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 3kc1_1_B DATA FIRST_RESID 9 DATA SEQUENCE DVNTLTRFVM EEGRKARGTG ELTQLLNSLC TAVKAISSAV RKAGIAHLYG DATA SEQUENCE IAGXXXXXXX XXKKLDVLSN 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 KVYEKHS 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 0.000 176.313 176.300 0.021 0.000 2.045 9 D CA 0.000 54.010 54.000 0.017 0.000 0.868 9 D CB 0.000 40.813 40.800 0.022 0.000 0.688 10 V N 2.955 122.883 119.914 0.023 0.000 2.999 10 V HA 0.397 4.517 4.120 -0.000 0.000 0.307 10 V C -0.220 175.906 176.094 0.053 0.000 1.084 10 V CA 0.405 62.723 62.300 0.030 0.000 1.155 10 V CB 1.179 33.020 31.823 0.030 0.000 0.975 10 V HN 0.611 nan 8.190 nan 0.000 0.490 11 N N 1.826 120.568 118.700 0.069 0.000 2.242 11 N HA 0.588 5.328 4.740 -0.000 0.000 0.292 11 N C -0.807 174.811 175.510 0.179 0.000 1.125 11 N CA 0.024 53.149 53.050 0.126 0.000 0.783 11 N CB 2.523 41.094 38.487 0.140 0.000 1.558 11 N HN 0.938 nan 8.380 nan 0.000 0.472 12 T N -0.821 113.872 114.554 0.230 0.000 2.940 12 T HA 0.349 4.699 4.350 -0.000 0.000 0.288 12 T C 1.173 176.062 174.700 0.315 0.000 1.045 12 T CA -0.671 61.588 62.100 0.265 0.000 1.018 12 T CB 1.219 70.181 68.868 0.157 0.000 1.151 12 T HN 0.229 nan 8.240 nan 0.000 0.529 13 L N 1.209 122.514 121.223 0.137 0.000 2.046 13 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 13 L C 2.518 179.352 176.870 -0.061 0.000 1.077 13 L CA 2.246 56.893 54.840 -0.321 0.000 0.747 13 L CB -1.516 40.181 42.059 -0.603 0.000 0.896 13 L HN 0.964 nan 8.230 nan 0.000 0.432 14 T N -0.278 114.281 114.554 0.007 0.000 2.684 14 T HA -0.247 4.103 4.350 -0.000 0.000 0.267 14 T C 1.983 176.711 174.700 0.047 0.000 1.036 14 T CA 1.820 63.928 62.100 0.012 0.000 1.148 14 T CB -0.306 68.574 68.868 0.021 0.000 0.863 14 T HN 0.385 nan 8.240 nan 0.000 0.436 15 R N -0.152 120.406 120.500 0.096 0.000 2.073 15 R HA -0.075 4.265 4.340 -0.000 0.000 0.234 15 R C 2.278 178.659 176.300 0.135 0.000 1.134 15 R CA 1.357 57.519 56.100 0.103 0.000 0.952 15 R CB -0.521 29.852 30.300 0.121 0.000 0.850 15 R HN 0.390 nan 8.270 nan 0.000 0.433 16 F N 0.886 120.880 119.950 0.074 0.000 2.095 16 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 16 F C 1.958 177.781 175.800 0.039 0.000 1.104 16 F CA 1.658 59.718 58.000 0.101 0.000 1.232 16 F CB -0.425 38.728 39.000 0.255 0.000 0.987 16 F HN -0.172 nan 8.300 nan 0.000 0.475 17 V N 0.349 120.288 119.914 0.042 0.000 2.343 17 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 17 V C 2.361 178.379 176.094 -0.128 0.000 1.051 17 V CA 2.031 64.275 62.300 -0.093 0.000 1.036 17 V CB -0.650 31.145 31.823 -0.047 0.000 0.654 17 V HN 0.487 nan 8.190 nan 0.000 0.451 18 M N 0.361 119.917 119.600 -0.073 0.000 2.108 18 M HA -0.190 4.290 4.480 -0.000 0.000 0.261 18 M C 2.027 178.276 176.300 -0.085 0.000 1.066 18 M CA 2.070 57.332 55.300 -0.062 0.000 1.107 18 M CB -0.613 31.969 32.600 -0.031 0.000 1.356 18 M HN 0.434 nan 8.290 nan 0.000 0.406 19 E N -0.658 119.476 120.200 -0.111 0.000 2.047 19 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 19 E C 1.899 178.398 176.600 -0.168 0.000 0.987 19 E CA 1.238 57.566 56.400 -0.121 0.000 0.799 19 E CB -0.080 29.552 29.700 -0.113 0.000 0.752 19 E HN 0.459 nan 8.360 nan 0.000 0.449 20 E N -0.114 119.914 120.200 -0.287 0.000 2.077 20 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 20 E C 2.021 178.535 176.600 -0.143 0.000 0.989 20 E CA 1.145 57.387 56.400 -0.264 0.000 0.800 20 E CB -0.521 28.942 29.700 -0.396 0.000 0.746 20 E HN 0.438 nan 8.360 nan 0.000 0.452 21 G N 1.249 109.975 108.800 -0.123 0.000 2.422 21 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 21 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 21 G C 1.712 176.585 174.900 -0.045 0.000 1.146 21 G CA 0.293 45.353 45.100 -0.066 0.000 0.769 21 G HN 0.097 nan 8.290 nan 0.000 0.547 22 R N 0.629 121.097 120.500 -0.053 0.000 2.096 22 R HA 0.015 4.355 4.340 -0.000 0.000 0.235 22 R C 2.486 178.767 176.300 -0.031 0.000 1.127 22 R CA 1.011 57.089 56.100 -0.036 0.000 0.968 22 R CB -0.411 29.866 30.300 -0.037 0.000 0.861 22 R HN 0.385 nan 8.270 nan 0.000 0.440 23 K N -0.086 120.288 120.400 -0.043 0.000 2.283 23 K HA 0.015 4.335 4.320 -0.000 0.000 0.202 23 K C 1.812 178.400 176.600 -0.019 0.000 1.048 23 K CA 1.042 57.310 56.287 -0.033 0.000 0.948 23 K CB 0.046 32.520 32.500 -0.044 0.000 0.742 23 K HN 0.082 nan 8.250 nan 0.000 0.458 24 A N 1.099 123.908 122.820 -0.018 0.000 2.119 24 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 24 A C 0.273 177.861 177.584 0.007 0.000 1.152 24 A CA 0.186 52.223 52.037 -0.000 0.000 0.708 24 A CB -0.023 18.982 19.000 0.008 0.000 0.805 24 A HN 0.208 nan 8.150 nan 0.000 0.460 25 R N -1.097 119.404 120.500 0.001 0.000 3.333 25 R HA -0.176 4.164 4.340 -0.000 0.000 0.256 25 R C 0.579 176.886 176.300 0.012 0.000 1.010 25 R CA 0.761 56.864 56.100 0.004 0.000 0.680 25 R CB -2.638 27.664 30.300 0.003 0.000 1.102 25 R HN 0.681 nan 8.270 nan 0.000 0.440 26 G N -0.568 108.243 108.800 0.019 0.000 2.940 26 G HA2 0.299 4.259 3.960 -0.000 0.000 0.164 26 G HA3 0.299 4.259 3.960 -0.000 0.000 0.164 26 G C 1.007 175.923 174.900 0.027 0.000 1.326 26 G CA 0.250 45.367 45.100 0.029 0.000 1.020 26 G HN 0.183 nan 8.290 nan 0.000 0.586 27 T N -3.776 110.801 114.554 0.038 0.000 3.067 27 T HA 0.350 4.700 4.350 -0.000 0.000 0.257 27 T C 1.779 176.504 174.700 0.041 0.000 1.105 27 T CA 1.217 63.337 62.100 0.035 0.000 1.104 27 T CB 0.211 69.100 68.868 0.035 0.000 0.925 27 T HN 2.125 nan 8.240 nan 0.000 0.498 28 G N 1.076 109.907 108.800 0.052 0.000 2.176 28 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.232 28 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.232 28 G C 0.651 175.589 174.900 0.064 0.000 0.986 28 G CA 0.379 45.502 45.100 0.039 0.000 0.643 28 G HN 0.536 nan 8.290 nan 0.000 0.522 29 E N -0.551 119.723 120.200 0.125 0.000 2.038 29 E HA -0.092 4.258 4.350 -0.000 0.000 0.195 29 E C 2.459 179.164 176.600 0.175 0.000 1.000 29 E CA 1.408 57.923 56.400 0.192 0.000 0.803 29 E CB -0.121 29.745 29.700 0.277 0.000 0.750 29 E HN 0.429 nan 8.360 nan 0.000 0.448 30 L N 1.158 122.485 121.223 0.172 0.000 2.127 30 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 30 L C 2.123 178.912 176.870 -0.135 0.000 1.089 30 L CA 1.839 56.562 54.840 -0.195 0.000 0.757 30 L CB -0.666 41.200 42.059 -0.321 0.000 0.899 30 L HN 0.062 nan 8.230 nan 0.000 0.434 31 T N -0.959 113.560 114.554 -0.058 0.000 2.708 31 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 31 T C 1.818 176.476 174.700 -0.069 0.000 1.037 31 T CA 1.392 63.452 62.100 -0.067 0.000 1.146 31 T CB -0.134 68.708 68.868 -0.043 0.000 0.865 31 T HN 0.370 nan 8.240 nan 0.000 0.435 32 Q N 0.533 120.310 119.800 -0.038 0.000 2.124 32 Q HA 0.045 4.385 4.340 -0.000 0.000 0.202 32 Q C 2.403 178.370 176.000 -0.056 0.000 0.977 32 Q CA 0.881 56.662 55.803 -0.037 0.000 0.850 32 Q CB -0.647 28.088 28.738 -0.004 0.000 0.901 32 Q HN 0.481 nan 8.270 nan 0.000 0.429 33 L N 0.167 121.353 121.223 -0.062 0.000 2.017 33 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 33 L C 2.222 178.983 176.870 -0.182 0.000 1.073 33 L CA 1.030 55.808 54.840 -0.103 0.000 0.745 33 L CB -0.219 41.761 42.059 -0.131 0.000 0.894 33 L HN 0.186 nan 8.230 nan 0.000 0.432 34 L N -0.293 120.808 121.223 -0.204 0.000 2.093 34 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 34 L C 2.193 178.932 176.870 -0.218 0.000 1.085 34 L CA 1.745 56.434 54.840 -0.252 0.000 0.755 34 L CB -0.721 41.208 42.059 -0.216 0.000 0.904 34 L HN 0.410 nan 8.230 nan 0.000 0.435 35 N N -0.712 117.899 118.700 -0.150 0.000 2.084 35 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 35 N C 1.918 177.362 175.510 -0.110 0.000 1.030 35 N CA 1.446 54.428 53.050 -0.113 0.000 0.849 35 N CB -0.016 38.424 38.487 -0.078 0.000 1.012 35 N HN 0.189 nan 8.380 nan 0.000 0.423 36 S N 0.996 116.628 115.700 -0.114 0.000 2.368 36 S HA -0.087 4.383 4.470 -0.000 0.000 0.225 36 S C 1.871 176.384 174.600 -0.145 0.000 1.030 36 S CA 0.617 58.754 58.200 -0.105 0.000 0.999 36 S CB -0.269 62.881 63.200 -0.084 0.000 0.844 36 S HN 0.218 nan 8.310 nan 0.000 0.459 37 L N 1.535 122.625 121.223 -0.222 0.000 2.046 37 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 37 L C 2.493 179.220 176.870 -0.239 0.000 1.077 37 L CA 1.488 56.145 54.840 -0.306 0.000 0.747 37 L CB -1.058 40.698 42.059 -0.506 0.000 0.896 37 L HN 0.495 nan 8.230 nan 0.000 0.432 38 C N -0.975 118.197 119.300 -0.213 0.000 2.413 38 C HA -0.197 4.263 4.460 -0.000 0.000 0.276 38 C C 2.711 177.728 174.990 0.046 0.000 1.236 38 C CA 1.717 60.671 59.018 -0.107 0.000 1.735 38 C CB -1.121 26.558 27.740 -0.103 0.000 2.031 38 C HN 0.662 nan 8.230 nan 0.000 0.474 39 T N 0.915 115.465 114.554 -0.007 0.000 2.746 39 T HA -0.085 4.265 4.350 -0.000 0.000 0.267 39 T C 2.140 176.844 174.700 0.007 0.000 1.039 39 T CA 1.868 63.973 62.100 0.008 0.000 1.142 39 T CB -0.602 68.252 68.868 -0.023 0.000 0.866 39 T HN 0.739 nan 8.240 nan 0.000 0.444 40 A N 0.896 123.698 122.820 -0.031 0.000 1.908 40 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 40 A C 2.580 180.179 177.584 0.025 0.000 1.181 40 A CA 1.420 53.438 52.037 -0.032 0.000 0.627 40 A CB -1.058 17.885 19.000 -0.095 0.000 0.818 40 A HN 0.357 nan 8.150 nan 0.000 0.445 41 V N 0.204 120.159 119.914 0.069 0.000 2.407 41 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 41 V C 2.440 178.688 176.094 0.257 0.000 1.055 41 V CA 2.366 64.796 62.300 0.217 0.000 1.049 41 V CB -0.636 31.324 31.823 0.228 0.000 0.662 41 V HN 0.558 nan 8.190 nan 0.000 0.455 42 K N 0.082 120.600 120.400 0.197 0.000 2.097 42 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 42 K C 2.268 178.879 176.600 0.019 0.000 1.050 42 K CA 1.353 57.693 56.287 0.088 0.000 0.938 42 K CB -0.326 32.186 32.500 0.020 0.000 0.718 42 K HN 0.486 nan 8.250 nan 0.000 0.442 43 A N 1.428 124.254 122.820 0.010 0.000 1.929 43 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 43 A C 2.084 179.635 177.584 -0.056 0.000 1.176 43 A CA 1.035 53.058 52.037 -0.023 0.000 0.628 43 A CB -0.441 18.547 19.000 -0.019 0.000 0.816 43 A HN 0.136 nan 8.150 nan 0.000 0.444 44 I N -0.860 119.673 120.570 -0.062 0.000 2.252 44 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 44 I C 2.833 178.729 176.117 -0.368 0.000 1.102 44 I CA 1.448 62.644 61.300 -0.173 0.000 1.385 44 I CB -0.248 37.677 38.000 -0.125 0.000 1.064 44 I HN 0.395 nan 8.210 nan 0.000 0.414 45 S N -0.055 115.451 115.700 -0.323 0.000 2.359 45 S HA -0.248 4.222 4.470 -0.000 0.000 0.224 45 S C 2.300 176.799 174.600 -0.168 0.000 1.035 45 S CA 2.102 60.118 58.200 -0.307 0.000 1.018 45 S CB -0.332 62.909 63.200 0.068 0.000 0.876 45 S HN 0.474 nan 8.310 nan 0.000 0.448 46 S N 0.702 116.341 115.700 -0.100 0.000 2.359 46 S HA -0.082 4.388 4.470 -0.000 0.000 0.224 46 S C 2.059 176.616 174.600 -0.072 0.000 1.035 46 S CA 1.623 59.783 58.200 -0.068 0.000 1.018 46 S CB -0.777 62.394 63.200 -0.048 0.000 0.876 46 S HN 0.681 nan 8.310 nan 0.000 0.448 47 A N 0.534 123.300 122.820 -0.090 0.000 1.930 47 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 47 A C 2.344 179.877 177.584 -0.086 0.000 1.175 