 95 V C 0.009 175.817 176.094 -0.476 0.000 1.020 95 V CA -0.244 61.991 62.300 -0.109 0.000 0.850 95 V CB 1.772 33.606 31.823 0.019 0.000 0.987 95 V HN 0.813 nan 8.190 nan 0.000 0.436 96 S N 3.081 118.435 115.700 -0.577 0.000 2.513 96 S HA 0.355 4.825 4.470 -0.001 0.000 0.299 96 S C 0.835 175.005 174.600 -0.716 0.000 1.087 96 S CA -0.513 57.103 58.200 -0.973 0.000 1.012 96 S CB 1.931 64.629 63.200 -0.836 0.000 1.044 96 S HN 0.809 nan 8.310 nan 0.000 0.485 97 E N 1.816 121.382 120.200 -1.056 0.000 2.187 97 E HA -0.179 4.171 4.350 -0.001 0.000 0.199 97 E C 0.693 177.088 176.600 -0.342 0.000 1.004 97 E CA 1.435 57.386 56.400 -0.748 0.000 0.813 97 E CB 0.061 29.445 29.700 -0.526 0.000 0.736 97 E HN 0.730 nan 8.360 nan 0.000 0.468 98 E N 0.664 120.707 120.200 -0.260 0.000 2.481 98 E HA 0.011 4.361 4.350 -0.001 0.000 0.195 98 E C -0.212 176.339 176.600 -0.081 0.000 1.047 98 E CA 0.361 56.684 56.400 -0.128 0.000 0.867 98 E CB 0.186 29.845 29.700 -0.068 0.000 0.858 98 E HN 0.258 nan 8.360 nan 0.000 0.513 99 D N 0.664 121.020 120.400 -0.075 0.000 2.593 99 D HA 0.100 4.740 4.640 -0.001 0.000 0.251 99 D C 0.680 177.074 176.300 0.156 0.000 1.140 99 D CA -0.312 53.702 54.000 0.022 0.000 0.855 99 D CB 2.357 43.163 40.800 0.010 0.000 1.267 99 D HN -0.166 nan 8.370 nan 0.000 0.532 100 K N 1.087 121.587 120.400 0.168 0.000 2.057 100 K HA -0.092 4.228 4.320 -0.001 0.000 0.207 100 K C 0.348 177.062 176.600 0.191 0.000 1.049 100 K CA 1.101 57.538 56.287 0.250 0.000 0.931 100 K CB 0.311 32.937 32.500 0.209 0.000 0.714 100 K HN 0.493 nan 8.250 nan 0.000 0.440 101 H N -1.210 117.909 119.070 0.082 0.000 2.616 101 H HA 0.335 4.886 4.556 -0.007 0.000 0.353 101 H C -0.708 174.616 175.328 -0.008 0.000 1.170 101 H CA -0.658 55.397 56.048 0.011 0.000 1.212 101 H CB 1.825 31.590 29.762 0.005 0.000 1.653 101 H HN 0.224 nan 8.280 nan 0.000 0.537 102 A N 2.543 125.397 122.820 0.055 0.000 2.483 102 A HA 0.158 4.477 4.320 -0.001 0.000 0.238 102 A C 0.231 177.851 177.584 0.059 0.000 1.070 102 A CA -0.153 51.900 52.037 0.027 0.000 0.770 102 A CB -0.052 18.950 19.000 0.004 0.000 1.008 102 A HN 0.429 nan 8.150 nan 0.000 0.497 103 I N 2.794 123.392 120.570 0.047 0.000 2.353 103 I HA 0.218 4.388 4.170 -0.001 0.000 0.293 103 I C -0.123 176.019 176.117 0.042 0.000 0.992 103 I CA -0.404 60.925 61.300 0.048 0.000 1.268 103 I CB 0.967 39.000 38.000 0.056 0.000 1.387 103 I HN 0.330 nan 8.210 nan 0.000 0.478 104 I N 6.664 127.251 120.570 0.028 0.000 2.331 104 I HA 0.250 4.419 4.170 -0.001 0.000 0.292 104 I C 0.413 176.534 176.117 0.007 0.000 0.998 104 I CA -0.732 60.579 61.300 0.018 0.000 1.267 104 I CB 1.347 39.354 38.000 0.010 0.000 1.386 104 I HN 0.113 nan 8.210 nan 0.000 0.476 105 V N 6.348 126.263 119.914 0.002 0.000 2.740 105 V HA 0.005 4.125 4.120 -0.001 0.000 0.303 105 V C 0.862 176.932 176.094 -0.040 0.000 1.054 105 V CA -0.634 61.651 62.300 -0.025 0.000 1.106 105 V CB 0.444 32.246 31.823 -0.035 0.000 0.957 105 V HN 0.880 nan 8.190 nan 0.000 0.486 106 E N 6.025 126.190 120.200 -0.060 0.000 2.418 106 E HA 0.071 4.421 4.350 -0.001 0.000 0.261 106 E C -2.063 174.494 176.600 -0.071 0.000 1.070 106 E CA -1.180 55.184 56.400 -0.059 0.000 0.931 106 E CB 0.234 29.896 29.700 -0.062 0.000 0.954 106 E HN 0.397 nan 8.360 nan 0.000 0.439 107 P HA -0.124 nan 4.420 nan 0.000 0.220 107 P C 0.420 177.699 177.300 -0.035 0.000 1.148 107 P CA 1.095 64.175 63.100 -0.032 0.000 0.803 107 P CB 0.202 31.893 31.700 -0.014 0.000 0.782 108 E N -0.441 119.728 120.200 -0.052 0.000 2.285 108 E HA -0.061 4.289 4.350 -0.001 0.000 0.194 108 E C 1.528 178.038 176.600 -0.150 0.000 0.997 108 E CA 0.888 57.274 56.400 -0.024 0.000 0.845 108 E CB -0.317 29.389 29.700 0.010 0.000 0.782 108 E HN 0.296 nan 8.360 nan 0.000 0.491 109 K N 0.006 120.188 120.400 -0.365 0.000 2.354 109 K HA 0.155 4.475 4.320 -0.001 0.000 0.194 109 K C 0.465 176.874 176.600 -0.318 0.000 1.038 109 K CA -0.307 55.507 56.287 -0.788 0.000 1.052 109 K CB 0.441 32.481 32.500 -0.766 0.000 0.861 109 K HN -0.086 nan 8.250 nan 0.000 0.535 110 R N 1.210 121.631 120.500 -0.132 0.000 2.566 110 R HA -0.022 4.318 4.340 -0.001 0.000 0.273 110 R C 0.124 176.440 176.300 0.028 0.000 0.981 110 R CA 0.490 56.568 56.100 -0.036 0.000 1.091 110 R CB 0.296 30.585 30.300 -0.017 0.000 0.924 110 R HN 0.229 nan 8.270 nan 0.000 0.411 111 G N 1.425 110.252 108.800 0.044 0.000 3.105 111 G HA2 0.234 4.193 3.960 -0.001 0.000 0.277 111 G HA3 0.234 4.193 3.960 -0.001 0.000 0.277 111 G C -0.602 174.310 174.900 0.019 0.000 1.375 111 G CA -0.566 44.578 45.100 0.074 0.000 0.962 111 G HN 0.630 nan 8.290 nan 0.000 0.541 112 K N -1.513 118.856 120.400 -0.050 0.000 2.374 112 K HA 0.310 4.630 4.320 -0.001 0.000 0.196 112 K C -0.760 175.646 176.600 -0.324 0.000 1.023 112 K CA 0.040 56.196 56.287 -0.219 0.000 1.103 112 K CB 0.046 32.354 32.500 -0.319 0.000 0.848 112 K HN 0.315 nan 8.250 nan 0.000 0.528 113 Y N 0.349 120.685 120.300 0.059 0.000 2.457 113 Y HA 0.450 4.998 4.550 -0.002 0.000 0.333 113 Y C -0.246 175.711 175.900 0.095 0.000 1.119 113 Y CA -1.261 56.885 58.100 0.077 0.000 1.143 113 Y CB 1.968 40.466 38.460 0.063 0.000 1.230 113 Y HN -0.313 nan 8.280 nan 0.000 0.469 114 V N 3.243 123.354 119.914 0.328 0.000 2.495 114 V HA 0.604 4.723 4.120 -0.001 0.000 0.298 114 V C -0.848 175.444 176.094 0.329 0.000 1.031 114 V CA -0.879 61.586 62.300 0.276 0.000 0.871 114 V CB 1.640 33.606 31.823 0.239 0.000 0.988 114 V HN 0.505 nan 8.190 nan 0.000 0.432 115 V N 3.112 123.202 119.914 0.293 0.000 2.577 115 V HA 0.448 4.568 4.120 -0.001 0.000 0.303 115 V C -0.453 175.875 176.094 0.389 0.000 1.042 115 V CA -0.496 61.996 62.300 0.320 0.000 0.872 115 V CB 1.837 33.812 31.823 0.253 0.000 0.998 115 V HN 0.989 nan 8.190 nan 0.000 0.423 116 C N 5.952 125.488 119.300 0.394 0.000 2.322 116 C HA 0.895 5.355 4.460 -0.001 0.000 0.324 116 C C -0.353 174.887 174.990 0.417 0.000 1.284 116 C CA -0.905 58.314 59.018 0.335 0.000 1.606 116 C CB -0.193 27.770 27.740 0.372 0.000 2.251 116 C HN 0.835 nan 8.230 nan 0.000 0.502 117 F N 0.093 120.135 119.950 0.152 0.000 2.601 117 F HA 0.642 5.171 4.527 0.003 0.000 0.309 117 F C -0.918 174.855 175.800 -0.044 0.000 1.089 117 F CA -1.124 56.956 58.000 0.134 0.000 0.940 117 F CB 0.957 40.036 39.000 0.133 0.000 1.273 117 F HN 0.343 nan 8.300 nan 0.000 0.450 118 D N 4.396 124.925 120.400 0.215 0.000 2.373 118 D HA 0.353 4.992 4.640 -0.001 0.000 0.227 118 D C -1.841 174.624 176.300 0.275 0.000 1.091 118 D CA -2.501 51.567 54.000 0.114 0.000 0.840 118 D CB 2.132 43.044 40.800 0.187 0.000 1.060 118 D HN 0.317 nan 8.370 nan 0.000 0.502 119 P HA 0.000 nan 4.420 nan 0.000 0.222 119 P C 0.370 177.812 177.300 0.236 0.000 1.153 119 P CA 0.180 63.468 63.100 0.315 0.000 0.798 119 P CB 0.933 32.815 31.700 0.303 0.000 0.796 120 L N 0.369 121.701 121.223 0.181 0.000 2.457 120 L HA 0.394 4.733 4.340 -0.001 0.000 0.259 120 L C -1.049 175.903 176.870 0.137 0.000 1.377 120 L CA -0.965 53.980 54.840 0.175 0.000 0.887 120 L CB 0.425 42.552 42.059 0.114 0.000 1.085 120 L HN -0.310 nan 8.230 nan 0.000 0.509 121 D N 1.791 122.277 120.400 0.143 0.000 2.424 121 D HA 0.471 5.110 4.640 -0.001 0.000 0.244 121 D C 1.343 177.693 176.300 0.082 0.000 1.134 121 D CA 1.821 55.881 54.000 0.100 0.000 0.881 121 D CB 0.959 41.806 40.800 0.078 0.000 1.191 121 D HN 0.764 nan 8.370 nan 0.000 0.445 122 G N 2.187 111.026 108.800 0.065 0.000 2.176 122 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.253 122 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.253 122 G C 1.253 176.186 174.900 0.055 0.000 0.979 122 G CA 0.977 46.108 45.100 0.052 0.000 0.641 122 G HN 0.750 nan 8.290 nan 0.000 0.530 123 S N 0.790 116.526 115.700 0.061 0.000 2.370 123 S HA -0.148 4.321 4.470 -0.001 0.000 0.226 123 S C 2.588 177.213 174.600 0.043 0.000 1.033 123 S CA 2.149 60.380 58.200 0.052 0.000 1.011 123 S CB -0.772 62.457 63.200 0.050 0.000 0.852 123 S HN 1.834 nan 8.310 nan 0.000 0.457 124 S N 2.220 117.946 115.700 0.044 0.000 2.469 124 S HA -0.021 4.448 4.470 -0.001 0.000 0.238 124 S C 0.878 175.503 174.600 0.042 0.000 0.998 124 S CA 1.006 59.231 58.200 0.042 0.000 0.957 124 S CB -0.757 62.470 63.200 0.045 0.000 0.764 124 S HN 0.627 nan 8.310 nan 0.000 0.514 125 N N 0.504 119.229 118.700 0.042 0.000 2.321 125 N HA 0.410 5.149 4.740 -0.001 0.000 0.242 125 N C 0.529 176.057 175.510 0.031 0.000 1.141 125 N CA -0.058 53.013 53.050 0.036 0.000 0.864 125 N CB 0.151 