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_E DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XVKKLDVLSN 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 0.000 176.326 176.300 0.043 0.000 2.045 9 D CA 0.000 54.020 54.000 0.033 0.000 0.868 9 D CB 0.000 40.822 40.800 0.037 0.000 0.688 10 V N 2.436 122.373 119.914 0.040 0.000 2.872 10 V HA 0.048 4.168 4.120 0.001 0.000 0.302 10 V C -0.241 175.899 176.094 0.076 0.000 1.166 10 V CA 0.839 63.169 62.300 0.050 0.000 1.298 10 V CB 0.388 32.236 31.823 0.042 0.000 0.894 10 V HN 0.598 nan 8.190 nan 0.000 0.509 11 N N 2.683 121.445 118.700 0.104 0.000 2.235 11 N HA 0.594 5.334 4.740 0.001 0.000 0.293 11 N C -0.679 174.947 175.510 0.193 0.000 1.083 11 N CA 0.109 53.252 53.050 0.155 0.000 0.801 11 N CB 2.482 41.090 38.487 0.202 0.000 1.559 11 N HN 0.967 nan 8.380 nan 0.000 0.472 12 T N -0.553 114.108 114.554 0.179 0.000 2.949 12 T HA 0.333 4.683 4.350 0.001 0.000 0.287 12 T C 1.269 176.015 174.700 0.076 0.000 1.034 12 T CA -0.637 61.557 62.100 0.157 0.000 1.018 12 T CB 1.064 69.989 68.868 0.095 0.000 1.135 12 T HN 0.184 nan 8.240 nan 0.000 0.532 13 L N 1.286 122.432 121.223 -0.129 0.000 2.012 13 L HA -0.017 4.323 4.340 0.001 0.000 0.210 13 L C 2.604 179.386 176.870 -0.147 0.000 1.073 13 L CA 2.352 56.903 54.840 -0.482 0.000 0.748 13 L CB -1.630 40.099 42.059 -0.550 0.000 0.891 13 L HN 0.992 nan 8.230 nan 0.000 0.431 14 T N -0.889 113.636 114.554 -0.048 0.000 2.821 14 T HA -0.175 4.175 4.350 0.001 0.000 0.267 14 T C 1.991 176.700 174.700 0.014 0.000 1.046 14 T CA 1.384 63.473 62.100 -0.019 0.000 1.139 14 T CB -0.255 68.610 68.868 -0.005 0.000 0.871 14 T HN 0.351 nan 8.240 nan 0.000 0.454 15 R N -0.166 120.365 120.500 0.050 0.000 2.115 15 R HA 0.010 4.350 4.340 0.001 0.000 0.226 15 R C 2.164 178.519 176.300 0.093 0.000 1.100 15 R CA 0.775 56.913 56.100 0.063 0.000 0.980 15 R CB -0.351 29.997 30.300 0.080 0.000 0.875 15 R HN 0.398 nan 8.270 nan 0.000 0.445 16 F N 0.599 120.543 119.950 -0.009 0.000 2.084 16 F HA -0.145 4.382 4.527 0.001 0.000 0.296 16 F C 1.933 177.727 175.800 -0.009 0.000 1.111 16 F CA 1.423 59.436 58.000 0.022 0.000 1.224 16 F CB -0.439 38.605 39.000 0.073 0.000 0.991 16 F HN -0.225 nan 8.300 nan 0.000 0.471 17 V N 0.701 120.645 119.914 0.051 0.000 2.490 17 V HA -0.331 3.789 4.120 0.001 0.000 0.250 17 V C 2.385 178.423 176.094 -0.094 0.000 1.061 17 V CA 2.096 64.366 62.300 -0.049 0.000 1.064 17 V CB -0.521 31.300 31.823 -0.003 0.000 0.670 17 V HN 0.431 nan 8.190 nan 0.000 0.461 18 M N -0.892 118.670 119.600 -0.063 0.000 2.123 18 M HA -0.169 4.311 4.480 0.001 0.000 0.263 18 M C 2.292 178.544 176.300 -0.079 0.000 1.069 18 M CA 1.854 57.120 55.300 -0.056 0.000 1.133 18 M CB -0.391 32.191 32.600 -0.030 0.000 1.356 18 M HN 0.357 nan 8.290 nan 0.000 0.415 19 E N 0.230 120.369 120.200 -0.103 0.000 2.072 19 E HA -0.202 4.148 4.350 0.001 0.000 0.191 19 E C 1.839 178.339 176.600 -0.167 0.000 0.985 19 E CA 1.023 57.353 56.400 -0.117 0.000 0.801 19 E CB 0.202 29.837 29.700 -0.108 0.000 0.750 19 E HN 0.352 nan 8.360 nan 0.000 0.452 20 E N -0.219 119.813 120.200 -0.280 0.000 2.072 20 E HA -0.117 4.233 4.350 0.001 0.000 0.191 20 E C 2.054 178.566 176.600 -0.147 0.000 0.985 20 E CA 0.998 57.232 56.400 -0.277 0.000 0.801 20 E CB -0.475 28.956 29.700 -0.449 0.000 0.750 20 E HN 0.412 nan 8.360 nan 0.000 0.452 21 G N 1.197 109.926 108.800 -0.118 0.000 2.450 21 G HA2 -0.287 3.674 3.960 0.001 0.000 0.220 21 G HA3 -0.287 3.674 3.960 0.001 0.000 0.220 21 G C 1.732 176.605 174.900 -0.045 0.000 1.130 21 G CA 0.598 45.661 45.100 -0.062 0.000 0.760 21 G HN 0.182 nan 8.290 nan 0.000 0.557 22 R N -0.085 120.382 120.500 -0.055 0.000 2.075 22 R HA 0.114 4.454 4.340 0.001 0.000 0.226 22 R C 2.586 178.865 176.300 -0.035 0.000 1.114 22 R CA 0.762 56.839 56.100 -0.038 0.000 0.972 22 R CB -0.216 30.062 30.300 -0.037 0.000 0.869 22 R HN 0.216 nan 8.270 nan 0.000 0.437 23 K N 0.426 120.797 120.400 -0.048 0.000 2.074 23 K HA -0.140 4.180 4.320 0.001 0.000 0.209 23 K C 1.776 178.360 176.600 -0.026 0.000 1.048 23 K CA 1.666 57.929 56.287 -0.039 0.000 0.926 23 K CB -0.065 32.402 32.500 -0.054 0.000 0.713 23 K HN 0.140 nan 8.250 nan 0.000 0.444 24 A N 0.607 123.411 122.820 -0.026 0.000 2.275 24 A HA 0.030 4.351 4.320 0.001 0.000 0.212 24 A C 0.075 177.657 177.584 -0.003 0.000 1.201 24 A CA 0.013 52.044 52.037 -0.010 0.000 0.843 24 A CB -0.113 18.884 19.000 -0.006 0.000 0.873 24 A HN 0.357 nan 8.150 nan 0.000 0.492 25 R N -0.827 119.668 120.500 -0.008 0.000 3.322 25 R HA -0.172 4.169 4.340 0.001 0.000 0.253 25 R C 0.677 176.981 176.300 0.006 0.000 0.987 25 R CA 0.264 56.362 56.100 -0.003 0.000 0.666 25 R CB -2.416 27.883 30.300 -0.002 0.000 1.072 25 R HN 0.600 nan 8.270 nan 0.000 0.447 26 G N -0.216 108.590 108.800 0.010 0.000 2.588 26 G HA2 0.264 4.224 3.960 0.001 0.000 0.281 26 G HA3 0.264 4.224 3.960 0.001 0.000 0.281 26 G C 1.130 176.045 174.900 0.025 0.000 1.236 26 G CA -0.005 45.111 45.100 0.026 0.000 0.969 26 G HN 0.302 nan 8.290 nan 0.000 0.504 27 T N -3.575 111.002 114.554 0.037 0.000 3.148 27 T HA 0.314 4.665 4.350 0.001 0.000 0.253 27 T C 1.744 176.463 174.700 0.032 0.000 1.134 27 T CA 1.056 63.175 62.100 0.031 0.000 1.051 27 T CB -0.060 68.828 68.868 0.033 0.000 0.959 27 T HN 2.129 nan 8.240 nan 0.000 0.525 28 G N 0.858 109.681 108.800 0.038 0.000 2.176 28 G HA2 -0.280 3.681 3.960 0.001 0.000 0.232 28 G HA3 -0.280 3.681 3.960 0.001 0.000 0.232 28 G C 0.532 175.463 174.900 0.051 0.000 0.986 28 G CA 0.523 45.640 45.100 0.029 0.000 0.643 28 G HN 0.560 nan 8.290 nan 0.000 0.522 29 E N -0.474 119.789 120.200 0.106 0.000 2.047 29 E HA 0.039 4.390 4.350 0.001 0.000 0.191 29 E C 2.446 179.121 176.600 0.125 0.000 0.987 29 E CA 1.483 57.985 56.400 0.170 0.000 0.799 29 E CB -0.154 29.716 29.700 0.284 0.000 0.752 29 E HN 0.448 nan 8.360 nan 0.000 0.449 30 L N 0.533 121.802 121.223 0.078 0.000 2.046 30 L HA -0.148 4.193 4.340 0.001 0.000 0.208 30 L C 2.177 178.970 176.870 -0.129 0.000 1.077 30 L CA 1.983 56.709 54.840 -0.189 0.000 0.747 30 L CB -0.964 40.975 42.059 -0.199 0.000 0.896 30 L HN 0.155 nan 8.230 nan 0.000 0.432 31 T N -0.767 113.751 114.554 -0.058 0.000 2.652 31 T HA -0.263 4.087 4.350 0.001 0.000 0.267 31 T C 1.830 176.495 174.700 -0.057 0.000 1.039 31 T CA 1.886 63.953 62.100 -0.056 0.000 1.153 31 T CB -0.170 68.677 68.868 -0.036 0.000 0.863 31 T HN 0.438 nan 8.240 nan 0.000 0.428 32 Q N 0.018 119.800 119.800 -0.029 0.000 2.152 32 Q HA -0.126 4.214 4.340 0.001 0.000 0.206 32 Q C 2.300 178.277 176.000 -0.037 0.000 0.985 32 Q CA 1.265 57.056 55.803 -0.019 0.000 0.863 32 Q CB -0.302 28.445 28.738 0.015 0.000 0.904 32 Q HN 0.349 nan 8.270 nan 0.000 0.422 33 L N 0.101 121.290 121.223 -0.057 0.000 2.005 33 L HA -0.118 4.223 4.340 0.001 0.000 0.207 33 L C 1.808 178.584 176.870 -0.156 0.000 1.072 33 L CA 1.678 56.462 54.840 -0.093 0.000 0.744 33 L CB -0.735 41.245 42.059 -0.132 0.000 0.895 33 L HN 0.211 nan 8.230 nan 0.000 0.433 34 L N 0.158 121.274 121.223 -0.178 0.000 2.131 34 L HA -0.207 4.133 4.340 0.001 0.000 0.210 34 L C 2.385 179.139 176.870 -0.193 0.000 1.092 34 L CA 1.525 56.235 54.840 -0.218 0.000 0.759 34 L CB -0.721 41.232 42.059 -0.177 0.000 0.903 34 L HN 0.502 nan 8.230 nan 0.000 0.435 35 N N -0.352 118.271 118.700 -0.128 0.000 2.080 35 N HA -0.161 4.580 4.740 0.001 0.000 0.189 35 N C 1.889 177.346 175.510 -0.088 0.000 1.036 35 N CA 1.711 54.705 53.050 -0.092 0.000 0.846 35 N CB 0.019 38.470 38.487 -0.059 0.000 1.015 35 N HN 0.096 nan 8.380 nan 0.000 0.423 36 S N 0.307 115.955 115.700 -0.087 0.000 2.359 36 S HA -0.130 4.341 4.470 0.001 0.000 0.224 36 S C 1.767 176.290 174.600 -0.129 0.000 1.035 36 S CA 0.962 59.113 58.200 -0.082 0.000 1.018 36 S CB -0.591 62.572 63.200 -0.063 0.000 0.876 36 S HN 0.327 nan 8.310 nan 0.000 0.448 37 L N 2.107 123.209 121.223 -0.201 0.000 2.012 37 L HA -0.122 4.218 4.340 0.001 0.000 0.210 37 L C 2.691 179.416 176.870 -0.243 0.000 1.073 37 L CA 1.890 56.552 54.840 -0.297 0.000 0.748 37 L CB -1.246 40.526 42.059 -0.479 0.000 0.891 37 L HN 0.614 nan 8.230 nan 0.000 0.431 38 C N -1.521 117.647 119.300 -0.219 0.000 2.413 38 C HA -0.181 4.280 4.460 0.001 0.000 0.277 38 C C 2.604 177.645 174.990 0.085 0.000 1.265 38 C CA 1.526 60.478 59.018 -0.111 0.000 1.752 38 C CB -1.412 26.241 27.740 -0.145 0.000 1.998 38 C HN 0.623 nan 8.230 nan 0.000 0.489 39 T N 1.188 115.752 114.554 0.017 0.000 2.788 39 T HA -0.002 4.348 4.350 0.001 0.000 0.268 39 T C 2.263 176.969 174.700 0.010 0.000 1.044 39 T CA 1.822 63.936 62.100 0.023 0.000 1.139 39 T CB -0.543 68.319 68.868 -0.011 0.000 0.867 39 T HN 0.798 nan 8.240 nan 0.000 0.454 40 A N 1.075 123.876 122.820 -0.032 0.000 1.858 40 A HA -0.054 4.266 4.320 0.001 0.000 0.216 40 A C 2.564 180.163 177.584 0.025 0.000 1.190 40 A CA 1.376 53.388 52.037 -0.042 0.000 0.617 40 A CB -1.134 17.794 19.000 -0.119 0.000 0.827 40 A HN 0.328 nan 8.150 nan 0.000 0.443 41 V N 0.330 120.287 119.914 0.072 0.000 2.370 41 V HA -0.340 3.780 4.120 0.001 0.000 0.252 41 V C 2.483 178.744 176.094 0.278 0.000 1.068 41 V CA 2.552 64.997 62.300 0.241 0.000 1.061 41 V CB -0.684 31.289 31.823 0.250 0.000 0.656 41 V HN 0.564 nan 8.190 nan 0.000 0.455 42 K N -0.353 120.168 120.400 0.201 0.000 2.116 42 K HA 0.023 4.343 4.320 0.001 0.000 0.203 42 K C 2.309 178.917 176.600 0.014 0.000 1.052 42 K CA 1.163 57.503 56.287 0.089 0.000 0.952 42 K CB -0.304 32.205 32.500 0.014 0.000 0.729 42 K HN 0.476 nan 8.250 nan 0.000 0.446 43 A N 1.624 124.446 122.820 0.003 0.000 1.898 43 A HA -0.132 4.189 4.320 0.001 0.000 0.216 43 A C 2.103 179.648 177.584 -0.064 0.000 1.181 43 A CA 1.194 53.212 52.037 -0.032 0.000 0.620 43 A CB -0.548 18.435 19.000 -0.030 0.000 0.819 43 A HN 0.142 nan 8.150 nan 0.000 0.442 44 I N -0.937 119.590 120.570 -0.072 0.000 2.179 44 I HA -0.236 3.935 4.170 0.001 0.000 0.242 44 I C 2.822 178.719 176.117 -0.366 0.000 1.088 44 I CA 1.533 62.718 61.300 -0.191 0.000 1.357 44 I CB -0.372 37.528 38.000 -0.167 0.000 1.051 44 I HN 0.356 nan 8.210 nan 0.000 0.409 45 S N -0.125 115.395 115.700 -0.300 0.000 2.365 45 S HA -0.261 4.209 4.470 0.001 0.000 0.225 45 S C 2.285 176.794 174.600 -0.151 0.000 1.039 45 S CA 2.118 60.168 58.200 -0.251 0.000 1.033 45 S CB -0.334 62.928 63.200 0.104 0.000 0.887 45 S HN 0.469 nan 8.310 nan 0.000 0.447 46 S N 0.366 116.007 115.700 -0.098 0.000 2.368 46 S HA -0.035 4.436 4.470 0.001 0.000 0.225 46 S C 2.005 176.558 174.600 -0.078 0.000 1.030 46 S CA 1.452 59.609 58.200 -0.072 0.000 0.999 46 S CB -0.584 62.582 63.200 -0.057 0.000 0.844 46 S HN 0.640 nan 8.310 nan 0.000 0.459 47 A N 0.550 123.311 122.820 -0.098 0.000 1.929 47 A HA 0.085 4.406 4.320 0.001 0.000 0.216 47 A C 2.297 179.828 177.584 -0.088 0.000 1.176 47 A CA 1.375 53.365 52.037 -0.080 0.000 0.628 47 A CB -0.895 18.060 19.000 -0.075 0.000 0.816 47 A HN 0.425 nan 8.150 nan 0.000 0.444 48 V N 0.067 119.888 119.914 -0.154 0.000 2.332 48 V HA -0.248 3.873 4.120 0.001 0.000 0.248 48 V C 2.459 178.510 176.094 -0.072 0.000 