47 A CA 1.554 53.548 52.037 -0.071 0.000 0.627 47 A CB -0.908 18.052 19.000 -0.067 0.000 0.815 47 A HN 0.457 nan 8.150 nan 0.000 0.443 48 V N -0.114 119.706 119.914 -0.158 0.000 2.343 48 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 48 V C 2.418 178.468 176.094 -0.073 0.000 1.051 48 V CA 2.119 64.331 62.300 -0.146 0.000 1.036 48 V CB -0.739 30.907 31.823 -0.295 0.000 0.654 48 V HN 0.442 nan 8.190 nan 0.000 0.451 49 R N 0.217 120.677 120.500 -0.067 0.000 2.339 49 R HA 0.073 4.413 4.340 -0.000 0.000 0.199 49 R C 0.705 176.992 176.300 -0.022 0.000 1.018 49 R CA 0.062 56.144 56.100 -0.029 0.000 1.036 49 R CB -0.378 29.909 30.300 -0.021 0.000 0.899 49 R HN 0.298 nan 8.270 nan 0.000 0.473 50 K N -1.596 118.791 120.400 -0.023 0.000 3.167 50 K HA -0.174 4.146 4.320 -0.000 0.000 0.272 50 K C -0.519 176.083 176.600 0.003 0.000 1.137 50 K CA 0.916 57.199 56.287 -0.006 0.000 0.800 50 K CB -2.486 30.010 32.500 -0.007 0.000 1.253 50 K HN 0.342 nan 8.250 nan 0.000 0.497 51 A N 0.119 122.939 122.820 0.000 0.000 2.488 51 A HA 0.473 4.793 4.320 -0.000 0.000 0.249 51 A C 1.591 179.201 177.584 0.045 0.000 1.083 51 A CA 1.202 53.247 52.037 0.013 0.000 0.768 51 A CB 0.117 19.119 19.000 0.002 0.000 1.017 51 A HN 1.201 nan 8.150 nan 0.000 0.496 52 G N 1.740 110.586 108.800 0.077 0.000 2.179 52 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 52 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 52 G C 0.904 175.898 174.900 0.158 0.000 0.977 52 G CA 0.451 45.653 45.100 0.170 0.000 0.641 52 G HN 1.155 nan 8.290 nan 0.000 0.533 53 I N 0.636 121.260 120.570 0.090 0.000 2.530 53 I HA -0.018 4.152 4.170 -0.000 0.000 0.257 53 I C 2.784 178.984 176.117 0.139 0.000 1.179 53 I CA 1.930 63.301 61.300 0.118 0.000 1.440 53 I CB -0.216 37.817 38.000 0.055 0.000 1.087 53 I HN 0.394 nan 8.210 nan 0.000 0.440 54 A N 0.126 122.960 122.820 0.023 0.000 1.940 54 A HA -0.269 4.051 4.320 -0.000 0.000 0.219 54 A C 2.076 179.629 177.584 -0.052 0.000 1.176 54 A CA 1.651 53.656 52.037 -0.053 0.000 0.631 54 A CB -0.944 17.950 19.000 -0.175 0.000 0.814 54 A HN 0.568 nan 8.150 nan 0.000 0.446 55 H N -1.041 118.076 119.070 0.078 0.000 2.457 55 H HA -0.008 4.548 4.556 -0.000 0.000 0.294 55 H C 1.936 177.302 175.328 0.063 0.000 1.064 55 H CA 1.120 57.202 56.048 0.058 0.000 1.330 55 H CB -0.144 29.637 29.762 0.033 0.000 1.395 55 H HN 0.277 nan 8.280 nan 0.000 0.541 56 L N 0.191 121.533 121.223 0.200 0.000 2.217 56 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 56 L C 0.857 177.712 176.870 -0.025 0.000 1.107 56 L CA 1.378 56.276 54.840 0.096 0.000 0.783 56 L CB -0.580 41.561 42.059 0.137 0.000 0.919 56 L HN 0.240 nan 8.230 nan 0.000 0.442 57 Y N -0.318 119.984 120.300 0.004 0.000 2.583 57 Y HA 0.315 4.865 4.550 0.000 0.000 0.294 57 Y C 1.555 177.447 175.900 -0.012 0.000 1.170 57 Y CA 0.230 58.326 58.100 -0.007 0.000 1.265 57 Y CB -0.187 38.264 38.460 -0.015 0.000 1.119 57 Y HN 0.294 nan 8.280 nan 0.000 0.522 58 G N 0.564 109.409 108.800 0.075 0.000 2.137 58 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.237 58 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.237 58 G C 1.169 176.087 174.900 0.030 0.000 1.002 58 G CA 0.481 45.608 45.100 0.044 0.000 0.702 58 G HN 0.572 nan 8.290 nan 0.000 0.515 59 I N -0.329 120.240 120.570 -0.002 0.000 2.454 59 I HA 0.081 4.250 4.170 -0.000 0.000 0.254 59 I C 2.266 178.372 176.117 -0.018 0.000 1.156 59 I CA 2.047 63.318 61.300 -0.049 0.000 1.433 59 I CB 0.015 37.913 38.000 -0.169 0.000 1.082 59 I HN 0.431 nan 8.210 nan 0.000 0.432 60 A N 0.406 123.244 122.820 0.030 0.000 2.465 60 A HA 0.544 4.864 4.320 -0.000 0.000 0.255 60 A C 0.819 178.432 177.584 0.049 0.000 1.274 60 A CA 0.380 52.456 52.037 0.064 0.000 0.920 60 A CB -0.459 18.629 19.000 0.148 0.000 1.033 60 A HN 0.615 nan 8.150 nan 0.000 0.516 72 K N 3.657 124.063 120.400 0.009 0.000 2.380 72 K HA 0.063 4.383 4.320 -0.000 0.000 0.267 72 K C 1.351 177.959 176.600 0.013 0.000 0.990 72 K CA -0.473 55.822 56.287 0.013 0.000 0.946 72 K CB 0.466 32.974 32.500 0.014 0.000 0.937 72 K HN 0.408 nan 8.250 nan 0.000 0.491 73 L N 2.588 123.819 121.223 0.013 0.000 2.042 73 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 73 L C 1.926 178.805 176.870 0.016 0.000 1.076 73 L CA 1.986 56.831 54.840 0.007 0.000 0.749 73 L CB -1.311 40.749 42.059 0.001 0.000 0.893 73 L HN 0.777 nan 8.230 nan 0.000 0.432 74 D N -0.720 119.695 120.400 0.025 0.000 2.144 74 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 74 D C 2.073 178.396 176.300 0.038 0.000 0.984 74 D CA 0.940 54.962 54.000 0.037 0.000 0.834 74 D CB -0.784 40.035 40.800 0.033 0.000 0.955 74 D HN 0.154 nan 8.370 nan 0.000 0.465 75 V N 0.292 120.222 119.914 0.028 0.000 2.358 75 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 75 V C 2.466 178.579 176.094 0.032 0.000 1.047 75 V CA 1.291 63.608 62.300 0.028 0.000 1.035 75 V CB -0.626 31.208 31.823 0.019 0.000 0.658 75 V HN 0.180 nan 8.190 nan 0.000 0.452 76 L N 0.266 121.503 121.223 0.023 0.000 2.046 76 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 76 L C 2.483 179.367 176.870 0.023 0.000 1.077 76 L CA 2.206 57.055 54.840 0.016 0.000 0.747 76 L CB -0.733 41.328 42.059 0.003 0.000 0.896 76 L HN 0.274 nan 8.230 nan 0.000 0.432 77 S N -0.159 115.559 115.700 0.031 0.000 2.368 77 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 77 S C 1.818 176.472 174.600 0.090 0.000 1.030 77 S CA 1.526 59.755 58.200 0.048 0.000 0.999 77 S CB -0.667 62.572 63.200 0.066 0.000 0.844 77 S HN 0.636 nan 8.310 nan 0.000 0.459 78 N N 1.486 120.258 118.700 0.119 0.000 2.120 78 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 78 N C 1.188 176.781 175.510 0.139 0.000 1.024 78 N CA 1.517 54.683 53.050 0.193 0.000 0.852 78 N CB -0.236 38.333 38.487 0.137 0.000 1.003 78 N HN 0.187 nan 8.380 nan 0.000 0.424 79 D N 0.029 120.476 120.400 0.078 0.000 2.117 79 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 79 D C 2.007 178.323 176.300 0.027 0.000 0.987 79 D CA 0.703 54.734 54.000 0.051 0.000 0.829 79 D CB -0.255 40.564 40.800 0.032 0.000 0.961 79 D HN 0.338 nan 8.370 nan 0.000 0.460 80 L N 0.336 121.566 121.223 0.012 0.000 2.017 80 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 80 L C 2.604 179.439 176.870 -0.058 0.000 1.073 80 L CA 0.704 55.533 54.840 -0.017 0.000 0.745 80 L CB -0.393 41.655 42.059 -0.018 0.000 0.894 80 L HN -0.063 nan 8.230 nan 0.000 0.432 81 V N -0.801 119.055 119.914 -0.097 0.000 2.295 81 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 81 V C 2.601 178.556 176.094 -0.233 0.000 1.049 81 V CA 1.513 63.645 62.300 -0.281 0.000 1.024 81 V CB -0.446 31.006 31.823 -0.618 0.000 0.648 81 V HN 0.346 nan 8.190 nan 0.000 0.447 82 M N 0.242 119.808 119.600 -0.057 0.000 2.065 82 M HA -0.210 4.270 4.480 -0.000 0.000 0.259 82 M C 2.230 178.537 176.300 0.012 0.000 1.069 82 M CA 1.875 57.204 55.300 0.048 0.000 1.110 82 M CB -1.748 30.932 32.600 0.134 0.000 1.328 82 M HN 0.532 nan 8.290 nan 0.000 0.405 83 N N -0.042 118.662 118.700 0.007 0.000 2.084 83 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 83 N C 1.605 177.115 175.510 0.001 0.000 1.030 83 N CA 1.329 54.385 53.050 0.011 0.000 0.849 83 N CB 0.127 38.620 38.487 0.010 0.000 1.012 83 N HN 0.181 nan 8.380 nan 0.000 0.423 84 M N 1.068 120.648 119.600 -0.032 0.000 2.117 84 M HA -0.056 4.424 4.480 -0.000 0.000 0.262 84 M C 2.300 178.578 176.300 -0.037 0.000 1.065 84 M CA 0.822 56.097 55.300 -0.041 0.000 1.114 84 M CB -1.162 31.392 32.600 -0.076 0.000 1.361 84 M HN 0.197 nan 8.290 nan 0.000 0.408 85 L N -0.437 120.746 121.223 -0.067 0.000 2.027 85 L HA -0.236 4.104 4.340 -0.000 0.000 0.206 85 L C 2.478 179.365 176.870 0.029 0.000 1.074 85 L CA 1.248 56.061 54.840 -0.045 0.000 0.745 85 L CB -0.649 41.361 42.059 -0.083 0.000 0.898 85 L HN 0.308 nan 8.230 nan 0.000 0.433 86 K N 0.219 120.640 120.400 0.036 0.000 2.032 86 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 86 K C 2.151 178.823 176.600 0.120 0.000 1.048 86 K CA 1.853 58.171 56.287 0.052 0.000 0.927 86 K CB -0.288 32.235 32.500 0.037 0.000 0.712 86 K HN 0.349 nan 8.250 nan 0.000 0.441 87 S N 0.646 116.432 115.700 0.143 0.000 2.555 87 S HA -0.077 4.393 4.470 -0.000 0.000 0.230 87 S C 1.843 176.616 174.600 0.288 0.000 0.978 87 S CA 1.086 59.437 58.200 0.252 0.000 0.934 87 S CB -0.241 63.033 63.200 0.124 0.000 0.766 87 S HN 0.294 nan 8.310 nan 0.000 0.533 88 S N 0.420 116.247 115.700 0.212 0.000 2.489 88 S HA 0.100 4.570 4.470 -0.000 0.000 0.228 88 S C 0.692 175.480 174.600 0.314 0.000 0.995 88 S CA 0.119 58.410 58.200 0.152 0.000 0.934 88 S CB -1.040 62.201 63.200 0.069 0.000 0.771 88 S HN 0.455 nan 8.310 nan 0.000 0.522 89 F N -0.127 119.829 119.950 0.010 0.000 2.953 89 F HA -0.257 4.270 4.527 0.000 0.000 0.292 89 F C 1.322 177.143 175.800 0.034 0.000 0.747 89 F CA 0.050 58.060 58.000 0.017 0.000 1.222 89 F CB -1.746 37.260 39.000 0.010 0.000 1.457 89 F HN 0.437 nan 8.300 nan 0.000 0.383 90 A N -1.164 121.783 122.820 0.211 0.000 2.431 90 A HA 0.480 4.800 4.320 -0.000 0.000 0.239 90 A C 1.073 178.782 177.584 0.208 0.000 1.230 90 A CA 0.893 53.054 52.037 0.207 0.000 0.928 90 A CB 0.126 19.260 19.000 0.222 0.000 1.006 90 A HN 0.439 nan 8.150 nan 0.000 0.520 91 T N -4.397 110.237 114.554 0.134 0.000 2.930 91 T HA 0.461 4.811 4.350 -0.000 0.000 0.290 91 T C 0.562 175.297 174.700 0.060 0.000 1.052 91 T CA -0.026 62.148 62.100 0.124 0.000 1.017 91 T CB 1.468 70.406 68.868 0.118 0.000 1.137 91 T HN 0.686 nan 8.240 nan 0.000 0.511 92 C N -0.130 119.208 119.300 0.062 0.000 3.685 92 C HA 0.648 5.108 4.460 -0.000 0.000 0.513 92 C C -0.185 174.831 174.990 0.043 0.000 1.448 92 C CA -0.331 58.704 59.018 0.028 0.000 2.275 92 C CB -0.545 27.200 27.740 0.008 0.000 3.373 92 C HN 0.679 nan 8.230 nan 0.000 0.627 93 V N 2.323 122.282 119.914 0.074 0.000 2.623 93 V HA 0.575 4.695 4.120 -0.000 0.000 0.304 93 V C -0.989 175.179 176.094 0.123 0.000 1.054 93 V CA -0.184 62.163 62.300 0.080 0.000 0.882 93 V CB 1.746 33.608 31.823 0.065 0.000 1.002 93 V HN 0.381 nan 8.190 nan 0.000 0.424 94 L N 4.993 126.292 121.223 0.126 0.000 2.376 94 L HA 0.691 5.031 4.340 -0.000 0.000 0.275 94 L C -0.789 176.146 176.870 0.108 0.000 0.987 94 L CA -0.734 54.220 54.840 0.191 0.000 0.828 94 L CB 2.119 44.330 42.059 0.254 0.000 1.249 94 L HN 0.364 nan 8.230 nan 0.000 0.409 95 V N 2.011 121.960 119.914 0.058 0.000 2.384 95 V HA 0.548 4.668 4.120 -0.000 0.000 0.287 95 V C -0.035 175.794 176.094 -0.442 0.000 1.020 95 V CA -0.245 61.998 62.300 -0.095 0.000 0.850 95 V CB 1.760 33.573 31.823 -0.016 0.000 0.987 95 V HN 0.810 nan 8.190 nan 0.000 0.436 96 S N 2.728 118.093 115.700 -0.558 0.000 2.568 96 S HA 0.370 4.840 4.470 -0.000 0.000 0.293 96 S C 0.688 174.874 174.600 -0.691 0.000 1.089 96 S CA -0.517 57.097 58.200 -0.977 0.000 0.945 96 S CB 2.052 64.706 63.200 -0.909 0.000 1.077 96 S HN 0.818 nan 8.310 nan 0.000 0.485 97 E N 1.426 121.036 120.200 -0.983 0.000 2.338 97 E HA -0.098 4.252 4.350 -0.000 0.000 0.197 97 E C 0.647 177.080 176.600 -0.279 0.000 1.007 97 E CA 0.967 56.966 56.400 -0.668 0.000 0.849 97 E CB 0.148 29.532 29.700 -0.528 0.000 0.774 97 E HN 0.675 nan 8.360 nan 