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 2vt5_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 0.000 176.323 176.300 0.039 0.000 2.045 9 D CA 0.000 54.019 54.000 0.031 0.000 0.868 9 D CB 0.000 40.822 40.800 0.037 0.000 0.688 10 V N 2.965 122.902 119.914 0.038 0.000 2.788 10 V HA 0.236 4.345 4.120 -0.018 0.000 0.307 10 V C -0.080 176.058 176.094 0.074 0.000 1.069 10 V CA 0.629 62.958 62.300 0.047 0.000 1.173 10 V CB 0.801 32.649 31.823 0.042 0.000 0.925 10 V HN 0.565 nan 8.190 nan 0.000 0.492 11 N N 2.370 121.128 118.700 0.097 0.000 2.357 11 N HA 0.648 5.377 4.740 -0.018 0.000 0.284 11 N C -0.772 174.860 175.510 0.204 0.000 1.236 11 N CA 0.030 53.175 53.050 0.158 0.000 0.774 11 N CB 2.572 41.186 38.487 0.212 0.000 1.534 11 N HN 0.893 nan 8.380 nan 0.000 0.478 12 T N -0.989 113.710 114.554 0.243 0.000 2.930 12 T HA 0.338 4.677 4.350 -0.018 0.000 0.290 12 T C 1.075 175.927 174.700 0.254 0.000 1.052 12 T CA -0.637 61.615 62.100 0.252 0.000 1.017 12 T CB 1.144 70.099 68.868 0.145 0.000 1.137 12 T HN 0.168 nan 8.240 nan 0.000 0.511 13 L N 1.466 122.691 121.223 0.004 0.000 1.989 13 L HA -0.014 4.315 4.340 -0.018 0.000 0.211 13 L C 2.589 179.361 176.870 -0.162 0.000 1.071 13 L CA 2.384 56.899 54.840 -0.542 0.000 0.749 13 L CB -1.933 39.639 42.059 -0.811 0.000 0.890 13 L HN 1.005 nan 8.230 nan 0.000 0.431 14 T N -0.135 114.381 114.554 -0.064 0.000 2.684 14 T HA -0.253 4.086 4.350 -0.018 0.000 0.267 14 T C 2.021 176.740 174.700 0.032 0.000 1.036 14 T CA 1.793 63.879 62.100 -0.022 0.000 1.148 14 T CB -0.253 68.612 68.868 -0.006 0.000 0.863 14 T HN 0.336 nan 8.240 nan 0.000 0.436 15 R N -0.290 120.256 120.500 0.078 0.000 2.075 15 R HA -0.049 4.280 4.340 -0.018 0.000 0.232 15 R C 2.293 178.670 176.300 0.128 0.000 1.126 15 R CA 1.208 57.364 56.100 0.092 0.000 0.963 15 R CB -0.472 29.891 30.300 0.105 0.000 0.858 15 R HN 0.427 nan 8.270 nan 0.000 0.435 16 F N 0.859 120.846 119.950 0.062 0.000 2.095 16 F HA -0.221 4.295 4.527 -0.018 0.000 0.298 16 F C 1.969 177.799 175.800 0.051 0.000 1.104 16 F CA 1.615 59.675 58.000 0.100 0.000 1.232 16 F CB -0.295 38.856 39.000 0.252 0.000 0.987 16 F HN -0.199 nan 8.300 nan 0.000 0.475 17 V N 0.732 120.751 119.914 0.176 0.000 2.270 17 V HA -0.350 3.759 4.120 -0.018 0.000 0.245 17 V C 2.448 178.515 176.094 -0.046 0.000 1.043 17 V CA 2.177 64.507 62.300 0.051 0.000 1.014 17 V CB -0.689 31.157 31.823 0.038 0.000 0.645 17 V HN 0.547 nan 8.190 nan 0.000 0.447 18 M N 0.434 120.019 119.600 -0.025 0.000 2.144 18 M HA -0.250 4.219 4.480 -0.018 0.000 0.260 18 M C 2.050 178.317 176.300 -0.055 0.000 1.067 18 M CA 2.459 57.740 55.300 -0.031 0.000 1.095 18 M CB -0.211 32.382 32.600 -0.013 0.000 1.365 18 M HN 0.386 nan 8.290 nan 0.000 0.406 19 E N 0.198 120.347 120.200 -0.085 0.000 2.152 19 E HA -0.167 4.172 4.350 -0.018 0.000 0.192 19 E C 1.716 178.223 176.600 -0.155 0.000 0.983 19 E CA 1.461 57.795 56.400 -0.111 0.000 0.818 19 E CB -0.199 29.433 29.700 -0.115 0.000 0.758 19 E HN 0.540 nan 8.360 nan 0.000 0.467 20 E N -0.127 119.934 120.200 -0.233 0.000 2.150 20 E HA -0.064 4.275 4.350 -0.018 0.000 0.193 20 E C 1.978 178.520 176.600 -0.096 0.000 0.985 20 E CA 1.002 57.282 56.400 -0.200 0.000 0.814 20 E CB -0.444 29.102 29.700 -0.256 0.000 0.752 20 E HN 0.445 nan 8.360 nan 0.000 0.466 21 G N 1.495 110.251 108.800 -0.073 0.000 2.421 21 G HA2 -0.267 3.682 3.960 -0.018 0.000 0.216 21 G HA3 -0.267 3.682 3.960 -0.018 0.000 0.216 21 G C 1.674 176.558 174.900 -0.026 0.000 1.171 21 G CA 0.395 45.475 45.100 -0.033 0.000 0.775 21 G HN 0.184 nan 8.290 nan 0.000 0.543 22 R N 0.356 120.835 120.500 -0.035 0.000 2.120 22 R HA 0.010 4.339 4.340 -0.018 0.000 0.234 22 R C 2.570 178.855 176.300 -0.025 0.000 1.123 22 R CA 1.130 57.214 56.100 -0.026 0.000 0.975 22 R CB -0.182 30.102 30.300 -0.028 0.000 0.866 22 R HN 0.321 nan 8.270 nan 0.000 0.446 23 K N 0.678 121.056 120.400 -0.037 0.000 1.984 23 K HA -0.056 4.253 4.320 -0.018 0.000 0.209 23 K C 2.024 178.614 176.600 -0.017 0.000 1.046 23 K CA 1.412 57.680 56.287 -0.031 0.000 0.934 23 K CB -0.172 32.301 32.500 -0.046 0.000 0.717 23 K HN 0.101 nan 8.250 nan 0.000 0.438 24 A N 1.115 123.927 122.820 -0.014 0.000 2.259 24 A HA -0.090 4.219 4.320 -0.018 0.000 0.212 24 A C 0.197 177.785 177.584 0.007 0.000 1.178 24 A CA 0.529 52.567 52.037 0.001 0.000 0.734 24 A CB -0.511 18.496 19.000 0.010 0.000 0.774 24 A HN 0.369 nan 8.150 nan 0.000 0.481 25 R N -1.398 119.103 120.500 0.001 0.000 3.251 25 R HA -0.175 4.154 4.340 -0.018 0.000 0.249 25 R C 0.687 176.995 176.300 0.013 0.000 0.949 25 R CA 0.195 56.297 56.100 0.004 0.000 0.645 25 R CB -2.148 28.155 30.300 0.004 0.000 1.065 25 R HN 0.657 nan 8.270 nan 0.000 0.452 26 G N -0.654 108.157 108.800 0.017 0.000 2.580 26 G HA2 0.262 4.211 3.960 -0.018 0.000 0.278 26 G HA3 0.262 4.211 3.960 -0.018 0.000 0.278 26 G C 1.108 176.025 174.900 0.029 0.000 1.212 26 G CA 0.048 45.168 45.100 0.032 0.000 0.939 26 G HN 0.277 nan 8.290 nan 0.000 0.513 27 T N -3.611 110.968 114.554 0.042 0.000 3.081 27 T HA 0.335 4.674 4.350 -0.018 0.000 0.255 27 T C 1.735 176.455 174.700 0.034 0.000 1.113 27 T CA 1.059 63.179 62.100 0.034 0.000 1.082 27 T CB 0.186 69.077 68.868 0.037 0.000 0.939 27 T HN 2.069 nan 8.240 nan 0.000 0.506 28 G N 0.944 109.769 108.800 0.042 0.000 2.195 28 G HA2 -0.252 3.697 3.960 -0.018 0.000 0.224 28 G HA3 -0.252 3.697 3.960 -0.018 0.000 0.224 28 G C 0.638 175.569 174.900 0.051 0.000 0.990 28 G CA 0.359 45.478 45.100 0.032 0.000 0.639 28 G HN 0.505 nan 8.290 nan 0.000 0.514 29 E N -0.644 119.616 120.200 0.101 0.000 2.110 29 E HA -0.024 4.315 4.350 -0.018 0.000 0.193 29 E C 2.457 179.131 176.600 0.122 0.000 0.988 29 E CA 1.383 57.881 56.400 0.163 0.000 0.804 29 E CB -0.042 29.816 29.700 0.263 0.000 0.745 29 E HN 0.484 nan 8.360 nan 0.000 0.458 30 L N 0.251 121.510 121.223 0.060 0.000 2.131 30 L HA -0.065 4.264 4.340 -0.018 0.000 0.206 30 L C 2.164 178.960 176.870 -0.123 0.000 1.087 30 L CA 1.587 56.325 54.840 -0.171 0.000 0.767 30 L CB -0.432 41.488 42.059 -0.232 0.000 0.917 30 L HN 0.012 nan 8.230 nan 0.000 0.441 31 T N -0.527 113.994 114.554 -0.055 0.000 2.684 31 T HA -0.186 4.153 4.350 -0.018 0.000 0.267 31 T C 1.817 176.484 174.700 -0.055 0.000 1.036 31 T CA 1.530 63.599 62.100 -0.052 0.000 1.148 31 T CB -0.160 68.692 68.868 -0.028 0.000 0.863 31 T HN 0.396 nan 8.240 nan 0.000 0.436 32 Q N 0.475 120.260 119.800 -0.025 0.000 2.096 32 Q HA -0.079 4.250 4.340 -0.018 0.000 0.204 32 Q C 2.456 178.432 176.000 -0.041 0.000 0.982 32 Q CA 1.008 56.804 55.803 -0.010 0.000 0.850 32 Q CB -0.719 28.043 28.738 0.039 0.000 0.901 32 Q HN 0.393 nan 8.270 nan 0.000 0.422 33 L N 0.639 121.823 121.223 -0.065 0.000 2.017 33 L HA -0.122 4.207 4.340 -0.018 0.000 0.208 33 L C 2.080 178.838 176.870 -0.186 0.000 1.073 33 L CA 1.622 56.393 54.840 -0.116 0.000 0.745 33 L CB -1.142 40.825 42.059 -0.153 0.000 0.894 33 L HN 0.154 nan 8.230 nan 0.000 0.432 34 L N -0.105 120.997 121.223 -0.200 0.000 2.093 34 L HA -0.177 4.152 4.340 -0.018 0.000 0.208 34 L C 2.385 179.119 176.870 -0.228 0.000 1.085 34 L CA 0.965 55.655 54.840 -0.250 0.000 0.755 34 L CB -0.752 41.182 42.059 -0.208 0.000 0.904 34 L HN 0.362 nan 8.230 nan 0.000 0.435 35 N N -0.209 118.400 118.700 -0.151 0.000 2.069 35 N HA -0.150 4.579 4.740 -0.018 0.000 0.191 35 N C 2.041 177.486 175.510 -0.107 0.000 1.031 35 N CA 1.671 54.655 53.050 -0.110 0.000 0.852 35 N CB -0.299 38.149 38.487 -0.064 0.000 1.018 35 N HN 0.174 nan 8.380 nan 0.000 0.423 36 S N 0.892 116.525 115.700 -0.112 0.000 2.368 36 S HA -0.064 4.396 4.470 -0.018 0.000 0.224 36 S C 1.911 176.416 174.600 -0.158 0.000 1.029 36 S CA 0.439 58.574 58.200 -0.108 0.000 0.988 36 S CB -0.324 62.819 63.200 -0.095 0.000 0.838 36 S HN 0.222 nan 8.310 nan 0.000 0.462 37 L N 1.660 122.740 121.223 -0.239 0.000 2.017 37 L HA -0.067 4.263 4.340 -0.018 0.000 0.208 37 L C 2.495 179.205 176.870 -0.267 0.000 1.073 37 L CA 1.527 56.168 54.840 -0.332 0.000 0.745 37 L CB -1.143 40.596 42.059 -0.533 0.000 0.894 37 L HN 0.453 nan 8.230 nan 0.000 0.432 38 C N -0.669 118.482 119.300 -0.248 0.000 2.391 38 C HA -0.257 4.192 4.460 -0.018 0.000 0.276 38 C C 2.744 177.759 174.990 0.042 0.000 1.217 38 C CA 1.938 60.881 59.018 -0.125 0.000 1.766 38 C CB -1.173 26.499 27.740 -0.114 0.000 2.046 38 C HN 0.706 nan 8.230 nan 0.000 0.475 39 T N 0.422 114.964 114.554 -0.020 0.000 2.737 39 T HA -0.045 4.294 4.350 -0.018 0.000 0.265 39 T C 2.107 176.801 174.700 -0.011 0.000 1.038 39 T CA 1.666 63.764 62.100 -0.004 0.000 1.144 39 T CB -0.527 68.325 68.868 -0.028 0.000 0.866 39 T HN 0.707 nan 8.240 nan 0.000 0.434 40 A N 0.901 123.689 122.820 -0.054 0.000 1.933 40 A HA -0.040 4.270 4.320 -0.018 0.000 0.218 40 A C 2.565 180.145 177.584 -0.006 0.000 1.175 40 A CA 1.217 53.218 52.037 -0.059 0.000 0.628 40 A CB -1.008 17.916 19.000 -0.127 0.000 0.814 40 A HN 0.345 nan 8.150 nan 0.000 0.444 41 V N 0.218 120.154 119.914 0.036 0.000 2.295 41 V HA -0.288 3.821 4.120 -0.018 0.000 0.246 41 V C 2.451 178.673 176.094 0.214 0.000 1.049 41 V CA 2.397 64.805 62.300 0.180 0.000 1.024 41 V CB -0.629 31.309 31.823 0.191 0.000 0.648 41 V HN 0.560 nan 8.190 nan 0.000 0.447 42 K N 0.021 120.526 120.400 0.175 0.000 2.147 42 K HA -0.127 4.182 4.320 -0.018 0.000 0.205 42 K C 2.205 178.808 176.600 0.005 0.000 1.049 42 K CA 1.438 57.770 56.287 0.074 0.000 0.936 42 K CB -0.329 32.183 32.500 0.020 0.000 0.722 42 K HN 0.503 nan 8.250 nan 0.000 0.446 43 A N 1.099 123.916 122.820 -0.005 0.000 1.930 43 A HA -0.053 4.256 4.320 -0.018 0.000 0.215 43 A C 2.055 179.596 177.584 -0.071 0.000 1.176 43 A CA 0.895 52.909 52.037 -0.037 0.000 0.632 43 A CB -0.329 18.650 19.000 -0.034 0.000 0.819 43 A HN 0.122 nan 8.150 nan 0.000 0.445 44 I N -0.961 119.558 120.570 -0.086 0.000 2.202 44 I HA -0.202 3.958 4.170 -0.018 0.000 0.242 44 I C 2.803 178.694 176.117 -0.377 0.000 1.091 44 I CA 1.389 62.572 61.300 -0.195 0.000 1.368 44 I CB -0.296 37.609 38.000 -0.159 0.000 1.058 44 I HN 0.366 nan 8.210 nan 0.000 0.410 45 S N -0.033 115.447 115.700 -0.367 0.000 2.372 45 S HA -0.296 4.163 4.470 -0.018 0.000 0.227 45 S C 2.293 176.785 174.600 -0.179 0.000 1.044 45 S CA 2.302 60.310 58.200 -0.320 0.000 1.050 45 S CB -0.396 62.824 63.200 0.033 0.000 0.901 45 S HN 0.488 nan 8.310 nan 0.000 0.447 46 S N 0.410 116.041 115.700 -0.115 0.000 2.356 46 S HA 0.000 4.459 4.470 -0.018 0.000 0.223 46 S C 2.075 176.628 174.600 -0.078 0.000 1.032 46 S CA 1.449 59.603 58.200 -0.077 0.000 1.005 46 S CB -0.733 62.433 63.200 -0.057 0.000 0.867 46 S HN 0.688 nan 8.310 nan 0.000 0.449 47 A N 0.587 123.350 122.820 -0.096 0.000 1.930 47 A HA 0.041 4.350 4.320 -0.018 0.000 0.217 47 A C 2.299 179.831 177.584 -0.086 0.000 1.175 47 A CA 1.572 53.563 52.037 -0.076 0.000 0.627 47 A CB -0.840 18.116 19.000 -0.074 0.000 0.815 47 A HN 0.456 nan 8.150 nan 0.000 0.443 48 V N -0.369 119.455 119.914 -0.151 0.000 2.427 48 V HA -0.157 3.952 4.120 -0.018 0.000 0.248 48 V C 2.378 178.427 176.094 -0.074 0.000 