1.055 48 V CA 2.267 64.481 62.300 -0.144 0.000 1.038 48 V CB -0.767 30.879 31.823 -0.294 0.000 0.651 48 V HN 0.464 nan 8.190 nan 0.000 0.450 49 R N -0.048 120.414 120.500 -0.064 0.000 2.323 49 R HA 0.085 4.425 4.340 0.001 0.000 0.198 49 R C 0.797 177.085 176.300 -0.020 0.000 0.988 49 R CA 0.090 56.174 56.100 -0.027 0.000 1.041 49 R CB -0.197 30.093 30.300 -0.017 0.000 0.926 49 R HN 0.294 nan 8.270 nan 0.000 0.476 50 K N -1.784 118.602 120.400 -0.022 0.000 3.291 50 K HA -0.168 4.153 4.320 0.001 0.000 0.290 50 K C -0.427 176.175 176.600 0.004 0.000 1.235 50 K CA 0.892 57.176 56.287 -0.004 0.000 0.848 50 K CB -2.479 30.020 32.500 -0.001 0.000 1.295 50 K HN 0.347 nan 8.250 nan 0.000 0.497 51 A N 0.309 123.124 122.820 -0.007 0.000 2.565 51 A HA 0.399 4.719 4.320 0.001 0.000 0.237 51 A C 1.647 179.238 177.584 0.012 0.000 1.053 51 A CA 1.527 53.563 52.037 -0.002 0.000 0.755 51 A CB -0.099 18.890 19.000 -0.019 0.000 0.980 51 A HN 1.227 nan 8.150 nan 0.000 0.506 52 G N 1.692 110.517 108.800 0.041 0.000 2.184 52 G HA2 -0.306 3.654 3.960 0.001 0.000 0.264 52 G HA3 -0.306 3.654 3.960 0.001 0.000 0.264 52 G C 0.915 175.903 174.900 0.147 0.000 0.975 52 G CA 0.550 45.695 45.100 0.075 0.000 0.642 52 G HN 1.108 nan 8.290 nan 0.000 0.536 53 I N 0.678 121.320 120.570 0.120 0.000 2.335 53 I HA -0.068 4.102 4.170 0.001 0.000 0.251 53 I C 2.918 179.168 176.117 0.221 0.000 1.129 53 I CA 1.941 63.340 61.300 0.166 0.000 1.402 53 I CB -0.295 37.769 38.000 0.107 0.000 1.069 53 I HN 0.397 nan 8.210 nan 0.000 0.424 54 A N 0.048 122.959 122.820 0.151 0.000 1.997 54 A HA -0.294 4.026 4.320 0.001 0.000 0.221 54 A C 2.074 179.706 177.584 0.080 0.000 1.172 54 A CA 1.880 53.975 52.037 0.096 0.000 0.645 54 A CB -1.058 17.963 19.000 0.036 0.000 0.813 54 A HN 0.606 nan 8.150 nan 0.000 0.454 55 H N -0.716 118.404 119.070 0.084 0.000 2.372 55 H HA 0.049 4.605 4.556 0.001 0.000 0.301 55 H C 1.933 177.297 175.328 0.060 0.000 1.065 55 H CA 1.410 57.494 56.048 0.059 0.000 1.364 55 H CB -0.131 29.651 29.762 0.033 0.000 1.406 55 H HN 0.445 nan 8.280 nan 0.000 0.521 56 L N 0.122 121.465 121.223 0.201 0.000 2.353 56 L HA -0.181 4.159 4.340 0.001 0.000 0.220 56 L C 1.045 177.850 176.870 -0.109 0.000 1.133 56 L CA 1.022 55.897 54.840 0.057 0.000 0.798 56 L CB -0.277 41.824 42.059 0.069 0.000 0.922 56 L HN 0.237 nan 8.230 nan 0.000 0.445 57 Y N -0.468 119.839 120.300 0.013 0.000 2.607 57 Y HA 0.328 4.879 4.550 0.001 0.000 0.266 57 Y C 1.501 177.388 175.900 -0.022 0.000 1.178 57 Y CA 0.150 58.247 58.100 -0.004 0.000 1.226 57 Y CB 0.579 39.035 38.460 -0.005 0.000 1.144 57 Y HN 0.160 nan 8.280 nan 0.000 0.528 58 G N 0.312 109.139 108.800 0.045 0.000 2.141 58 G HA2 -0.309 3.651 3.960 0.001 0.000 0.231 58 G HA3 -0.309 3.651 3.960 0.001 0.000 0.231 58 G C 1.175 176.055 174.900 -0.034 0.000 0.984 58 G CA 0.382 45.482 45.100 -0.001 0.000 0.660 58 G HN 0.508 nan 8.290 nan 0.000 0.525 59 I N -0.019 120.500 120.570 -0.085 0.000 2.248 59 I HA -0.048 4.122 4.170 0.001 0.000 0.248 59 I C 2.420 178.454 176.117 -0.139 0.000 1.107 59 I CA 2.596 63.811 61.300 -0.142 0.000 1.373 59 I CB 0.032 37.880 38.000 -0.255 0.000 1.055 59 I HN 0.464 nan 8.210 nan 0.000 0.418 60 A N -0.638 122.096 122.820 -0.143 0.000 2.419 60 A HA 0.443 4.763 4.320 0.001 0.000 0.233 60 A C 0.998 178.567 177.584 -0.025 0.000 1.217 60 A CA 0.379 52.375 52.037 -0.068 0.000 0.944 60 A CB -0.213 18.762 19.000 -0.041 0.000 1.025 60 A HN 0.413 nan 8.150 nan 0.000 0.524 71 K N 1.770 122.167 120.400 -0.004 0.000 2.185 71 K HA 0.614 4.935 4.320 0.001 0.000 0.269 71 K C 0.086 176.687 176.600 0.002 0.000 0.987 71 K CA -0.776 55.510 56.287 -0.001 0.000 0.865 71 K CB 1.435 33.934 32.500 -0.002 0.000 1.090 71 K HN 0.112 nan 8.250 nan 0.000 0.450 72 K N 2.637 123.039 120.400 0.004 0.000 2.440 72 K HA -0.042 4.278 4.320 0.001 0.000 0.270 72 K C 1.244 177.848 176.600 0.007 0.000 0.980 72 K CA 0.324 56.616 56.287 0.008 0.000 0.953 72 K CB 0.320 32.827 32.500 0.011 0.000 0.925 72 K HN 0.568 nan 8.250 nan 0.000 0.497 73 L N 1.524 122.751 121.223 0.007 0.000 2.012 73 L HA -0.273 4.068 4.340 0.001 0.000 0.210 73 L C 1.582 178.456 176.870 0.006 0.000 1.073 73 L CA 1.740 56.579 54.840 -0.002 0.000 0.748 73 L CB -0.464 41.590 42.059 -0.008 0.000 0.891 73 L HN 0.817 nan 8.230 nan 0.000 0.431 74 D N -0.741 119.670 120.400 0.018 0.000 2.219 74 D HA -0.140 4.501 4.640 0.001 0.000 0.205 74 D C 1.996 178.316 176.300 0.034 0.000 0.970 74 D CA 0.943 54.962 54.000 0.032 0.000 0.851 74 D CB -0.696 40.125 40.800 0.035 0.000 0.943 74 D HN 0.190 nan 8.370 nan 0.000 0.488 75 V N 0.337 120.264 119.914 0.023 0.000 2.379 75 V HA -0.145 3.975 4.120 0.001 0.000 0.245 75 V C 2.482 178.591 176.094 0.025 0.000 1.044 75 V CA 1.033 63.348 62.300 0.024 0.000 1.036 75 V CB -0.541 31.291 31.823 0.015 0.000 0.664 75 V HN 0.146 nan 8.190 nan 0.000 0.453 76 L N 0.063 121.294 121.223 0.014 0.000 2.072 76 L HA -0.076 4.264 4.340 0.001 0.000 0.205 76 L C 2.559 179.433 176.870 0.006 0.000 1.079 76 L CA 1.929 56.772 54.840 0.004 0.000 0.752 76 L CB -0.607 41.447 42.059 -0.008 0.000 0.906 76 L HN 0.246 nan 8.230 nan 0.000 0.436 77 S N -0.041 115.665 115.700 0.010 0.000 2.374 77 S HA -0.249 4.221 4.470 0.001 0.000 0.227 77 S C 1.830 176.461 174.600 0.051 0.000 1.037 77 S CA 1.776 59.989 58.200 0.021 0.000 1.024 77 S CB -0.641 62.584 63.200 0.042 0.000 0.861 77 S HN 0.597 nan 8.310 nan 0.000 0.456 78 N N 1.144 119.896 118.700 0.087 0.000 2.171 78 N HA -0.085 4.655 4.740 0.001 0.000 0.184 78 N C 1.031 176.605 175.510 0.106 0.000 1.021 78 N CA 1.292 54.436 53.050 0.156 0.000 0.854 78 N CB -0.235 38.336 38.487 0.140 0.000 0.994 78 N HN 0.159 nan 8.380 nan 0.000 0.426 79 D N -0.154 120.279 120.400 0.055 0.000 2.219 79 D HA -0.071 4.569 4.640 0.001 0.000 0.205 79 D C 1.868 178.171 176.300 0.005 0.000 0.970 79 D CA 0.497 54.517 54.000 0.033 0.000 0.851 79 D CB -0.099 40.713 40.800 0.019 0.000 0.943 79 D HN 0.325 nan 8.370 nan 0.000 0.488 80 L N -0.004 121.211 121.223 -0.013 0.000 1.988 80 L HA -0.131 4.209 4.340 0.001 0.000 0.207 80 L C 2.458 179.275 176.870 -0.089 0.000 1.071 80 L CA 0.713 55.528 54.840 -0.042 0.000 0.744 80 L CB -0.490 41.544 42.059 -0.042 0.000 0.893 80 L HN -0.048 nan 8.230 nan 0.000 0.433 81 V N -0.673 119.147 119.914 -0.155 0.000 2.287 81 V HA -0.331 3.789 4.120 0.001 0.000 0.248 81 V C 2.635 178.575 176.094 -0.256 0.000 1.053 81 V CA 1.564 63.654 62.300 -0.350 0.000 1.027 81 V CB -0.534 30.821 31.823 -0.781 0.000 0.646 81 V HN 0.359 nan 8.190 nan 0.000 0.447 82 M N 0.303 119.860 119.600 -0.072 0.000 2.082 82 M HA -0.209 4.271 4.480 0.001 0.000 0.258 82 M C 2.145 178.446 176.300 0.001 0.000 1.071 82 M CA 2.119 57.449 55.300 0.050 0.000 1.103 82 M CB -1.802 30.868 32.600 0.116 0.000 1.307 82 M HN 0.469 nan 8.290 nan 0.000 0.409 83 N N -0.304 118.390 118.700 -0.010 0.000 2.120 83 N HA -0.107 4.633 4.740 0.001 0.000 0.188 83 N C 1.522 177.021 175.510 -0.018 0.000 1.024 83 N CA 1.374 54.419 53.050 -0.009 0.000 0.852 83 N CB 0.007 38.491 38.487 -0.005 0.000 1.003 83 N HN 0.105 nan 8.380 nan 0.000 0.424 84 M N 0.093 119.665 119.600 -0.047 0.000 2.132 84 M HA -0.038 4.442 4.480 0.001 0.000 0.263 84 M C 2.025 178.297 176.300 -0.047 0.000 1.065 84 M CA 1.015 56.286 55.300 -0.048 0.000 1.122 84 M CB -1.137 31.416 32.600 -0.080 0.000 1.365 84 M HN 0.227 nan 8.290 nan 0.000 0.411 85 L N -0.397 120.778 121.223 -0.081 0.000 1.994 85 L HA -0.263 4.077 4.340 0.001 0.000 0.208 85 L C 2.508 179.375 176.870 -0.006 0.000 1.071 85 L CA 1.365 56.173 54.840 -0.054 0.000 0.745 85 L CB -0.614 41.400 42.059 -0.074 0.000 0.892 85 L HN 0.277 nan 8.230 nan 0.000 0.431 86 K N 0.165 120.559 120.400 -0.010 0.000 2.000 86 K HA -0.217 4.103 4.320 0.001 0.000 0.218 86 K C 2.075 178.648 176.600 -0.046 0.000 1.053 86 K CA 2.179 58.445 56.287 -0.035 0.000 0.946 86 K CB -0.373 32.105 32.500 -0.036 0.000 0.723 86 K HN 0.351 nan 8.250 nan 0.000 0.446 87 S N 0.384 116.101 115.700 0.028 0.000 2.603 87 S HA -0.072 4.398 4.470 0.001 0.000 0.229 87 S C 1.725 176.540 174.600 0.360 0.000 0.972 87 S CA 1.039 59.340 58.200 0.168 0.000 0.935 87 S CB -0.266 63.024 63.200 0.150 0.000 0.769 87 S HN 0.321 nan 8.310 nan 0.000 0.536 88 S N 0.664 116.497 115.700 0.221 0.000 2.481 88 S HA 0.045 4.515 4.470 0.001 0.000 0.231 88 S C 0.695 175.537 174.600 0.404 0.000 0.996 88 S CA 0.194 58.529 58.200 0.226 0.000 0.942 88 S CB -1.142 62.112 63.200 0.091 0.000 0.768 88 S HN 0.506 nan 8.310 nan 0.000 0.520 89 F N -0.315 119.646 119.950 0.018 0.000 3.006 89 F HA -0.271 4.256 4.527 0.001 0.000 0.289 89 F C 1.357 177.187 175.800 0.050 0.000 0.772 89 F CA 0.136 58.152 58.000 0.028 0.000 1.162 89 F CB -1.844 37.167 39.000 0.020 0.000 1.382 89 F HN 0.433 nan 8.300 nan 0.000 0.406 90 A N -1.180 121.756 122.820 0.193 0.000 2.431 90 A HA 0.477 4.797 4.320 0.001 0.000 0.239 90 A C 1.042 178.760 177.584 0.224 0.000 1.230 90 A CA 0.904 53.069 52.037 0.213 0.000 0.928 90 A CB 0.163 19.278 19.000 0.192 0.000 1.006 90 A HN 0.447 nan 8.150 nan 0.000 0.520 91 T N -4.067 110.567 114.554 0.134 0.000 2.907 91 T HA 0.453 4.803 4.350 0.001 0.000 0.292 91 T C 0.544 175.282 174.700 0.062 0.000 1.043 91 T CA -0.049 62.127 62.100 0.127 0.000 1.003 91 T CB 1.387 70.325 68.868 0.117 0.000 1.084 91 T HN 0.623 nan 8.240 nan 0.000 0.483 92 C N 0.633 119.973 119.300 0.066 0.000 3.095 92 C HA 0.656 5.116 4.460 0.001 0.000 0.472 92 C C 0.100 175.113 174.990 0.039 0.000 1.348 92 C CA -0.338 58.698 59.018 0.031 0.000 2.206 92 C CB -0.606 27.144 27.740 0.018 0.000 3.088 92 C HN 0.678 nan 8.230 nan 0.000 0.599 93 V N 2.171 122.125 119.914 0.067 0.000 2.638 93 V HA 0.572 4.692 4.120 0.001 0.000 0.306 93 V C -0.926 175.231 176.094 0.105 0.000 1.052 93 V CA -0.193 62.148 62.300 0.067 0.000 0.885 93 V CB 1.838 33.690 31.823 0.049 0.000 0.999 93 V HN 0.394 nan 8.190 nan 0.000 0.424 94 L N 4.950 126.233 121.223 0.099 0.000 2.372 94 L HA 0.656 4.996 4.340 0.001 0.000 0.274 94 L C -0.892 176.005 176.870 0.044 0.000 0.988 94 L CA -0.702 54.223 54.840 0.142 0.000 0.833 94 L CB 2.122 44.304 42.059 0.205 0.000 1.236 94 L HN 0.372 nan 8.230 nan 0.000 0.410 95 V N 1.956 121.862 119.914 -0.014 0.000 2.417 95 V HA 0.522 4.643 4.120 0.001 0.000 0.291 95 V C -0.006 175.778 176.094 -0.517 0.000 1.024 95 V CA -0.369 61.843 62.300 -0.147 0.000 0.861 95 V CB 1.680 33.486 31.823 -0.028 0.000 0.985 95 V HN 0.779 nan 8.190 nan 0.000 0.436 96 S N 2.863 118.188 115.700 -0.625 0.000 2.532 96 S HA 0.318 4.789 4.470 0.001 0.000 0.299 96 S C 0.786 174.979 174.600 -0.678 0.000 1.105 96 S CA -0.531 57.070 58.200 -0.999 0.000 1.018 96 S CB 1.838 64.478 63.200 -0.933 0.000 1.021 96 S HN 0.842 nan 8.310 nan 0.000 0.483 97 E N 2.292 121.880 120.200 -1.020 0.000 2.253 97 E HA -0.204 4.147 4.350 0.001 0.000 0.202 97 E C 0.682 177.112 176.600 -0.282 0.000 1.014 97 E CA 1.472 57.442 56.400 -0.718 0.000 0.823 97 E CB 0.129 29.519 29.700 -0.517 0.000 0.736 97 E HN 0.745 nan 8.360 nan 0.000 0.478 98 E N 0.280 120.339 120.200 -0.234 0.000 2.385 98 E HA 0.006 