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 1eji_1_B DATA FIRST_RESID 7 DATA SEQUENCE MADRDATLWA SHEKXLSQPL KDSDAEVYSI IKKESNRQRV GLELIASENF DATA SEQUENCE ASRAVLEALG SSLNNKYSEG YPGQRYYGGT EFIDELEXLC QKRALQAYHL DATA SEQUENCE DPQCWGVNVQ PYSGSPANFA VYTALVEPHG RIXGLDLPDG GHLTHGFXTD DATA SEQUENCE KKKISATSIF FESXPYKVYP ETGYINYDQL EENASLFHPK LIIAGTSCYS DATA SEQUENCE RNLDYARLRK IADDNGAYLX ADXAHISGLV AAGVVPSPFE HCHVVTTTTH DATA SEQUENCE KTLRGCRAGX IFYRKGVRSV DPKTGKETYY ELESLINSAV FPGLQGGPHN DATA SEQUENCE HAIAGVAVAL KQAXTTEFKI YQLQVLANCR ALSDALTELG YKIVTGGSDN DATA SEQUENCE HLILXDLRSK GTDGGRAEKV LEACSIACNK NTCPGDKSAL RPSGLRLGTP DATA SEQUENCE ALTSRGLLEE DFQKVAHFIH RGIELTLQIQ SHXATKATLK EFKEKLAGDE DATA SEQUENCE KIQSAVATLR EEVENFASNF SLPGLPDF 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.306 176.300 0.011 0.000 1.140 7 M CA 0.000 55.305 55.300 0.008 0.000 0.988 7 M CB 0.000 32.603 32.600 0.005 0.000 1.302 8 A N 1.220 124.047 122.820 0.012 0.000 2.412 8 A HA 0.117 4.437 4.320 0.000 0.000 0.253 8 A C 1.023 178.623 177.584 0.026 0.000 1.334 8 A CA 0.593 52.639 52.037 0.015 0.000 0.929 8 A CB -0.758 18.247 19.000 0.009 0.000 0.983 8 A HN 0.670 nan 8.150 nan 0.000 0.508 9 D N 1.403 121.818 120.400 0.025 0.000 2.182 9 D HA -0.268 4.372 4.640 0.000 0.000 0.193 9 D C 1.663 177.987 176.300 0.040 0.000 0.999 9 D CA 1.430 55.449 54.000 0.031 0.000 0.850 9 D CB -0.098 40.716 40.800 0.023 0.000 0.994 9 D HN 0.324 nan 8.370 nan 0.000 0.450 10 R N 0.457 120.976 120.500 0.032 0.000 2.431 10 R HA -0.257 4.083 4.340 0.000 0.000 0.236 10 R C 1.934 178.263 176.300 0.048 0.000 0.999 10 R CA 2.292 58.412 56.100 0.033 0.000 0.876 10 R CB -1.425 28.892 30.300 0.028 0.000 0.940 10 R HN 0.590 nan 8.270 nan 0.000 0.433 11 D N -1.416 119.025 120.400 0.069 0.000 2.943 11 D HA 0.084 4.724 4.640 0.000 0.000 0.282 11 D C 1.477 177.881 176.300 0.174 0.000 1.148 11 D CA 0.876 54.945 54.000 0.115 0.000 1.006 11 D CB -0.087 40.789 40.800 0.126 0.000 1.168 11 D HN 0.132 nan 8.370 nan 0.000 0.450 12 A N 0.607 123.521 122.820 0.156 0.000 2.245 12 A HA -0.145 4.175 4.320 0.000 0.000 0.217 12 A C 2.151 179.830 177.584 0.158 0.000 1.171 12 A CA 2.190 54.331 52.037 0.173 0.000 0.688 12 A CB -1.086 17.960 19.000 0.077 0.000 0.781 12 A HN 0.429 nan 8.150 nan 0.000 0.479 13 T N -1.333 113.289 114.554 0.114 0.000 2.812 13 T HA -0.058 4.292 4.350 0.000 0.000 0.264 13 T C 1.728 176.478 174.700 0.083 0.000 1.042 13 T CA 1.508 63.656 62.100 0.080 0.000 1.140 13 T CB -0.293 68.605 68.868 0.051 0.000 0.870 13 T HN 0.288 nan 8.240 nan 0.000 0.445 14 L N -0.376 120.894 121.223 0.079 0.000 2.049 14 L HA 0.278 4.618 4.340 0.000 0.000 0.203 14 L C 1.937 178.827 176.870 0.033 0.000 1.074 14 L CA 1.595 56.447 54.840 0.019 0.000 0.749 14 L CB -0.972 41.057 42.059 -0.051 0.000 0.907 14 L HN 0.428 nan 8.230 nan 0.000 0.439 15 W N -0.254 121.060 121.300 0.022 0.000 2.337 15 W HA -0.293 4.367 4.660 0.000 0.000 0.272 15 W C 2.326 178.887 176.519 0.069 0.000 1.203 15 W CA 1.535 58.900 57.345 0.034 0.000 1.165 15 W CB -0.282 29.178 29.460 0.001 0.000 1.133 15 W HN 0.331 nan 8.180 nan 0.000 0.571 16 A N -1.203 121.758 122.820 0.236 0.000 1.898 16 A HA -0.117 4.203 4.320 0.000 0.000 0.214 16 A C 2.039 179.687 177.584 0.106 0.000 1.183 16 A CA 1.735 53.867 52.037 0.159 0.000 0.622 16 A CB -0.898 18.165 19.000 0.105 0.000 0.824 16 A HN 0.133 nan 8.150 nan 0.000 0.444 17 S N -0.830 114.911 115.700 0.068 0.000 2.344 17 S HA -0.189 4.281 4.470 0.000 0.000 0.217 17 S C 1.988 176.597 174.600 0.014 0.000 1.033 17 S CA 1.151 59.365 58.200 0.024 0.000 1.017 17 S CB -0.757 62.443 63.200 -0.001 0.000 0.941 17 S HN 0.764 nan 8.310 nan 0.000 0.430 18 H N 1.507 120.513 119.070 -0.106 0.000 2.431 18 H HA -0.177 4.379 4.556 0.000 0.000 0.297 18 H C 2.176 177.474 175.328 -0.050 0.000 1.115 18 H CA 2.105 58.060 56.048 -0.155 0.000 1.277 18 H CB -0.193 29.334 29.762 -0.393 0.000 1.372 18 H HN 0.424 nan 8.280 nan 0.000 0.516 19 E N 1.239 121.512 120.200 0.123 0.000 2.031 19 E HA -0.089 4.261 4.350 0.000 0.000 0.193 19 E C 1.334 177.934 176.600 0.000 0.000 0.994 19 E CA 0.992 57.466 56.400 0.123 0.000 0.800 19 E CB -0.148 29.666 29.700 0.190 0.000 0.752 19 E HN 0.400 nan 8.360 nan 0.000 0.447 23 S N -2.369 113.295 115.700 -0.061 0.000 2.679 23 S HA 0.068 4.538 4.470 0.000 0.000 0.258 23 S C 0.503 175.081 174.600 -0.036 0.000 1.068 23 S CA -0.232 57.945 58.200 -0.039 0.000 1.115 23 S CB 0.526 63.711 63.200 -0.025 0.000 1.078 23 S HN 0.324 nan 8.310 nan 0.000 0.603 24 Q N 2.768 122.541 119.800 -0.044 0.000 2.330 24 Q HA 0.277 4.617 4.340 0.000 0.000 0.279 24 Q C -2.635 173.342 176.000 -0.040 0.000 1.024 24 Q CA -1.319 54.459 55.803 -0.043 0.000 0.900 24 Q CB 0.216 28.924 28.738 -0.050 0.000 1.221 24 Q HN 0.118 nan 8.270 nan 0.000 0.396 25 P HA -0.036 nan 4.420 nan 0.000 0.272 25 P C 0.245 177.517 177.300 -0.046 0.000 1.223 25 P CA -0.342 62.738 63.100 -0.033 0.000 0.784 25 P CB 0.591 32.265 31.700 -0.043 0.000 0.923 26 L N 3.582 124.806 121.223 0.001 0.000 2.081 26 L HA -0.212 4.128 4.340 0.000 0.000 0.212 26 L C 2.095 178.906 176.870 -0.098 0.000 1.080 26 L CA 1.947 56.802 54.840 0.024 0.000 0.754 26 L CB -0.794 41.361 42.059 0.160 0.000 0.893 26 L HN 0.332 nan 8.230 nan 0.000 0.433 27 K N -0.890 119.319 120.400 -0.319 0.000 2.160 27 K HA -0.217 4.103 4.320 0.000 0.000 0.206 27 K C 1.339 177.690 176.600 -0.416 0.000 1.047 27 K CA 2.019 57.813 56.287 -0.821 0.000 0.930 27 K CB -0.112 31.924 32.500 -0.773 0.000 0.720 27 K HN 0.566 nan 8.250 nan 0.000 0.450 28 D N -0.967 119.299 120.400 -0.223 0.000 2.468 28 D HA -0.063 4.577 4.640 0.000 0.000 0.243 28 D C 1.889 178.134 176.300 -0.092 0.000 0.994 28 D CA 0.493 54.410 54.000 -0.138 0.000 0.932 28 D CB -0.537 40.202 40.800 -0.102 0.000 1.078 28 D HN 0.075 nan 8.370 nan 0.000 0.473 29 S N 0.034 115.689 115.700 -0.074 0.000 2.378 29 S HA -0.193 4.277 4.470 0.000 0.000 0.229 29 S C 0.538 175.115 174.600 -0.037 0.000 1.052 29 S CA 1.575 59.744 58.200 -0.051 0.000 1.084 29 S CB -0.078 63.097 63.200 -0.042 0.000 0.950 29 S HN 0.120 nan 8.310 nan 0.000 0.440 30 D N -1.034 119.351 120.400 -0.026 0.000 2.346 30 D HA 0.568 5.208 4.640 0.000 0.000 0.255 30 D C 0.300 176.614 176.300 0.023 0.000 1.276 30 D CA 0.251 54.250 54.000 -0.002 0.000 0.941 30 D CB 1.118 41.925 40.800 0.012 0.000 1.199 30 D HN 0.204 nan 8.370 nan 0.000 0.537 31 A N 3.066 125.888 122.820 0.004 0.000 1.969 31 A HA -0.125 4.195 4.320 0.000 0.000 0.218 31 A C 1.851 179.478 177.584 0.073 0.000 1.169 31 A CA 1.193 53.249 52.037 0.032 0.000 0.635 31 A CB -0.151 18.846 19.000 -0.005 0.000 0.810 31 A HN 0.607 nan 8.150 nan 0.000 0.445 32 E N -0.254 119.967 120.200 0.036 0.000 2.031 32 E HA -0.138 4.212 4.350 0.000 0.000 0.193 32 E C 1.887 178.500 176.600 0.021 0.000 0.994 32 E CA 1.528 57.942 56.400 0.022 0.000 0.800 32 E CB -0.124 29.579 29.700 0.007 0.000 0.752 32 E HN 0.289 nan 8.360 nan 0.000 0.447 33 V N 0.514 120.444 119.914 0.026 0.000 2.343 33 V HA -0.252 3.868 4.120 0.000 0.000 0.247 33 V C 2.088 178.185 176.094 0.004 0.000 1.051 33 V CA 1.976 64.282 62.300 0.010 0.000 1.036 33 V CB -0.632 31.202 31.823 0.018 0.000 0.654 33 V HN 0.420 nan 8.190 nan 0.000 0.451 34 Y N 0.699 120.950 120.300 -0.082 0.000 2.181 34 Y HA -0.266 4.284 4.550 0.000 0.000 0.288 34 Y C 2.899 178.711 175.900 -0.147 0.000 1.146 34 Y CA 1.917 59.942 58.100 -0.126 0.000 1.164 34 Y CB -0.379 38.024 38.460 -0.096 0.000 0.982 34 Y HN 0.240 nan 8.280 nan 0.000 0.515 35 S N 0.069 115.770 115.700 0.001 0.000 2.348 35 S HA -0.210 4.260 4.470 0.000 0.000 0.221 35 S C 2.040 176.550 174.600 -0.149 0.000 1.033 35 S CA 1.911 60.071 58.200 -0.068 0.000 1.010 35 S CB -0.699 62.500 63.200 -0.002 0.000 0.891 35 S HN 0.512 nan 8.310 nan 0.000 0.442 36 I N 1.431 121.936 120.570 -0.109 0.000 2.151 36 I HA -0.220 3.950 4.170 0.000 0.000 0.243 36 I C 2.267 178.287 176.117 -0.162 0.000 1.080 36 I CA 1.516 62.752 61.300 -0.107 0.000 1.339 36 I CB -0.570 37.389 38.000 -0.069 0.000 1.039 36 I HN 0.345 nan 8.210 nan 0.000 0.409 37 I N 0.633 121.059 120.570 -0.239 0.000 2.208 37 I HA -0.295 3.876 4.170 0.000 0.000 0.245 37 I C 2.586 178.469 176.117 -0.389 0.000 1.097 37 I CA 1.584 62.695 61.300 -0.314 0.000 1.363 37 I CB -0.377 37.353 38.000 -0.450 0.000 1.051 37 I HN 0.215 nan 8.210 nan 0.000 0.413 38 K N 0.765 120.872 120.400 -0.488 0.000 2.103 38 K HA -0.122 4.198 4.320 0.000 0.000 0.204 38 K C 2.118 178.588 176.600 -0.217 0.000 1.052 38 K CA 1.023 57.065 56.287 -0.409 0.000 0.945 38 K CB 0.044 32.272 32.500 -0.453 0.000 0.722 38 K HN 0.200 nan 8.250 nan 0.000 0.443 39 K N 0.476 120.773 120.400 -0.172 0.000 2.097 39 K HA -0.201 4.119 4.320 0.000 0.000 0.206 39 K C 2.003 178.555 176.600 -0.080 0.000 1.049 39 K CA 1.414 57.639 56.287 -0.102 0.000 0.933 39 K CB 0.048 32.500 32.500 -0.080 0.000 0.717 39 K HN 0.037 nan 8.250 nan 0.000 0.442 40 E N 0.678 120.824 120.200 -0.089 0.000 2.112 40 E HA -0.097 4.253 4.350 0.000 0.000 0.190 40 E C 1.926 178.505 176.600 -0.034 0.000 0.979 40 E CA 1.163 57.534 56.400 -0.049 0.000 0.814 40 E CB -0.182 29.492 29.700 -0.044 0.000 0.762 40 E HN 0.058 nan 8.360 nan 0.000 0.460 41 S N -0.186 115.473 115.700 -0.067 0.000 2.368 41 S HA -0.210 4.260 4.470 0.000 0.000 0.225 41 S C 1.934 176.511 174.600 -0.038 0.000 1.030 41 S CA 1.652 59.831 58.200 -0.036 0.000 0.999 41 S CB -0.552 62.615 63.200 -0.055 0.000 0.844 41 S HN 0.418 nan 8.310 nan 0.000 0.459 42 N N 1.375 120.042 118.700 -0.056 0.000 2.043 42 N HA -0.125 4.615 4.740 0.000 0.000 0.193 42 N C 1.984 177.477 175.510 -0.030 0.000 1.037 42 N CA 1.774 54.796 53.050 -0.046 0.000 0.851 42 N CB -0.428 38.029 38.487 -0.051 0.000 1.027 42 N HN 0.421 nan 8.380 nan 0.000 0.422 43 R N 0.285 120.773 120.500 -0.020 0.000 2.133 43 R HA -0.242 4.098 4.340 0.000 0.000 0.245 43 R C 2.049 178.361 176.300 0.019 0.000 1.137 43 R CA 2.218 58.318 56.100 -0.001 0.000 0.947 43 R CB -0.339 29.965 30.300 0.006 0.000 0.865 43 R HN 0.499 nan 8.270 nan 0.000 0.437 44 Q N -0.670 119.155 119.800 0.041 0.000 2.226 44 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 44 Q C 2.261 178.256 176.000 -0.008 0.000 0.975 44 Q CA 1.360 57.218 55.803 0.092 0.000 0.866 44 Q CB -0.090 28.747 28.738 0.163 0.000 0.915 44 Q HN 0.342 nan 8.270 nan 0.000 0.440 45 R N 0.469 120.935 120.500 -0.056 0.000 2.057 45 R HA -0.057 4.283 4.340 0.000 0.000 0.229 45 R C 1.097 177.367 176.300 -0.051 0.000 1.136 45 R CA 1.329 57.377 56.100 -0.088 0.000 0.952 45 R CB 0.191 30.447 30.300 -0.074 0.000 0.848 45 R HN 0.192 nan 8.270 nan 0.000 0.430 46 V N -0.758 119.138 119.914 -0.030 0.000 2.224 46 V HA 0.591 4.711 4.120 0.000 0.000 0.289 46 V C -0.239 175.846 176.094 -0.015 0.000 1.518 46 V CA -0.108 62.179 62.300 -0.021 0.000 1.533 46 V CB 0.279 32.090 31.823 -0.020 0.000 1.460 46 V HN 0.330 nan 8.190 nan 0.000 0.515 47 G N 1.574 110.369 108.800 -0.009 0.000 2.616 47 G HA2 0.540 4.500 3.960 0.000 0.000 0.294 47 G HA3 0.540 4.500 3.960 0.000 0.000 0.294 47 G C -1.486 173.423 174.900 0.015 0.000 1.489 47 G CA -1.048 44.052 45.100 0.001 0.000 0.836 47 G HN 0.347 nan 8.290 nan 0.000 0.527 48 L N 1.969 123.199 121.223 0.012 0.000 2.259 48 L HA 0.348 4.688 4.340 0.000 0.000 0.288 48 L C -0.041 176.863 176.870 0.057 0.000 1.051 48 L CA -0.685 54.171 54.840 0.027 0.000 0.824 48 L CB 1.178 43.256 42.059 0.033 0.000 1.206 48 L HN 0.373 nan 8.230 nan 0.000 0.429 49 E N 5.151 125.405 120.200 0.091 0.000 2.070 49 E HA 0.157 4.507 4.350 0.000 0.000 0.282 49 E C 0.298 176.947 176.600 0.081 0.000 1.104 49 E CA 0.039 56.489 56.400 0.082 0.000 0.876 49 E CB 1.371 31.120 29.700 0.083 0.000 1.055 49 E HN 0.586 nan 8.360 nan 0.000 0.401 50 L N 3.825 125.094 121.223 0.076 0.000 2.910 50 L HA 0.316 4.656 4.340 0.000 0.000 0.252 50 L C 0.525 177.436 176.870 0.069 0.000 1.195 50 L CA -0.124 54.773 54.840 0.096 0.000 1.003 50 L CB 0.336 42.455 42.059 0.100 0.000 1.328 50 L HN 0.356 nan 8.230 nan 0.000 0.540 51 I N 0.925 121.525 120.570 0.051 0.000 2.406 51 I HA 0.025 4.195 4.170 0.000 0.000 0.293 51 I C 1.686 177.845 176.117 0.069 0.000 1.101 51 I CA -0.140 61.190 61.300 0.049 0.000 1.334 51 I CB 1.370 39.389 38.000 0.032 0.000 1.421 51 I HN 0.186 nan 8.210 nan 0.000 0.513 52 A N 4.891 127.772 122.820 0.102 0.000 1.971 52 A HA -0.244 4.076 4.320 0.000 0.000 0.222 52 A C 2.206 179.895 177.584 0.176 0.000 1.182 52 A CA 2.486 54.627 52.037 0.173 0.000 0.649 52 A CB -0.524 18.596 19.000 0.200 0.000 0.818 52 A HN 0.793 nan 8.150 nan 0.000 0.458 53 S N -1.175 114.588 115.700 0.104 0.000 2.575 53 S HA 0.214 4.684 4.470 0.000 0.000 0.215 53 S C 0.417 174.994 174.600 -0.039 0.000 0.966 53 S CA -0.195 57.963 58.200 -0.070 0.000 0.911 53 S CB 0.064 63.260 63.200 -0.007 0.000 0.780 53 S HN 0.637 nan 8.310 nan 0.000 0.514 54 E N 1.148 121.332 120.200 -0.026 0.000 2.254 54 E HA 0.549 4.899 4.350 0.000 0.000 0.261 54 E C -0.570 175.938 176.600 -0.154 0.000 1.051 54 E CA -0.798 55.553 56.400 -0.082 0.000 0.902 54 E CB 0.753 30.383 29.700 -0.116 0.000 1.168 54 E HN 0.196 nan 8.360 nan 0.000 0.423 55 N N -0.081 118.450 118.700 -0.281 0.000 3.355 55 N HA 0.199 4.939 4.740 0.000 0.000 0.238 55 N C -1.999 173.222 175.510 -0.482 0.000 1.466 55 N CA -0.500 52.338 53.050 -0.353 0.000 0.882 55 N CB 0.662 39.106 38.487 -0.072 0.000 1.406 55 N HN 0.199 nan 8.380 nan 0.000 0.500 56 F N 1.244 121.220 119.950 0.043 0.000 2.426 56 F HA 0.676 5.203 4.527 0.000 0.000 0.348 56 F C 0.897 176.702 175.800 0.009 0.000 1.124 56 F CA -0.735 57.278 58.000 0.022 0.000 1.008 56 F CB 1.441 40.447 39.000 0.010 0.000 1.139 56 F HN 0.464 nan 8.300 nan 0.000 0.452 57 A N 2.256 125.181 122.820 0.175 0.000 2.388 57 A HA 0.518 4.838 4.320 0.000 0.000 0.257 57 A C 0.452 178.080 177.584 0.074 0.000 1.095 57 A CA -0.382 51.713 52.037 0.097 0.000 0.791 57 A CB 0.035 19.076 19.000 0.068 0.000 1.029 57 A HN 0.846 nan 8.150 nan 0.000 0.489 58 S N 1.738 117.460 115.700 0.037 0.000 2.572 58 S HA 0.061 4.531 4.470 0.000 0.000 0.267 58 S C 1.237 175.837 174.600 -0.001 0.000 1.361 58 S CA 0.421 58.628 58.200 0.012 0.000 1.009 58 S CB 0.473 63.671 63.200 -0.003 0.000 0.888 58 S HN 0.864 nan 8.310 nan 0.000 0.553 59 R N 1.066 121.555 120.500 -0.018 0.000 2.075 59 R HA -0.087 4.253 4.340 0.000 0.000 0.232 59 R C 2.382 178.660 176.300 -0.037 0.000 1.126 59 R CA 1.376 57.453 56.100 -0.038 0.000 0.963 59 R CB -1.153 