38.659 38.487 0.034 0.000 1.100 125 N HN 0.417 nan 8.380 nan 0.000 0.510 126 I N -0.019 120.571 120.570 0.033 0.000 3.444 126 I HA -0.085 4.085 4.170 -0.001 0.000 0.287 126 I C 0.627 176.760 176.117 0.027 0.000 1.302 126 I CA 0.648 61.967 61.300 0.031 0.000 1.368 126 I CB 0.189 38.207 38.000 0.031 0.000 1.048 126 I HN 0.148 nan 8.210 nan 0.000 0.487 127 D N 0.425 120.841 120.400 0.028 0.000 2.149 127 D HA -0.142 4.497 4.640 -0.001 0.000 0.201 127 D C 1.929 178.242 176.300 0.021 0.000 0.972 127 D CA 1.397 55.413 54.000 0.027 0.000 0.835 127 D CB -0.088 40.729 40.800 0.028 0.000 0.966 127 D HN 0.563 nan 8.370 nan 0.000 0.476 128 C N 0.204 119.516 119.300 0.019 0.000 2.625 128 C HA 0.445 4.905 4.460 -0.001 0.000 0.285 128 C C 1.357 176.354 174.990 0.012 0.000 1.279 128 C CA -0.641 58.385 59.018 0.014 0.000 1.698 128 C CB -1.607 26.141 27.740 0.013 0.000 1.821 128 C HN 0.334 nan 8.230 nan 0.000 0.600 129 L N -0.627 120.605 121.223 0.016 0.000 3.839 129 L HA -0.163 4.177 4.340 -0.001 0.000 0.416 129 L C 0.631 177.512 176.870 0.019 0.000 1.195 129 L CA 0.180 55.030 54.840 0.017 0.000 0.946 129 L CB -2.186 39.880 42.059 0.012 0.000 1.891 129 L HN 0.499 nan 8.230 nan 0.000 0.963 130 V N 0.930 120.854 119.914 0.016 0.000 2.763 130 V HA 0.089 4.209 4.120 -0.001 0.000 0.306 130 V C 1.354 177.463 176.094 0.026 0.000 1.059 130 V CA 0.630 62.935 62.300 0.009 0.000 1.138 130 V CB 1.543 33.364 31.823 -0.004 0.000 0.940 130 V HN 0.430 nan 8.190 nan 0.000 0.489 131 S N 4.913 120.626 115.700 0.022 0.000 2.599 131 S HA 0.165 4.634 4.470 -0.001 0.000 0.303 131 S C -0.167 174.468 174.600 0.058 0.000 1.267 131 S CA 0.337 58.563 58.200 0.043 0.000 1.055 131 S CB 0.366 63.573 63.200 0.011 0.000 0.790 131 S HN 1.167 nan 8.310 nan 0.000 0.500 132 V N 0.160 120.153 119.914 0.132 0.000 3.113 132 V HA 1.096 5.215 4.120 -0.001 0.000 0.316 132 V C 0.321 176.542 176.094 0.213 0.000 1.125 132 V CA -0.494 61.909 62.300 0.172 0.000 1.026 132 V CB 1.813 33.753 31.823 0.195 0.000 1.080 132 V HN 0.961 nan 8.190 nan 0.000 0.444 133 G N -0.448 108.458 108.800 0.177 0.000 2.708 133 G HA2 0.658 4.617 3.960 -0.001 0.000 0.289 133 G HA3 0.658 4.617 3.960 -0.001 0.000 0.289 133 G C -1.217 173.794 174.900 0.185 0.000 1.416 133 G CA -0.532 44.575 45.100 0.010 0.000 0.829 133 G HN 0.862 nan 8.290 nan 0.000 0.480 134 T N 0.915 115.540 114.554 0.119 0.000 2.824 134 T HA 0.582 4.931 4.350 -0.001 0.000 0.282 134 T C -0.161 174.702 174.700 0.272 0.000 0.993 134 T CA -0.139 62.113 62.100 0.254 0.000 0.967 134 T CB 0.986 70.038 68.868 0.308 0.000 0.960 134 T HN 0.379 nan 8.240 nan 0.000 0.441 135 I N 4.479 125.223 120.570 0.290 0.000 2.441 135 I HA 0.707 4.876 4.170 -0.001 0.000 0.295 135 I C -0.699 175.648 176.117 0.383 0.000 0.994 135 I CA -1.089 60.367 61.300 0.260 0.000 1.144 135 I CB 1.408 39.517 38.000 0.181 0.000 1.314 135 I HN 0.662 nan 8.210 nan 0.000 0.445 136 F N 2.650 122.705 119.950 0.174 0.000 2.654 136 F HA 0.929 5.454 4.527 -0.004 0.000 0.308 136 F C -0.596 175.243 175.800 0.065 0.000 1.108 136 F CA -0.742 57.353 58.000 0.158 0.000 0.957 136 F CB 1.733 40.788 39.000 0.092 0.000 1.309 136 F HN 0.499 nan 8.300 nan 0.000 0.446 137 G N 1.735 110.656 108.800 0.202 0.000 2.733 137 G HA2 0.676 4.636 3.960 -0.001 0.000 0.297 137 G HA3 0.676 4.636 3.960 -0.001 0.000 0.297 137 G C -2.251 172.630 174.900 -0.031 0.000 1.422 137 G CA -0.963 44.101 45.100 -0.060 0.000 0.942 137 G HN 0.818 nan 8.290 nan 0.000 0.510 138 I N 0.802 121.226 120.570 -0.244 0.000 2.498 138 I HA 0.437 4.607 4.170 -0.001 0.000 0.290 138 I C -1.173 174.770 176.117 -0.290 0.000 1.032 138 I CA -0.784 60.433 61.300 -0.138 0.000 1.073 138 I CB 2.101 40.048 38.000 -0.088 0.000 1.251 138 I HN 0.418 nan 8.210 nan 0.000 0.426 139 Y N 3.824 124.212 120.300 0.147 0.000 2.509 139 Y HA 0.523 5.071 4.550 -0.003 0.000 0.341 139 Y C 0.316 176.381 175.900 0.275 0.000 1.038 139 Y CA -0.845 57.350 58.100 0.159 0.000 1.089 139 Y CB 1.384 39.903 38.460 0.098 0.000 1.241 139 Y HN 0.405 nan 8.280 nan 0.000 0.468 140 R N 2.998 123.711 120.500 0.354 0.000 2.442 140 R HA 0.104 4.443 4.340 -0.001 0.000 0.291 140 R C 0.085 176.435 176.300 0.085 0.000 1.069 140 R CA -0.494 55.674 56.100 0.112 0.000 1.022 140 R CB 0.562 30.883 30.300 0.035 0.000 0.976 140 R HN 0.834 nan 8.270 nan 0.000 0.443 141 K N 3.458 123.854 120.400 -0.006 0.000 2.494 141 K HA -0.153 4.167 4.320 -0.001 0.000 0.273 141 K C 0.235 176.827 176.600 -0.014 0.000 0.970 141 K CA 0.568 56.850 56.287 -0.007 0.000 0.963 141 K CB 0.709 33.187 32.500 -0.036 0.000 0.913 141 K HN 0.567 nan 8.250 nan 0.000 0.502 142 K N 0.708 121.099 120.400 -0.014 0.000 2.166 142 K HA -0.014 4.305 4.320 -0.001 0.000 0.201 142 K C -0.133 176.458 176.600 -0.014 0.000 1.052 142 K CA 1.040 57.318 56.287 -0.014 0.000 0.969 142 K CB 0.260 32.746 32.500 -0.024 0.000 0.761 142 K HN 0.823 nan 8.250 nan 0.000 0.459 143 S N -2.733 112.957 115.700 -0.017 0.000 2.661 143 S HA 0.042 4.511 4.470 -0.001 0.000 0.268 143 S C 0.840 175.430 174.600 -0.017 0.000 1.162 143 S CA -0.231 57.960 58.200 -0.016 0.000 0.817 143 S CB 0.695 63.888 63.200 -0.012 0.000 1.141 143 S HN 0.180 nan 8.310 nan 0.000 0.477 144 T N -1.157 113.388 114.554 -0.015 0.000 2.848 144 T HA -0.103 4.247 4.350 -0.001 0.000 0.269 144 T C 0.162 174.856 174.700 -0.009 0.000 1.081 144 T CA 1.556 63.648 62.100 -0.013 0.000 1.125 144 T CB -1.324 67.538 68.868 -0.009 0.000 0.848 144 T HN 0.662 nan 8.240 nan 0.000 0.503 145 D N 2.881 123.276 120.400 -0.009 0.000 2.660 145 D HA 0.031 4.671 4.640 -0.001 0.000 0.253 145 D C 0.361 176.657 176.300 -0.007 0.000 1.256 145 D CA 0.484 54.479 54.000 -0.008 0.000 0.914 145 D CB -0.176 40.619 40.800 -0.008 0.000 1.137 145 D HN 0.654 nan 8.370 nan 0.000 0.542 146 E N 3.174 123.371 120.200 -0.005 0.000 3.557 146 E HA -0.133 4.217 4.350 -0.001 0.000 0.264 146 E C -1.915 174.683 176.600 -0.004 0.000 0.847 146 E CA -0.888 55.510 56.400 -0.004 0.000 0.966 146 E CB 0.369 30.067 29.700 -0.004 0.000 0.905 146 E HN 0.214 nan 8.360 nan 0.000 0.567 147 P HA -0.096 nan 4.420 nan 0.000 0.264 147 P C -0.926 176.375 177.300 0.002 0.000 1.179 147 P CA 0.303 63.403 63.100 0.000 0.000 0.763 147 P CB 0.954 32.658 31.700 0.005 0.000 0.806 148 S N -0.290 115.410 115.700 0.000 0.000 2.685 148 S HA 0.232 4.701 4.470 -0.001 0.000 0.282 148 S C 1.082 175.681 174.600 -0.001 0.000 1.159 148 S CA -0.699 57.503 58.200 0.003 0.000 0.833 148 S CB 1.601 64.801 63.200 0.000 0.000 1.151 148 S HN 0.439 nan 8.310 nan 0.000 0.485 149 E N 1.061 121.263 120.200 0.004 0.000 2.169 149 E HA -0.259 4.090 4.350 -0.001 0.000 0.202 149 E C 1.434 178.011 176.600 -0.039 0.000 1.016 149 E CA 1.856 58.247 56.400 -0.015 0.000 0.817 149 E CB -0.336 29.359 29.700 -0.008 0.000 0.736 149 E HN 0.659 nan 8.360 nan 0.000 0.462 150 K N 0.308 120.688 120.400 -0.033 0.000 2.160 150 K HA -0.179 4.141 4.320 -0.001 0.000 0.206 150 K C 1.669 178.230 176.600 -0.064 0.000 1.047 150 K CA 1.532 57.791 56.287 -0.046 0.000 0.930 150 K CB -0.021 32.459 32.500 -0.033 0.000 0.720 150 K HN 0.246 nan 8.250 nan 0.000 0.450 151 D N 0.072 120.441 120.400 -0.051 0.000 2.312 151 D HA -0.070 4.569 4.640 -0.001 0.000 0.211 151 D C 1.551 177.785 176.300 -0.110 0.000 0.964 151 D CA 0.854 54.818 54.000 -0.060 0.000 0.877 151 D CB 0.199 40.986 40.800 -0.021 0.000 0.924 151 D HN 0.266 nan 8.370 nan 0.000 0.515 152 A N 0.325 123.082 122.820 -0.104 0.000 2.081 152 A HA 0.073 4.392 4.320 -0.001 0.000 0.214 152 A C 1.430 178.881 177.584 -0.222 0.000 1.158 152 A CA -0.051 51.899 52.037 -0.144 0.000 0.724 152 A CB -0.184 18.782 19.000 -0.056 0.000 0.826 152 A HN 0.143 nan 8.150 nan 0.000 0.463 153 L N 1.651 122.774 121.223 -0.168 0.000 2.376 153 L HA 0.146 4.485 4.340 -0.001 0.000 0.250 153 L C -0.320 176.439 176.870 -0.184 0.000 1.335 153 L CA 0.102 54.852 54.840 -0.151 0.000 1.214 153 L CB -0.677 41.322 42.059 -0.099 0.000 1.395 153 L HN 0.416 nan 8.230 nan 0.000 0.424 154 Q N 2.551 122.175 119.800 -0.294 0.000 2.372 154 Q HA 0.493 4.832 4.340 -0.001 0.000 0.273 154 Q C -2.473 173.430 176.000 -0.161 0.000 1.078 154 Q CA -2.089 53.541 55.803 -0.288 0.000 0.806 154 Q CB 2.884 31.299 28.738 -0.538 0.000 1.332 154 Q HN 0.123 nan 8.270 nan 0.000 0.435 155 P HA -0.027 nan 4.420 nan 0.000 0.271 155 P C 0.567 177.986 177.300 0.197 0.000 1.218 155 P CA 0.168 63.308 63.100 0.067 0.000 0.780 155 P CB 0.802 32.537 31.700 0.058 0.000 0.901 156 G N 3.552 112.473 