4.356 4.350 0.001 0.000 0.194 98 E C -0.044 176.494 176.600 -0.103 0.000 1.013 98 E CA 0.252 56.576 56.400 -0.127 0.000 0.866 98 E CB 0.213 29.875 29.700 -0.064 0.000 0.832 98 E HN 0.163 nan 8.360 nan 0.000 0.500 99 D N 0.854 121.198 120.400 -0.093 0.000 2.303 99 D HA 0.050 4.691 4.640 0.001 0.000 0.236 99 D C 0.978 177.301 176.300 0.037 0.000 1.068 99 D CA -0.196 53.785 54.000 -0.032 0.000 0.830 99 D CB 2.085 42.874 40.800 -0.018 0.000 1.109 99 D HN -0.200 nan 8.370 nan 0.000 0.496 100 K N 2.163 122.537 120.400 -0.044 0.000 2.032 100 K HA -0.117 4.203 4.320 0.001 0.000 0.209 100 K C 0.340 176.860 176.600 -0.133 0.000 1.048 100 K CA 1.556 57.768 56.287 -0.125 0.000 0.927 100 K CB 0.020 32.356 32.500 -0.274 0.000 0.712 100 K HN 0.461 nan 8.250 nan 0.000 0.441 101 H N -0.484 118.655 119.070 0.115 0.000 2.499 101 H HA 0.464 5.020 4.556 0.001 0.000 0.340 101 H C -0.565 174.781 175.328 0.030 0.000 1.148 101 H CA -0.545 55.543 56.048 0.066 0.000 1.215 101 H CB 1.394 31.178 29.762 0.037 0.000 1.529 101 H HN 0.311 nan 8.280 nan 0.000 0.510 102 A N 2.679 125.572 122.820 0.122 0.000 2.561 102 A HA 0.082 4.403 4.320 0.001 0.000 0.234 102 A C 0.196 177.818 177.584 0.064 0.000 1.055 102 A CA -0.006 52.061 52.037 0.049 0.000 0.756 102 A CB -0.436 18.579 19.000 0.024 0.000 0.986 102 A HN 0.488 nan 8.150 nan 0.000 0.505 103 I N 2.874 123.473 120.570 0.048 0.000 2.342 103 I HA 0.187 4.358 4.170 0.001 0.000 0.291 103 I C -0.197 175.944 176.117 0.040 0.000 1.010 103 I CA -0.021 61.309 61.300 0.050 0.000 1.308 103 I CB 1.225 39.260 38.000 0.058 0.000 1.400 103 I HN 0.361 nan 8.210 nan 0.000 0.488 104 I N 7.971 128.557 120.570 0.026 0.000 2.307 104 I HA 0.211 4.382 4.170 0.001 0.000 0.289 104 I C 0.108 176.226 176.117 0.002 0.000 1.021 104 I CA -0.710 60.598 61.300 0.013 0.000 1.224 104 I CB 0.756 38.758 38.000 0.003 0.000 1.376 104 I HN 0.076 nan 8.210 nan 0.000 0.470 105 V N 6.721 126.634 119.914 -0.002 0.000 2.599 105 V HA -0.051 4.069 4.120 0.001 0.000 0.300 105 V C 1.077 177.143 176.094 -0.046 0.000 1.034 105 V CA -0.526 61.758 62.300 -0.027 0.000 1.115 105 V CB -0.046 31.754 31.823 -0.038 0.000 0.934 105 V HN 0.907 nan 8.190 nan 0.000 0.485 106 E N 6.496 126.662 120.200 -0.058 0.000 2.534 106 E HA -0.067 4.283 4.350 0.001 0.000 0.264 106 E C -1.949 174.603 176.600 -0.080 0.000 0.981 106 E CA -0.829 55.535 56.400 -0.061 0.000 0.948 106 E CB 0.198 29.862 29.700 -0.060 0.000 0.934 106 E HN 0.407 nan 8.360 nan 0.000 0.459 107 P HA -0.219 nan 4.420 nan 0.000 0.216 107 P C 0.523 177.789 177.300 -0.057 0.000 1.153 107 P CA 1.441 64.514 63.100 -0.045 0.000 0.858 107 P CB 0.122 31.808 31.700 -0.024 0.000 0.789 108 E N -0.798 119.365 120.200 -0.063 0.000 2.515 108 E HA -0.095 4.256 4.350 0.001 0.000 0.201 108 E C 0.917 177.406 176.600 -0.184 0.000 1.071 108 E CA 0.653 57.025 56.400 -0.047 0.000 0.880 108 E CB -0.179 29.519 29.700 -0.003 0.000 0.828 108 E HN 0.366 nan 8.360 nan 0.000 0.540 109 K N 0.047 120.240 120.400 -0.345 0.000 2.501 109 K HA 0.186 4.506 4.320 0.001 0.000 0.204 109 K C 0.054 176.396 176.600 -0.431 0.000 1.067 109 K CA -0.195 55.615 56.287 -0.796 0.000 1.060 109 K CB 0.990 33.054 32.500 -0.727 0.000 0.873 109 K HN -0.142 nan 8.250 nan 0.000 0.540 110 R N 0.507 120.901 120.500 -0.177 0.000 2.441 110 R HA 0.319 4.659 4.340 0.001 0.000 0.284 110 R C 0.301 176.603 176.300 0.004 0.000 1.070 110 R CA -0.092 55.966 56.100 -0.069 0.000 1.047 110 R CB 1.262 31.539 30.300 -0.039 0.000 1.016 110 R HN 0.131 nan 8.270 nan 0.000 0.477 111 G N 0.253 109.071 108.800 0.030 0.000 3.105 111 G HA2 0.196 4.156 3.960 0.001 0.000 0.277 111 G HA3 0.196 4.156 3.960 0.001 0.000 0.277 111 G C -0.307 174.600 174.900 0.012 0.000 1.375 111 G CA -0.686 44.450 45.100 0.060 0.000 0.962 111 G HN 0.611 nan 8.290 nan 0.000 0.541 112 K N -1.177 119.186 120.400 -0.063 0.000 2.404 112 K HA 0.230 4.550 4.320 0.001 0.000 0.194 112 K C -0.744 175.661 176.600 -0.325 0.000 1.023 112 K CA 0.124 56.275 56.287 -0.228 0.000 1.094 112 K CB 0.044 32.349 32.500 -0.326 0.000 0.841 112 K HN 0.321 nan 8.250 nan 0.000 0.523 113 Y N 0.571 120.902 120.300 0.051 0.000 2.487 113 Y HA 0.416 4.967 4.550 0.001 0.000 0.337 113 Y C -0.177 175.773 175.900 0.083 0.000 1.076 113 Y CA -1.226 56.915 58.100 0.068 0.000 1.115 113 Y CB 2.053 40.548 38.460 0.058 0.000 1.235 113 Y HN -0.304 nan 8.280 nan 0.000 0.468 114 V N 3.245 123.353 119.914 0.324 0.000 2.540 114 V HA 0.628 4.748 4.120 0.001 0.000 0.302 114 V C -0.927 175.349 176.094 0.303 0.000 1.035 114 V CA -0.878 61.575 62.300 0.255 0.000 0.873 114 V CB 1.713 33.662 31.823 0.210 0.000 0.992 114 V HN 0.505 nan 8.190 nan 0.000 0.428 115 V N 3.076 123.152 119.914 0.270 0.000 2.638 115 V HA 0.466 4.587 4.120 0.001 0.000 0.306 115 V C -0.462 175.836 176.094 0.340 0.000 1.052 115 V CA -0.484 61.994 62.300 0.297 0.000 0.885 115 V CB 1.960 33.937 31.823 0.257 0.000 0.999 115 V HN 0.995 nan 8.190 nan 0.000 0.424 116 C N 5.739 125.251 119.300 0.353 0.000 2.351 116 C HA 0.914 5.374 4.460 0.001 0.000 0.326 116 C C -0.362 174.864 174.990 0.393 0.000 1.272 116 C CA -0.896 58.300 59.018 0.296 0.000 1.650 116 C CB -0.055 27.877 27.740 0.320 0.000 2.257 116 C HN 0.843 nan 8.230 nan 0.000 0.505 117 F N 0.044 120.096 119.950 0.170 0.000 2.631 117 F HA 0.656 5.183 4.527 0.001 0.000 0.308 117 F C -1.047 174.756 175.800 0.005 0.000 1.097 117 F CA -1.048 57.047 58.000 0.158 0.000 0.952 117 F CB 0.993 40.080 39.000 0.145 0.000 1.307 117 F HN 0.356 nan 8.300 nan 0.000 0.450 118 D N 3.913 124.461 120.400 0.246 0.000 2.329 118 D HA 0.383 5.024 4.640 0.001 0.000 0.232 118 D C -1.898 174.596 176.300 0.323 0.000 1.088 118 D CA -2.622 51.460 54.000 0.137 0.000 0.835 118 D CB 2.255 43.170 40.800 0.191 0.000 1.078 118 D HN 0.304 nan 8.370 nan 0.000 0.495 119 P HA -0.012 nan 4.420 nan 0.000 0.217 119 P C 0.413 177.858 177.300 0.242 0.000 1.154 119 P CA 0.246 63.544 63.100 0.330 0.000 0.841 119 P CB 0.874 32.762 31.700 0.312 0.000 0.788 120 L N 0.457 121.794 121.223 0.190 0.000 2.480 120 L HA 0.400 4.740 4.340 0.001 0.000 0.253 120 L C -1.105 175.852 176.870 0.145 0.000 1.324 120 L CA -1.011 53.937 54.840 0.180 0.000 0.916 120 L CB 0.323 42.453 42.059 0.119 0.000 1.160 120 L HN -0.286 nan 8.230 nan 0.000 0.503 121 D N 2.269 122.761 120.400 0.153 0.000 2.371 121 D HA 0.499 5.139 4.640 0.001 0.000 0.256 121 D C 1.253 177.610 176.300 0.095 0.000 1.193 121 D CA 1.496 55.566 54.000 0.117 0.000 0.881 121 D CB 0.820 41.685 40.800 0.108 0.000 1.143 121 D HN 0.753 nan 8.370 nan 0.000 0.473 122 G N 2.534 111.385 108.800 0.085 0.000 2.176 122 G HA2 -0.309 3.652 3.960 0.001 0.000 0.232 122 G HA3 -0.309 3.652 3.960 0.001 0.000 0.232 122 G C 1.140 176.080 174.900 0.068 0.000 0.986 122 G CA 0.565 45.707 45.100 0.070 0.000 0.643 122 G HN 0.789 nan 8.290 nan 0.000 0.522 123 S N 0.813 116.556 115.700 0.072 0.000 2.474 123 S HA -0.028 4.443 4.470 0.001 0.000 0.235 123 S C 2.618 177.248 174.600 0.051 0.000 0.997 123 S CA 1.758 59.994 58.200 0.060 0.000 0.949 123 S CB -0.412 62.823 63.200 0.058 0.000 0.766 123 S HN 1.794 nan 8.310 nan 0.000 0.517 124 S N 3.291 119.024 115.700 0.055 0.000 2.372 124 S HA -0.179 4.291 4.470 0.001 0.000 0.227 124 S C 1.398 176.027 174.600 0.050 0.000 1.044 124 S CA 1.357 59.588 58.200 0.053 0.000 1.050 124 S CB -0.925 62.313 63.200 0.063 0.000 0.901 124 S HN 0.644 nan 8.310 nan 0.000 0.447 125 N N 0.794 119.524 118.700 0.051 0.000 2.327 125 N HA 0.303 5.043 4.740 0.001 0.000 0.231 125 N C 0.748 176.280 175.510 0.038 0.000 1.130 125 N CA 0.019 53.095 53.050 0.044 0.000 0.845 125 N CB 0.189 38.701 38.487 0.042 0.000 1.073 125 N HN 0.459 nan 8.380 nan 0.000 0.496 126 I N 0.667 121.261 120.570 0.039 0.000 2.830 126 I HA -0.175 3.996 4.170 0.001 0.000 0.263 126 I C 1.291 177.427 176.117 0.031 0.000 1.230 126 I CA 0.988 62.309 61.300 0.036 0.000 1.480 126 I CB 0.208 38.229 38.000 0.035 0.000 1.095 126 I HN 0.018 nan 8.210 nan 0.000 0.455 127 D N 0.231 120.650 120.400 0.032 0.000 2.178 127 D HA -0.178 4.463 4.640 0.001 0.000 0.201 127 D C 1.991 178.306 176.300 0.025 0.000 0.980 127 D CA 1.594 55.612 54.000 0.030 0.000 0.842 127 D CB -0.227 40.592 40.800 0.032 0.000 0.948 127 D HN 0.567 nan 8.370 nan 0.000 0.472 128 C N -0.081 119.233 119.300 0.024 0.000 2.625 128 C HA 0.424 4.885 4.460 0.001 0.000 0.285 128 C C 1.507 176.507 174.990 0.016 0.000 1.279 128 C CA -0.595 58.434 59.018 0.019 0.000 1.698 128 C CB -1.497 26.254 27.740 0.018 0.000 1.821 128 C HN 0.349 nan 8.230 nan 0.000 0.600 129 L N -0.741 120.494 121.223 0.019 0.000 4.179 129 L HA -0.176 4.164 4.340 0.001 0.000 0.418 129 L C 0.801 177.685 176.870 0.023 0.000 1.168 129 L CA 0.319 55.171 54.840 0.020 0.000 0.972 129 L CB -2.335 39.732 42.059 0.014 0.000 2.005 129 L HN 0.508 nan 8.230 nan 0.000 0.935 130 V N 0.847 120.774 119.914 0.021 0.000 3.061 130 V HA 0.017 4.138 4.120 0.001 0.000 0.306 130 V C 1.373 177.486 176.094 0.031 0.000 1.118 130 V CA 0.750 63.059 62.300 0.016 0.000 1.231 130 V CB 1.477 33.304 31.823 0.006 0.000 0.956 130 V HN 0.392 nan 8.190 nan 0.000 0.499 131 S N 4.382 120.096 115.700 0.024 0.000 2.558 131 S HA 0.299 4.770 4.470 0.001 0.000 0.293 131 S C -0.222 174.414 174.600 0.061 0.000 1.292 131 S CA 0.154 58.379 58.200 0.043 0.000 1.063 131 S CB 0.552 63.758 63.200 0.010 0.000 0.831 131 S HN 1.116 nan 8.310 nan 0.000 0.499 132 V N -0.077 119.917 119.914 0.133 0.000 3.158 132 V HA 1.097 5.218 4.120 0.001 0.000 0.311 132 V C 0.177 176.412 176.094 0.235 0.000 1.181 132 V CA -0.729 61.681 62.300 0.184 0.000 1.054 132 V CB 1.798 33.746 31.823 0.208 0.000 1.085 132 V HN 0.989 nan 8.190 nan 0.000 0.446 133 G N -0.644 108.294 108.800 0.231 0.000 2.720 133 G HA2 0.608 4.569 3.960 0.001 0.000 0.295 133 G HA3 0.608 4.569 3.960 0.001 0.000 0.295 133 G C -1.216 173.811 174.900 0.213 0.000 1.437 133 G CA -0.467 44.677 45.100 0.073 0.000 0.886 133 G HN 0.837 nan 8.290 nan 0.000 0.509 134 T N 1.412 116.072 114.554 0.175 0.000 2.786 134 T HA 0.570 4.920 4.350 0.001 0.000 0.283 134 T C 0.030 174.910 174.700 0.301 0.000 0.992 134 T CA -0.073 62.190 62.100 0.273 0.000 0.954 134 T CB 0.758 69.804 68.868 0.296 0.000 0.934 134 T HN 0.398 nan 8.240 nan 0.000 0.440 135 I N 4.385 125.138 120.570 0.305 0.000 2.460 135 I HA 0.719 4.889 4.170 0.001 0.000 0.298 135 I C -0.569 175.782 176.117 0.390 0.000 0.989 135 I CA -1.160 60.301 61.300 0.269 0.000 1.173 135 I CB 1.350 39.449 38.000 0.165 0.000 1.338 135 I HN 0.623 nan 8.210 nan 0.000 0.456 136 F N 2.104 122.159 119.950 0.175 0.000 2.631 136 F HA 0.935 5.463 4.527 0.000 0.000 0.308 136 F C -0.409 175.446 175.800 0.092 0.000 1.097 136 F CA -0.870 57.230 58.000 0.167 0.000 0.952 136 F CB 1.610 40.668 39.000 0.097 0.000 1.307 136 F HN 0.460 nan 8.300 nan 0.000 0.450 137 G N 1.968 110.893 108.800 0.207 0.000 2.662 137 G HA2 0.696 4.657 3.960 0.001 0.000 0.302 137 G HA3 0.696 4.657 3.960 0.001 0.000 0.302 137 G C -1.967 172.914 174.900 -0.032 0.000 1.389 137 G CA -0.984 44.092 45.100 -0.040 0.000 0.998 137 G HN 0.785 nan 8.290 