0.000 0.506 98 E N 0.601 120.648 120.200 -0.254 0.000 2.299 98 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 98 E C -0.152 176.384 176.600 -0.107 0.000 0.998 98 E CA 0.431 56.748 56.400 -0.138 0.000 0.851 98 E CB 0.226 29.875 29.700 -0.084 0.000 0.795 98 E HN 0.230 nan 8.360 nan 0.000 0.492 99 D N 0.900 121.242 120.400 -0.098 0.000 2.344 99 D HA 0.089 4.729 4.640 -0.000 0.000 0.239 99 D C 0.785 177.083 176.300 -0.003 0.000 1.064 99 D CA -0.260 53.719 54.000 -0.035 0.000 0.829 99 D CB 2.329 43.132 40.800 0.006 0.000 1.129 99 D HN -0.146 nan 8.370 nan 0.000 0.506 100 K N 1.454 121.799 120.400 -0.092 0.000 2.074 100 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 100 K C 0.328 176.830 176.600 -0.162 0.000 1.048 100 K CA 1.194 57.353 56.287 -0.214 0.000 0.926 100 K CB 0.222 32.499 32.500 -0.372 0.000 0.713 100 K HN 0.496 nan 8.250 nan 0.000 0.444 101 H N -0.949 118.187 119.070 0.110 0.000 2.525 101 H HA 0.343 4.899 4.556 -0.000 0.000 0.340 101 H C -0.553 174.812 175.328 0.061 0.000 1.168 101 H CA -0.460 55.639 56.048 0.084 0.000 1.247 101 H CB 1.531 31.321 29.762 0.046 0.000 1.568 101 H HN 0.235 nan 8.280 nan 0.000 0.536 102 A N 2.066 124.979 122.820 0.155 0.000 2.462 102 A HA 0.223 4.543 4.320 -0.000 0.000 0.243 102 A C 0.070 177.707 177.584 0.088 0.000 1.076 102 A CA -0.246 51.839 52.037 0.080 0.000 0.773 102 A CB -0.368 18.662 19.000 0.050 0.000 1.010 102 A HN 0.440 nan 8.150 nan 0.000 0.493 103 I N 2.817 123.431 120.570 0.073 0.000 2.342 103 I HA 0.192 4.362 4.170 -0.000 0.000 0.291 103 I C -0.108 176.044 176.117 0.058 0.000 1.010 103 I CA -0.026 61.316 61.300 0.070 0.000 1.308 103 I CB 1.093 39.143 38.000 0.083 0.000 1.400 103 I HN 0.342 nan 8.210 nan 0.000 0.488 104 I N 7.468 128.062 120.570 0.039 0.000 2.321 104 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 104 I C 0.086 176.211 176.117 0.013 0.000 0.998 104 I CA -0.697 60.617 61.300 0.023 0.000 1.227 104 I CB 1.135 39.141 38.000 0.009 0.000 1.368 104 I HN 0.093 nan 8.210 nan 0.000 0.466 105 V N 6.692 126.611 119.914 0.009 0.000 2.655 105 V HA -0.014 4.106 4.120 -0.000 0.000 0.300 105 V C 0.962 177.032 176.094 -0.040 0.000 1.044 105 V CA -0.606 61.686 62.300 -0.014 0.000 1.095 105 V CB 0.185 31.996 31.823 -0.021 0.000 0.952 105 V HN 0.853 nan 8.190 nan 0.000 0.485 106 E N 5.871 126.039 120.200 -0.054 0.000 2.415 106 E HA 0.045 4.394 4.350 -0.000 0.000 0.262 106 E C -2.004 174.538 176.600 -0.097 0.000 1.038 106 E CA -1.246 55.115 56.400 -0.064 0.000 0.921 106 E CB 0.186 29.850 29.700 -0.061 0.000 0.950 106 E HN 0.375 nan 8.360 nan 0.000 0.438 107 P HA -0.251 nan 4.420 nan 0.000 0.217 107 P C 0.485 177.706 177.300 -0.132 0.000 1.158 107 P CA 1.654 64.702 63.100 -0.087 0.000 0.887 107 P CB 0.088 31.752 31.700 -0.059 0.000 0.792 108 E N -0.883 119.227 120.200 -0.150 0.000 2.516 108 E HA -0.084 4.266 4.350 -0.000 0.000 0.199 108 E C 0.852 177.167 176.600 -0.475 0.000 1.069 108 E CA 0.651 56.929 56.400 -0.204 0.000 0.876 108 E CB -0.189 29.438 29.700 -0.123 0.000 0.843 108 E HN 0.422 nan 8.360 nan 0.000 0.530 109 K N 0.395 120.479 120.400 -0.526 0.000 2.501 109 K HA 0.197 4.517 4.320 -0.000 0.000 0.204 109 K C -0.018 176.290 176.600 -0.486 0.000 1.067 109 K CA -0.215 55.510 56.287 -0.936 0.000 1.060 109 K CB 1.013 33.108 32.500 -0.674 0.000 0.873 109 K HN -0.127 nan 8.250 nan 0.000 0.540 110 R N 1.006 121.340 120.500 -0.277 0.000 2.491 110 R HA 0.247 4.587 4.340 -0.000 0.000 0.283 110 R C 0.428 176.687 176.300 -0.068 0.000 1.072 110 R CA -0.026 55.997 56.100 -0.128 0.000 1.048 110 R CB 0.989 31.235 30.300 -0.089 0.000 0.983 110 R HN 0.126 nan 8.270 nan 0.000 0.450 111 G N 0.431 109.223 108.800 -0.014 0.000 2.816 111 G HA2 0.226 4.186 3.960 -0.000 0.000 0.288 111 G HA3 0.226 4.186 3.960 -0.000 0.000 0.288 111 G C -0.109 174.768 174.900 -0.039 0.000 1.334 111 G CA -0.755 44.354 45.100 0.015 0.000 0.978 111 G HN 0.633 nan 8.290 nan 0.000 0.493 112 K N -1.246 119.067 120.400 -0.145 0.000 2.444 112 K HA 0.197 4.517 4.320 -0.000 0.000 0.193 112 K C -0.690 175.696 176.600 -0.357 0.000 1.024 112 K CA 0.156 56.276 56.287 -0.278 0.000 1.077 112 K CB -0.022 32.248 32.500 -0.383 0.000 0.833 112 K HN 0.323 nan 8.250 nan 0.000 0.517 113 Y N 0.607 120.932 120.300 0.042 0.000 2.419 113 Y HA 0.391 4.941 4.550 0.000 0.000 0.328 113 Y C -0.009 175.938 175.900 0.078 0.000 1.162 113 Y CA -1.335 56.800 58.100 0.060 0.000 1.174 113 Y CB 1.778 40.265 38.460 0.046 0.000 1.228 113 Y HN -0.310 nan 8.280 nan 0.000 0.473 114 V N 3.337 123.439 119.914 0.312 0.000 2.495 114 V HA 0.546 4.666 4.120 -0.000 0.000 0.298 114 V C -0.833 175.433 176.094 0.288 0.000 1.031 114 V CA -0.871 61.581 62.300 0.252 0.000 0.871 114 V CB 1.628 33.588 31.823 0.228 0.000 0.988 114 V HN 0.508 nan 8.190 nan 0.000 0.432 115 V N 3.525 123.595 119.914 0.260 0.000 2.487 115 V HA 0.446 4.566 4.120 -0.000 0.000 0.298 115 V C -0.375 175.940 176.094 0.368 0.000 1.028 115 V CA -0.488 61.985 62.300 0.289 0.000 0.860 115 V CB 1.785 33.749 31.823 0.235 0.000 0.991 115 V HN 0.962 nan 8.190 nan 0.000 0.427 116 C N 6.262 125.783 119.300 0.369 0.000 2.322 116 C HA 0.909 5.369 4.460 -0.000 0.000 0.324 116 C C -0.289 174.948 174.990 0.410 0.000 1.284 116 C CA -0.802 58.409 59.018 0.320 0.000 1.606 116 C CB -0.206 27.728 27.740 0.324 0.000 2.251 116 C HN 0.858 nan 8.230 nan 0.000 0.502 117 F N 0.306 120.350 119.950 0.155 0.000 2.686 117 F HA 0.713 5.239 4.527 0.000 0.000 0.311 117 F C -1.222 174.575 175.800 -0.005 0.000 1.128 117 F CA -1.154 56.935 58.000 0.148 0.000 0.946 117 F CB 1.101 40.189 39.000 0.147 0.000 1.336 117 F HN 0.318 nan 8.300 nan 0.000 0.457 118 D N 2.253 122.792 120.400 0.231 0.000 2.454 118 D HA 0.481 5.121 4.640 -0.000 0.000 0.247 118 D C -2.139 174.335 176.300 0.289 0.000 1.129 118 D CA -2.566 51.488 54.000 0.090 0.000 0.877 118 D CB 1.998 42.915 40.800 0.195 0.000 1.082 118 D HN 0.180 nan 8.370 nan 0.000 0.537 119 P HA -0.098 nan 4.420 nan 0.000 0.216 119 P C -0.008 177.440 177.300 0.248 0.000 1.157 119 P CA 0.704 64.014 63.100 0.350 0.000 0.880 119 P CB 0.321 32.195 31.700 0.289 0.000 0.791 120 L N -0.749 120.585 121.223 0.184 0.000 2.534 120 L HA 0.336 4.676 4.340 -0.000 0.000 0.259 120 L C -1.147 175.807 176.870 0.140 0.000 1.108 120 L CA -1.028 53.919 54.840 0.178 0.000 0.905 120 L CB 0.450 42.584 42.059 0.125 0.000 1.138 120 L HN -0.275 nan 8.230 nan 0.000 0.475 121 D N 2.868 123.356 120.400 0.147 0.000 2.425 121 D HA 0.461 5.101 4.640 -0.000 0.000 0.247 121 D C 1.324 177.676 176.300 0.087 0.000 1.147 121 D CA 1.596 55.659 54.000 0.105 0.000 0.879 121 D CB 0.900 41.748 40.800 0.082 0.000 1.179 121 D HN 0.850 nan 8.370 nan 0.000 0.456 122 G N 2.600 111.444 108.800 0.073 0.000 2.157 122 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.248 122 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.248 122 G C 1.133 176.071 174.900 0.064 0.000 0.979 122 G CA 0.783 45.920 45.100 0.062 0.000 0.650 122 G HN 0.842 nan 8.290 nan 0.000 0.529 123 S N -0.097 115.645 115.700 0.069 0.000 2.447 123 S HA 0.009 4.479 4.470 -0.000 0.000 0.233 123 S C 2.272 176.902 174.600 0.050 0.000 1.006 123 S CA 1.751 59.986 58.200 0.059 0.000 0.957 123 S CB -0.224 63.011 63.200 0.058 0.000 0.773 123 S HN 0.678 nan 8.310 nan 0.000 0.507 124 S N 2.651 118.382 115.700 0.053 0.000 2.370 124 S HA -0.055 4.415 4.470 -0.000 0.000 0.226 124 S C 1.457 176.086 174.600 0.048 0.000 1.033 124 S CA 1.591 59.821 58.200 0.050 0.000 1.011 124 S CB -0.494 62.741 63.200 0.059 0.000 0.852 124 S HN 0.641 nan 8.310 nan 0.000 0.457 125 N N 0.340 119.069 118.700 0.049 0.000 2.238 125 N HA 0.348 5.088 4.740 -0.000 0.000 0.222 125 N C 0.922 176.455 175.510 0.039 0.000 1.133 125 N CA -0.103 52.973 53.050 0.044 0.000 0.854 125 N CB -0.073 38.441 38.487 0.045 0.000 1.041 125 N HN 0.316 nan 8.380 nan 0.000 0.510 126 I N -0.066 120.528 120.570 0.040 0.000 2.700 126 I HA -0.244 3.926 4.170 -0.000 0.000 0.261 126 I C 0.404 176.541 176.117 0.033 0.000 1.219 126 I CA 1.307 62.631 61.300 0.039 0.000 1.463 126 I CB 0.183 38.208 38.000 0.040 0.000 1.092 126 I HN 0.120 nan 8.210 nan 0.000 0.452 127 D N 0.255 120.675 120.400 0.033 0.000 2.263 127 D HA -0.202 4.438 4.640 -0.000 0.000 0.208 127 D C 2.002 178.318 176.300 0.027 0.000 0.971 127 D CA 1.389 55.407 54.000 0.031 0.000 0.867 127 D CB -0.351 40.468 40.800 0.032 0.000 0.929 127 D HN 0.602 nan 8.370 nan 0.000 0.492 128 C N -0.554 118.761 119.300 0.026 0.000 2.625 128 C HA 0.419 4.879 4.460 -0.000 0.000 0.285 128 C C 1.167 176.169 174.990 0.021 0.000 1.279 128 C CA -0.731 58.300 59.018 0.022 0.000 1.698 128 C CB -1.452 26.301 27.740 0.023 0.000 1.821 128 C HN 0.387 nan 8.230 nan 0.000 0.600 129 L N -0.841 120.396 121.223 0.023 0.000 4.040 129 L HA -0.160 4.180 4.340 -0.000 0.000 0.410 129 L C 0.682 177.569 176.870 0.029 0.000 1.187 129 L CA 0.360 55.215 54.840 0.024 0.000 0.956 129 L CB -2.276 39.794 42.059 0.018 0.000 2.022 129 L HN 0.523 nan 8.230 nan 0.000 0.897 130 V N 0.686 120.617 119.914 0.028 0.000 2.963 130 V HA 0.163 4.283 4.120 -0.000 0.000 0.306 130 V C 1.348 177.464 176.094 0.037 0.000 1.077 130 V CA 0.561 62.876 62.300 0.025 0.000 1.124 130 V CB 1.733 33.566 31.823 0.017 0.000 0.987 130 V HN 0.351 nan 8.190 nan 0.000 0.487 131 S N 4.278 119.997 115.700 0.032 0.000 2.558 131 S HA 0.366 4.836 4.470 -0.000 0.000 0.288 131 S C -0.225 174.411 174.600 0.059 0.000 1.318 131 S CA 0.142 58.371 58.200 0.049 0.000 1.056 131 S CB 0.813 64.026 63.200 0.022 0.000 0.853 131 S HN 1.155 nan 8.310 nan 0.000 0.505 132 V N -0.048 119.939 119.914 0.123 0.000 3.158 132 V HA 1.112 5.232 4.120 -0.000 0.000 0.311 132 V C 0.185 176.406 176.094 0.212 0.000 1.181 132 V CA -0.486 61.908 62.300 0.157 0.000 1.054 132 V CB 1.681 33.614 31.823 0.183 0.000 1.085 132 V HN 0.991 nan 8.190 nan 0.000 0.446 133 G N -0.526 108.393 108.800 0.198 0.000 2.600 133 G HA2 0.626 4.586 3.960 -0.000 0.000 0.293 133 G HA3 0.626 4.586 3.960 -0.000 0.000 0.293 133 G C -1.276 173.739 174.900 0.192 0.000 1.408 133 G CA -0.280 44.851 45.100 0.052 0.000 0.782 133 G HN 0.909 nan 8.290 nan 0.000 0.482 134 T N 0.735 115.373 114.554 0.140 0.000 2.807 134 T HA 0.635 4.985 4.350 -0.000 0.000 0.279 134 T C -0.260 174.605 174.700 0.276 0.000 0.993 134 T CA -0.101 62.158 62.100 0.265 0.000 0.970 134 T CB 1.055 70.114 68.868 0.318 0.000 0.950 134 T HN 0.429 nan 8.240 nan 0.000 0.441 135 I N 4.156 124.901 120.570 0.292 0.000 2.530 135 I HA 0.716 4.886 4.170 -0.000 0.000 0.297 135 I C -0.808 175.519 176.117 0.350 0.000 1.011 135 I CA -1.181 60.259 61.300 0.234 0.000 1.107 135 I CB 1.539 39.629 38.000 0.150 0.000 1.285 135 I HN 0.644 nan 8.210 nan 0.000 0.436 136 F N 2.361 122.408 119.950 0.162 0.000 2.631 136 F HA 0.930 5.457 4.527 -0.000 0.000 0.308 136 F C -0.478 175.354 175.800 0.053 0.000 1.097 136 F CA -0.928 57.158 58.000 0.144 0.000 0.952 136 F CB 1.671 40.710 39.000 0.066 0.000 1.307 136 F HN 0.437 nan 8.300 nan 0.000 0.450 137 G N 2.473 111.384 108.800 0.185 0.000 2.687 137 G HA2 0.666 4.626 3.960 -0.000 0.000 0.301 137 G HA3 0.666 4.626 3.960 -0.000 0.000 0.301 137 G C -1.896 172.966 174.900 -0.062 0.000 1.416 137 G CA -0.880 44.177 