108.800 0.201 0.000 2.547 156 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.221 156 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.221 156 G C 1.501 176.540 174.900 0.231 0.000 1.140 156 G CA 0.380 45.617 45.100 0.229 0.000 0.760 156 G HN 0.455 nan 8.290 nan 0.000 0.583 157 R N 0.495 121.111 120.500 0.193 0.000 2.211 157 R HA -0.073 4.266 4.340 -0.001 0.000 0.240 157 R C 1.495 177.916 176.300 0.201 0.000 1.144 157 R CA 1.095 57.304 56.100 0.181 0.000 0.992 157 R CB -0.536 29.838 30.300 0.124 0.000 0.869 157 R HN 0.362 nan 8.270 nan 0.000 0.462 158 N N 0.319 119.170 118.700 0.252 0.000 2.336 158 N HA 0.065 4.805 4.740 -0.001 0.000 0.189 158 N C 0.301 175.935 175.510 0.207 0.000 1.113 158 N CA 0.072 53.288 53.050 0.278 0.000 0.858 158 N CB 0.135 38.814 38.487 0.321 0.000 0.970 158 N HN 0.125 nan 8.380 nan 0.000 0.471 159 L N 0.536 121.737 121.223 -0.037 0.000 2.540 159 L HA -0.016 4.323 4.340 -0.001 0.000 0.276 159 L C 1.434 178.151 176.870 -0.255 0.000 1.212 159 L CA -0.159 54.380 54.840 -0.502 0.000 0.893 159 L CB 0.862 42.384 42.059 -0.896 0.000 1.138 159 L HN -0.073 nan 8.230 nan 0.000 0.491 160 V N 2.927 122.694 119.914 -0.245 0.000 2.685 160 V HA 0.197 4.316 4.120 -0.001 0.000 0.244 160 V C 0.719 176.752 176.094 -0.101 0.000 1.054 160 V CA 1.282 63.546 62.300 -0.059 0.000 1.076 160 V CB 0.448 32.296 31.823 0.042 0.000 0.725 160 V HN 0.877 nan 8.190 nan 0.000 0.467 161 A N -1.145 121.511 122.820 -0.274 0.000 2.606 161 A HA 0.931 5.250 4.320 -0.001 0.000 0.293 161 A C -0.995 176.369 177.584 -0.367 0.000 1.082 161 A CA 0.125 52.038 52.037 -0.206 0.000 0.685 161 A CB 1.770 20.762 19.000 -0.013 0.000 1.284 161 A HN 0.750 nan 8.150 nan 0.000 0.408 162 A N -0.579 122.067 122.820 -0.289 0.000 2.601 162 A HA 1.039 5.359 4.320 -0.001 0.000 0.291 162 A C -0.024 177.234 177.584 -0.544 0.000 1.075 162 A CA 0.245 52.008 52.037 -0.456 0.000 0.671 162 A CB 0.844 19.560 19.000 -0.473 0.000 1.277 162 A HN 2.825 nan 8.150 nan 0.000 0.417 163 G N -1.217 106.946 108.800 -1.062 0.000 2.404 163 G HA2 0.633 4.592 3.960 -0.001 0.000 0.253 163 G HA3 0.633 4.592 3.960 -0.001 0.000 0.253 163 G C -1.373 173.071 174.900 -0.760 0.000 1.253 163 G CA 0.506 45.171 45.100 -0.725 0.000 0.917 163 G HN 2.294 nan 8.290 nan 0.000 0.480 164 Y N -2.181 117.902 120.300 -0.362 0.000 2.638 164 Y HA 0.866 5.415 4.550 -0.001 0.000 0.335 164 Y C -0.230 175.653 175.900 -0.028 0.000 1.155 164 Y CA -1.260 56.770 58.100 -0.117 0.000 1.046 164 Y CB 1.292 39.677 38.460 -0.124 0.000 1.303 164 Y HN 1.425 nan 8.280 nan 0.000 0.460 165 A N 2.143 125.016 122.820 0.088 0.000 2.318 165 A HA 0.695 5.015 4.320 -0.001 0.000 0.324 165 A C -1.845 175.539 177.584 -0.334 0.000 1.170 165 A CA -0.682 51.262 52.037 -0.155 0.000 0.810 165 A CB 1.148 20.047 19.000 -0.169 0.000 1.198 165 A HN 0.890 nan 8.150 nan 0.000 0.484 166 L N 2.895 123.939 121.223 -0.298 0.000 2.287 166 L HA 0.621 4.961 4.340 -0.001 0.000 0.287 166 L C -1.478 175.165 176.870 -0.379 0.000 1.022 166 L CA -0.326 54.317 54.840 -0.327 0.000 0.814 166 L CB 0.590 42.542 42.059 -0.178 0.000 1.217 166 L HN 0.565 nan 8.230 nan 0.000 0.420 167 Y N 5.335 125.665 120.300 0.050 0.000 2.724 167 Y HA 0.597 5.146 4.550 -0.003 0.000 0.332 167 Y C 1.053 176.966 175.900 0.022 0.000 1.276 167 Y CA -0.172 57.952 58.100 0.040 0.000 1.597 167 Y CB -0.109 38.376 38.460 0.042 0.000 1.584 167 Y HN 0.734 nan 8.280 nan 0.000 0.478 168 G N 0.462 109.313 108.800 0.084 0.000 2.773 168 G HA2 0.165 4.124 3.960 -0.001 0.000 0.186 168 G HA3 0.165 4.124 3.960 -0.001 0.000 0.186 168 G C 1.072 176.011 174.900 0.064 0.000 1.411 168 G CA -0.062 45.072 45.100 0.057 0.000 1.054 168 G HN 0.431 nan 8.290 nan 0.000 0.579 169 S N -0.836 114.894 115.700 0.050 0.000 2.400 169 S HA 0.258 4.728 4.470 -0.001 0.000 0.232 169 S C 1.043 175.671 174.600 0.046 0.000 1.025 169 S CA 1.288 59.514 58.200 0.044 0.000 0.993 169 S CB -0.345 62.879 63.200 0.039 0.000 0.808 169 S HN 1.256 nan 8.310 nan 0.000 0.478 170 A N 0.260 123.111 122.820 0.051 0.000 2.486 170 A HA 0.718 5.037 4.320 -0.001 0.000 0.289 170 A C -0.449 177.178 177.584 0.071 0.000 1.176 170 A CA -0.732 51.337 52.037 0.055 0.000 0.757 170 A CB 0.939 19.965 19.000 0.045 0.000 1.337 170 A HN 0.170 nan 8.150 nan 0.000 0.423 171 T N 1.515 116.124 114.554 0.093 0.000 2.744 171 T HA 0.527 4.877 4.350 -0.001 0.000 0.291 171 T C -0.316 174.472 174.700 0.145 0.000 0.957 171 T CA 0.256 62.436 62.100 0.134 0.000 1.002 171 T CB 0.205 69.206 68.868 0.220 0.000 0.919 171 T HN 0.583 nan 8.240 nan 0.000 0.468 172 M N 4.631 124.270 119.600 0.065 0.000 2.393 172 M HA 0.669 5.149 4.480 -0.001 0.000 0.316 172 M C -1.749 174.527 176.300 -0.040 0.000 1.087 172 M CA -1.076 54.249 55.300 0.043 0.000 0.937 172 M CB 1.500 34.044 32.600 -0.094 0.000 1.668 172 M HN 0.530 nan 8.290 nan 0.000 0.438 173 L N 5.772 126.965 121.223 -0.051 0.000 2.296 173 L HA 0.711 5.051 4.340 -0.001 0.000 0.286 173 L C -1.620 175.122 176.870 -0.214 0.000 1.023 173 L CA -0.445 54.240 54.840 -0.258 0.000 0.812 173 L CB 1.683 43.343 42.059 -0.666 0.000 1.223 173 L HN 0.598 nan 8.230 nan 0.000 0.421 174 V N 6.267 125.917 119.914 -0.440 0.000 2.384 174 V HA 0.445 4.564 4.120 -0.001 0.000 0.287 174 V C -0.586 175.316 176.094 -0.321 0.000 1.020 174 V CA -0.522 61.502 62.300 -0.460 0.000 0.850 174 V CB 1.540 32.817 31.823 -0.909 0.000 0.987 174 V HN 0.625 nan 8.190 nan 0.000 0.436 175 L N 5.634 126.801 121.223 -0.094 0.000 2.343 175 L HA 0.894 5.234 4.340 -0.001 0.000 0.278 175 L C 0.031 176.929 176.870 0.047 0.000 0.996 175 L CA -0.179 54.670 54.840 0.016 0.000 0.831 175 L CB 1.330 43.466 42.059 0.128 0.000 1.232 175 L HN 0.689 nan 8.230 nan 0.000 0.413 176 A N 6.515 129.375 122.820 0.067 0.000 2.317 176 A HA 0.935 5.255 4.320 -0.001 0.000 0.327 176 A C -0.554 177.225 177.584 0.325 0.000 1.178 176 A CA -0.488 51.648 52.037 0.165 0.000 0.817 176 A CB 0.857 19.963 19.000 0.178 0.000 1.189 176 A HN 0.812 nan 8.150 nan 0.000 0.489 177 M N 0.346 120.105 119.600 0.265 0.000 2.924 177 M HA 0.251 4.730 4.480 -0.001 0.000 0.271 177 M C -0.277 176.123 176.300 0.166 0.000 1.280 177 M CA -0.785 54.683 55.300 0.279 0.000 0.813 177 M CB 1.291 34.011 32.600 0.199 0.000 1.658 177 M HN 0.634 nan 8.290 nan 0.000 0.467 178 D N 0.782 121.274 120.400 0.152 0.000 2.172 178 D HA -0.151 4.489 4.640 -0.001 0.000 0.196 178 D C 1.777 178.104 176.300 0.046 0.000 0.999 178 D CA 1.697 55.743 54.000 0.076 0.000 0.856 178 D CB -0.266 40.581 40.800 0.077 0.000 0.934 178 D HN 0.721 nan 8.370 nan 0.000 0.453 179 C N -1.552 117.790 119.300 0.069 0.000 2.491 179 C HA 0.558 5.018 4.460 -0.001 0.000 0.277 179 C C 1.355 176.383 174.990 0.064 0.000 1.455 179 C CA 0.077 59.133 59.018 0.064 0.000 1.758 179 C CB -1.054 26.733 27.740 0.080 0.000 1.745 179 C HN 0.395 nan 8.230 nan 0.000 0.558 180 G N -0.391 108.440 108.800 0.052 0.000 2.362 180 G HA2 0.209 4.169 3.960 -0.001 0.000 0.517 180 G HA3 0.209 4.169 3.960 -0.001 0.000 0.517 180 G C -1.154 173.769 174.900 0.037 0.000 1.256 180 G CA -0.246 44.865 45.100 0.019 0.000 1.027 180 G HN 0.699 nan 8.290 nan 0.000 0.491 181 V N 1.175 121.086 119.914 -0.005 0.000 2.398 181 V HA 0.638 4.757 4.120 -0.001 0.000 0.286 181 V C 0.036 176.082 176.094 -0.080 0.000 1.026 181 V CA -0.660 61.625 62.300 -0.026 0.000 0.868 181 V CB 1.374 33.170 31.823 -0.044 0.000 0.982 181 V HN 0.703 nan 8.190 nan 0.000 0.443 182 N N 2.430 121.050 118.700 -0.135 0.000 2.238 182 N HA 0.661 5.400 4.740 -0.001 0.000 0.302 182 N C -1.294 173.942 175.510 -0.456 0.000 1.072 182 N CA -0.430 52.401 53.050 -0.365 0.000 0.792 182 N CB 1.879 40.002 38.487 -0.606 0.000 1.425 182 N HN 0.625 nan 8.380 nan 0.000 0.478 183 C N 1.762 120.715 119.300 -0.578 0.000 2.345 183 C HA 0.580 5.039 4.460 -0.001 0.000 0.323 183 C C -0.917 173.722 174.990 -0.584 0.000 1.276 183 C CA -0.871 57.906 59.018 -0.402 0.000 1.543 183 C CB -1.051 26.585 27.740 -0.173 0.000 2.211 183 C HN 0.600 nan 8.230 nan 0.000 0.493 184 F N 2.593 122.458 119.950 -0.142 0.000 2.507 184 F HA 0.599 5.125 4.527 -0.001 0.000 0.325 184 F C 0.160 176.026 175.800 0.110 0.000 1.116 184 F CA -0.766 57.206 58.000 -0.046 0.000 0.930 184 F CB 1.485 40.412 39.000 -0.121 0.000 1.146 184 F HN 0.396 nan 8.300 nan 0.000 0.447 185 M N 4.392 124.176 119.600 0.306 0.000 2.129 185 M HA 0.440 4.920 4.480 -0.001 0.000 0.348 185 M C -1.251 175.189 176.300 0.233 0.000 1.116 185 M CA -0.875 54.568 55.300 0.238 