nan 0.000 0.502 138 I N 1.284 121.700 120.570 -0.256 0.000 2.436 138 I HA 0.422 4.593 4.170 0.001 0.000 0.289 138 I C -1.130 174.779 176.117 -0.346 0.000 1.010 138 I CA -0.775 60.429 61.300 -0.159 0.000 1.098 138 I CB 1.852 39.786 38.000 -0.110 0.000 1.266 138 I HN 0.380 nan 8.210 nan 0.000 0.434 139 Y N 3.880 124.255 120.300 0.124 0.000 2.524 139 Y HA 0.594 5.144 4.550 0.001 0.000 0.344 139 Y C 0.104 176.159 175.900 0.259 0.000 1.012 139 Y CA -0.895 57.285 58.100 0.132 0.000 1.068 139 Y CB 1.701 40.203 38.460 0.071 0.000 1.249 139 Y HN 0.443 nan 8.280 nan 0.000 0.468 140 R N 1.959 122.665 120.500 0.344 0.000 2.349 140 R HA 0.289 4.630 4.340 0.001 0.000 0.299 140 R C -0.515 175.828 176.300 0.072 0.000 1.027 140 R CA -0.807 55.355 56.100 0.105 0.000 0.958 140 R CB 0.677 30.971 30.300 -0.010 0.000 1.047 140 R HN 0.674 nan 8.270 nan 0.000 0.468 141 K N 3.007 123.405 120.400 -0.002 0.000 2.489 141 K HA -0.065 4.256 4.320 0.001 0.000 0.278 141 K C 0.239 176.826 176.600 -0.021 0.000 1.000 141 K CA 0.199 56.481 56.287 -0.009 0.000 1.012 141 K CB 0.689 33.171 32.500 -0.029 0.000 0.903 141 K HN 0.447 nan 8.250 nan 0.000 0.485 142 K N 1.381 121.774 120.400 -0.013 0.000 2.168 142 K HA 0.009 4.329 4.320 0.001 0.000 0.201 142 K C 0.862 177.452 176.600 -0.016 0.000 1.049 142 K CA 0.783 57.064 56.287 -0.011 0.000 0.974 142 K CB -0.105 32.390 32.500 -0.008 0.000 0.792 142 K HN 0.786 nan 8.250 nan 0.000 0.463 143 S N 0.135 115.823 115.700 -0.019 0.000 2.694 143 S HA 0.229 4.699 4.470 0.001 0.000 0.278 143 S C 0.819 175.407 174.600 -0.020 0.000 1.152 143 S CA -0.234 57.956 58.200 -0.018 0.000 1.010 143 S CB 1.280 64.470 63.200 -0.017 0.000 1.104 143 S HN 0.215 nan 8.310 nan 0.000 0.547 144 T N -2.293 112.250 114.554 -0.017 0.000 3.228 144 T HA 0.328 4.678 4.350 0.001 0.000 0.278 144 T C -0.491 174.200 174.700 -0.015 0.000 1.014 144 T CA -0.599 61.491 62.100 -0.017 0.000 0.904 144 T CB -0.428 68.431 68.868 -0.016 0.000 1.110 144 T HN 0.454 nan 8.240 nan 0.000 0.541 145 D N 2.229 122.620 120.400 -0.015 0.000 2.383 145 D HA 0.233 4.874 4.640 0.001 0.000 0.248 145 D C 0.408 176.699 176.300 -0.013 0.000 1.170 145 D CA -0.351 53.641 54.000 -0.013 0.000 0.977 145 D CB 0.774 41.566 40.800 -0.014 0.000 1.120 145 D HN 0.373 nan 8.370 nan 0.000 0.481 146 E N 1.616 121.808 120.200 -0.013 0.000 2.558 146 E HA 0.029 4.379 4.350 0.001 0.000 0.255 146 E C -2.174 174.418 176.600 -0.013 0.000 0.968 146 E CA -0.920 55.472 56.400 -0.013 0.000 0.939 146 E CB 0.285 29.977 29.700 -0.013 0.000 0.921 146 E HN 0.063 nan 8.360 nan 0.000 0.477 147 P HA 0.065 nan 4.420 nan 0.000 0.271 147 P C -1.043 176.252 177.300 -0.009 0.000 1.216 147 P CA -0.181 62.914 63.100 -0.009 0.000 0.776 147 P CB 1.127 32.824 31.700 -0.005 0.000 0.881 148 S N -0.345 115.349 115.700 -0.009 0.000 2.672 148 S HA 0.178 4.649 4.470 0.001 0.000 0.271 148 S C 1.005 175.600 174.600 -0.009 0.000 1.171 148 S CA -0.711 57.483 58.200 -0.010 0.000 0.817 148 S CB 1.172 64.362 63.200 -0.017 0.000 1.150 148 S HN 0.417 nan 8.310 nan 0.000 0.478 149 E N 0.763 120.959 120.200 -0.007 0.000 2.253 149 E HA -0.221 4.129 4.350 0.001 0.000 0.202 149 E C 1.499 178.084 176.600 -0.026 0.000 1.014 149 E CA 1.699 58.095 56.400 -0.007 0.000 0.823 149 E CB -0.211 29.494 29.700 0.008 0.000 0.736 149 E HN 0.579 nan 8.360 nan 0.000 0.478 150 K N 0.123 120.506 120.400 -0.028 0.000 2.155 150 K HA -0.111 4.209 4.320 0.001 0.000 0.203 150 K C 1.647 178.211 176.600 -0.059 0.000 1.052 150 K CA 1.206 57.468 56.287 -0.042 0.000 0.948 150 K CB 0.058 32.538 32.500 -0.034 0.000 0.728 150 K HN 0.208 nan 8.250 nan 0.000 0.448 151 D N 1.005 121.377 120.400 -0.047 0.000 2.265 151 D HA -0.156 4.484 4.640 0.001 0.000 0.208 151 D C 1.616 177.858 176.300 -0.097 0.000 0.977 151 D CA 1.016 54.983 54.000 -0.055 0.000 0.871 151 D CB 0.072 40.859 40.800 -0.021 0.000 0.925 151 D HN 0.227 nan 8.370 nan 0.000 0.485 152 A N 0.475 123.243 122.820 -0.087 0.000 2.119 152 A HA 0.018 4.338 4.320 0.001 0.000 0.216 152 A C 1.782 179.237 177.584 -0.215 0.000 1.152 152 A CA 0.129 52.093 52.037 -0.122 0.000 0.708 152 A CB -0.275 18.696 19.000 -0.047 0.000 0.805 152 A HN 0.171 nan 8.150 nan 0.000 0.460 153 L N 1.059 122.178 121.223 -0.175 0.000 2.955 153 L HA 0.109 4.450 4.340 0.001 0.000 0.238 153 L C 0.007 176.753 176.870 -0.206 0.000 1.359 153 L CA -0.194 54.547 54.840 -0.166 0.000 1.214 153 L CB -0.503 41.494 42.059 -0.102 0.000 1.600 153 L HN 0.462 nan 8.230 nan 0.000 0.442 154 Q N 1.489 121.068 119.800 -0.367 0.000 2.227 154 Q HA 0.391 4.731 4.340 0.001 0.000 0.245 154 Q C -2.161 173.672 176.000 -0.280 0.000 0.926 154 Q CA -1.997 53.587 55.803 -0.364 0.000 0.895 154 Q CB 1.287 29.683 28.738 -0.571 0.000 1.230 154 Q HN 0.048 nan 8.270 nan 0.000 0.450 155 P HA -0.012 nan 4.420 nan 0.000 0.274 155 P C 0.253 177.644 177.300 0.152 0.000 1.237 155 P CA -0.006 63.100 63.100 0.011 0.000 0.793 155 P CB 0.673 32.389 31.700 0.026 0.000 0.977 156 G N 2.236 111.145 108.800 0.181 0.000 2.479 156 G HA2 -0.238 3.723 3.960 0.001 0.000 0.220 156 G HA3 -0.238 3.723 3.960 0.001 0.000 0.220 156 G C 1.489 176.505 174.900 0.194 0.000 1.115 156 G CA 0.155 45.391 45.100 0.228 0.000 0.757 156 G HN 0.408 nan 8.290 nan 0.000 0.560 157 R N 0.429 121.030 120.500 0.169 0.000 2.200 157 R HA -0.039 4.301 4.340 0.001 0.000 0.234 157 R C 1.446 177.843 176.300 0.162 0.000 1.127 157 R CA 0.807 57.002 56.100 0.158 0.000 0.989 157 R CB -0.404 29.963 30.300 0.112 0.000 0.869 157 R HN 0.285 nan 8.270 nan 0.000 0.459 158 N N 0.277 119.101 118.700 0.206 0.000 2.398 158 N HA 0.058 4.798 4.740 0.001 0.000 0.188 158 N C 0.170 175.776 175.510 0.160 0.000 1.122 158 N CA 0.084 53.273 53.050 0.231 0.000 0.866 158 N CB 0.102 38.755 38.487 0.278 0.000 0.970 158 N HN 0.097 nan 8.380 nan 0.000 0.462 159 L N 0.599 121.749 121.223 -0.121 0.000 2.540 159 L HA -0.028 4.313 4.340 0.001 0.000 0.276 159 L C 1.455 178.055 176.870 -0.450 0.000 1.212 159 L CA -0.245 54.178 54.840 -0.694 0.000 0.893 159 L CB 0.868 42.194 42.059 -1.221 0.000 1.138 159 L HN -0.070 nan 8.230 nan 0.000 0.491 160 V N 3.027 122.737 119.914 -0.339 0.000 2.446 160 V HA 0.132 4.252 4.120 0.001 0.000 0.244 160 V C 0.743 176.771 176.094 -0.109 0.000 1.039 160 V CA 1.350 63.590 62.300 -0.099 0.000 1.045 160 V CB -0.090 31.748 31.823 0.024 0.000 0.681 160 V HN 0.869 nan 8.190 nan 0.000 0.459 161 A N -1.119 121.544 122.820 -0.260 0.000 2.555 161 A HA 0.865 5.186 4.320 0.001 0.000 0.297 161 A C -0.888 176.582 177.584 -0.189 0.000 1.060 161 A CA 0.219 52.208 52.037 -0.080 0.000 0.710 161 A CB 1.387 20.397 19.000 0.016 0.000 1.282 161 A HN 0.703 nan 8.150 nan 0.000 0.399 162 A N 0.403 123.179 122.820 -0.074 0.000 2.593 162 A HA 1.063 5.383 4.320 0.001 0.000 0.290 162 A C 0.079 177.404 177.584 -0.432 0.000 1.126 162 A CA 0.047 51.902 52.037 -0.304 0.000 0.695 162 A CB 1.234 20.075 19.000 -0.265 0.000 1.290 162 A HN 2.757 nan 8.150 nan 0.000 0.414 163 G N -1.348 106.835 108.800 -1.029 0.000 2.392 163 G HA2 0.665 4.625 3.960 0.001 0.000 0.260 163 G HA3 0.665 4.625 3.960 0.001 0.000 0.260 163 G C -1.471 173.035 174.900 -0.657 0.000 1.226 163 G CA 0.511 45.164 45.100 -0.746 0.000 0.913 163 G HN 2.319 nan 8.290 nan 0.000 0.483 164 Y N -2.510 117.640 120.300 -0.249 0.000 2.662 164 Y HA 0.807 5.358 4.550 0.001 0.000 0.334 164 Y C -0.481 175.422 175.900 0.006 0.000 1.185 164 Y CA -1.225 56.855 58.100 -0.032 0.000 1.074 164 Y CB 0.990 39.390 38.460 -0.100 0.000 1.330 164 Y HN 1.501 nan 8.280 nan 0.000 0.458 165 A N 2.482 125.390 122.820 0.147 0.000 2.318 165 A HA 0.725 5.045 4.320 0.001 0.000 0.324 165 A C -1.873 175.516 177.584 -0.324 0.000 1.170 165 A CA -0.697 51.258 52.037 -0.136 0.000 0.810 165 A CB 1.218 20.103 19.000 -0.191 0.000 1.198 165 A HN 0.911 nan 8.150 nan 0.000 0.484 166 L N 2.886 123.925 121.223 -0.307 0.000 2.287 166 L HA 0.614 4.954 4.340 0.001 0.000 0.287 166 L C -1.534 175.092 176.870 -0.406 0.000 1.022 166 L CA -0.360 54.283 54.840 -0.327 0.000 0.814 166 L CB 0.688 42.656 42.059 -0.153 0.000 1.217 166 L HN 0.569 nan 8.230 nan 0.000 0.420 167 Y N 5.380 125.716 120.300 0.059 0.000 2.802 167 Y HA 0.630 5.180 4.550 0.001 0.000 0.330 167 Y C 0.928 176.846 175.900 0.029 0.000 1.193 167 Y CA -0.193 57.936 58.100 0.047 0.000 1.427 167 Y CB 0.290 38.778 38.460 0.047 0.000 1.357 167 Y HN 0.722 nan 8.280 nan 0.000 0.501 168 G N 0.401 109.264 108.800 0.105 0.000 3.134 168 G HA2 0.178 4.138 3.960 0.001 0.000 0.158 168 G HA3 0.178 4.138 3.960 0.001 0.000 0.158 168 G C 1.086 176.028 174.900 0.070 0.000 1.334 168 G CA -0.007 45.135 45.100 0.070 0.000 1.001 168 G HN 0.411 nan 8.290 nan 0.000 0.600 169 S N -0.598 115.135 115.700 0.055 0.000 2.382 169 S HA 0.295 4.765 4.470 0.001 0.000 0.228 169 S C 1.112 175.742 174.600 0.049 0.000 1.027 169 S CA 1.428 59.656 58.200 0.047 0.000 0.991 169 S CB -0.366 62.860 63.200 0.044 0.000 0.823 169 S HN 1.256 nan 8.310 nan 0.000 0.469 170 A N 0.245 123.097 122.820 0.054 0.000 2.443 170 A HA 0.741 5.062 4.320 0.001 0.000 0.278 170 A C -0.424 177.203 177.584 0.072 0.000 1.252 170 A CA -0.711 51.359 52.037 0.055 0.000 0.816 170 A CB 0.856 19.882 19.000 0.044 0.000 1.369 170 A HN 0.229 nan 8.150 nan 0.000 0.446 171 T N 1.254 115.860 114.554 0.088 0.000 2.829 171 T HA 0.589 4.939 4.350 0.001 0.000 0.282 171 T C -0.407 174.371 174.700 0.131 0.000 0.990 171 T CA 0.055 62.231 62.100 0.127 0.000 1.028 171 T CB 0.644 69.644 68.868 0.220 0.000 0.951 171 T HN 0.621 nan 8.240 nan 0.000 0.460 172 M N 4.061 123.705 119.600 0.073 0.000 2.386 172 M HA 0.630 5.111 4.480 0.001 0.000 0.293 172 M C -2.075 174.213 176.300 -0.019 0.000 1.120 172 M CA -0.989 54.346 55.300 0.059 0.000 0.909 172 M CB 1.873 34.420 32.600 -0.088 0.000 1.661 172 M HN 0.561 nan 8.290 nan 0.000 0.452 173 L N 5.656 126.871 121.223 -0.012 0.000 2.280 173 L HA 0.623 4.963 4.340 0.001 0.000 0.287 173 L C -1.445 175.334 176.870 -0.152 0.000 1.023 173 L CA -0.640 54.076 54.840 -0.207 0.000 0.819 173 L CB 1.550 43.260 42.059 -0.582 0.000 1.212 173 L HN 0.587 nan 8.230 nan 0.000 0.420 174 V N 6.176 125.844 119.914 -0.410 0.000 2.406 174 V HA 0.291 4.412 4.120 0.001 0.000 0.272 174 V C -0.211 175.723 176.094 -0.268 0.000 1.043 174 V CA -0.419 61.615 62.300 -0.442 0.000 0.915 174 V CB 1.312 32.597 31.823 -0.896 0.000 0.988 174 V HN 0.526 nan 8.190 nan 0.000 0.466 175 L N 5.834 127.028 121.223 -0.048 0.000 2.319 175 L HA 0.852 5.193 4.340 0.001 0.000 0.281 175 L C 0.111 177.008 176.870 0.045 0.000 1.005 175 L CA -0.285 54.589 54.840 0.056 0.000 0.828 175 L CB 1.235 43.389 42.059 0.158 0.000 1.227 175 L HN 0.684 nan 8.230 nan 0.000 0.415 176 A N 6.559 129.406 122.820 0.045 0.000 2.304 176 A HA 0.902 5.222 4.320 0.001 0.000 0.323 176 A C -0.509 177.203 177.584 0.215 0.000 1.195 176 A CA -0.492 51.582 52.037 0.062 0.000 0.826 176 A CB 0.804 19.784 19.000 -0.033 0.000 1.184 176 A HN 0.822 nan 8.150 nan 0.000 0.496 177 M N 0.481 120.175 119.600 0.156 0.000 3.163 177 M HA 0.285 4.766 4.480 0.001 0.000 0.287 177 M C -0.051 176.309 