45.100 -0.072 0.000 1.005 137 G HN 0.791 nan 8.290 nan 0.000 0.509 138 I N 1.704 122.130 120.570 -0.239 0.000 2.406 138 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 138 I C -0.964 174.965 176.117 -0.313 0.000 0.999 138 I CA -0.815 60.387 61.300 -0.165 0.000 1.124 138 I CB 1.682 39.602 38.000 -0.134 0.000 1.289 138 I HN 0.400 nan 8.210 nan 0.000 0.441 139 Y N 4.006 124.369 120.300 0.105 0.000 2.549 139 Y HA 0.564 5.114 4.550 0.000 0.000 0.339 139 Y C 0.134 176.186 175.900 0.254 0.000 1.053 139 Y CA -0.900 57.274 58.100 0.124 0.000 1.105 139 Y CB 1.642 40.145 38.460 0.073 0.000 1.258 139 Y HN 0.447 nan 8.280 nan 0.000 0.478 140 R N 2.372 123.094 120.500 0.371 0.000 2.297 140 R HA 0.257 4.597 4.340 -0.000 0.000 0.308 140 R C -0.476 175.878 176.300 0.091 0.000 1.029 140 R CA -0.778 55.430 56.100 0.180 0.000 0.929 140 R CB 0.692 31.061 30.300 0.114 0.000 1.046 140 R HN 0.700 nan 8.270 nan 0.000 0.461 141 K N 3.774 124.175 120.400 0.003 0.000 2.472 141 K HA -0.093 4.227 4.320 -0.000 0.000 0.280 141 K C 0.356 176.948 176.600 -0.013 0.000 1.028 141 K CA 0.476 56.762 56.287 -0.002 0.000 1.045 141 K CB 0.722 33.204 32.500 -0.030 0.000 0.902 141 K HN 0.620 nan 8.250 nan 0.000 0.478 142 K N 2.241 122.638 120.400 -0.006 0.000 2.352 142 K HA 0.001 4.321 4.320 -0.000 0.000 0.194 142 K C 0.196 176.787 176.600 -0.014 0.000 1.038 142 K CA 0.143 56.426 56.287 -0.007 0.000 1.023 142 K CB 0.287 32.786 32.500 -0.002 0.000 0.840 142 K HN 0.722 nan 8.250 nan 0.000 0.519 143 S N -0.849 114.841 115.700 -0.018 0.000 2.669 143 S HA 0.151 4.621 4.470 -0.000 0.000 0.270 143 S C 0.566 175.154 174.600 -0.020 0.000 1.225 143 S CA -0.568 57.621 58.200 -0.018 0.000 0.991 143 S CB 1.620 64.809 63.200 -0.019 0.000 0.987 143 S HN 0.085 nan 8.310 nan 0.000 0.552 144 T N 0.537 115.081 114.554 -0.018 0.000 3.044 144 T HA 0.163 4.513 4.350 -0.000 0.000 0.260 144 T C 0.276 174.965 174.700 -0.017 0.000 1.019 144 T CA -0.201 61.888 62.100 -0.018 0.000 0.921 144 T CB -0.348 68.511 68.868 -0.015 0.000 1.053 144 T HN 0.822 nan 8.240 nan 0.000 0.533 145 D N 1.075 121.465 120.400 -0.016 0.000 2.469 145 D HA 0.156 4.796 4.640 -0.000 0.000 0.278 145 D C 0.017 176.307 176.300 -0.016 0.000 1.231 145 D CA -0.643 53.348 54.000 -0.015 0.000 1.075 145 D CB 0.779 41.571 40.800 -0.013 0.000 1.121 145 D HN 0.061 nan 8.370 nan 0.000 0.571 146 E N -0.162 120.029 120.200 -0.015 0.000 2.338 146 E HA 0.197 4.547 4.350 -0.000 0.000 0.272 146 E C -2.102 174.490 176.600 -0.014 0.000 1.029 146 E CA -1.612 54.779 56.400 -0.016 0.000 0.872 146 E CB 0.594 30.285 29.700 -0.015 0.000 1.015 146 E HN 0.159 nan 8.360 nan 0.000 0.417 147 P HA -0.076 nan 4.420 nan 0.000 0.262 147 P C -1.072 176.226 177.300 -0.003 0.000 1.182 147 P CA 0.443 63.539 63.100 -0.007 0.000 0.761 147 P CB 0.647 32.344 31.700 -0.006 0.000 0.795 148 S N 0.456 116.156 115.700 -0.001 0.000 2.688 148 S HA 0.286 4.756 4.470 -0.000 0.000 0.275 148 S C 0.942 175.545 174.600 0.005 0.000 1.175 148 S CA -0.765 57.436 58.200 0.002 0.000 0.818 148 S CB 1.307 64.505 63.200 -0.003 0.000 1.157 148 S HN 0.369 nan 8.310 nan 0.000 0.482 149 E N 0.576 120.782 120.200 0.011 0.000 2.160 149 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 149 E C 1.129 177.721 176.600 -0.014 0.000 0.991 149 E CA 1.165 57.570 56.400 0.008 0.000 0.810 149 E CB -0.043 29.672 29.700 0.026 0.000 0.742 149 E HN 0.459 nan 8.360 nan 0.000 0.466 150 K N 0.873 121.264 120.400 -0.016 0.000 2.211 150 K HA -0.151 4.169 4.320 -0.000 0.000 0.204 150 K C 1.405 177.977 176.600 -0.048 0.000 1.047 150 K CA 0.974 57.242 56.287 -0.031 0.000 0.935 150 K CB -0.229 32.257 32.500 -0.023 0.000 0.728 150 K HN 0.291 nan 8.250 nan 0.000 0.452 151 D N 0.669 121.047 120.400 -0.037 0.000 2.310 151 D HA -0.073 4.567 4.640 -0.000 0.000 0.212 151 D C 1.300 177.551 176.300 -0.082 0.000 0.965 151 D CA 0.714 54.687 54.000 -0.046 0.000 0.879 151 D CB 0.224 41.016 40.800 -0.014 0.000 0.921 151 D HN 0.177 nan 8.370 nan 0.000 0.510 152 A N 0.127 122.901 122.820 -0.076 0.000 2.275 152 A HA 0.136 4.456 4.320 -0.000 0.000 0.212 152 A C 1.302 178.770 177.584 -0.193 0.000 1.201 152 A CA -0.158 51.814 52.037 -0.108 0.000 0.843 152 A CB -0.049 18.937 19.000 -0.024 0.000 0.873 152 A HN 0.123 nan 8.150 nan 0.000 0.492 153 L N 1.441 122.565 121.223 -0.165 0.000 2.648 153 L HA 0.192 4.532 4.340 -0.000 0.000 0.238 153 L C -0.297 176.452 176.870 -0.202 0.000 1.316 153 L CA -0.069 54.677 54.840 -0.157 0.000 1.241 153 L CB -0.365 41.638 42.059 -0.094 0.000 1.499 153 L HN 0.433 nan 8.230 nan 0.000 0.411 154 Q N 1.743 121.327 119.800 -0.360 0.000 2.345 154 Q HA 0.498 4.838 4.340 -0.000 0.000 0.268 154 Q C -2.396 173.446 176.000 -0.264 0.000 1.054 154 Q CA -2.130 53.458 55.803 -0.359 0.000 0.835 154 Q CB 2.224 30.616 28.738 -0.577 0.000 1.339 154 Q HN 0.074 nan 8.270 nan 0.000 0.447 155 P HA -0.032 nan 4.420 nan 0.000 0.271 155 P C 0.377 177.769 177.300 0.155 0.000 1.218 155 P CA 0.100 63.212 63.100 0.021 0.000 0.780 155 P CB 0.751 32.470 31.700 0.032 0.000 0.901 156 G N 2.397 111.311 108.800 0.190 0.000 2.499 156 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.221 156 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.221 156 G C 1.617 176.653 174.900 0.228 0.000 1.109 156 G CA 0.365 45.619 45.100 0.256 0.000 0.749 156 G HN 0.418 nan 8.290 nan 0.000 0.568 157 R N 0.891 121.504 120.500 0.189 0.000 2.193 157 R HA 0.004 4.344 4.340 -0.000 0.000 0.229 157 R C 1.919 178.331 176.300 0.187 0.000 1.110 157 R CA 1.380 57.584 56.100 0.174 0.000 0.988 157 R CB -0.637 29.735 30.300 0.119 0.000 0.871 157 R HN 0.536 nan 8.270 nan 0.000 0.458 158 N N -0.649 118.192 118.700 0.234 0.000 2.398 158 N HA 0.046 4.786 4.740 -0.000 0.000 0.188 158 N C -0.443 175.196 175.510 0.214 0.000 1.122 158 N CA -0.333 52.867 53.050 0.249 0.000 0.866 158 N CB 0.198 38.848 38.487 0.272 0.000 0.970 158 N HN 0.097 nan 8.380 nan 0.000 0.462 159 L N 1.602 122.815 121.223 -0.015 0.000 2.525 159 L HA -0.050 4.290 4.340 -0.000 0.000 0.278 159 L C 1.681 178.345 176.870 -0.342 0.000 1.218 159 L CA -0.234 54.282 54.840 -0.539 0.000 0.878 159 L CB 0.798 42.252 42.059 -1.008 0.000 1.127 159 L HN 0.066 nan 8.230 nan 0.000 0.492 160 V N 0.125 119.864 119.914 -0.292 0.000 3.125 160 V HA 0.520 4.640 4.120 -0.000 0.000 0.249 160 V C 0.611 176.629 176.094 -0.127 0.000 1.113 160 V CA 0.722 62.964 62.300 -0.096 0.000 1.106 160 V CB 0.123 31.952 31.823 0.010 0.000 0.768 160 V HN 0.761 nan 8.190 nan 0.000 0.468 161 A N -0.707 121.938 122.820 -0.290 0.000 2.594 161 A HA 0.966 5.286 4.320 -0.000 0.000 0.296 161 A C -0.720 176.711 177.584 -0.256 0.000 1.061 161 A CA 0.023 51.970 52.037 -0.150 0.000 0.689 161 A CB 1.332 20.313 19.000 -0.032 0.000 1.280 161 A HN 1.824 nan 8.150 nan 0.000 0.406 162 A N -0.193 122.542 122.820 -0.141 0.000 2.601 162 A HA 1.055 5.375 4.320 -0.000 0.000 0.291 162 A C -0.031 177.251 177.584 -0.504 0.000 1.075 162 A CA 0.234 52.059 52.037 -0.353 0.000 0.671 162 A CB 0.824 19.604 19.000 -0.366 0.000 1.277 162 A HN 2.831 nan 8.150 nan 0.000 0.417 163 G N -1.198 106.921 108.800 -1.135 0.000 2.360 163 G HA2 0.687 4.647 3.960 -0.000 0.000 0.276 163 G HA3 0.687 4.647 3.960 -0.000 0.000 0.276 163 G C -1.339 173.056 174.900 -0.842 0.000 1.256 163 G CA 0.613 45.190 45.100 -0.871 0.000 0.890 163 G HN 2.362 nan 8.290 nan 0.000 0.486 164 Y N -2.688 117.395 120.300 -0.361 0.000 2.677 164 Y HA 0.819 5.369 4.550 -0.000 0.000 0.334 164 Y C -0.468 175.412 175.900 -0.034 0.000 1.196 164 Y CA -1.170 56.861 58.100 -0.115 0.000 1.059 164 Y CB 1.115 39.490 38.460 -0.141 0.000 1.315 164 Y HN 1.539 nan 8.280 nan 0.000 0.455 165 A N 2.174 125.078 122.820 0.141 0.000 2.318 165 A HA 0.703 5.023 4.320 -0.000 0.000 0.317 165 A C -2.025 175.352 177.584 -0.345 0.000 1.159 165 A CA -0.676 51.282 52.037 -0.131 0.000 0.799 165 A CB 1.278 20.179 19.000 -0.165 0.000 1.194 165 A HN 0.887 nan 8.150 nan 0.000 0.479 166 L N 2.872 123.915 121.223 -0.300 0.000 2.287 166 L HA 0.631 4.971 4.340 -0.000 0.000 0.287 166 L C -1.555 175.091 176.870 -0.373 0.000 1.022 166 L CA -0.313 54.331 54.840 -0.328 0.000 0.814 166 L CB 0.596 42.528 42.059 -0.211 0.000 1.217 166 L HN 0.566 nan 8.230 nan 0.000 0.420 167 Y N 5.453 125.781 120.300 0.047 0.000 2.907 167 Y HA 0.626 5.176 4.550 0.000 0.000 0.332 167 Y C 0.909 176.822 175.900 0.022 0.000 1.211 167 Y CA -0.245 57.880 58.100 0.041 0.000 1.387 167 Y CB 0.363 38.850 38.460 0.046 0.000 1.396 167 Y HN 0.726 nan 8.280 nan 0.000 0.519 168 G N 0.297 109.153 108.800 0.092 0.000 3.134 168 G HA2 0.158 4.118 3.960 -0.000 0.000 0.158 168 G HA3 0.158 4.118 3.960 -0.000 0.000 0.158 168 G C 1.119 176.058 174.900 0.065 0.000 1.334 168 G CA 0.015 45.154 45.100 0.064 0.000 1.001 168 G HN 0.383 nan 8.290 nan 0.000 0.600 169 S N -0.502 115.228 115.700 0.051 0.000 2.387 169 S HA 0.253 4.723 4.470 -0.000 0.000 0.230 169 S C 1.032 175.659 174.600 0.045 0.000 1.035 169 S CA 1.428 59.655 58.200 0.045 0.000 1.014 169 S CB -0.380 62.846 63.200 0.043 0.000 0.836 169 S HN 1.397 nan 8.310 nan 0.000 0.466 170 A N -0.029 122.820 122.820 0.047 0.000 2.532 170 A HA 0.709 5.029 4.320 -0.000 0.000 0.290 170 A C -0.550 177.072 177.584 0.064 0.000 1.143 170 A CA -0.719 51.346 52.037 0.048 0.000 0.728 170 A CB 1.143 20.165 19.000 0.036 0.000 1.317 170 A HN 0.160 nan 8.150 nan 0.000 0.414 171 T N 1.669 116.273 114.554 0.084 0.000 2.767 171 T HA 0.570 4.920 4.350 -0.000 0.000 0.284 171 T C -0.357 174.431 174.700 0.146 0.000 0.973 171 T CA 0.108 62.287 62.100 0.131 0.000 0.996 171 T CB 0.377 69.380 68.868 0.225 0.000 0.927 171 T HN 0.605 nan 8.240 nan 0.000 0.456 172 M N 4.324 123.975 119.600 0.085 0.000 2.457 172 M HA 0.662 5.142 4.480 -0.000 0.000 0.300 172 M C -2.024 174.285 176.300 0.015 0.000 1.141 172 M CA -1.170 54.190 55.300 0.099 0.000 0.901 172 M CB 1.752 34.321 32.600 -0.052 0.000 1.687 172 M HN 0.480 nan 8.290 nan 0.000 0.449 173 L N 5.544 126.762 121.223 -0.009 0.000 2.305 173 L HA 0.636 4.976 4.340 -0.000 0.000 0.284 173 L C -1.649 175.107 176.870 -0.191 0.000 1.013 173 L CA -0.382 54.302 54.840 -0.260 0.000 0.819 173 L CB 1.739 43.330 42.059 -0.781 0.000 1.227 173 L HN 0.542 nan 8.230 nan 0.000 0.417 174 V N 6.393 126.066 119.914 -0.402 0.000 2.347 174 V HA 0.437 4.557 4.120 -0.000 0.000 0.280 174 V C -0.445 175.468 176.094 -0.302 0.000 1.021 174 V CA -0.513 61.535 62.300 -0.421 0.000 0.847 174 V CB 1.415 32.726 31.823 -0.854 0.000 0.990 174 V HN 0.648 nan 8.190 nan 0.000 0.444 175 L N 5.562 126.746 121.223 -0.065 0.000 2.325 175 L HA 0.908 5.248 4.340 -0.000 0.000 0.281 175 L C 0.036 176.944 176.870 0.063 0.000 1.004 175 L CA -0.128 54.735 54.840 0.039 0.000 0.823 175 L CB 1.410 43.535 42.059 0.109 0.000 1.236 175 L HN 0.690 nan 8.230 nan 0.000 0.415 176 A N 6.590 129.458 122.820 0.079 0.000 2.342 176 A HA 0.945 5.264 4.320 -0.000 0.000 0.323 176 A C -0.674 177.089 177.584 0.298 0.000 1.125 176 A CA -0.541 51.574 52.037 0.129 0.000 0.785 176 A CB 1.021 20.068 19.000 0.078 0.000 1.221 176 A HN 0.807 nan 8.150 nan 0.000 0.463 177 M N 0.212 119.951 119.600 0.231 0.000 3.213 177 M HA 0.276 4.756 4.480 -0.000 0.000 0.278 177 M C -0.267 176.124 