0.000 1.022 185 M CB 0.941 33.605 32.600 0.105 0.000 1.599 185 M HN 0.526 nan 8.290 nan 0.000 0.449 186 L N 5.626 126.935 121.223 0.142 0.000 2.530 186 L HA 0.208 4.548 4.340 -0.001 0.000 0.273 186 L C -0.564 176.218 176.870 -0.148 0.000 1.141 186 L CA 0.638 55.299 54.840 -0.298 0.000 0.905 186 L CB -0.147 41.624 42.059 -0.479 0.000 1.202 186 L HN 0.620 nan 8.230 nan 0.000 0.473 187 D N 7.853 128.169 120.400 -0.141 0.000 2.393 187 D HA 0.190 4.830 4.640 -0.001 0.000 0.232 187 D C -1.716 174.521 176.300 -0.106 0.000 1.192 187 D CA -2.013 51.938 54.000 -0.082 0.000 0.882 187 D CB 1.449 42.221 40.800 -0.046 0.000 1.038 187 D HN 0.397 nan 8.370 nan 0.000 0.499 188 P HA -0.091 nan 4.420 nan 0.000 0.222 188 P C 1.008 178.273 177.300 -0.059 0.000 1.147 188 P CA 0.552 63.606 63.100 -0.077 0.000 0.790 188 P CB 0.250 31.920 31.700 -0.050 0.000 0.780 189 A N 0.639 123.432 122.820 -0.046 0.000 1.930 189 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 189 A C 2.063 179.624 177.584 -0.038 0.000 1.175 189 A CA 1.711 53.727 52.037 -0.034 0.000 0.627 189 A CB -1.193 17.793 19.000 -0.024 0.000 0.815 189 A HN 0.394 nan 8.150 nan 0.000 0.443 190 I N -5.574 114.968 120.570 -0.048 0.000 4.154 190 I HA 0.498 4.667 4.170 -0.001 0.000 0.334 190 I C 1.013 177.090 176.117 -0.066 0.000 1.371 190 I CA 0.274 61.547 61.300 -0.045 0.000 1.110 190 I CB 0.026 38.007 38.000 -0.032 0.000 1.085 190 I HN 0.298 nan 8.210 nan 0.000 0.398 191 G N 2.324 111.065 108.800 -0.098 0.000 2.351 191 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.297 191 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.297 191 G C -0.412 174.385 174.900 -0.171 0.000 1.054 191 G CA 0.716 45.731 45.100 -0.142 0.000 1.123 191 G HN 0.683 nan 8.290 nan 0.000 0.512 192 E N -0.902 119.173 120.200 -0.210 0.000 2.321 192 E HA 0.665 5.014 4.350 -0.001 0.000 0.278 192 E C -0.779 175.718 176.600 -0.172 0.000 0.902 192 E CA -0.935 55.377 56.400 -0.146 0.000 0.758 192 E CB 0.747 30.420 29.700 -0.044 0.000 1.213 192 E HN 0.099 nan 8.360 nan 0.000 0.426 193 F N 4.228 124.180 119.950 0.003 0.000 2.421 193 F HA 0.357 4.883 4.527 -0.002 0.000 0.358 193 F C 0.050 175.936 175.800 0.143 0.000 1.115 193 F CA -0.491 57.536 58.000 0.045 0.000 1.160 193 F CB 0.555 39.522 39.000 -0.055 0.000 1.123 193 F HN 0.317 nan 8.300 nan 0.000 0.508 194 I N 5.227 126.001 120.570 0.341 0.000 2.359 194 I HA 0.161 4.330 4.170 -0.001 0.000 0.294 194 I C -0.202 176.053 176.117 0.230 0.000 0.987 194 I CA -1.051 60.397 61.300 0.246 0.000 1.225 194 I CB 1.272 39.341 38.000 0.114 0.000 1.366 194 I HN 0.330 nan 8.210 nan 0.000 0.466 195 L N 8.444 129.757 121.223 0.151 0.000 2.477 195 L HA 0.092 4.431 4.340 -0.001 0.000 0.272 195 L C 0.808 177.559 176.870 -0.198 0.000 1.157 195 L CA 0.624 55.299 54.840 -0.275 0.000 0.889 195 L CB 0.643 42.530 42.059 -0.286 0.000 1.158 195 L HN 0.543 nan 8.230 nan 0.000 0.473 196 V N -0.065 119.695 119.914 -0.257 0.000 3.539 196 V HA 0.485 4.605 4.120 -0.001 0.000 0.262 196 V C -0.019 175.978 176.094 -0.161 0.000 1.381 196 V CA 0.107 62.319 62.300 -0.145 0.000 1.060 196 V CB 0.196 31.975 31.823 -0.073 0.000 0.842 196 V HN 0.750 nan 8.190 nan 0.000 0.445 197 D N 1.122 121.379 120.400 -0.239 0.000 2.542 197 D HA 0.494 5.134 4.640 -0.001 0.000 0.252 197 D C -0.805 175.347 176.300 -0.247 0.000 1.222 197 D CA -0.155 53.725 54.000 -0.199 0.000 0.895 197 D CB 1.898 42.606 40.800 -0.155 0.000 1.207 197 D HN 0.229 nan 8.370 nan 0.000 0.558 198 K N 1.504 121.797 120.400 -0.178 0.000 2.172 198 K HA 0.258 4.578 4.320 -0.001 0.000 0.276 198 K C -0.444 176.098 176.600 -0.096 0.000 1.013 198 K CA -0.606 55.593 56.287 -0.147 0.000 0.913 198 K CB 0.896 33.346 32.500 -0.083 0.000 1.055 198 K HN 0.400 nan 8.250 nan 0.000 0.461 199 D N 1.617 121.972 120.400 -0.074 0.000 2.802 199 D HA -0.162 4.477 4.640 -0.001 0.000 0.229 199 D C -0.928 175.339 176.300 -0.054 0.000 1.203 199 D CA 0.295 54.272 54.000 -0.038 0.000 0.712 199 D CB -0.525 40.269 40.800 -0.009 0.000 0.973 199 D HN 0.113 nan 8.370 nan 0.000 0.407 200 V N 2.494 122.364 119.914 -0.072 0.000 2.637 200 V HA 0.206 4.325 4.120 -0.001 0.000 0.296 200 V C 0.905 176.965 176.094 -0.057 0.000 1.046 200 V CA 0.231 62.487 62.300 -0.074 0.000 1.066 200 V CB 1.453 33.223 31.823 -0.088 0.000 0.968 200 V HN 0.149 nan 8.190 nan 0.000 0.483 201 K N 4.321 124.688 120.400 -0.054 0.000 2.324 201 K HA 0.536 4.856 4.320 -0.001 0.000 0.253 201 K C -0.474 176.099 176.600 -0.045 0.000 0.932 201 K CA -0.750 55.510 56.287 -0.044 0.000 0.799 201 K CB 2.774 35.252 32.500 -0.036 0.000 1.154 201 K HN 0.596 nan 8.250 nan 0.000 0.425 202 I N 1.729 122.279 120.570 -0.035 0.000 2.779 202 I HA 0.003 4.173 4.170 -0.001 0.000 0.285 202 I C 0.510 176.615 176.117 -0.020 0.000 1.134 202 I CA -0.115 61.168 61.300 -0.028 0.000 1.398 202 I CB 0.613 38.606 38.000 -0.011 0.000 1.404 202 I HN 0.382 nan 8.210 nan 0.000 0.587 203 K N 5.305 125.695 120.400 -0.017 0.000 2.527 203 K HA -0.086 4.234 4.320 -0.001 0.000 0.278 203 K C 1.057 177.663 176.600 0.010 0.000 0.981 203 K CA 0.283 56.565 56.287 -0.008 0.000 1.009 203 K CB 0.575 33.072 32.500 -0.005 0.000 0.895 203 K HN 0.508 nan 8.250 nan 0.000 0.493 204 K N 2.370 122.778 120.400 0.012 0.000 2.032 204 K HA -0.175 4.145 4.320 -0.001 0.000 0.209 204 K C 0.102 176.729 176.600 0.046 0.000 1.048 204 K CA 1.682 57.984 56.287 0.025 0.000 0.927 204 K CB 0.145 32.658 32.500 0.022 0.000 0.712 204 K HN 0.395 nan 8.250 nan 0.000 0.441 205 K N -0.849 119.578 120.400 0.045 0.000 2.468 205 K HA 0.324 4.644 4.320 -0.001 0.000 0.252 205 K C -0.710 175.907 176.600 0.028 0.000 0.932 205 K CA -0.603 55.724 56.287 0.068 0.000 0.794 205 K CB 2.035 34.586 32.500 0.084 0.000 1.241 205 K HN 0.173 nan 8.250 nan 0.000 0.428 206 G N 1.487 110.299 108.800 0.020 0.000 2.828 206 G HA2 0.387 4.347 3.960 -0.001 0.000 0.244 206 G HA3 0.387 4.347 3.960 -0.001 0.000 0.244 206 G C -0.551 174.140 174.900 -0.348 0.000 1.365 206 G CA -0.507 44.547 45.100 -0.077 0.000 1.041 206 G HN 0.581 nan 8.290 nan 0.000 0.560 207 K N -0.789 119.331 120.400 -0.465 0.000 2.589 207 K HA 0.339 4.658 4.320 -0.001 0.000 0.198 207 K C -0.761 175.472 176.600 -0.612 0.000 1.114 207 K CA 0.056 55.826 56.287 -0.862 0.000 1.070 207 K CB 0.843 33.101 32.500 -0.404 0.000 0.860 207 K HN 0.258 nan 8.250 nan 0.000 0.536 208 I N 1.331 121.729 120.570 -0.286 0.000 2.582 208 I HA 0.312 4.482 4.170 -0.001 0.000 0.292 208 I C -0.921 175.363 176.117 0.279 0.000 1.066 208 I CA -1.357 59.945 61.300 0.004 0.000 1.053 208 I CB 1.542 39.499 38.000 -0.072 0.000 1.241 208 I HN 0.002 nan 8.210 nan 0.000 0.421 209 Y N 3.288 123.734 120.300 0.243 0.000 2.509 209 Y HA 0.816 5.365 4.550 -0.001 0.000 0.341 209 Y C -0.532 175.454 175.900 0.144 0.000 1.038 209 Y CA -1.254 56.975 58.100 0.216 0.000 1.089 209 Y CB 1.895 40.472 38.460 0.196 0.000 1.241 209 Y HN 0.403 nan 8.280 nan 0.000 0.468 210 S N 5.184 121.009 115.700 0.209 0.000 2.775 210 S HA 0.736 5.205 4.470 -0.001 0.000 0.277 210 S C -1.477 173.191 174.600 0.113 0.000 1.156 210 S CA -0.601 57.719 58.200 0.200 0.000 1.081 210 S CB -0.207 63.228 63.200 0.392 0.000 1.054 210 S HN 1.106 nan 8.310 nan 0.000 0.482 211 L N 2.281 123.464 121.223 -0.066 0.000 2.794 211 L HA 0.676 5.015 4.340 -0.001 0.000 0.261 211 L C -1.205 175.065 176.870 -1.000 0.000 0.989 211 L CA -1.068 53.457 54.840 -0.525 0.000 0.900 211 L CB 1.434 43.268 42.059 -0.374 0.000 1.473 211 L HN 0.433 nan 8.230 nan 0.000 0.414 212 N N 1.600 119.477 118.700 -1.371 0.000 2.434 212 N HA 0.068 4.807 4.740 -0.001 0.000 0.273 212 N C 0.548 175.815 175.510 -0.404 0.000 1.210 212 N CA 0.383 52.819 53.050 -1.025 0.000 0.992 212 N CB 0.284 38.227 38.487 -0.906 0.000 1.355 212 N HN 0.789 nan 8.380 nan 0.000 0.495 213 E N 1.471 121.547 120.200 -0.207 0.000 2.338 213 E HA -0.101 4.248 4.350 -0.001 0.000 0.197 213 E C 1.530 178.059 176.600 -0.119 0.000 1.007 213 E CA 0.560 56.979 56.400 0.031 0.000 0.849 213 E CB 0.077 29.831 29.700 0.089 0.000 0.774 213 E HN 0.737 nan 8.360 nan 0.000 0.506 214 G N 0.616 109.279 108.800 -0.227 0.000 2.485 214 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.221 214 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.221 214 G C 0.623 175.464 174.900 -0.098 0.000 1.115 214 G CA 0.573 45.549 45.100 -0.206 0.000 0.751 214 G HN 0.220 nan 8.290 nan 0.000 0.567 215 Y N 0.695 120.827 120.300 -0.279 0.000 2.897 215 Y HA 0.605 5.153 4.550 -0.004 0.000 