29.119 30.300 -0.048 0.000 0.858 59 R HN 0.847 nan 8.270 nan 0.000 0.435 60 A N 0.615 123.418 122.820 -0.029 0.000 1.873 60 A HA -0.167 4.153 4.320 0.000 0.000 0.218 60 A C 2.280 179.849 177.584 -0.025 0.000 1.193 60 A CA 1.971 53.990 52.037 -0.029 0.000 0.629 60 A CB -0.828 18.156 19.000 -0.027 0.000 0.826 60 A HN 0.236 nan 8.150 nan 0.000 0.447 61 V N 0.120 120.023 119.914 -0.018 0.000 2.223 61 V HA -0.289 3.831 4.120 0.000 0.000 0.244 61 V C 2.601 178.690 176.094 -0.009 0.000 1.045 61 V CA 2.127 64.420 62.300 -0.011 0.000 1.000 61 V CB -0.909 30.913 31.823 -0.001 0.000 0.635 61 V HN 0.598 nan 8.190 nan 0.000 0.445 62 L N -0.296 120.921 121.223 -0.010 0.000 2.051 62 L HA -0.290 4.050 4.340 0.000 0.000 0.214 62 L C 2.564 179.416 176.870 -0.030 0.000 1.076 62 L CA 2.104 56.935 54.840 -0.015 0.000 0.758 62 L CB -0.710 41.333 42.059 -0.028 0.000 0.890 62 L HN 0.425 nan 8.230 nan 0.000 0.433 63 E N -0.179 119.995 120.200 -0.045 0.000 2.209 63 E HA -0.241 4.109 4.350 0.000 0.000 0.196 63 E C 2.109 178.690 176.600 -0.031 0.000 0.993 63 E CA 1.031 57.400 56.400 -0.052 0.000 0.819 63 E CB 0.029 29.697 29.700 -0.054 0.000 0.745 63 E HN 0.528 nan 8.360 nan 0.000 0.477 64 A N 0.150 122.961 122.820 -0.015 0.000 2.021 64 A HA 0.003 4.323 4.320 0.000 0.000 0.216 64 A C 2.005 179.608 177.584 0.031 0.000 1.163 64 A CA 0.194 52.231 52.037 0.001 0.000 0.676 64 A CB -0.204 18.797 19.000 0.001 0.000 0.818 64 A HN 0.204 nan 8.150 nan 0.000 0.453 65 L N -0.556 120.691 121.223 0.040 0.000 2.083 65 L HA -0.132 4.208 4.340 0.000 0.000 0.209 65 L C 2.202 179.117 176.870 0.076 0.000 1.083 65 L CA 1.185 56.086 54.840 0.103 0.000 0.752 65 L CB -0.366 41.744 42.059 0.084 0.000 0.899 65 L HN 0.511 nan 8.230 nan 0.000 0.433 66 G N -0.724 108.081 108.800 0.008 0.000 3.591 66 G HA2 0.111 4.071 3.960 0.000 0.000 0.282 66 G HA3 0.111 4.071 3.960 0.000 0.000 0.282 66 G C 0.559 175.431 174.900 -0.047 0.000 1.238 66 G CA 0.163 45.243 45.100 -0.034 0.000 0.993 66 G HN 0.366 nan 8.290 nan 0.000 0.542 67 S N -0.601 115.080 115.700 -0.031 0.000 2.686 67 S HA 0.326 4.796 4.470 0.000 0.000 0.270 67 S C 1.866 176.432 174.600 -0.057 0.000 1.194 67 S CA 0.395 58.573 58.200 -0.036 0.000 0.990 67 S CB 1.276 64.467 63.200 -0.015 0.000 1.029 67 S HN 0.425 nan 8.310 nan 0.000 0.560 68 S N 0.112 115.782 115.700 -0.050 0.000 2.474 68 S HA -0.035 4.435 4.470 0.000 0.000 0.235 68 S C 1.715 176.285 174.600 -0.049 0.000 0.997 68 S CA 0.623 58.791 58.200 -0.053 0.000 0.949 68 S CB -1.060 62.114 63.200 -0.045 0.000 0.766 68 S HN 0.626 nan 8.310 nan 0.000 0.517 69 L N 1.693 122.899 121.223 -0.027 0.000 2.187 69 L HA -0.126 4.214 4.340 0.000 0.000 0.213 69 L C 2.563 179.418 176.870 -0.024 0.000 1.100 69 L CA 1.512 56.354 54.840 0.003 0.000 0.765 69 L CB -0.918 41.173 42.059 0.054 0.000 0.904 69 L HN 0.428 nan 8.230 nan 0.000 0.437 70 N N 0.229 118.849 118.700 -0.134 0.000 2.585 70 N HA -0.171 4.569 4.740 0.000 0.000 0.188 70 N C 1.254 176.630 175.510 -0.223 0.000 1.102 70 N CA 0.887 53.729 53.050 -0.346 0.000 0.920 70 N CB -0.030 38.114 38.487 -0.572 0.000 0.963 70 N HN 0.402 nan 8.380 nan 0.000 0.447 71 N N -1.247 117.376 118.700 -0.128 0.000 2.325 71 N HA -0.009 4.731 4.740 0.000 0.000 0.182 71 N C -0.367 175.109 175.510 -0.057 0.000 1.088 71 N CA -0.093 52.906 53.050 -0.085 0.000 0.879 71 N CB 0.357 38.814 38.487 -0.049 0.000 0.983 71 N HN -0.002 nan 8.380 nan 0.000 0.471 72 K N 0.673 121.035 120.400 -0.064 0.000 2.156 72 K HA 0.193 4.513 4.320 0.000 0.000 0.271 72 K C -1.584 174.931 176.600 -0.141 0.000 0.995 72 K CA -0.395 55.864 56.287 -0.047 0.000 0.890 72 K CB 0.360 32.858 32.500 -0.004 0.000 1.073 72 K HN -0.104 nan 8.250 nan 0.000 0.454 73 Y N 1.704 121.883 120.300 -0.201 0.000 2.330 73 Y HA 0.256 4.806 4.550 0.000 0.000 0.336 73 Y C 0.099 175.745 175.900 -0.424 0.000 1.036 73 Y CA 0.283 58.142 58.100 -0.403 0.000 1.125 73 Y CB 1.550 39.562 38.460 -0.746 0.000 1.194 73 Y HN 0.713 nan 8.280 nan 0.000 0.469 74 S N 1.065 116.665 115.700 -0.167 0.000 2.828 74 S HA 0.158 4.628 4.470 0.000 0.000 0.240 74 S C 0.597 175.153 174.600 -0.072 0.000 0.912 74 S CA -0.628 57.541 58.200 -0.052 0.000 1.100 74 S CB -0.079 63.095 63.200 -0.044 0.000 1.271 74 S HN 0.815 nan 8.310 nan 0.000 0.476 75 E N 1.486 121.663 120.200 -0.038 0.000 2.233 75 E HA -0.219 4.131 4.350 0.000 0.000 0.210 75 E C 1.577 177.728 176.600 -0.748 0.000 1.046 75 E CA 1.894 58.077 56.400 -0.362 0.000 0.844 75 E CB -0.347 29.286 29.700 -0.113 0.000 0.741 75 E HN 0.787 nan 8.360 nan 0.000 0.465 76 G N -1.065 107.668 108.800 -0.113 0.000 2.935 76 G HA2 0.177 4.137 3.960 0.000 0.000 0.157 76 G HA3 0.177 4.137 3.960 0.000 0.000 0.157 76 G C -0.444 174.315 174.900 -0.234 0.000 1.712 76 G CA -0.119 44.999 45.100 0.030 0.000 1.071 76 G HN 0.111 nan 8.290 nan 0.000 0.539 77 Y N -0.783 119.576 120.300 0.098 0.000 2.581 77 Y HA 0.429 4.979 4.550 0.000 0.000 0.345 77 Y C -2.200 173.732 175.900 0.053 0.000 1.036 77 Y CA -1.828 56.309 58.100 0.062 0.000 1.042 77 Y CB 2.216 40.726 38.460 0.084 0.000 1.289 77 Y HN 0.182 nan 8.280 nan 0.000 0.471 78 P HA 0.140 nan 4.420 nan 0.000 0.261 78 P C 0.532 177.898 177.300 0.109 0.000 1.183 78 P CA 1.913 65.081 63.100 0.112 0.000 0.761 78 P CB 0.491 32.246 31.700 0.092 0.000 0.785 79 G N 2.798 111.641 108.800 0.071 0.000 3.102 79 G HA2 -0.191 3.769 3.960 0.000 0.000 0.200 79 G HA3 -0.191 3.769 3.960 0.000 0.000 0.200 79 G C -0.142 174.787 174.900 0.047 0.000 1.685 79 G CA -0.353 44.779 45.100 0.053 0.000 1.299 79 G HN 0.581 nan 8.290 nan 0.000 0.576 80 Q N 1.426 121.274 119.800 0.080 0.000 2.464 80 Q HA 0.496 4.836 4.340 0.000 0.000 0.256 80 Q C -0.225 175.824 176.000 0.082 0.000 1.020 80 Q CA -0.672 55.157 55.803 0.043 0.000 0.716 80 Q CB 0.793 29.543 28.738 0.021 0.000 1.230 80 Q HN 0.392 nan 8.270 nan 0.000 0.494 81 R N 1.070 121.604 120.500 0.057 0.000 2.607 81 R HA 0.241 4.581 4.340 0.000 0.000 0.261 81 R C 0.071 176.409 176.300 0.063 0.000 1.051 81 R CA -0.372 55.819 56.100 0.151 0.000 1.110 81 R CB 0.483 30.873 30.300 0.150 0.000 1.158 81 R HN 0.599 nan 8.270 nan 0.000 0.543 82 Y N -0.829 119.569 120.300 0.163 0.000 2.462 82 Y HA 0.216 4.766 4.550 0.000 0.000 0.261 82 Y C -0.036 175.748 175.900 -0.193 0.000 1.146 82 Y CA 0.141 58.248 58.100 0.011 0.000 1.283 82 Y CB 0.341 38.798 38.460 -0.005 0.000 1.090 82 Y HN 0.420 nan 8.280 nan 0.000 0.526 83 Y N -1.401 118.977 120.300 0.130 0.000 2.634 83 Y HA 0.688 5.238 4.550 0.000 0.000 0.340 83 Y C 0.693 176.624 175.900 0.053 0.000 1.058 83 Y CA -1.700 56.452 58.100 0.086 0.000 1.081 83 Y CB 1.186 39.710 38.460 0.107 0.000 1.295 83 Y HN -0.201 nan 8.280 nan 0.000 0.487 84 G N -1.083 107.841 108.800 0.207 0.000 2.509 84 G HA2 0.465 4.425 3.960 0.000 0.000 0.328 84 G HA3 0.465 4.425 3.960 0.000 0.000 0.328 84 G C 0.400 175.366 174.900 0.110 0.000 1.194 84 G CA -0.586 44.583 45.100 0.114 0.000 0.967 84 G HN 1.361 nan 8.290 nan 0.000 0.488 85 G N -1.091 107.746 108.800 0.063 0.000 2.132 85 G HA2 -0.176 3.784 3.960 0.000 0.000 0.228 85 G HA3 -0.176 3.784 3.960 0.000 0.000 0.228 85 G C 0.909 175.845 174.900 0.060 0.000 1.000 85 G CA 1.295 46.432 45.100 0.062 0.000 0.693 85 G HN 1.751 nan 8.290 nan 0.000 0.515 86 T N -2.269 112.306 114.554 0.036 0.000 3.188 86 T HA 0.360 4.710 4.350 0.000 0.000 0.250 86 T C 1.392 176.071 174.700 -0.035 0.000 1.077 86 T CA 0.857 62.976 62.100 0.031 0.000 0.967 86 T CB 0.610 69.507 68.868 0.048 0.000 1.006 86 T HN 0.359 nan 8.240 nan 0.000 0.552 87 E N 0.752 120.866 120.200 -0.144 0.000 2.097 87 E HA -0.154 4.196 4.350 0.000 0.000 0.196 87 E C 0.900 177.279 176.600 -0.368 0.000 1.000 87 E CA 1.331 57.537 56.400 -0.323 0.000 0.804 87 E CB -0.155 29.214 29.700 -0.552 0.000 0.740 87 E HN 0.644 nan 8.360 nan 0.000 0.454 88 F N 0.247 120.207 119.950 0.017 0.000 2.270 88 F HA -0.035 4.492 4.527 0.000 0.000 0.295 88 F C 2.282 178.087 175.800 0.009 0.000 1.087 88 F CA 0.205 58.212 58.000 0.011 0.000 1.365 88 F CB -0.271 38.735 39.000 0.009 0.000 1.056 88 F HN 0.034 nan 8.300 nan 0.000 0.506 89 I N 0.296 120.966 120.570 0.167 0.000 2.361 89 I HA -0.243 3.927 4.170 0.000 0.000 0.251 89 I C 1.742 177.894 176.117 0.057 0.000 1.133 89 I CA 1.342 62.697 61.300 0.093 0.000 1.413 89 I CB -1.127 36.907 38.000 0.057 0.000 1.073 89 I HN 0.108 nan 8.210 nan 0.000 0.424 90 D N 0.686 121.109 120.400 0.038 0.000 2.117 90 D HA -0.146 4.494 4.640 0.000 0.000 0.198 90 D C 2.149 178.469 176.300 0.033 0.000 0.982 90 D CA 0.910 54.925 54.000 0.024 0.000 0.828 90 D CB -0.027 40.772 40.800 -0.001 0.000 0.967 90 D HN 0.405 nan 8.370 nan 0.000 0.464 91 E N 0.002 120.230 120.200 0.046 0.000 2.038 91 E HA -0.179 4.171 4.350 0.000 0.000 0.195 91 E C 2.083 178.719 176.600 0.060 0.000 1.000 91 E CA 0.505 56.942 56.400 0.062 0.000 0.803 91 E CB -0.150 29.622 29.700 0.120 0.000 0.750 91 E HN 0.089 nan 8.360 nan 0.000 0.448 92 L N 1.937 123.203 121.223 0.072 0.000 1.990 92 L HA -0.169 4.171 4.340 0.000 0.000 0.213 92 L C 1.318 178.206 176.870 0.030 0.000 1.072 92 L CA 1.746 56.616 54.840 0.049 0.000 0.755 92 L CB -0.526 41.564 42.059 0.053 0.000 0.889 92 L HN 0.044 nan 8.230 nan 0.000 0.432 96 C N 0.921 120.224 119.300 0.005 0.000 2.429 96 C HA -0.108 4.352 4.460 0.000 0.000 0.277 96 C C 2.462 177.451 174.990 -0.002 0.000 1.262 96 C CA 1.745 60.762 59.018 -0.002 0.000 1.733 96 C CB -0.736 27.000 27.740 -0.007 0.000 2.010 96 C HN 0.684 nan 8.230 nan 0.000 0.483 97 Q N 0.167 119.966 119.800 -0.001 0.000 2.124 97 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 97 Q C 2.394 178.401 176.000 0.012 0.000 0.977 97 Q CA 1.322 57.121 55.803 -0.006 0.000 0.850 97 Q CB -0.303 28.439 28.738 0.007 0.000 0.901 97 Q HN 0.636 nan 8.270 nan 0.000 0.429 98 K N 1.428 121.835 120.400 0.012 0.000 2.002 98 K HA -0.140 4.180 4.320 0.000 0.000 0.209 98 K C 2.001 178.602 176.600 0.001 0.000 1.048 98 K CA 1.219 57.511 56.287 0.009 0.000 0.930 98 K CB -0.014 32.489 32.500 0.004 0.000 0.714 98 K HN 0.113 nan 8.250 nan 0.000 0.438 99 R N -0.010 120.487 120.500 -0.005 0.000 2.152 99 R HA -0.101 4.239 4.340 0.000 0.000 0.232 99 R C 2.306 178.613 176.300 0.012 0.000 1.117 99 R CA 1.021 57.109 56.100 -0.020 0.000 0.981 99 R CB -0.242 30.041 30.300 -0.027 0.000 0.870 99 R HN 0.242 nan 8.270 nan 0.000 0.451 100 A N 1.262 124.124 122.820 0.070 0.000 1.873 100 A HA -0.091 4.229 4.320 0.000 0.000 0.215 100 A C 2.136 179.888 177.584 0.279 0.000 1.186 100 A CA 0.968 53.135 52.037 0.217 0.000 0.616 100 A CB -0.427 18.672 19.000 0.165 0.000 0.823 100 A HN 0.162 nan 8.150 nan 0.000 0.442 101 L N -0.693 120.625 121.223 0.160 0.000 2.141 101 L HA -0.227 4.114 4.340 0.000 0.000 0.209 101 L C 2.880 179.705 176.870 -0.074 0.000 1.094 101 L CA 1.254 56.130 54.840 0.061 0.000 0.763 101 L CB -0.651 41.439 42.059 0.052 0.000 0.908 101 L HN 0.535 nan 8.230 nan 0.000 0.437 102 Q N 0.050 119.799 119.800 -0.086 0.000 1.965 102 Q HA -0.183 4.157 4.340 0.000 0.000 0.200 102 Q C 2.474 178.290 176.000 -0.306 0.000 0.981 102 Q CA 1.560 57.244 55.803 -0.198 0.000 0.834 102 Q CB -0.362 28.279 28.738 -0.161 0.000 0.900 102 Q HN 0.512 nan 8.270 nan 0.000 0.426 103 A N 0.402 123.076 122.820 -0.243 0.000 2.054 103 A HA -0.215 4.105 4.320 0.000 0.000 0.223 103 A C 1.095 178.340 177.584 -0.566 0.000 1.169 103 A CA 1.642 53.453 52.037 -0.376 0.000 0.655 103 A CB -0.678 18.107 19.000 -0.358 0.000 0.812 103 A HN 0.487 nan 8.150 nan 0.000 0.462 104 Y N -2.004 118.112 120.300 -0.307 0.000 2.658 104 Y HA 0.314 4.864 4.550 0.000 0.000 0.276 104 Y C 0.273 175.956 175.900 -0.361 0.000 1.167 104 Y CA -0.348 57.492 58.100 -0.434 0.000 1.230 104 Y CB -0.389 37.464 38.460 -1.012 0.000 1.144 104 Y HN 0.521 nan 8.280 nan 0.000 0.529 105 H N -0.190 118.726 119.070 -0.257 0.000 2.527 105 H HA -0.184 4.372 4.556 0.000 0.000 0.321 105 H C -0.847 174.346 175.328 -0.224 0.000 1.092 105 H CA 0.359 56.292 56.048 -0.190 0.000 1.118 105 H CB -1.756 27.920 29.762 -0.143 0.000 1.536 105 H HN 0.325 nan 8.280 nan 0.000 0.407 106 L N 0.498 121.596 121.223 -0.209 0.000 2.307 106 L HA 0.262 4.602 4.340 0.000 0.000 0.284 106 L C 0.641 177.522 176.870 0.019 0.000 1.023 106 L CA -0.892 53.828 54.840 -0.201 0.000 0.810 106 L CB 1.279 43.047 42.059 -0.484 0.000 1.231 106 L HN 0.198 nan 8.230 nan 0.000 0.423 107 D N 5.535 126.024 120.400 0.149 0.000 2.346 107 D HA 0.075 4.715 4.640 0.000 0.000 0.260 107 D C -1.332 175.076 176.300 0.180 0.000 1.252 107 D CA -1.733 52.352 54.000 0.142 0.000 0.895 107 D CB 1.102 41.987 40.800 0.142 0.000 1.097 107 D HN 0.245 nan 8.370 nan 0.000 0.489 108 P HA -0.180 nan 4.420 nan 0.000 0.234 108 P C 0.671 178.033 177.300 0.104 0.000 1.162 108 P CA 0.798 63.967 63.100 0.114 0.000 0.759 108 P CB 0.441 32.183 31.700 0.071 0.000 0.813 109 Q N -1.054 118.804 119.800 0.096 0.000 2.302 109 Q HA 0.011 4.351 4.340 0.000 0.000 0.202 109 Q C 1.919 177.952 176.000 0.056 0.000 0.936 109 Q CA 1.094 56.943 55.803 0.075 0.000 0.886 109 Q CB -0.401 28.377 28.738 0.066 0.000 0.986 109 Q HN 0.386 nan 8.270 nan 0.000 0.487 110 C N -1.759 117.568 119.300 0.044 0.000 3.230 110 C HA 0.266 4.726 4.460 0.000 0.000 0.300 110 C C 0.278 175.030 174.990 -0.396 0.000 1.292 110 C CA -0.868 58.073 59.018 -0.129 0.000 1.707 110 C CB -0.441 27.228 27.740 -0.119 0.000 2.181 110 C HN 0.323 nan 8.230 nan 0.000 0.655 111 W N 0.160 121.469 121.300 0.016 0.000 2.962 111 W HA 0.624 5.284 4.660 0.000 0.000 0.341 111 W C 0.188 176.658 176.519 -0.081 0.000 1.155 111 W CA -0.123 57.209 57.345 -0.023 0.000 1.165 111 W CB 1.066 30.516 29.460 -0.017 0.000 1.435 111 W HN 0.121 nan 8.180 nan 0.000 0.546 112 G N 0.095 108.877 108.800 -0.030 0.000 2.690 112 G HA2 0.743 4.703 3.960 0.000 0.000 0.291 112 G HA3 0.743 4.703 3.960 0.000 0.000 0.291 112 G C -1.934 172.521 174.900 -0.741 0.000 1.403 112 G CA -0.816 44.090 45.100 -0.324 0.000 0.864 112 G HN 0.462 nan 8.290 nan 0.000 0.480 113 V N -0.125 119.508 119.914 -0.467 0.000 3.160 113 V HA 0.688 4.808 4.120 0.000 0.000 0.310 113 V C -0.877 175.133 176.094 -0.141 0.000 1.181 113 V CA -1.324 60.694 62.300 -0.471 0.000 1.047 113 V CB 2.298 33.811 31.823 -0.517 0.000 1.068 113 V HN 0.734 nan 8.190 nan 0.000 0.441 114 N N 0.919 119.548 118.700 -0.117 0.000 2.461 114 N HA 0.367 5.107 4.740 0.000 0.000 0.284 114 N C -0.386 175.080 175.510 -0.074 0.000 1.049 114 N CA -0.211 52.867 53.050 0.046 0.000 0.889 114 N CB 2.292 