176.300 0.100 0.000 1.323 177 M CA -0.643 54.785 55.300 0.214 0.000 0.760 177 M CB 0.976 33.688 32.600 0.186 0.000 1.770 177 M HN 0.664 nan 8.290 nan 0.000 0.431 178 D N 0.617 121.087 120.400 0.118 0.000 2.104 178 D HA -0.147 4.493 4.640 0.001 0.000 0.194 178 D C 1.870 178.194 176.300 0.040 0.000 0.994 178 D CA 1.907 55.945 54.000 0.063 0.000 0.830 178 D CB -0.154 40.691 40.800 0.074 0.000 0.959 178 D HN 0.700 nan 8.370 nan 0.000 0.452 179 C N -1.118 118.221 119.300 0.064 0.000 2.409 179 C HA 0.400 4.860 4.460 0.001 0.000 0.284 179 C C 1.439 176.469 174.990 0.066 0.000 1.354 179 C CA 0.279 59.338 59.018 0.069 0.000 1.787 179 C CB -1.302 26.494 27.740 0.094 0.000 1.900 179 C HN 0.411 nan 8.230 nan 0.000 0.520 180 G N -0.742 108.088 108.800 0.050 0.000 2.250 180 G HA2 0.266 4.227 3.960 0.001 0.000 0.252 180 G HA3 0.266 4.227 3.960 0.001 0.000 0.252 180 G C -1.212 173.685 174.900 -0.005 0.000 1.325 180 G CA -0.133 44.967 45.100 0.001 0.000 1.091 180 G HN 0.725 nan 8.290 nan 0.000 0.476 181 V N 1.236 121.125 119.914 -0.043 0.000 2.417 181 V HA 0.689 4.809 4.120 0.001 0.000 0.291 181 V C -0.256 175.759 176.094 -0.132 0.000 1.024 181 V CA -0.684 61.570 62.300 -0.077 0.000 0.861 181 V CB 1.366 33.135 31.823 -0.091 0.000 0.985 181 V HN 0.693 nan 8.190 nan 0.000 0.436 182 N N 2.472 121.056 118.700 -0.193 0.000 2.310 182 N HA 0.598 5.338 4.740 0.001 0.000 0.292 182 N C -1.356 173.785 175.510 -0.615 0.000 1.049 182 N CA -0.420 52.358 53.050 -0.453 0.000 0.849 182 N CB 1.860 39.981 38.487 -0.610 0.000 1.532 182 N HN 0.609 nan 8.380 nan 0.000 0.479 183 C N 2.064 120.889 119.300 -0.791 0.000 2.322 183 C HA 0.580 5.040 4.460 0.001 0.000 0.324 183 C C -0.965 173.541 174.990 -0.807 0.000 1.284 183 C CA -0.766 57.911 59.018 -0.569 0.000 1.606 183 C CB -1.098 26.479 27.740 -0.271 0.000 2.251 183 C HN 0.619 nan 8.230 nan 0.000 0.502 184 F N 2.894 122.772 119.950 -0.119 0.000 2.477 184 F HA 0.519 5.046 4.527 0.001 0.000 0.335 184 F C 0.173 176.058 175.800 0.141 0.000 1.130 184 F CA -0.773 57.222 58.000 -0.009 0.000 0.948 184 F CB 1.174 40.152 39.000 -0.036 0.000 1.154 184 F HN 0.379 nan 8.300 nan 0.000 0.439 185 M N 3.993 123.750 119.600 0.262 0.000 2.185 185 M HA 0.377 4.858 4.480 0.001 0.000 0.357 185 M C -0.924 175.489 176.300 0.188 0.000 1.260 185 M CA -0.747 54.672 55.300 0.199 0.000 1.124 185 M CB 0.702 33.354 32.600 0.086 0.000 1.600 185 M HN 0.530 nan 8.290 nan 0.000 0.467 186 L N 5.378 126.651 121.223 0.085 0.000 2.433 186 L HA 0.224 4.565 4.340 0.001 0.000 0.275 186 L C -0.666 176.114 176.870 -0.149 0.000 1.128 186 L CA 0.575 55.243 54.840 -0.287 0.000 0.875 186 L CB -0.002 41.862 42.059 -0.326 0.000 1.171 186 L HN 0.602 nan 8.230 nan 0.000 0.463 187 D N 7.733 128.035 120.400 -0.165 0.000 2.428 187 D HA 0.259 4.900 4.640 0.001 0.000 0.221 187 D C -1.699 174.532 176.300 -0.115 0.000 1.123 187 D CA -2.074 51.869 54.000 -0.095 0.000 0.869 187 D CB 1.492 42.256 40.800 -0.060 0.000 1.032 187 D HN 0.386 nan 8.370 nan 0.000 0.506 188 P HA -0.182 nan 4.420 nan 0.000 0.218 188 P C 1.141 178.403 177.300 -0.062 0.000 1.146 188 P CA 0.829 63.882 63.100 -0.078 0.000 0.813 188 P CB 0.250 31.920 31.700 -0.049 0.000 0.778 189 A N 0.641 123.432 122.820 -0.049 0.000 1.917 189 A HA -0.162 4.159 4.320 0.001 0.000 0.219 189 A C 2.154 179.712 177.584 -0.042 0.000 1.182 189 A CA 2.236 54.250 52.037 -0.038 0.000 0.633 189 A CB -1.287 17.696 19.000 -0.028 0.000 0.819 189 A HN 0.440 nan 8.150 nan 0.000 0.448 190 I N -6.207 114.331 120.570 -0.054 0.000 4.327 190 I HA 0.513 4.683 4.170 0.001 0.000 0.331 190 I C 1.012 177.087 176.117 -0.071 0.000 1.348 190 I CA 0.421 61.690 61.300 -0.051 0.000 1.152 190 I CB 0.183 38.160 38.000 -0.038 0.000 1.151 190 I HN 0.409 nan 8.210 nan 0.000 0.410 191 G N 2.192 110.928 108.800 -0.107 0.000 2.298 191 G HA2 -0.194 3.767 3.960 0.001 0.000 0.287 191 G HA3 -0.194 3.767 3.960 0.001 0.000 0.287 191 G C -0.411 174.386 174.900 -0.171 0.000 1.075 191 G CA 0.171 45.182 45.100 -0.150 0.000 0.960 191 G HN 0.531 nan 8.290 nan 0.000 0.502 192 E N -1.119 118.963 120.200 -0.197 0.000 2.293 192 E HA 0.549 4.899 4.350 0.001 0.000 0.270 192 E C -0.541 175.932 176.600 -0.212 0.000 0.879 192 E CA -0.874 55.440 56.400 -0.145 0.000 0.756 192 E CB 1.208 30.885 29.700 -0.038 0.000 1.208 192 E HN 0.075 nan 8.360 nan 0.000 0.428 193 F N 2.213 122.160 119.950 -0.004 0.000 2.424 193 F HA 0.262 4.789 4.527 0.001 0.000 0.356 193 F C 0.603 176.468 175.800 0.108 0.000 1.110 193 F CA -0.392 57.630 58.000 0.036 0.000 1.161 193 F CB 0.588 39.565 39.000 -0.039 0.000 1.115 193 F HN 0.152 nan 8.300 nan 0.000 0.507 194 I N 5.372 126.131 120.570 0.316 0.000 2.330 194 I HA 0.133 4.304 4.170 0.001 0.000 0.289 194 I C -0.275 175.994 176.117 0.252 0.000 1.001 194 I CA -0.983 60.457 61.300 0.235 0.000 1.193 194 I CB 1.229 39.294 38.000 0.108 0.000 1.345 194 I HN 0.353 nan 8.210 nan 0.000 0.461 195 L N 9.097 130.482 121.223 0.270 0.000 2.698 195 L HA 0.012 4.352 4.340 0.001 0.000 0.272 195 L C 0.911 177.699 176.870 -0.137 0.000 1.154 195 L CA 0.696 55.496 54.840 -0.067 0.000 0.964 195 L CB 0.282 42.347 42.059 0.010 0.000 1.272 195 L HN 0.535 nan 8.230 nan 0.000 0.483 196 V N -0.085 119.695 119.914 -0.224 0.000 3.635 196 V HA 0.449 4.569 4.120 0.001 0.000 0.266 196 V C 0.189 176.182 176.094 -0.169 0.000 1.316 196 V CA 0.075 62.294 62.300 -0.135 0.000 1.060 196 V CB 0.097 31.877 31.823 -0.073 0.000 0.820 196 V HN 0.706 nan 8.190 nan 0.000 0.447 197 D N 1.315 121.551 120.400 -0.274 0.000 2.763 197 D HA 0.396 5.036 4.640 0.001 0.000 0.235 197 D C -1.102 175.017 176.300 -0.302 0.000 1.334 197 D CA -0.291 53.569 54.000 -0.234 0.000 0.950 197 D CB 2.449 43.136 40.800 -0.189 0.000 1.433 197 D HN 0.340 nan 8.370 nan 0.000 0.580 198 K N 1.099 121.375 120.400 -0.207 0.000 2.138 198 K HA 0.216 4.536 4.320 0.001 0.000 0.263 198 K C -0.300 176.228 176.600 -0.119 0.000 0.965 198 K CA -0.697 55.483 56.287 -0.179 0.000 0.868 198 K CB 1.430 33.873 32.500 -0.096 0.000 1.083 198 K HN 0.251 nan 8.250 nan 0.000 0.443 199 D N 1.310 121.651 120.400 -0.097 0.000 2.697 199 D HA -0.150 4.491 4.640 0.001 0.000 0.235 199 D C -0.878 175.382 176.300 -0.068 0.000 1.167 199 D CA 0.387 54.356 54.000 -0.052 0.000 0.656 199 D CB -0.674 40.115 40.800 -0.018 0.000 1.025 199 D HN 0.162 nan 8.370 nan 0.000 0.419 200 V N 2.086 121.945 119.914 -0.092 0.000 2.521 200 V HA 0.103 4.223 4.120 0.001 0.000 0.286 200 V C 0.945 176.999 176.094 -0.067 0.000 1.034 200 V CA 0.212 62.459 62.300 -0.088 0.000 1.045 200 V CB 1.322 33.083 31.823 -0.104 0.000 0.974 200 V HN 0.065 nan 8.190 nan 0.000 0.480 201 K N 4.441 124.805 120.400 -0.060 0.000 2.203 201 K HA 0.558 4.878 4.320 0.001 0.000 0.251 201 K C -0.372 176.200 176.600 -0.047 0.000 0.944 201 K CA -0.819 55.439 56.287 -0.048 0.000 0.829 201 K CB 2.750 35.227 32.500 -0.039 0.000 1.125 201 K HN 0.558 nan 8.250 nan 0.000 0.430 202 I N 1.622 122.172 120.570 -0.034 0.000 2.662 202 I HA 0.036 4.207 4.170 0.001 0.000 0.291 202 I C 0.364 176.470 176.117 -0.019 0.000 1.046 202 I CA -0.260 61.025 61.300 -0.025 0.000 1.361 202 I CB 0.694 38.689 38.000 -0.008 0.000 1.429 202 I HN 0.295 nan 8.210 nan 0.000 0.558 203 K N 5.648 126.037 120.400 -0.017 0.000 2.448 203 K HA -0.038 4.282 4.320 0.001 0.000 0.278 203 K C 0.851 177.458 176.600 0.012 0.000 1.009 203 K CA 0.051 56.332 56.287 -0.010 0.000 0.995 203 K CB 0.573 33.065 32.500 -0.013 0.000 0.917 203 K HN 0.510 nan 8.250 nan 0.000 0.481 204 K N 1.957 122.365 120.400 0.013 0.000 2.160 204 K HA -0.188 4.132 4.320 0.001 0.000 0.206 204 K C 0.151 176.781 176.600 0.051 0.000 1.047 204 K CA 1.631 57.935 56.287 0.028 0.000 0.930 204 K CB 0.164 32.678 32.500 0.024 0.000 0.720 204 K HN 0.373 nan 8.250 nan 0.000 0.450 205 K N -0.794 119.634 120.400 0.048 0.000 2.565 205 K HA 0.254 4.575 4.320 0.001 0.000 0.251 205 K C -0.900 175.723 176.600 0.038 0.000 0.956 205 K CA -0.555 55.777 56.287 0.076 0.000 0.809 205 K CB 1.829 34.385 32.500 0.092 0.000 1.267 205 K HN 0.129 nan 8.250 nan 0.000 0.438 206 G N 1.739 110.569 108.800 0.049 0.000 2.557 206 G HA2 0.360 4.320 3.960 0.001 0.000 0.302 206 G HA3 0.360 4.320 3.960 0.001 0.000 0.302 206 G C -0.379 174.346 174.900 -0.292 0.000 1.311 206 G CA -0.463 44.616 45.100 -0.036 0.000 1.030 206 G HN 0.595 nan 8.290 nan 0.000 0.509 207 K N -1.012 119.144 120.400 -0.408 0.000 2.564 207 K HA 0.362 4.683 4.320 0.001 0.000 0.201 207 K C -0.557 175.729 176.600 -0.524 0.000 1.086 207 K CA 0.061 55.839 56.287 -0.847 0.000 1.062 207 K CB 0.635 32.882 32.500 -0.421 0.000 0.849 207 K HN 0.277 nan 8.250 nan 0.000 0.529 208 I N 1.353 121.829 120.570 -0.157 0.000 2.533 208 I HA 0.298 4.469 4.170 0.001 0.000 0.290 208 I C -1.066 175.209 176.117 0.264 0.000 1.056 208 I CA -1.356 59.968 61.300 0.041 0.000 1.057 208 I CB 1.542 39.508 38.000 -0.057 0.000 1.240 208 I HN -0.012 nan 8.210 nan 0.000 0.423 209 Y N 3.339 123.776 120.300 0.230 0.000 2.446 209 Y HA 0.809 5.359 4.550 0.000 0.000 0.345 209 Y C -0.582 175.399 175.900 0.135 0.000 0.984 209 Y CA -1.187 57.036 58.100 0.205 0.000 1.058 209 Y CB 1.869 40.445 38.460 0.193 0.000 1.220 209 Y HN 0.406 nan 8.280 nan 0.000 0.455 210 S N 5.807 121.631 115.700 0.206 0.000 2.779 210 S HA 0.805 5.275 4.470 0.001 0.000 0.293 210 S C -1.364 173.267 174.600 0.051 0.000 1.150 210 S CA -0.609 57.695 58.200 0.174 0.000 1.057 210 S CB 0.006 63.425 63.200 0.365 0.000 1.021 210 S HN 1.087 nan 8.310 nan 0.000 0.485 211 L N 2.360 123.520 121.223 -0.106 0.000 2.794 211 L HA 0.662 5.002 4.340 0.001 0.000 0.261 211 L C -1.271 175.031 176.870 -0.947 0.000 0.989 211 L CA -1.097 53.413 54.840 -0.551 0.000 0.900 211 L CB 1.503 43.327 42.059 -0.391 0.000 1.473 211 L HN 0.477 nan 8.230 nan 0.000 0.414 212 N N 1.488 119.409 118.700 -1.298 0.000 2.549 212 N HA 0.094 4.835 4.740 0.001 0.000 0.267 212 N C 0.485 175.737 175.510 -0.429 0.000 1.182 212 N CA 0.256 52.672 53.050 -1.058 0.000 1.019 212 N CB 0.306 38.163 38.487 -1.051 0.000 1.380 212 N HN 0.781 nan 8.380 nan 0.000 0.505 213 E N 1.284 121.355 120.200 -0.215 0.000 2.463 213 E HA -0.096 4.255 4.350 0.001 0.000 0.201 213 E C 1.380 177.854 176.600 -0.210 0.000 1.045 213 E CA 0.383 56.774 56.400 -0.015 0.000 0.872 213 E CB 0.096 29.828 29.700 0.052 0.000 0.797 213 E HN 0.702 nan 8.360 nan 0.000 0.538 214 G N 0.312 108.931 108.800 -0.301 0.000 2.498 214 G HA2 -0.208 3.752 3.960 0.001 0.000 0.219 214 G HA3 -0.208 3.752 3.960 0.001 0.000 0.219 214 G C 0.640 175.522 174.900 -0.030 0.000 1.119 214 G CA 0.448 45.404 45.100 -0.240 0.000 0.766 214 G HN 0.224 nan 8.290 nan 0.000 0.552 215 Y N -0.056 120.095 120.300 -0.250 0.000 2.751 215 Y HA 0.573 5.123 4.550 0.001 0.000 0.289 215 Y C 1.925 177.393 175.900 -0.720 0.000 1.110 215 Y CA -1.355 56.585 58.100 -0.266 0.000 1.251 215 Y CB -0.335 38.099 38.460 -0.044 0.000 1.178 215 Y HN 0.169 nan 8.280 nan 0.000 0.540 216 A N 0.673 122.912 122.820 -0.969 0.000 2.070 216 A HA -0.210 4.111 4.320 0.001 0.000 0.220 216 A C 2.285 179.507 177.584 -0.603 0.000 1.159 216 A CA 