1.051 48 V CA 1.976 64.191 62.300 -0.142 0.000 1.048 48 V CB -0.693 30.960 31.823 -0.283 0.000 0.666 48 V HN 0.425 nan 8.190 nan 0.000 0.456 49 R N 0.072 120.531 120.500 -0.068 0.000 2.313 49 R HA 0.120 4.450 4.340 -0.018 0.000 0.199 49 R C 0.651 176.938 176.300 -0.022 0.000 0.958 49 R CA 0.017 56.099 56.100 -0.031 0.000 1.047 49 R CB -0.205 30.080 30.300 -0.025 0.000 0.955 49 R HN 0.236 nan 8.270 nan 0.000 0.481 50 K N -1.826 118.561 120.400 -0.021 0.000 3.291 50 K HA -0.157 4.152 4.320 -0.018 0.000 0.290 50 K C -0.561 176.044 176.600 0.008 0.000 1.235 50 K CA 0.914 57.199 56.287 -0.002 0.000 0.848 50 K CB -2.571 29.927 32.500 -0.004 0.000 1.295 50 K HN 0.316 nan 8.250 nan 0.000 0.497 51 A N 0.255 123.074 122.820 -0.001 0.000 2.522 51 A HA 0.468 4.777 4.320 -0.018 0.000 0.256 51 A C 1.584 179.188 177.584 0.033 0.000 1.086 51 A CA 1.396 53.439 52.037 0.011 0.000 0.763 51 A CB -0.028 18.969 19.000 -0.005 0.000 1.024 51 A HN 1.201 nan 8.150 nan 0.000 0.502 52 G N 1.998 110.843 108.800 0.074 0.000 2.194 52 G HA2 -0.253 3.696 3.960 -0.018 0.000 0.236 52 G HA3 -0.253 3.696 3.960 -0.018 0.000 0.236 52 G C 0.926 175.929 174.900 0.172 0.000 0.987 52 G CA 0.549 45.730 45.100 0.134 0.000 0.635 52 G HN 1.185 nan 8.290 nan 0.000 0.520 53 I N 1.855 122.500 120.570 0.124 0.000 2.248 53 I HA 0.014 4.173 4.170 -0.018 0.000 0.248 53 I C 2.908 179.157 176.117 0.220 0.000 1.107 53 I CA 2.719 64.119 61.300 0.166 0.000 1.373 53 I CB -0.318 37.735 38.000 0.089 0.000 1.055 53 I HN 0.580 nan 8.210 nan 0.000 0.418 54 A N -0.441 122.452 122.820 0.122 0.000 1.948 54 A HA -0.285 4.024 4.320 -0.018 0.000 0.220 54 A C 2.253 179.845 177.584 0.013 0.000 1.177 54 A CA 2.053 54.118 52.037 0.046 0.000 0.636 54 A CB -1.124 17.845 19.000 -0.052 0.000 0.815 54 A HN 0.645 nan 8.150 nan 0.000 0.449 55 H N -1.027 118.089 119.070 0.076 0.000 2.389 55 H HA -0.030 4.515 4.556 -0.019 0.000 0.299 55 H C 2.113 177.463 175.328 0.036 0.000 1.081 55 H CA 1.460 57.536 56.048 0.047 0.000 1.345 55 H CB -0.268 29.509 29.762 0.025 0.000 1.393 55 H HN 0.432 nan 8.280 nan 0.000 0.520 56 L N 0.476 121.796 121.223 0.163 0.000 2.131 56 L HA -0.208 4.121 4.340 -0.018 0.000 0.210 56 L C 1.102 177.875 176.870 -0.163 0.000 1.092 56 L CA 1.214 56.060 54.840 0.011 0.000 0.759 56 L CB -0.129 41.956 42.059 0.043 0.000 0.903 56 L HN 0.219 nan 8.230 nan 0.000 0.435 57 Y N -0.580 119.723 120.300 0.005 0.000 2.532 57 Y HA 0.275 4.814 4.550 -0.019 0.000 0.283 57 Y C 1.397 177.283 175.900 -0.024 0.000 1.181 57 Y CA 0.374 58.468 58.100 -0.010 0.000 1.256 57 Y CB 0.358 38.810 38.460 -0.014 0.000 1.112 57 Y HN 0.234 nan 8.280 nan 0.000 0.521 58 G N 0.324 109.146 108.800 0.036 0.000 2.130 58 G HA2 -0.281 3.668 3.960 -0.018 0.000 0.216 58 G HA3 -0.281 3.668 3.960 -0.018 0.000 0.216 58 G C 1.031 175.919 174.900 -0.020 0.000 0.999 58 G CA 0.338 45.440 45.100 0.004 0.000 0.686 58 G HN 0.512 nan 8.290 nan 0.000 0.515 59 I N -0.111 120.415 120.570 -0.074 0.000 2.361 59 I HA 0.086 4.245 4.170 -0.018 0.000 0.251 59 I C 2.355 178.405 176.117 -0.112 0.000 1.133 59 I CA 2.006 63.226 61.300 -0.134 0.000 1.413 59 I CB 0.034 37.874 38.000 -0.267 0.000 1.073 59 I HN 0.408 nan 8.210 nan 0.000 0.424 60 A N 0.284 123.053 122.820 -0.085 0.000 2.387 60 A HA 0.512 4.821 4.320 -0.018 0.000 0.234 60 A C 0.870 178.458 177.584 0.007 0.000 1.253 60 A CA 0.462 52.492 52.037 -0.011 0.000 0.894 60 A CB -0.350 18.693 19.000 0.071 0.000 0.963 60 A HN 0.584 nan 8.150 nan 0.000 0.508 73 L N 2.737 123.965 121.223 0.008 0.000 2.056 73 L HA -0.014 4.316 4.340 -0.018 0.000 0.207 73 L C 1.392 178.267 176.870 0.008 0.000 1.078 73 L CA 2.697 57.538 54.840 0.001 0.000 0.749 73 L CB -0.549 41.510 42.059 -0.001 0.000 0.901 73 L HN 0.485 nan 8.230 nan 0.000 0.433 74 D N -1.740 118.672 120.400 0.020 0.000 2.224 74 D HA -0.125 4.504 4.640 -0.018 0.000 0.205 74 D C 1.986 178.305 176.300 0.032 0.000 0.965 74 D CA 1.048 55.068 54.000 0.033 0.000 0.852 74 D CB -0.466 40.355 40.800 0.035 0.000 0.947 74 D HN 0.283 nan 8.370 nan 0.000 0.494 75 V N 0.877 120.804 119.914 0.021 0.000 2.379 75 V HA -0.170 3.939 4.120 -0.018 0.000 0.245 75 V C 2.536 178.642 176.094 0.020 0.000 1.044 75 V CA 0.856 63.168 62.300 0.019 0.000 1.036 75 V CB -0.504 31.325 31.823 0.011 0.000 0.664 75 V HN 0.124 nan 8.190 nan 0.000 0.453 76 L N 0.424 121.653 121.223 0.010 0.000 2.017 76 L HA -0.132 4.197 4.340 -0.018 0.000 0.208 76 L C 2.535 179.409 176.870 0.006 0.000 1.073 76 L CA 2.243 57.084 54.840 0.002 0.000 0.745 76 L CB -0.774 41.278 42.059 -0.010 0.000 0.894 76 L HN 0.302 nan 8.230 nan 0.000 0.432 77 S N -0.158 115.551 115.700 0.014 0.000 2.370 77 S HA -0.222 4.237 4.470 -0.018 0.000 0.226 77 S C 1.826 176.465 174.600 0.065 0.000 1.033 77 S CA 1.590 59.806 58.200 0.028 0.000 1.011 77 S CB -0.741 62.487 63.200 0.046 0.000 0.852 77 S HN 0.613 nan 8.310 nan 0.000 0.457 78 N N 1.470 120.229 118.700 0.097 0.000 2.084 78 N HA -0.124 4.605 4.740 -0.018 0.000 0.190 78 N C 1.125 176.708 175.510 0.121 0.000 1.030 78 N CA 1.499 54.651 53.050 0.171 0.000 0.849 78 N CB -0.296 38.266 38.487 0.125 0.000 1.012 78 N HN 0.162 nan 8.380 nan 0.000 0.423 79 D N 0.011 120.446 120.400 0.059 0.000 2.149 79 D HA -0.141 4.489 4.640 -0.018 0.000 0.198 79 D C 1.956 178.255 176.300 -0.000 0.000 0.990 79 D CA 0.782 54.799 54.000 0.028 0.000 0.839 79 D CB -0.275 40.532 40.800 0.012 0.000 0.948 79 D HN 0.347 nan 8.370 nan 0.000 0.460 80 L N 0.043 121.257 121.223 -0.016 0.000 2.044 80 L HA -0.123 4.206 4.340 -0.018 0.000 0.205 80 L C 2.550 179.361 176.870 -0.099 0.000 1.075 80 L CA 0.579 55.389 54.840 -0.049 0.000 0.747 80 L CB -0.319 41.712 42.059 -0.046 0.000 0.903 80 L HN -0.063 nan 8.230 nan 0.000 0.435 81 V N -0.728 119.100 119.914 -0.143 0.000 2.270 81 V HA -0.294 3.815 4.120 -0.018 0.000 0.245 81 V C 2.600 178.511 176.094 -0.305 0.000 1.043 81 V CA 1.527 63.616 62.300 -0.353 0.000 1.014 81 V CB -0.449 30.948 31.823 -0.710 0.000 0.645 81 V HN 0.353 nan 8.190 nan 0.000 0.447 82 M N 0.358 119.899 119.600 -0.098 0.000 2.082 82 M HA -0.218 4.251 4.480 -0.018 0.000 0.258 82 M C 2.149 178.431 176.300 -0.030 0.000 1.069 82 M CA 2.227 57.548 55.300 0.035 0.000 1.102 82 M CB -1.569 31.111 32.600 0.133 0.000 1.336 82 M HN 0.536 nan 8.290 nan 0.000 0.404 83 N N -0.240 118.433 118.700 -0.044 0.000 2.216 83 N HA -0.088 4.641 4.740 -0.018 0.000 0.183 83 N C 1.544 177.009 175.510 -0.075 0.000 1.017 83 N CA 1.101 54.120 53.050 -0.052 0.000 0.861 83 N CB 0.127 38.590 38.487 -0.039 0.000 0.986 83 N HN 0.079 nan 8.380 nan 0.000 0.428 84 M N 0.084 119.626 119.600 -0.095 0.000 2.156 84 M HA 0.014 4.483 4.480 -0.018 0.000 0.264 84 M C 1.903 178.136 176.300 -0.112 0.000 1.067 84 M CA 0.969 56.209 55.300 -0.101 0.000 1.131 84 M CB -0.994 31.534 32.600 -0.119 0.000 1.368 84 M HN 0.244 nan 8.290 nan 0.000 0.416 85 L N -0.435 120.703 121.223 -0.142 0.000 2.093 85 L HA -0.218 4.111 4.340 -0.018 0.000 0.208 85 L C 2.414 179.230 176.870 -0.089 0.000 1.085 85 L CA 1.127 55.895 54.840 -0.120 0.000 0.755 85 L CB -0.579 41.399 42.059 -0.136 0.000 0.904 85 L HN 0.292 nan 8.230 nan 0.000 0.435 86 K N 0.116 120.458 120.400 -0.097 0.000 2.057 86 K HA -0.141 4.168 4.320 -0.018 0.000 0.207 86 K C 2.179 178.623 176.600 -0.259 0.000 1.049 86 K CA 1.779 57.981 56.287 -0.142 0.000 0.931 86 K CB -0.212 32.218 32.500 -0.115 0.000 0.714 86 K HN 0.328 nan 8.250 nan 0.000 0.440 87 S N 0.400 115.982 115.700 -0.197 0.000 2.607 87 S HA -0.050 4.409 4.470 -0.018 0.000 0.224 87 S C 1.757 176.332 174.600 -0.042 0.000 0.969 87 S CA 0.864 58.943 58.200 -0.202 0.000 0.927 87 S CB -0.139 63.024 63.200 -0.062 0.000 0.772 87 S HN 0.257 nan 8.310 nan 0.000 0.533 88 S N 0.596 116.281 115.700 -0.025 0.000 2.522 88 S HA 0.126 4.585 4.470 -0.018 0.000 0.227 88 S C 0.652 175.412 174.600 0.266 0.000 0.986 88 S CA -0.016 58.246 58.200 0.104 0.000 0.929 88 S CB -1.212 62.001 63.200 0.021 0.000 0.769 88 S HN 0.506 nan 8.310 nan 0.000 0.529 89 F N -0.032 119.924 119.950 0.009 0.000 3.084 89 F HA -0.283 4.235 4.527 -0.015 0.000 0.286 89 F C 1.270 177.095 175.800 0.041 0.000 0.855 89 F CA 0.427 58.439 58.000 0.020 0.000 1.091 89 F CB -1.731 37.276 39.000 0.013 0.000 1.177 89 F HN 0.446 nan 8.300 nan 0.000 0.542 90 A N -1.248 121.669 122.820 0.162 0.000 2.508 90 A HA 0.475 4.784 4.320 -0.018 0.000 0.250 90 A C 0.901 178.610 177.584 0.208 0.000 1.208 90 A CA 0.716 52.871 52.037 0.197 0.000 0.960 90 A CB 0.214 19.330 19.000 0.192 0.000 1.099 90 A HN 0.366 nan 8.150 nan 0.000 0.542 91 T N -4.004 110.620 114.554 0.116 0.000 2.924 91 T HA 0.479 4.818 4.350 -0.018 0.000 0.291 91 T C 0.574 175.312 174.700 0.064 0.000 1.045 91 T CA -0.032 62.135 62.100 0.112 0.000 1.015 91 T CB 1.468 70.386 68.868 0.082 0.000 1.103 91 T HN 0.720 nan 8.240 nan 0.000 0.496 92 C N -0.004 119.338 119.300 0.070 0.000 3.484 92 C HA 0.631 5.081 4.460 -0.018 0.000 0.543 92 C C -0.064 174.952 174.990 0.045 0.000 1.395 92 C CA -0.323 58.720 59.018 0.040 0.000 2.412 92 C CB -0.513 27.244 27.740 0.027 0.000 3.532 92 C HN 0.678 nan 8.230 nan 0.000 0.584 93 V N 2.339 122.295 119.914 0.070 0.000 2.656 93 V HA 0.611 4.720 4.120 -0.018 0.000 0.307 93 V C -0.873 175.286 176.094 0.107 0.000 1.051 93 V CA -0.217 62.125 62.300 0.070 0.000 0.893 93 V CB 1.806 33.662 31.823 0.056 0.000 0.999 93 V HN 0.395 nan 8.190 nan 0.000 0.426 94 L N 4.822 126.105 121.223 0.100 0.000 2.404 94 L HA 0.660 4.989 4.340 -0.018 0.000 0.272 94 L C -0.917 175.972 176.870 0.033 0.000 0.980 94 L CA -0.655 54.275 54.840 0.150 0.000 0.836 94 L CB 2.100 44.294 42.059 0.225 0.000 1.238 94 L HN 0.355 nan 8.230 nan 0.000 0.408 95 V N 1.954 121.844 119.914 -0.039 0.000 2.459 95 V HA 0.648 4.757 4.120 -0.018 0.000 0.295 95 V C -0.112 175.623 176.094 -0.598 0.000 1.029 95 V CA -0.286 61.898 62.300 -0.194 0.000 0.874 95 V CB 1.894 33.680 31.823 -0.063 0.000 0.985 95 V HN 0.802 nan 8.190 nan 0.000 0.438 96 S N 2.495 117.787 115.700 -0.679 0.000 2.546 96 S HA 0.340 4.799 4.470 -0.018 0.000 0.274 96 S C 0.661 174.824 174.600 -0.729 0.000 1.121 96 S CA -0.486 57.095 58.200 -1.030 0.000 0.887 96 S CB 2.008 64.531 63.200 -1.128 0.000 1.094 96 S HN 0.807 nan 8.310 nan 0.000 0.474 97 E N 1.690 121.281 120.200 -1.015 0.000 2.147 97 E HA -0.200 4.140 4.350 -0.018 0.000 0.199 97 E C 0.878 177.330 176.600 -0.246 0.000 1.005 97 E CA 1.558 57.625 56.400 -0.555 0.000 0.810 97 E CB 0.040 29.548 29.700 -0.321 0.000 0.736 97 E HN 0.684 nan 8.360 nan 0.000 0.460 98 E N 0.703 120.766 120.200 -0.229 0.000 2.347 98 E HA -0.031 4.308 4.350 -0.018 0.000 0.196 98 E C -0.092 176.446 176.600 -0.104 0.000 1.008 98 E CA 0.509 56.834 56.400 -0.124 0.000 0.852 98 E CB 0.028 29.686 29.700 -0.069 0.000 0.783 98 E HN 0.290 nan 8.360 nan 0.000 0.505 99 D N 0.298 120.635 120.400 -0.104 0.000 2.391 99 D HA 0.070 4.699 4.640 -0.018 0.000 0.245 99 D C 0.813 177.136 176.300 0.038 0.000 1.069 99 D CA -0.276 53.704 54.000 -0.034 0.000 0.831 99 D CB 2.194 42.981 40.800 -0.021 0.000 1.204 99 D HN -0.133 nan 8.370 nan 