0.372 215 Y C 1.825 177.162 175.900 -0.938 0.000 1.034 215 Y CA -1.370 56.497 58.100 -0.389 0.000 1.627 215 Y CB -0.500 37.828 38.460 -0.219 0.000 1.474 215 Y HN 0.192 nan 8.280 nan 0.000 0.517 216 A N 0.256 122.613 122.820 -0.772 0.000 1.930 216 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 216 A C 2.466 179.674 177.584 -0.626 0.000 1.175 216 A CA 1.327 52.702 52.037 -1.102 0.000 0.627 216 A CB -0.247 18.514 19.000 -0.398 0.000 0.815 216 A HN 0.415 nan 8.150 nan 0.000 0.443 217 K N -0.394 119.813 120.400 -0.321 0.000 2.077 217 K HA -0.265 4.054 4.320 -0.001 0.000 0.213 217 K C 0.696 177.208 176.600 -0.147 0.000 1.051 217 K CA 2.128 58.311 56.287 -0.172 0.000 0.929 217 K CB -0.247 32.182 32.500 -0.118 0.000 0.715 217 K HN 0.404 nan 8.250 nan 0.000 0.451 218 D N -0.629 119.657 120.400 -0.189 0.000 2.349 218 D HA 0.015 4.655 4.640 -0.001 0.000 0.215 218 D C 0.097 176.452 176.300 0.091 0.000 1.016 218 D CA 0.137 54.102 54.000 -0.059 0.000 0.870 218 D CB -0.056 40.706 40.800 -0.063 0.000 0.917 218 D HN -0.008 nan 8.370 nan 0.000 0.524 219 F N 1.589 121.553 119.950 0.023 0.000 2.589 219 F HA 0.018 4.544 4.527 -0.002 0.000 0.352 219 F C 1.309 177.120 175.800 0.018 0.000 1.168 219 F CA -1.157 56.856 58.000 0.022 0.000 1.353 219 F CB -0.114 38.895 39.000 0.015 0.000 1.116 219 F HN -0.185 nan 8.300 nan 0.000 0.608 220 D N 4.141 124.679 120.400 0.230 0.000 2.424 220 D HA 0.088 4.727 4.640 -0.001 0.000 0.244 220 D C -1.433 174.886 176.300 0.033 0.000 1.134 220 D CA -1.102 52.960 54.000 0.104 0.000 0.881 220 D CB 0.992 41.854 40.800 0.104 0.000 1.191 220 D HN 0.110 nan 8.370 nan 0.000 0.445 221 P HA -0.258 nan 4.420 nan 0.000 0.217 221 P C 0.778 177.794 177.300 -0.474 0.000 1.148 221 P CA 1.376 64.384 63.100 -0.154 0.000 0.834 221 P CB 0.024 31.684 31.700 -0.067 0.000 0.783 222 A N -0.190 122.282 122.820 -0.581 0.000 1.873 222 A HA -0.103 4.217 4.320 -0.001 0.000 0.215 222 A C 2.490 179.980 177.584 -0.156 0.000 1.186 222 A CA 1.754 53.445 52.037 -0.578 0.000 0.616 222 A CB -1.581 17.181 19.000 -0.396 0.000 0.823 222 A HN 0.044 nan 8.150 nan 0.000 0.442 223 V N 0.137 120.053 119.914 0.003 0.000 2.231 223 V HA -0.296 3.824 4.120 -0.001 0.000 0.248 223 V C 2.754 178.804 176.094 -0.073 0.000 1.054 223 V CA 2.647 64.946 62.300 -0.001 0.000 1.015 223 V CB -1.596 30.017 31.823 -0.351 0.000 0.638 223 V HN 0.625 nan 8.190 nan 0.000 0.444 224 T N -0.581 113.954 114.554 -0.032 0.000 2.624 224 T HA -0.326 4.024 4.350 -0.001 0.000 0.268 224 T C 1.875 176.590 174.700 0.025 0.000 1.041 224 T CA 2.119 64.265 62.100 0.077 0.000 1.159 224 T CB -0.367 68.573 68.868 0.120 0.000 0.863 224 T HN 0.601 nan 8.240 nan 0.000 0.434 225 E N -0.506 119.684 120.200 -0.016 0.000 2.077 225 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 225 E C 2.062 178.668 176.600 0.011 0.000 0.989 225 E CA 0.983 57.390 56.400 0.011 0.000 0.800 225 E CB -0.181 29.551 29.700 0.053 0.000 0.746 225 E HN 0.645 nan 8.360 nan 0.000 0.452 226 Y N 1.022 121.276 120.300 -0.077 0.000 2.145 226 Y HA -0.232 4.318 4.550 -0.001 0.000 0.286 226 Y C 2.032 177.837 175.900 -0.159 0.000 1.145 226 Y CA 1.385 59.448 58.100 -0.061 0.000 1.148 226 Y CB -0.145 38.382 38.460 0.112 0.000 0.981 226 Y HN 0.049 nan 8.280 nan 0.000 0.507 227 I N 0.597 121.070 120.570 -0.162 0.000 2.208 227 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 227 I C 2.370 178.306 176.117 -0.302 0.000 1.097 227 I CA 1.360 62.443 61.300 -0.363 0.000 1.363 227 I CB -1.523 36.357 38.000 -0.200 0.000 1.051 227 I HN 0.377 nan 8.210 nan 0.000 0.413 228 Q N 0.649 120.382 119.800 -0.112 0.000 2.112 228 Q HA -0.194 4.145 4.340 -0.001 0.000 0.206 228 Q C 2.399 178.384 176.000 -0.025 0.000 0.987 228 Q CA 1.533 57.346 55.803 0.018 0.000 0.858 228 Q CB -0.273 28.489 28.738 0.041 0.000 0.905 228 Q HN 0.516 nan 8.270 nan 0.000 0.420 229 R N -0.002 120.385 120.500 -0.188 0.000 2.189 229 R HA -0.061 4.279 4.340 -0.001 0.000 0.223 229 R C 2.119 178.192 176.300 -0.378 0.000 1.092 229 R CA 0.618 56.578 56.100 -0.233 0.000 0.989 229 R CB 0.113 30.244 30.300 -0.282 0.000 0.876 229 R HN 0.025 nan 8.270 nan 0.000 0.457 230 K N 0.924 120.977 120.400 -0.579 0.000 2.062 230 K HA -0.069 4.251 4.320 -0.001 0.000 0.205 230 K C 1.785 178.165 176.600 -0.367 0.000 1.051 230 K CA 1.358 57.242 56.287 -0.672 0.000 0.941 230 K CB 0.005 31.913 32.500 -0.987 0.000 0.719 230 K HN 0.151 nan 8.250 nan 0.000 0.440 231 K N -0.532 119.661 120.400 -0.345 0.000 2.116 231 K HA 0.040 4.359 4.320 -0.001 0.000 0.203 231 K C 0.157 176.307 176.600 -0.750 0.000 1.052 231 K CA 0.698 56.686 56.287 -0.498 0.000 0.952 231 K CB 0.152 32.299 32.500 -0.589 0.000 0.729 231 K HN -0.015 nan 8.250 nan 0.000 0.446 232 F N 1.268 121.167 119.950 -0.085 0.000 2.550 232 F HA 0.293 4.820 4.527 -0.001 0.000 0.348 232 F C -2.533 173.224 175.800 -0.071 0.000 1.219 232 F CA -2.766 55.200 58.000 -0.056 0.000 1.203 232 F CB 0.887 39.860 39.000 -0.046 0.000 1.436 232 F HN -0.296 nan 8.300 nan 0.000 0.541 233 P HA 0.006 nan 4.420 nan 0.000 0.262 233 P C -1.641 175.682 177.300 0.039 0.000 1.199 233 P CA -0.820 62.284 63.100 0.006 0.000 0.763 233 P CB 0.444 32.147 31.700 0.005 0.000 0.790 234 P HA -0.121 nan 4.420 nan 0.000 0.226 234 P C 0.402 177.714 177.300 0.020 0.000 1.153 234 P CA 1.248 64.361 63.100 0.023 0.000 0.777 234 P CB 0.129 31.834 31.700 0.009 0.000 0.794 235 D N -1.652 118.760 120.400 0.019 0.000 2.388 235 D HA 0.030 4.669 4.640 -0.001 0.000 0.221 235 D C 0.841 177.157 176.300 0.026 0.000 1.133 235 D CA -0.739 53.274 54.000 0.021 0.000 0.831 235 D CB -0.993 39.820 40.800 0.021 0.000 0.962 235 D HN 0.136 nan 8.370 nan 0.000 0.502 236 N N -0.766 117.953 118.700 0.030 0.000 2.849 236 N HA -0.255 4.485 4.740 -0.001 0.000 0.200 236 N C 0.061 175.592 175.510 0.034 0.000 1.129 236 N CA 0.900 53.969 53.050 0.032 0.000 1.320 236 N CB -1.481 37.022 38.487 0.027 0.000 0.945 236 N HN 0.351 nan 8.380 nan 0.000 0.554 237 S N 0.602 116.324 115.700 0.037 0.000 2.614 237 S HA 0.429 4.898 4.470 -0.001 0.000 0.251 237 S C 0.598 175.227 174.600 0.049 0.000 1.388 237 S CA 0.215 58.443 58.200 0.047 0.000 0.973 237 S CB 0.711 63.949 63.200 0.065 0.000 0.926 237 S HN 0.549 nan 8.310 nan 0.000 0.580 238 A N 1.339 124.194 122.820 0.059 0.000 2.425 238 A HA 0.559 4.878 4.320 -0.001 0.000 0.249 238 A C -2.222 175.420 177.584 0.097 0.000 1.084 238 A CA -1.421 50.649 52.037 0.056 0.000 0.781 238 A CB -0.955 18.070 19.000 0.041 0.000 1.019 238 A HN 0.699 nan 8.150 nan 0.000 0.490 239 P HA 0.166 nan 4.420 nan 0.000 0.268 239 P C -0.712 176.715 177.300 0.213 0.000 1.205 239 P CA 0.152 63.294 63.100 0.071 0.000 0.771 239 P CB 0.146 31.822 31.700 -0.040 0.000 0.858 240 Y N 0.930 121.243 120.300 0.023 0.000 2.457 240 Y HA 0.334 4.883 4.550 -0.001 0.000 0.341 240 Y C 1.727 177.677 175.900 0.083 0.000 1.240 240 Y CA 0.045 58.200 58.100 0.092 0.000 1.437 240 Y CB -0.260 38.333 38.460 0.221 0.000 1.328 240 Y HN 0.404 nan 8.280 nan 0.000 0.588 241 G N 0.311 109.177 108.800 0.111 0.000 2.572 241 G HA2 0.512 4.472 3.960 -0.001 0.000 0.261 241 G HA3 0.512 4.472 3.960 -0.001 0.000 0.261 241 G C -1.214 173.571 174.900 -0.191 0.000 1.197 241 G CA -0.258 44.826 45.100 -0.027 0.000 0.870 241 G HN 0.801 nan 8.290 nan 0.000 0.548 242 A N 1.285 123.922 122.820 -0.305 0.000 2.319 242 A HA 0.767 5.087 4.320 -0.001 0.000 0.310 242 A C -0.202 177.206 177.584 -0.293 0.000 1.152 242 A CA -0.761 50.921 52.037 -0.592 0.000 0.783 242 A CB 1.190 19.764 19.000 -0.709 0.000 1.184 242 A HN 0.470 nan 8.150 nan 0.000 0.474 243 R N 1.382 121.743 120.500 -0.232 0.000 2.480 243 R HA 0.460 4.799 4.340 -0.001 0.000 0.306 243 R C -2.055 174.276 176.300 0.051 0.000 0.958 243 R CA -0.474 55.572 56.100 -0.089 0.000 0.861 243 R CB 1.456 31.696 30.300 -0.100 0.000 1.171 243 R HN 0.735 nan 8.270 nan 0.000 0.445 244 Y N 2.114 122.372 120.300 -0.071 0.000 2.315 244 Y HA 0.186 4.735 4.550 -0.002 0.000 0.324 244 Y C 0.310 176.208 175.900 -0.002 0.000 1.062 244 Y CA -0.522 57.573 58.100 -0.009 0.000 1.159 244 Y CB 1.272 39.720 38.460 -0.019 0.000 1.145 244 Y HN 0.315 nan 8.280 nan 0.000 0.442 245 V N 4.072 123.764 119.914 -0.370 0.000 2.649 245 V HA 0.098 4.217 4.120 -0.001 0.000 0.248 245 V C 1.643 177.469 176.094 -0.446 0.000 1.054 245 V CA 1.817 63.933 62.300 -0.306 0.000 1.073 245 V CB -0.493 31.213 31.823 -0.195 0.000 0.699 245 V HN 1.244 nan 8.190 nan 0.000 0.463 246 G N 0.230 108.502 108.800 -0.880 