40.874 38.487 0.158 0.000 1.365 114 N HN 0.747 nan 8.380 nan 0.000 0.499 115 V N 1.340 121.222 119.914 -0.053 0.000 3.099 115 V HA 0.311 4.431 4.120 0.000 0.000 0.356 115 V C 0.953 176.993 176.094 -0.090 0.000 1.364 115 V CA 0.113 62.360 62.300 -0.088 0.000 1.229 115 V CB 0.044 31.823 31.823 -0.073 0.000 1.227 115 V HN 0.555 nan 8.190 nan 0.000 0.493 116 Q N 0.308 120.045 119.800 -0.104 0.000 2.384 116 Q HA 0.233 4.574 4.340 0.000 0.000 0.207 116 Q C -1.789 174.031 176.000 -0.300 0.000 0.904 116 Q CA -0.842 54.844 55.803 -0.195 0.000 0.933 116 Q CB -0.258 28.341 28.738 -0.231 0.000 1.077 116 Q HN 0.550 nan 8.270 nan 0.000 0.522 117 P HA -0.106 nan 4.420 nan 0.000 0.263 117 P C -0.353 176.834 177.300 -0.189 0.000 1.195 117 P CA 0.499 63.453 63.100 -0.243 0.000 0.762 117 P CB 0.221 31.856 31.700 -0.109 0.000 0.799 118 Y N 1.107 121.334 120.300 -0.122 0.000 2.256 118 Y HA -0.060 4.490 4.550 0.000 0.000 0.288 118 Y C 1.639 177.508 175.900 -0.050 0.000 1.155 118 Y CA 1.127 59.137 58.100 -0.151 0.000 1.203 118 Y CB -0.245 38.109 38.460 -0.176 0.000 0.980 118 Y HN 0.313 nan 8.280 nan 0.000 0.530 119 S N -2.971 112.806 115.700 0.128 0.000 2.694 119 S HA 0.488 4.958 4.470 0.000 0.000 0.273 119 S C 1.113 175.775 174.600 0.104 0.000 1.180 119 S CA -0.309 57.970 58.200 0.133 0.000 0.864 119 S CB 0.257 63.542 63.200 0.141 0.000 1.198 119 S HN 0.193 nan 8.310 nan 0.000 0.499 120 G N 1.468 110.342 108.800 0.124 0.000 2.484 120 G HA2 -0.107 3.853 3.960 0.000 0.000 0.215 120 G HA3 -0.107 3.853 3.960 0.000 0.000 0.215 120 G C 1.476 176.404 174.900 0.047 0.000 1.219 120 G CA 1.505 46.638 45.100 0.054 0.000 0.791 120 G HN 0.660 nan 8.290 nan 0.000 0.550 121 S N 1.922 117.672 115.700 0.084 0.000 2.365 121 S HA -0.110 4.360 4.470 0.000 0.000 0.225 121 S C 0.252 174.930 174.600 0.131 0.000 1.039 121 S CA 1.868 60.148 58.200 0.134 0.000 1.033 121 S CB -0.993 62.312 63.200 0.175 0.000 0.887 121 S HN 0.306 nan 8.310 nan 0.000 0.447 122 P HA -0.061 nan 4.420 nan 0.000 0.215 122 P C 1.572 178.904 177.300 0.052 0.000 1.157 122 P CA 1.514 64.668 63.100 0.090 0.000 0.868 122 P CB -0.150 31.593 31.700 0.072 0.000 0.788 123 A N -0.242 122.583 122.820 0.009 0.000 1.892 123 A HA -0.275 4.045 4.320 0.000 0.000 0.218 123 A C 2.158 179.684 177.584 -0.097 0.000 1.188 123 A CA 2.196 54.211 52.037 -0.036 0.000 0.631 123 A CB -1.565 17.417 19.000 -0.031 0.000 0.822 123 A HN 0.140 nan 8.150 nan 0.000 0.447 124 N N -0.980 117.648 118.700 -0.120 0.000 2.058 124 N HA -0.147 4.593 4.740 0.000 0.000 0.191 124 N C 1.487 176.571 175.510 -0.710 0.000 1.037 124 N CA 1.589 54.406 53.050 -0.389 0.000 0.848 124 N CB -0.754 37.622 38.487 -0.185 0.000 1.021 124 N HN 0.498 nan 8.380 nan 0.000 0.422 125 F N 1.775 121.511 119.950 -0.356 0.000 2.154 125 F HA -0.180 4.347 4.527 0.000 0.000 0.301 125 F C 2.210 177.930 175.800 -0.133 0.000 1.087 125 F CA 1.293 59.219 58.000 -0.123 0.000 1.274 125 F CB -0.251 38.818 39.000 0.114 0.000 1.009 125 F HN 0.057 nan 8.300 nan 0.000 0.485 126 A N -0.585 122.246 122.820 0.018 0.000 1.902 126 A HA -0.148 4.172 4.320 0.000 0.000 0.217 126 A C 2.286 179.787 177.584 -0.140 0.000 1.181 126 A CA 1.997 54.026 52.037 -0.014 0.000 0.623 126 A CB -1.272 17.723 19.000 -0.009 0.000 0.818 126 A HN 0.244 nan 8.150 nan 0.000 0.443 127 V N -1.100 118.653 119.914 -0.269 0.000 2.323 127 V HA -0.231 3.889 4.120 0.000 0.000 0.244 127 V C 2.417 178.367 176.094 -0.240 0.000 1.041 127 V CA 1.770 63.917 62.300 -0.256 0.000 1.025 127 V CB -1.154 30.512 31.823 -0.263 0.000 0.656 127 V HN 0.643 nan 8.190 nan 0.000 0.451 128 Y N 1.025 121.135 120.300 -0.316 0.000 2.165 128 Y HA -0.200 4.350 4.550 0.000 0.000 0.286 128 Y C 2.826 178.461 175.900 -0.442 0.000 1.155 128 Y CA 1.333 59.068 58.100 -0.608 0.000 1.164 128 Y CB -1.943 35.795 38.460 -1.204 0.000 0.978 128 Y HN 0.200 nan 8.280 nan 0.000 0.513 129 T N 0.108 114.577 114.554 -0.141 0.000 2.746 129 T HA -0.183 4.167 4.350 0.000 0.000 0.267 129 T C 2.217 176.921 174.700 0.005 0.000 1.039 129 T CA 1.516 63.626 62.100 0.016 0.000 1.142 129 T CB -0.558 68.306 68.868 -0.006 0.000 0.866 129 T HN 0.455 nan 8.240 nan 0.000 0.444 130 A N 0.733 123.522 122.820 -0.051 0.000 1.898 130 A HA 0.176 4.496 4.320 0.000 0.000 0.214 130 A C 2.157 179.709 177.584 -0.052 0.000 1.183 130 A CA 0.962 52.965 52.037 -0.058 0.000 0.622 130 A CB -0.412 18.529 19.000 -0.098 0.000 0.824 130 A HN 0.482 nan 8.150 nan 0.000 0.444 131 L N -1.323 119.857 121.223 -0.072 0.000 2.470 131 L HA 0.082 4.422 4.340 0.000 0.000 0.219 131 L C 2.006 178.907 176.870 0.053 0.000 1.071 131 L CA 0.198 55.016 54.840 -0.036 0.000 0.850 131 L CB 0.057 42.005 42.059 -0.186 0.000 1.040 131 L HN 0.174 nan 8.230 nan 0.000 0.475 132 V N -1.132 118.787 119.914 0.009 0.000 2.575 132 V HA 0.079 4.199 4.120 0.000 0.000 0.242 132 V C 0.271 176.448 176.094 0.139 0.000 1.045 132 V CA 0.195 62.513 62.300 0.030 0.000 1.065 132 V CB -0.179 31.543 31.823 -0.168 0.000 0.717 132 V HN 0.449 nan 8.190 nan 0.000 0.467 133 E N -1.011 119.323 120.200 0.224 0.000 8.389 133 E HA -0.145 4.205 4.350 0.000 0.000 0.467 133 E C -2.639 174.148 176.600 0.312 0.000 0.984 133 E CA -0.274 56.271 56.400 0.242 0.000 1.717 133 E CB -1.022 28.756 29.700 0.129 0.000 0.997 133 E HN 0.279 nan 8.360 nan 0.000 0.263 134 P HA -0.164 nan 4.420 nan 0.000 0.259 134 P C -0.230 177.056 177.300 -0.023 0.000 1.155 134 P CA 1.060 64.068 63.100 -0.153 0.000 0.759 134 P CB 0.133 31.770 31.700 -0.106 0.000 0.753 135 H N -0.951 118.150 119.070 0.052 0.000 3.395 135 H HA -0.157 4.399 4.556 0.000 0.000 0.222 135 H C 1.017 176.427 175.328 0.137 0.000 1.099 135 H CA 1.200 57.302 56.048 0.090 0.000 1.182 135 H CB -1.968 27.820 29.762 0.043 0.000 1.188 135 H HN 0.629 nan 8.280 nan 0.000 0.317 136 G N 0.921 109.894 108.800 0.289 0.000 2.544 136 G HA2 0.333 4.293 3.960 0.000 0.000 0.242 136 G HA3 0.333 4.293 3.960 0.000 0.000 0.242 136 G C 0.354 175.346 174.900 0.153 0.000 1.247 136 G CA -0.554 44.660 45.100 0.190 0.000 0.840 136 G HN 0.189 nan 8.290 nan 0.000 0.578 137 R N 0.376 120.888 120.500 0.021 0.000 2.357 137 R HA 0.517 4.857 4.340 0.000 0.000 0.296 137 R C -0.139 176.202 176.300 0.069 0.000 1.052 137 R CA -0.107 55.983 56.100 -0.016 0.000 0.988 137 R CB 1.046 31.073 30.300 -0.454 0.000 1.025 137 R HN 0.409 nan 8.270 nan 0.000 0.469 141 L N 1.304 122.021 121.223 -0.843 0.000 2.361 141 L HA 0.477 4.817 4.340 0.000 0.000 0.278 141 L C 0.409 177.071 176.870 -0.346 0.000 1.113 141 L CA -0.477 53.855 54.840 -0.847 0.000 0.849 141 L CB 0.623 42.414 42.059 -0.446 0.000 1.155 141 L HN 0.580 nan 8.230 nan 0.000 0.452 142 D N 3.070 123.292 120.400 -0.296 0.000 2.601 142 D HA -0.169 4.471 4.640 0.000 0.000 0.229 142 D C 1.271 177.551 176.300 -0.034 0.000 1.140 142 D CA 0.682 54.617 54.000 -0.109 0.000 0.862 142 D CB 0.643 41.392 40.800 -0.085 0.000 1.192 142 D HN 0.699 nan 8.370 nan 0.000 0.480 143 L N 5.426 126.693 121.223 0.073 0.000 1.971 143 L HA -0.104 4.236 4.340 0.000 0.000 0.215 143 L C -0.727 176.125 176.870 -0.030 0.000 1.072 143 L CA 1.028 55.872 54.840 0.006 0.000 0.758 143 L CB -0.899 41.140 42.059 -0.033 0.000 0.889 143 L HN 0.560 nan 8.230 nan 0.000 0.433 144 P HA -0.084 nan 4.420 nan 0.000 0.239 144 P C -0.167 177.129 177.300 -0.005 0.000 1.184 144 P CA 1.143 64.244 63.100 0.001 0.000 0.760 144 P CB -0.142 31.578 31.700 0.033 0.000 0.884 145 D N -1.050 119.340 120.400 -0.016 0.000 2.424 145 D HA 0.303 4.943 4.640 0.000 0.000 0.220 145 D C 1.496 177.791 176.300 -0.009 0.000 1.150 145 D CA 0.507 54.500 54.000 -0.012 0.000 0.831 145 D CB -0.016 40.761 40.800 -0.038 0.000 0.981 145 D HN 0.119 nan 8.370 nan 0.000 0.500 146 G N -0.351 108.441 108.800 -0.014 0.000 2.213 146 G HA2 -0.172 3.788 3.960 0.000 0.000 0.226 146 G HA3 -0.172 3.788 3.960 0.000 0.000 0.226 146 G C 0.825 175.712 174.900 -0.022 0.000 0.992 146 G CA -0.292 44.807 45.100 -0.001 0.000 0.632 146 G HN 0.564 nan 8.290 nan 0.000 0.511 147 G N -0.329 108.449 108.800 -0.037 0.000 2.572 147 G HA2 0.486 4.446 3.960 0.000 0.000 0.261 147 G HA3 0.486 4.446 3.960 0.000 0.000 0.261 147 G C -0.233 174.639 174.900 -0.046 0.000 1.197 147 G CA 0.280 45.394 45.100 0.024 0.000 0.870 147 G HN 0.583 nan 8.290 nan 0.000 0.548 148 H N 1.217 120.097 119.070 -0.318 0.000 2.472 148 H HA 0.219 4.775 4.556 0.000 0.000 0.335 148 H C 1.486 176.593 175.328 -0.368 0.000 1.136 148 H CA -0.733 55.048 56.048 -0.444 0.000 1.264 148 H CB 1.439 30.855 29.762 -0.575 0.000 1.486 148 H HN 0.352 nan 8.280 nan 0.000 0.517 149 L N 2.459 123.083 121.223 -1.000 0.000 2.040 149 L HA -0.348 3.992 4.340 0.000 0.000 0.228 149 L C 2.432 179.275 176.870 -0.044 0.000 1.092 149 L CA 2.695 57.209 54.840 -0.544 0.000 0.805 149 L CB -0.609 41.066 42.059 -0.641 0.000 0.905 149 L HN 0.806 nan 8.230 nan 0.000 0.443 150 T N -5.073 109.614 114.554 0.221 0.000 3.155 150 T HA -0.167 4.184 4.350 0.000 0.000 0.264 150 T C 1.144 176.154 174.700 0.516 0.000 1.160 150 T CA 0.910 63.279 62.100 0.449 0.000 1.075 150 T CB -0.740 68.445 68.868 0.529 0.000 0.921 150 T HN 0.554 nan 8.240 nan 0.000 0.533 151 H N 1.148 120.397 119.070 0.298 0.000 2.533 151 H HA 0.446 5.002 4.556 0.000 0.000 0.271 151 H C 1.086 176.445 175.328 0.052 0.000 1.000 151 H CA -0.360 55.784 56.048 0.160 0.000 1.149 151 H CB 0.028 29.849 29.762 0.097 0.000 1.375 151 H HN 0.620 nan 8.280 nan 0.000 0.582 152 G N 0.892 109.822 108.800 0.217 0.000 3.367 152 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 152 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 152 G C -1.311 173.702 174.900 0.189 0.000 1.146 152 G CA -0.659 44.528 45.100 0.146 0.000 0.913 152 G HN 0.240 nan 8.290 nan 0.000 0.554 156 D N 0.191 120.527 120.400 -0.108 0.000 2.144 156 D HA 0.072 4.712 4.640 0.000 0.000 0.199 156 D C 1.685 177.949 176.300 -0.061 0.000 0.984 156 D CA 1.008 54.964 54.000 -0.073 0.000 0.834 156 D CB 0.124 40.892 40.800 -0.053 0.000 0.955 156 D HN 0.292 nan 8.370 nan 0.000 0.465 157 K N -0.491 119.872 120.400 -0.061 0.000 2.403 157 K HA 0.180 4.500 4.320 0.000 0.000 0.199 157 K C 0.156 176.726 176.600 -0.049 0.000 1.199 157 K CA 0.170 56.429 56.287 -0.046 0.000 0.924 157 K CB 0.880 33.361 32.500 -0.032 0.000 1.137 157 K HN 0.005 nan 8.250 nan 0.000 0.510 158 K N 1.528 121.891 120.400 -0.061 0.000 2.270 158 K HA 0.253 4.573 4.320 0.000 0.000 0.255 158 K C -1.002 175.549 176.600 -0.082 0.000 0.936 158 K CA -0.418 55.836 56.287 -0.055 0.000 0.809 158 K CB 1.383 33.865 32.500 -0.030 0.000 1.131 158 K HN -0.244 nan 8.250 nan 0.000 0.427 159 K N 4.562 124.923 120.400 -0.065 0.000 2.297 159 K HA 0.177 4.497 4.320 0.000 0.000 0.286 159 K C 0.566 177.157 176.600 -0.016 0.000 1.053 159 K CA -0.567 55.682 56.287 -0.064 0.000 0.940 159 K CB 0.816 33.284 32.500 -0.053 0.000 1.019 159 K HN 0.436 nan 8.250 nan 0.000 0.475 160 I N 0.435 121.023 120.570 0.030 0.000 3.649 160 I HA -0.043 4.127 4.170 0.000 0.000 0.234 160 I C 1.112 177.335 176.117 0.177 0.000 1.053 160 I CA 0.434 61.828 61.300 0.156 0.000 1.538 160 I CB -1.090 37.152 38.000 0.405 0.000 1.445 160 I HN 0.477 nan 8.210 nan 0.000 0.464 161 S N 1.516 117.372 115.700 0.260 0.000 2.563 161 S HA 0.102 4.572 4.470 0.000 0.000 0.294 161 S C 1.472 176.218 174.600 0.243 0.000 1.279 161 S CA 0.345 58.691 58.200 0.245 0.000 1.069 161 S CB 0.612 63.981 63.200 0.282 0.000 0.828 161 S HN 0.378 nan 8.310 nan 0.000 0.497 162 A N 5.033 128.021 122.820 0.280 0.000 1.997 162 A HA -0.139 4.181 4.320 0.000 0.000 0.221 162 A C 2.264 180.183 177.584 0.558 0.000 1.172 162 A CA 2.589 54.850 52.037 0.373 0.000 0.645 162 A CB -1.573 17.674 19.000 0.412 0.000 0.813 162 A HN 0.898 nan 8.150 nan 0.000 0.454 163 T N 0.673 115.580 114.554 0.588 0.000 2.665 163 T HA -0.182 4.168 4.350 0.000 0.000 0.268 163 T C 2.178 177.128 174.700 0.416 0.000 1.035 163 T CA 2.158 64.622 62.100 0.606 0.000 1.151 163 T CB -0.519 68.596 68.868 0.412 0.000 0.862 163 T HN 0.845 nan 8.240 nan 0.000 0.438 164 S N 0.525 116.370 115.700 0.243 0.000 2.561 164 S HA 0.143 4.614 4.470 0.000 0.000 0.225 164 S C 1.917 176.553 174.600 0.060 0.000 0.977 164 S CA 0.216 58.500 58.200 0.139 0.000 0.926 164 S CB -0.589 62.651 63.200 0.068 0.000 0.769 164 S HN 0.469 nan 8.310 nan 0.000 0.533 165 I N -0.411 120.161 120.570 0.004 0.000 2.339 165 I HA 0.075 4.245 4.170 0.000 0.000 0.245 165 I C 1.495 177.371 176.117 -0.400 0.000 1.096 165 I CA 1.059 62.215 61.300 -0.241 0.000 1.408 165 I CB -0.150 37.574 38.000 -0.460 0.000 1.092 165 I HN 0.224 nan 8.210 nan 0.000 0.423 166 F N -0.221 119.635 119.950 -0.156 0.000 2.754 166 F HA 0.206 4.733 4.527 0.000 0.000 0.297 166 F C 0.365 175.566 175.800 -1.000 0.000 1.122 166 F CA 0.161 57.815 58.000 -0.577 0.000 1.400 166 F CB -0.018 38.622 39.000 -0.601 0.000 1.117 166 F HN -0.173 nan 8.300 nan 0.000 0.587 167 F N -0.820 119.167 119.950 0.062 0.000 2.631 167 F HA 0.478 5.005 4.527 0.000 0.000 0.328 167 F C -0.020 175.817 175.800 0.062 0.000 1.067 167 F CA -1.513 56.495 58.000 0.013 0.000 0.969 167 F CB 0.769 39.748 39.000 -0.036 0.000 1.332 167 F HN -0.435 nan 8.300 nan 0.000 0.490 168 E N 1.320 121.701 120.200 0.302 0.000 2.081 168 E HA 0.353 4.703 4.350 0.000 0.000 0.276 168 E C -0.593 176.201 176.600 0.324 0.000 0.950 168 E CA -0.278 56.286 56.400 0.272 0.000 0.776 168 E CB 1.444 31.297 29.700 0.254 0.000 1.094 168 E HN 0.631 nan 8.360 nan 0.000 0.402 172 Y N -0.993 119.224 120.300 -0.138 0.000 2.621 172 Y HA 0.884 5.434 4.550 0.000 0.000 0.334 172 Y C 0.020 175.822 175.900 -0.162 0.000 1.074 172 Y CA -0.903 57.099 58.100 -0.163 0.000 1.149 172 Y CB 1.305 39.654 38.460 -0.185 0.000 1.302 172 Y HN 0.204 nan 8.280 nan 0.000 0.501 173 K N 0.681 121.125 120.400 0.073 0.000 2.208 173 K HA 0.729 5.049 4.320 0.000 0.000 0.241 173 K C -1.075 175.493 176.600 -0.053 0.000 1.087 173 K CA -0.992 55.283 56.287 -0.020 0.000 0.883 173 K CB 2.200 34.668 32.500 -0.053 0.000 1.360 173 K HN 0.726 nan 8.250 nan 0.000 0.496 174 V N -1.623 118.269 119.914 -0.038 0.000 2.769 174 V HA 0.478 4.598 4.120 0.000 0.000 0.312 174 V C -0.815 175.298 176.094 0.032 0.000 1.058 174 V CA -1.029 61.281 62.300 0.016 0.000 0.952 174 V CB 0.797 32.696 31.823 0.127 0.000 1.019 174 V HN 0.528 nan 8.190 nan 0.000 0.445 175 Y N 4.347 124.718 120.300 0.118 0.000 2.605 175 Y HA 0.272 4.822 4.550 0.000 0.000 0.336 175 Y C -0.957 174.994 175.900 0.086 0.000 1.111 175 Y CA -1.359 56.798 