1.690 52.818 52.037 -1.516 0.000 0.656 216 A CB -0.323 18.174 19.000 -0.837 0.000 0.800 216 A HN 0.506 nan 8.150 nan 0.000 0.453 217 K N -0.786 119.434 120.400 -0.300 0.000 2.504 217 K HA -0.059 4.261 4.320 0.001 0.000 0.195 217 K C -0.063 176.497 176.600 -0.068 0.000 1.036 217 K CA 1.474 57.682 56.287 -0.131 0.000 0.984 217 K CB 0.064 32.514 32.500 -0.083 0.000 0.788 217 K HN 0.327 nan 8.250 nan 0.000 0.488 218 D N -0.010 120.356 120.400 -0.056 0.000 2.500 218 D HA 0.060 4.701 4.640 0.001 0.000 0.217 218 D C -0.506 175.920 176.300 0.209 0.000 1.159 218 D CA -0.278 53.755 54.000 0.056 0.000 0.828 218 D CB 0.165 40.990 40.800 0.042 0.000 1.039 218 D HN 0.030 nan 8.370 nan 0.000 0.512 219 F N 2.862 122.840 119.950 0.047 0.000 2.602 219 F HA -0.027 4.500 4.527 0.001 0.000 0.385 219 F C 1.460 177.275 175.800 0.026 0.000 1.063 219 F CA -0.803 57.222 58.000 0.041 0.000 1.233 219 F CB -0.127 38.892 39.000 0.031 0.000 1.067 219 F HN -0.112 nan 8.300 nan 0.000 0.564 220 D N 6.551 127.070 120.400 0.200 0.000 2.581 220 D HA -0.076 4.565 4.640 0.001 0.000 0.238 220 D C -1.667 174.643 176.300 0.017 0.000 1.145 220 D CA -0.834 53.217 54.000 0.084 0.000 0.866 220 D CB 1.200 42.045 40.800 0.075 0.000 1.151 220 D HN 0.216 nan 8.370 nan 0.000 0.500 221 P HA -0.201 nan 4.420 nan 0.000 0.219 221 P C 0.734 177.795 177.300 -0.398 0.000 1.145 221 P CA 1.549 64.591 63.100 -0.096 0.000 0.813 221 P CB 0.191 31.893 31.700 0.003 0.000 0.771 222 A N -1.162 121.321 122.820 -0.561 0.000 1.874 222 A HA -0.091 4.229 4.320 0.001 0.000 0.214 222 A C 2.247 179.716 177.584 -0.192 0.000 1.189 222 A CA 1.322 52.982 52.037 -0.630 0.000 0.615 222 A CB -1.423 17.238 19.000 -0.565 0.000 0.830 222 A HN -0.006 nan 8.150 nan 0.000 0.443 223 V N 0.144 120.039 119.914 -0.032 0.000 2.219 223 V HA -0.322 3.799 4.120 0.001 0.000 0.248 223 V C 2.666 178.755 176.094 -0.008 0.000 1.053 223 V CA 2.698 65.000 62.300 0.003 0.000 1.009 223 V CB -1.691 29.970 31.823 -0.270 0.000 0.636 223 V HN 0.591 nan 8.190 nan 0.000 0.445 224 T N -0.602 113.993 114.554 0.068 0.000 2.668 224 T HA -0.380 3.971 4.350 0.001 0.000 0.265 224 T C 1.841 176.596 174.700 0.092 0.000 1.041 224 T CA 2.423 64.633 62.100 0.184 0.000 1.160 224 T CB -0.357 68.612 68.868 0.169 0.000 0.857 224 T HN 0.728 nan 8.240 nan 0.000 0.455 225 E N -0.795 119.422 120.200 0.029 0.000 2.051 225 E HA -0.113 4.237 4.350 0.001 0.000 0.189 225 E C 2.081 178.705 176.600 0.040 0.000 0.979 225 E CA 0.558 56.982 56.400 0.040 0.000 0.803 225 E CB -0.237 29.500 29.700 0.062 0.000 0.761 225 E HN 0.634 nan 8.360 nan 0.000 0.451 226 Y N 1.369 121.630 120.300 -0.066 0.000 2.097 226 Y HA -0.273 4.277 4.550 0.000 0.000 0.282 226 Y C 2.020 177.835 175.900 -0.142 0.000 1.152 226 Y CA 1.790 59.854 58.100 -0.061 0.000 1.136 226 Y CB -0.163 38.344 38.460 0.077 0.000 0.975 226 Y HN 0.116 nan 8.280 nan 0.000 0.498 227 I N 0.445 120.965 120.570 -0.084 0.000 2.208 227 I HA -0.331 3.839 4.170 0.001 0.000 0.245 227 I C 2.303 178.263 176.117 -0.260 0.000 1.097 227 I CA 1.448 62.572 61.300 -0.294 0.000 1.363 227 I CB -1.599 36.335 38.000 -0.111 0.000 1.051 227 I HN 0.392 nan 8.210 nan 0.000 0.413 228 Q N 0.581 120.347 119.800 -0.057 0.000 2.135 228 Q HA -0.168 4.172 4.340 0.001 0.000 0.204 228 Q C 2.314 178.342 176.000 0.046 0.000 0.981 228 Q CA 1.257 57.117 55.803 0.095 0.000 0.856 228 Q CB -0.319 28.483 28.738 0.106 0.000 0.902 228 Q HN 0.565 nan 8.270 nan 0.000 0.425 229 R N 0.205 120.620 120.500 -0.143 0.000 2.235 229 R HA -0.020 4.321 4.340 0.001 0.000 0.213 229 R C 1.878 177.977 176.300 -0.335 0.000 1.059 229 R CA 0.540 56.521 56.100 -0.197 0.000 0.997 229 R CB 0.170 30.325 30.300 -0.241 0.000 0.884 229 R HN 0.068 nan 8.270 nan 0.000 0.462 230 K N 0.583 120.682 120.400 -0.501 0.000 2.242 230 K HA 0.040 4.361 4.320 0.001 0.000 0.200 230 K C 1.648 178.070 176.600 -0.298 0.000 1.050 230 K CA 0.728 56.663 56.287 -0.588 0.000 0.981 230 K CB 0.270 32.237 32.500 -0.889 0.000 0.795 230 K HN 0.138 nan 8.250 nan 0.000 0.477 231 K N 0.067 120.280 120.400 -0.311 0.000 2.067 231 K HA 0.057 4.378 4.320 0.001 0.000 0.203 231 K C 0.125 176.341 176.600 -0.641 0.000 1.048 231 K CA 0.811 56.831 56.287 -0.444 0.000 0.954 231 K CB 0.126 32.275 32.500 -0.585 0.000 0.737 231 K HN -0.032 nan 8.250 nan 0.000 0.444 232 F N 1.856 121.767 119.950 -0.065 0.000 2.359 232 F HA 0.312 4.839 4.527 0.000 0.000 0.370 232 F C -2.539 173.220 175.800 -0.068 0.000 1.077 232 F CA -3.088 54.885 58.000 -0.045 0.000 1.136 232 F CB 0.964 39.942 39.000 -0.037 0.000 1.387 232 F HN -0.234 nan 8.300 nan 0.000 0.468 233 P HA 0.125 nan 4.420 nan 0.000 0.276 233 P C -1.808 175.519 177.300 0.046 0.000 1.253 233 P CA -1.284 61.826 63.100 0.017 0.000 0.766 233 P CB 0.754 32.461 31.700 0.013 0.000 0.845 234 P HA -0.185 nan 4.420 nan 0.000 0.215 234 P C 0.846 178.158 177.300 0.021 0.000 1.157 234 P CA 1.592 64.706 63.100 0.024 0.000 0.863 234 P CB -0.090 31.614 31.700 0.006 0.000 0.787 235 D N -0.759 119.651 120.400 0.017 0.000 2.371 235 D HA -0.123 4.517 4.640 0.001 0.000 0.234 235 D C -0.324 175.991 176.300 0.026 0.000 1.049 235 D CA -0.060 53.952 54.000 0.019 0.000 0.907 235 D CB -1.590 39.222 40.800 0.019 0.000 0.891 235 D HN 0.098 nan 8.370 nan 0.000 0.531 236 N N -0.373 118.346 118.700 0.032 0.000 2.753 236 N HA -0.170 4.571 4.740 0.001 0.000 0.252 236 N C -0.649 174.883 175.510 0.037 0.000 1.071 236 N CA 0.850 53.921 53.050 0.036 0.000 0.690 236 N CB -1.336 37.170 38.487 0.031 0.000 0.906 236 N HN 0.508 nan 8.380 nan 0.000 0.552 237 S N -1.384 114.342 115.700 0.044 0.000 2.748 237 S HA 0.850 5.320 4.470 0.001 0.000 0.299 237 S C 0.411 175.047 174.600 0.059 0.000 1.119 237 S CA -0.536 57.696 58.200 0.054 0.000 0.997 237 S CB 1.525 64.769 63.200 0.073 0.000 1.223 237 S HN 0.503 nan 8.310 nan 0.000 0.541 238 A N 1.562 124.424 122.820 0.069 0.000 2.450 238 A HA 0.591 4.912 4.320 0.001 0.000 0.255 238 A C -2.539 175.117 177.584 0.120 0.000 1.096 238 A CA -1.256 50.822 52.037 0.067 0.000 0.778 238 A CB -1.043 17.983 19.000 0.045 0.000 1.031 238 A HN 0.618 nan 8.150 nan 0.000 0.494 239 P HA 0.218 nan 4.420 nan 0.000 0.276 239 P C -0.751 176.687 177.300 0.230 0.000 1.230 239 P CA -0.013 63.160 63.100 0.121 0.000 0.776 239 P CB 0.179 31.882 31.700 0.005 0.000 0.888 240 Y N 1.266 121.592 120.300 0.043 0.000 2.683 240 Y HA 0.275 4.825 4.550 0.001 0.000 0.340 240 Y C 1.761 177.725 175.900 0.106 0.000 1.245 240 Y CA 0.349 58.517 58.100 0.113 0.000 1.485 240 Y CB -0.319 38.287 38.460 0.243 0.000 1.328 240 Y HN 0.394 nan 8.280 nan 0.000 0.603 241 G N 0.772 109.638 108.800 0.109 0.000 2.476 241 G HA2 0.542 4.503 3.960 0.001 0.000 0.269 241 G HA3 0.542 4.503 3.960 0.001 0.000 0.269 241 G C -1.012 173.761 174.900 -0.213 0.000 1.195 241 G CA -0.354 44.730 45.100 -0.028 0.000 0.843 241 G HN 0.828 nan 8.290 nan 0.000 0.545 242 A N 2.128 124.729 122.820 -0.365 0.000 2.317 242 A HA 0.852 5.172 4.320 0.001 0.000 0.327 242 A C 0.005 177.397 177.584 -0.320 0.000 1.178 242 A CA -0.737 50.892 52.037 -0.680 0.000 0.817 242 A CB 1.101 19.634 19.000 -0.779 0.000 1.189 242 A HN 0.528 nan 8.150 nan 0.000 0.489 243 R N 0.699 121.050 120.500 -0.247 0.000 2.628 243 R HA 0.498 4.838 4.340 0.001 0.000 0.288 243 R C -2.185 174.139 176.300 0.040 0.000 0.980 243 R CA -0.478 55.559 56.100 -0.103 0.000 0.891 243 R CB 1.656 31.883 30.300 -0.122 0.000 1.188 243 R HN 0.778 nan 8.270 nan 0.000 0.450 244 Y N 1.496 121.745 120.300 -0.085 0.000 2.298 244 Y HA 0.187 4.737 4.550 0.001 0.000 0.322 244 Y C -0.009 175.877 175.900 -0.024 0.000 1.138 244 Y CA -0.422 57.658 58.100 -0.035 0.000 1.127 244 Y CB 1.318 39.744 38.460 -0.056 0.000 1.178 244 Y HN 0.308 nan 8.280 nan 0.000 0.428 245 V N 3.905 123.562 119.914 -0.428 0.000 2.685 245 V HA 0.166 4.287 4.120 0.001 0.000 0.244 245 V C 1.607 177.454 176.094 -0.410 0.000 1.054 245 V CA 1.641 63.760 62.300 -0.302 0.000 1.076 245 V CB -0.111 31.588 31.823 -0.207 0.000 0.725 245 V HN 1.269 nan 8.190 nan 0.000 0.467 246 G N 0.225 108.514 108.800 -0.852 0.000 2.175 246 G HA2 -0.243 3.718 3.960 0.001 0.000 0.244 246 G HA3 -0.243 3.718 3.960 0.001 0.000 0.244 246 G C 0.425 175.206 174.900 -0.198 0.000 0.982 246 G CA 0.397 45.171 45.100 -0.544 0.000 0.641 246 G HN 0.593 nan 8.290 nan 0.000 0.527 247 S N -0.086 115.492 115.700 -0.203 0.000 2.456 247 S HA 0.670 5.140 4.470 0.001 0.000 0.316 247 S C 1.308 175.824 174.600 -0.139 0.000 1.089 247 S CA 0.162 58.303 58.200 -0.099 0.000 1.101 247 S CB 1.069 64.228 63.200 -0.069 0.000 0.995 247 S HN 0.330 nan 8.310 nan 0.000 0.468 248 M N 4.927 124.472 119.600 -0.092 0.000 2.156 248 M HA -0.022 4.459 4.480 0.001 0.000 0.264 248 M C 1.324 177.423 176.300 -0.335 0.000 1.067 248 M CA 1.709 56.898 55.300 -0.184 0.000 1.131 248 M CB -0.291 32.277 32.600 -0.053 0.000 1.368 248 M HN 0.649 nan 8.290 nan 0.000 0.416 249 V N 1.022 120.773 119.914 -0.270 0.000 2.392 249 V HA -0.275 3.846 4.120 0.001 0.000 0.249 249 V C 2.647 178.519 176.094 -0.371 0.000 1.059 249 V CA 1.959 64.009 62.300 -0.416 0.000 1.051 249 V CB -1.441 30.216 31.823 -0.277 0.000 0.658 249 V HN 0.614 nan 8.190 nan 0.000 0.455 250 A N -0.359 122.329 122.820 -0.220 0.000 1.854 250 A HA -0.202 4.118 4.320 0.001 0.000 0.214 250 A C 2.081 179.575 177.584 -0.149 0.000 1.192 250 A CA 1.689 53.649 52.037 -0.129 0.000 0.611 250 A CB -0.638 18.304 19.000 -0.096 0.000 0.832 250 A HN 0.512 nan 8.150 nan 0.000 0.442 251 D N -0.195 120.065 120.400 -0.235 0.000 2.149 251 D HA -0.112 4.529 4.640 0.001 0.000 0.198 251 D C 2.026 178.128 176.300 -0.330 0.000 0.990 251 D CA 1.521 55.375 54.000 -0.244 0.000 0.839 251 D CB -0.163 40.505 40.800 -0.219 0.000 0.948 251 D HN 0.221 nan 8.370 nan 0.000 0.460 252 V N 0.443 120.063 119.914 -0.490 0.000 2.453 252 V HA -0.196 3.924 4.120 0.001 0.000 0.247 252 V C 2.259 178.233 176.094 -0.200 0.000 1.048 252 V CA 1.356 63.382 62.300 -0.456 0.000 1.049 252 V CB -0.443 31.040 31.823 -0.565 0.000 0.672 252 V HN 0.191 nan 8.190 nan 0.000 0.457 253 H N 0.816 119.735 119.070 -0.251 0.000 2.353 253 H HA -0.145 4.411 4.556 0.001 0.000 0.300 253 H C 2.443 177.790 175.328 0.031 0.000 1.090 253 H CA 2.182 58.219 56.048 -0.018 0.000 1.327 253 H CB -0.134 29.660 29.762 0.054 0.000 1.383 253 H HN 0.203 nan 8.280 nan 0.000 0.508 254 R N -0.515 119.950 120.500 -0.058 0.000 2.105 254 R HA -0.129 4.212 4.340 0.001 0.000 0.239 254 R C 1.667 177.966 176.300 -0.002 0.000 1.135 254 R CA 1.902 57.974 56.100 -0.046 0.000 0.967 254 R CB -0.229 30.016 30.300 -0.092 0.000 0.861 254 R HN 0.401 nan 8.270 nan 0.000 0.442 255 T N 1.380 115.916 114.554 -0.031 0.000 2.812 255 T HA -0.113 4.237 4.350 0.001 0.000 0.264 255 T C 1.658 176.363 174.700 0.009 0.000 1.042 255 T CA 0.991 63.101 62.100 0.016 0.000 1.140 255 T CB -0.155 68.727 68.868 0.023 0.000 0.870 255 T HN 0.167 nan 8.240 nan 0.000 0.445 256 L N 1.306 122.509 121.223 -0.032 0.000 2.017 256 L HA -0.015 4.325 4.340 0.001 0.000 0.208 256 L C 2.372 179.189 176.870 -0.087 0.000 1.073 256 L CA 1.550 56.366 54.840 -0.039 