0.000 2.157 246 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.239 246 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.239 246 G C 0.339 175.107 174.900 -0.219 0.000 0.982 246 G CA 0.357 45.102 45.100 -0.592 0.000 0.650 246 G HN 0.669 nan 8.290 nan 0.000 0.527 247 S N -0.188 115.379 115.700 -0.222 0.000 2.659 247 S HA 0.634 5.104 4.470 -0.001 0.000 0.312 247 S C 1.329 175.840 174.600 -0.148 0.000 1.114 247 S CA 0.239 58.372 58.200 -0.111 0.000 1.063 247 S CB 0.982 64.133 63.200 -0.081 0.000 0.996 247 S HN 0.323 nan 8.310 nan 0.000 0.478 248 M N 4.399 123.937 119.600 -0.103 0.000 2.080 248 M HA -0.088 4.392 4.480 -0.001 0.000 0.260 248 M C 1.430 177.521 176.300 -0.347 0.000 1.068 248 M CA 2.088 57.265 55.300 -0.205 0.000 1.109 248 M CB -0.384 32.164 32.600 -0.086 0.000 1.342 248 M HN 0.682 nan 8.290 nan 0.000 0.405 249 V N 0.532 120.281 119.914 -0.275 0.000 2.392 249 V HA -0.261 3.859 4.120 -0.001 0.000 0.249 249 V C 2.582 178.468 176.094 -0.348 0.000 1.059 249 V CA 1.894 63.950 62.300 -0.407 0.000 1.051 249 V CB -1.377 30.270 31.823 -0.294 0.000 0.658 249 V HN 0.617 nan 8.190 nan 0.000 0.455 250 A N -0.515 122.175 122.820 -0.216 0.000 1.897 250 A HA -0.180 4.139 4.320 -0.001 0.000 0.215 250 A C 2.051 179.553 177.584 -0.137 0.000 1.181 250 A CA 1.617 53.579 52.037 -0.126 0.000 0.620 250 A CB -0.465 18.482 19.000 -0.089 0.000 0.821 250 A HN 0.517 nan 8.150 nan 0.000 0.443 251 D N -0.094 120.160 120.400 -0.243 0.000 2.097 251 D HA -0.101 4.539 4.640 -0.001 0.000 0.197 251 D C 2.115 178.211 176.300 -0.341 0.000 0.984 251 D CA 1.507 55.348 54.000 -0.265 0.000 0.826 251 D CB -0.310 40.287 40.800 -0.338 0.000 0.973 251 D HN 0.201 nan 8.370 nan 0.000 0.460 252 V N 0.668 120.266 119.914 -0.527 0.000 2.343 252 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 252 V C 2.321 178.293 176.094 -0.202 0.000 1.051 252 V CA 1.676 63.720 62.300 -0.427 0.000 1.036 252 V CB -0.568 30.948 31.823 -0.512 0.000 0.654 252 V HN 0.220 nan 8.190 nan 0.000 0.451 253 H N 0.205 119.113 119.070 -0.270 0.000 2.389 253 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 253 H C 2.447 177.784 175.328 0.015 0.000 1.081 253 H CA 1.915 57.927 56.048 -0.060 0.000 1.345 253 H CB -0.053 29.715 29.762 0.009 0.000 1.393 253 H HN 0.211 nan 8.280 nan 0.000 0.520 254 R N -0.488 120.011 120.500 -0.002 0.000 2.081 254 R HA -0.114 4.226 4.340 -0.001 0.000 0.235 254 R C 1.685 178.006 176.300 0.034 0.000 1.131 254 R CA 1.865 57.984 56.100 0.031 0.000 0.960 254 R CB -0.229 30.070 30.300 -0.001 0.000 0.856 254 R HN 0.369 nan 8.270 nan 0.000 0.436 255 T N 1.818 116.369 114.554 -0.005 0.000 2.788 255 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 255 T C 1.664 176.365 174.700 0.001 0.000 1.044 255 T CA 1.167 63.283 62.100 0.027 0.000 1.139 255 T CB -0.195 68.701 68.868 0.047 0.000 0.867 255 T HN 0.163 nan 8.240 nan 0.000 0.454 256 L N 1.302 122.489 121.223 -0.060 0.000 2.005 256 L HA 0.014 4.353 4.340 -0.001 0.000 0.207 256 L C 2.444 179.239 176.870 -0.126 0.000 1.072 256 L CA 1.569 56.357 54.840 -0.087 0.000 0.744 256 L CB -0.739 41.262 42.059 -0.096 0.000 0.895 256 L HN 0.063 nan 8.230 nan 0.000 0.433 257 V N -1.287 118.505 119.914 -0.203 0.000 2.358 257 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 257 V C 1.959 177.922 176.094 -0.218 0.000 1.047 257 V CA 1.941 64.102 62.300 -0.230 0.000 1.035 257 V CB -0.689 30.977 31.823 -0.262 0.000 0.658 257 V HN 0.494 nan 8.190 nan 0.000 0.452 258 Y N -0.316 119.923 120.300 -0.101 0.000 2.442 258 Y HA 0.509 5.058 4.550 -0.001 0.000 0.250 258 Y C 1.424 177.287 175.900 -0.062 0.000 1.113 258 Y CA 0.497 58.553 58.100 -0.073 0.000 1.273 258 Y CB 0.564 38.985 38.460 -0.066 0.000 1.138 258 Y HN 0.351 nan 8.280 nan 0.000 0.522 259 G N -0.058 108.793 108.800 0.085 0.000 2.795 259 G HA2 0.294 4.254 3.960 -0.001 0.000 0.664 259 G HA3 0.294 4.254 3.960 -0.001 0.000 0.664 259 G C 0.087 175.029 174.900 0.071 0.000 1.381 259 G CA -0.443 44.690 45.100 0.055 0.000 0.853 259 G HN 1.100 nan 8.290 nan 0.000 0.545 260 G N -1.237 107.613 108.800 0.084 0.000 2.306 260 G HA2 0.445 4.404 3.960 -0.001 0.000 0.262 260 G HA3 0.445 4.404 3.960 -0.001 0.000 0.262 260 G C -0.787 174.229 174.900 0.193 0.000 1.263 260 G CA 0.096 45.279 45.100 0.138 0.000 1.088 260 G HN 2.093 nan 8.290 nan 0.000 0.489 261 I N -0.170 120.553 120.570 0.253 0.000 2.533 261 I HA 0.725 4.895 4.170 -0.001 0.000 0.290 261 I C -1.312 174.951 176.117 0.243 0.000 1.056 261 I CA -1.159 60.273 61.300 0.221 0.000 1.057 261 I CB 1.634 39.768 38.000 0.224 0.000 1.240 261 I HN 0.680 nan 8.210 nan 0.000 0.423 262 F N 8.210 128.179 119.950 0.031 0.000 2.458 262 F HA 0.737 5.262 4.527 -0.003 0.000 0.336 262 F C -1.787 173.988 175.800 -0.041 0.000 1.114 262 F CA -0.573 57.444 58.000 0.030 0.000 0.987 262 F CB 1.256 40.278 39.000 0.037 0.000 1.130 262 F HN 0.184 nan 8.300 nan 0.000 0.458 263 L N 6.717 127.403 121.223 -0.896 0.000 2.386 263 L HA 0.424 4.764 4.340 -0.001 0.000 0.271 263 L C -1.623 174.753 176.870 -0.822 0.000 0.993 263 L CA -0.742 53.640 54.840 -0.764 0.000 0.819 263 L CB 1.891 43.598 42.059 -0.587 0.000 1.294 263 L HN 0.575 nan 8.230 nan 0.000 0.414 264 Y N 3.779 123.742 120.300 -0.561 0.000 2.563 264 Y HA 0.508 5.059 4.550 0.001 0.000 0.351 264 Y C -2.722 173.075 175.900 -0.172 0.000 1.087 264 Y CA -2.082 55.846 58.100 -0.286 0.000 1.272 264 Y CB 1.129 39.510 38.460 -0.131 0.000 1.095 264 Y HN 0.405 nan 8.280 nan 0.000 0.620 265 P HA 0.564 nan 4.420 nan 0.000 0.289 265 P C -1.194 176.171 177.300 0.107 0.000 1.300 265 P CA -0.850 62.249 63.100 -0.002 0.000 0.828 265 P CB 1.141 32.774 31.700 -0.112 0.000 1.235 266 A N 1.271 124.153 122.820 0.104 0.000 2.309 266 A HA 0.511 4.831 4.320 -0.001 0.000 0.290 266 A C 0.022 177.688 177.584 0.137 0.000 1.206 266 A CA -0.289 51.823 52.037 0.124 0.000 0.850 266 A CB -0.877 18.191 19.000 0.112 0.000 1.118 266 A HN 0.629 nan 8.150 nan 0.000 0.523 267 N N 1.844 120.626 118.700 0.137 0.000 2.477 267 N HA 0.333 5.073 4.740 -0.001 0.000 0.284 267 N C 0.063 175.625 175.510 0.086 0.000 1.182 267 N CA -0.960 52.165 53.050 0.124 0.000 0.949 267 N CB 0.710 39.278 38.487 0.135 0.000 1.204 267 N HN 0.358 nan 8.380 nan 0.000 0.526 268 K N -0.012 120.428 120.400 0.066 0.000 2.360 268 K HA -0.038 4.282 4.320 -0.001 0.000 0.201 268 K C 1.003 177.624 176.600 0.035 0.000 1.046 268 K CA 1.228 57.543 56.287 0.047 0.000 0.945 268 K CB -0.005 32.516 32.500 0.035 0.000 0.750 268 K HN 0.533 nan 8.250 nan 0.000 0.464 269 K N -0.893 119.526 120.400 0.032 0.000 2.098 269 K HA 0.097 4.417 4.320 -0.001 0.000 0.203 269 K C 0.214 176.833 176.600 0.033 0.000 1.051 269 K CA 0.760 57.059 56.287 0.020 0.000 0.957 269 K CB 0.446 32.944 32.500 -0.004 0.000 0.738 269 K HN -0.173 nan 8.250 nan 0.000 0.447 270 S N 2.630 118.363 115.700 0.055 0.000 2.468 270 S HA 0.169 4.639 4.470 -0.001 0.000 0.190 270 S C -2.115 172.529 174.600 0.074 0.000 1.445 270 S CA -1.100 57.141 58.200 0.069 0.000 1.084 270 S CB 1.054 64.317 63.200 0.106 0.000 1.175 270 S HN 0.093 nan 8.310 nan 0.000 0.484 271 P HA -0.020 nan 4.420 nan 0.000 0.223 271 P C 0.164 177.500 177.300 0.061 0.000 1.151 271 P CA 1.000 64.137 63.100 0.061 0.000 0.787 271 P CB 0.040 31.769 31.700 0.047 0.000 0.788 272 N N -0.624 118.106 118.700 0.049 0.000 2.328 272 N HA 0.349 5.089 4.740 -0.001 0.000 0.247 272 N C 0.661 176.190 175.510 0.031 0.000 1.165 272 N CA 0.502 53.573 53.050 0.036 0.000 0.873 272 N CB 0.595 39.093 38.487 0.020 0.000 1.125 272 N HN 0.089 nan 8.380 nan 0.000 0.513 273 G N 0.864 109.702 108.800 0.062 0.000 2.642 273 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.231 273 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.231 273 G C 0.222 175.141 174.900 0.031 0.000 1.338 273 G CA 0.026 45.173 45.100 0.079 0.000 0.883 273 G HN 0.246 nan 8.290 nan 0.000 0.570 274 K N -1.236 119.108 120.400 -0.093 0.000 2.443 274 K HA 0.299 4.618 4.320 -0.001 0.000 0.200 274 K C 1.377 177.813 176.600 -0.274 0.000 1.278 274 K CA -0.146 56.034 56.287 -0.178 0.000 0.925 274 K CB 0.090 32.480 32.500 -0.183 0.000 1.225 274 K HN 0.487 nan 8.250 nan 0.000 0.514 275 L N 3.332 124.302 121.223 -0.421 0.000 2.473 275 L HA 0.113 4.452 4.340 -0.001 0.000 0.268 275 L C 0.496 177.256 176.870 -0.183 0.000 1.215 275 L CA -0.271 54.400 54.840 -0.283 0.000 0.823 275 L CB 0.301 42.218 42.059 -0.236 0.000 1.099 275 L HN 0.099 nan 8.230 nan 0.000 0.483 276 R N 1.512 121.895 