58.100 0.096 0.000 1.422 175 Y CB 0.549 39.077 38.460 0.113 0.000 1.193 175 Y HN 0.537 nan 8.280 nan 0.000 0.526 176 P HA -0.222 nan 4.420 nan 0.000 0.219 176 P C 1.113 178.486 177.300 0.122 0.000 1.146 176 P CA 1.406 64.580 63.100 0.124 0.000 0.808 176 P CB 0.551 32.302 31.700 0.084 0.000 0.779 177 E N 0.371 120.657 120.200 0.142 0.000 2.077 177 E HA -0.128 4.222 4.350 0.000 0.000 0.193 177 E C 1.938 178.597 176.600 0.098 0.000 0.989 177 E CA 2.262 58.721 56.400 0.097 0.000 0.800 177 E CB -0.718 29.026 29.700 0.073 0.000 0.746 177 E HN 0.350 nan 8.360 nan 0.000 0.452 178 T N -5.225 109.423 114.554 0.157 0.000 2.975 178 T HA 0.329 4.679 4.350 0.000 0.000 0.257 178 T C 1.448 176.284 174.700 0.226 0.000 1.003 178 T CA 0.590 62.806 62.100 0.194 0.000 0.932 178 T CB 0.621 69.616 68.868 0.212 0.000 1.087 178 T HN 0.284 nan 8.240 nan 0.000 0.512 179 G N 0.568 109.493 108.800 0.209 0.000 2.159 179 G HA2 -0.237 3.723 3.960 0.000 0.000 0.256 179 G HA3 -0.237 3.723 3.960 0.000 0.000 0.256 179 G C -0.182 174.790 174.900 0.121 0.000 0.977 179 G CA 0.213 45.375 45.100 0.104 0.000 0.652 179 G HN 0.637 nan 8.290 nan 0.000 0.531 180 Y N -0.032 120.449 120.300 0.301 0.000 2.352 180 Y HA 0.615 5.165 4.550 0.000 0.000 0.326 180 Y C 1.487 177.645 175.900 0.430 0.000 1.166 180 Y CA -1.035 57.316 58.100 0.418 0.000 1.182 180 Y CB 0.850 39.521 38.460 0.353 0.000 1.216 180 Y HN 0.121 nan 8.280 nan 0.000 0.474 181 I N 3.004 123.896 120.570 0.535 0.000 2.741 181 I HA -0.152 4.018 4.170 0.000 0.000 0.288 181 I C 0.528 176.652 176.117 0.011 0.000 1.192 181 I CA 0.360 61.689 61.300 0.048 0.000 1.426 181 I CB 0.233 38.001 38.000 -0.386 0.000 1.367 181 I HN 0.584 nan 8.210 nan 0.000 0.563 182 N N 7.030 125.527 118.700 -0.338 0.000 2.895 182 N HA 0.010 4.750 4.740 0.000 0.000 0.277 182 N C 0.588 175.923 175.510 -0.292 0.000 1.185 182 N CA 0.061 52.739 53.050 -0.619 0.000 1.106 182 N CB 0.045 37.964 38.487 -0.947 0.000 1.422 182 N HN 0.359 nan 8.380 nan 0.000 0.521 183 Y N 0.197 120.407 120.300 -0.151 0.000 2.384 183 Y HA -0.150 4.400 4.550 0.000 0.000 0.289 183 Y C 1.851 177.676 175.900 -0.125 0.000 1.152 183 Y CA 0.855 58.857 58.100 -0.163 0.000 1.258 183 Y CB 0.102 38.502 38.460 -0.100 0.000 0.979 183 Y HN 0.385 nan 8.280 nan 0.000 0.549 184 D N -0.337 120.111 120.400 0.080 0.000 2.117 184 D HA -0.188 4.452 4.640 0.000 0.000 0.198 184 D C 2.082 178.370 176.300 -0.021 0.000 0.982 184 D CA 1.157 55.185 54.000 0.046 0.000 0.828 184 D CB -0.270 40.589 40.800 0.098 0.000 0.967 184 D HN 0.473 nan 8.370 nan 0.000 0.464 185 Q N 0.222 119.974 119.800 -0.081 0.000 2.119 185 Q HA -0.142 4.198 4.340 0.000 0.000 0.201 185 Q C 2.260 178.204 176.000 -0.093 0.000 0.972 185 Q CA 0.645 56.396 55.803 -0.086 0.000 0.847 185 Q CB -0.051 28.614 28.738 -0.122 0.000 0.903 185 Q HN 0.131 nan 8.270 nan 0.000 0.433 186 L N 1.402 122.533 121.223 -0.153 0.000 1.989 186 L HA -0.211 4.129 4.340 0.000 0.000 0.211 186 L C 2.143 178.949 176.870 -0.106 0.000 1.071 186 L CA 2.439 57.168 54.840 -0.186 0.000 0.749 186 L CB -0.886 40.905 42.059 -0.447 0.000 0.890 186 L HN 0.339 nan 8.230 nan 0.000 0.431 187 E N -1.014 119.140 120.200 -0.077 0.000 2.118 187 E HA -0.260 4.090 4.350 0.000 0.000 0.195 187 E C 2.058 178.642 176.600 -0.026 0.000 0.992 187 E CA 1.258 57.638 56.400 -0.033 0.000 0.804 187 E CB -0.053 29.643 29.700 -0.007 0.000 0.741 187 E HN 0.533 nan 8.360 nan 0.000 0.458 188 E N 0.547 120.730 120.200 -0.028 0.000 2.017 188 E HA -0.166 4.184 4.350 0.000 0.000 0.193 188 E C 1.905 178.488 176.600 -0.030 0.000 0.997 188 E CA 0.968 57.354 56.400 -0.023 0.000 0.804 188 E CB -0.263 29.425 29.700 -0.021 0.000 0.757 188 E HN 0.283 nan 8.360 nan 0.000 0.448 189 N N 0.809 119.488 118.700 -0.035 0.000 2.166 189 N HA -0.133 4.607 4.740 0.000 0.000 0.186 189 N C 1.717 177.223 175.510 -0.008 0.000 1.019 189 N CA 1.277 54.309 53.050 -0.031 0.000 0.856 189 N CB -0.464 37.992 38.487 -0.052 0.000 0.993 189 N HN 0.149 nan 8.380 nan 0.000 0.426 190 A N 0.863 123.683 122.820 0.000 0.000 1.986 190 A HA -0.190 4.130 4.320 0.000 0.000 0.220 190 A C 2.398 179.945 177.584 -0.060 0.000 1.171 190 A CA 2.176 54.230 52.037 0.029 0.000 0.640 190 A CB -0.768 18.247 19.000 0.025 0.000 0.811 190 A HN 0.491 nan 8.150 nan 0.000 0.451 191 S N -0.448 115.201 115.700 -0.084 0.000 2.428 191 S HA -0.002 4.468 4.470 0.000 0.000 0.230 191 S C 1.701 176.099 174.600 -0.338 0.000 1.014 191 S CA 1.328 59.440 58.200 -0.146 0.000 0.957 191 S CB -0.505 62.660 63.200 -0.057 0.000 0.784 191 S HN 0.458 nan 8.310 nan 0.000 0.499 192 L N -1.261 119.826 121.223 -0.226 0.000 2.307 192 L HA 0.333 4.673 4.340 0.000 0.000 0.211 192 L C 2.230 178.979 176.870 -0.203 0.000 1.099 192 L CA 0.634 55.358 54.840 -0.193 0.000 0.816 192 L CB -0.321 41.720 42.059 -0.031 0.000 0.952 192 L HN 0.287 nan 8.230 nan 0.000 0.455 193 F N 0.222 119.975 119.950 -0.327 0.000 2.505 193 F HA 0.103 4.630 4.527 0.000 0.000 0.289 193 F C 0.470 176.245 175.800 -0.041 0.000 1.101 193 F CA -0.068 57.857 58.000 -0.124 0.000 1.446 193 F CB 0.043 39.012 39.000 -0.050 0.000 1.123 193 F HN 0.152 nan 8.300 nan 0.000 0.564 194 H N -0.188 118.905 119.070 0.039 0.000 2.882 194 H HA -0.097 4.459 4.556 0.000 0.000 0.340 194 H C -2.455 172.786 175.328 -0.145 0.000 1.195 194 H CA -0.070 55.938 56.048 -0.067 0.000 1.152 194 H CB -2.021 27.675 29.762 -0.111 0.000 1.590 194 H HN 0.167 nan 8.280 nan 0.000 0.421 195 P HA 0.016 nan 4.420 nan 0.000 0.272 195 P C 0.559 177.885 177.300 0.044 0.000 1.230 195 P CA -0.099 63.051 63.100 0.083 0.000 0.788 195 P CB 1.366 33.195 31.700 0.216 0.000 0.949 196 K N 0.701 121.123 120.400 0.036 0.000 2.354 196 K HA 0.253 4.573 4.320 0.000 0.000 0.194 196 K C 0.323 176.987 176.600 0.108 0.000 1.045 196 K CA 0.036 56.349 56.287 0.044 0.000 1.026 196 K CB 0.289 32.811 32.500 0.037 0.000 0.866 196 K HN 0.414 nan 8.250 nan 0.000 0.530 197 L N 0.888 122.182 121.223 0.118 0.000 2.549 197 L HA 0.475 4.815 4.340 0.000 0.000 0.259 197 L C -1.892 175.061 176.870 0.139 0.000 0.934 197 L CA -0.761 54.181 54.840 0.169 0.000 0.865 197 L CB 1.785 43.938 42.059 0.156 0.000 1.352 197 L HN -0.107 nan 8.230 nan 0.000 0.410 198 I N 4.674 125.343 120.570 0.166 0.000 2.474 198 I HA 0.455 4.625 4.170 0.000 0.000 0.294 198 I C -0.679 175.522 176.117 0.139 0.000 1.005 198 I CA -0.586 60.808 61.300 0.157 0.000 1.113 198 I CB 2.120 40.211 38.000 0.151 0.000 1.289 198 I HN 0.461 nan 8.210 nan 0.000 0.436 199 I N 5.278 125.912 120.570 0.106 0.000 2.354 199 I HA 0.464 4.634 4.170 0.000 0.000 0.292 199 I C 0.160 176.300 176.117 0.038 0.000 0.989 199 I CA -0.411 60.892 61.300 0.004 0.000 1.188 199 I CB 1.702 39.581 38.000 -0.203 0.000 1.342 199 I HN 0.585 nan 8.210 nan 0.000 0.457 200 A N 5.421 128.277 122.820 0.061 0.000 2.511 200 A HA 0.827 5.148 4.320 0.000 0.000 0.340 200 A C 0.055 177.709 177.584 0.116 0.000 1.396 200 A CA -0.359 51.758 52.037 0.133 0.000 0.887 200 A CB 0.190 19.356 19.000 0.277 0.000 1.145 200 A HN 0.894 nan 8.150 nan 0.000 0.497 201 G N 0.405 109.230 108.800 0.042 0.000 2.616 201 G HA2 0.678 4.638 3.960 0.000 0.000 0.294 201 G HA3 0.678 4.638 3.960 0.000 0.000 0.294 201 G C -0.724 174.311 174.900 0.225 0.000 1.489 201 G CA 0.218 45.399 45.100 0.135 0.000 0.836 201 G HN 1.289 nan 8.290 nan 0.000 0.527 202 T N -2.401 112.283 114.554 0.216 0.000 2.812 202 T HA 0.759 5.109 4.350 0.000 0.000 0.294 202 T C 0.313 175.044 174.700 0.051 0.000 1.159 202 T CA 0.042 62.227 62.100 0.142 0.000 1.008 202 T CB 1.786 70.701 68.868 0.078 0.000 1.289 202 T HN 0.613 nan 8.240 nan 0.000 0.514 203 S N -0.929 114.734 115.700 -0.061 0.000 2.649 203 S HA 0.300 4.770 4.470 0.000 0.000 0.246 203 S C 0.246 174.622 174.600 -0.372 0.000 1.057 203 S CA -0.197 57.833 58.200 -0.283 0.000 1.051 203 S CB 0.392 63.578 63.200 -0.023 0.000 1.018 203 S HN 0.910 nan 8.310 nan 0.000 0.569 204 C N 1.995 121.205 119.300 -0.151 0.000 3.392 204 C HA 0.553 5.013 4.460 0.000 0.000 0.217 204 C C -1.689 173.322 174.990 0.035 0.000 1.222 204 C CA -0.383 58.577 59.018 -0.097 0.000 1.200 204 C CB -1.040 26.657 27.740 -0.072 0.000 1.818 204 C HN 0.493 nan 8.230 nan 0.000 0.586 205 Y N 2.046 122.270 120.300 -0.126 0.000 2.354 205 Y HA 0.470 5.020 4.550 0.000 0.000 0.330 205 Y C 0.790 176.631 175.900 -0.099 0.000 1.011 205 Y CA -0.084 57.958 58.100 -0.097 0.000 1.099 205 Y CB 2.008 40.438 38.460 -0.051 0.000 1.179 205 Y HN 0.413 nan 8.280 nan 0.000 0.442 206 S N 4.360 119.836 115.700 -0.373 0.000 2.631 206 S HA 0.366 4.837 4.470 0.000 0.000 0.217 206 S C 0.251 174.649 174.600 -0.337 0.000 0.958 206 S CA -0.217 57.801 58.200 -0.302 0.000 0.920 206 S CB -0.062 62.973 63.200 -0.275 0.000 0.776 206 S HN 0.448 nan 8.310 nan 0.000 0.517 207 R N 1.340 121.496 120.500 -0.574 0.000 2.873 207 R HA 0.498 4.838 4.340 0.000 0.000 0.264 207 R C -0.890 175.423 176.300 0.021 0.000 1.026 207 R CA -0.769 55.137 56.100 -0.323 0.000 1.002 207 R CB 0.292 30.310 30.300 -0.470 0.000 1.174 207 R HN 0.242 nan 8.270 nan 0.000 0.488 208 N N 0.158 118.914 118.700 0.093 0.000 2.444 208 N HA 0.240 4.980 4.740 0.000 0.000 0.255 208 N C -0.362 175.234 175.510 0.144 0.000 1.255 208 N CA -0.110 53.010 53.050 0.116 0.000 0.933 208 N CB 0.520 39.048 38.487 0.069 0.000 1.143 208 N HN 0.224 nan 8.380 nan 0.000 0.453 209 L N 0.534 121.706 121.223 -0.085 0.000 2.325 209 L HA 0.225 4.565 4.340 0.000 0.000 0.279 209 L C 0.200 176.803 176.870 -0.444 0.000 1.054 209 L CA -0.620 54.071 54.840 -0.247 0.000 0.804 209 L CB 0.975 42.687 42.059 -0.578 0.000 1.200 209 L HN 0.502 nan 8.230 nan 0.000 0.436 210 D N 1.570 121.863 120.400 -0.179 0.000 2.688 210 D HA 0.015 4.655 4.640 0.000 0.000 0.228 210 D C 0.862 177.030 176.300 -0.220 0.000 1.116 210 D CA 0.026 53.851 54.000 -0.291 0.000 1.023 210 D CB 0.129 40.559 40.800 -0.616 0.000 1.100 210 D HN 0.272 nan 8.370 nan 0.000 0.487 211 Y N 1.201 121.432 120.300 -0.116 0.000 2.193 211 Y HA -0.249 4.301 4.550 0.000 0.000 0.285 211 Y C 2.449 178.124 175.900 -0.376 0.000 1.166 211 Y CA 1.189 59.180 58.100 -0.181 0.000 1.181 211 Y CB -0.818 37.538 38.460 -0.174 0.000 0.976 211 Y HN 0.389 nan 8.280 nan 0.000 0.520 212 A N 0.214 122.722 122.820 -0.520 0.000 1.873 212 A HA -0.289 4.031 4.320 0.000 0.000 0.218 212 A C 2.343 179.867 177.584 -0.100 0.000 1.193 212 A CA 2.285 54.052 52.037 -0.450 0.000 0.629 212 A CB -0.789 18.037 19.000 -0.290 0.000 0.826 212 A HN 0.429 nan 8.150 nan 0.000 0.447 213 R N -0.558 119.874 120.500 -0.114 0.000 2.075 213 R HA 0.027 4.367 4.340 0.000 0.000 0.232 213 R C 2.039 178.359 176.300 0.033 0.000 1.126 213 R CA 1.235 57.303 56.100 -0.053 0.000 0.963 213 R CB -0.444 29.767 30.300 -0.148 0.000 0.858 213 R HN 0.514 nan 8.270 nan 0.000 0.435 214 L N 0.305 121.572 121.223 0.072 0.000 2.042 214 L HA -0.204 4.136 4.340 0.000 0.000 0.210 214 L C 2.782 179.706 176.870 0.090 0.000 1.076 214 L CA 1.189 56.086 54.840 0.094 0.000 0.749 214 L CB -0.455 41.677 42.059 0.122 0.000 0.893 214 L HN 0.194 nan 8.230 nan 0.000 0.432 215 R N 0.487 121.048 120.500 0.102 0.000 2.091 215 R HA -0.185 4.155 4.340 0.000 0.000 0.238 215 R C 2.245 178.606 176.300 0.101 0.000 1.136 215 R CA 1.422 57.592 56.100 0.116 0.000 0.959 215 R CB -0.449 29.956 30.300 0.175 0.000 0.856 215 R HN 0.282 nan 8.270 nan 0.000 0.437 216 K N 0.961 121.411 120.400 0.083 0.000 2.009 216 K HA -0.136 4.184 4.320 0.000 0.000 0.210 216 K C 2.175 178.810 176.600 0.058 0.000 1.049 216 K CA 1.612 57.938 56.287 0.066 0.000 0.929 216 K CB -0.417 32.110 32.500 0.046 0.000 0.714 216 K HN 0.195 nan 8.250 nan 0.000 0.440 217 I N 1.288 121.889 120.570 0.051 0.000 2.208 217 I HA -0.288 3.882 4.170 0.000 0.000 0.245 217 I C 2.643 178.793 176.117 0.056 0.000 1.097 217 I CA 1.257 62.581 61.300 0.040 0.000 1.363 217 I CB -0.530 37.481 38.000 0.019 0.000 1.051 217 I HN 0.222 nan 8.210 nan 0.000 0.413 218 A N 0.891 123.759 122.820 0.080 0.000 1.865 218 A HA -0.248 4.072 4.320 0.000 0.000 0.217 218 A C 2.020 179.662 177.584 0.096 0.000 1.191 218 A CA 2.173 54.275 52.037 0.108 0.000 0.623 218 A CB -0.683 18.416 19.000 0.164 0.000 0.826 218 A HN 0.376 nan 8.150 nan 0.000 0.444 219 D N -0.181 120.281 120.400 0.103 0.000 2.178 219 D HA -0.115 4.525 4.640 0.000 0.000 0.202 219 D C 1.272 177.600 176.300 0.046 0.000 0.974 219 D CA 1.401 55.449 54.000 0.080 0.000 0.841 219 D CB -0.465 40.389 40.800 0.089 0.000 0.953 219 D HN 0.395 nan 8.370 nan 0.000 0.478 220 D N 0.574 121.002 120.400 0.046 0.000 2.123 220 D HA -0.093 4.547 4.640 0.000 0.000 0.196 220 D C 1.233 177.554 176.300 0.035 0.000 0.992 220 D CA 0.849 54.870 54.000 0.035 0.000 0.833 220 D CB -0.114 40.705 40.800 0.032 0.000 0.954 220 D HN 0.168 nan 8.370 nan 0.000 0.455 221 N N -0.460 118.264 118.700 0.040 0.000 2.235 221 N HA 0.135 4.875 4.740 0.000 0.000 0.209 221 N C 0.614 176.141 175.510 0.027 0.000 1.122 221 N CA 0.498 53.578 53.050 0.049 0.000 0.845 221 N CB 1.175 39.696 38.487 0.057 0.000 1.004 221 N HN 0.108 nan 8.380 nan 0.000 0.499 222 G N 1.130 109.933 108.800 0.005 0.000 2.338 222 G HA2 -0.207 3.753 3.960 0.000 0.000 0.296 222 G HA3 -0.207 3.753 3.960 0.000 0.000 0.296 222 G C 0.054 174.895 174.900 -0.099 0.000 1.040 222 G CA 0.584 45.656 45.100 -0.047 0.000 1.004 222 G HN 0.562 nan 8.290 nan 0.000 0.509 223 A N -0.647 122.143 122.820 -0.049 0.000 2.346 223 A HA 0.871 5.191 4.320 0.000 0.000 0.313 223 A C -0.382 177.191 177.584 -0.019 0.000 1.140 223 A CA -0.921 51.082 52.037 -0.057 0.000 0.826 223 A CB 1.045 20.076 19.000 0.051 0.000 1.332 223 A HN 0.529 nan 8.150 nan 0.000 0.457 224 Y N -0.170 120.185 120.300 0.092 0.000 2.309 224 Y HA 0.466 5.016 4.550 0.000 0.000 0.327 224 Y C 0.378 176.442 175.900 0.273 0.000 1.172 224 Y CA 0.116 58.318 58.100 0.170 0.000 1.280 224 Y CB 1.102 39.605 38.460 0.073 0.000 1.234 224 Y HN 0.645 nan 8.280 nan 0.000 0.512 231 H N 0.709 119.794 119.070 0.025 0.000 2.524 231 H HA 0.174 4.730 4.556 0.000 0.000 0.282 231 H C 1.462 176.742 175.328 -0.079 0.000 1.016 231 H CA 1.913 57.984 56.048 0.038 0.000 1.270 231 H CB 0.117 29.999 29.762 0.200 0.000 1.394 231 H HN 0.626 nan 8.280 nan 0.000 0.568 232 I N -1.969 118.658 120.570 0.094 0.000 3.947 232 I HA 0.235 4.405 4.170 0.000 0.000 0.327 232 I C 1.482 177.653 176.117 0.090 0.000 1.519 232 I CA 0.058 61.383 61.300 0.042 0.000 1.122 232 I CB 0.525 38.604 38.000 0.132 0.000 1.146 232 I HN 0.015 nan 8.210 nan 0.000 