0.000 0.503 100 K N 1.505 121.896 120.400 -0.015 0.000 2.032 100 K HA -0.113 4.196 4.320 -0.018 0.000 0.209 100 K C 0.346 176.958 176.600 0.020 0.000 1.048 100 K CA 1.104 57.350 56.287 -0.069 0.000 0.927 100 K CB 0.276 32.693 32.500 -0.139 0.000 0.712 100 K HN 0.483 nan 8.250 nan 0.000 0.441 101 H N -0.940 118.202 119.070 0.121 0.000 2.567 101 H HA 0.330 4.876 4.556 -0.016 0.000 0.345 101 H C -0.619 174.731 175.328 0.036 0.000 1.169 101 H CA -0.431 55.662 56.048 0.076 0.000 1.227 101 H CB 1.647 31.432 29.762 0.038 0.000 1.607 101 H HN 0.274 nan 8.280 nan 0.000 0.534 102 A N 2.462 125.368 122.820 0.144 0.000 2.520 102 A HA 0.144 4.454 4.320 -0.018 0.000 0.235 102 A C 0.213 177.836 177.584 0.064 0.000 1.065 102 A CA -0.131 51.941 52.037 0.059 0.000 0.764 102 A CB -0.212 18.810 19.000 0.038 0.000 1.002 102 A HN 0.402 nan 8.150 nan 0.000 0.502 103 I N 2.837 123.433 120.570 0.044 0.000 2.396 103 I HA 0.265 4.425 4.170 -0.018 0.000 0.292 103 I C 0.046 176.185 176.117 0.036 0.000 0.999 103 I CA -0.630 60.696 61.300 0.042 0.000 1.310 103 I CB 0.966 38.997 38.000 0.051 0.000 1.404 103 I HN 0.332 nan 8.210 nan 0.000 0.496 104 I N 6.365 126.948 120.570 0.022 0.000 2.362 104 I HA 0.290 4.450 4.170 -0.018 0.000 0.289 104 I C 0.169 176.289 176.117 0.005 0.000 0.994 104 I CA -0.848 60.460 61.300 0.014 0.000 1.158 104 I CB 1.388 39.390 38.000 0.003 0.000 1.315 104 I HN 0.074 nan 8.210 nan 0.000 0.451 105 V N 5.977 125.892 119.914 0.002 0.000 2.572 105 V HA -0.010 4.099 4.120 -0.018 0.000 0.291 105 V C 0.927 177.003 176.094 -0.029 0.000 1.039 105 V CA -0.550 61.738 62.300 -0.020 0.000 1.055 105 V CB 0.487 32.293 31.823 -0.029 0.000 0.969 105 V HN 0.928 nan 8.190 nan 0.000 0.482 106 E N 7.015 127.190 120.200 -0.041 0.000 2.568 106 E HA -0.063 4.276 4.350 -0.018 0.000 0.262 106 E C -1.898 174.685 176.600 -0.029 0.000 0.961 106 E CA -0.768 55.612 56.400 -0.034 0.000 0.945 106 E CB 0.391 30.069 29.700 -0.038 0.000 0.924 106 E HN 0.417 nan 8.360 nan 0.000 0.467 107 P HA -0.243 nan 4.420 nan 0.000 0.218 107 P C 0.465 177.777 177.300 0.020 0.000 1.146 107 P CA 1.502 64.605 63.100 0.005 0.000 0.820 107 P CB 0.113 31.818 31.700 0.008 0.000 0.778 108 E N -0.410 119.803 120.200 0.021 0.000 2.158 108 E HA -0.087 4.253 4.350 -0.018 0.000 0.191 108 E C 1.306 177.964 176.600 0.097 0.000 0.982 108 E CA 0.901 57.344 56.400 0.072 0.000 0.823 108 E CB -0.216 29.530 29.700 0.076 0.000 0.766 108 E HN 0.419 nan 8.360 nan 0.000 0.468 109 K N 0.767 121.116 120.400 -0.085 0.000 2.372 109 K HA 0.139 4.448 4.320 -0.018 0.000 0.200 109 K C 0.595 177.093 176.600 -0.171 0.000 1.022 109 K CA -0.245 55.810 56.287 -0.387 0.000 1.125 109 K CB 0.512 32.682 32.500 -0.550 0.000 0.855 109 K HN -0.135 nan 8.250 nan 0.000 0.524 110 R N 0.888 121.376 120.500 -0.020 0.000 2.442 110 R HA 0.132 4.461 4.340 -0.018 0.000 0.291 110 R C 0.055 176.394 176.300 0.065 0.000 1.069 110 R CA 0.067 56.176 56.100 0.015 0.000 1.022 110 R CB 0.661 30.972 30.300 0.018 0.000 0.976 110 R HN 0.197 nan 8.270 nan 0.000 0.443 111 G N 1.466 110.303 108.800 0.062 0.000 3.211 111 G HA2 0.165 4.115 3.960 -0.018 0.000 0.262 111 G HA3 0.165 4.115 3.960 -0.018 0.000 0.262 111 G C -0.391 174.520 174.900 0.019 0.000 1.352 111 G CA -0.607 44.537 45.100 0.073 0.000 1.004 111 G HN 0.645 nan 8.290 nan 0.000 0.559 112 K N -1.500 118.866 120.400 -0.058 0.000 2.426 112 K HA 0.228 4.537 4.320 -0.018 0.000 0.193 112 K C -0.654 175.774 176.600 -0.285 0.000 1.028 112 K CA 0.215 56.371 56.287 -0.219 0.000 1.047 112 K CB -0.008 32.286 32.500 -0.344 0.000 0.821 112 K HN 0.329 nan 8.250 nan 0.000 0.513 113 Y N 0.811 121.142 120.300 0.051 0.000 2.387 113 Y HA 0.373 4.912 4.550 -0.019 0.000 0.330 113 Y C -0.046 175.904 175.900 0.084 0.000 1.133 113 Y CA -1.270 56.871 58.100 0.068 0.000 1.152 113 Y CB 1.759 40.252 38.460 0.054 0.000 1.215 113 Y HN -0.311 nan 8.280 nan 0.000 0.466 114 V N 3.654 123.747 119.914 0.298 0.000 2.472 114 V HA 0.577 4.686 4.120 -0.018 0.000 0.290 114 V C -0.568 175.705 176.094 0.297 0.000 1.037 114 V CA -0.839 61.612 62.300 0.252 0.000 0.908 114 V CB 1.480 33.439 31.823 0.226 0.000 0.985 114 V HN 0.518 nan 8.190 nan 0.000 0.454 115 V N 2.842 122.917 119.914 0.268 0.000 2.638 115 V HA 0.439 4.548 4.120 -0.018 0.000 0.306 115 V C -0.521 175.785 176.094 0.354 0.000 1.052 115 V CA -0.491 61.986 62.300 0.296 0.000 0.885 115 V CB 1.919 33.887 31.823 0.242 0.000 0.999 115 V HN 0.975 nan 8.190 nan 0.000 0.424 116 C N 5.922 125.438 119.300 0.359 0.000 2.319 116 C HA 0.867 5.316 4.460 -0.018 0.000 0.323 116 C C -0.318 174.905 174.990 0.389 0.000 1.277 116 C CA -0.838 58.360 59.018 0.300 0.000 1.517 116 C CB -0.249 27.687 27.740 0.327 0.000 2.206 116 C HN 0.830 nan 8.230 nan 0.000 0.486 117 F N 0.503 120.538 119.950 0.143 0.000 2.599 117 F HA 0.720 5.238 4.527 -0.015 0.000 0.311 117 F C -0.869 174.926 175.800 -0.009 0.000 1.076 117 F CA -1.057 57.023 58.000 0.133 0.000 0.937 117 F CB 1.140 40.214 39.000 0.123 0.000 1.282 117 F HN 0.321 nan 8.300 nan 0.000 0.460 118 D N 3.714 124.277 120.400 0.271 0.000 2.461 118 D HA 0.359 4.988 4.640 -0.018 0.000 0.240 118 D C -1.971 174.490 176.300 0.269 0.000 1.094 118 D CA -2.526 51.562 54.000 0.147 0.000 0.868 118 D CB 2.100 43.042 40.800 0.238 0.000 1.062 118 D HN 0.291 nan 8.370 nan 0.000 0.530 119 P HA -0.037 nan 4.420 nan 0.000 0.219 119 P C 0.558 177.994 177.300 0.227 0.000 1.150 119 P CA 0.289 63.576 63.100 0.311 0.000 0.814 119 P CB 0.916 32.801 31.700 0.309 0.000 0.787 120 L N 0.404 121.732 121.223 0.176 0.000 2.511 120 L HA 0.355 4.684 4.340 -0.018 0.000 0.252 120 L C -0.587 176.363 176.870 0.134 0.000 1.542 120 L CA -0.812 54.128 54.840 0.166 0.000 0.822 120 L CB -0.018 42.108 42.059 0.111 0.000 1.050 120 L HN -0.237 nan 8.230 nan 0.000 0.516 121 D N 1.443 121.926 120.400 0.139 0.000 2.487 121 D HA 0.322 4.951 4.640 -0.018 0.000 0.243 121 D C 1.150 177.498 176.300 0.080 0.000 1.154 121 D CA 1.786 55.845 54.000 0.099 0.000 0.876 121 D CB 1.089 41.937 40.800 0.079 0.000 1.161 121 D HN 0.781 nan 8.370 nan 0.000 0.478 122 G N 2.467 111.307 108.800 0.066 0.000 2.201 122 G HA2 -0.318 3.631 3.960 -0.018 0.000 0.212 122 G HA3 -0.318 3.631 3.960 -0.018 0.000 0.212 122 G C 1.062 175.997 174.900 0.057 0.000 0.994 122 G CA 0.615 45.747 45.100 0.054 0.000 0.644 122 G HN 0.623 nan 8.290 nan 0.000 0.508 123 S N 1.131 116.869 115.700 0.063 0.000 2.507 123 S HA 0.026 4.485 4.470 -0.018 0.000 0.235 123 S C 2.458 177.086 174.600 0.047 0.000 0.988 123 S CA 1.741 59.974 58.200 0.055 0.000 0.944 123 S CB -0.279 62.954 63.200 0.054 0.000 0.762 123 S HN 1.715 nan 8.310 nan 0.000 0.526 124 S N 2.383 118.113 115.700 0.050 0.000 2.440 124 S HA -0.086 4.373 4.470 -0.018 0.000 0.238 124 S C 1.039 175.668 174.600 0.047 0.000 1.010 124 S CA 1.137 59.366 58.200 0.049 0.000 0.972 124 S CB -0.757 62.477 63.200 0.057 0.000 0.774 124 S HN 0.755 nan 8.310 nan 0.000 0.501 125 N N -0.108 118.620 118.700 0.046 0.000 2.282 125 N HA 0.429 5.158 4.740 -0.018 0.000 0.240 125 N C 0.769 176.300 175.510 0.036 0.000 1.182 125 N CA -0.057 53.018 53.050 0.041 0.000 0.874 125 N CB 0.293 38.805 38.487 0.042 0.000 1.126 125 N HN 0.287 nan 8.380 nan 0.000 0.516 126 I N 0.622 121.215 120.570 0.037 0.000 2.756 126 I HA -0.203 3.957 4.170 -0.018 0.000 0.262 126 I C 0.981 177.115 176.117 0.030 0.000 1.225 126 I CA 1.107 62.428 61.300 0.035 0.000 1.472 126 I CB 0.176 38.197 38.000 0.036 0.000 1.094 126 I HN 0.117 nan 8.210 nan 0.000 0.454 127 D N 0.394 120.812 120.400 0.030 0.000 2.172 127 D HA -0.241 4.388 4.640 -0.018 0.000 0.196 127 D C 2.019 178.333 176.300 0.023 0.000 0.999 127 D CA 1.705 55.722 54.000 0.028 0.000 0.856 127 D CB -0.261 40.557 40.800 0.029 0.000 0.934 127 D HN 0.594 nan 8.370 nan 0.000 0.453 128 C N -0.993 118.321 119.300 0.023 0.000 2.754 128 C HA 0.462 4.911 4.460 -0.018 0.000 0.276 128 C C 1.156 176.157 174.990 0.018 0.000 1.264 128 C CA -0.649 58.380 59.018 0.019 0.000 1.700 128 C CB -1.316 26.436 27.740 0.020 0.000 1.885 128 C HN 0.387 nan 8.230 nan 0.000 0.607 129 L N -0.545 120.690 121.223 0.020 0.000 3.898 129 L HA -0.147 4.182 4.340 -0.018 0.000 0.407 129 L C 0.576 177.461 176.870 0.024 0.000 1.207 129 L CA 0.237 55.090 54.840 0.021 0.000 0.931 129 L CB -2.206 39.861 42.059 0.014 0.000 2.014 129 L HN 0.498 nan 8.230 nan 0.000 0.858 130 V N 0.914 120.842 119.914 0.024 0.000 2.872 130 V HA 0.112 4.221 4.120 -0.018 0.000 0.307 130 V C 1.350 177.464 176.094 0.033 0.000 1.072 130 V CA 0.682 62.994 62.300 0.021 0.000 1.148 130 V CB 1.624 33.455 31.823 0.013 0.000 0.954 130 V HN 0.391 nan 8.190 nan 0.000 0.490 131 S N 4.866 120.582 115.700 0.027 0.000 2.573 131 S HA 0.263 4.723 4.470 -0.018 0.000 0.297 131 S C -0.162 174.470 174.600 0.054 0.000 1.280 131 S CA 0.261 58.487 58.200 0.043 0.000 1.061 131 S CB 0.599 63.806 63.200 0.011 0.000 0.812 131 S HN 1.178 nan 8.310 nan 0.000 0.500 132 V N 0.024 120.010 119.914 0.120 0.000 3.155 132 V HA 1.109 5.218 4.120 -0.018 0.000 0.313 132 V C 0.184 176.389 176.094 0.186 0.000 1.162 132 V CA -0.530 61.864 62.300 0.157 0.000 1.048 132 V CB 1.758 33.701 31.823 0.200 0.000 1.092 132 V HN 1.001 nan 8.190 nan 0.000 0.447 133 G N -0.662 108.245 108.800 0.178 0.000 2.646 133 G HA2 0.608 4.557 3.960 -0.018 0.000 0.291 133 G HA3 0.608 4.557 3.960 -0.018 0.000 0.291 133 G C -1.219 173.780 174.900 0.165 0.000 1.445 133 G CA -0.389 44.714 45.100 0.006 0.000 0.814 133 G HN 0.886 nan 8.290 nan 0.000 0.495 134 T N 1.212 115.837 114.554 0.118 0.000 2.779 134 T HA 0.604 4.943 4.350 -0.018 0.000 0.280 134 T C 0.086 174.941 174.700 0.258 0.000 0.987 134 T CA -0.157 62.087 62.100 0.239 0.000 0.966 134 T CB 0.911 69.949 68.868 0.283 0.000 0.933 134 T HN 0.415 nan 8.240 nan 0.000 0.442 135 I N 4.158 124.895 120.570 0.280 0.000 2.493 135 I HA 0.706 4.865 4.170 -0.018 0.000 0.298 135 I C -0.767 175.573 176.117 0.372 0.000 0.998 135 I CA -1.183 60.265 61.300 0.247 0.000 1.137 135 I CB 1.468 39.557 38.000 0.150 0.000 1.310 135 I HN 0.628 nan 8.210 nan 0.000 0.445 136 F N 2.220 122.256 119.950 0.143 0.000 2.619 136 F HA 0.903 5.418 4.527 -0.021 0.000 0.308 136 F C -0.503 175.323 175.800 0.042 0.000 1.097 136 F CA -0.926 57.151 58.000 0.129 0.000 0.953 136 F CB 1.560 40.596 39.000 0.060 0.000 1.287 136 F HN 0.454 nan 8.300 nan 0.000 0.446 137 G N 2.681 111.559 108.800 0.130 0.000 2.687 137 G HA2 0.684 4.633 3.960 -0.018 0.000 0.301 137 G HA3 0.684 4.633 3.960 -0.018 0.000 0.301 137 G C -1.861 172.981 174.900 -0.096 0.000 1.416 137 G CA -0.938 44.090 45.100 -0.120 0.000 1.005 137 G HN 0.785 nan 8.290 nan 0.000 0.509 138 I N 1.252 121.662 120.570 -0.266 0.000 2.404 138 I HA 0.474 4.633 4.170 -0.018 0.000 0.293 138 I C -0.990 174.924 176.117 -0.338 0.000 0.992 138 I CA -0.822 60.381 61.300 -0.162 0.000 1.149 138 I CB 1.816 39.745 38.000 -0.118 0.000 1.315 138 I HN 0.391 nan 8.210 nan 0.000 0.446 139 Y N 3.957 124.337 120.300 0.132 0.000 2.536 139 Y HA 0.515 5.053 4.550 -0.020 0.000 0.347 139 Y C 0.124 176.178 175.900 