120.500 -0.194 0.000 2.500 276 R HA 0.193 4.532 4.340 -0.001 0.000 0.277 276 R C 0.624 176.726 176.300 -0.329 0.000 1.026 276 R CA -0.694 55.224 56.100 -0.305 0.000 1.058 276 R CB 1.132 31.107 30.300 -0.542 0.000 1.078 276 R HN 0.471 nan 8.270 nan 0.000 0.509 277 L N 2.161 123.209 121.223 -0.291 0.000 2.102 277 L HA 0.010 4.349 4.340 -0.001 0.000 0.202 277 L C 1.945 178.714 176.870 -0.167 0.000 1.076 277 L CA 1.436 56.172 54.840 -0.172 0.000 0.761 277 L CB -0.251 41.747 42.059 -0.102 0.000 0.921 277 L HN 0.541 nan 8.230 nan 0.000 0.444 278 L N -0.604 120.470 121.223 -0.249 0.000 2.056 278 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 278 L C 1.538 178.431 176.870 0.039 0.000 1.078 278 L CA 1.735 56.539 54.840 -0.060 0.000 0.749 278 L CB -0.741 41.327 42.059 0.015 0.000 0.901 278 L HN 0.578 nan 8.230 nan 0.000 0.433 279 Y N -3.461 116.885 120.300 0.076 0.000 2.719 279 Y HA 0.439 4.990 4.550 0.002 0.000 0.251 279 Y C 1.184 177.117 175.900 0.055 0.000 1.159 279 Y CA -0.677 57.469 58.100 0.077 0.000 1.166 279 Y CB -0.372 38.128 38.460 0.065 0.000 1.219 279 Y HN 0.022 nan 8.280 nan 0.000 0.551 280 E N -0.639 119.536 120.200 -0.042 0.000 2.940 280 E HA 0.091 4.440 4.350 -0.001 0.000 0.203 280 E C 1.168 177.763 176.600 -0.009 0.000 0.995 280 E CA 0.780 57.185 56.400 0.009 0.000 1.396 280 E CB -0.111 29.580 29.700 -0.014 0.000 1.310 280 E HN 0.358 nan 8.360 nan 0.000 0.613 281 C N 1.293 120.570 119.300 -0.039 0.000 2.500 281 C HA 0.045 4.504 4.460 -0.001 0.000 0.279 281 C C 2.415 177.420 174.990 0.024 0.000 1.288 281 C CA 0.679 59.696 59.018 -0.002 0.000 1.710 281 C CB -1.165 26.563 27.740 -0.019 0.000 2.052 281 C HN 0.444 nan 8.230 nan 0.000 0.488 282 N N 1.214 119.929 118.700 0.025 0.000 2.058 282 N HA -0.114 4.625 4.740 -0.001 0.000 0.191 282 N C -1.048 174.500 175.510 0.065 0.000 1.037 282 N CA 1.456 54.543 53.050 0.062 0.000 0.848 282 N CB -0.679 37.859 38.487 0.086 0.000 1.021 282 N HN 0.394 nan 8.380 nan 0.000 0.422 283 P HA -0.120 nan 4.420 nan 0.000 0.216 283 P C 1.135 178.474 177.300 0.065 0.000 1.153 283 P CA 1.186 64.279 63.100 -0.012 0.000 0.848 283 P CB 0.104 31.765 31.700 -0.065 0.000 0.787 284 M N -0.990 118.641 119.600 0.052 0.000 2.175 284 M HA -0.044 4.436 4.480 -0.001 0.000 0.264 284 M C 2.103 178.447 176.300 0.074 0.000 1.063 284 M CA 1.665 56.995 55.300 0.050 0.000 1.119 284 M CB -2.002 30.586 32.600 -0.020 0.000 1.377 284 M HN -0.105 nan 8.290 nan 0.000 0.415 285 A N -1.064 121.805 122.820 0.081 0.000 1.930 285 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 285 A C 2.163 179.806 177.584 0.100 0.000 1.175 285 A CA 1.222 53.307 52.037 0.080 0.000 0.627 285 A CB -1.030 18.015 19.000 0.075 0.000 0.815 285 A HN 0.497 nan 8.150 nan 0.000 0.443 286 Y N 0.555 120.853 120.300 -0.003 0.000 2.200 286 Y HA -0.133 4.417 4.550 0.000 0.000 0.290 286 Y C 2.282 178.175 175.900 -0.012 0.000 1.137 286 Y CA 1.713 59.806 58.100 -0.012 0.000 1.163 286 Y CB -0.234 38.204 38.460 -0.036 0.000 0.988 286 Y HN 0.065 nan 8.280 nan 0.000 0.518 287 V N 0.301 120.313 119.914 0.163 0.000 2.255 287 V HA -0.401 3.719 4.120 -0.001 0.000 0.247 287 V C 2.466 178.561 176.094 0.000 0.000 1.051 287 V CA 2.176 64.522 62.300 0.076 0.000 1.018 287 V CB -0.716 31.200 31.823 0.154 0.000 0.641 287 V HN 0.431 nan 8.190 nan 0.000 0.445 288 M N -0.481 119.132 119.600 0.022 0.000 2.065 288 M HA -0.198 4.282 4.480 -0.001 0.000 0.259 288 M C 2.243 178.522 176.300 -0.036 0.000 1.069 288 M CA 1.832 57.135 55.300 0.004 0.000 1.110 288 M CB -1.196 31.418 32.600 0.024 0.000 1.328 288 M HN 0.452 nan 8.290 nan 0.000 0.405 289 E N -0.343 119.818 120.200 -0.064 0.000 2.110 289 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 289 E C 1.956 178.472 176.600 -0.140 0.000 0.988 289 E CA 0.758 57.102 56.400 -0.093 0.000 0.804 289 E CB 0.038 29.682 29.700 -0.094 0.000 0.745 289 E HN 0.315 nan 8.360 nan 0.000 0.458 290 K N 0.034 120.304 120.400 -0.218 0.000 2.288 290 K HA -0.016 4.304 4.320 -0.001 0.000 0.201 290 K C 1.618 178.153 176.600 -0.109 0.000 1.048 290 K CA 0.697 56.857 56.287 -0.212 0.000 0.956 290 K CB 0.147 32.458 32.500 -0.315 0.000 0.746 290 K HN 0.043 nan 8.250 nan 0.000 0.461 291 A N -0.073 122.700 122.820 -0.078 0.000 2.275 291 A HA 0.310 4.630 4.320 -0.001 0.000 0.212 291 A C 1.270 178.831 177.584 -0.040 0.000 1.201 291 A CA 0.863 52.870 52.037 -0.049 0.000 0.843 291 A CB 0.009 18.988 19.000 -0.034 0.000 0.873 291 A HN 0.324 nan 8.150 nan 0.000 0.492 292 G N -2.070 106.704 108.800 -0.042 0.000 2.157 292 G HA2 -0.002 3.957 3.960 -0.001 0.000 0.239 292 G HA3 -0.002 3.957 3.960 -0.001 0.000 0.239 292 G C 0.666 175.558 174.900 -0.014 0.000 0.982 292 G CA 0.269 45.352 45.100 -0.028 0.000 0.650 292 G HN 1.304 nan 8.290 nan 0.000 0.527 293 G N -1.122 107.671 108.800 -0.012 0.000 2.642 293 G HA2 0.803 4.763 3.960 -0.001 0.000 0.291 293 G HA3 0.803 4.763 3.960 -0.001 0.000 0.291 293 G C -0.165 174.736 174.900 0.002 0.000 1.345 293 G CA -0.782 44.320 45.100 0.004 0.000 1.043 293 G HN 0.374 nan 8.290 nan 0.000 0.528 294 M N -0.784 118.824 119.600 0.012 0.000 2.690 294 M HA 0.660 5.139 4.480 -0.001 0.000 0.302 294 M C -0.676 175.632 176.300 0.012 0.000 1.234 294 M CA -0.783 54.523 55.300 0.010 0.000 0.853 294 M CB 2.836 35.443 32.600 0.013 0.000 1.748 294 M HN 0.666 nan 8.290 nan 0.000 0.469 295 A N 0.926 123.751 122.820 0.008 0.000 2.465 295 A HA 0.765 5.085 4.320 -0.001 0.000 0.292 295 A C -1.081 176.500 177.584 -0.005 0.000 1.041 295 A CA -0.552 51.489 52.037 0.007 0.000 0.718 295 A CB 1.877 20.893 19.000 0.027 0.000 1.266 295 A HN 0.699 nan 8.150 nan 0.000 0.403 296 T N 0.006 114.541 114.554 -0.031 0.000 2.900 296 T HA 0.565 4.914 4.350 -0.001 0.000 0.303 296 T C 1.033 175.689 174.700 -0.074 0.000 1.142 296 T CA 0.489 62.561 62.100 -0.046 0.000 1.007 296 T CB 1.482 70.320 68.868 -0.050 0.000 1.156 296 T HN 1.314 nan 8.240 nan 0.000 0.490 297 T N -0.110 114.398 114.554 -0.076 0.000 3.100 297 T HA 0.420 4.769 4.350 -0.001 0.000 0.253 297 T C 1.635 176.222 174.700 -0.188 0.000 1.118 297 T CA 1.104 63.151 62.100 -0.088 0.000 1.058 297 T CB -0.124 68.719 68.868 -0.042 0.000 0.953 297 T HN 1.460 nan 8.240 nan 0.000 0.515 298 G N 2.251 110.882 108.800 -0.282 0.000 2.659 298 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.212 298 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.212 298 G C 0.915 175.516 174.900 -0.499 0.000 1.226 298 G CA 0.626 45.279 45.100 -0.745 0.000 0.739 298 G HN 0.715 nan 8.290 nan 0.000 0.528 299 K N 1.818 122.116 120.400 -0.171 0.000 2.067 299 K HA 0.215 4.535 4.320 -0.001 0.000 0.203 299 K C 1.075 177.690 176.600 0.026 0.000 1.048 299 K CA 1.582 57.904 56.287 0.059 0.000 0.954 299 K CB -0.070 32.500 32.500 0.118 0.000 0.737 299 K HN 0.688 nan 8.250 nan 0.000 0.444 300 E N -0.299 119.899 120.200 -0.004 0.000 2.445 300 E HA 0.513 4.862 4.350 -0.001 0.000 0.273 300 E C -1.371 175.224 176.600 -0.008 0.000 0.961 300 E CA -1.193 55.210 56.400 0.004 0.000 0.807 300 E CB 1.216 30.926 29.700 0.016 0.000 1.362 300 E HN 0.131 nan 8.360 nan 0.000 0.453 301 A N 0.765 123.588 122.820 0.005 0.000 2.445 301 A HA 0.212 4.531 4.320 -0.001 0.000 0.242 301 A C 1.156 178.748 177.584 0.013 0.000 1.075 301 A CA -0.303 51.739 52.037 0.008 0.000 0.777 301 A CB 0.436 19.448 19.000 0.019 0.000 1.013 301 A HN 0.478 nan 8.150 nan 0.000 0.493 302 V N 2.520 122.443 119.914 0.015 0.000 2.295 302 V HA -0.250 3.870 4.120 -0.001 0.000 0.246 302 V C 2.326 178.445 176.094 0.042 0.000 1.049 302 V CA 2.164 64.477 62.300 0.022 0.000 1.024 302 V CB -0.938 30.900 31.823 0.026 0.000 0.648 302 V HN 0.802 nan 8.190 nan 0.000 0.447 303 L N -0.210 121.048 121.223 0.059 0.000 2.353 303 L HA -0.135 4.204 4.340 -0.001 0.000 0.220 303 L C 1.903 178.819 176.870 0.076 0.000 1.133 303 L CA 1.118 56.011 54.840 0.088 0.000 0.798 303 L CB -0.558 41.565 42.059 0.107 0.000 0.922 303 L HN 0.390 nan 8.230 nan 0.000 0.445 304 D N -0.605 119.826 120.400 0.052 0.000 2.354 304 D HA 0.043 4.683 4.640 -0.001 0.000 0.209 304 D C 0.745 177.065 176.300 0.034 0.000 1.015 304 D CA 0.262 54.288 54.000 0.044 0.000 0.867 304 D CB 0.473 41.294 40.800 0.035 0.000 0.933 304 D HN 0.015 nan 8.370 nan 0.000 0.520 305 V N 2.354 122.285 119.914 0.029 0.000 2.599 305 V HA -0.021 4.099 4.120 -0.001 0.000 0.300 305 V C 0.729 176.831 176.094 0.013 0.000 1.034 305 V CA 0.062 62.372 62.300 0.017 0.000 1.115 305 V CB 0.594 32.423 31.823 0.010 0.000 