176.300 0.152 0.000 1.332 177 M CA -0.807 54.651 55.300 0.262 0.000 0.810 177 M CB 0.954 33.665 32.600 0.184 0.000 1.676 177 M HN 0.624 nan 8.290 nan 0.000 0.463 178 D N 0.876 121.363 120.400 0.144 0.000 2.158 178 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 178 D C 1.806 178.136 176.300 0.050 0.000 0.995 178 D CA 1.681 55.729 54.000 0.080 0.000 0.846 178 D CB -0.140 40.707 40.800 0.079 0.000 0.941 178 D HN 0.753 nan 8.370 nan 0.000 0.456 179 C N -0.906 118.437 119.300 0.072 0.000 2.491 179 C HA 0.502 4.962 4.460 -0.000 0.000 0.277 179 C C 1.345 176.381 174.990 0.077 0.000 1.455 179 C CA 0.130 59.194 59.018 0.076 0.000 1.758 179 C CB -1.104 26.698 27.740 0.103 0.000 1.745 179 C HN 0.393 nan 8.230 nan 0.000 0.558 180 G N -0.552 108.281 108.800 0.055 0.000 2.331 180 G HA2 0.232 4.192 3.960 -0.000 0.000 0.479 180 G HA3 0.232 4.192 3.960 -0.000 0.000 0.479 180 G C -1.196 173.715 174.900 0.018 0.000 1.262 180 G CA -0.226 44.882 45.100 0.014 0.000 1.029 180 G HN 0.701 nan 8.290 nan 0.000 0.487 181 V N 1.152 121.051 119.914 -0.024 0.000 2.398 181 V HA 0.650 4.770 4.120 -0.000 0.000 0.286 181 V C -0.081 175.961 176.094 -0.087 0.000 1.026 181 V CA -0.695 61.578 62.300 -0.044 0.000 0.868 181 V CB 1.404 33.186 31.823 -0.069 0.000 0.982 181 V HN 0.693 nan 8.190 nan 0.000 0.443 182 N N 2.499 121.135 118.700 -0.107 0.000 2.258 182 N HA 0.607 5.347 4.740 -0.000 0.000 0.299 182 N C -1.252 174.093 175.510 -0.276 0.000 1.047 182 N CA -0.417 52.456 53.050 -0.294 0.000 0.814 182 N CB 1.813 39.977 38.487 -0.538 0.000 1.413 182 N HN 0.616 nan 8.380 nan 0.000 0.478 183 C N 2.059 121.103 119.300 -0.426 0.000 2.303 183 C HA 0.578 5.038 4.460 -0.000 0.000 0.326 183 C C -0.885 173.841 174.990 -0.440 0.000 1.285 183 C CA -0.807 58.053 59.018 -0.264 0.000 1.675 183 C CB -1.237 26.419 27.740 -0.140 0.000 2.289 183 C HN 0.579 nan 8.230 nan 0.000 0.512 184 F N 2.780 122.663 119.950 -0.112 0.000 2.507 184 F HA 0.602 5.129 4.527 0.001 0.000 0.325 184 F C 0.159 176.053 175.800 0.156 0.000 1.116 184 F CA -0.946 57.055 58.000 0.002 0.000 0.930 184 F CB 1.290 40.284 39.000 -0.009 0.000 1.146 184 F HN 0.377 nan 8.300 nan 0.000 0.447 185 M N 3.954 123.728 119.600 0.290 0.000 2.209 185 M HA 0.476 4.956 4.480 -0.000 0.000 0.355 185 M C -1.272 175.131 176.300 0.172 0.000 1.171 185 M CA -0.874 54.552 55.300 0.210 0.000 1.069 185 M CB 1.072 33.722 32.600 0.084 0.000 1.622 185 M HN 0.531 nan 8.290 nan 0.000 0.459 186 L N 5.192 126.430 121.223 0.025 0.000 2.313 186 L HA 0.318 4.658 4.340 -0.000 0.000 0.282 186 L C -0.723 176.035 176.870 -0.187 0.000 1.092 186 L CA 0.461 55.072 54.840 -0.382 0.000 0.831 186 L CB 0.229 41.928 42.059 -0.600 0.000 1.159 186 L HN 0.621 nan 8.230 nan 0.000 0.442 187 D N 7.223 127.519 120.400 -0.173 0.000 2.411 187 D HA 0.261 4.901 4.640 -0.000 0.000 0.225 187 D C -1.876 174.357 176.300 -0.112 0.000 1.156 187 D CA -2.003 51.940 54.000 -0.096 0.000 0.874 187 D CB 1.751 42.516 40.800 -0.058 0.000 1.034 187 D HN 0.385 nan 8.370 nan 0.000 0.502 188 P HA -0.115 nan 4.420 nan 0.000 0.219 188 P C 0.990 178.255 177.300 -0.059 0.000 1.146 188 P CA 0.967 64.021 63.100 -0.077 0.000 0.808 188 P CB 0.296 31.966 31.700 -0.051 0.000 0.779 189 A N -0.131 122.660 122.820 -0.047 0.000 1.972 189 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 189 A C 1.902 179.463 177.584 -0.037 0.000 1.169 189 A CA 1.681 53.697 52.037 -0.035 0.000 0.635 189 A CB -1.193 17.791 19.000 -0.026 0.000 0.810 189 A HN 0.389 nan 8.150 nan 0.000 0.446 190 I N -5.873 114.669 120.570 -0.047 0.000 4.225 190 I HA 0.487 4.657 4.170 -0.000 0.000 0.327 190 I C 0.960 177.040 176.117 -0.061 0.000 1.422 190 I CA 0.243 61.517 61.300 -0.043 0.000 1.150 190 I CB -0.054 37.928 38.000 -0.030 0.000 1.192 190 I HN 0.285 nan 8.210 nan 0.000 0.440 191 G N 2.370 111.114 108.800 -0.093 0.000 2.366 191 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.299 191 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.299 191 G C -0.331 174.482 174.900 -0.145 0.000 1.020 191 G CA 0.837 45.858 45.100 -0.132 0.000 1.026 191 G HN 0.671 nan 8.290 nan 0.000 0.512 192 E N -1.020 119.084 120.200 -0.161 0.000 2.256 192 E HA 0.677 5.027 4.350 -0.000 0.000 0.268 192 E C -0.582 175.942 176.600 -0.127 0.000 0.877 192 E CA -1.034 55.309 56.400 -0.095 0.000 0.757 192 E CB 0.642 30.331 29.700 -0.017 0.000 1.183 192 E HN 0.068 nan 8.360 nan 0.000 0.418 193 F N 4.578 124.545 119.950 0.028 0.000 2.413 193 F HA 0.296 4.822 4.527 -0.000 0.000 0.359 193 F C -0.004 175.901 175.800 0.175 0.000 1.122 193 F CA -0.478 57.566 58.000 0.074 0.000 1.160 193 F CB 0.454 39.446 39.000 -0.013 0.000 1.146 193 F HN 0.317 nan 8.300 nan 0.000 0.514 194 I N 5.438 126.198 120.570 0.317 0.000 2.331 194 I HA 0.122 4.292 4.170 -0.000 0.000 0.292 194 I C -0.129 176.086 176.117 0.164 0.000 0.998 194 I CA -0.959 60.473 61.300 0.221 0.000 1.267 194 I CB 1.178 39.234 38.000 0.093 0.000 1.386 194 I HN 0.308 nan 8.210 nan 0.000 0.476 195 L N 8.765 130.010 121.223 0.036 0.000 2.500 195 L HA 0.089 4.429 4.340 -0.000 0.000 0.272 195 L C 0.809 177.507 176.870 -0.288 0.000 1.149 195 L CA 0.565 55.121 54.840 -0.472 0.000 0.897 195 L CB 0.641 42.377 42.059 -0.539 0.000 1.178 195 L HN 0.534 nan 8.230 nan 0.000 0.473 196 V N 0.054 119.788 119.914 -0.300 0.000 3.612 196 V HA 0.493 4.613 4.120 -0.000 0.000 0.268 196 V C -0.026 175.958 176.094 -0.184 0.000 1.365 196 V CA 0.089 62.285 62.300 -0.173 0.000 1.044 196 V CB 0.138 31.906 31.823 -0.093 0.000 0.820 196 V HN 0.758 nan 8.190 nan 0.000 0.444 197 D N 0.896 121.136 120.400 -0.267 0.000 2.602 197 D HA 0.473 5.113 4.640 -0.000 0.000 0.245 197 D C -0.826 175.306 176.300 -0.281 0.000 1.325 197 D CA -0.220 53.649 54.000 -0.218 0.000 0.952 197 D CB 1.839 42.539 40.800 -0.167 0.000 1.317 197 D HN 0.275 nan 8.370 nan 0.000 0.577 198 K N 1.409 121.678 120.400 -0.218 0.000 2.130 198 K HA 0.320 4.640 4.320 -0.000 0.000 0.268 198 K C -0.350 176.173 176.600 -0.128 0.000 0.983 198 K CA -0.802 55.362 56.287 -0.204 0.000 0.893 198 K CB 0.975 33.389 32.500 -0.144 0.000 1.066 198 K HN 0.352 nan 8.250 nan 0.000 0.450 199 D N 1.442 121.780 120.400 -0.104 0.000 2.810 199 D HA -0.159 4.481 4.640 -0.000 0.000 0.224 199 D C -0.808 175.453 176.300 -0.066 0.000 1.222 199 D CA 0.344 54.311 54.000 -0.056 0.000 0.698 199 D CB -0.623 40.163 40.800 -0.024 0.000 0.961 199 D HN 0.168 nan 8.370 nan 0.000 0.403 200 V N 2.405 122.268 119.914 -0.086 0.000 2.655 200 V HA 0.121 4.241 4.120 -0.000 0.000 0.300 200 V C 0.930 176.986 176.094 -0.064 0.000 1.044 200 V CA 0.366 62.617 62.300 -0.082 0.000 1.095 200 V CB 1.350 33.114 31.823 -0.097 0.000 0.952 200 V HN 0.139 nan 8.190 nan 0.000 0.485 201 K N 4.478 124.844 120.400 -0.057 0.000 2.378 201 K HA 0.539 4.859 4.320 -0.000 0.000 0.252 201 K C -0.532 176.043 176.600 -0.043 0.000 0.931 201 K CA -0.689 55.572 56.287 -0.044 0.000 0.794 201 K CB 2.853 35.333 32.500 -0.033 0.000 1.181 201 K HN 0.609 nan 8.250 nan 0.000 0.425 202 I N 1.291 121.841 120.570 -0.034 0.000 2.662 202 I HA 0.098 4.268 4.170 -0.000 0.000 0.291 202 I C 0.496 176.608 176.117 -0.009 0.000 1.046 202 I CA -0.365 60.919 61.300 -0.026 0.000 1.361 202 I CB 0.741 38.732 38.000 -0.015 0.000 1.429 202 I HN 0.437 nan 8.210 nan 0.000 0.558 203 K N 5.378 125.778 120.400 0.001 0.000 2.436 203 K HA -0.065 4.255 4.320 -0.000 0.000 0.275 203 K C 0.970 177.586 176.600 0.027 0.000 0.999 203 K CA 0.201 56.497 56.287 0.014 0.000 0.980 203 K CB 0.763 33.277 32.500 0.024 0.000 0.919 203 K HN 0.594 nan 8.250 nan 0.000 0.484 204 K N 2.743 123.159 120.400 0.027 0.000 2.103 204 K HA -0.169 4.151 4.320 -0.000 0.000 0.207 204 K C 0.028 176.663 176.600 0.059 0.000 1.048 204 K CA 1.604 57.913 56.287 0.037 0.000 0.930 204 K CB 0.141 32.660 32.500 0.032 0.000 0.716 204 K HN 0.453 nan 8.250 nan 0.000 0.444 205 K N -0.809 119.627 120.400 0.061 0.000 2.525 205 K HA 0.312 4.632 4.320 -0.000 0.000 0.254 205 K C -0.964 175.673 176.600 0.062 0.000 0.934 205 K CA -0.667 55.674 56.287 0.090 0.000 0.802 205 K CB 2.016 34.574 32.500 0.097 0.000 1.295 205 K HN 0.169 nan 8.250 nan 0.000 0.433 206 G N 1.506 110.357 108.800 0.086 0.000 2.938 206 G HA2 0.404 4.364 3.960 -0.000 0.000 0.258 206 G HA3 0.404 4.364 3.960 -0.000 0.000 0.258 206 G C -0.598 174.135 174.900 -0.278 0.000 1.356 206 G CA -0.534 44.562 45.100 -0.006 0.000 1.052 206 G HN 0.581 nan 8.290 nan 0.000 0.550 207 K N -0.560 119.586 120.400 -0.424 0.000 2.619 207 K HA 0.321 4.641 4.320 -0.000 0.000 0.201 207 K C -0.714 175.573 176.600 -0.521 0.000 1.090 207 K CA -0.089 55.624 56.287 -0.956 0.000 1.063 207 K CB 0.864 33.055 32.500 -0.515 0.000 0.810 207 K HN 0.144 nan 8.250 nan 0.000 0.506 208 I N 1.563 122.107 120.570 -0.044 0.000 2.619 208 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 208 I C -0.815 175.548 176.117 0.411 0.000 1.100 208 I CA -1.136 60.266 61.300 0.171 0.000 1.043 208 I CB 1.488 39.522 38.000 0.057 0.000 1.239 208 I HN 0.051 nan 8.210 nan 0.000 0.420 209 Y N 2.783 123.266 120.300 0.306 0.000 2.429 209 Y HA 0.780 5.330 4.550 -0.000 0.000 0.342 209 Y C -0.441 175.568 175.900 0.183 0.000 1.004 209 Y CA -1.267 56.970 58.100 0.227 0.000 1.075 209 Y CB 1.799 40.334 38.460 0.124 0.000 1.214 209 Y HN 0.470 nan 8.280 nan 0.000 0.455 210 S N 5.887 121.768 115.700 0.302 0.000 2.733 210 S HA 0.815 5.285 4.470 -0.000 0.000 0.294 210 S C -1.392 173.308 174.600 0.166 0.000 1.149 210 S CA -0.599 57.771 58.200 0.283 0.000 1.034 210 S CB 0.086 63.561 63.200 0.458 0.000 1.015 210 S HN 1.158 nan 8.310 nan 0.000 0.486 211 L N 2.472 123.692 121.223 -0.006 0.000 2.794 211 L HA 0.663 5.003 4.340 -0.000 0.000 0.261 211 L C -1.435 174.901 176.870 -0.890 0.000 0.989 211 L CA -1.074 53.493 54.840 -0.454 0.000 0.900 211 L CB 1.535 43.424 42.059 -0.284 0.000 1.473 211 L HN 0.502 nan 8.230 nan 0.000 0.414 212 N N 1.463 119.468 118.700 -1.157 0.000 2.415 212 N HA 0.127 4.867 4.740 -0.000 0.000 0.250 212 N C 0.294 175.656 175.510 -0.246 0.000 1.127 212 N CA 0.249 52.782 53.050 -0.862 0.000 0.945 212 N CB 0.703 38.828 38.487 -0.604 0.000 1.196 212 N HN 0.818 nan 8.380 nan 0.000 0.499 213 E N 1.525 121.652 120.200 -0.122 0.000 2.516 213 E HA -0.031 4.319 4.350 -0.000 0.000 0.199 213 E C 1.350 177.838 176.600 -0.185 0.000 1.069 213 E CA 0.135 56.560 56.400 0.042 0.000 0.876 213 E CB 0.165 29.940 29.700 0.124 0.000 0.843 213 E HN 0.723 nan 8.360 nan 0.000 0.530 214 G N 0.044 108.673 108.800 -0.285 0.000 2.509 214 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 214 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 214 G C 0.802 175.440 174.900 -0.437 0.000 1.124 214 G CA 0.253 45.145 45.100 -0.347 0.000 0.776 214 G HN 0.250 nan 8.290 nan 0.000 0.547 215 Y N 0.741 120.788 120.300 -0.420 0.000 2.466 215 Y HA 0.411 4.961 4.550 -0.000 0.000 0.272 215 Y C 2.586 177.835 175.900 -1.086 0.000 1.169 215 Y CA -0.687 57.089 58.100 -0.540 0.000 1.285 215 Y CB -0.195 38.053 38.460 -0.353 0.000 1.078 215 Y HN 0.227 nan 8.280 nan 0.000 0.523 216 A N 0.857 122.991 122.820 -1.143 0.000 1.909 216 A HA -0.387 3.933 4.320 -0.000 0.000 0.221 216 A C 2.366 179.638 177.584 -0.521 0.000 1.223 216 A CA 2.467 53.820 