0.257 0.000 1.000 139 Y CA -0.893 57.292 58.100 0.141 0.000 1.051 139 Y CB 1.529 40.037 38.460 0.079 0.000 1.259 139 Y HN 0.400 nan 8.280 nan 0.000 0.468 140 R N 2.406 123.113 120.500 0.345 0.000 2.490 140 R HA 0.173 4.502 4.340 -0.018 0.000 0.280 140 R C -0.123 176.225 176.300 0.080 0.000 1.077 140 R CA -0.613 55.551 56.100 0.105 0.000 1.065 140 R CB 0.730 31.044 30.300 0.023 0.000 1.003 140 R HN 0.827 nan 8.270 nan 0.000 0.470 141 K N 3.144 123.539 120.400 -0.009 0.000 2.414 141 K HA -0.067 4.242 4.320 -0.018 0.000 0.272 141 K C 0.503 177.095 176.600 -0.014 0.000 0.993 141 K CA 0.186 56.471 56.287 -0.004 0.000 0.964 141 K CB 0.913 33.398 32.500 -0.024 0.000 0.925 141 K HN 0.495 nan 8.250 nan 0.000 0.487 142 K N 1.631 122.023 120.400 -0.014 0.000 2.202 142 K HA 0.059 4.368 4.320 -0.018 0.000 0.201 142 K C -0.146 176.444 176.600 -0.016 0.000 1.051 142 K CA 0.256 56.533 56.287 -0.016 0.000 0.977 142 K CB 0.352 32.837 32.500 -0.024 0.000 0.792 142 K HN 0.609 nan 8.250 nan 0.000 0.469 143 S N 0.353 116.042 115.700 -0.017 0.000 2.489 143 S HA 0.081 4.540 4.470 -0.018 0.000 0.291 143 S C 0.929 175.519 174.600 -0.016 0.000 1.151 143 S CA -0.434 57.757 58.200 -0.015 0.000 1.082 143 S CB 1.783 64.975 63.200 -0.014 0.000 1.019 143 S HN 0.428 nan 8.310 nan 0.000 0.492 144 T N 0.440 114.985 114.554 -0.015 0.000 2.788 144 T HA -0.087 4.252 4.350 -0.018 0.000 0.268 144 T C 0.282 174.975 174.700 -0.011 0.000 1.044 144 T CA 0.698 62.790 62.100 -0.014 0.000 1.139 144 T CB -0.509 68.352 68.868 -0.012 0.000 0.867 144 T HN 0.497 nan 8.240 nan 0.000 0.454 145 D N 3.051 123.445 120.400 -0.010 0.000 2.571 145 D HA 0.066 4.695 4.640 -0.018 0.000 0.231 145 D C 0.543 176.838 176.300 -0.008 0.000 1.133 145 D CA 0.328 54.323 54.000 -0.008 0.000 0.862 145 D CB 0.278 41.072 40.800 -0.008 0.000 1.179 145 D HN 0.768 nan 8.370 nan 0.000 0.474 146 E N 3.271 123.467 120.200 -0.007 0.000 2.892 146 E HA -0.092 4.247 4.350 -0.018 0.000 0.273 146 E C -2.112 174.484 176.600 -0.006 0.000 0.921 146 E CA -0.919 55.478 56.400 -0.006 0.000 0.968 146 E CB 0.280 29.976 29.700 -0.006 0.000 0.941 146 E HN 0.135 nan 8.360 nan 0.000 0.492 147 P HA 0.017 nan 4.420 nan 0.000 0.271 147 P C -0.955 176.343 177.300 -0.003 0.000 1.218 147 P CA -0.192 62.907 63.100 -0.002 0.000 0.780 147 P CB 1.326 33.029 31.700 0.004 0.000 0.901 148 S N -0.543 115.155 115.700 -0.003 0.000 2.705 148 S HA 0.197 4.656 4.470 -0.018 0.000 0.280 148 S C 0.999 175.599 174.600 0.000 0.000 1.174 148 S CA -0.650 57.548 58.200 -0.003 0.000 0.823 148 S CB 1.336 64.532 63.200 -0.008 0.000 1.162 148 S HN 0.459 nan 8.310 nan 0.000 0.487 149 E N 0.629 120.833 120.200 0.007 0.000 2.267 149 E HA -0.149 4.190 4.350 -0.018 0.000 0.197 149 E C 1.396 177.989 176.600 -0.012 0.000 0.998 149 E CA 1.235 57.642 56.400 0.011 0.000 0.830 149 E CB -0.205 29.522 29.700 0.044 0.000 0.751 149 E HN 0.608 nan 8.360 nan 0.000 0.491 150 K N 0.166 120.556 120.400 -0.016 0.000 2.288 150 K HA -0.087 4.223 4.320 -0.018 0.000 0.201 150 K C 1.382 177.950 176.600 -0.053 0.000 1.048 150 K CA 1.039 57.307 56.287 -0.032 0.000 0.956 150 K CB 0.193 32.679 32.500 -0.024 0.000 0.746 150 K HN 0.147 nan 8.250 nan 0.000 0.461 151 D N 0.436 120.810 120.400 -0.043 0.000 2.310 151 D HA -0.090 4.539 4.640 -0.018 0.000 0.212 151 D C 1.432 177.672 176.300 -0.099 0.000 0.965 151 D CA 0.711 54.679 54.000 -0.053 0.000 0.879 151 D CB 0.245 41.034 40.800 -0.017 0.000 0.921 151 D HN 0.218 nan 8.370 nan 0.000 0.510 152 A N 0.038 122.803 122.820 -0.092 0.000 2.147 152 A HA 0.106 4.415 4.320 -0.018 0.000 0.211 152 A C 1.369 178.828 177.584 -0.208 0.000 1.160 152 A CA -0.082 51.880 52.037 -0.125 0.000 0.781 152 A CB -0.044 18.929 19.000 -0.045 0.000 0.842 152 A HN 0.136 nan 8.150 nan 0.000 0.475 153 L N 1.698 122.822 121.223 -0.164 0.000 2.423 153 L HA 0.188 4.517 4.340 -0.018 0.000 0.249 153 L C -0.376 176.380 176.870 -0.189 0.000 1.276 153 L CA -0.032 54.718 54.840 -0.150 0.000 1.199 153 L CB -0.445 41.560 42.059 -0.090 0.000 1.407 153 L HN 0.441 nan 8.230 nan 0.000 0.410 154 Q N 2.147 121.758 119.800 -0.314 0.000 2.413 154 Q HA 0.526 4.855 4.340 -0.018 0.000 0.276 154 Q C -2.485 173.393 176.000 -0.203 0.000 1.099 154 Q CA -2.124 53.491 55.803 -0.313 0.000 0.814 154 Q CB 2.577 30.992 28.738 -0.538 0.000 1.379 154 Q HN 0.104 nan 8.270 nan 0.000 0.436 155 P HA -0.020 nan 4.420 nan 0.000 0.275 155 P C 0.401 177.795 177.300 0.156 0.000 1.228 155 P CA 0.096 63.215 63.100 0.033 0.000 0.786 155 P CB 0.760 32.482 31.700 0.037 0.000 0.927 156 G N 2.945 111.850 108.800 0.176 0.000 2.485 156 G HA2 -0.268 3.681 3.960 -0.018 0.000 0.221 156 G HA3 -0.268 3.681 3.960 -0.018 0.000 0.221 156 G C 1.495 176.519 174.900 0.206 0.000 1.115 156 G CA 0.231 45.462 45.100 0.218 0.000 0.751 156 G HN 0.428 nan 8.290 nan 0.000 0.567 157 R N 0.486 121.089 120.500 0.172 0.000 2.200 157 R HA -0.047 4.283 4.340 -0.018 0.000 0.234 157 R C 1.306 177.710 176.300 0.173 0.000 1.127 157 R CA 0.829 57.024 56.100 0.159 0.000 0.989 157 R CB -0.433 29.933 30.300 0.110 0.000 0.869 157 R HN 0.318 nan 8.270 nan 0.000 0.459 158 N N 0.399 119.234 118.700 0.225 0.000 2.383 158 N HA 0.058 4.787 4.740 -0.018 0.000 0.192 158 N C 0.196 175.839 175.510 0.222 0.000 1.141 158 N CA 0.099 53.301 53.050 0.255 0.000 0.851 158 N CB 0.148 38.800 38.487 0.276 0.000 0.976 158 N HN 0.117 nan 8.380 nan 0.000 0.465 159 L N 0.412 121.625 121.223 -0.016 0.000 2.455 159 L HA 0.045 4.374 4.340 -0.018 0.000 0.272 159 L C 1.509 178.198 176.870 -0.301 0.000 1.174 159 L CA -0.242 54.297 54.840 -0.501 0.000 0.869 159 L CB 1.118 42.630 42.059 -0.912 0.000 1.130 159 L HN -0.100 nan 8.230 nan 0.000 0.474 160 V N 3.001 122.759 119.914 -0.260 0.000 2.535 160 V HA 0.152 4.261 4.120 -0.018 0.000 0.246 160 V C 0.744 176.761 176.094 -0.129 0.000 1.045 160 V CA 1.396 63.649 62.300 -0.079 0.000 1.058 160 V CB 0.169 32.016 31.823 0.039 0.000 0.689 160 V HN 0.889 nan 8.190 nan 0.000 0.461 161 A N -1.534 121.097 122.820 -0.316 0.000 2.608 161 A HA 0.911 5.220 4.320 -0.018 0.000 0.292 161 A C -1.056 176.301 177.584 -0.379 0.000 1.066 161 A CA 0.127 52.030 52.037 -0.223 0.000 0.676 161 A CB 1.491 20.470 19.000 -0.035 0.000 1.277 161 A HN 0.907 nan 8.150 nan 0.000 0.413 162 A N -0.799 121.862 122.820 -0.266 0.000 2.566 162 A HA 1.059 5.368 4.320 -0.018 0.000 0.290 162 A C -0.052 177.211 177.584 -0.534 0.000 1.071 162 A CA 0.277 52.033 52.037 -0.469 0.000 0.658 162 A CB 0.617 19.354 19.000 -0.439 0.000 1.285 162 A HN 2.880 nan 8.150 nan 0.000 0.427 163 G N -1.392 106.797 108.800 -1.019 0.000 2.344 163 G HA2 0.678 4.627 3.960 -0.018 0.000 0.282 163 G HA3 0.678 4.627 3.960 -0.018 0.000 0.282 163 G C -1.480 172.968 174.900 -0.752 0.000 1.281 163 G CA 0.481 45.124 45.100 -0.761 0.000 0.877 163 G HN 2.338 nan 8.290 nan 0.000 0.494 164 Y N -2.376 117.741 120.300 -0.305 0.000 2.624 164 Y HA 0.844 5.383 4.550 -0.018 0.000 0.334 164 Y C -0.211 175.676 175.900 -0.022 0.000 1.155 164 Y CA -1.224 56.827 58.100 -0.081 0.000 1.046 164 Y CB 1.183 39.564 38.460 -0.131 0.000 1.316 164 Y HN 1.420 nan 8.280 nan 0.000 0.457 165 A N 2.527 125.401 122.820 0.089 0.000 2.292 165 A HA 0.681 4.990 4.320 -0.018 0.000 0.319 165 A C -1.653 175.734 177.584 -0.329 0.000 1.206 165 A CA -0.665 51.267 52.037 -0.174 0.000 0.835 165 A CB 1.084 19.948 19.000 -0.227 0.000 1.164 165 A HN 0.813 nan 8.150 nan 0.000 0.505 166 L N 3.095 124.141 121.223 -0.296 0.000 2.272 166 L HA 0.574 4.903 4.340 -0.018 0.000 0.289 166 L C -1.446 175.197 176.870 -0.377 0.000 1.032 166 L CA -0.379 54.267 54.840 -0.324 0.000 0.810 166 L CB 0.466 42.402 42.059 -0.205 0.000 1.205 166 L HN 0.560 nan 8.230 nan 0.000 0.422 167 Y N 5.356 125.679 120.300 0.038 0.000 2.907 167 Y HA 0.628 5.165 4.550 -0.020 0.000 0.332 167 Y C 0.947 176.855 175.900 0.012 0.000 1.211 167 Y CA -0.317 57.801 58.100 0.029 0.000 1.387 167 Y CB 0.176 38.656 38.460 0.035 0.000 1.396 167 Y HN 0.700 nan 8.280 nan 0.000 0.519 168 G N 0.469 109.317 108.800 0.080 0.000 3.075 168 G HA2 0.134 4.083 3.960 -0.018 0.000 0.156 168 G HA3 0.134 4.083 3.960 -0.018 0.000 0.156 168 G C 1.213 176.146 174.900 0.055 0.000 1.403 168 G CA 0.059 45.190 45.100 0.052 0.000 1.033 168 G HN 0.407 nan 8.290 nan 0.000 0.589 169 S N -0.529 115.194 115.700 0.038 0.000 2.383 169 S HA 0.263 4.722 4.470 -0.018 0.000 0.229 169 S C 1.053 175.674 174.600 0.035 0.000 1.030 169 S CA 1.485 59.706 58.200 0.034 0.000 1.002 169 S CB -0.386 62.832 63.200 0.030 0.000 0.829 169 S HN 1.338 nan 8.310 nan 0.000 0.467 170 A N -0.019 122.823 122.820 0.037 0.000 2.486 170 A HA 0.712 5.021 4.320 -0.018 0.000 0.289 170 A C -0.538 177.079 177.584 0.055 0.000 1.176 170 A CA -0.711 51.350 52.037 0.040 0.000 0.757 170 A CB 1.067 20.083 19.000 0.027 0.000 1.337 170 A HN 0.199 nan 8.150 nan 0.000 0.423 171 T N 1.609 116.209 114.554 0.077 0.000 2.749 171 T HA 0.546 4.885 4.350 -0.018 0.000 0.287 171 T C -0.350 174.423 174.700 0.122 0.000 0.970 171 T CA 0.172 62.346 62.100 0.123 0.000 0.980 171 T CB 0.264 69.266 68.868 0.223 0.000 0.924 171 T HN 0.587 nan 8.240 nan 0.000 0.456 172 M N 4.487 124.119 119.600 0.054 0.000 2.395 172 M HA 0.630 5.099 4.480 -0.018 0.000 0.307 172 M C -1.823 174.466 176.300 -0.019 0.000 1.091 172 M CA -1.021 54.309 55.300 0.050 0.000 0.919 172 M CB 1.751 34.284 32.600 -0.111 0.000 1.662 172 M HN 0.523 nan 8.290 nan 0.000 0.440 173 L N 5.430 126.651 121.223 -0.003 0.000 2.287 173 L HA 0.615 4.944 4.340 -0.018 0.000 0.287 173 L C -1.413 175.347 176.870 -0.183 0.000 1.022 173 L CA -0.685 54.014 54.840 -0.235 0.000 0.814 173 L CB 1.586 43.255 42.059 -0.650 0.000 1.217 173 L HN 0.553 nan 8.230 nan 0.000 0.420 174 V N 6.078 125.734 119.914 -0.431 0.000 2.370 174 V HA 0.345 4.454 4.120 -0.018 0.000 0.279 174 V C -0.292 175.624 176.094 -0.296 0.000 1.029 174 V CA -0.505 61.527 62.300 -0.447 0.000 0.870 174 V CB 1.446 32.723 31.823 -0.911 0.000 0.984 174 V HN 0.512 nan 8.190 nan 0.000 0.451 175 L N 5.470 126.655 121.223 -0.063 0.000 2.325 175 L HA 0.887 5.216 4.340 -0.018 0.000 0.281 175 L C 0.105 177.002 176.870 0.046 0.000 1.004 175 L CA -0.245 54.610 54.840 0.026 0.000 0.823 175 L CB 1.410 43.538 42.059 0.115 0.000 1.236 175 L HN 0.691 nan 8.230 nan 0.000 0.415 176 A N 6.581 129.440 122.820 0.065 0.000 2.288 176 A HA 0.872 5.181 4.320 -0.018 0.000 0.320 176 A C -0.524 177.233 177.584 0.290 0.000 1.217 176 A CA -0.486 51.633 52.037 0.137 0.000 0.840 176 A CB 0.709 19.784 19.000 0.125 0.000 1.179 176 A HN 0.828 nan 8.150 nan 0.000 0.504 177 M N 0.573 120.301 119.600 0.213 0.000 2.779 177 M HA 0.259 4.728 4.480 -0.018 0.000 0.277 177 M C 0.020 176.410 176.300 0.150 0.000 1.284 177 M CA -0.693 54.748 55.300 0.235 0.000 0.801 177 M CB 1.610 34.324 32.600 0.190 0.000 1.712 177 M HN 0.723 nan 8.290 nan 0.000 0.453 178 D N 0.573 121.059 120.400 0.144 0.000 2.149 178 D HA -0.179 4.450 4.640 -0.018 0.000 0.194 178 D C 1.799 178.129 176.300 0.051 0.000 1.001 178 D CA 1.927 55.977 54.000 0.084 0.000 0.849 178 D CB -0.112 