0.934 305 V HN -0.037 nan 8.190 nan 0.000 0.485 306 I N 7.746 128.319 120.570 0.005 0.000 2.315 306 I HA 0.373 4.543 4.170 -0.001 0.000 0.291 306 I C -2.099 174.007 176.117 -0.018 0.000 1.006 306 I CA -1.629 59.666 61.300 -0.007 0.000 1.265 306 I CB 1.088 39.084 38.000 -0.006 0.000 1.387 306 I HN 0.488 nan 8.210 nan 0.000 0.475 307 P HA 0.349 nan 4.420 nan 0.000 0.285 307 P C 0.235 177.507 177.300 -0.046 0.000 1.269 307 P CA -0.500 62.575 63.100 -0.041 0.000 0.844 307 P CB 1.302 32.969 31.700 -0.054 0.000 1.094 308 T N -4.154 110.375 114.554 -0.043 0.000 3.058 308 T HA 0.272 4.621 4.350 -0.001 0.000 0.278 308 T C -0.248 174.420 174.700 -0.054 0.000 0.974 308 T CA -0.027 62.048 62.100 -0.043 0.000 0.893 308 T CB -0.168 68.683 68.868 -0.028 0.000 1.138 308 T HN 0.307 nan 8.240 nan 0.000 0.529 309 D N 0.631 120.993 120.400 -0.064 0.000 2.934 309 D HA 0.387 5.026 4.640 -0.001 0.000 0.230 309 D C 1.194 177.423 176.300 -0.118 0.000 1.204 309 D CA -0.899 53.048 54.000 -0.089 0.000 0.873 309 D CB 1.690 42.454 40.800 -0.059 0.000 1.645 309 D HN 0.217 nan 8.370 nan 0.000 0.502 310 I N 0.363 120.808 120.570 -0.208 0.000 2.567 310 I HA -0.081 4.089 4.170 -0.001 0.000 0.257 310 I C 0.547 176.545 176.117 -0.199 0.000 1.184 310 I CA 1.130 62.275 61.300 -0.259 0.000 1.451 310 I CB -0.125 37.635 38.000 -0.401 0.000 1.089 310 I HN 0.254 nan 8.210 nan 0.000 0.441 311 H N 1.961 121.020 119.070 -0.018 0.000 2.512 311 H HA 0.275 4.841 4.556 0.016 0.000 0.276 311 H C 0.150 175.446 175.328 -0.053 0.000 1.126 311 H CA -0.479 55.565 56.048 -0.006 0.000 1.060 311 H CB -0.171 29.605 29.762 0.024 0.000 1.646 311 H HN 0.621 nan 8.280 nan 0.000 0.571 312 Q N 0.741 120.554 119.800 0.022 0.000 2.417 312 Q HA 0.331 4.671 4.340 -0.001 0.000 0.241 312 Q C -0.165 175.807 176.000 -0.047 0.000 1.008 312 Q CA -0.420 55.377 55.803 -0.009 0.000 0.901 312 Q CB 1.652 30.376 28.738 -0.023 0.000 1.259 312 Q HN 0.169 nan 8.270 nan 0.000 0.489 313 R N 0.301 120.777 120.500 -0.039 0.000 2.606 313 R HA 0.831 5.170 4.340 -0.001 0.000 0.249 313 R C -0.938 175.332 176.300 -0.050 0.000 1.127 313 R CA -0.570 55.493 56.100 -0.061 0.000 1.133 313 R CB 1.279 31.551 30.300 -0.047 0.000 1.243 313 R HN 0.785 nan 8.270 nan 0.000 0.558 314 A N 1.021 123.809 122.820 -0.054 0.000 2.555 314 A HA 0.464 4.784 4.320 -0.001 0.000 0.297 314 A C -2.735 174.835 177.584 -0.023 0.000 1.060 314 A CA -1.537 50.481 52.037 -0.031 0.000 0.710 314 A CB 1.665 20.645 19.000 -0.034 0.000 1.282 314 A HN 0.439 nan 8.150 nan 0.000 0.399 315 P HA 0.415 nan 4.420 nan 0.000 0.274 315 P C -0.651 176.639 177.300 -0.016 0.000 1.231 315 P CA -0.130 62.976 63.100 0.011 0.000 0.790 315 P CB 1.561 33.271 31.700 0.015 0.000 0.951 316 V N 3.698 123.599 119.914 -0.021 0.000 2.668 316 V HA 0.470 4.590 4.120 -0.001 0.000 0.304 316 V C -1.241 174.777 176.094 -0.127 0.000 1.071 316 V CA -0.710 61.570 62.300 -0.034 0.000 0.894 316 V CB 1.639 33.490 31.823 0.048 0.000 1.008 316 V HN 0.250 nan 8.190 nan 0.000 0.425 317 I N 7.898 128.364 120.570 -0.174 0.000 2.447 317 I HA 0.722 4.891 4.170 -0.001 0.000 0.287 317 I C -0.551 175.487 176.117 -0.131 0.000 1.023 317 I CA -0.271 60.853 61.300 -0.293 0.000 1.083 317 I CB 1.696 39.322 38.000 -0.625 0.000 1.245 317 I HN 0.639 nan 8.210 nan 0.000 0.434 318 L N 3.906 125.107 121.223 -0.037 0.000 2.403 318 L HA 1.179 5.519 4.340 -0.001 0.000 0.253 318 L C 0.064 176.977 176.870 0.071 0.000 1.045 318 L CA -0.346 54.518 54.840 0.040 0.000 0.845 318 L CB 1.637 43.754 42.059 0.095 0.000 1.447 318 L HN 0.812 nan 8.230 nan 0.000 0.411 319 G N -0.700 108.138 108.800 0.063 0.000 2.250 319 G HA2 0.123 4.083 3.960 -0.001 0.000 0.252 319 G HA3 0.123 4.083 3.960 -0.001 0.000 0.252 319 G C -1.065 173.871 174.900 0.060 0.000 1.325 319 G CA -0.400 44.745 45.100 0.075 0.000 1.091 319 G HN 0.831 nan 8.290 nan 0.000 0.476 320 S N 3.065 118.811 115.700 0.076 0.000 2.549 320 S HA 0.357 4.827 4.470 -0.001 0.000 0.286 320 S C -0.702 173.940 174.600 0.070 0.000 1.314 320 S CA 0.061 58.302 58.200 0.068 0.000 1.062 320 S CB 1.585 64.834 63.200 0.081 0.000 0.865 320 S HN 0.508 nan 8.310 nan 0.000 0.498 321 P HA -0.150 nan 4.420 nan 0.000 0.215 321 P C 0.725 178.066 177.300 0.070 0.000 1.157 321 P CA 1.232 64.362 63.100 0.049 0.000 0.874 321 P CB 0.053 31.773 31.700 0.034 0.000 0.790 322 D N -0.492 119.956 120.400 0.080 0.000 2.149 322 D HA -0.151 4.489 4.640 -0.001 0.000 0.198 322 D C 1.692 178.079 176.300 0.144 0.000 0.990 322 D CA 1.118 55.179 54.000 0.101 0.000 0.839 322 D CB -0.586 40.275 40.800 0.101 0.000 0.948 322 D HN 0.208 nan 8.370 nan 0.000 0.460 323 D N -0.509 119.994 120.400 0.173 0.000 2.137 323 D HA -0.054 4.586 4.640 -0.001 0.000 0.202 323 D C 2.281 178.681 176.300 0.166 0.000 0.970 323 D CA 0.429 54.575 54.000 0.243 0.000 0.837 323 D CB -0.036 40.947 40.800 0.306 0.000 0.981 323 D HN 0.106 nan 8.370 nan 0.000 0.475 324 V N 1.694 121.666 119.914 0.096 0.000 2.307 324 V HA -0.200 3.919 4.120 -0.001 0.000 0.245 324 V C 2.747 178.886 176.094 0.076 0.000 1.045 324 V CA 1.057 63.385 62.300 0.046 0.000 1.024 324 V CB -0.587 31.250 31.823 0.024 0.000 0.651 324 V HN 0.155 nan 8.190 nan 0.000 0.449 325 L N 0.019 121.288 121.223 0.076 0.000 2.081 325 L HA -0.262 4.077 4.340 -0.001 0.000 0.212 325 L C 2.625 179.546 176.870 0.085 0.000 1.080 325 L CA 2.172 57.053 54.840 0.070 0.000 0.754 325 L CB -0.577 41.518 42.059 0.061 0.000 0.893 325 L HN 0.470 nan 8.230 nan 0.000 0.433 326 E N 0.128 120.407 120.200 0.131 0.000 2.051 326 E HA -0.290 4.060 4.350 -0.001 0.000 0.192 326 E C 2.150 178.852 176.600 0.170 0.000 0.991 326 E CA 1.496 58.005 56.400 0.182 0.000 0.799 326 E CB -0.197 29.675 29.700 0.287 0.000 0.748 326 E HN 0.346 nan 8.360 nan 0.000 0.449 327 F N 1.222 121.098 119.950 -0.124 0.000 2.095 327 F HA -0.211 4.316 4.527 0.000 0.000 0.298 327 F C 1.922 177.652 175.800 -0.117 0.000 1.104 327 F CA 1.543 59.313 58.000 -0.385 0.000 1.232 327 F CB -0.289 38.264 39.000 -0.746 0.000 0.987 327 F HN 0.037 nan 8.300 nan 0.000 0.475 328 L N 0.168 121.362 121.223 -0.048 0.000 1.989 328 L HA -0.277 4.063 4.340 -0.001 0.000 0.211 328 L C 2.695 179.534 176.870 -0.051 0.000 1.071 328 L CA 1.663 56.462 54.840 -0.067 0.000 0.749 328 L CB -0.819 41.251 42.059 0.017 0.000 0.890 328 L HN 0.054 nan 8.230 nan 0.000 0.431 329 K N -0.081 120.312 120.400 -0.011 0.000 2.127 329 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 329 K C 1.888 178.482 176.600 -0.010 0.000 1.047 329 K CA 1.638 57.928 56.287 0.005 0.000 0.927 329 K CB -0.196 32.321 32.500 0.029 0.000 0.716 329 K HN 0.204 nan 8.250 nan 0.000 0.450 330 V N -0.187 119.699 119.914 -0.047 0.000 2.407 330 V HA -0.207 3.913 4.120 -0.001 0.000 0.245 330 V C 2.033 178.104 176.094 -0.038 0.000 1.041 330 V CA 1.435 63.720 62.300 -0.026 0.000 1.040 330 V CB -0.628 31.178 31.823 -0.027 0.000 0.671 330 V HN 0.267 nan 8.190 nan 0.000 0.455 331 Y N 1.545 121.611 120.300 -0.389 0.000 2.256 331 Y HA -0.234 4.316 4.550 -0.001 0.000 0.288 331 Y C 2.429 178.256 175.900 -0.121 0.000 1.155 331 Y CA 2.017 59.908 58.100 -0.349 0.000 1.203 331 Y CB -0.009 38.149 38.460 -0.503 0.000 0.980 331 Y HN 0.392 nan 8.280 nan 0.000 0.530 332 E N -0.260 119.944 120.200 0.008 0.000 2.216 332 E HA -0.154 4.196 4.350 -0.001 0.000 0.192 332 E C 2.030 178.591 176.600 -0.065 0.000 0.988 332 E CA 0.656 57.043 56.400 -0.021 0.000 0.834 332 E CB -0.068 29.647 29.700 0.024 0.000 0.772 332 E HN 0.390 nan 8.360 nan 0.000 0.479 333 K N 0.742 121.111 120.400 -0.053 0.000 2.097 333 K HA -0.134 4.186 4.320 -0.001 0.000 0.205 333 K C 1.548 178.023 176.600 -0.209 0.000 1.050 333 K CA 1.065 57.288 56.287 -0.108 0.000 0.938 333 K CB 0.059 32.508 32.500 -0.086 0.000 0.718 333 K HN 0.265 nan 8.250 nan 0.000 0.442 334 H N -0.820 118.137 119.070 -0.187 0.000 2.547 334 H HA 0.052 4.608 4.556 -0.000 0.000 0.266 334 H C 0.955 176.135 175.328 -0.247 0.000 0.988 334 H CA 0.662 56.586 56.048 -0.206 0.000 1.147 334 H CB 0.691 30.320 29.762 -0.222 0.000 1.365 334 H HN 0.275 nan 8.280 nan 0.000 0.589 335 S N -1.210 114.383 115.700 -0.178 0.000 1.550 335 S HA -0.176 4.294 4.470 -0.001 0.000 0.244 335 S C 0.316 174.789 174.600 -0.213 0.000 0.802 335 S CA 0.817 58.921 58.200 -0.160 0.000 1.269 335 S CB -1.149 61.983 63.200 -0.115 0.000 1.512 335 S HN 0.869 nan 8.310 nan 0.000 0.512 336 A N 0.000 122.602 122.820 -0.364 0.000 2.254 336 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486