52.037 -1.140 0.000 0.658 216 A CB -0.707 18.070 19.000 -0.371 0.000 0.831 216 A HN 0.453 nan 8.150 nan 0.000 0.462 217 K N -1.061 119.170 120.400 -0.282 0.000 2.113 217 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 217 K C 0.423 176.980 176.600 -0.072 0.000 1.047 217 K CA 1.835 58.051 56.287 -0.118 0.000 0.928 217 K CB -0.185 32.269 32.500 -0.078 0.000 0.716 217 K HN 0.505 nan 8.250 nan 0.000 0.446 218 D N -0.344 119.995 120.400 -0.101 0.000 2.340 218 D HA 0.017 4.657 4.640 -0.000 0.000 0.217 218 D C -0.108 176.244 176.300 0.086 0.000 1.081 218 D CA -0.005 53.990 54.000 -0.008 0.000 0.842 218 D CB 0.027 40.826 40.800 -0.000 0.000 0.934 218 D HN -0.013 nan 8.370 nan 0.000 0.511 219 F N 1.880 121.845 119.950 0.025 0.000 2.595 219 F HA 0.025 4.552 4.527 0.000 0.000 0.359 219 F C 1.341 177.144 175.800 0.006 0.000 1.147 219 F CA -1.042 56.964 58.000 0.010 0.000 1.341 219 F CB 0.100 39.106 39.000 0.010 0.000 1.104 219 F HN -0.163 nan 8.300 nan 0.000 0.603 220 D N 4.134 124.660 120.400 0.210 0.000 2.362 220 D HA 0.145 4.785 4.640 -0.000 0.000 0.242 220 D C -1.464 174.854 176.300 0.030 0.000 1.132 220 D CA -1.381 52.675 54.000 0.094 0.000 0.907 220 D CB 1.067 41.917 40.800 0.083 0.000 1.195 220 D HN 0.134 nan 8.370 nan 0.000 0.429 221 P HA -0.229 nan 4.420 nan 0.000 0.216 221 P C 0.866 177.907 177.300 -0.432 0.000 1.150 221 P CA 1.468 64.522 63.100 -0.077 0.000 0.843 221 P CB -0.024 31.741 31.700 0.108 0.000 0.787 222 A N -0.103 122.355 122.820 -0.604 0.000 1.902 222 A HA -0.097 4.223 4.320 -0.000 0.000 0.217 222 A C 2.512 179.943 177.584 -0.255 0.000 1.181 222 A CA 1.734 53.341 52.037 -0.717 0.000 0.623 222 A CB -1.571 17.167 19.000 -0.437 0.000 0.818 222 A HN 0.079 nan 8.150 nan 0.000 0.443 223 V N -0.394 119.464 119.914 -0.094 0.000 2.358 223 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 223 V C 2.737 178.709 176.094 -0.204 0.000 1.047 223 V CA 2.412 64.657 62.300 -0.092 0.000 1.035 223 V CB -1.180 30.426 31.823 -0.362 0.000 0.658 223 V HN 0.596 nan 8.190 nan 0.000 0.452 224 T N -0.507 113.959 114.554 -0.147 0.000 2.684 224 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 224 T C 1.881 176.560 174.700 -0.035 0.000 1.036 224 T CA 2.014 64.101 62.100 -0.021 0.000 1.148 224 T CB -0.194 68.724 68.868 0.083 0.000 0.863 224 T HN 0.639 nan 8.240 nan 0.000 0.436 225 E N -0.404 119.763 120.200 -0.054 0.000 2.051 225 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 225 E C 2.058 178.643 176.600 -0.024 0.000 0.991 225 E CA 0.949 57.338 56.400 -0.018 0.000 0.799 225 E CB -0.245 29.468 29.700 0.021 0.000 0.748 225 E HN 0.602 nan 8.360 nan 0.000 0.449 226 Y N 1.226 121.452 120.300 -0.123 0.000 2.128 226 Y HA -0.253 4.297 4.550 -0.000 0.000 0.284 226 Y C 1.994 177.782 175.900 -0.186 0.000 1.154 226 Y CA 1.696 59.735 58.100 -0.103 0.000 1.149 226 Y CB -0.173 38.307 38.460 0.033 0.000 0.976 226 Y HN 0.111 nan 8.280 nan 0.000 0.505 227 I N 0.347 120.753 120.570 -0.273 0.000 2.286 227 I HA -0.276 3.894 4.170 -0.000 0.000 0.248 227 I C 2.337 178.229 176.117 -0.375 0.000 1.115 227 I CA 1.557 62.564 61.300 -0.488 0.000 1.392 227 I CB -1.530 36.262 38.000 -0.347 0.000 1.065 227 I HN 0.328 nan 8.210 nan 0.000 0.418 228 Q N 1.460 121.159 119.800 -0.167 0.000 2.135 228 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 228 Q C 2.284 178.270 176.000 -0.024 0.000 0.981 228 Q CA 1.625 57.421 55.803 -0.012 0.000 0.856 228 Q CB -0.092 28.648 28.738 0.003 0.000 0.902 228 Q HN 0.422 nan 8.270 nan 0.000 0.425 229 R N -0.369 120.023 120.500 -0.180 0.000 2.148 229 R HA -0.026 4.314 4.340 -0.000 0.000 0.223 229 R C 1.802 177.922 176.300 -0.300 0.000 1.088 229 R CA 0.898 56.880 56.100 -0.196 0.000 0.985 229 R CB -0.109 30.044 30.300 -0.246 0.000 0.880 229 R HN 0.096 nan 8.270 nan 0.000 0.451 230 K N 1.340 121.437 120.400 -0.505 0.000 2.167 230 K HA -0.023 4.297 4.320 -0.000 0.000 0.203 230 K C 1.780 178.242 176.600 -0.229 0.000 1.052 230 K CA 1.137 57.100 56.287 -0.539 0.000 0.956 230 K CB 0.110 32.114 32.500 -0.826 0.000 0.735 230 K HN 0.215 nan 8.250 nan 0.000 0.451 231 K N -0.710 119.561 120.400 -0.215 0.000 2.166 231 K HA 0.085 4.405 4.320 -0.000 0.000 0.201 231 K C 0.104 176.396 176.600 -0.514 0.000 1.052 231 K CA 0.545 56.668 56.287 -0.274 0.000 0.969 231 K CB 0.269 32.624 32.500 -0.241 0.000 0.761 231 K HN -0.050 nan 8.250 nan 0.000 0.459 232 F N 1.606 121.518 119.950 -0.063 0.000 2.550 232 F HA 0.300 4.827 4.527 0.000 0.000 0.348 232 F C -2.543 173.227 175.800 -0.050 0.000 1.219 232 F CA -2.770 55.207 58.000 -0.039 0.000 1.203 232 F CB 0.866 39.845 39.000 -0.035 0.000 1.436 232 F HN -0.274 nan 8.300 nan 0.000 0.541 233 P HA 0.030 nan 4.420 nan 0.000 0.261 233 P C -1.964 175.365 177.300 0.048 0.000 1.183 233 P CA -0.661 62.459 63.100 0.033 0.000 0.761 233 P CB 0.543 32.266 31.700 0.038 0.000 0.785 234 P HA -0.102 nan 4.420 nan 0.000 0.222 234 P C 0.525 177.842 177.300 0.029 0.000 1.153 234 P CA 1.240 64.356 63.100 0.027 0.000 0.798 234 P CB 0.010 31.719 31.700 0.015 0.000 0.796 235 D N -2.117 118.302 120.400 0.032 0.000 2.358 235 D HA 0.039 4.679 4.640 -0.000 0.000 0.224 235 D C 0.398 176.718 176.300 0.034 0.000 1.123 235 D CA -0.519 53.501 54.000 0.032 0.000 0.833 235 D CB -1.281 39.541 40.800 0.036 0.000 0.946 235 D HN -0.035 nan 8.370 nan 0.000 0.505 236 N N -0.005 118.717 118.700 0.037 0.000 2.753 236 N HA -0.247 4.493 4.740 -0.000 0.000 0.251 236 N C -0.608 174.923 175.510 0.035 0.000 1.097 236 N CA 1.018 54.090 53.050 0.037 0.000 0.786 236 N CB -1.526 36.979 38.487 0.030 0.000 1.137 236 N HN 0.432 nan 8.380 nan 0.000 0.566 237 S N -1.159 114.567 115.700 0.044 0.000 2.614 237 S HA 0.669 5.139 4.470 -0.000 0.000 0.265 237 S C 0.737 175.366 174.600 0.048 0.000 1.303 237 S CA -0.346 57.883 58.200 0.047 0.000 1.000 237 S CB 1.417 64.658 63.200 0.068 0.000 0.935 237 S HN 0.649 nan 8.310 nan 0.000 0.551 238 A N 1.942 124.785 122.820 0.037 0.000 2.511 238 A HA 0.475 4.795 4.320 -0.000 0.000 0.242 238 A C -2.183 175.443 177.584 0.070 0.000 1.069 238 A CA -1.030 51.023 52.037 0.027 0.000 0.763 238 A CB -1.160 17.841 19.000 0.001 0.000 1.001 238 A HN 0.718 nan 8.150 nan 0.000 0.498 239 P HA 0.175 nan 4.420 nan 0.000 0.269 239 P C -0.654 176.763 177.300 0.195 0.000 1.209 239 P CA 0.115 63.268 63.100 0.088 0.000 0.776 239 P CB 0.186 31.867 31.700 -0.032 0.000 0.876 240 Y N 0.549 120.871 120.300 0.036 0.000 2.379 240 Y HA 0.391 4.941 4.550 0.000 0.000 0.337 240 Y C 1.624 177.563 175.900 0.065 0.000 1.238 240 Y CA 0.256 58.408 58.100 0.087 0.000 1.405 240 Y CB -0.087 38.501 38.460 0.213 0.000 1.310 240 Y HN 0.378 nan 8.280 nan 0.000 0.569 241 G N 0.319 109.177 108.800 0.096 0.000 2.476 241 G HA2 0.563 4.523 3.960 -0.000 0.000 0.286 241 G HA3 0.563 4.523 3.960 -0.000 0.000 0.286 241 G C -1.197 173.590 174.900 -0.189 0.000 1.177 241 G CA -0.405 44.677 45.100 -0.030 0.000 0.870 241 G HN 0.800 nan 8.290 nan 0.000 0.528 242 A N 1.459 124.106 122.820 -0.290 0.000 2.337 242 A HA 0.901 5.221 4.320 -0.000 0.000 0.329 242 A C -0.091 177.359 177.584 -0.222 0.000 1.146 242 A CA -0.753 50.964 52.037 -0.534 0.000 0.800 242 A CB 1.231 19.901 19.000 -0.551 0.000 1.220 242 A HN 0.551 nan 8.150 nan 0.000 0.472 243 R N 0.718 121.128 120.500 -0.150 0.000 2.548 243 R HA 0.361 4.701 4.340 -0.000 0.000 0.280 243 R C -2.368 174.028 176.300 0.159 0.000 1.061 243 R CA -0.419 55.687 56.100 0.009 0.000 0.915 243 R CB 1.641 31.952 30.300 0.019 0.000 1.210 243 R HN 0.779 nan 8.270 nan 0.000 0.442 244 Y N 2.297 122.610 120.300 0.021 0.000 2.325 244 Y HA 0.156 4.706 4.550 -0.000 0.000 0.336 244 Y C 0.404 176.350 175.900 0.077 0.000 1.130 244 Y CA -0.451 57.696 58.100 0.078 0.000 1.264 244 Y CB 0.897 39.398 38.460 0.068 0.000 1.128 244 Y HN 0.344 nan 8.280 nan 0.000 0.469 245 V N 3.314 123.079 119.914 -0.248 0.000 2.427 245 V HA 0.001 4.121 4.120 -0.000 0.000 0.248 245 V C 1.795 177.699 176.094 -0.318 0.000 1.051 245 V CA 2.321 64.500 62.300 -0.202 0.000 1.048 245 V CB -0.741 31.004 31.823 -0.129 0.000 0.666 245 V HN 1.194 nan 8.190 nan 0.000 0.456 246 G N -0.616 107.780 108.800 -0.673 0.000 2.195 246 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.224 246 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.224 246 G C 0.303 175.112 174.900 -0.151 0.000 0.990 246 G CA 0.156 44.983 45.100 -0.453 0.000 0.639 246 G HN 0.502 nan 8.290 nan 0.000 0.514 247 S N 0.501 116.110 115.700 -0.152 0.000 2.456 247 S HA 0.564 5.034 4.470 -0.000 0.000 0.316 247 S C 1.105 175.637 174.600 -0.114 0.000 1.089 247 S CA 0.128 58.287 58.200 -0.067 0.000 1.101 247 S CB 1.514 64.683 63.200 -0.052 0.000 0.995 247 S HN 0.401 nan 8.310 nan 0.000 0.468 248 M N 3.931 123.489 119.600 -0.071 0.000 2.106 248 M HA -0.122 4.358 4.480 -0.000 0.000 0.259 248 M C 1.311 177.397 176.300 -0.355 0.000 1.068 248 M CA 2.082 57.261 55.300 -0.201 0.000 1.100 248 M CB -0.257 32.292 32.600 -0.084 0.000 1.351 248 M HN 0.568 nan 8.290 nan 0.000 0.404 249 V N 0.822 120.568 119.914 -0.279 0.000 2.343 249 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 249 V C 2.689 178.571 176.094 -0.354 0.000 1.051 249 V CA 1.928 63.980 62.300 -0.413 0.000 1.036 249 V CB -1.574 30.068 31.823 -0.300 0.000 0.654 249 V HN 0.665 nan 8.190 nan 0.000 0.451 250 A N -0.221 122.471 122.820 -0.212 0.000 1.873 250 A HA -0.217 4.103 4.320 -0.000 0.000 0.215 250 A C 2.062 179.566 177.584 -0.133 0.000 1.186 250 A CA 1.852 53.816 52.037 -0.122 0.000 0.616 250 A CB -0.574 18.378 19.000 -0.079 0.000 0.823 250 A HN 0.530 nan 8.150 nan 0.000 0.442 251 D N -0.241 120.024 120.400 -0.224 0.000 2.117 251 D HA -0.091 4.549 4.640 -0.000 0.000 0.198 251 D C 2.097 178.204 176.300 -0.322 0.000 0.982 251 D CA 1.451 55.316 54.000 -0.225 0.000 0.828 251 D CB -0.283 40.380 40.800 -0.229 0.000 0.967 251 D HN 0.215 nan 8.370 nan 0.000 0.464 252 V N 0.677 120.279 119.914 -0.521 0.000 2.427 252 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 252 V C 2.318 178.284 176.094 -0.214 0.000 1.051 252 V CA 1.567 63.606 62.300 -0.434 0.000 1.048 252 V CB -0.538 30.978 31.823 -0.513 0.000 0.666 252 V HN 0.209 nan 8.190 nan 0.000 0.456 253 H N 0.532 119.429 119.070 -0.288 0.000 2.353 253 H HA -0.131 4.425 4.556 -0.000 0.000 0.300 253 H C 2.454 177.741 175.328 -0.067 0.000 1.090 253 H CA 2.128 58.114 56.048 -0.102 0.000 1.327 253 H CB -0.095 29.634 29.762 -0.054 0.000 1.383 253 H HN 0.220 nan 8.280 nan 0.000 0.508 254 R N -0.490 119.956 120.500 -0.089 0.000 2.081 254 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 254 R C 1.801 178.065 176.300 -0.061 0.000 1.131 254 R CA 1.847 57.909 56.100 -0.062 0.000 0.960 254 R CB -0.298 30.045 30.300 0.073 0.000 0.856 254 R HN 0.366 nan 8.270 nan 0.000 0.436 255 T N 1.869 116.400 114.554 -0.038 0.000 2.720 255 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 255 T C 1.681 176.354 174.700 -0.045 0.000 1.037 255 T CA 1.340 63.446 62.100 0.011 0.000 1.144 255 T CB -0.233 68.659 68.868 0.040 0.000 0.864 255 T HN 0.176 nan 8.240 nan 0.000 0.444 256 L N 1.192 122.342 121.223 -0.121 0.000 2.017 256 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 256 L C 2.406 179.142 176.870 -0.224 0.000 1.073 256 