40.735 40.800 0.079 0.000 0.939 178 D HN 0.706 nan 8.370 nan 0.000 0.449 179 C N -1.512 117.831 119.300 0.072 0.000 2.472 179 C HA 0.541 4.990 4.460 -0.018 0.000 0.278 179 C C 1.330 176.365 174.990 0.075 0.000 1.447 179 C CA 0.212 59.273 59.018 0.071 0.000 1.773 179 C CB -1.126 26.664 27.740 0.084 0.000 1.793 179 C HN 0.394 nan 8.230 nan 0.000 0.544 180 G N -0.543 108.293 108.800 0.060 0.000 2.298 180 G HA2 0.266 4.215 3.960 -0.018 0.000 0.309 180 G HA3 0.266 4.215 3.960 -0.018 0.000 0.309 180 G C -1.278 173.636 174.900 0.024 0.000 1.279 180 G CA -0.168 44.943 45.100 0.018 0.000 1.042 180 G HN 0.682 nan 8.290 nan 0.000 0.480 181 V N 1.124 121.028 119.914 -0.017 0.000 2.435 181 V HA 0.661 4.770 4.120 -0.018 0.000 0.290 181 V C -0.033 176.011 176.094 -0.084 0.000 1.030 181 V CA -0.659 61.618 62.300 -0.039 0.000 0.881 181 V CB 1.388 33.175 31.823 -0.060 0.000 0.983 181 V HN 0.708 nan 8.190 nan 0.000 0.445 182 N N 2.346 120.968 118.700 -0.129 0.000 2.225 182 N HA 0.653 5.382 4.740 -0.018 0.000 0.298 182 N C -1.349 173.929 175.510 -0.387 0.000 1.076 182 N CA -0.471 52.369 53.050 -0.350 0.000 0.792 182 N CB 1.931 40.037 38.487 -0.634 0.000 1.498 182 N HN 0.620 nan 8.380 nan 0.000 0.474 183 C N 1.707 120.695 119.300 -0.519 0.000 2.351 183 C HA 0.585 5.034 4.460 -0.018 0.000 0.326 183 C C -0.994 173.686 174.990 -0.517 0.000 1.272 183 C CA -0.869 57.945 59.018 -0.341 0.000 1.650 183 C CB -1.022 26.620 27.740 -0.163 0.000 2.257 183 C HN 0.598 nan 8.230 nan 0.000 0.505 184 F N 2.681 122.565 119.950 -0.110 0.000 2.477 184 F HA 0.530 5.046 4.527 -0.018 0.000 0.335 184 F C 0.195 176.083 175.800 0.147 0.000 1.130 184 F CA -0.779 57.222 58.000 0.002 0.000 0.948 184 F CB 1.243 40.239 39.000 -0.007 0.000 1.154 184 F HN 0.407 nan 8.300 nan 0.000 0.439 185 M N 4.067 123.816 119.600 0.248 0.000 2.185 185 M HA 0.379 4.848 4.480 -0.018 0.000 0.357 185 M C -0.973 175.411 176.300 0.140 0.000 1.260 185 M CA -0.726 54.681 55.300 0.179 0.000 1.124 185 M CB 0.698 33.339 32.600 0.067 0.000 1.600 185 M HN 0.526 nan 8.290 nan 0.000 0.467 186 L N 5.422 126.637 121.223 -0.013 0.000 2.418 186 L HA 0.249 4.578 4.340 -0.018 0.000 0.274 186 L C -0.681 176.068 176.870 -0.202 0.000 1.135 186 L CA 0.494 55.076 54.840 -0.429 0.000 0.870 186 L CB 0.071 41.797 42.059 -0.555 0.000 1.154 186 L HN 0.620 nan 8.230 nan 0.000 0.462 187 D N 7.378 127.662 120.400 -0.193 0.000 2.380 187 D HA 0.293 4.922 4.640 -0.018 0.000 0.230 187 D C -2.001 174.223 176.300 -0.127 0.000 1.154 187 D CA -2.081 51.853 54.000 -0.109 0.000 0.859 187 D CB 1.677 42.436 40.800 -0.068 0.000 1.045 187 D HN 0.372 nan 8.370 nan 0.000 0.495 188 P HA 0.091 nan 4.420 nan 0.000 0.241 188 P C 0.887 178.149 177.300 -0.065 0.000 1.191 188 P CA 0.219 63.264 63.100 -0.091 0.000 0.771 188 P CB 0.305 31.967 31.700 -0.064 0.000 0.929 189 A N 0.531 123.319 122.820 -0.053 0.000 2.015 189 A HA -0.071 4.238 4.320 -0.018 0.000 0.219 189 A C 1.900 179.460 177.584 -0.041 0.000 1.163 189 A CA 1.567 53.581 52.037 -0.038 0.000 0.646 189 A CB -1.104 17.879 19.000 -0.029 0.000 0.806 189 A HN 0.394 nan 8.150 nan 0.000 0.448 190 I N -6.674 113.864 120.570 -0.053 0.000 4.557 190 I HA 0.497 4.656 4.170 -0.018 0.000 0.333 190 I C 0.967 177.043 176.117 -0.067 0.000 1.332 190 I CA 0.312 61.582 61.300 -0.049 0.000 1.240 190 I CB 0.212 38.191 38.000 -0.036 0.000 1.312 190 I HN 0.316 nan 8.210 nan 0.000 0.457 191 G N 2.299 111.037 108.800 -0.104 0.000 2.353 191 G HA2 -0.255 3.694 3.960 -0.018 0.000 0.294 191 G HA3 -0.255 3.694 3.960 -0.018 0.000 0.294 191 G C -0.465 174.342 174.900 -0.156 0.000 1.077 191 G CA 0.648 45.663 45.100 -0.142 0.000 1.098 191 G HN 0.647 nan 8.290 nan 0.000 0.511 192 E N -0.918 119.162 120.200 -0.200 0.000 2.308 192 E HA 0.682 5.021 4.350 -0.018 0.000 0.275 192 E C -0.689 175.796 176.600 -0.193 0.000 0.890 192 E CA -1.003 55.320 56.400 -0.127 0.000 0.754 192 E CB 0.723 30.400 29.700 -0.038 0.000 1.207 192 E HN 0.097 nan 8.360 nan 0.000 0.426 193 F N 4.386 124.342 119.950 0.010 0.000 2.413 193 F HA 0.324 4.839 4.527 -0.020 0.000 0.359 193 F C 0.111 176.004 175.800 0.156 0.000 1.122 193 F CA -0.471 57.561 58.000 0.054 0.000 1.160 193 F CB 0.468 39.447 39.000 -0.036 0.000 1.146 193 F HN 0.296 nan 8.300 nan 0.000 0.514 194 I N 5.234 125.983 120.570 0.299 0.000 2.331 194 I HA 0.115 4.274 4.170 -0.018 0.000 0.292 194 I C -0.105 176.126 176.117 0.189 0.000 0.998 194 I CA -0.929 60.502 61.300 0.218 0.000 1.267 194 I CB 1.209 39.263 38.000 0.091 0.000 1.386 194 I HN 0.315 nan 8.210 nan 0.000 0.476 195 L N 8.805 130.090 121.223 0.104 0.000 2.530 195 L HA 0.065 4.395 4.340 -0.018 0.000 0.273 195 L C 0.802 177.536 176.870 -0.227 0.000 1.141 195 L CA 0.629 55.270 54.840 -0.331 0.000 0.905 195 L CB 0.529 42.395 42.059 -0.323 0.000 1.202 195 L HN 0.550 nan 8.230 nan 0.000 0.473 196 V N 0.045 119.798 119.914 -0.268 0.000 3.359 196 V HA 0.455 4.564 4.120 -0.018 0.000 0.245 196 V C -0.014 175.984 176.094 -0.160 0.000 1.247 196 V CA 0.111 62.321 62.300 -0.149 0.000 1.145 196 V CB 0.304 32.080 31.823 -0.080 0.000 0.906 196 V HN 0.674 nan 8.190 nan 0.000 0.464 197 D N 1.566 121.826 120.400 -0.234 0.000 2.593 197 D HA 0.473 5.102 4.640 -0.018 0.000 0.251 197 D C -0.963 175.186 176.300 -0.252 0.000 1.140 197 D CA -0.186 53.701 54.000 -0.188 0.000 0.855 197 D CB 2.382 43.101 40.800 -0.135 0.000 1.267 197 D HN 0.356 nan 8.370 nan 0.000 0.532 198 K N 0.817 121.110 120.400 -0.178 0.000 2.138 198 K HA 0.158 4.467 4.320 -0.018 0.000 0.263 198 K C -0.243 176.302 176.600 -0.092 0.000 0.965 198 K CA -0.720 55.473 56.287 -0.156 0.000 0.868 198 K CB 1.236 33.686 32.500 -0.085 0.000 1.083 198 K HN 0.247 nan 8.250 nan 0.000 0.443 199 D N 1.628 121.989 120.400 -0.065 0.000 2.829 199 D HA -0.167 4.462 4.640 -0.018 0.000 0.219 199 D C -0.841 175.434 176.300 -0.041 0.000 1.239 199 D CA 0.375 54.359 54.000 -0.025 0.000 0.685 199 D CB -0.553 40.253 40.800 0.009 0.000 0.950 199 D HN 0.120 nan 8.370 nan 0.000 0.398 200 V N 2.880 122.756 119.914 -0.063 0.000 2.637 200 V HA 0.142 4.251 4.120 -0.018 0.000 0.296 200 V C 0.870 176.939 176.094 -0.042 0.000 1.046 200 V CA 0.279 62.543 62.300 -0.059 0.000 1.066 200 V CB 1.421 33.199 31.823 -0.075 0.000 0.968 200 V HN 0.157 nan 8.190 nan 0.000 0.483 201 K N 4.790 125.170 120.400 -0.032 0.000 2.378 201 K HA 0.521 4.830 4.320 -0.018 0.000 0.252 201 K C -0.486 176.104 176.600 -0.017 0.000 0.931 201 K CA -0.727 55.546 56.287 -0.023 0.000 0.794 201 K CB 2.861 35.351 32.500 -0.016 0.000 1.181 201 K HN 0.586 nan 8.250 nan 0.000 0.425 202 I N 1.797 122.361 120.570 -0.011 0.000 2.779 202 I HA 0.017 4.176 4.170 -0.018 0.000 0.285 202 I C 0.352 176.475 176.117 0.011 0.000 1.134 202 I CA -0.122 61.178 61.300 0.000 0.000 1.398 202 I CB 0.634 38.639 38.000 0.008 0.000 1.404 202 I HN 0.351 nan 8.210 nan 0.000 0.587 203 K N 5.488 125.901 120.400 0.020 0.000 2.485 203 K HA -0.057 4.252 4.320 -0.018 0.000 0.277 203 K C 0.878 177.497 176.600 0.033 0.000 0.990 203 K CA 0.146 56.447 56.287 0.024 0.000 0.994 203 K CB 0.594 33.109 32.500 0.026 0.000 0.906 203 K HN 0.506 nan 8.250 nan 0.000 0.488 204 K N 1.928 122.347 120.400 0.030 0.000 2.103 204 K HA -0.160 4.149 4.320 -0.018 0.000 0.207 204 K C 0.173 176.809 176.600 0.061 0.000 1.048 204 K CA 1.609 57.920 56.287 0.040 0.000 0.930 204 K CB 0.215 32.735 32.500 0.033 0.000 0.716 204 K HN 0.338 nan 8.250 nan 0.000 0.444 205 K N -0.638 119.798 120.400 0.059 0.000 2.535 205 K HA 0.276 4.585 4.320 -0.018 0.000 0.251 205 K C -0.964 175.663 176.600 0.046 0.000 0.942 205 K CA -0.568 55.770 56.287 0.085 0.000 0.798 205 K CB 1.988 34.543 32.500 0.091 0.000 1.267 205 K HN 0.185 nan 8.250 nan 0.000 0.434 206 G N 1.570 110.406 108.800 0.060 0.000 2.795 206 G HA2 0.394 4.343 3.960 -0.018 0.000 0.267 206 G HA3 0.394 4.343 3.960 -0.018 0.000 0.267 206 G C -0.434 174.276 174.900 -0.316 0.000 1.362 206 G CA -0.450 44.625 45.100 -0.042 0.000 1.048 206 G HN 0.578 nan 8.290 nan 0.000 0.547 207 K N -0.849 119.291 120.400 -0.434 0.000 2.564 207 K HA 0.361 4.670 4.320 -0.018 0.000 0.201 207 K C -0.721 175.580 176.600 -0.498 0.000 1.086 207 K CA 0.070 55.855 56.287 -0.836 0.000 1.062 207 K CB 0.728 32.962 32.500 -0.443 0.000 0.849 207 K HN 0.261 nan 8.250 nan 0.000 0.529 208 I N 1.124 121.630 120.570 -0.106 0.000 2.619 208 I HA 0.301 4.460 4.170 -0.018 0.000 0.292 208 I C -0.973 175.394 176.117 0.416 0.000 1.100 208 I CA -1.356 60.033 61.300 0.149 0.000 1.043 208 I CB 1.600 39.639 38.000 0.066 0.000 1.239 208 I HN -0.006 nan 8.210 nan 0.000 0.420 209 Y N 3.064 123.554 120.300 0.317 0.000 2.509 209 Y HA 0.825 5.364 4.550 -0.019 0.000 0.341 209 Y C -0.522 175.492 175.900 0.191 0.000 1.038 209 Y CA -1.220 57.028 58.100 0.246 0.000 1.089 209 Y CB 1.879 40.438 38.460 0.165 0.000 1.241 209 Y HN 0.404 nan 8.280 nan 0.000 0.468 210 S N 5.053 120.923 115.700 0.284 0.000 2.789 210 S HA 0.750 5.209 4.470 -0.018 0.000 0.286 210 S C -1.392 173.309 174.600 0.169 0.000 1.153 210 S CA -0.619 57.740 58.200 0.265 0.000 1.084 210 S CB -0.135 63.327 63.200 0.437 0.000 1.036 210 S HN 1.050 nan 8.310 nan 0.000 0.484 211 L N 2.377 123.580 121.223 -0.033 0.000 2.775 211 L HA 0.696 5.025 4.340 -0.018 0.000 0.263 211 L C -1.158 175.094 176.870 -1.030 0.000 1.017 211 L CA -1.105 53.427 54.840 -0.514 0.000 0.891 211 L CB 1.501 43.368 42.059 -0.319 0.000 1.482 211 L HN 0.432 nan 8.230 nan 0.000 0.410 212 N N 1.426 119.420 118.700 -1.176 0.000 2.466 212 N HA 0.091 4.821 4.740 -0.018 0.000 0.263 212 N C 0.322 175.724 175.510 -0.179 0.000 1.178 212 N CA 0.331 52.938 53.050 -0.739 0.000 0.983 212 N CB 0.428 38.628 38.487 -0.478 0.000 1.331 212 N HN 0.783 nan 8.380 nan 0.000 0.500 213 E N 1.288 121.432 120.200 -0.093 0.000 2.482 213 E HA -0.025 4.314 4.350 -0.018 0.000 0.196 213 E C 1.475 177.990 176.600 -0.141 0.000 1.047 213 E CA 0.139 56.575 56.400 0.060 0.000 0.869 213 E CB 0.193 29.962 29.700 0.114 0.000 0.836 213 E HN 0.701 nan 8.360 nan 0.000 0.520 214 G N 0.447 109.126 108.800 -0.203 0.000 2.470 214 G HA2 -0.228 3.721 3.960 -0.018 0.000 0.220 214 G HA3 -0.228 3.721 3.960 -0.018 0.000 0.220 214 G C 0.758 175.491 174.900 -0.278 0.000 1.121 214 G CA 0.383 45.333 45.100 -0.251 0.000 0.766 214 G HN 0.240 nan 8.290 nan 0.000 0.553 215 Y N 1.121 121.274 120.300 -0.245 0.000 2.496 215 Y HA 0.474 5.011 4.550 -0.021 0.000 0.313 215 Y C 2.338 177.765 175.900 -0.789 0.000 1.184 215 Y CA -0.925 56.985 58.100 -0.317 0.000 1.275 215 Y CB -0.483 37.901 38.460 -0.127 0.000 1.103 215 Y HN 0.230 nan 8.280 nan 0.000 0.513 216 A N 0.663 123.013 122.820 -0.783 0.000 1.903 216 A HA -0.301 4.008 4.320 -0.018 0.000 0.219 216 A C 2.446 179.673 177.584 -0.594 0.000 1.191 216 A CA 2.031 53.427 52.037 -1.068 0.000 0.638 216 A CB -0.477 18.235 19.000 -0.481 0.000 0.823 216 A HN 0.431 nan 8.150 nan 0.000 0.451 217 K N -0.840 119.386 120.400 -0.291 0.000 2.228 217 K HA -0.235 4.075 4.320 -0.018 0.000 0.205 217 K C 0.374 176.922 176.600 -0.087 0.000 1.045 217 K CA 1.906 58.112 56.287 -0.134 