0.000 0.745 256 L CB -0.579 41.484 42.059 0.006 0.000 0.894 256 L HN 0.050 nan 8.230 nan 0.000 0.432 257 V N -1.421 118.395 119.914 -0.163 0.000 2.379 257 V HA -0.255 3.865 4.120 0.001 0.000 0.245 257 V C 1.881 177.888 176.094 -0.145 0.000 1.044 257 V CA 1.890 64.077 62.300 -0.188 0.000 1.036 257 V CB -0.612 31.055 31.823 -0.259 0.000 0.664 257 V HN 0.486 nan 8.190 nan 0.000 0.453 258 Y N -0.247 119.980 120.300 -0.122 0.000 2.458 258 Y HA 0.493 5.044 4.550 0.001 0.000 0.254 258 Y C 1.474 177.335 175.900 -0.064 0.000 1.120 258 Y CA 0.434 58.483 58.100 -0.085 0.000 1.282 258 Y CB 0.497 38.910 38.460 -0.079 0.000 1.109 258 Y HN 0.362 nan 8.280 nan 0.000 0.526 259 G N 0.160 109.010 108.800 0.084 0.000 2.860 259 G HA2 0.234 4.195 3.960 0.001 0.000 0.553 259 G HA3 0.234 4.195 3.960 0.001 0.000 0.553 259 G C 0.137 175.090 174.900 0.088 0.000 1.439 259 G CA -0.373 44.764 45.100 0.061 0.000 0.879 259 G HN 1.102 nan 8.290 nan 0.000 0.545 260 G N -1.363 107.500 108.800 0.106 0.000 2.306 260 G HA2 0.487 4.447 3.960 0.001 0.000 0.262 260 G HA3 0.487 4.447 3.960 0.001 0.000 0.262 260 G C -0.681 174.342 174.900 0.206 0.000 1.263 260 G CA 0.206 45.405 45.100 0.166 0.000 1.088 260 G HN 2.333 nan 8.290 nan 0.000 0.489 261 I N -0.462 120.269 120.570 0.268 0.000 2.647 261 I HA 0.863 5.034 4.170 0.001 0.000 0.295 261 I C -1.269 175.004 176.117 0.259 0.000 1.078 261 I CA -1.296 60.148 61.300 0.239 0.000 1.048 261 I CB 1.801 39.958 38.000 0.261 0.000 1.239 261 I HN 0.878 nan 8.210 nan 0.000 0.421 262 F N 7.708 127.675 119.950 0.028 0.000 2.551 262 F HA 0.823 5.350 4.527 0.001 0.000 0.316 262 F C -2.029 173.741 175.800 -0.051 0.000 1.089 262 F CA -0.688 57.325 58.000 0.022 0.000 0.915 262 F CB 1.608 40.622 39.000 0.024 0.000 1.186 262 F HN 0.251 nan 8.300 nan 0.000 0.456 263 L N 6.656 127.305 121.223 -0.956 0.000 2.476 263 L HA 0.337 4.677 4.340 0.001 0.000 0.269 263 L C -1.721 174.679 176.870 -0.784 0.000 0.965 263 L CA -0.555 53.848 54.840 -0.729 0.000 0.845 263 L CB 1.829 43.570 42.059 -0.530 0.000 1.259 263 L HN 0.576 nan 8.230 nan 0.000 0.403 264 Y N 4.681 124.651 120.300 -0.549 0.000 2.584 264 Y HA 0.508 5.058 4.550 0.000 0.000 0.358 264 Y C -2.546 173.257 175.900 -0.162 0.000 1.028 264 Y CA -2.774 55.161 58.100 -0.275 0.000 1.148 264 Y CB 0.649 39.050 38.460 -0.097 0.000 1.126 264 Y HN 0.368 nan 8.280 nan 0.000 0.658 265 P HA 0.376 nan 4.420 nan 0.000 0.279 265 P C -0.499 176.861 177.300 0.100 0.000 1.276 265 P CA -0.469 62.632 63.100 0.001 0.000 0.801 265 P CB 1.060 32.694 31.700 -0.110 0.000 1.127 266 A N 1.526 124.397 122.820 0.084 0.000 2.445 266 A HA 0.405 4.725 4.320 0.001 0.000 0.242 266 A C 0.529 178.189 177.584 0.127 0.000 1.075 266 A CA -0.004 52.095 52.037 0.103 0.000 0.777 266 A CB -0.734 18.326 19.000 0.101 0.000 1.013 266 A HN 0.796 nan 8.150 nan 0.000 0.493 267 N N 0.649 119.422 118.700 0.122 0.000 3.167 267 N HA 0.369 5.109 4.740 0.001 0.000 0.323 267 N C 0.001 175.561 175.510 0.082 0.000 1.478 267 N CA -0.766 52.357 53.050 0.122 0.000 0.753 267 N CB 0.333 38.911 38.487 0.152 0.000 1.721 267 N HN 0.306 nan 8.380 nan 0.000 0.618 268 K N 0.061 120.502 120.400 0.067 0.000 2.025 268 K HA -0.012 4.308 4.320 0.001 0.000 0.207 268 K C 1.699 178.319 176.600 0.033 0.000 1.049 268 K CA 1.153 57.467 56.287 0.044 0.000 0.933 268 K CB -0.145 32.375 32.500 0.033 0.000 0.714 268 K HN 0.537 nan 8.250 nan 0.000 0.438 269 K N 0.769 121.186 120.400 0.028 0.000 1.991 269 K HA -0.034 4.287 4.320 0.001 0.000 0.212 269 K C 0.119 176.731 176.600 0.021 0.000 1.049 269 K CA 1.474 57.770 56.287 0.014 0.000 0.932 269 K CB -0.065 32.433 32.500 -0.004 0.000 0.717 269 K HN -0.007 nan 8.250 nan 0.000 0.441 270 S N 2.471 118.193 115.700 0.036 0.000 2.468 270 S HA 0.231 4.701 4.470 0.001 0.000 0.190 270 S C -2.154 172.471 174.600 0.042 0.000 1.445 270 S CA -1.225 56.995 58.200 0.033 0.000 1.084 270 S CB 1.609 64.831 63.200 0.036 0.000 1.175 270 S HN 0.297 nan 8.310 nan 0.000 0.484 271 P HA 0.016 nan 4.420 nan 0.000 0.237 271 P C 0.090 177.412 177.300 0.038 0.000 1.178 271 P CA 0.693 63.821 63.100 0.046 0.000 0.766 271 P CB -0.090 31.635 31.700 0.041 0.000 0.876 272 N N -0.333 118.379 118.700 0.019 0.000 2.276 272 N HA 0.285 5.026 4.740 0.001 0.000 0.212 272 N C 0.940 176.440 175.510 -0.017 0.000 1.127 272 N CA 0.481 53.532 53.050 0.002 0.000 0.834 272 N CB 0.248 38.731 38.487 -0.006 0.000 1.014 272 N HN 0.087 nan 8.380 nan 0.000 0.491 273 G N 1.163 109.959 108.800 -0.006 0.000 2.693 273 G HA2 -0.312 3.648 3.960 0.001 0.000 0.226 273 G HA3 -0.312 3.648 3.960 0.001 0.000 0.226 273 G C 0.183 175.011 174.900 -0.119 0.000 1.354 273 G CA -0.054 45.020 45.100 -0.042 0.000 0.873 273 G HN 0.213 nan 8.290 nan 0.000 0.562 274 K N -1.138 119.071 120.400 -0.319 0.000 2.424 274 K HA 0.293 4.613 4.320 0.001 0.000 0.198 274 K C 1.010 177.421 176.600 -0.314 0.000 1.190 274 K CA -0.015 56.042 56.287 -0.383 0.000 0.935 274 K CB 0.102 32.163 32.500 -0.732 0.000 1.087 274 K HN 0.460 nan 8.250 nan 0.000 0.524 275 L N 3.748 124.773 121.223 -0.329 0.000 2.326 275 L HA 0.295 4.635 4.340 0.001 0.000 0.278 275 L C 0.121 176.917 176.870 -0.123 0.000 1.092 275 L CA -0.801 53.938 54.840 -0.170 0.000 0.810 275 L CB 0.991 42.999 42.059 -0.084 0.000 1.153 275 L HN -0.049 nan 8.230 nan 0.000 0.439 276 R N 3.141 123.567 120.500 -0.123 0.000 2.343 276 R HA 0.019 4.360 4.340 0.001 0.000 0.326 276 R C 0.910 177.022 176.300 -0.314 0.000 1.055 276 R CA -0.329 55.615 56.100 -0.260 0.000 0.961 276 R CB 0.359 30.404 30.300 -0.424 0.000 0.978 276 R HN 0.564 nan 8.270 nan 0.000 0.443 277 L N 4.374 125.455 121.223 -0.236 0.000 2.021 277 L HA -0.234 4.106 4.340 0.001 0.000 0.215 277 L C 1.748 178.513 176.870 -0.176 0.000 1.074 277 L CA 1.952 56.696 54.840 -0.161 0.000 0.760 277 L CB -0.353 41.638 42.059 -0.113 0.000 0.889 277 L HN 0.671 nan 8.230 nan 0.000 0.433 278 L N -1.455 119.587 121.223 -0.302 0.000 2.023 278 L HA -0.190 4.151 4.340 0.001 0.000 0.205 278 L C 2.177 179.015 176.870 -0.053 0.000 1.073 278 L CA 1.608 56.350 54.840 -0.163 0.000 0.745 278 L CB -0.446 41.516 42.059 -0.162 0.000 0.900 278 L HN 0.539 nan 8.230 nan 0.000 0.435 279 Y N -2.691 117.641 120.300 0.054 0.000 2.458 279 Y HA 0.301 4.851 4.550 0.000 0.000 0.256 279 Y C 1.525 177.463 175.900 0.063 0.000 1.159 279 Y CA -0.498 57.643 58.100 0.068 0.000 1.261 279 Y CB -0.325 38.163 38.460 0.047 0.000 1.119 279 Y HN 0.143 nan 8.280 nan 0.000 0.524 280 E N -0.388 119.832 120.200 0.033 0.000 3.249 280 E HA 0.050 4.401 4.350 0.001 0.000 0.184 280 E C 1.586 178.196 176.600 0.017 0.000 1.163 280 E CA 0.721 57.155 56.400 0.057 0.000 1.353 280 E CB -0.396 29.339 29.700 0.057 0.000 1.466 280 E HN 0.308 nan 8.360 nan 0.000 0.502 281 C N 1.656 120.950 119.300 -0.011 0.000 2.425 281 C HA -0.051 4.409 4.460 0.001 0.000 0.277 281 C C 2.391 177.396 174.990 0.024 0.000 1.280 281 C CA 0.923 59.947 59.018 0.011 0.000 1.744 281 C CB -1.289 26.448 27.740 -0.006 0.000 1.989 281 C HN 0.441 nan 8.230 nan 0.000 0.491 282 N N 0.970 119.685 118.700 0.024 0.000 2.109 282 N HA -0.072 4.668 4.740 0.001 0.000 0.188 282 N C -1.000 174.548 175.510 0.064 0.000 1.034 282 N CA 1.096 54.180 53.050 0.057 0.000 0.846 282 N CB -0.578 37.959 38.487 0.083 0.000 1.010 282 N HN 0.347 nan 8.380 nan 0.000 0.425 283 P HA -0.140 nan 4.420 nan 0.000 0.215 283 P C 1.147 178.484 177.300 0.061 0.000 1.153 283 P CA 1.215 64.317 63.100 0.002 0.000 0.853 283 P CB 0.107 31.774 31.700 -0.053 0.000 0.788 284 M N -1.059 118.565 119.600 0.040 0.000 2.132 284 M HA -0.048 4.432 4.480 0.001 0.000 0.263 284 M C 2.106 178.436 176.300 0.051 0.000 1.065 284 M CA 1.583 56.901 55.300 0.029 0.000 1.122 284 M CB -2.095 30.483 32.600 -0.038 0.000 1.365 284 M HN -0.122 nan 8.290 nan 0.000 0.411 285 A N -1.286 121.573 122.820 0.064 0.000 1.902 285 A HA -0.219 4.102 4.320 0.001 0.000 0.217 285 A C 2.226 179.865 177.584 0.093 0.000 1.181 285 A CA 1.341 53.419 52.037 0.069 0.000 0.623 285 A CB -1.164 17.878 19.000 0.070 0.000 0.818 285 A HN 0.514 nan 8.150 nan 0.000 0.443 286 Y N 0.293 120.586 120.300 -0.013 0.000 2.181 286 Y HA -0.185 4.365 4.550 0.001 0.000 0.288 286 Y C 2.350 178.237 175.900 -0.022 0.000 1.146 286 Y CA 1.899 59.985 58.100 -0.023 0.000 1.164 286 Y CB -0.044 38.384 38.460 -0.054 0.000 0.982 286 Y HN 0.100 nan 8.280 nan 0.000 0.515 287 V N 0.008 119.940 119.914 0.030 0.000 2.270 287 V HA -0.347 3.774 4.120 0.001 0.000 0.245 287 V C 2.385 178.448 176.094 -0.052 0.000 1.043 287 V CA 1.893 64.175 62.300 -0.031 0.000 1.014 287 V CB -0.624 31.247 31.823 0.081 0.000 0.645 287 V HN 0.426 nan 8.190 nan 0.000 0.447 288 M N -0.354 119.242 119.600 -0.007 0.000 2.082 288 M HA -0.216 4.264 4.480 0.001 0.000 0.258 288 M C 2.207 178.482 176.300 -0.041 0.000 1.069 288 M CA 1.827 57.121 55.300 -0.011 0.000 1.102 288 M CB -1.194 31.412 32.600 0.010 0.000 1.336 288 M HN 0.456 nan 8.290 nan 0.000 0.404 289 E N -0.428 119.734 120.200 -0.064 0.000 2.106 289 E HA -0.149 4.202 4.350 0.001 0.000 0.192 289 E C 1.954 178.479 176.600 -0.125 0.000 0.984 289 E CA 0.698 57.052 56.400 -0.078 0.000 0.806 289 E CB 0.003 29.667 29.700 -0.061 0.000 0.750 289 E HN 0.384 nan 8.360 nan 0.000 0.458 290 K N 0.342 120.612 120.400 -0.216 0.000 2.288 290 K HA 0.000 4.321 4.320 0.001 0.000 0.201 290 K C 1.639 178.164 176.600 -0.124 0.000 1.048 290 K CA 0.580 56.738 56.287 -0.216 0.000 0.956 290 K CB 0.047 32.337 32.500 -0.349 0.000 0.746 290 K HN 0.009 nan 8.250 nan 0.000 0.461 291 A N 0.439 123.200 122.820 -0.099 0.000 2.259 291 A HA 0.281 4.601 4.320 0.001 0.000 0.208 291 A C 1.146 178.703 177.584 -0.046 0.000 1.201 291 A CA 0.735 52.733 52.037 -0.064 0.000 0.824 291 A CB -0.390 18.581 19.000 -0.049 0.000 0.838 291 A HN 0.339 nan 8.150 nan 0.000 0.485 292 G N -1.870 106.902 108.800 -0.046 0.000 2.160 292 G HA2 -0.009 3.951 3.960 0.001 0.000 0.244 292 G HA3 -0.009 3.951 3.960 0.001 0.000 0.244 292 G C 0.625 175.516 174.900 -0.014 0.000 1.022 292 G CA 0.467 45.551 45.100 -0.028 0.000 0.741 292 G HN 1.329 nan 8.290 nan 0.000 0.508 293 G N -1.339 107.451 108.800 -0.016 0.000 2.971 293 G HA2 0.872 4.833 3.960 0.001 0.000 0.235 293 G HA3 0.872 4.833 3.960 0.001 0.000 0.235 293 G C -0.299 174.603 174.900 0.004 0.000 1.351 293 G CA -0.822 44.279 45.100 0.001 0.000 1.039 293 G HN 0.493 nan 8.290 nan 0.000 0.563 294 M N -0.828 118.780 119.600 0.013 0.000 2.575 294 M HA 0.627 5.108 4.480 0.001 0.000 0.284 294 M C -1.084 175.222 176.300 0.011 0.000 1.253 294 M CA -0.760 54.547 55.300 0.012 0.000 0.861 294 M CB 2.903 35.513 32.600 0.016 0.000 1.733 294 M HN 0.690 nan 8.290 nan 0.000 0.462 295 A N 1.187 124.011 122.820 0.007 0.000 2.402 295 A HA 0.775 5.095 4.320 0.001 0.000 0.291 295 A C -1.044 176.531 177.584 -0.015 0.000 1.051 295 A CA -0.583 51.455 52.037 0.001 0.000 0.716 295 A CB 1.773 20.785 19.000 0.021 0.000 1.223 295 A HN 0.709 nan 8.150 nan 0.000 0.425 296 T N 0.330 114.855 114.554 -0.049 0.000 2.907 296 T HA 0.540 4.890 4.350 0.001 0.000 0.292 296 T C 1.235 175.876 174.700 -0.099 0.000 