0.442 233 S N 1.490 117.250 115.700 0.100 0.000 2.374 233 S HA -0.138 4.332 4.470 0.000 0.000 0.227 233 S C 1.958 176.723 174.600 0.275 0.000 1.037 233 S CA 1.582 59.910 58.200 0.213 0.000 1.024 233 S CB -1.265 62.044 63.200 0.181 0.000 0.861 233 S HN 0.589 nan 8.310 nan 0.000 0.456 234 G N 2.072 110.987 108.800 0.192 0.000 2.394 234 G HA2 0.028 3.989 3.960 0.000 0.000 0.214 234 G HA3 0.028 3.989 3.960 0.000 0.000 0.214 234 G C 1.486 176.483 174.900 0.161 0.000 1.176 234 G CA 0.788 46.053 45.100 0.276 0.000 0.786 234 G HN 0.501 nan 8.290 nan 0.000 0.533 235 L N 0.419 121.663 121.223 0.035 0.000 2.079 235 L HA -0.114 4.226 4.340 0.000 0.000 0.210 235 L C 2.928 179.835 176.870 0.061 0.000 1.081 235 L CA 0.523 55.359 54.840 -0.007 0.000 0.752 235 L CB -0.668 41.380 42.059 -0.019 0.000 0.896 235 L HN 0.089 nan 8.230 nan 0.000 0.433 236 V N 0.160 120.154 119.914 0.133 0.000 2.323 236 V HA -0.223 3.898 4.120 0.000 0.000 0.244 236 V C 2.814 178.981 176.094 0.121 0.000 1.041 236 V CA 1.731 64.137 62.300 0.176 0.000 1.025 236 V CB -0.835 31.164 31.823 0.293 0.000 0.656 236 V HN 0.459 nan 8.190 nan 0.000 0.451 237 A N 0.135 122.992 122.820 0.062 0.000 1.940 237 A HA -0.137 4.183 4.320 0.000 0.000 0.219 237 A C 2.301 179.875 177.584 -0.017 0.000 1.176 237 A CA 2.088 53.970 52.037 -0.258 0.000 0.631 237 A CB -0.700 18.071 19.000 -0.382 0.000 0.814 237 A HN 0.599 nan 8.150 nan 0.000 0.446 238 A N -2.130 120.763 122.820 0.122 0.000 2.168 238 A HA 0.364 4.684 4.320 0.000 0.000 0.215 238 A C 2.045 179.646 177.584 0.028 0.000 1.152 238 A CA 1.366 53.469 52.037 0.111 0.000 0.716 238 A CB -0.906 18.093 19.000 -0.001 0.000 0.794 238 A HN 1.913 nan 8.150 nan 0.000 0.465 239 G N -1.429 107.379 108.800 0.012 0.000 2.179 239 G HA2 -0.317 3.643 3.960 0.000 0.000 0.260 239 G HA3 -0.317 3.643 3.960 0.000 0.000 0.260 239 G C 1.285 176.181 174.900 -0.007 0.000 0.977 239 G CA 0.910 46.004 45.100 -0.010 0.000 0.641 239 G HN 1.567 nan 8.290 nan 0.000 0.533 240 V N -1.005 118.902 119.914 -0.012 0.000 2.913 240 V HA 0.393 4.513 4.120 0.000 0.000 0.260 240 V C 1.304 177.401 176.094 0.004 0.000 1.098 240 V CA 1.712 63.999 62.300 -0.021 0.000 1.121 240 V CB -0.578 31.211 31.823 -0.057 0.000 0.714 240 V HN 1.781 nan 8.190 nan 0.000 0.487 241 V N -5.045 114.888 119.914 0.032 0.000 3.130 241 V HA 0.745 4.865 4.120 0.000 0.000 0.310 241 V C -3.012 173.136 176.094 0.091 0.000 1.158 241 V CA -2.715 59.622 62.300 0.062 0.000 1.029 241 V CB 1.040 32.913 31.823 0.084 0.000 1.057 241 V HN 0.125 nan 8.190 nan 0.000 0.436 242 P HA 0.190 nan 4.420 nan 0.000 0.264 242 P C -0.260 177.158 177.300 0.196 0.000 1.193 242 P CA 0.576 63.768 63.100 0.153 0.000 0.763 242 P CB 0.511 32.315 31.700 0.174 0.000 0.810 243 S N 4.509 120.302 115.700 0.155 0.000 2.513 243 S HA 0.270 4.740 4.470 0.000 0.000 0.276 243 S C -1.189 173.400 174.600 -0.018 0.000 1.254 243 S CA -1.503 56.772 58.200 0.125 0.000 1.053 243 S CB 0.228 63.523 63.200 0.157 0.000 0.958 243 S HN 0.313 nan 8.310 nan 0.000 0.491 244 P HA 0.012 nan 4.420 nan 0.000 0.229 244 P C 0.889 177.847 177.300 -0.570 0.000 1.160 244 P CA 0.634 63.152 63.100 -0.971 0.000 0.777 244 P CB -0.087 30.893 31.700 -1.199 0.000 0.814 245 F N 1.209 120.960 119.950 -0.332 0.000 2.583 245 F HA -0.062 4.465 4.527 0.000 0.000 0.297 245 F C 2.194 177.973 175.800 -0.036 0.000 1.131 245 F CA 1.088 58.906 58.000 -0.304 0.000 1.467 245 F CB -0.670 37.982 39.000 -0.581 0.000 1.097 245 F HN 0.014 nan 8.300 nan 0.000 0.586 246 E N -1.459 118.808 120.200 0.110 0.000 2.230 246 E HA -0.102 4.248 4.350 0.000 0.000 0.192 246 E C 1.043 177.543 176.600 -0.167 0.000 0.987 246 E CA 0.914 57.333 56.400 0.031 0.000 0.841 246 E CB -0.008 29.717 29.700 0.042 0.000 0.783 246 E HN 0.550 nan 8.360 nan 0.000 0.481 247 H N -2.073 116.999 119.070 0.003 0.000 3.255 247 H HA 0.216 4.772 4.556 0.000 0.000 0.256 247 H C 0.182 175.452 175.328 -0.096 0.000 1.049 247 H CA -0.379 55.663 56.048 -0.010 0.000 1.202 247 H CB 0.457 30.251 29.762 0.053 0.000 1.497 247 H HN -0.008 nan 8.280 nan 0.000 0.503 248 C N 0.834 120.132 119.300 -0.004 0.000 2.459 248 C HA 0.150 4.610 4.460 0.000 0.000 0.374 248 C C 1.535 176.536 174.990 0.018 0.000 1.241 248 C CA -0.200 58.786 59.018 -0.053 0.000 2.352 248 C CB 0.842 28.511 27.740 -0.118 0.000 2.490 248 C HN 0.648 nan 8.230 nan 0.000 0.583 249 H N -0.364 118.793 119.070 0.145 0.000 2.465 249 H HA 0.234 4.790 4.556 0.000 0.000 0.289 249 H C 0.168 175.539 175.328 0.071 0.000 1.022 249 H CA 0.727 56.814 56.048 0.065 0.000 1.340 249 H CB 0.254 30.134 29.762 0.197 0.000 1.437 249 H HN 0.348 nan 8.280 nan 0.000 0.539 250 V N 0.911 120.966 119.914 0.235 0.000 2.841 250 V HA 0.337 4.458 4.120 0.000 0.000 0.310 250 V C -1.038 175.106 176.094 0.083 0.000 1.090 250 V CA -0.897 61.525 62.300 0.204 0.000 0.930 250 V CB 3.002 34.880 31.823 0.092 0.000 1.014 250 V HN -0.139 nan 8.190 nan 0.000 0.425 251 V N 2.964 122.918 119.914 0.067 0.000 2.569 251 V HA 0.608 4.728 4.120 0.000 0.000 0.301 251 V C 0.047 176.168 176.094 0.044 0.000 1.044 251 V CA -0.388 61.826 62.300 -0.144 0.000 0.874 251 V CB 2.261 33.648 31.823 -0.727 0.000 1.002 251 V HN 1.060 nan 8.190 nan 0.000 0.424 252 T N 0.742 115.299 114.554 0.006 0.000 2.952 252 T HA 0.877 5.227 4.350 0.000 0.000 0.286 252 T C -0.288 174.430 174.700 0.031 0.000 1.024 252 T CA -0.693 61.426 62.100 0.033 0.000 1.029 252 T CB 2.226 71.090 68.868 -0.006 0.000 1.094 252 T HN 0.780 nan 8.240 nan 0.000 0.515 253 T N 0.335 114.911 114.554 0.036 0.000 2.831 253 T HA 0.550 4.900 4.350 0.000 0.000 0.333 253 T C -0.883 173.824 174.700 0.010 0.000 1.684 253 T CA -0.377 61.740 62.100 0.029 0.000 1.049 253 T CB 1.218 70.127 68.868 0.069 0.000 1.518 253 T HN 1.209 nan 8.240 nan 0.000 0.491 254 T N 0.047 114.574 114.554 -0.045 0.000 2.934 254 T HA 0.513 4.863 4.350 0.000 0.000 0.283 254 T C 1.353 176.027 174.700 -0.042 0.000 1.005 254 T CA 0.126 62.170 62.100 -0.093 0.000 1.041 254 T CB 1.177 69.779 68.868 -0.444 0.000 1.042 254 T HN 0.803 nan 8.240 nan 0.000 0.505 255 T N -2.468 112.141 114.554 0.091 0.000 3.069 255 T HA 0.127 4.477 4.350 0.000 0.000 0.252 255 T C 0.894 175.687 174.700 0.155 0.000 1.053 255 T CA -0.240 61.934 62.100 0.123 0.000 0.964 255 T CB -0.462 68.482 68.868 0.126 0.000 1.005 255 T HN 0.856 nan 8.240 nan 0.000 0.532 256 H N 0.977 120.060 119.070 0.022 0.000 2.683 256 H HA 0.652 5.208 4.556 0.000 0.000 0.276 256 H C 0.601 175.926 175.328 -0.004 0.000 1.564 256 H CA -0.662 55.392 56.048 0.010 0.000 1.590 256 H CB 0.068 29.828 29.762 -0.004 0.000 1.692 256 H HN 0.114 nan 8.280 nan 0.000 0.871 257 K N -1.732 118.684 120.400 0.027 0.000 1.968 257 K HA -0.225 4.095 4.320 0.000 0.000 0.393 257 K C 1.306 177.890 176.600 -0.026 0.000 1.775 257 K CA 1.363 57.593 56.287 -0.095 0.000 0.654 257 K CB -1.685 30.645 32.500 -0.283 0.000 1.066 257 K HN 0.878 nan 8.250 nan 0.000 0.701 258 T N -0.226 114.275 114.554 -0.088 0.000 3.093 258 T HA -0.098 4.253 4.350 0.000 0.000 0.270 258 T C 1.324 176.132 174.700 0.180 0.000 1.170 258 T CA 1.635 63.732 62.100 -0.005 0.000 1.072 258 T CB -0.024 68.744 68.868 -0.166 0.000 0.863 258 T HN 0.322 nan 8.240 nan 0.000 0.562 259 L N 0.329 121.650 121.223 0.164 0.000 2.590 259 L HA 0.516 4.856 4.340 0.000 0.000 0.227 259 L C 1.356 178.349 176.870 0.206 0.000 1.099 259 L CA 0.270 55.252 54.840 0.237 0.000 0.872 259 L CB -0.761 41.392 42.059 0.156 0.000 1.088 259 L HN 0.287 nan 8.230 nan 0.000 0.479 260 R N -0.433 120.171 120.500 0.173 0.000 3.516 260 R HA -0.178 4.162 4.340 0.000 0.000 0.271 260 R C 0.529 176.881 176.300 0.086 0.000 1.098 260 R CA 0.535 56.712 56.100 0.129 0.000 0.732 260 R CB -1.589 28.797 30.300 0.144 0.000 1.152 260 R HN 0.570 nan 8.270 nan 0.000 0.455 261 G N -0.850 108.006 108.800 0.093 0.000 2.971 261 G HA2 0.534 4.494 3.960 0.000 0.000 0.235 261 G HA3 0.534 4.494 3.960 0.000 0.000 0.235 261 G C 0.201 175.146 174.900 0.075 0.000 1.351 261 G CA -0.198 44.941 45.100 0.066 0.000 1.039 261 G HN 0.444 nan 8.290 nan 0.000 0.563 262 C N -1.710 117.618 119.300 0.047 0.000 2.347 262 C HA 0.747 5.207 4.460 0.000 0.000 0.366 262 C C 0.696 175.688 174.990 0.002 0.000 1.241 262 C CA -1.284 57.741 59.018 0.012 0.000 2.360 262 C CB 0.273 28.010 27.740 -0.005 0.000 2.290 262 C HN 0.655 nan 8.230 nan 0.000 0.587 263 R N 1.316 121.741 120.500 -0.126 0.000 2.446 263 R HA 0.497 4.837 4.340 0.000 0.000 0.314 263 R C 0.288 176.575 176.300 -0.021 0.000 1.003 263 R CA 1.133 57.082 56.100 -0.252 0.000 1.018 263 R CB -0.048 30.030 30.300 -0.370 0.000 0.945 263 R HN 1.073 nan 8.270 nan 0.000 0.419 264 A N 1.660 124.556 122.820 0.126 0.000 2.410 264 A HA 0.729 5.049 4.320 0.000 0.000 0.300 264 A C -1.106 176.557 177.584 0.131 0.000 1.077 264 A CA -0.279 51.820 52.037 0.104 0.000 0.610 264 A CB 0.918 19.945 19.000 0.045 0.000 1.371 264 A HN 0.705 nan 8.150 nan 0.000 0.510 268 F N 6.466 126.444 119.950 0.046 0.000 2.394 268 F HA 0.603 5.130 4.527 0.000 0.000 0.340 268 F C -0.039 175.906 175.800 0.243 0.000 1.105 268 F CA -0.264 57.770 58.000 0.057 0.000 1.124 268 F CB 1.096 40.198 39.000 0.171 0.000 1.145 268 F HN 0.300 nan 8.300 nan 0.000 0.505 269 Y N 0.197 120.826 120.300 0.549 0.000 2.534 269 Y HA 0.644 5.194 4.550 0.000 0.000 0.345 269 Y C -0.641 175.223 175.900 -0.059 0.000 1.031 269 Y CA -2.028 56.221 58.100 0.249 0.000 1.022 269 Y CB 0.861 39.343 38.460 0.037 0.000 1.292 269 Y HN 0.390 nan 8.280 nan 0.000 0.459 270 R N 2.750 123.004 120.500 -0.411 0.000 2.594 270 R HA 0.415 4.755 4.340 0.000 0.000 0.272 270 R C -0.749 175.273 176.300 -0.462 0.000 1.074 270 R CA -0.539 54.974 56.100 -0.978 0.000 1.105 270 R CB 0.942 30.437 30.300 -1.341 0.000 1.008 270 R HN 0.971 nan 8.270 nan 0.000 0.472 271 K N -0.039 120.163 120.400 -0.330 0.000 2.523 271 K HA 0.648 4.968 4.320 0.000 0.000 0.257 271 K C -0.336 176.333 176.600 0.114 0.000 0.932 271 K CA -0.643 55.664 56.287 0.035 0.000 0.812 271 K CB 2.352 34.931 32.500 0.132 0.000 1.326 271 K HN 0.736 nan 8.250 nan 0.000 0.433 272 G N 0.533 109.500 108.800 0.279 0.000 2.250 272 G HA2 0.014 3.974 3.960 0.000 0.000 0.196 272 G HA3 0.014 3.974 3.960 0.000 0.000 0.196 272 G C -1.588 173.334 174.900 0.037 0.000 1.308 272 G CA -0.416 44.803 45.100 0.198 0.000 1.207 272 G HN 0.543 nan 8.290 nan 0.000 0.505 273 V N 1.381 121.166 119.914 -0.216 0.000 2.472 273 V HA 0.805 4.925 4.120 0.000 0.000 0.290 273 V C 0.416 176.298 176.094 -0.353 0.000 1.037 273 V CA 0.060 62.042 62.300 -0.528 0.000 0.908 273 V CB 1.317 32.764 31.823 -0.628 0.000 0.985 273 V HN 1.141 nan 8.190 nan 0.000 0.454 274 R N 2.252 122.437 120.500 -0.525 0.000 2.621 274 R HA 0.737 5.077 4.340 0.000 0.000 0.284 274 R C -0.628 175.485 176.300 -0.310 0.000 0.998 274 R CA -0.351 55.472 56.100 -0.462 0.000 0.895 274 R CB 1.766 31.468 30.300 -0.996 0.000 1.195 274 R HN 0.669 nan 8.270 nan 0.000 0.450 275 S N 1.889 117.482 115.700 -0.178 0.000 3.817 275 S HA -0.100 4.370 4.470 0.000 0.000 0.690 275 S C 0.779 175.314 174.600 -0.108 0.000 0.542 275 S CA 0.288 58.415 58.200 -0.122 0.000 1.437 275 S CB -0.714 62.409 63.200 -0.129 0.000 0.843 275 S HN 0.589 nan 8.310 nan 0.000 0.992 276 V N 2.895 122.761 119.914 -0.080 0.000 2.278 276 V HA -0.195 3.925 4.120 0.000 0.000 0.251 276 V C 1.314 177.376 176.094 -0.053 0.000 1.062 276 V CA 2.292 64.553 62.300 -0.066 0.000 1.038 276 V CB -0.870 30.927 31.823 -0.042 0.000 0.646 276 V HN 1.103 nan 8.190 nan 0.000 0.447 277 D N -2.028 118.345 120.400 -0.044 0.000 2.922 277 D HA -0.091 4.549 4.640 0.000 0.000 0.252 277 D C -2.316 173.970 176.300 -0.023 0.000 1.070 277 D CA 0.237 54.217 54.000 -0.033 0.000 0.813 277 D CB -0.667 40.114 40.800 -0.033 0.000 1.046 277 D HN 0.288 nan 8.370 nan 0.000 0.429 278 P HA -0.098 nan 4.420 nan 0.000 0.296 278 P C 0.489 177.783 177.300 -0.011 0.000 1.447 278 P CA 0.654 63.745 63.100 -0.014 0.000 0.750 278 P CB 0.227 31.920 31.700 -0.012 0.000 1.451 279 K N -1.189 119.203 120.400 -0.012 0.000 2.079 279 K HA 0.179 4.499 4.320 0.000 0.000 0.214 279 K C 0.998 177.593 176.600 -0.008 0.000 1.024 279 K CA 1.205 57.486 56.287 -0.010 0.000 0.948 279 K CB -0.757 31.736 32.500 -0.011 0.000 0.830 279 K HN -0.020 nan 8.250 nan 0.000 0.452 280 T N -1.168 113.381 114.554 -0.007 0.000 2.858 280 T HA 0.463 4.813 4.350 0.000 0.000 0.285 280 T C 0.015 174.713 174.700 -0.004 0.000 1.052 280 T CA -0.663 61.434 62.100 -0.004 0.000 1.009 280 T CB 1.548 70.415 68.868 -0.003 0.000 1.241 280 T HN 0.282 nan 8.240 nan 0.000 0.542 281 G N 1.752 110.551 108.800 -0.001 0.000 2.843 281 G HA2 0.336 4.296 3.960 0.000 0.000 0.275 281 G HA3 0.336 4.296 3.960 0.000 0.000 0.275 281 G C -0.376 174.528 174.900 0.007 0.000 0.709 281 G CA 0.106 45.208 45.100 0.002 0.000 2.089 281 G HN 0.404 nan 8.290 nan 0.000 0.571 282 K N 1.390 121.792 120.400 0.004 0.000 2.443 282 K HA 0.325 4.645 4.320 0.000 0.000 0.252 282 K C -0.302 176.302 176.600 0.007 0.000 0.933 282 K CA -0.622 55.672 56.287 0.012 0.000 0.792 282 K CB 2.654 35.158 32.500 0.007 0.000 1.185 282 K HN 0.361 nan 8.250 nan 0.000 0.425 283 E N 0.626 120.848 120.200 0.037 0.000 2.267 283 E HA 0.426 4.776 4.350 0.000 0.000 0.258 283 E C -0.727 175.893 176.600 0.033 0.000 1.074 283 E CA -0.709 55.699 56.400 0.013 0.000 0.915 283 E CB 1.650 31.391 29.700 0.068 0.000 1.186 283 E HN 0.335 nan 8.360 nan 0.000 0.439 284 T N 1.023 115.539 114.554 -0.064 0.000 3.109 284 T HA 0.342 4.692 4.350 0.000 0.000 0.311 284 T C -1.504 173.104 174.700 -0.152 0.000 1.011 284 T CA -0.652 61.427 62.100 -0.036 0.000 1.026 284 T CB 0.252 69.056 68.868 -0.107 0.000 1.047 284 T HN 0.238 nan 8.240 nan 0.000 0.448 285 Y N 0.826 121.047 120.300 -0.131 0.000 2.568 285 Y HA 0.613 5.163 4.550 0.000 0.000 0.327 285 Y C -0.164 175.635 175.900 -0.169 0.000 1.163 285 Y CA -1.284 56.736 58.100 -0.132 0.000 1.219 285 Y CB 0.828 39.264 38.460 -0.040 0.000 1.308 285 Y HN 0.531 nan 8.280 nan 0.000 0.503 286 Y N 0.938 121.328 120.300 0.150 0.000 2.313 286 Y HA 0.186 4.736 4.550 0.000 0.000 0.332 286 Y C 0.891 176.833 175.900 0.068 0.000 1.071 286 Y CA -0.757 57.390 58.100 0.079 0.000 1.169 286 Y CB 0.927 39.410 38.460 0.038 0.000 1.192 286 Y HN 0.596 nan 8.280 nan 0.000 0.487 287 E N 1.683 122.001 120.200 0.196 0.000 2.603 287 E HA 0.141 4.492 4.350 0.000 0.000 0.211 287 E C 0.756 177.341 176.600 -0.025 0.000 0.995 287 E CA 0.183 56.625 56.400 0.069 0.000 0.990 