L CA 1.558 56.314 54.840 -0.140 0.000 0.745 256 L CB -0.674 41.309 42.059 -0.126 0.000 0.894 256 L HN 0.071 nan 8.230 nan 0.000 0.432 257 V N -1.252 118.422 119.914 -0.400 0.000 2.323 257 V HA -0.253 3.867 4.120 -0.000 0.000 0.244 257 V C 1.985 177.789 176.094 -0.482 0.000 1.041 257 V CA 1.751 63.734 62.300 -0.529 0.000 1.025 257 V CB -0.698 30.639 31.823 -0.811 0.000 0.656 257 V HN 0.451 nan 8.190 nan 0.000 0.451 258 Y N 0.085 120.331 120.300 -0.090 0.000 2.458 258 Y HA 0.531 5.080 4.550 -0.001 0.000 0.254 258 Y C 1.372 177.247 175.900 -0.041 0.000 1.120 258 Y CA 0.084 58.149 58.100 -0.058 0.000 1.282 258 Y CB -0.088 38.342 38.460 -0.051 0.000 1.109 258 Y HN 0.344 nan 8.280 nan 0.000 0.526 259 G N -0.397 108.452 108.800 0.082 0.000 2.796 259 G HA2 0.335 4.295 3.960 -0.000 0.000 0.571 259 G HA3 0.335 4.295 3.960 -0.000 0.000 0.571 259 G C 0.148 175.114 174.900 0.111 0.000 1.370 259 G CA -0.390 44.755 45.100 0.074 0.000 0.856 259 G HN 1.130 nan 8.290 nan 0.000 0.538 260 G N -1.266 107.616 108.800 0.136 0.000 2.337 260 G HA2 0.442 4.402 3.960 -0.000 0.000 0.197 260 G HA3 0.442 4.402 3.960 -0.000 0.000 0.197 260 G C -0.576 174.466 174.900 0.237 0.000 1.238 260 G CA 0.148 45.378 45.100 0.217 0.000 1.119 260 G HN 2.230 nan 8.290 nan 0.000 0.514 261 I N -0.565 120.178 120.570 0.288 0.000 2.802 261 I HA 0.769 4.939 4.170 -0.000 0.000 0.298 261 I C -1.559 174.727 176.117 0.282 0.000 1.176 261 I CA -1.265 60.181 61.300 0.244 0.000 1.025 261 I CB 1.928 40.062 38.000 0.223 0.000 1.243 261 I HN 0.792 nan 8.210 nan 0.000 0.424 262 F N 7.794 127.780 119.950 0.060 0.000 2.507 262 F HA 0.773 5.300 4.527 -0.000 0.000 0.325 262 F C -1.951 173.844 175.800 -0.008 0.000 1.116 262 F CA -0.616 57.426 58.000 0.070 0.000 0.930 262 F CB 1.453 40.498 39.000 0.074 0.000 1.146 262 F HN 0.176 nan 8.300 nan 0.000 0.447 263 L N 6.748 127.479 121.223 -0.820 0.000 2.431 263 L HA 0.417 4.757 4.340 -0.000 0.000 0.266 263 L C -1.624 174.782 176.870 -0.774 0.000 0.978 263 L CA -0.727 53.682 54.840 -0.719 0.000 0.822 263 L CB 1.892 43.629 42.059 -0.538 0.000 1.310 263 L HN 0.589 nan 8.230 nan 0.000 0.409 264 Y N 4.015 124.004 120.300 -0.519 0.000 2.513 264 Y HA 0.420 4.970 4.550 -0.000 0.000 0.341 264 Y C -2.595 173.196 175.900 -0.181 0.000 1.075 264 Y CA -2.239 55.704 58.100 -0.263 0.000 1.190 264 Y CB 0.918 39.312 38.460 -0.111 0.000 1.111 264 Y HN 0.396 nan 8.280 nan 0.000 0.644 265 P HA 0.384 nan 4.420 nan 0.000 0.277 265 P C -0.599 176.727 177.300 0.042 0.000 1.271 265 P CA -0.294 62.782 63.100 -0.040 0.000 0.795 265 P CB 1.471 33.098 31.700 -0.122 0.000 1.101 266 A N 1.065 123.907 122.820 0.037 0.000 2.304 266 A HA 0.525 4.845 4.320 -0.000 0.000 0.301 266 A C 0.401 178.016 177.584 0.051 0.000 1.132 266 A CA -0.352 51.709 52.037 0.040 0.000 0.819 266 A CB -0.286 18.741 19.000 0.046 0.000 1.094 266 A HN 0.778 nan 8.150 nan 0.000 0.492 267 N N 0.678 119.395 118.700 0.028 0.000 3.470 267 N HA 0.349 5.089 4.740 -0.000 0.000 0.361 267 N C 0.458 175.987 175.510 0.032 0.000 1.536 267 N CA -0.453 52.624 53.050 0.045 0.000 0.642 267 N CB 0.285 38.782 38.487 0.016 0.000 2.002 267 N HN 0.393 nan 8.380 nan 0.000 0.620 268 K N -0.325 120.091 120.400 0.027 0.000 2.031 268 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 268 K C 1.595 178.202 176.600 0.012 0.000 1.049 268 K CA 1.699 57.999 56.287 0.022 0.000 0.939 268 K CB -0.243 32.271 32.500 0.023 0.000 0.717 268 K HN 0.565 nan 8.250 nan 0.000 0.438 269 K N 0.334 120.734 120.400 0.001 0.000 2.228 269 K HA 0.078 4.398 4.320 -0.000 0.000 0.202 269 K C 0.483 177.079 176.600 -0.007 0.000 1.051 269 K CA 0.886 57.173 56.287 -0.001 0.000 0.960 269 K CB 0.362 32.862 32.500 0.001 0.000 0.743 269 K HN -0.209 nan 8.250 nan 0.000 0.458 270 S N 2.888 118.577 115.700 -0.019 0.000 2.457 270 S HA 0.221 4.691 4.470 -0.000 0.000 0.216 270 S C -2.075 172.525 174.600 -0.000 0.000 1.392 270 S CA -1.281 56.909 58.200 -0.016 0.000 1.102 270 S CB 1.314 64.492 63.200 -0.037 0.000 1.114 270 S HN 0.194 nan 8.310 nan 0.000 0.484 271 P HA -0.074 nan 4.420 nan 0.000 0.222 271 P C 0.181 177.493 177.300 0.019 0.000 1.147 271 P CA 1.057 64.169 63.100 0.020 0.000 0.790 271 P CB 0.024 31.736 31.700 0.020 0.000 0.780 272 N N -0.744 117.961 118.700 0.007 0.000 2.214 272 N HA 0.301 5.041 4.740 -0.000 0.000 0.214 272 N C 0.726 176.230 175.510 -0.010 0.000 1.132 272 N CA 0.254 53.304 53.050 -0.000 0.000 0.856 272 N CB 0.584 39.067 38.487 -0.007 0.000 1.020 272 N HN 0.111 nan 8.380 nan 0.000 0.509 273 G N 1.530 110.328 108.800 -0.003 0.000 2.741 273 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.222 273 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.222 273 G C 0.084 174.957 174.900 -0.045 0.000 1.364 273 G CA -0.054 45.045 45.100 -0.001 0.000 0.866 273 G HN 0.232 nan 8.290 nan 0.000 0.555 274 K N -1.138 119.189 120.400 -0.122 0.000 2.403 274 K HA 0.295 4.615 4.320 -0.000 0.000 0.199 274 K C 1.278 177.717 176.600 -0.268 0.000 1.199 274 K CA -0.147 56.010 56.287 -0.216 0.000 0.924 274 K CB 0.051 32.356 32.500 -0.324 0.000 1.137 274 K HN 0.504 nan 8.250 nan 0.000 0.510 275 L N 3.028 124.042 121.223 -0.349 0.000 2.452 275 L HA 0.167 4.507 4.340 -0.000 0.000 0.267 275 L C 0.061 176.834 176.870 -0.161 0.000 1.188 275 L CA -0.481 54.220 54.840 -0.233 0.000 0.821 275 L CB 0.349 42.304 42.059 -0.174 0.000 1.102 275 L HN 0.035 nan 8.230 nan 0.000 0.470 276 R N 1.111 121.501 120.500 -0.184 0.000 2.308 276 R HA 0.142 4.482 4.340 -0.000 0.000 0.305 276 R C 0.630 176.733 176.300 -0.329 0.000 1.053 276 R CA -0.477 55.438 56.100 -0.308 0.000 0.957 276 R CB 0.718 30.667 30.300 -0.585 0.000 1.022 276 R HN 0.454 nan 8.270 nan 0.000 0.461 277 L N 3.277 124.347 121.223 -0.255 0.000 1.994 277 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 277 L C 1.230 177.993 176.870 -0.178 0.000 1.071 277 L CA 1.861 56.599 54.840 -0.168 0.000 0.745 277 L CB -0.482 41.513 42.059 -0.107 0.000 0.892 277 L HN 0.675 nan 8.230 nan 0.000 0.431 278 L N -1.034 120.035 121.223 -0.257 0.000 2.046 278 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 278 L C 1.871 178.733 176.870 -0.014 0.000 1.077 278 L CA 1.995 56.769 54.840 -0.110 0.000 0.747 278 L CB -0.864 41.165 42.059 -0.050 0.000 0.896 278 L HN 0.624 nan 8.230 nan 0.000 0.432 279 Y N -4.304 116.017 120.300 0.035 0.000 2.612 279 Y HA 0.458 5.008 4.550 -0.000 0.000 0.250 279 Y C 1.391 177.315 175.900 0.041 0.000 1.175 279 Y CA -0.544 57.584 58.100 0.047 0.000 1.205 279 Y CB -0.493 37.982 38.460 0.024 0.000 1.201 279 Y HN 0.111 nan 8.280 nan 0.000 0.532 280 E N -0.532 119.655 120.200 -0.022 0.000 2.905 280 E HA 0.072 4.422 4.350 -0.000 0.000 0.197 280 E C 1.356 177.954 176.600 -0.005 0.000 1.016 280 E CA 0.711 57.119 56.400 0.014 0.000 1.307 280 E CB -0.236 29.457 29.700 -0.012 0.000 1.255 280 E HN 0.323 nan 8.360 nan 0.000 0.527 281 C N 1.501 120.781 119.300 -0.033 0.000 2.508 281 C HA -0.021 4.439 4.460 -0.000 0.000 0.280 281 C C 2.447 177.451 174.990 0.023 0.000 1.262 281 C CA 0.902 59.922 59.018 0.002 0.000 1.706 281 C CB -1.239 26.492 27.740 -0.015 0.000 2.078 281 C HN 0.463 nan 8.230 nan 0.000 0.480 282 N N 1.127 119.840 118.700 0.021 0.000 2.061 282 N HA -0.140 4.600 4.740 -0.000 0.000 0.193 282 N C -1.045 174.499 175.510 0.057 0.000 1.030 282 N CA 1.537 54.621 53.050 0.056 0.000 0.856 282 N CB -0.819 37.719 38.487 0.085 0.000 1.023 282 N HN 0.431 nan 8.380 nan 0.000 0.424 283 P HA -0.131 nan 4.420 nan 0.000 0.215 283 P C 1.189 178.522 177.300 0.055 0.000 1.157 283 P CA 1.237 64.329 63.100 -0.012 0.000 0.868 283 P CB 0.099 31.767 31.700 -0.053 0.000 0.788 284 M N -1.187 118.442 119.600 0.047 0.000 2.229 284 M HA -0.024 4.456 4.480 -0.000 0.000 0.264 284 M C 2.098 178.441 176.300 0.072 0.000 1.063 284 M CA 1.541 56.873 55.300 0.054 0.000 1.114 284 M CB -2.008 30.586 32.600 -0.009 0.000 1.387 284 M HN -0.115 nan 8.290 nan 0.000 0.420 285 A N -0.851 122.016 122.820 0.078 0.000 1.902 285 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 285 A C 2.173 179.816 177.584 0.098 0.000 1.181 285 A CA 1.320 53.404 52.037 0.078 0.000 0.623 285 A CB -1.074 17.972 19.000 0.077 0.000 0.818 285 A HN 0.479 nan 8.150 nan 0.000 0.443 286 Y N 0.492 120.787 120.300 -0.009 0.000 2.200 286 Y HA -0.158 4.392 4.550 0.000 0.000 0.290 286 Y C 2.377 178.265 175.900 -0.020 0.000 1.137 286 Y CA 1.839 59.927 58.100 -0.020 0.000 1.163 286 Y CB -0.244 38.185 38.460 -0.051 0.000 0.988 286 Y HN 0.072 nan 8.280 nan 0.000 0.518 287 V N 0.015 119.980 119.914 0.085 0.000 2.295 287 V HA -0.364 3.756 4.120 -0.000 0.000 0.246 287 V C 2.439 178.508 176.094 -0.043 0.000 1.049 287 V CA 2.008 64.312 62.300 0.006 0.000 1.024 287 V CB -0.650 31.231 31.823 0.096 0.000 0.648 287 V HN 0.414 nan 8.190 nan 0.000 0.447 288 M N -0.499 119.099 119.600 -0.004 0.000 2.080 288 M HA -0.194 4.286 4.480 -0.000 0.000 0.260 288 M C 2.201 178.471 176.300 -0.049 0.000 1.068 288 M CA 1.771 57.064 55.300 -0.012 0.000 1.109 288 M CB -1.164 31.445 32.600 0.015 0.000 1.342 288 M HN 0.441 nan 8.290 nan 0.000 0.405 289 E N -0.387 119.767 120.200 -0.077 0.000 2.106 289 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 289 E C 1.942 178.455 176.600 -0.146 0.000 0.984 289 E CA 0.729 57.072 56.400 -0.096 0.000 0.806 289 E CB 0.105 29.752 29.700 -0.088 0.000 0.750 289 E HN 0.268 nan 8.360 nan 0.000 0.458 290 K N 0.074 120.328 120.400 -0.243 0.000 2.283 290 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 290 K C 1.522 178.046 176.600 -0.128 0.000 1.048 290 K CA 0.733 56.878 56.287 -0.235 0.000 0.948 290 K CB 0.032 32.323 32.500 -0.348 0.000 0.742 290 K HN 0.042 nan 8.250 nan 0.000 0.458 291 A N -0.003 122.758 122.820 -0.099 0.000 2.307 291 A HA 0.340 4.660 4.320 -0.000 0.000 0.218 291 A C 1.143 178.699 177.584 -0.047 0.000 1.228 291 A CA 0.689 52.688 52.037 -0.065 0.000 0.857 291 A CB -0.189 18.780 19.000 -0.052 0.000 0.897 291 A HN 0.310 nan 8.150 nan 0.000 0.495 292 G N -1.709 107.061 108.800 -0.049 0.000 2.137 292 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.237 292 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.237 292 G C 0.647 175.538 174.900 -0.015 0.000 1.002 292 G CA 0.429 45.512 45.100 -0.029 0.000 0.702 292 G HN 1.317 nan 8.290 nan 0.000 0.515 293 G N -1.378 107.411 108.800 -0.017 0.000 2.795 293 G HA2 0.828 4.788 3.960 -0.000 0.000 0.267 293 G HA3 0.828 4.788 3.960 -0.000 0.000 0.267 293 G C -0.211 174.691 174.900 0.003 0.000 1.362 293 G CA -0.836 44.264 45.100 0.001 0.000 1.048 293 G HN 0.406 nan 8.290 nan 0.000 0.547 294 M N -0.813 118.796 119.600 0.016 0.000 2.593 294 M HA 0.631 5.111 4.480 -0.000 0.000 0.290 294 M C -0.997 175.313 176.300 0.017 0.000 1.244 294 M CA -0.818 54.490 55.300 0.014 0.000 0.857 294 M CB 2.914 35.525 32.600 0.019 0.000 1.738 294 M HN 0.668 nan 8.290 nan 0.000 0.461 295 A N 1.303 124.130 122.820 0.012 0.000 2.497 295 A HA 0.677 4.997 4.320 -0.000 0.000 0.280 295 A C -0.992 176.590 177.584 -0.004 0.000 1.065 295 A CA -0.529 51.514 52.037 0.011 0.000 0.781 295 A CB 1.556 20.575 19.000 0.031 0.000 1.289 295 A HN 0.714 nan 8.150 nan 0.000 0.415 296 T N 0.190 114.725 114.554 -0.032 0.000 2.916 296 T HA 0.594 