0.000 0.931 217 K CB -0.218 32.237 32.500 -0.075 0.000 0.727 217 K HN 0.456 nan 8.250 nan 0.000 0.458 218 D N -0.615 119.724 120.400 -0.101 0.000 2.379 218 D HA 0.036 4.665 4.640 -0.018 0.000 0.208 218 D C 0.017 176.395 176.300 0.129 0.000 1.065 218 D CA -0.014 53.986 54.000 -0.001 0.000 0.848 218 D CB 0.025 40.812 40.800 -0.022 0.000 0.949 218 D HN -0.027 nan 8.370 nan 0.000 0.509 219 F N 1.870 121.817 119.950 -0.004 0.000 2.602 219 F HA 0.031 4.546 4.527 -0.020 0.000 0.367 219 F C 1.303 177.092 175.800 -0.018 0.000 1.126 219 F CA -1.261 56.732 58.000 -0.011 0.000 1.321 219 F CB -0.156 38.841 39.000 -0.005 0.000 1.094 219 F HN -0.162 nan 8.300 nan 0.000 0.594 220 D N 4.907 125.403 120.400 0.160 0.000 2.488 220 D HA 0.043 4.673 4.640 -0.018 0.000 0.238 220 D C -1.472 174.819 176.300 -0.015 0.000 1.138 220 D CA -0.935 53.091 54.000 0.043 0.000 0.873 220 D CB 0.964 41.777 40.800 0.021 0.000 1.183 220 D HN 0.126 nan 8.370 nan 0.000 0.458 221 P HA -0.231 nan 4.420 nan 0.000 0.217 221 P C 0.780 177.770 177.300 -0.517 0.000 1.148 221 P CA 1.350 64.357 63.100 -0.155 0.000 0.828 221 P CB -0.022 31.657 31.700 -0.034 0.000 0.783 222 A N -0.502 121.896 122.820 -0.703 0.000 1.969 222 A HA -0.073 4.237 4.320 -0.018 0.000 0.218 222 A C 2.395 179.823 177.584 -0.260 0.000 1.169 222 A CA 1.421 53.003 52.037 -0.757 0.000 0.635 222 A CB -1.428 17.231 19.000 -0.568 0.000 0.810 222 A HN 0.079 nan 8.150 nan 0.000 0.445 223 V N -0.593 119.261 119.914 -0.100 0.000 2.379 223 V HA -0.176 3.933 4.120 -0.018 0.000 0.245 223 V C 2.697 178.763 176.094 -0.047 0.000 1.044 223 V CA 2.315 64.594 62.300 -0.036 0.000 1.036 223 V CB -1.175 30.484 31.823 -0.274 0.000 0.664 223 V HN 0.562 nan 8.190 nan 0.000 0.453 224 T N -0.408 114.157 114.554 0.018 0.000 2.684 224 T HA -0.273 4.066 4.350 -0.018 0.000 0.267 224 T C 1.899 176.630 174.700 0.052 0.000 1.036 224 T CA 2.036 64.209 62.100 0.121 0.000 1.148 224 T CB -0.223 68.726 68.868 0.136 0.000 0.863 224 T HN 0.585 nan 8.240 nan 0.000 0.436 225 E N -0.526 119.675 120.200 0.002 0.000 2.072 225 E HA -0.149 4.190 4.350 -0.018 0.000 0.191 225 E C 2.037 178.656 176.600 0.031 0.000 0.985 225 E CA 0.821 57.240 56.400 0.031 0.000 0.801 225 E CB -0.179 29.575 29.700 0.089 0.000 0.750 225 E HN 0.608 nan 8.360 nan 0.000 0.452 226 Y N 1.235 121.490 120.300 -0.076 0.000 2.097 226 Y HA -0.261 4.279 4.550 -0.018 0.000 0.282 226 Y C 2.076 177.880 175.900 -0.160 0.000 1.152 226 Y CA 1.622 59.677 58.100 -0.074 0.000 1.136 226 Y CB -0.200 38.285 38.460 0.042 0.000 0.975 226 Y HN 0.074 nan 8.280 nan 0.000 0.498 227 I N 0.394 120.859 120.570 -0.175 0.000 2.226 227 I HA -0.300 3.860 4.170 -0.018 0.000 0.245 227 I C 2.288 178.225 176.117 -0.300 0.000 1.100 227 I CA 1.284 62.350 61.300 -0.390 0.000 1.374 227 I CB -1.557 36.324 38.000 -0.198 0.000 1.057 227 I HN 0.341 nan 8.210 nan 0.000 0.413 228 Q N 0.778 120.523 119.800 -0.091 0.000 2.112 228 Q HA -0.204 4.125 4.340 -0.018 0.000 0.206 228 Q C 2.376 178.383 176.000 0.012 0.000 0.987 228 Q CA 1.586 57.420 55.803 0.053 0.000 0.858 228 Q CB -0.506 28.266 28.738 0.057 0.000 0.905 228 Q HN 0.511 nan 8.270 nan 0.000 0.420 229 R N 0.127 120.533 120.500 -0.156 0.000 2.189 229 R HA -0.067 4.262 4.340 -0.018 0.000 0.223 229 R C 2.036 178.144 176.300 -0.321 0.000 1.092 229 R CA 0.709 56.687 56.100 -0.203 0.000 0.989 229 R CB 0.090 30.233 30.300 -0.262 0.000 0.876 229 R HN 0.077 nan 8.270 nan 0.000 0.457 230 K N 0.801 120.900 120.400 -0.502 0.000 2.098 230 K HA -0.036 4.273 4.320 -0.018 0.000 0.203 230 K C 1.760 178.221 176.600 -0.232 0.000 1.051 230 K CA 1.240 57.200 56.287 -0.545 0.000 0.957 230 K CB 0.079 32.061 32.500 -0.863 0.000 0.738 230 K HN 0.163 nan 8.250 nan 0.000 0.447 231 K N -0.303 119.946 120.400 -0.251 0.000 2.137 231 K HA 0.060 4.369 4.320 -0.018 0.000 0.202 231 K C 0.231 176.464 176.600 -0.611 0.000 1.052 231 K CA 0.688 56.735 56.287 -0.399 0.000 0.961 231 K CB 0.142 32.325 32.500 -0.530 0.000 0.741 231 K HN -0.031 nan 8.250 nan 0.000 0.452 232 F N 1.709 121.630 119.950 -0.048 0.000 2.453 232 F HA 0.299 4.815 4.527 -0.018 0.000 0.358 232 F C -2.542 173.231 175.800 -0.045 0.000 1.129 232 F CA -2.858 55.123 58.000 -0.031 0.000 1.200 232 F CB 0.914 39.897 39.000 -0.028 0.000 1.431 232 F HN -0.274 nan 8.300 nan 0.000 0.503 233 P HA 0.149 nan 4.420 nan 0.000 0.271 233 P C -2.034 175.298 177.300 0.053 0.000 1.233 233 P CA -1.179 61.942 63.100 0.035 0.000 0.764 233 P CB 0.644 32.367 31.700 0.038 0.000 0.825 234 P HA -0.128 nan 4.420 nan 0.000 0.225 234 P C 0.727 178.044 177.300 0.029 0.000 1.148 234 P CA 1.258 64.377 63.100 0.031 0.000 0.779 234 P CB -0.004 31.706 31.700 0.018 0.000 0.780 235 D N -1.855 118.563 120.400 0.031 0.000 2.363 235 D HA -0.021 4.608 4.640 -0.018 0.000 0.214 235 D C 0.514 176.833 176.300 0.032 0.000 1.093 235 D CA -0.221 53.797 54.000 0.030 0.000 0.837 235 D CB -0.897 39.922 40.800 0.032 0.000 0.948 235 D HN 0.113 nan 8.370 nan 0.000 0.507 236 N N 0.090 118.812 118.700 0.037 0.000 2.909 236 N HA -0.214 4.515 4.740 -0.018 0.000 0.242 236 N C -0.042 175.489 175.510 0.034 0.000 0.975 236 N CA 0.578 53.650 53.050 0.036 0.000 0.921 236 N CB -1.187 37.317 38.487 0.029 0.000 1.112 236 N HN 0.417 nan 8.380 nan 0.000 0.581 237 S N -0.132 115.593 115.700 0.040 0.000 2.617 237 S HA 0.545 5.004 4.470 -0.018 0.000 0.255 237 S C 0.586 175.211 174.600 0.043 0.000 1.318 237 S CA -0.042 58.183 58.200 0.043 0.000 0.978 237 S CB 1.273 64.510 63.200 0.061 0.000 0.961 237 S HN 0.462 nan 8.310 nan 0.000 0.582 238 A N 1.503 124.345 122.820 0.037 0.000 2.409 238 A HA 0.573 4.882 4.320 -0.018 0.000 0.262 238 A C -2.223 175.400 177.584 0.066 0.000 1.113 238 A CA -1.533 50.520 52.037 0.027 0.000 0.790 238 A CB -0.983 18.017 19.000 -0.000 0.000 1.046 238 A HN 0.678 nan 8.150 nan 0.000 0.496 239 P HA 0.046 nan 4.420 nan 0.000 0.266 239 P C -0.649 176.770 177.300 0.198 0.000 1.193 239 P CA 0.361 63.516 63.100 0.093 0.000 0.770 239 P CB 0.092 31.783 31.700 -0.015 0.000 0.836 240 Y N 0.739 121.058 120.300 0.032 0.000 2.480 240 Y HA 0.313 4.851 4.550 -0.019 0.000 0.338 240 Y C 1.739 177.686 175.900 0.077 0.000 1.220 240 Y CA 0.240 58.398 58.100 0.096 0.000 1.430 240 Y CB -0.306 38.299 38.460 0.241 0.000 1.311 240 Y HN 0.396 nan 8.280 nan 0.000 0.575 241 G N 0.597 109.459 108.800 0.103 0.000 2.572 241 G HA2 0.510 4.460 3.960 -0.018 0.000 0.261 241 G HA3 0.510 4.460 3.960 -0.018 0.000 0.261 241 G C -1.086 173.729 174.900 -0.141 0.000 1.197 241 G CA -0.283 44.815 45.100 -0.004 0.000 0.870 241 G HN 0.817 nan 8.290 nan 0.000 0.548 242 A N 1.311 123.974 122.820 -0.261 0.000 2.331 242 A HA 0.835 5.144 4.320 -0.018 0.000 0.320 242 A C -0.093 177.363 177.584 -0.213 0.000 1.138 242 A CA -0.742 50.975 52.037 -0.533 0.000 0.790 242 A CB 1.225 19.884 19.000 -0.568 0.000 1.206 242 A HN 0.510 nan 8.150 nan 0.000 0.470 243 R N 0.879 121.297 120.500 -0.137 0.000 2.621 243 R HA 0.477 4.806 4.340 -0.018 0.000 0.284 243 R C -2.222 174.172 176.300 0.156 0.000 0.998 243 R CA -0.502 55.610 56.100 0.021 0.000 0.895 243 R CB 1.697 32.026 30.300 0.048 0.000 1.195 243 R HN 0.775 nan 8.270 nan 0.000 0.450 244 Y N 1.904 122.212 120.300 0.014 0.000 2.301 244 Y HA 0.145 4.683 4.550 -0.019 0.000 0.334 244 Y C 0.283 176.223 175.900 0.068 0.000 1.158 244 Y CA -0.403 57.736 58.100 0.066 0.000 1.266 244 Y CB 0.878 39.369 38.460 0.053 0.000 1.153 244 Y HN 0.336 nan 8.280 nan 0.000 0.453 245 V N 3.558 123.312 119.914 -0.266 0.000 2.453 245 V HA 0.019 4.128 4.120 -0.018 0.000 0.247 245 V C 1.729 177.631 176.094 -0.320 0.000 1.048 245 V CA 2.284 64.460 62.300 -0.207 0.000 1.049 245 V CB -0.684 31.058 31.823 -0.135 0.000 0.672 245 V HN 1.250 nan 8.190 nan 0.000 0.457 246 G N -0.115 108.274 108.800 -0.685 0.000 2.159 246 G HA2 -0.216 3.733 3.960 -0.018 0.000 0.227 246 G HA3 -0.216 3.733 3.960 -0.018 0.000 0.227 246 G C 0.329 175.136 174.900 -0.156 0.000 0.986 246 G CA 0.293 45.104 45.100 -0.482 0.000 0.651 246 G HN 0.688 nan 8.290 nan 0.000 0.523 247 S N -0.215 115.382 115.700 -0.171 0.000 2.605 247 S HA 0.649 5.108 4.470 -0.018 0.000 0.308 247 S C 1.266 175.786 174.600 -0.134 0.000 1.113 247 S CA 0.236 58.386 58.200 -0.084 0.000 1.049 247 S CB 1.127 64.289 63.200 -0.062 0.000 1.001 247 S HN 0.375 nan 8.310 nan 0.000 0.480 248 M N 4.873 124.407 119.600 -0.110 0.000 2.132 248 M HA -0.034 4.435 4.480 -0.018 0.000 0.263 248 M C 1.182 177.244 176.300 -0.397 0.000 1.065 248 M CA 1.884 57.044 55.300 -0.234 0.000 1.122 248 M CB -0.271 32.258 32.600 -0.119 0.000 1.365 248 M HN 0.656 nan 8.290 nan 0.000 0.411 249 V N 0.936 120.660 119.914 -0.316 0.000 2.343 249 V HA -0.249 3.860 4.120 -0.018 0.000 0.247 249 V C 2.704 178.574 176.094 -0.374 0.000 1.051 249 V CA 1.882 63.909 62.300 -0.455 0.000 1.036 249 V CB -1.410 30.212 31.823 -0.335 0.000 0.654 249 V HN 0.629 nan 8.190 nan 0.000 0.451 250 A N -0.285 122.400 122.820 -0.225 0.000 1.883 250 A HA -0.263 4.046 4.320 -0.018 0.000 0.217 250 A C 2.073 179.567 177.584 -0.150 0.000 1.186 250 A CA 2.124 54.079 52.037 -0.135 0.000 0.624 250 A CB -0.582 18.360 19.000 -0.096 0.000 0.822 250 A HN 0.555 nan 8.150 nan 0.000 0.444 251 D N -0.431 119.827 120.400 -0.236 0.000 2.103 251 D HA -0.071 4.558 4.640 -0.018 0.000 0.199 251 D C 2.177 178.299 176.300 -0.297 0.000 0.978 251 D CA 1.467 55.339 54.000 -0.214 0.000 0.829 251 D CB -0.341 40.346 40.800 -0.189 0.000 0.981 251 D HN 0.198 nan 8.370 nan 0.000 0.464 252 V N 0.972 120.567 119.914 -0.532 0.000 2.332 252 V HA -0.264 3.845 4.120 -0.018 0.000 0.248 252 V C 2.376 178.332 176.094 -0.231 0.000 1.055 252 V CA 1.781 63.816 62.300 -0.443 0.000 1.038 252 V CB -0.633 30.854 31.823 -0.560 0.000 0.651 252 V HN 0.227 nan 8.190 nan 0.000 0.450 253 H N 0.497 119.375 119.070 -0.320 0.000 2.352 253 H HA -0.171 4.374 4.556 -0.018 0.000 0.299 253 H C 2.467 177.723 175.328 -0.120 0.000 1.097 253 H CA 2.314 58.291 56.048 -0.118 0.000 1.311 253 H CB -0.155 29.582 29.762 -0.041 0.000 1.377 253 H HN 0.233 nan 8.280 nan 0.000 0.504 254 R N -0.471 119.904 120.500 -0.208 0.000 2.081 254 R HA -0.125 4.204 4.340 -0.018 0.000 0.235 254 R C 1.839 178.047 176.300 -0.154 0.000 1.131 254 R CA 1.912 57.858 56.100 -0.256 0.000 0.960 254 R CB -0.348 29.896 30.300 -0.094 0.000 0.856 254 R HN 0.399 nan 8.270 nan 0.000 0.436 255 T N 1.814 116.326 114.554 -0.069 0.000 2.759 255 T HA -0.183 4.156 4.350 -0.018 0.000 0.269 255 T C 1.687 176.372 174.700 -0.025 0.000 1.042 255 T CA 1.360 63.465 62.100 0.008 0.000 1.140 255 T CB -0.214 68.679 68.868 0.042 0.000 0.864 255 T HN 0.186 nan 8.240 nan 0.000 0.455 256 L N 0.902 122.066 121.223 -0.097 0.000 2.044 256 L HA 0.050 4.379 4.340 -0.018 0.000 0.205 256 L C 2.425 179.214 176.870 -0.135 0.000 1.075 256 L CA 1.398 56.184 54.840 -0.090 0.000 0.747 256 L CB -0.528 41.492 42.059 -0.065 0.000 0.903 256 L HN 0.049 nan 8.230 nan 0.000 0.435 257 V N -1.309 118.433 119.914 -0.286 0.000 2.379 257 V HA -0.224 3.885 4.120 -0.018 0.000 0.245 257 V C 1.968 178.031 176.094 -0.051 0.000 1.044 