287 E CB 0.008 29.735 29.700 0.046 0.000 1.036 287 E HN 0.662 nan 8.360 nan 0.000 0.475 288 L N 1.520 122.725 121.223 -0.030 0.000 1.990 288 L HA -0.251 4.089 4.340 0.000 0.000 0.213 288 L C 2.782 179.359 176.870 -0.488 0.000 1.072 288 L CA 2.250 56.958 54.840 -0.220 0.000 0.755 288 L CB -0.667 41.284 42.059 -0.181 0.000 0.889 288 L HN 0.279 nan 8.230 nan 0.000 0.432 289 E N -0.047 119.802 120.200 -0.585 0.000 2.065 289 E HA -0.325 4.025 4.350 0.000 0.000 0.201 289 E C 2.321 178.635 176.600 -0.476 0.000 1.016 289 E CA 1.952 57.845 56.400 -0.846 0.000 0.818 289 E CB -0.119 29.429 29.700 -0.253 0.000 0.749 289 E HN 0.362 nan 8.360 nan 0.000 0.453 290 S N -0.227 115.318 115.700 -0.259 0.000 2.353 290 S HA -0.161 4.309 4.470 0.000 0.000 0.222 290 S C 2.066 176.565 174.600 -0.169 0.000 1.035 290 S CA 1.517 59.612 58.200 -0.175 0.000 1.025 290 S CB -0.382 62.757 63.200 -0.102 0.000 0.902 290 S HN 0.365 nan 8.310 nan 0.000 0.440 291 L N 0.877 122.002 121.223 -0.163 0.000 2.017 291 L HA -0.069 4.271 4.340 0.000 0.000 0.208 291 L C 2.517 179.298 176.870 -0.147 0.000 1.073 291 L CA 1.406 56.170 54.840 -0.128 0.000 0.745 291 L CB -0.629 41.364 42.059 -0.109 0.000 0.894 291 L HN 0.364 nan 8.230 nan 0.000 0.432 292 I N -0.183 120.250 120.570 -0.228 0.000 2.142 292 I HA -0.283 3.887 4.170 0.000 0.000 0.240 292 I C 2.314 178.360 176.117 -0.120 0.000 1.078 292 I CA 1.194 62.380 61.300 -0.191 0.000 1.343 292 I CB -0.586 37.256 38.000 -0.264 0.000 1.046 292 I HN 0.329 nan 8.210 nan 0.000 0.405 293 N N 0.862 119.448 118.700 -0.189 0.000 2.137 293 N HA -0.158 4.582 4.740 0.000 0.000 0.190 293 N C 1.994 177.523 175.510 0.032 0.000 1.017 293 N CA 1.727 54.709 53.050 -0.113 0.000 0.859 293 N CB -0.295 37.952 38.487 -0.400 0.000 1.002 293 N HN 0.284 nan 8.380 nan 0.000 0.428 294 S N 0.524 116.207 115.700 -0.028 0.000 2.387 294 S HA 0.037 4.508 4.470 0.000 0.000 0.226 294 S C 2.074 176.686 174.600 0.020 0.000 1.026 294 S CA 0.837 59.050 58.200 0.022 0.000 0.972 294 S CB -0.130 63.056 63.200 -0.024 0.000 0.814 294 S HN 0.490 nan 8.310 nan 0.000 0.477 295 A N 1.196 124.016 122.820 0.001 0.000 1.969 295 A HA 0.012 4.332 4.320 0.000 0.000 0.218 295 A C 2.290 179.896 177.584 0.037 0.000 1.169 295 A CA 1.119 53.158 52.037 0.004 0.000 0.635 295 A CB -0.755 18.237 19.000 -0.013 0.000 0.810 295 A HN 0.329 nan 8.150 nan 0.000 0.445 296 V N -2.175 117.786 119.914 0.078 0.000 2.261 296 V HA -0.012 4.108 4.120 0.000 0.000 0.246 296 V C 0.903 177.094 176.094 0.162 0.000 1.047 296 V CA 1.883 64.242 62.300 0.099 0.000 1.015 296 V CB -0.530 31.378 31.823 0.141 0.000 0.642 296 V HN 0.552 nan 8.190 nan 0.000 0.446 297 F N 0.394 120.394 119.950 0.083 0.000 2.615 297 F HA 0.517 5.044 4.527 0.000 0.000 0.312 297 F C -2.341 173.530 175.800 0.118 0.000 1.119 297 F CA -1.876 56.157 58.000 0.055 0.000 0.979 297 F CB 2.064 41.048 39.000 -0.027 0.000 1.266 297 F HN -0.142 nan 8.300 nan 0.000 0.444 298 P HA 0.099 nan 4.420 nan 0.000 0.245 298 P C 1.114 178.056 177.300 -0.597 0.000 1.212 298 P CA 0.994 63.117 63.100 -1.628 0.000 0.774 298 P CB 0.129 31.141 31.700 -1.147 0.000 0.999 299 G N 1.489 110.112 108.800 -0.294 0.000 2.628 299 G HA2 -0.230 3.731 3.960 0.000 0.000 0.217 299 G HA3 -0.230 3.731 3.960 0.000 0.000 0.217 299 G C 1.357 176.217 174.900 -0.068 0.000 1.240 299 G CA 0.973 45.997 45.100 -0.127 0.000 0.792 299 G HN 0.300 nan 8.290 nan 0.000 0.593 300 L N -0.975 120.242 121.223 -0.010 0.000 2.577 300 L HA 0.317 4.657 4.340 0.000 0.000 0.225 300 L C 1.455 178.364 176.870 0.064 0.000 1.053 300 L CA 0.055 54.916 54.840 0.035 0.000 0.866 300 L CB 0.216 42.324 42.059 0.081 0.000 1.132 300 L HN 0.179 nan 8.230 nan 0.000 0.486 301 Q N -0.822 119.032 119.800 0.089 0.000 2.195 301 Q HA 0.442 4.782 4.340 0.000 0.000 0.250 301 Q C 0.261 176.469 176.000 0.346 0.000 0.988 301 Q CA -0.102 55.790 55.803 0.148 0.000 0.911 301 Q CB 1.930 30.575 28.738 -0.156 0.000 1.258 301 Q HN 0.143 nan 8.270 nan 0.000 0.475 302 G N -0.192 108.827 108.800 0.364 0.000 3.372 302 G HA2 0.402 4.362 3.960 0.000 0.000 0.178 302 G HA3 0.402 4.362 3.960 0.000 0.000 0.178 302 G C -0.233 174.812 174.900 0.242 0.000 1.817 302 G CA -0.087 45.245 45.100 0.387 0.000 0.996 302 G HN 0.586 nan 8.290 nan 0.000 0.559 303 G N 1.255 110.185 108.800 0.217 0.000 2.356 303 G HA2 0.561 4.521 3.960 0.000 0.000 0.298 303 G HA3 0.561 4.521 3.960 0.000 0.000 0.298 303 G C -2.207 172.689 174.900 -0.008 0.000 1.145 303 G CA -0.739 44.350 45.100 -0.019 0.000 0.850 303 G HN 0.400 nan 8.290 nan 0.000 0.487 304 P HA -0.025 nan 4.420 nan 0.000 0.268 304 P C -0.577 176.797 177.300 0.124 0.000 1.208 304 P CA 0.202 63.261 63.100 -0.068 0.000 0.777 304 P CB 0.675 32.268 31.700 -0.177 0.000 0.875 305 H N 1.883 120.972 119.070 0.032 0.000 2.726 305 H HA 0.159 4.715 4.556 0.000 0.000 0.244 305 H C 1.341 176.601 175.328 -0.114 0.000 1.669 305 H CA -0.589 55.444 56.048 -0.025 0.000 1.293 305 H CB -0.219 29.485 29.762 -0.096 0.000 1.640 305 H HN 0.400 nan 8.280 nan 0.000 0.553 306 N N 1.436 120.191 118.700 0.092 0.000 2.184 306 N HA -0.227 4.513 4.740 0.000 0.000 0.190 306 N C 1.852 177.392 175.510 0.050 0.000 1.011 306 N CA 1.341 54.418 53.050 0.046 0.000 0.867 306 N CB -0.151 38.360 38.487 0.041 0.000 0.993 306 N HN 0.757 nan 8.380 nan 0.000 0.433 307 H N -0.277 118.787 119.070 -0.009 0.000 2.423 307 H HA 0.164 4.720 4.556 0.000 0.000 0.297 307 H C 1.852 177.182 175.328 0.004 0.000 1.075 307 H CA 1.243 57.281 56.048 -0.017 0.000 1.342 307 H CB -0.556 29.180 29.762 -0.044 0.000 1.395 307 H HN 0.157 nan 8.280 nan 0.000 0.530 308 A N 1.941 124.443 122.820 -0.530 0.000 1.897 308 A HA 0.038 4.358 4.320 0.000 0.000 0.215 308 A C 2.737 180.252 177.584 -0.115 0.000 1.181 308 A CA 0.971 52.833 52.037 -0.291 0.000 0.620 308 A CB -0.713 18.117 19.000 -0.283 0.000 0.821 308 A HN 0.335 nan 8.150 nan 0.000 0.443 309 I N -0.062 120.452 120.570 -0.093 0.000 2.264 309 I HA -0.312 3.858 4.170 0.000 0.000 0.248 309 I C 2.971 179.072 176.117 -0.026 0.000 1.111 309 I CA 1.044 62.316 61.300 -0.046 0.000 1.382 309 I CB -0.400 37.578 38.000 -0.038 0.000 1.060 309 I HN 0.377 nan 8.210 nan 0.000 0.418 310 A N 1.115 123.925 122.820 -0.017 0.000 1.883 310 A HA -0.161 4.159 4.320 0.000 0.000 0.217 310 A C 2.470 180.049 177.584 -0.009 0.000 1.186 310 A CA 2.034 54.069 52.037 -0.003 0.000 0.624 310 A CB -1.497 17.512 19.000 0.014 0.000 0.822 310 A HN 0.455 nan 8.150 nan 0.000 0.444 311 G N -0.571 108.222 108.800 -0.012 0.000 2.440 311 G HA2 -0.162 3.798 3.960 0.000 0.000 0.218 311 G HA3 -0.162 3.798 3.960 0.000 0.000 0.218 311 G C 1.539 176.432 174.900 -0.011 0.000 1.154 311 G CA 1.333 46.426 45.100 -0.010 0.000 0.767 311 G HN 0.332 nan 8.290 nan 0.000 0.552 312 V N 1.660 121.568 119.914 -0.011 0.000 2.255 312 V HA -0.185 3.936 4.120 0.000 0.000 0.247 312 V C 3.373 179.460 176.094 -0.012 0.000 1.051 312 V CA 2.176 64.474 62.300 -0.003 0.000 1.018 312 V CB -1.026 30.797 31.823 0.000 0.000 0.641 312 V HN 0.500 nan 8.190 nan 0.000 0.445 313 A N -0.304 122.508 122.820 -0.014 0.000 1.917 313 A HA -0.214 4.106 4.320 0.000 0.000 0.219 313 A C 2.395 179.960 177.584 -0.032 0.000 1.182 313 A CA 2.395 54.420 52.037 -0.019 0.000 0.633 313 A CB -0.807 18.185 19.000 -0.013 0.000 0.819 313 A HN 0.358 nan 8.150 nan 0.000 0.448 314 V N -0.362 119.534 119.914 -0.030 0.000 2.295 314 V HA -0.253 3.867 4.120 0.000 0.000 0.246 314 V C 3.049 179.107 176.094 -0.061 0.000 1.049 314 V CA 2.056 64.332 62.300 -0.039 0.000 1.024 314 V CB -1.241 30.564 31.823 -0.029 0.000 0.648 314 V HN 0.639 nan 8.190 nan 0.000 0.447 315 A N -0.658 122.127 122.820 -0.057 0.000 1.930 315 A HA -0.116 4.204 4.320 0.000 0.000 0.217 315 A C 2.240 179.730 177.584 -0.157 0.000 1.175 315 A CA 1.513 53.496 52.037 -0.091 0.000 0.627 315 A CB -0.487 18.485 19.000 -0.046 0.000 0.815 315 A HN 0.486 nan 8.150 nan 0.000 0.443 316 L N -0.613 120.545 121.223 -0.108 0.000 2.012 316 L HA -0.234 4.106 4.340 0.000 0.000 0.210 316 L C 2.681 179.444 176.870 -0.178 0.000 1.073 316 L CA 2.084 56.846 54.840 -0.129 0.000 0.748 316 L CB -0.401 41.626 42.059 -0.053 0.000 0.891 316 L HN 0.509 nan 8.230 nan 0.000 0.431 317 K N -0.013 120.308 120.400 -0.130 0.000 2.009 317 K HA -0.260 4.060 4.320 0.000 0.000 0.210 317 K C 2.080 178.583 176.600 -0.161 0.000 1.049 317 K CA 1.751 57.965 56.287 -0.121 0.000 0.929 317 K CB -0.082 32.370 32.500 -0.079 0.000 0.714 317 K HN 0.344 nan 8.250 nan 0.000 0.440 318 Q N 0.201 119.893 119.800 -0.180 0.000 2.181 318 Q HA -0.085 4.255 4.340 0.000 0.000 0.205 318 Q C 0.906 176.654 176.000 -0.420 0.000 0.980 318 Q CA 0.879 56.562 55.803 -0.202 0.000 0.862 318 Q CB -0.193 28.451 28.738 -0.157 0.000 0.905 318 Q HN 0.381 nan 8.270 nan 0.000 0.429 322 T N 0.373 114.989 114.554 0.104 0.000 2.978 322 T HA 0.078 4.428 4.350 0.000 0.000 0.262 322 T C 1.553 176.324 174.700 0.119 0.000 1.063 322 T CA 1.496 63.655 62.100 0.098 0.000 1.140 322 T CB -0.319 68.587 68.868 0.063 0.000 0.886 322 T HN 0.737 nan 8.240 nan 0.000 0.470 323 E N 0.761 121.038 120.200 0.128 0.000 2.204 323 E HA -0.029 4.321 4.350 0.000 0.000 0.195 323 E C 1.472 178.197 176.600 0.210 0.000 0.990 323 E CA 0.660 57.142 56.400 0.136 0.000 0.821 323 E CB -0.272 29.496 29.700 0.113 0.000 0.750 323 E HN 0.458 nan 8.360 nan 0.000 0.477 324 F N 1.333 121.333 119.950 0.083 0.000 2.118 324 F HA -0.006 4.521 4.527 0.000 0.000 0.293 324 F C 2.079 177.964 175.800 0.141 0.000 1.102 324 F CA 1.284 59.365 58.000 0.134 0.000 1.247 324 F CB -0.028 39.018 39.000 0.077 0.000 1.017 324 F HN -0.200 nan 8.300 nan 0.000 0.475 325 K N 0.579 121.075 120.400 0.160 0.000 2.160 325 K HA -0.236 4.084 4.320 0.000 0.000 0.206 325 K C 2.254 178.827 176.600 -0.045 0.000 1.047 325 K CA 1.863 58.166 56.287 0.026 0.000 0.930 325 K CB -0.500 32.040 32.500 0.068 0.000 0.720 325 K HN 0.534 nan 8.250 nan 0.000 0.450 326 I N 0.039 120.614 120.570 0.009 0.000 2.406 326 I HA -0.218 3.952 4.170 0.000 0.000 0.249 326 I C 2.143 178.249 176.117 -0.019 0.000 1.122 326 I CA 0.822 62.124 61.300 0.003 0.000 1.431 326 I CB -0.195 37.832 38.000 0.045 0.000 1.087 326 I HN 0.205 nan 8.210 nan 0.000 0.424 327 Y N 1.901 122.134 120.300 -0.112 0.000 2.097 327 Y HA -0.347 4.203 4.550 0.000 0.000 0.282 327 Y C 2.509 178.295 175.900 -0.190 0.000 1.152 327 Y CA 2.224 60.245 58.100 -0.131 0.000 1.136 327 Y CB -0.859 37.504 38.460 -0.162 0.000 0.975 327 Y HN 0.212 nan 8.280 nan 0.000 0.498 328 Q N 0.477 119.851 119.800 -0.710 0.000 2.181 328 Q HA -0.151 4.189 4.340 0.000 0.000 0.205 328 Q C 2.302 178.047 176.000 -0.424 0.000 0.980 328 Q CA 1.969 57.331 55.803 -0.734 0.000 0.862 328 Q CB -0.528 27.873 28.738 -0.562 0.000 0.905 328 Q HN 0.685 nan 8.270 nan 0.000 0.429 329 L N -0.515 120.546 121.223 -0.269 0.000 2.056 329 L HA -0.216 4.124 4.340 0.000 0.000 0.207 329 L C 2.368 179.146 176.870 -0.154 0.000 1.078 329 L CA 1.295 56.038 54.840 -0.162 0.000 0.749 329 L CB -0.317 41.687 42.059 -0.093 0.000 0.901 329 L HN 0.279 nan 8.230 nan 0.000 0.433 330 Q N -0.104 119.602 119.800 -0.157 0.000 2.124 330 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 330 Q C 2.052 177.961 176.000 -0.151 0.000 0.977 330 Q CA 1.775 57.521 55.803 -0.095 0.000 0.850 330 Q CB -0.375 28.353 28.738 -0.016 0.000 0.901 330 Q HN 0.301 nan 8.270 nan 0.000 0.429 331 V N 0.527 120.262 119.914 -0.298 0.000 2.252 331 V HA -0.315 3.805 4.120 0.000 0.000 0.249 331 V C 2.368 178.335 176.094 -0.212 0.000 1.056 331 V CA 2.029 64.149 62.300 -0.300 0.000 1.022 331 V CB -0.729 30.802 31.823 -0.487 0.000 0.641 331 V HN 0.386 nan 8.190 nan 0.000 0.445 332 L N -0.235 120.878 121.223 -0.184 0.000 1.994 332 L HA -0.192 4.148 4.340 0.000 0.000 0.208 332 L C 2.807 179.598 176.870 -0.130 0.000 1.071 332 L CA 1.749 56.513 54.840 -0.127 0.000 0.745 332 L CB -0.916 41.084 42.059 -0.099 0.000 0.892 332 L HN 0.385 nan 8.230 nan 0.000 0.431 333 A N 0.362 123.114 122.820 -0.115 0.000 1.873 333 A HA -0.277 4.043 4.320 0.000 0.000 0.218 333 A C 2.015 179.522 177.584 -0.129 0.000 1.193 333 A CA 2.282 54.265 52.037 -0.090 0.000 0.629 333 A CB -0.791 18.177 19.000 -0.053 0.000 0.826 333 A HN 0.481 nan 8.150 nan 0.000 0.447 334 N N -0.448 118.140 118.700 -0.186 0.000 2.137 334 N HA -0.175 4.565 4.740 0.000 0.000 0.190 334 N C 1.766 176.954 175.510 -0.537 0.000 1.017 334 N CA 1.427 54.249 53.050 -0.380 0.000 0.859 334 N CB -1.112 37.021 38.487 -0.590 0.000 1.002 334 N HN 0.640 nan 8.380 nan 0.000 0.428 335 C N 1.536 120.602 119.300 -0.390 0.000 2.436 335 C HA -0.034 4.427 4.460 0.000 0.000 0.277 335 C C 2.668 177.538 174.990 -0.201 0.000 1.241 335 C CA 0.696 59.531 59.018 -0.304 0.000 1.721 335 C CB -0.835 26.786 27.740 -0.197 0.000 2.043 335 C HN 0.435 nan 8.230 nan 0.000 0.472 336 R N 0.917 121.332 120.500 -0.142 0.000 2.097 336 R HA -0.164 4.176 4.340 0.000 0.000 0.236 336 R C 2.522 178.779 176.300 -0.073 0.000 1.135 336 R CA 1.945 57.992 56.100 -0.089 0.000 0.934 336 R CB -0.870 29.391 30.300 -0.064 0.000 0.846 336 R HN 0.628 nan 8.270 nan 0.000 0.431 337 A N 1.467 124.244 122.820 -0.071 0.000 1.896 337 A HA -0.242 4.078 4.320 0.000 0.000 0.220 337 A C 2.145 179.728 177.584 -0.002 0.000 1.206 337 A CA 1.852 53.878 52.037 -0.018 0.000 0.647 337 A CB -0.738 18.274 19.000 0.020 0.000 0.828 337 A HN 0.299 nan 8.150 nan 0.000 0.455 338 L N -0.409 120.788 121.223 -0.044 0.000 2.093 338 L HA -0.050 4.290 4.340 0.000 0.000 0.208 338 L C 2.540 179.402 176.870 -0.012 0.000 1.085 338 L CA 2.627 57.471 54.840 0.007 0.000 0.755 338 L CB -0.781 41.258 42.059 -0.032 0.000 0.904 338 L HN 0.359 nan 8.230 nan 0.000 0.435 339 S N -1.081 114.590 115.700 -0.048 0.000 2.406 339 S HA -0.142 4.328 4.470 0.000 0.000 0.228 339 S C 1.525 176.117 174.600 -0.014 0.000 1.020 339 S CA 1.347 59.523 58.200 -0.039 0.000 0.965 339 S CB -0.294 62.870 63.200 -0.060 0.000 0.798 339 S HN 0.605 nan 8.310 nan 0.000 0.488 340 D N 1.493 121.886 120.400 -0.011 0.000 2.085 340 D HA 0.124 4.764 4.640 0.000 0.000 0.199 340 D C 2.316 178.626 176.300 0.016 0.000 0.981 340 D CA 1.319 55.319 54.000 0.001 0.000 0.834 340 D CB -0.572 40.227 40.800 -0.002 0.000 0.992 340 D HN 0.421 nan 8.370 nan 0.000 0.457 341 A N 0.241 123.076 122.820 0.026 0.000 1.948 341 A HA -0.165 4.155 4.320 0.000 0.000 0.220 341 A C 1.987 179.602 177.584 0.052 0.000 1.177 341 A CA 1.131 53.193 52.037 0.041 0.000 0.636 341 A CB -0.609 18.425 