4.944 4.350 -0.000 0.000 0.292 296 T C 1.188 175.839 174.700 -0.082 0.000 1.055 296 T CA 0.472 62.544 62.100 -0.047 0.000 1.009 296 T CB 1.469 70.310 68.868 -0.046 0.000 1.118 296 T HN 1.190 nan 8.240 nan 0.000 0.497 297 T N -0.323 114.181 114.554 -0.084 0.000 3.081 297 T HA 0.420 4.770 4.350 -0.000 0.000 0.250 297 T C 1.578 176.167 174.700 -0.185 0.000 1.100 297 T CA 0.993 63.035 62.100 -0.097 0.000 1.038 297 T CB -0.033 68.802 68.868 -0.055 0.000 0.962 297 T HN 1.413 nan 8.240 nan 0.000 0.516 298 G N 1.571 110.211 108.800 -0.267 0.000 2.376 298 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.208 298 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.208 298 G C 0.986 175.523 174.900 -0.605 0.000 1.032 298 G CA 0.227 44.906 45.100 -0.703 0.000 0.641 298 G HN 0.491 nan 8.290 nan 0.000 0.503 299 K N 0.850 121.124 120.400 -0.209 0.000 2.276 299 K HA 0.286 4.606 4.320 -0.000 0.000 0.198 299 K C 0.921 177.523 176.600 0.003 0.000 1.052 299 K CA 1.184 57.475 56.287 0.007 0.000 0.984 299 K CB 0.388 32.929 32.500 0.070 0.000 0.836 299 K HN 0.725 nan 8.250 nan 0.000 0.490 300 E N -0.482 119.705 120.200 -0.023 0.000 2.447 300 E HA 0.481 4.831 4.350 -0.000 0.000 0.279 300 E C -1.584 175.010 176.600 -0.010 0.000 1.053 300 E CA -1.076 55.321 56.400 -0.004 0.000 0.840 300 E CB 1.058 30.764 29.700 0.009 0.000 1.409 300 E HN -0.058 nan 8.360 nan 0.000 0.461 301 A N 1.090 123.913 122.820 0.004 0.000 2.477 301 A HA 0.265 4.585 4.320 -0.000 0.000 0.246 301 A C 1.197 178.789 177.584 0.015 0.000 1.078 301 A CA -0.233 51.809 52.037 0.010 0.000 0.770 301 A CB 0.451 19.465 19.000 0.022 0.000 1.011 301 A HN 0.494 nan 8.150 nan 0.000 0.494 302 V N 3.315 123.237 119.914 0.014 0.000 2.324 302 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 302 V C 2.320 178.438 176.094 0.040 0.000 1.060 302 V CA 2.356 64.668 62.300 0.020 0.000 1.042 302 V CB -0.944 30.893 31.823 0.024 0.000 0.650 302 V HN 0.830 nan 8.190 nan 0.000 0.450 303 L N -0.246 121.013 121.223 0.060 0.000 2.353 303 L HA -0.130 4.210 4.340 -0.000 0.000 0.220 303 L C 1.776 178.691 176.870 0.075 0.000 1.133 303 L CA 1.049 55.942 54.840 0.089 0.000 0.798 303 L CB -0.519 41.610 42.059 0.117 0.000 0.922 303 L HN 0.386 nan 8.230 nan 0.000 0.445 304 D N -0.738 119.692 120.400 0.050 0.000 2.360 304 D HA 0.064 4.704 4.640 -0.000 0.000 0.210 304 D C 0.627 176.943 176.300 0.026 0.000 1.047 304 D CA 0.242 54.266 54.000 0.040 0.000 0.854 304 D CB 0.560 41.380 40.800 0.032 0.000 0.936 304 D HN 0.022 nan 8.370 nan 0.000 0.514 305 V N 2.413 122.340 119.914 0.022 0.000 2.529 305 V HA 0.002 4.122 4.120 -0.000 0.000 0.292 305 V C 0.835 176.930 176.094 0.001 0.000 1.028 305 V CA 0.029 62.334 62.300 0.008 0.000 1.074 305 V CB 0.883 32.706 31.823 0.001 0.000 0.958 305 V HN 0.000 nan 8.190 nan 0.000 0.481 306 I N 8.550 129.117 120.570 -0.006 0.000 2.291 306 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 306 I C -1.670 174.430 176.117 -0.027 0.000 1.064 306 I CA -1.567 59.721 61.300 -0.018 0.000 1.269 306 I CB 1.203 39.195 38.000 -0.015 0.000 1.418 306 I HN 0.500 nan 8.210 nan 0.000 0.485 307 P HA 0.123 nan 4.420 nan 0.000 0.275 307 P C 0.310 177.583 177.300 -0.045 0.000 1.228 307 P CA -0.109 62.962 63.100 -0.048 0.000 0.786 307 P CB 1.232 32.893 31.700 -0.066 0.000 0.927 308 T N -3.251 111.281 114.554 -0.036 0.000 3.004 308 T HA 0.191 4.541 4.350 -0.000 0.000 0.266 308 T C -0.087 174.598 174.700 -0.025 0.000 0.986 308 T CA -0.060 62.023 62.100 -0.027 0.000 0.902 308 T CB 0.016 68.874 68.868 -0.016 0.000 1.118 308 T HN 0.405 nan 8.240 nan 0.000 0.522 309 D N 1.009 121.389 120.400 -0.033 0.000 2.936 309 D HA 0.299 4.939 4.640 -0.000 0.000 0.238 309 D C 1.173 177.432 176.300 -0.068 0.000 1.248 309 D CA -0.962 53.021 54.000 -0.028 0.000 0.903 309 D CB 1.514 42.314 40.800 -0.001 0.000 1.544 309 D HN 0.243 nan 8.370 nan 0.000 0.543 310 I N 0.986 121.486 120.570 -0.115 0.000 2.530 310 I HA -0.117 4.053 4.170 -0.000 0.000 0.257 310 I C 0.450 176.368 176.117 -0.331 0.000 1.179 310 I CA 1.122 62.285 61.300 -0.228 0.000 1.440 310 I CB -0.121 37.700 38.000 -0.299 0.000 1.087 310 I HN 0.296 nan 8.210 nan 0.000 0.440 311 H N 2.147 121.227 119.070 0.016 0.000 2.542 311 H HA 0.231 4.787 4.556 -0.000 0.000 0.283 311 H C 0.357 175.650 175.328 -0.059 0.000 1.059 311 H CA -0.292 55.761 56.048 0.008 0.000 1.162 311 H CB -0.025 29.766 29.762 0.049 0.000 1.539 311 H HN 0.634 nan 8.280 nan 0.000 0.543 312 Q N 1.202 121.000 119.800 -0.005 0.000 2.432 312 Q HA 0.182 4.522 4.340 -0.000 0.000 0.264 312 Q C -0.345 175.616 176.000 -0.064 0.000 1.035 312 Q CA -0.088 55.701 55.803 -0.023 0.000 0.908 312 Q CB 1.301 30.021 28.738 -0.031 0.000 1.280 312 Q HN 0.188 nan 8.270 nan 0.000 0.455 313 R N 0.543 121.013 120.500 -0.050 0.000 2.549 313 R HA 0.780 5.120 4.340 -0.000 0.000 0.267 313 R C -0.951 175.313 176.300 -0.060 0.000 1.045 313 R CA -0.248 55.810 56.100 -0.070 0.000 1.115 313 R CB 1.514 31.780 30.300 -0.057 0.000 1.121 313 R HN 0.791 nan 8.270 nan 0.000 0.543 314 A N 1.656 124.438 122.820 -0.065 0.000 2.540 314 A HA 0.526 4.846 4.320 -0.000 0.000 0.297 314 A C -2.762 174.802 177.584 -0.034 0.000 1.056 314 A CA -1.638 50.373 52.037 -0.043 0.000 0.700 314 A CB 1.699 20.672 19.000 -0.044 0.000 1.280 314 A HN 0.394 nan 8.150 nan 0.000 0.398 315 P HA 0.491 nan 4.420 nan 0.000 0.277 315 P C -0.828 176.455 177.300 -0.028 0.000 1.240 315 P CA -0.342 62.750 63.100 -0.013 0.000 0.798 315 P CB 1.386 33.076 31.700 -0.017 0.000 0.979 316 V N 3.472 123.367 119.914 -0.031 0.000 2.817 316 V HA 0.553 4.673 4.120 -0.000 0.000 0.303 316 V C -1.693 174.328 176.094 -0.122 0.000 1.151 316 V CA -0.578 61.700 62.300 -0.036 0.000 0.929 316 V CB 1.658 33.516 31.823 0.058 0.000 1.030 316 V HN 0.232 nan 8.190 nan 0.000 0.427 317 I N 7.760 128.225 120.570 -0.175 0.000 2.468 317 I HA 0.709 4.879 4.170 -0.000 0.000 0.285 317 I C -0.640 175.403 176.117 -0.124 0.000 1.039 317 I CA -0.197 60.921 61.300 -0.305 0.000 1.074 317 I CB 1.683 39.275 38.000 -0.679 0.000 1.228 317 I HN 0.671 nan 8.210 nan 0.000 0.436 318 L N 4.073 125.293 121.223 -0.005 0.000 2.403 318 L HA 1.183 5.523 4.340 -0.000 0.000 0.253 318 L C 0.103 177.025 176.870 0.087 0.000 1.045 318 L CA -0.423 54.450 54.840 0.054 0.000 0.845 318 L CB 1.518 43.638 42.059 0.100 0.000 1.447 318 L HN 0.779 nan 8.230 nan 0.000 0.411 319 G N -0.832 108.011 108.800 0.072 0.000 2.250 319 G HA2 0.120 4.080 3.960 -0.000 0.000 0.252 319 G HA3 0.120 4.080 3.960 -0.000 0.000 0.252 319 G C -1.032 173.909 174.900 0.069 0.000 1.325 319 G CA -0.418 44.732 45.100 0.083 0.000 1.091 319 G HN 0.860 nan 8.290 nan 0.000 0.476 320 S N 3.246 118.999 115.700 0.088 0.000 2.558 320 S HA 0.300 4.770 4.470 -0.000 0.000 0.293 320 S C -0.478 174.169 174.600 0.078 0.000 1.292 320 S CA 0.209 58.456 58.200 0.080 0.000 1.063 320 S CB 1.492 64.754 63.200 0.104 0.000 0.831 320 S HN 0.576 nan 8.310 nan 0.000 0.499 321 P HA -0.177 nan 4.420 nan 0.000 0.215 321 P C 0.610 177.953 177.300 0.072 0.000 1.157 321 P CA 1.352 64.484 63.100 0.054 0.000 0.874 321 P CB 0.085 31.808 31.700 0.039 0.000 0.790 322 D N -0.442 120.009 120.400 0.084 0.000 2.178 322 D HA -0.125 4.515 4.640 -0.000 0.000 0.201 322 D C 1.761 178.146 176.300 0.141 0.000 0.980 322 D CA 0.966 55.027 54.000 0.102 0.000 0.842 322 D CB -0.612 40.249 40.800 0.102 0.000 0.948 322 D HN 0.219 nan 8.370 nan 0.000 0.472 323 D N -0.273 120.227 120.400 0.167 0.000 2.123 323 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 323 D C 2.253 178.650 176.300 0.161 0.000 0.976 323 D CA 0.448 54.583 54.000 0.226 0.000 0.831 323 D CB 0.016 40.981 40.800 0.276 0.000 0.974 323 D HN 0.081 nan 8.370 nan 0.000 0.469 324 V N 1.487 121.459 119.914 0.097 0.000 2.358 324 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 324 V C 2.507 178.653 176.094 0.087 0.000 1.047 324 V CA 0.946 63.278 62.300 0.054 0.000 1.035 324 V CB -0.306 31.537 31.823 0.033 0.000 0.658 324 V HN 0.131 nan 8.190 nan 0.000 0.452 325 L N 0.059 121.331 121.223 0.081 0.000 2.042 325 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 325 L C 2.469 179.384 176.870 0.075 0.000 1.076 325 L CA 1.968 56.850 54.840 0.069 0.000 0.749 325 L CB -1.156 40.941 42.059 0.063 0.000 0.893 325 L HN 0.476 nan 8.230 nan 0.000 0.432 326 E N -1.206 119.065 120.200 0.119 0.000 2.077 326 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 326 E C 2.278 178.956 176.600 0.131 0.000 0.989 326 E CA 1.179 57.673 56.400 0.158 0.000 0.800 326 E CB -0.216 29.638 29.700 0.256 0.000 0.746 326 E HN 0.371 nan 8.360 nan 0.000 0.452 327 F N 1.267 121.131 119.950 -0.144 0.000 2.102 327 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 327 F C 1.877 177.582 175.800 -0.157 0.000 1.105 327 F CA 1.313 59.039 58.000 -0.457 0.000 1.239 327 F CB -0.237 38.251 39.000 -0.853 0.000 0.991 327 F HN -0.004 nan 8.300 nan 0.000 0.474 328 L N 0.383 121.507 121.223 -0.164 0.000 2.127 328 L HA -0.247 4.093 4.340 -0.000 0.000 0.211 328 L C 2.635 179.442 176.870 -0.104 0.000 1.089 328 L CA 1.692 56.444 54.840 -0.147 0.000 0.757 328 L CB -0.756 41.303 42.059 0.000 0.000 0.899 328 L HN 0.190 nan 8.230 nan 0.000 0.434 329 K N 0.174 120.534 120.400 -0.067 0.000 2.026 329 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 329 K C 2.007 178.578 176.600 -0.048 0.000 1.048 329 K CA 1.489 57.760 56.287 -0.027 0.000 0.929 329 K CB 0.034 32.540 32.500 0.009 0.000 0.713 329 K HN 0.099 nan 8.250 nan 0.000 0.439 330 V N 0.733 120.589 119.914 -0.097 0.000 2.343 330 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 330 V C 2.149 178.174 176.094 -0.115 0.000 1.051 330 V CA 1.882 64.136 62.300 -0.076 0.000 1.036 330 V CB -0.709 31.052 31.823 -0.103 0.000 0.654 330 V HN 0.369 nan 8.190 nan 0.000 0.451 331 Y N 1.234 121.234 120.300 -0.501 0.000 2.128 331 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 331 Y C 2.557 178.366 175.900 -0.153 0.000 1.154 331 Y CA 2.212 60.050 58.100 -0.437 0.000 1.149 331 Y CB -0.183 37.919 38.460 -0.597 0.000 0.976 331 Y HN 0.341 nan 8.280 nan 0.000 0.505 332 E N -0.063 120.106 120.200 -0.051 0.000 2.153 332 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 332 E C 2.161 178.707 176.600 -0.090 0.000 0.988 332 E CA 1.138 57.498 56.400 -0.067 0.000 0.811 332 E CB -0.157 29.542 29.700 -0.001 0.000 0.746 332 E HN 0.408 nan 8.360 nan 0.000 0.466 333 K N 0.389 120.763 120.400 -0.043 0.000 2.147 333 K HA -0.176 4.144 4.320 -0.000 0.000 0.205 333 K C 0.937 177.430 176.600 -0.178 0.000 1.049 333 K CA 1.343 57.585 56.287 -0.075 0.000 0.936 333 K CB 0.005 32.486 32.500 -0.032 0.000 0.722 333 K HN 0.201 nan 8.250 nan 0.000 0.446 334 H N -0.592 118.350 119.070 -0.213 0.000 2.529 334 H HA 0.266 4.822 4.556 -0.000 0.000 0.277 334 H C -0.168 174.996 175.328 -0.273 0.000 1.004 334 H CA -0.216 55.701 56.048 -0.219 0.000 1.167 334 H CB 0.701 30.331 29.762 -0.220 0.000 1.445 334 H HN -0.017 nan 8.280 nan 0.000 0.554 335 S N 0.000 115.577 115.700 -0.205 0.000 2.498 335 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 335 S CA 0.000 58.069 58.200 -0.217 0.000 1.107 335 S CB 0.000 63.016 63.200 -0.306 0.000 0.593 335 S HN 0.000 nan 8.310 nan 0.000 0.517