257 V CA 1.510 63.629 62.300 -0.301 0.000 1.036 257 V CB -0.551 30.890 31.823 -0.637 0.000 0.664 257 V HN 0.442 nan 8.190 nan 0.000 0.453 258 Y N -0.245 119.998 120.300 -0.094 0.000 2.498 258 Y HA 0.532 5.072 4.550 -0.018 0.000 0.259 258 Y C 1.350 177.225 175.900 -0.042 0.000 1.086 258 Y CA 0.055 58.118 58.100 -0.062 0.000 1.287 258 Y CB -0.028 38.398 38.460 -0.056 0.000 1.146 258 Y HN 0.319 nan 8.280 nan 0.000 0.523 259 G N -0.430 108.446 108.800 0.126 0.000 2.756 259 G HA2 0.359 4.308 3.960 -0.018 0.000 0.678 259 G HA3 0.359 4.308 3.960 -0.018 0.000 0.678 259 G C 0.184 175.153 174.900 0.115 0.000 1.349 259 G CA -0.264 44.890 45.100 0.090 0.000 0.847 259 G HN 1.123 nan 8.290 nan 0.000 0.548 260 G N -1.126 107.756 108.800 0.136 0.000 2.384 260 G HA2 0.400 4.349 3.960 -0.018 0.000 0.200 260 G HA3 0.400 4.349 3.960 -0.018 0.000 0.200 260 G C -0.482 174.562 174.900 0.240 0.000 1.205 260 G CA 0.176 45.408 45.100 0.221 0.000 1.116 260 G HN 2.213 nan 8.290 nan 0.000 0.547 261 I N -0.367 120.378 120.570 0.292 0.000 2.722 261 I HA 0.727 4.886 4.170 -0.018 0.000 0.295 261 I C -1.526 174.758 176.117 0.278 0.000 1.161 261 I CA -1.171 60.277 61.300 0.247 0.000 1.032 261 I CB 1.836 39.977 38.000 0.235 0.000 1.244 261 I HN 0.779 nan 8.210 nan 0.000 0.421 262 F N 8.081 128.066 119.950 0.058 0.000 2.507 262 F HA 0.739 5.253 4.527 -0.021 0.000 0.325 262 F C -1.932 173.860 175.800 -0.014 0.000 1.116 262 F CA -0.626 57.413 58.000 0.065 0.000 0.930 262 F CB 1.404 40.444 39.000 0.065 0.000 1.146 262 F HN 0.170 nan 8.300 nan 0.000 0.447 263 L N 7.273 128.004 121.223 -0.819 0.000 2.376 263 L HA 0.353 4.682 4.340 -0.018 0.000 0.275 263 L C -1.529 174.870 176.870 -0.786 0.000 0.987 263 L CA -0.567 53.851 54.840 -0.704 0.000 0.828 263 L CB 1.642 43.382 42.059 -0.532 0.000 1.249 263 L HN 0.583 nan 8.230 nan 0.000 0.409 264 Y N 4.903 124.868 120.300 -0.558 0.000 2.658 264 Y HA 0.469 5.010 4.550 -0.014 0.000 0.362 264 Y C -2.442 173.351 175.900 -0.177 0.000 1.017 264 Y CA -2.357 55.578 58.100 -0.275 0.000 1.134 264 Y CB 0.798 39.198 38.460 -0.099 0.000 1.144 264 Y HN 0.383 nan 8.280 nan 0.000 0.655 265 P HA 0.374 nan 4.420 nan 0.000 0.280 265 P C -0.727 176.587 177.300 0.024 0.000 1.272 265 P CA -0.541 62.514 63.100 -0.077 0.000 0.819 265 P CB 1.231 32.824 31.700 -0.178 0.000 1.122 266 A N 1.625 124.472 122.820 0.045 0.000 2.440 266 A HA 0.346 4.655 4.320 -0.018 0.000 0.251 266 A C 0.539 178.159 177.584 0.060 0.000 1.089 266 A CA -0.348 51.726 52.037 0.062 0.000 0.779 266 A CB -0.727 18.319 19.000 0.077 0.000 1.022 266 A HN 0.721 nan 8.150 nan 0.000 0.492 267 N N 1.144 119.873 118.700 0.047 0.000 2.653 267 N HA 0.372 5.101 4.740 -0.018 0.000 0.294 267 N C -0.027 175.502 175.510 0.032 0.000 1.305 267 N CA -0.911 52.168 53.050 0.049 0.000 0.827 267 N CB 1.388 39.912 38.487 0.062 0.000 1.415 267 N HN 0.428 nan 8.380 nan 0.000 0.546 268 K N 0.186 120.602 120.400 0.027 0.000 2.283 268 K HA -0.013 4.296 4.320 -0.018 0.000 0.202 268 K C 1.511 178.116 176.600 0.008 0.000 1.048 268 K CA 1.178 57.476 56.287 0.018 0.000 0.948 268 K CB 0.054 32.563 32.500 0.016 0.000 0.742 268 K HN 0.421 nan 8.250 nan 0.000 0.458 269 K N -0.215 120.184 120.400 -0.002 0.000 2.103 269 K HA 0.031 4.340 4.320 -0.018 0.000 0.204 269 K C 0.100 176.693 176.600 -0.013 0.000 1.052 269 K CA 0.795 57.074 56.287 -0.013 0.000 0.945 269 K CB 0.347 32.828 32.500 -0.032 0.000 0.722 269 K HN -0.132 nan 8.250 nan 0.000 0.443 270 S N 1.511 117.204 115.700 -0.011 0.000 2.399 270 S HA 0.178 4.637 4.470 -0.018 0.000 0.215 270 S C -2.232 172.379 174.600 0.018 0.000 1.456 270 S CA -1.062 57.138 58.200 0.001 0.000 1.199 270 S CB 1.560 64.759 63.200 -0.002 0.000 1.063 270 S HN 0.051 nan 8.310 nan 0.000 0.476 271 P HA 0.015 nan 4.420 nan 0.000 0.233 271 P C -0.011 177.309 177.300 0.032 0.000 1.167 271 P CA 0.778 63.896 63.100 0.030 0.000 0.770 271 P CB -0.060 31.655 31.700 0.025 0.000 0.837 272 N N -0.402 118.311 118.700 0.023 0.000 2.401 272 N HA 0.330 5.059 4.740 -0.018 0.000 0.264 272 N C 0.700 176.219 175.510 0.015 0.000 1.238 272 N CA 0.150 53.209 53.050 0.016 0.000 0.889 272 N CB 0.670 39.160 38.487 0.006 0.000 1.196 272 N HN 0.022 nan 8.380 nan 0.000 0.511 273 G N 1.622 110.445 108.800 0.038 0.000 2.633 273 G HA2 -0.368 3.581 3.960 -0.018 0.000 0.263 273 G HA3 -0.368 3.581 3.960 -0.018 0.000 0.263 273 G C 0.357 175.272 174.900 0.026 0.000 1.310 273 G CA 0.416 45.557 45.100 0.068 0.000 0.914 273 G HN 0.337 nan 8.290 nan 0.000 0.569 274 K N -1.401 118.971 120.400 -0.047 0.000 2.443 274 K HA 0.284 4.593 4.320 -0.018 0.000 0.200 274 K C 1.385 177.848 176.600 -0.228 0.000 1.278 274 K CA -0.198 56.006 56.287 -0.139 0.000 0.925 274 K CB 0.126 32.544 32.500 -0.137 0.000 1.225 274 K HN 0.494 nan 8.250 nan 0.000 0.514 275 L N 3.139 124.152 121.223 -0.351 0.000 2.476 275 L HA 0.131 4.460 4.340 -0.018 0.000 0.264 275 L C 0.337 177.110 176.870 -0.162 0.000 1.224 275 L CA -0.342 54.349 54.840 -0.248 0.000 0.821 275 L CB 0.278 42.208 42.059 -0.215 0.000 1.101 275 L HN 0.113 nan 8.230 nan 0.000 0.488 276 R N 1.650 122.040 120.500 -0.185 0.000 2.265 276 R HA 0.155 4.484 4.340 -0.018 0.000 0.319 276 R C 0.679 176.766 176.300 -0.355 0.000 1.006 276 R CA -0.663 55.245 56.100 -0.320 0.000 0.880 276 R CB 1.218 31.164 30.300 -0.590 0.000 1.077 276 R HN 0.487 nan 8.270 nan 0.000 0.454 277 L N 3.777 124.836 121.223 -0.274 0.000 1.989 277 L HA -0.159 4.170 4.340 -0.018 0.000 0.211 277 L C 1.845 178.603 176.870 -0.187 0.000 1.071 277 L CA 1.898 56.631 54.840 -0.179 0.000 0.749 277 L CB -0.356 41.634 42.059 -0.114 0.000 0.890 277 L HN 0.638 nan 8.230 nan 0.000 0.431 278 L N -1.323 119.731 121.223 -0.281 0.000 2.027 278 L HA -0.181 4.148 4.340 -0.018 0.000 0.206 278 L C 1.803 178.668 176.870 -0.009 0.000 1.074 278 L CA 1.552 56.328 54.840 -0.107 0.000 0.745 278 L CB -0.470 41.561 42.059 -0.048 0.000 0.898 278 L HN 0.551 nan 8.230 nan 0.000 0.433 279 Y N -3.519 116.803 120.300 0.037 0.000 2.612 279 Y HA 0.401 4.942 4.550 -0.015 0.000 0.250 279 Y C 1.376 177.299 175.900 0.039 0.000 1.175 279 Y CA -0.569 57.561 58.100 0.050 0.000 1.205 279 Y CB -0.205 38.274 38.460 0.032 0.000 1.201 279 Y HN 0.034 nan 8.280 nan 0.000 0.532 280 E N -0.584 119.580 120.200 -0.060 0.000 3.203 280 E HA 0.095 4.435 4.350 -0.018 0.000 0.200 280 E C 1.318 177.898 176.600 -0.033 0.000 1.089 280 E CA 0.724 57.113 56.400 -0.019 0.000 1.430 280 E CB -0.177 29.498 29.700 -0.041 0.000 1.328 280 E HN 0.328 nan 8.360 nan 0.000 0.580 281 C N 1.235 120.501 119.300 -0.057 0.000 2.466 281 C HA 0.036 4.485 4.460 -0.018 0.000 0.278 281 C C 2.363 177.357 174.990 0.007 0.000 1.288 281 C CA 0.727 59.736 59.018 -0.016 0.000 1.722 281 C CB -1.154 26.571 27.740 -0.024 0.000 2.017 281 C HN 0.445 nan 8.230 nan 0.000 0.488 282 N N 1.172 119.875 118.700 0.005 0.000 2.058 282 N HA -0.109 4.620 4.740 -0.018 0.000 0.191 282 N C -1.024 174.511 175.510 0.042 0.000 1.037 282 N CA 1.401 54.476 53.050 0.041 0.000 0.848 282 N CB -0.753 37.776 38.487 0.070 0.000 1.021 282 N HN 0.373 nan 8.380 nan 0.000 0.422 283 P HA -0.145 nan 4.420 nan 0.000 0.215 283 P C 1.138 178.465 177.300 0.045 0.000 1.153 283 P CA 1.255 64.334 63.100 -0.036 0.000 0.853 283 P CB 0.088 31.731 31.700 -0.095 0.000 0.788 284 M N -1.264 118.354 119.600 0.029 0.000 2.229 284 M HA -0.042 4.427 4.480 -0.018 0.000 0.264 284 M C 2.072 178.405 176.300 0.055 0.000 1.063 284 M CA 1.631 56.949 55.300 0.030 0.000 1.114 284 M CB -1.925 30.649 32.600 -0.043 0.000 1.387 284 M HN -0.099 nan 8.290 nan 0.000 0.420 285 A N -1.084 121.775 122.820 0.066 0.000 1.897 285 A HA -0.182 4.128 4.320 -0.018 0.000 0.215 285 A C 2.164 179.801 177.584 0.087 0.000 1.181 285 A CA 1.016 53.093 52.037 0.067 0.000 0.620 285 A CB -1.021 18.018 19.000 0.064 0.000 0.821 285 A HN 0.472 nan 8.150 nan 0.000 0.443 286 Y N 0.634 120.924 120.300 -0.016 0.000 2.145 286 Y HA -0.197 4.343 4.550 -0.018 0.000 0.286 286 Y C 2.350 178.236 175.900 -0.024 0.000 1.145 286 Y CA 2.006 60.091 58.100 -0.025 0.000 1.148 286 Y CB -0.280 38.148 38.460 -0.054 0.000 0.981 286 Y HN 0.073 nan 8.280 nan 0.000 0.507 287 V N 0.316 120.289 119.914 0.100 0.000 2.252 287 V HA -0.428 3.681 4.120 -0.018 0.000 0.249 287 V C 2.460 178.531 176.094 -0.037 0.000 1.056 287 V CA 2.232 64.542 62.300 0.017 0.000 1.022 287 V CB -0.736 31.154 31.823 0.112 0.000 0.641 287 V HN 0.458 nan 8.190 nan 0.000 0.445 288 M N -0.587 119.013 119.600 -0.001 0.000 2.082 288 M HA -0.221 4.248 4.480 -0.018 0.000 0.258 288 M C 2.210 178.482 176.300 -0.047 0.000 1.069 288 M CA 1.823 57.117 55.300 -0.010 0.000 1.102 288 M CB -1.283 31.324 32.600 0.012 0.000 1.336 288 M HN 0.469 nan 8.290 nan 0.000 0.404 289 E N -0.409 119.744 120.200 -0.078 0.000 2.072 289 E HA -0.162 4.177 4.350 -0.018 0.000 0.191 289 E C 1.984 178.496 176.600 -0.146 0.000 0.985 289 E CA 0.746 57.087 56.400 -0.099 0.000 0.801 289 E CB 0.020 29.663 29.700 -0.094 0.000 0.750 289 E HN 0.376 nan 8.360 nan 0.000 0.452 290 K N 0.231 120.484 120.400 -0.245 0.000 2.211 290 K HA -0.055 4.254 4.320 -0.018 0.000 0.203 290 K C 1.623 178.151 176.600 -0.119 0.000 1.050 290 K CA 0.753 56.905 56.287 -0.226 0.000 0.945 290 K CB 0.001 32.296 32.500 -0.342 0.000 0.732 290 K HN 0.022 nan 8.250 nan 0.000 0.451 291 A N 0.257 123.023 122.820 -0.090 0.000 2.302 291 A HA 0.324 4.633 4.320 -0.018 0.000 0.219 291 A C 1.231 178.794 177.584 -0.035 0.000 1.243 291 A CA 0.715 52.721 52.037 -0.052 0.000 0.856 291 A CB -0.303 18.675 19.000 -0.037 0.000 0.893 291 A HN 0.349 nan 8.150 nan 0.000 0.491 292 G N -1.785 106.991 108.800 -0.040 0.000 2.148 292 G HA2 -0.090 3.859 3.960 -0.018 0.000 0.254 292 G HA3 -0.090 3.859 3.960 -0.018 0.000 0.254 292 G C 0.743 175.638 174.900 -0.008 0.000 0.981 292 G CA 0.498 45.585 45.100 -0.022 0.000 0.670 292 G HN 1.324 nan 8.290 nan 0.000 0.528 293 G N -1.205 107.590 108.800 -0.009 0.000 2.583 293 G HA2 0.785 4.735 3.960 -0.018 0.000 0.280 293 G HA3 0.785 4.735 3.960 -0.018 0.000 0.280 293 G C -0.101 174.801 174.900 0.005 0.000 1.376 293 G CA -0.671 44.434 45.100 0.007 0.000 1.043 293 G HN 0.437 nan 8.290 nan 0.000 0.538 294 M N -0.757 118.852 119.600 0.015 0.000 2.593 294 M HA 0.617 5.086 4.480 -0.018 0.000 0.290 294 M C -0.925 175.382 176.300 0.011 0.000 1.244 294 M CA -0.817 54.489 55.300 0.011 0.000 0.857 294 M CB 2.870 35.479 32.600 0.015 0.000 1.738 294 M HN 0.626 nan 8.290 nan 0.000 0.461 295 A N 1.290 124.114 122.820 0.007 0.000 2.414 295 A HA 0.717 5.026 4.320 -0.018 0.000 0.286 295 A C -0.913 176.665 177.584 -0.011 0.000 1.073 295 A CA -0.574 51.465 52.037 0.003 0.000 0.727 295 A CB 1.670 20.684 19.000 0.023 0.000 1.215 295 A HN 0.730 nan 8.150 nan 0.000 0.430 296 T N 0.205 114.736 114.554 -0.039 0.000 2.924 296 T HA 0.562 4.901 4.350 -0.018 0.000 0.291 296 T C 1.274 175.926 174.700 -0.079 0.000 1.045 296 T CA 0.436 62.504 62.100 -0.054 0.000 1.015 296 T CB 1.309 70.145 68.868 -0.054 0.000 1.103 296 T HN 1.094 nan 8.240 nan 0.000 0.496 297 T N -0.157 114.348 114.554 -0.082 0.000 3.081 297 T HA 0.418 4.757 4.350 -0.018 0.000 0.255 297 T C 1.569 176.175 174.700 -0.157 0.000 1.113 297 T CA 0.963 63.012 62.100 -0.086 0.000 1.082 297 T CB -0.051 68.787 68.868 -0.051 0.000 0.939 297 T HN 1.328 nan 8.240 nan 0.000 0.506 298 G N 2.032 110.673 108.800 -0.264 0.000 2.659 298 G HA2 -0.280 3.669 3.960 -0.018 0.000 0.202 298 G HA3 -0.280 3.669 3.960 -0.018 0.000 0.202 298 G C 0.892 175.360 174.900 -0.720 0.000 1.186 298 G CA 0.477 45.127 45.100 -0.749 0.000 0.783 298 G HN 0.639 nan 8.290 nan 0.000 0.521 299 K N 1.793 122.025 120.400 -0.280 0.000 2.137 299 K HA 0.241 4.550 4.320 -0.018 0.000 0.202 299 K C 0.900 177.476 176.600 -0.041 0.000 1.052 299 K CA 1.609 57.862 56.287 -0.056 0.000 0.961 299 K CB -0.018 32.505 32.500 0.037 0.000 0.741 299 K HN 0.683 nan 8.250 nan 0.000 0.452 300 E N -0.777 119.391 120.200 -0.053 0.000 2.454 300 E HA 0.447 4.786 4.350 -0.018 0.000 0.279 300 E C -1.600 174.983 176.600 -0.028 0.000 1.029 300 E CA -1.130 55.255 56.400 -0.025 0.000 0.831 300 E CB 0.981 30.678 29.700 -0.005 0.000 1.405 300 E HN 0.090 nan 8.360 nan 0.000 0.463 301 A N 1.127 123.941 122.820 -0.010 0.000 2.520 301 A HA 0.214 4.523 4.320 -0.018 0.000 0.245 301 A C 1.199 178.786 177.584 0.005 0.000 1.072 301 A CA -0.236 51.801 52.037 -0.001 0.000 0.761 301 A CB 0.289 19.297 19.000 0.012 0.000 1.004 301 A HN 0.504 nan 8.150 nan 0.000 0.499 302 V N 3.450 123.367 119.914 0.005 0.000 2.380 302 V HA -0.294 3.815 4.120 -0.018 0.000 0.251 302 V C 2.294 178.407 176.094 0.031 0.000 1.063 302 V CA 2.402 64.709 62.300 0.012 0.000 1.055 302 V CB -0.913 30.920 31.823 0.016 0.000 0.657 302 V HN 0.832 nan 8.190 nan 0.000 0.455 303 L N -0.346 120.906 121.223 0.048 0.000 2.362 303 L HA -0.107 4.222 4.340 -0.018 0.000 0.219 303 L C 1.912 178.820 176.870 0.064 0.000 1.134 303 L CA 0.937 55.822 54.840 0.075 0.000 0.807 303 L CB -0.518 41.602 42.059 0.101 0.000 0.927 303 L HN 0.347 nan 8.230 nan 0.000 0.447 304 D N -0.653 119.772 120.400 0.042 0.000 2.333 304 D HA 0.033 4.662 4.640 -0.018 0.000 0.208 304 D C 0.823 177.137 176.300 0.022 0.000 0.984 304 D CA 0.314 54.333 54.000 0.033 0.000 0.873 304 D CB 0.325 41.140 40.800 0.024 0.000 0.935 304 D HN -0.004 nan 8.370 nan 0.000 0.521 305 V N 2.076 122.000 119.914 0.017 0.000 2.673 305 V HA -0.034 4.075 4.120 -0.018 0.000 0.303 305 V C 0.765 176.860 176.094 0.001 0.000 1.046 305 V CA 0.242 62.545 62.300 0.006 0.000 1.126 305 V CB 0.898 32.720 31.823 -0.001 0.000 0.934 305 V HN 0.000 nan 8.190 nan 0.000 0.487 306 I N 7.172 127.738 120.570 -0.007 0.000 2.330 306 I HA 0.333 4.492 4.170 -0.018 0.000 0.286 306 I C -2.153 173.948 176.117 -0.027 0.000 1.025 306 I CA -1.748 59.541 61.300 -0.018 0.000 1.197 306 I CB 1.542 39.534 38.000 -0.014 0.000 1.358 306 I HN 0.497 nan 8.210 nan 0.000 0.467 307 P HA 0.198 nan 4.420 nan 0.000 0.275 307 P C 0.574 177.848 177.300 -0.042 0.000 1.228 307 P CA -0.253 62.819 63.100 -0.046 0.000 0.786 307 P CB 0.841 32.501 31.700 -0.066 0.000 0.927 308 T N -3.770 110.764 114.554 -0.033 0.000 2.959 308 T HA 0.172 4.511 4.350 -0.018 0.000 0.254 308 T C 0.103 174.789 174.700 -0.023 0.000 1.003 308 T CA 0.073 62.158 62.100 -0.025 0.000 0.950 308 T CB 0.081 68.941 68.868 -0.013 0.000 1.090 308 T HN 0.316 nan 8.240 nan 0.000 0.503 309 D N 1.013 121.395 120.400 -0.029 0.000 2.787 309 D HA 0.319 4.948 4.640 -0.018 0.000 0.246 309 D C 1.267 177.528 176.300 -0.065 0.000 1.150 309 D CA -0.725 53.260 54.000 -0.026 0.000 0.864 309 D CB 2.205 43.005 40.800 0.001 0.000 1.481 309 D HN 0.290 nan 8.370 nan 0.000 0.509 310 I N 0.910 121.409 120.570 -0.118 0.000 2.567 310 I HA -0.101 4.059 4.170 -0.018 0.000 0.257 310 I C 0.740 176.688 176.117 -0.281 0.000 1.184 310 I CA 1.004 62.172 61.300 -0.221 0.000 1.451 310 I CB -0.095 37.729 38.000 -0.293 0.000 1.089 310 I HN 0.245 nan 8.210 nan 0.000 0.441 311 H N 2.306 121.393 119.070 0.028 0.000 2.505 311 H HA 0.244 4.801 4.556 0.003 0.000 0.286 311 H C 0.336 175.642 175.328 -0.035 0.000 1.072 311 H CA -0.273 55.797 56.048 0.037 0.000 1.141 311 H CB -0.053 29.739 29.762 0.050 0.000 1.550 311 H HN 0.632 nan 8.280 nan 0.000 0.547 312 Q N 1.013 120.819 119.800 0.010 0.000 2.417 312 Q HA 0.280 4.609 4.340 -0.018 0.000 0.241 312 Q C -0.426 175.539 176.000 -0.059 0.000 1.008 312 Q CA -0.318 55.475 55.803 -0.016 0.000 0.901 312 Q CB 1.445 30.167 28.738 -0.026 0.000 1.259 312 Q HN 0.158 nan 8.270 nan 0.000 0.489 313 R N 0.179 120.652 120.500 -0.044 0.000 2.643 313 R HA 0.794 5.123 4.340 -0.018 0.000 0.272 313 R C -1.084 175.186 176.300 -0.050 0.000 0.995 313 R CA -0.407 55.657 56.100 -0.060 0.000 1.032 313 R CB 1.873 32.148 30.300 -0.042 0.000 1.126 313 R HN 0.780 nan 8.270 nan 0.000 0.505 314 A N 2.033 124.821 122.820 -0.053 0.000 2.486 314 A HA 0.607 4.916 4.320 -0.018 0.000 0.300 314 A C -2.692 174.885 177.584 -0.012 0.000 1.048 314 A CA -1.895 50.123 52.037 -0.031 0.000 0.696 314 A CB 1.592 20.570 19.000 -0.038 0.000 1.278 314 A HN 0.394 nan 8.150 nan 0.000 0.405 315 P HA 0.382 nan 4.420 nan 0.000 0.272 315 P C -0.756 176.542 177.300 -0.004 0.000 1.223 315 P CA -0.167 62.942 63.100 0.014 0.000 0.784 315 P CB 1.139 32.841 31.700 0.004 0.000 0.923 316 V N 4.105 124.018 119.914 -0.003 0.000 2.711 316 V HA 0.547 4.656 4.120 -0.018 0.000 0.304 316 V C -1.474 174.556 176.094 -0.107 0.000 1.097 316 V CA -0.579 61.715 62.300 -0.010 0.000 0.906 316 V CB 1.398 33.272 31.823 0.086 0.000 1.015 316 V HN 0.251 nan 8.190 nan 0.000 0.427 317 I N 7.977 128.446 120.570 -0.168 0.000 2.478 317 I HA 0.729 4.888 4.170 -0.018 0.000 0.287 317 I C -0.740 175.297 176.117 -0.133 0.000 1.042 317 I CA -0.278 60.837 61.300 -0.307 0.000 1.067 317 I CB 1.770 39.354 38.000 -0.694 0.000 1.233 317 I HN 0.675 nan 8.210 nan 0.000 0.431 318 L N 4.157 125.367 121.223 -0.022 0.000 2.491 318 L HA 1.169 5.499 4.340 -0.018 0.000 0.254 318 L C 0.002 176.920 176.870 0.080 0.000 1.048 318 L CA -0.372 54.496 54.840 0.046 0.000 0.855 318 L CB 1.494 43.612 42.059 0.097 0.000 1.466 318 L HN 0.789 nan 8.230 nan 0.000 0.409 319 G N -0.641 108.199 108.800 0.068 0.000 2.236 319 G HA2 0.133 4.082 3.960 -0.018 0.000 0.231 319 G HA3 0.133 4.082 3.960 -0.018 0.000 0.231 319 G C -1.084 173.858 174.900 0.070 0.000 1.334 319 G CA -0.378 44.773 45.100 0.083 0.000 1.137 319 G HN 0.874 nan 8.290 nan 0.000 0.482 320 S N 3.268 119.023 115.700 0.092 0.000 2.537 320 S HA 0.360 4.819 4.470 -0.018 0.000 0.286 320 S C -0.781 173.869 174.600 0.083 0.000 1.299 320 S CA 0.014 58.265 58.200 0.085 0.000 1.067 320 S CB 1.614 64.880 63.200 0.109 0.000 0.864 320 S HN 0.520 nan 8.310 nan 0.000 0.494 321 P HA -0.175 nan 4.420 nan 0.000 0.215 321 P C 0.704 178.049 177.300 0.074 0.000 1.163 321 P CA 1.314 64.447 63.100 0.056 0.000 0.894 321 P CB 0.048 31.772 31.700 0.041 0.000 0.791 322 D N -0.734 119.718 120.400 0.087 0.000 2.218 322 D HA -0.123 4.506 4.640 -0.018 0.000 0.204 322 D C 1.634 178.024 176.300 0.149 0.000 0.976 322 D CA 0.941 55.005 54.000 0.106 0.000 0.853 322 D CB -0.564 40.299 40.800 0.105 0.000 0.939 322 D HN 0.232 nan 8.370 nan 0.000 0.481 323 D N -0.367 120.137 120.400 0.174 0.000 2.149 323 D HA -0.037 4.592 4.640 -0.018 0.000 0.206 323 D C 2.280 178.681 176.300 0.168 0.000 0.967 323 D CA 0.350 54.494 54.000 0.240 0.000 0.848 323 D CB 0.012 40.990 40.800 0.298 0.000 0.998 323 D HN 0.060 nan 8.370 nan 0.000 0.474 324 V N 1.618 121.591 119.914 0.097 0.000 2.358 324 V HA -0.184 3.925 4.120 -0.018 0.000 0.246 324 V C 2.681 178.828 176.094 0.089 0.000 1.047 324 V CA 1.034 63.363 62.300 0.049 0.000 1.035 324 V CB -0.413 31.423 31.823 0.022 0.000 0.658 324 V HN 0.172 nan 8.190 nan 0.000 0.452 325 L N -0.193 121.080 121.223 0.083 0.000 2.083 325 L HA -0.219 4.110 4.340 -0.018 0.000 0.209 325 L C 2.599 179.519 176.870 0.083 0.000 1.083 325 L CA 1.957 56.840 54.840 0.072 0.000 0.752 325 L CB -0.509 41.587 42.059 0.062 0.000 0.899 325 L HN 0.440 nan 8.230 nan 0.000 0.433 326 E N 0.074 120.351 120.200 0.128 0.000 2.077 326 E HA -0.289 4.050 4.350 -0.018 0.000 0.193 326 E C 2.113 178.810 176.600 0.162 0.000 0.989 326 E CA 1.393 57.899 56.400 0.177 0.000 0.800 326 E CB -0.113 29.754 29.700 0.278 0.000 0.746 326 E HN 0.412 nan 8.360 nan 0.000 0.452 327 F N 0.801 120.658 119.950 -0.156 0.000 2.186 327 F HA -0.085 4.432 4.527 -0.017 0.000 0.299 327 F C 1.748 177.449 175.800 -0.165 0.000 1.090 327 F CA 1.054 58.772 58.000 -0.471 0.000 1.307 327 F CB -0.015 38.458 39.000 -0.878 0.000 1.019 327 F HN -0.007 nan 8.300 nan 0.000 0.489 328 L N 0.315 121.477 121.223 -0.100 0.000 2.109 328 L HA -0.179 4.150 4.340 -0.018 0.000 0.207 328 L C 2.579 179.403 176.870 -0.077 0.000 1.086 328 L CA 1.375 56.145 54.840 -0.117 0.000 0.760 328 L CB -0.670 41.389 42.059 0.000 0.000 0.910 328 L HN 0.090 nan 8.230 nan 0.000 0.437 329 K N -0.010 120.369 120.400 -0.036 0.000 2.147 329 K HA -0.155 4.154 4.320 -0.018 0.000 0.205 329 K C 1.931 178.519 176.600 -0.020 0.000 1.049 329 K CA 1.239 57.521 56.287 -0.007 0.000 0.936 329 K CB 0.109 32.621 32.500 0.021 0.000 0.722 329 K HN 0.120 nan 8.250 nan 0.000 0.446 330 V N 0.336 120.213 119.914 -0.062 0.000 2.379 330 V HA -0.221 3.888 4.120 -0.018 0.000 0.245 330 V C 1.971 178.035 176.094 -0.050 0.000 1.044 330 V CA 1.551 63.834 62.300 -0.029 0.000 1.036 330 V CB -0.606 31.197 31.823 -0.034 0.000 0.664 330 V HN 0.338 nan 8.190 nan 0.000 0.453 331 Y N 1.320 121.379 120.300 -0.402 0.000 2.165 331 Y HA -0.264 4.275 4.550 -0.018 0.000 0.286 331 Y C 2.534 178.355 175.900 -0.132 0.000 1.155 331 Y CA 2.205 60.089 58.100 -0.361 0.000 1.164 331 Y CB -0.040 38.103 38.460 -0.527 0.000 0.978 331 Y HN 0.341 nan 8.280 nan 0.000 0.513 332 E N -0.080 120.148 120.200 0.046 0.000 2.077 332 E HA -0.226 4.113 4.350 -0.018 0.000 0.193 332 E C 2.224 178.798 176.600 -0.044 0.000 0.989 332 E CA 1.172 57.585 56.400 0.021 0.000 0.800 332 E CB -0.156 29.564 29.700 0.033 0.000 0.746 332 E HN 0.315 nan 8.360 nan 0.000 0.452 333 K N 0.624 120.999 120.400 -0.042 0.000 2.009 333 K HA -0.185 4.124 4.320 -0.018 0.000 0.210 333 K C 1.716 178.213 176.600 -0.172 0.000 1.049 333 K CA 1.357 57.588 56.287 -0.093 0.000 0.929 333 K CB -0.154 32.296 32.500 -0.083 0.000 0.714 333 K HN 0.344 nan 8.250 nan 0.000 0.440 334 H N -0.427 118.534 119.070 -0.181 0.000 2.563 334 H HA -0.017 4.529 4.556 -0.018 0.000 0.272 334 H C 1.152 176.333 175.328 -0.245 0.000 1.005 334 H CA 0.857 56.781 56.048 -0.207 0.000 1.171 334 H CB 0.378 29.993 29.762 -0.246 0.000 1.351 334 H HN 0.339 nan 8.280 nan 0.000 0.602 335 S N -1.469 114.139 115.700 -0.154 0.000 2.000 335 S HA -0.180 4.279 4.470 -0.018 0.000 0.243 335 S C 0.317 174.794 174.600 -0.205 0.000 1.092 335 S CA 0.808 58.924 58.200 -0.139 0.000 1.426 335 S CB -1.139 62.002 63.200 -0.098 0.000 1.779 335 S HN 0.925 nan 8.310 nan 0.000 0.565 336 A N 0.000 122.542 122.820 -0.464 0.000 2.254 336 A HA 0.000 4.309 4.320 -0.018 0.000 0.244 336 A CA 0.000 nan 52.037 nan 0.000 0.836 336 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486