19.000 0.056 0.000 0.815 341 A HN 0.163 nan 8.150 nan 0.000 0.449 342 L N -0.759 120.492 121.223 0.047 0.000 2.131 342 L HA -0.040 4.300 4.340 0.000 0.000 0.206 342 L C 2.654 179.600 176.870 0.126 0.000 1.087 342 L CA 2.321 57.202 54.840 0.069 0.000 0.767 342 L CB -1.064 40.995 42.059 -0.000 0.000 0.917 342 L HN 0.374 nan 8.230 nan 0.000 0.441 343 T N -1.246 113.348 114.554 0.066 0.000 2.737 343 T HA -0.205 4.145 4.350 0.000 0.000 0.265 343 T C 1.740 176.457 174.700 0.029 0.000 1.038 343 T CA 1.340 63.471 62.100 0.051 0.000 1.144 343 T CB -0.081 68.799 68.868 0.020 0.000 0.866 343 T HN 0.373 nan 8.240 nan 0.000 0.434 344 E N 0.824 121.037 120.200 0.022 0.000 2.097 344 E HA -0.145 4.205 4.350 0.000 0.000 0.196 344 E C 1.939 178.534 176.600 -0.008 0.000 1.000 344 E CA 0.981 57.385 56.400 0.007 0.000 0.804 344 E CB -0.264 29.443 29.700 0.013 0.000 0.740 344 E HN 0.423 nan 8.360 nan 0.000 0.454 345 L N -0.439 120.789 121.223 0.009 0.000 2.549 345 L HA -0.029 4.311 4.340 0.000 0.000 0.229 345 L C 1.259 178.015 176.870 -0.189 0.000 1.158 345 L CA 0.698 55.498 54.840 -0.066 0.000 0.842 345 L CB -0.107 41.930 42.059 -0.037 0.000 0.952 345 L HN 0.527 nan 8.230 nan 0.000 0.452 346 G N -1.527 107.199 108.800 -0.124 0.000 2.140 346 G HA2 -0.278 3.682 3.960 0.000 0.000 0.211 346 G HA3 -0.278 3.682 3.960 0.000 0.000 0.211 346 G C -0.272 174.431 174.900 -0.328 0.000 1.013 346 G CA -0.549 44.421 45.100 -0.217 0.000 0.705 346 G HN 0.230 nan 8.290 nan 0.000 0.508 347 Y N -0.347 119.910 120.300 -0.072 0.000 2.496 347 Y HA 0.632 5.182 4.550 0.000 0.000 0.331 347 Y C 0.742 176.619 175.900 -0.038 0.000 1.140 347 Y CA -0.827 57.242 58.100 -0.052 0.000 1.166 347 Y CB 1.276 39.705 38.460 -0.051 0.000 1.249 347 Y HN 0.064 nan 8.280 nan 0.000 0.479 348 K N 3.010 123.492 120.400 0.138 0.000 2.248 348 K HA 0.366 4.686 4.320 0.000 0.000 0.281 348 K C -1.439 175.191 176.600 0.050 0.000 1.054 348 K CA -0.354 55.972 56.287 0.064 0.000 0.903 348 K CB 0.299 32.821 32.500 0.038 0.000 1.077 348 K HN 0.515 nan 8.250 nan 0.000 0.474 349 I N 5.693 126.275 120.570 0.021 0.000 2.328 349 I HA 0.111 4.281 4.170 0.000 0.000 0.287 349 I C 0.195 176.290 176.117 -0.035 0.000 1.012 349 I CA -0.859 60.434 61.300 -0.012 0.000 1.195 349 I CB 1.152 39.140 38.000 -0.021 0.000 1.350 349 I HN 0.387 nan 8.210 nan 0.000 0.464 350 V N 6.541 126.425 119.914 -0.049 0.000 2.790 350 V HA -0.098 4.022 4.120 0.000 0.000 0.304 350 V C 1.572 177.591 176.094 -0.125 0.000 1.142 350 V CA 1.470 63.727 62.300 -0.071 0.000 1.282 350 V CB -0.185 31.590 31.823 -0.081 0.000 0.877 350 V HN 1.096 nan 8.190 nan 0.000 0.504 351 T N 1.084 115.567 114.554 -0.118 0.000 7.366 351 T HA -0.254 4.096 4.350 0.000 0.000 0.298 351 T C 1.612 176.278 174.700 -0.056 0.000 2.046 351 T CA 1.652 63.658 62.100 -0.158 0.000 3.126 351 T CB -1.866 66.694 68.868 -0.514 0.000 2.130 351 T HN 2.717 nan 8.240 nan 0.000 1.215 352 G N -0.321 108.455 108.800 -0.040 0.000 2.498 352 G HA2 0.223 4.183 3.960 0.000 0.000 0.229 352 G HA3 0.223 4.183 3.960 0.000 0.000 0.229 352 G C 1.203 176.082 174.900 -0.037 0.000 1.156 352 G CA 0.738 45.827 45.100 -0.018 0.000 0.680 352 G HN 2.217 nan 8.290 nan 0.000 0.512 353 G N -1.285 107.477 108.800 -0.064 0.000 2.827 353 G HA2 0.737 4.697 3.960 0.000 0.000 0.202 353 G HA3 0.737 4.697 3.960 0.000 0.000 0.202 353 G C -0.683 174.150 174.900 -0.111 0.000 1.185 353 G CA 0.930 45.987 45.100 -0.072 0.000 0.920 353 G HN 1.644 nan 8.290 nan 0.000 0.550 354 S N -1.348 114.292 115.700 -0.100 0.000 2.564 354 S HA 0.580 5.050 4.470 0.000 0.000 0.274 354 S C -1.121 173.429 174.600 -0.083 0.000 1.124 354 S CA -0.368 57.760 58.200 -0.119 0.000 0.869 354 S CB 2.082 65.207 63.200 -0.126 0.000 1.105 354 S HN 0.322 nan 8.310 nan 0.000 0.472 355 D N 1.272 121.626 120.400 -0.076 0.000 2.449 355 D HA 0.206 4.846 4.640 0.000 0.000 0.210 355 D C 0.469 176.767 176.300 -0.003 0.000 1.094 355 D CA 0.430 54.412 54.000 -0.031 0.000 0.846 355 D CB 0.291 41.082 40.800 -0.015 0.000 1.003 355 D HN 0.675 nan 8.370 nan 0.000 0.504 356 N N -0.731 117.968 118.700 -0.001 0.000 3.364 356 N HA 0.002 4.742 4.740 0.000 0.000 0.337 356 N C 0.923 176.474 175.510 0.068 0.000 1.448 356 N CA -0.282 52.818 53.050 0.084 0.000 0.645 356 N CB -0.268 38.347 38.487 0.214 0.000 1.938 356 N HN -0.146 nan 8.380 nan 0.000 0.541 357 H N -0.882 118.166 119.070 -0.037 0.000 2.586 357 H HA 0.379 4.935 4.556 0.000 0.000 0.273 357 H C -0.233 175.070 175.328 -0.042 0.000 0.997 357 H CA -0.364 55.650 56.048 -0.057 0.000 1.177 357 H CB -0.462 29.281 29.762 -0.032 0.000 1.471 357 H HN 0.481 nan 8.280 nan 0.000 0.538 358 L N -0.037 120.861 121.223 -0.541 0.000 2.303 358 L HA 0.726 5.066 4.340 0.000 0.000 0.256 358 L C -0.545 176.183 176.870 -0.237 0.000 1.034 358 L CA -1.721 52.879 54.840 -0.400 0.000 0.832 358 L CB 2.100 43.867 42.059 -0.488 0.000 1.403 358 L HN 0.107 nan 8.230 nan 0.000 0.419 359 I N -1.241 119.226 120.570 -0.172 0.000 3.006 359 I HA 0.826 4.996 4.170 0.000 0.000 0.306 359 I C -1.615 174.438 176.117 -0.106 0.000 1.250 359 I CA -0.898 60.321 61.300 -0.135 0.000 0.996 359 I CB 2.298 40.232 38.000 -0.110 0.000 1.261 359 I HN 0.773 nan 8.210 nan 0.000 0.442 363 L N 2.169 123.429 121.223 0.060 0.000 2.456 363 L HA 0.153 4.493 4.340 0.000 0.000 0.224 363 L C 2.387 179.289 176.870 0.054 0.000 1.148 363 L CA 0.997 55.889 54.840 0.086 0.000 0.825 363 L CB -0.713 41.385 42.059 0.064 0.000 0.937 363 L HN 0.466 nan 8.230 nan 0.000 0.450 364 R N 0.191 120.710 120.500 0.031 0.000 2.133 364 R HA -0.178 4.163 4.340 0.000 0.000 0.247 364 R C 1.625 177.934 176.300 0.016 0.000 1.151 364 R CA 1.582 57.692 56.100 0.017 0.000 0.971 364 R CB -0.174 30.134 30.300 0.012 0.000 0.866 364 R HN 0.506 nan 8.270 nan 0.000 0.447 365 S N -0.245 115.466 115.700 0.018 0.000 2.967 365 S HA 0.130 4.600 4.470 0.000 0.000 0.254 365 S C 0.232 174.830 174.600 -0.004 0.000 1.089 365 S CA -0.106 58.095 58.200 0.003 0.000 1.183 365 S CB 0.437 63.634 63.200 -0.005 0.000 0.848 365 S HN 0.184 nan 8.310 nan 0.000 0.477 366 K N -0.563 119.844 120.400 0.012 0.000 2.617 366 K HA 0.227 4.547 4.320 0.000 0.000 0.184 366 K C 1.145 177.759 176.600 0.023 0.000 1.295 366 K CA 0.420 56.717 56.287 0.016 0.000 1.112 366 K CB 0.331 32.858 32.500 0.045 0.000 1.069 366 K HN 0.486 nan 8.250 nan 0.000 0.570 367 G N 1.506 110.315 108.800 0.015 0.000 2.302 367 G HA2 -0.325 3.635 3.960 0.000 0.000 0.263 367 G HA3 -0.325 3.635 3.960 0.000 0.000 0.263 367 G C 0.473 175.375 174.900 0.003 0.000 0.995 367 G CA 1.547 46.653 45.100 0.010 0.000 0.622 367 G HN 0.362 nan 8.290 nan 0.000 0.538 368 T N 1.149 115.709 114.554 0.010 0.000 2.922 368 T HA 0.537 4.887 4.350 0.000 0.000 0.285 368 T C 0.179 174.865 174.700 -0.023 0.000 1.005 368 T CA 0.412 62.504 62.100 -0.014 0.000 1.061 368 T CB 1.048 69.922 68.868 0.010 0.000 1.007 368 T HN 0.562 nan 8.240 nan 0.000 0.502 369 D N 1.104 121.466 120.400 -0.063 0.000 2.384 369 D HA 0.511 5.151 4.640 0.000 0.000 0.250 369 D C 1.392 177.657 176.300 -0.058 0.000 1.029 369 D CA -0.571 53.395 54.000 -0.055 0.000 0.990 369 D CB 0.466 41.224 40.800 -0.071 0.000 1.175 369 D HN 0.528 nan 8.370 nan 0.000 0.532 370 G N -0.842 107.933 108.800 -0.041 0.000 2.443 370 G HA2 -0.050 3.910 3.960 0.000 0.000 0.219 370 G HA3 -0.050 3.910 3.960 0.000 0.000 0.219 370 G C 1.319 176.191 174.900 -0.046 0.000 1.131 370 G CA 0.476 45.556 45.100 -0.034 0.000 0.775 370 G HN 0.596 nan 8.290 nan 0.000 0.547 371 G N 0.748 109.507 108.800 -0.068 0.000 2.421 371 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 371 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 371 G C 1.926 176.763 174.900 -0.105 0.000 1.171 371 G CA 0.780 45.836 45.100 -0.074 0.000 0.775 371 G HN 0.439 nan 8.290 nan 0.000 0.543 372 R N 0.515 120.877 120.500 -0.230 0.000 2.061 372 R HA 0.091 4.431 4.340 0.000 0.000 0.230 372 R C 3.093 179.354 176.300 -0.065 0.000 1.140 372 R CA 1.150 56.999 56.100 -0.418 0.000 0.940 372 R CB -0.629 29.142 30.300 -0.881 0.000 0.839 372 R HN 0.301 nan 8.270 nan 0.000 0.429 373 A N 1.530 124.323 122.820 -0.045 0.000 1.927 373 A HA -0.310 4.010 4.320 0.000 0.000 0.220 373 A C 2.106 179.720 177.584 0.050 0.000 1.185 373 A CA 2.042 54.101 52.037 0.038 0.000 0.639 373 A CB -0.663 18.348 19.000 0.018 0.000 0.820 373 A HN 0.551 nan 8.150 nan 0.000 0.451 374 E N -0.529 119.687 120.200 0.026 0.000 2.051 374 E HA -0.288 4.062 4.350 0.000 0.000 0.192 374 E C 2.021 178.655 176.600 0.057 0.000 0.991 374 E CA 1.699 58.117 56.400 0.031 0.000 0.799 374 E CB -0.129 29.580 29.700 0.015 0.000 0.748 374 E HN 0.432 nan 8.360 nan 0.000 0.449 375 K N 0.302 120.757 120.400 0.091 0.000 2.097 375 K HA -0.089 4.231 4.320 0.000 0.000 0.206 375 K C 1.950 178.621 176.600 0.119 0.000 1.049 375 K CA 1.283 57.642 56.287 0.120 0.000 0.933 375 K CB -0.384 32.230 32.500 0.191 0.000 0.717 375 K HN 0.084 nan 8.250 nan 0.000 0.442 376 V N 1.010 121.020 119.914 0.161 0.000 2.261 376 V HA -0.242 3.878 4.120 0.000 0.000 0.246 376 V C 2.257 178.385 176.094 0.056 0.000 1.047 376 V CA 1.887 64.252 62.300 0.109 0.000 1.015 376 V CB -0.471 31.440 31.823 0.146 0.000 0.642 376 V HN 0.269 nan 8.190 nan 0.000 0.446 377 L N 0.028 121.283 121.223 0.054 0.000 2.187 377 L HA -0.235 4.105 4.340 0.000 0.000 0.213 377 L C 2.563 179.444 176.870 0.019 0.000 1.100 377 L CA 1.927 56.785 54.840 0.030 0.000 0.765 377 L CB -0.554 41.522 42.059 0.028 0.000 0.904 377 L HN 0.496 nan 8.230 nan 0.000 0.437 378 E N 0.623 120.839 120.200 0.027 0.000 2.047 378 E HA -0.219 4.132 4.350 0.000 0.000 0.191 378 E C 2.218 178.823 176.600 0.009 0.000 0.987 378 E CA 1.030 57.442 56.400 0.020 0.000 0.799 378 E CB -0.041 29.676 29.700 0.028 0.000 0.752 378 E HN 0.433 nan 8.360 nan 0.000 0.449 379 A N 0.096 122.922 122.820 0.010 0.000 2.186 379 A HA -0.142 4.178 4.320 0.000 0.000 0.219 379 A C 1.837 179.412 177.584 -0.014 0.000 1.159 379 A CA 1.148 53.182 52.037 -0.004 0.000 0.680 379 A CB -0.453 18.542 19.000 -0.008 0.000 0.787 379 A HN 0.470 nan 8.150 nan 0.000 0.467 380 C N -0.539 118.751 119.300 -0.016 0.000 2.760 380 C HA 0.451 4.911 4.460 0.000 0.000 0.293 380 C C 1.129 176.086 174.990 -0.054 0.000 1.383 380 C CA 0.106 59.102 59.018 -0.037 0.000 1.771 380 C CB -1.588 26.130 27.740 -0.037 0.000 2.353 380 C HN 0.580 nan 8.230 nan 0.000 0.578 381 S N 0.879 116.559 115.700 -0.033 0.000 3.698 381 S HA -0.177 4.293 4.470 0.000 0.000 0.338 381 S C -0.188 174.396 174.600 -0.027 0.000 1.089 381 S CA 0.606 58.788 58.200 -0.030 0.000 0.991 381 S CB -1.492 61.681 63.200 -0.044 0.000 0.909 381 S HN 0.768 nan 8.310 nan 0.000 0.485 382 I N 1.179 121.741 120.570 -0.013 0.000 2.537 382 I HA 0.444 4.614 4.170 0.000 0.000 0.276 382 I C 0.423 176.552 176.117 0.020 0.000 1.063 382 I CA -0.506 60.796 61.300 0.003 0.000 1.144 382 I CB 1.300 39.301 38.000 0.002 0.000 1.252 382 I HN 0.365 nan 8.210 nan 0.000 0.480 383 A N 4.637 127.474 122.820 0.028 0.000 2.484 383 A HA 0.251 4.571 4.320 0.000 0.000 0.268 383 A C 0.299 177.903 177.584 0.033 0.000 1.114 383 A CA 0.048 52.103 52.037 0.031 0.000 0.780 383 A CB 0.075 19.097 19.000 0.036 0.000 1.061 383 A HN 0.860 nan 8.150 nan 0.000 0.505 384 C N 1.746 121.063 119.300 0.028 0.000 2.381 384 C HA 0.793 5.253 4.460 0.000 0.000 0.079 384 C C 0.485 175.488 174.990 0.022 0.000 2.547 384 C CA 0.185 59.218 59.018 0.024 0.000 1.903 384 C CB 0.587 28.337 27.740 0.018 0.000 2.820 384 C HN 1.040 nan 8.230 nan 0.000 0.319 385 N N -0.201 118.508 118.700 0.015 0.000 7.500 385 N HA 0.042 4.782 4.740 0.000 0.000 0.091 385 N C -1.417 174.092 175.510 -0.001 0.000 0.893 385 N CA -0.262 52.795 53.050 0.011 0.000 1.258 385 N CB 0.182 38.682 38.487 0.022 0.000 1.266 385 N HN 0.655 nan 8.380 nan 0.000 1.348 386 K N 2.860 123.256 120.400 -0.007 0.000 2.107 386 K HA 0.397 4.717 4.320 0.000 0.000 0.251 386 K C -0.984 175.602 176.600 -0.023 0.000 1.012 386 K CA -0.281 55.997 56.287 -0.016 0.000 0.920 386 K CB 0.970 33.459 32.500 -0.019 0.000 1.033 386 K HN 0.566 nan 8.250 nan 0.000 0.478 387 N N 0.595 119.280 118.700 -0.027 0.000 2.371 387 N HA 0.105 4.845 4.740 0.000 0.000 0.280 387 N C -1.187 174.305 175.510 -0.031 0.000 1.084 387 N CA -0.288 52.742 53.050 -0.033 0.000 0.892 387 N CB 1.955 40.422 38.487 -0.034 0.000 1.653 387 N HN 0.760 nan 8.380 nan 0.000 0.480 388 T N -0.139 114.394 114.554 -0.036 0.000 2.791 388 T HA 0.388 4.738 4.350 0.000 0.000 0.323 388 T C 0.851 175.541 174.700 -0.017 0.000 1.082 388 T CA -0.272 61.813 62.100 -0.025 0.000 1.084 388 T CB 0.092 68.943 68.868 -0.028 0.000 0.992 388 T HN 0.737 nan 8.240 nan 0.000 0.547 389 C N -1.447 117.850 119.300 -0.006 0.000 3.249 389 C HA 0.676 5.136 4.460 0.000 0.000 0.350 389 C C -3.189 171.807 174.990 0.010 0.000 1.431 389 C CA -2.106 56.913 59.018 0.001 0.000 1.209 389 C CB 0.160 27.898 27.740 -0.004 0.000 1.546 389 C HN 0.667 nan 8.230 nan 0.000 0.450 390 P HA 0.392 nan 4.420 nan 0.000 0.262 390 P C 0.506 177.820 177.300 0.024 0.000 1.182 390 P CA 2.690 65.807 63.100 0.029 0.000 0.761 390 P CB -0.031 31.693 31.700 0.040 0.000 0.795 391 G N 2.036 110.850 108.800 0.024 0.000 2.799 391 G HA2 -0.083 3.877 3.960 0.000 0.000 0.271 391 G HA3 -0.083 3.877 3.960 0.000 0.000 0.271 391 G C -0.625 174.283 174.900 0.013 0.000 1.067 391 G CA -0.180 44.932 45.100 0.020 0.000 1.251 391 G HN 0.699 nan 8.290 nan 0.000 0.560 392 D N -1.639 118.768 120.400 0.012 0.000 10.628 392 D HA 0.064 4.704 4.640 0.000 0.000 0.320 392 D C 0.113 176.417 176.300 0.008 0.000 3.082 392 D CA 1.730 55.736 54.000 0.008 0.000 2.740 392 D CB 0.042 40.845 40.800 0.006 0.000 1.188 392 D HN 1.240 nan 8.370 nan 0.000 0.922 393 K N 0.377 120.783 120.400 0.010 0.000 2.545 393 K HA 0.780 5.100 4.320 0.000 0.000 0.252 393 K C -0.300 176.308 176.600 0.013 0.000 0.948 393 K CA -0.610 55.684 56.287 0.013 0.000 0.827 393 K CB 1.907 34.421 32.500 0.024 0.000 1.128 393 K HN 0.085 nan 8.250 nan 0.000 0.429 394 S N 2.266 117.969 115.700 0.005 0.000 2.486 394 S HA 0.325 4.795 4.470 0.000 0.000 0.220 394 S C -0.011 174.593 174.600 0.007 0.000 1.011 394 S CA 0.091 58.294 58.200 0.004 0.000 0.921 394 S CB -0.258 62.938 63.200 -0.007 0.000 0.785 394 S HN 1.145 nan 8.310 nan 0.000 0.517 395 A N 0.799 123.619 122.820 0.001 0.000 2.379 395 A HA -0.046 4.274 4.320 0.000 0.000 0.665 395 A C 0.639 178.213 177.584 -0.016 0.000 0.178 395 A CA 0.460 52.492 52.037 -0.008 0.000 