1.043 296 T CA 0.447 62.508 62.100 -0.065 0.000 1.003 296 T CB 1.348 70.177 68.868 -0.065 0.000 1.084 296 T HN 1.162 nan 8.240 nan 0.000 0.483 297 T N 0.321 114.819 114.554 -0.094 0.000 3.113 297 T HA 0.381 4.731 4.350 0.001 0.000 0.256 297 T C 1.620 176.203 174.700 -0.195 0.000 1.131 297 T CA 1.093 63.129 62.100 -0.107 0.000 1.074 297 T CB -0.188 68.641 68.868 -0.065 0.000 0.944 297 T HN 1.352 nan 8.240 nan 0.000 0.516 298 G N 1.688 110.318 108.800 -0.283 0.000 2.611 298 G HA2 -0.288 3.673 3.960 0.001 0.000 0.208 298 G HA3 -0.288 3.673 3.960 0.001 0.000 0.208 298 G C 1.005 175.545 174.900 -0.600 0.000 1.201 298 G CA 0.251 44.922 45.100 -0.715 0.000 0.739 298 G HN 0.486 nan 8.290 nan 0.000 0.528 299 K N 1.345 121.585 120.400 -0.267 0.000 2.076 299 K HA 0.230 4.550 4.320 0.001 0.000 0.204 299 K C 1.003 177.581 176.600 -0.038 0.000 1.051 299 K CA 1.504 57.762 56.287 -0.049 0.000 0.949 299 K CB 0.006 32.522 32.500 0.027 0.000 0.726 299 K HN 0.772 nan 8.250 nan 0.000 0.443 300 E N -0.867 119.300 120.200 -0.054 0.000 2.433 300 E HA 0.515 4.865 4.350 0.001 0.000 0.278 300 E C -1.570 175.013 176.600 -0.029 0.000 0.976 300 E CA -1.168 55.217 56.400 -0.026 0.000 0.793 300 E CB 1.252 30.948 29.700 -0.007 0.000 1.311 300 E HN -0.041 nan 8.360 nan 0.000 0.460 301 A N 1.394 124.208 122.820 -0.009 0.000 2.524 301 A HA 0.175 4.495 4.320 0.001 0.000 0.250 301 A C 1.194 178.781 177.584 0.006 0.000 1.078 301 A CA -0.273 51.764 52.037 -0.000 0.000 0.761 301 A CB 0.122 19.130 19.000 0.014 0.000 1.012 301 A HN 0.526 nan 8.150 nan 0.000 0.500 302 V N 3.751 123.668 119.914 0.005 0.000 2.380 302 V HA -0.303 3.817 4.120 0.001 0.000 0.251 302 V C 2.358 178.471 176.094 0.032 0.000 1.063 302 V CA 2.398 64.705 62.300 0.011 0.000 1.055 302 V CB -0.987 30.845 31.823 0.014 0.000 0.657 302 V HN 0.861 nan 8.190 nan 0.000 0.455 303 L N -0.321 120.933 121.223 0.052 0.000 2.141 303 L HA -0.149 4.191 4.340 0.001 0.000 0.209 303 L C 2.180 179.089 176.870 0.065 0.000 1.094 303 L CA 1.272 56.160 54.840 0.080 0.000 0.763 303 L CB -0.624 41.502 42.059 0.111 0.000 0.908 303 L HN 0.336 nan 8.230 nan 0.000 0.437 304 D N -0.401 120.026 120.400 0.045 0.000 2.312 304 D HA -0.022 4.618 4.640 0.001 0.000 0.211 304 D C 0.785 177.097 176.300 0.020 0.000 0.964 304 D CA 0.393 54.413 54.000 0.033 0.000 0.877 304 D CB 0.021 40.837 40.800 0.026 0.000 0.924 304 D HN 0.021 nan 8.370 nan 0.000 0.515 305 V N 1.994 121.917 119.914 0.014 0.000 2.599 305 V HA -0.053 4.067 4.120 0.001 0.000 0.300 305 V C 0.775 176.866 176.094 -0.006 0.000 1.034 305 V CA 0.091 62.392 62.300 0.001 0.000 1.115 305 V CB 0.622 32.442 31.823 -0.006 0.000 0.934 305 V HN -0.022 nan 8.190 nan 0.000 0.485 306 I N 7.865 128.428 120.570 -0.012 0.000 2.297 306 I HA 0.318 4.488 4.170 0.001 0.000 0.291 306 I C -2.078 174.019 176.117 -0.033 0.000 1.033 306 I CA -1.694 59.591 61.300 -0.024 0.000 1.253 306 I CB 1.131 39.120 38.000 -0.019 0.000 1.396 306 I HN 0.485 nan 8.210 nan 0.000 0.476 307 P HA 0.211 nan 4.420 nan 0.000 0.275 307 P C 0.493 177.763 177.300 -0.050 0.000 1.228 307 P CA -0.324 62.742 63.100 -0.056 0.000 0.786 307 P CB 0.900 32.553 31.700 -0.080 0.000 0.927 308 T N -3.604 110.925 114.554 -0.040 0.000 2.975 308 T HA 0.190 4.540 4.350 0.001 0.000 0.261 308 T C 0.117 174.802 174.700 -0.026 0.000 0.984 308 T CA 0.037 62.118 62.100 -0.030 0.000 0.911 308 T CB 0.128 68.985 68.868 -0.018 0.000 1.127 308 T HN 0.355 nan 8.240 nan 0.000 0.514 309 D N 0.596 120.977 120.400 -0.032 0.000 2.601 309 D HA 0.363 5.003 4.640 0.001 0.000 0.230 309 D C 1.072 177.330 176.300 -0.070 0.000 1.106 309 D CA -0.640 53.342 54.000 -0.029 0.000 0.873 309 D CB 2.565 43.365 40.800 0.000 0.000 1.515 309 D HN 0.231 nan 8.370 nan 0.000 0.468 310 I N 0.029 120.529 120.570 -0.117 0.000 2.406 310 I HA -0.042 4.128 4.170 0.001 0.000 0.249 310 I C 1.123 177.091 176.117 -0.248 0.000 1.122 310 I CA 0.703 61.879 61.300 -0.207 0.000 1.431 310 I CB -0.185 37.651 38.000 -0.272 0.000 1.087 310 I HN 0.233 nan 8.210 nan 0.000 0.424 311 H N 3.110 122.196 119.070 0.028 0.000 2.592 311 H HA 0.181 4.738 4.556 0.001 0.000 0.291 311 H C 0.142 175.438 175.328 -0.053 0.000 1.052 311 H CA -0.143 55.919 56.048 0.024 0.000 1.175 311 H CB -0.479 29.322 29.762 0.064 0.000 1.378 311 H HN 0.644 nan 8.280 nan 0.000 0.576 312 Q N 0.677 120.466 119.800 -0.019 0.000 2.314 312 Q HA 0.260 4.601 4.340 0.001 0.000 0.258 312 Q C -0.213 175.744 176.000 -0.073 0.000 0.954 312 Q CA -0.476 55.306 55.803 -0.034 0.000 0.890 312 Q CB 1.308 30.022 28.738 -0.039 0.000 1.210 312 Q HN 0.160 nan 8.270 nan 0.000 0.410 313 R N 1.137 121.606 120.500 -0.052 0.000 2.707 313 R HA 0.627 4.968 4.340 0.001 0.000 0.270 313 R C -0.780 175.480 176.300 -0.066 0.000 1.083 313 R CA 0.274 56.332 56.100 -0.071 0.000 1.182 313 R CB 0.941 31.205 30.300 -0.060 0.000 1.084 313 R HN 0.798 nan 8.270 nan 0.000 0.528 314 A N 2.196 124.972 122.820 -0.073 0.000 2.540 314 A HA 0.436 4.756 4.320 0.001 0.000 0.297 314 A C -2.698 174.855 177.584 -0.051 0.000 1.056 314 A CA -1.593 50.413 52.037 -0.053 0.000 0.700 314 A CB 1.584 20.553 19.000 -0.051 0.000 1.280 314 A HN 0.457 nan 8.150 nan 0.000 0.398 315 P HA 0.380 nan 4.420 nan 0.000 0.280 315 P C -0.566 176.711 177.300 -0.037 0.000 1.244 315 P CA -0.051 63.031 63.100 -0.029 0.000 0.784 315 P CB 1.643 33.334 31.700 -0.016 0.000 0.913 316 V N 4.955 124.854 119.914 -0.026 0.000 2.588 316 V HA 0.550 4.670 4.120 0.001 0.000 0.304 316 V C -1.050 174.979 176.094 -0.108 0.000 1.042 316 V CA -0.917 61.370 62.300 -0.022 0.000 0.877 316 V CB 1.606 33.480 31.823 0.084 0.000 0.996 316 V HN 0.273 nan 8.190 nan 0.000 0.425 317 I N 7.731 128.199 120.570 -0.169 0.000 2.468 317 I HA 0.564 4.734 4.170 0.001 0.000 0.284 317 I C -0.545 175.501 176.117 -0.120 0.000 1.038 317 I CA -0.130 61.000 61.300 -0.284 0.000 1.083 317 I CB 1.606 39.204 38.000 -0.670 0.000 1.223 317 I HN 0.671 nan 8.210 nan 0.000 0.443 318 L N 4.231 125.465 121.223 0.019 0.000 2.256 318 L HA 1.194 5.534 4.340 0.001 0.000 0.261 318 L C 0.276 177.193 176.870 0.078 0.000 1.022 318 L CA -0.454 54.418 54.840 0.054 0.000 0.828 318 L CB 1.413 43.524 42.059 0.087 0.000 1.374 318 L HN 0.665 nan 8.230 nan 0.000 0.436 319 G N -1.042 107.796 108.800 0.064 0.000 2.291 319 G HA2 0.178 4.139 3.960 0.001 0.000 0.249 319 G HA3 0.178 4.139 3.960 0.001 0.000 0.249 319 G C -1.149 173.789 174.900 0.064 0.000 1.340 319 G CA -0.397 44.751 45.100 0.079 0.000 1.017 319 G HN 0.829 nan 8.290 nan 0.000 0.470 320 S N 2.733 118.482 115.700 0.082 0.000 2.558 320 S HA 0.289 4.759 4.470 0.001 0.000 0.287 320 S C -0.816 173.829 174.600 0.074 0.000 1.321 320 S CA 0.219 58.463 58.200 0.074 0.000 1.048 320 S CB 1.398 64.655 63.200 0.095 0.000 0.844 320 S HN 0.563 nan 8.310 nan 0.000 0.512 321 P HA -0.157 nan 4.420 nan 0.000 0.214 321 P C 0.683 178.029 177.300 0.076 0.000 1.163 321 P CA 1.306 64.439 63.100 0.054 0.000 0.883 321 P CB 0.024 31.748 31.700 0.041 0.000 0.788 322 D N -0.299 120.155 120.400 0.089 0.000 2.144 322 D HA -0.127 4.513 4.640 0.001 0.000 0.200 322 D C 1.748 178.141 176.300 0.155 0.000 0.978 322 D CA 0.936 55.002 54.000 0.110 0.000 0.833 322 D CB -0.731 40.133 40.800 0.107 0.000 0.961 322 D HN 0.202 nan 8.370 nan 0.000 0.470 323 D N 0.309 120.819 120.400 0.183 0.000 2.117 323 D HA -0.089 4.552 4.640 0.001 0.000 0.197 323 D C 2.270 178.698 176.300 0.212 0.000 0.987 323 D CA 0.557 54.714 54.000 0.262 0.000 0.829 323 D CB 0.185 41.166 40.800 0.301 0.000 0.961 323 D HN 0.089 nan 8.370 nan 0.000 0.460 324 V N 1.278 121.265 119.914 0.120 0.000 2.323 324 V HA -0.182 3.939 4.120 0.001 0.000 0.244 324 V C 2.711 178.872 176.094 0.112 0.000 1.041 324 V CA 0.889 63.228 62.300 0.066 0.000 1.025 324 V CB -0.494 31.345 31.823 0.026 0.000 0.656 324 V HN 0.134 nan 8.190 nan 0.000 0.451 325 L N 0.166 121.450 121.223 0.101 0.000 2.081 325 L HA -0.267 4.074 4.340 0.001 0.000 0.212 325 L C 2.596 179.533 176.870 0.113 0.000 1.080 325 L CA 2.193 57.088 54.840 0.092 0.000 0.754 325 L CB -0.559 41.546 42.059 0.077 0.000 0.893 325 L HN 0.450 nan 8.230 nan 0.000 0.433 326 E N -0.090 120.209 120.200 0.165 0.000 2.106 326 E HA -0.270 4.080 4.350 0.001 0.000 0.192 326 E C 2.121 178.866 176.600 0.242 0.000 0.984 326 E CA 1.117 57.649 56.400 0.219 0.000 0.806 326 E CB -0.114 29.764 29.700 0.296 0.000 0.750 326 E HN 0.434 nan 8.360 nan 0.000 0.458 327 F N 0.810 120.734 119.950 -0.042 0.000 2.234 327 F HA -0.055 4.472 4.527 0.000 0.000 0.299 327 F C 1.696 177.440 175.800 -0.093 0.000 1.087 327 F CA 0.986 58.783 58.000 -0.338 0.000 1.340 327 F CB 0.087 38.626 39.000 -0.769 0.000 1.031 327 F HN 0.008 nan 8.300 nan 0.000 0.500 328 L N -0.146 121.080 121.223 0.005 0.000 2.156 328 L HA -0.150 4.190 4.340 0.001 0.000 0.208 328 L C 2.335 179.193 176.870 -0.019 0.000 1.095 328 L CA 1.092 55.923 54.840 -0.014 0.000 0.770 328 L CB -0.533 41.560 42.059 0.056 0.000 0.914 328 L HN 0.044 nan 8.230 nan 0.000 0.439 329 K N -0.205 120.193 120.400 -0.003 0.000 1.991 329 K HA -0.172 4.148 4.320 0.001 0.000 0.212 329 K C 1.993 178.578 176.600 -0.025 0.000 1.049 329 K CA 1.515 57.805 56.287 0.005 0.000 0.932 329 K CB -0.446 32.069 32.500 0.026 0.000 0.717 329 K HN 0.012 nan 8.250 nan 0.000 0.441 330 V N 0.624 120.501 119.914 -0.063 0.000 2.278 330 V HA -0.319 3.802 4.120 0.001 0.000 0.251 330 V C 2.052 178.059 176.094 -0.145 0.000 1.062 330 V CA 2.017 64.262 62.300 -0.091 0.000 1.038 330 V CB -0.589 31.158 31.823 -0.127 0.000 0.646 330 V HN 0.302 nan 8.190 nan 0.000 0.447 331 Y N 0.909 120.944 120.300 -0.441 0.000 2.145 331 Y HA -0.262 4.289 4.550 0.000 0.000 0.286 331 Y C 2.542 178.367 175.900 -0.125 0.000 1.145 331 Y CA 2.252 60.133 58.100 -0.365 0.000 1.148 331 Y CB -0.189 38.019 38.460 -0.421 0.000 0.981 331 Y HN 0.286 nan 8.280 nan 0.000 0.507 332 E N 0.376 120.604 120.200 0.046 0.000 2.049 332 E HA -0.283 4.067 4.350 0.001 0.000 0.198 332 E C 2.237 178.812 176.600 -0.043 0.000 1.007 332 E CA 1.869 58.276 56.400 0.012 0.000 0.809 332 E CB -0.288 29.431 29.700 0.032 0.000 0.749 332 E HN 0.281 nan 8.360 nan 0.000 0.450 333 K N 0.221 120.605 120.400 -0.028 0.000 2.089 333 K HA -0.215 4.105 4.320 0.001 0.000 0.210 333 K C 0.531 177.058 176.600 -0.121 0.000 1.048 333 K CA 1.557 57.813 56.287 -0.051 0.000 0.926 333 K CB -0.237 32.254 32.500 -0.015 0.000 0.714 333 K HN 0.278 nan 8.250 nan 0.000 0.448 334 H N 0.367 119.327 119.070 -0.184 0.000 2.813 334 H HA 0.179 4.736 4.556 0.001 0.000 0.312 334 H C 0.530 175.726 175.328 -0.219 0.000 1.228 334 H CA 0.318 56.247 56.048 -0.198 0.000 1.154 334 H CB 0.011 29.633 29.762 -0.235 0.000 1.418 334 H HN 0.237 nan 8.280 nan 0.000 0.525 335 S N -0.221 115.417 115.700 -0.104 0.000 3.938 335 S HA -0.158 4.312 4.470 0.001 0.000 0.624 335 S C 0.452 174.990 174.600 -0.104 0.000 2.186 335 S CA 1.194 59.341 58.200 -0.088 0.000 4.144 335 S CB -1.026 62.131 63.200 -0.071 0.000 0.230 335 S HN 0.927 nan 8.310 nan 0.000 0.755 336 A N 0.000 122.774 122.820 -0.077 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