0.125 395 A CB -1.689 17.323 19.000 0.019 0.000 3.856 395 A HN 1.174 nan 8.150 nan 0.000 0.531 396 L N 0.009 121.214 121.223 -0.030 0.000 5.134 396 L HA -0.202 4.139 4.340 0.000 0.000 0.407 396 L C 1.128 177.984 176.870 -0.023 0.000 0.869 396 L CA 2.965 57.789 54.840 -0.026 0.000 1.827 396 L CB -0.466 41.582 42.059 -0.018 0.000 1.501 396 L HN 1.173 nan 8.230 nan 0.000 0.610 397 R N -0.801 119.685 120.500 -0.023 0.000 2.711 397 R HA 0.380 4.720 4.340 0.000 0.000 0.350 397 R C -2.170 174.112 176.300 -0.029 0.000 1.146 397 R CA -1.025 55.057 56.100 -0.030 0.000 1.190 397 R CB 0.691 30.974 30.300 -0.028 0.000 1.312 397 R HN 0.242 nan 8.270 nan 0.000 0.635 398 P HA 0.121 nan 4.420 nan 0.000 0.321 398 P C 0.506 177.792 177.300 -0.023 0.000 1.338 398 P CA 0.205 63.291 63.100 -0.023 0.000 0.764 398 P CB 0.555 32.240 31.700 -0.024 0.000 1.641 399 S N -2.749 112.941 115.700 -0.017 0.000 2.817 399 S HA 0.376 4.846 4.470 0.000 0.000 0.262 399 S C 0.334 174.931 174.600 -0.006 0.000 1.051 399 S CA -0.017 58.176 58.200 -0.012 0.000 1.185 399 S CB 0.505 63.702 63.200 -0.004 0.000 1.152 399 S HN 0.611 nan 8.310 nan 0.000 0.653 400 G N 0.641 109.434 108.800 -0.011 0.000 2.714 400 G HA2 0.766 4.726 3.960 0.000 0.000 0.292 400 G HA3 0.766 4.726 3.960 0.000 0.000 0.292 400 G C -1.664 173.225 174.900 -0.019 0.000 1.308 400 G CA -0.557 44.536 45.100 -0.012 0.000 0.964 400 G HN 0.202 nan 8.290 nan 0.000 0.484 401 L N 0.107 121.315 121.223 -0.024 0.000 2.381 401 L HA 0.598 4.938 4.340 0.000 0.000 0.268 401 L C -0.012 176.839 176.870 -0.033 0.000 0.997 401 L CA -0.874 53.950 54.840 -0.027 0.000 0.818 401 L CB 2.554 44.593 42.059 -0.033 0.000 1.310 401 L HN 0.417 nan 8.230 nan 0.000 0.416 402 R N 3.507 123.992 120.500 -0.025 0.000 2.295 402 R HA 0.676 5.016 4.340 0.000 0.000 0.324 402 R C -1.527 174.762 176.300 -0.018 0.000 0.968 402 R CA -0.511 55.570 56.100 -0.031 0.000 0.837 402 R CB 0.946 31.232 30.300 -0.024 0.000 1.133 402 R HN 0.541 nan 8.270 nan 0.000 0.450 403 L N 2.930 124.133 121.223 -0.033 0.000 2.346 403 L HA 0.698 5.038 4.340 0.000 0.000 0.274 403 L C 0.394 177.245 176.870 -0.031 0.000 1.007 403 L CA -0.940 53.894 54.840 -0.010 0.000 0.818 403 L CB 2.248 44.303 42.059 -0.006 0.000 1.284 403 L HN 0.734 nan 8.230 nan 0.000 0.424 404 G N -0.764 108.048 108.800 0.019 0.000 2.574 404 G HA2 0.513 4.473 3.960 0.000 0.000 0.299 404 G HA3 0.513 4.473 3.960 0.000 0.000 0.299 404 G C 0.194 175.142 174.900 0.081 0.000 1.298 404 G CA 0.067 45.179 45.100 0.019 0.000 0.952 404 G HN 0.610 nan 8.290 nan 0.000 0.477 405 T N -2.501 112.091 114.554 0.064 0.000 2.985 405 T HA 0.252 4.602 4.350 0.000 0.000 0.254 405 T C -0.840 173.973 174.700 0.189 0.000 1.021 405 T CA 0.109 62.264 62.100 0.093 0.000 0.957 405 T CB 0.326 69.031 68.868 -0.270 0.000 1.047 405 T HN 0.231 nan 8.240 nan 0.000 0.511 406 P HA -0.074 nan 4.420 nan 0.000 0.215 406 P C 1.898 179.351 177.300 0.255 0.000 1.157 406 P CA 1.885 65.112 63.100 0.211 0.000 0.874 406 P CB -0.338 31.459 31.700 0.160 0.000 0.790 407 A N -0.407 122.493 122.820 0.133 0.000 1.842 407 A HA -0.231 4.089 4.320 0.000 0.000 0.217 407 A C 2.278 180.010 177.584 0.248 0.000 1.206 407 A CA 2.012 54.067 52.037 0.030 0.000 0.630 407 A CB -1.756 17.177 19.000 -0.111 0.000 0.839 407 A HN 0.113 nan 8.150 nan 0.000 0.447 408 L N -0.792 120.579 121.223 0.247 0.000 2.131 408 L HA -0.158 4.182 4.340 0.000 0.000 0.210 408 L C 2.756 179.746 176.870 0.201 0.000 1.092 408 L CA 1.648 56.588 54.840 0.167 0.000 0.759 408 L CB -0.741 41.321 42.059 0.005 0.000 0.903 408 L HN 0.427 nan 8.230 nan 0.000 0.435 409 T N -1.370 113.407 114.554 0.372 0.000 2.821 409 T HA -0.148 4.202 4.350 0.000 0.000 0.267 409 T C 2.057 176.995 174.700 0.396 0.000 1.046 409 T CA 1.502 63.838 62.100 0.393 0.000 1.139 409 T CB -0.077 68.991 68.868 0.334 0.000 0.871 409 T HN 0.235 nan 8.240 nan 0.000 0.454 410 S N 0.816 116.763 115.700 0.413 0.000 2.469 410 S HA -0.003 4.467 4.470 0.000 0.000 0.238 410 S C 1.809 176.500 174.600 0.152 0.000 0.998 410 S CA 0.706 59.016 58.200 0.184 0.000 0.957 410 S CB -0.123 63.140 63.200 0.105 0.000 0.764 410 S HN 0.444 nan 8.310 nan 0.000 0.514 411 R N -0.216 120.383 120.500 0.164 0.000 2.334 411 R HA 0.232 4.572 4.340 0.000 0.000 0.216 411 R C 1.603 177.982 176.300 0.132 0.000 0.905 411 R CA 0.567 56.717 56.100 0.083 0.000 1.064 411 R CB 0.358 30.657 30.300 -0.003 0.000 1.046 411 R HN 0.448 nan 8.270 nan 0.000 0.508 412 G N 0.530 109.424 108.800 0.157 0.000 2.491 412 G HA2 -0.217 3.743 3.960 0.000 0.000 0.203 412 G HA3 -0.217 3.743 3.960 0.000 0.000 0.203 412 G C 0.107 175.135 174.900 0.213 0.000 1.052 412 G CA -0.692 44.540 45.100 0.219 0.000 0.675 412 G HN 0.057 nan 8.290 nan 0.000 0.504 413 L N 1.928 123.178 121.223 0.045 0.000 2.811 413 L HA 0.035 4.376 4.340 0.000 0.000 0.304 413 L C 1.108 178.102 176.870 0.206 0.000 1.227 413 L CA 1.326 56.144 54.840 -0.036 0.000 0.880 413 L CB -0.555 41.221 42.059 -0.472 0.000 1.169 413 L HN 0.382 nan 8.230 nan 0.000 0.498 414 L N 2.426 123.798 121.223 0.248 0.000 2.293 414 L HA 0.284 4.624 4.340 0.000 0.000 0.264 414 L C 1.338 178.408 176.870 0.333 0.000 1.029 414 L CA -0.935 54.070 54.840 0.275 0.000 0.897 414 L CB 0.736 42.913 42.059 0.196 0.000 1.497 414 L HN 0.411 nan 8.230 nan 0.000 0.495 415 E N 0.286 120.633 120.200 0.245 0.000 2.048 415 E HA -0.259 4.091 4.350 0.000 0.000 0.202 415 E C 1.684 178.410 176.600 0.210 0.000 1.021 415 E CA 2.043 58.573 56.400 0.217 0.000 0.825 415 E CB -0.136 29.635 29.700 0.118 0.000 0.756 415 E HN 0.528 nan 8.360 nan 0.000 0.454 416 E N 0.548 120.844 120.200 0.160 0.000 2.114 416 E HA -0.231 4.119 4.350 0.000 0.000 0.199 416 E C 1.757 178.449 176.600 0.153 0.000 1.008 416 E CA 1.491 57.969 56.400 0.130 0.000 0.810 416 E CB -0.168 29.601 29.700 0.116 0.000 0.739 416 E HN 0.333 nan 8.360 nan 0.000 0.456 417 D N 0.065 120.597 120.400 0.219 0.000 2.117 417 D HA -0.129 4.511 4.640 0.000 0.000 0.198 417 D C 1.711 178.091 176.300 0.134 0.000 0.982 417 D CA 0.875 55.039 54.000 0.274 0.000 0.828 417 D CB -0.281 40.714 40.800 0.325 0.000 0.967 417 D HN 0.137 nan 8.370 nan 0.000 0.464 418 F N 1.551 121.589 119.950 0.147 0.000 2.451 418 F HA -0.056 4.471 4.527 0.000 0.000 0.299 418 F C 2.539 178.374 175.800 0.057 0.000 1.101 418 F CA 0.806 58.866 58.000 0.100 0.000 1.436 418 F CB -0.048 38.992 39.000 0.068 0.000 1.074 418 F HN -0.064 nan 8.300 nan 0.000 0.553 419 Q N -0.143 119.768 119.800 0.184 0.000 2.096 419 Q HA -0.145 4.195 4.340 0.000 0.000 0.197 419 Q C 2.080 178.078 176.000 -0.004 0.000 0.964 419 Q CA 1.065 56.922 55.803 0.090 0.000 0.838 419 Q CB -0.173 28.598 28.738 0.053 0.000 0.906 419 Q HN 0.350 nan 8.270 nan 0.000 0.444 420 K N 0.278 120.621 120.400 -0.095 0.000 2.103 420 K HA -0.129 4.191 4.320 0.000 0.000 0.207 420 K C 2.073 178.450 176.600 -0.371 0.000 1.048 420 K CA 1.241 57.318 56.287 -0.350 0.000 0.930 420 K CB -0.112 32.082 32.500 -0.510 0.000 0.716 420 K HN 0.007 nan 8.250 nan 0.000 0.444 421 V N 1.421 121.286 119.914 -0.081 0.000 2.295 421 V HA -0.271 3.849 4.120 0.000 0.000 0.246 421 V C 2.395 178.577 176.094 0.147 0.000 1.049 421 V CA 2.015 64.404 62.300 0.148 0.000 1.024 421 V CB -0.773 31.139 31.823 0.147 0.000 0.648 421 V HN 0.374 nan 8.190 nan 0.000 0.447 422 A N -0.446 122.446 122.820 0.121 0.000 1.903 422 A HA -0.372 3.948 4.320 0.000 0.000 0.219 422 A C 2.114 179.767 177.584 0.115 0.000 1.191 422 A CA 2.747 54.848 52.037 0.106 0.000 0.638 422 A CB -0.962 18.098 19.000 0.099 0.000 0.823 422 A HN 0.741 nan 8.150 nan 0.000 0.451 423 H N -1.700 117.350 119.070 -0.034 0.000 2.353 423 H HA -0.105 4.451 4.556 0.000 0.000 0.300 423 H C 1.650 176.977 175.328 -0.003 0.000 1.090 423 H CA 1.977 58.004 56.048 -0.035 0.000 1.327 423 H CB -0.344 29.297 29.762 -0.201 0.000 1.383 423 H HN 0.425 nan 8.280 nan 0.000 0.508 424 F N 0.265 120.210 119.950 -0.008 0.000 2.120 424 F HA -0.192 4.335 4.527 0.000 0.000 0.300 424 F C 2.514 178.274 175.800 -0.068 0.000 1.095 424 F CA 1.322 59.282 58.000 -0.067 0.000 1.249 424 F CB -0.756 38.214 39.000 -0.049 0.000 0.995 424 F HN 0.214 nan 8.300 nan 0.000 0.480 425 I N -1.170 119.499 120.570 0.165 0.000 2.179 425 I HA -0.334 3.836 4.170 0.000 0.000 0.242 425 I C 2.557 178.700 176.117 0.044 0.000 1.088 425 I CA 1.660 62.999 61.300 0.065 0.000 1.357 425 I CB -0.668 37.339 38.000 0.011 0.000 1.051 425 I HN 0.140 nan 8.210 nan 0.000 0.409 426 H N 2.055 121.078 119.070 -0.079 0.000 2.319 426 H HA -0.143 4.413 4.556 0.000 0.000 0.299 426 H C 2.293 177.603 175.328 -0.030 0.000 1.092 426 H CA 1.745 57.783 56.048 -0.017 0.000 1.302 426 H CB -0.089 29.683 29.762 0.017 0.000 1.373 426 H HN 0.108 nan 8.280 nan 0.000 0.497 427 R N -0.374 119.981 120.500 -0.240 0.000 2.105 427 R HA -0.086 4.254 4.340 0.000 0.000 0.239 427 R C 2.601 178.849 176.300 -0.087 0.000 1.135 427 R CA 1.060 57.006 56.100 -0.257 0.000 0.967 427 R CB -1.012 29.183 30.300 -0.175 0.000 0.861 427 R HN 0.508 nan 8.270 nan 0.000 0.442 428 G N 1.538 110.332 108.800 -0.010 0.000 2.414 428 G HA2 -0.199 3.762 3.960 0.000 0.000 0.215 428 G HA3 -0.199 3.762 3.960 0.000 0.000 0.215 428 G C 1.580 176.509 174.900 0.049 0.000 1.188 428 G CA 0.472 45.585 45.100 0.022 0.000 0.783 428 G HN 0.186 nan 8.290 nan 0.000 0.537 429 I N 0.675 121.293 120.570 0.079 0.000 2.286 429 I HA -0.128 4.042 4.170 0.000 0.000 0.248 429 I C 2.612 178.806 176.117 0.130 0.000 1.115 429 I CA 1.385 62.761 61.300 0.128 0.000 1.392 429 I CB -0.234 37.886 38.000 0.200 0.000 1.065 429 I HN 0.216 nan 8.210 nan 0.000 0.418 430 E N 1.811 122.069 120.200 0.096 0.000 2.065 430 E HA -0.276 4.074 4.350 0.000 0.000 0.201 430 E C 2.195 178.806 176.600 0.019 0.000 1.016 430 E CA 1.695 58.109 56.400 0.025 0.000 0.818 430 E CB -0.424 29.192 29.700 -0.140 0.000 0.749 430 E HN 0.461 nan 8.360 nan 0.000 0.453 431 L N -0.112 121.115 121.223 0.006 0.000 2.046 431 L HA -0.208 4.132 4.340 0.000 0.000 0.208 431 L C 2.208 179.108 176.870 0.051 0.000 1.077 431 L CA 2.039 56.882 54.840 0.006 0.000 0.747 431 L CB -0.593 41.464 42.059 -0.003 0.000 0.896 431 L HN 0.282 nan 8.230 nan 0.000 0.432 432 T N 0.490 115.106 114.554 0.103 0.000 2.652 432 T HA -0.216 4.134 4.350 0.000 0.000 0.267 432 T C 1.944 176.748 174.700 0.174 0.000 1.039 432 T CA 1.407 63.624 62.100 0.196 0.000 1.153 432 T CB -0.259 68.725 68.868 0.194 0.000 0.863 432 T HN 0.150 nan 8.240 nan 0.000 0.428 433 L N 1.317 122.611 121.223 0.118 0.000 2.013 433 L HA -0.165 4.175 4.340 0.000 0.000 0.212 433 L C 2.622 179.545 176.870 0.089 0.000 1.073 433 L CA 1.853 56.752 54.840 0.099 0.000 0.753 433 L CB -1.398 40.710 42.059 0.081 0.000 0.890 433 L HN 0.468 nan 8.230 nan 0.000 0.432 434 Q N -0.804 119.026 119.800 0.050 0.000 1.948 434 Q HA -0.256 4.084 4.340 0.000 0.000 0.205 434 Q C 2.147 178.144 176.000 -0.005 0.000 0.992 434 Q CA 1.627 57.424 55.803 -0.009 0.000 0.849 434 Q CB -0.346 28.349 28.738 -0.072 0.000 0.918 434 Q HN 0.359 nan 8.270 nan 0.000 0.421 435 I N 1.270 121.839 120.570 -0.001 0.000 2.315 435 I HA -0.333 3.837 4.170 0.000 0.000 0.251 435 I C 1.843 178.049 176.117 0.148 0.000 1.125 435 I CA 1.719 63.026 61.300 0.011 0.000 1.392 435 I CB -0.444 37.514 38.000 -0.070 0.000 1.065 435 I HN 0.374 nan 8.210 nan 0.000 0.424 436 Q N 0.260 120.200 119.800 0.233 0.000 1.916 436 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 436 Q C 2.267 178.380 176.000 0.189 0.000 0.983 436 Q CA 2.325 58.282 55.803 0.255 0.000 0.846 436 Q CB -0.236 28.615 28.738 0.189 0.000 0.909 436 Q HN 0.441 nan 8.270 nan 0.000 0.427 437 S N 0.115 115.917 115.700 0.169 0.000 2.408 437 S HA -0.210 4.260 4.470 0.000 0.000 0.241 437 S C 0.751 175.469 174.600 0.197 0.000 1.080 437 S CA 1.294 59.598 58.200 0.172 0.000 1.109 437 S CB -0.597 62.724 63.200 0.202 0.000 0.966 437 S HN 0.350 nan 8.310 nan 0.000 0.449 441 T N 0.193 114.764 114.554 0.028 0.000 3.155 441 T HA -0.004 4.346 4.350 0.000 0.000 0.264 441 T C 0.989 175.703 174.700 0.022 0.000 1.160 441 T CA 2.016 64.132 62.100 0.026 0.000 1.075 441 T CB -0.542 68.337 68.868 0.018 0.000 0.921 441 T HN 0.546 nan 8.240 nan 0.000 0.533 442 K N 0.646 121.060 120.400 0.024 0.000 2.726 442 K HA 0.525 4.845 4.320 0.000 0.000 0.209 442 K C -0.160 176.457 176.600 0.028 0.000 1.082 442 K CA -0.406 55.893 56.287 0.021 0.000 1.081 442 K CB 0.213 32.723 32.500 0.016 0.000 0.830 442 K HN 0.222 nan 8.250 nan 0.000 0.470 443 A N 1.165 124.008 122.820 0.039 0.000 2.366 443 A HA 0.262 4.582 4.320 0.000 0.000 0.272 443 A C 0.469 178.085 177.584 0.052 0.000 1.135 443 A CA -0.380 51.691 52.037 0.057 0.000 0.804 443 A CB 0.389 19.442 19.000 0.088 0.000 1.064 443 A HN 0.486 nan 8.150 nan 0.000 0.499 444 T N 0.405 114.993 114.554 0.056 0.000 2.754 444 T HA 0.287 4.637 4.350 0.000 0.000 0.286 444 T C 1.021 175.766 174.700 0.074 0.000 0.997 444 T CA -0.007 62.121 62.100 0.048 0.000 0.982 444 T CB 0.375 69.269 68.868 0.044 0.000 1.027 444 T HN 0.587 nan 8.240 nan 0.000 0.529 445 L N 0.368 121.622 121.223 0.051 0.000 2.179 445 L HA 0.202 4.543 4.340 0.000 0.000 0.208 445 L C 2.393 179.347 176.870 0.140 0.000 1.096 445 L CA 1.510 56.392 54.840 0.069 0.000 0.779 445 L CB -0.759 41.307 42.059 0.013 0.000 0.922 445 L HN 0.551 nan 8.230 nan 0.000 0.443 446 K N 0.130 120.585 120.400 0.092 0.000 2.148 446 K HA -0.132 4.188 4.320 0.000 0.000 0.204 446 K C 1.953 178.609 176.600 0.093 0.000 1.050 446 K CA 1.419 57.755 56.287 0.082 0.000 0.942 446 K CB -0.210 32.320 32.500 0.051 0.000 0.724 446 K HN 0.530 nan 8.250 nan 0.000 0.446 447 E N -0.206 120.055 120.200 0.102 0.000 2.072 447 E HA -0.138 4.212 4.350 0.000 0.000 0.190 447 E C 1.873 178.546 176.600 0.122 0.000 0.982 447 E CA 0.611 57.066 56.400 0.091 0.000 0.803 447 E CB -0.243 29.507 29.700 0.084 0.000 0.755 447 E HN 0.174 nan 8.360 nan 0.000 0.453 448 F N 2.451 122.409 119.950 0.013 0.000 2.095 448 F HA -0.241 4.286 4.527 0.000 0.000 0.298 448 F C 2.265 178.072 175.800 0.011 0.000 1.104 448 F CA 1.740 59.749 58.000 0.014 0.000 1.232 448 F CB -0.018 38.990 39.000 0.014 0.000 0.987 448 F HN -0.220 nan 8.300 nan 0.000 0.475 449 K N 0.013 120.518 120.400 0.176 0.000 2.211 449 K HA -0.188 4.132 4.320 0.000 0.000 0.204 449 K C 1.898 178.478 176.600 -0.034 0.000 1.047 449 K CA 1.508 57.829 56.287 0.057 0.000 0.935 449 K CB -0.059 32.505 32.500 0.106 0.000 0.728 449 K HN 0.366 nan 8.250 nan 0.000 0.452 450 E N 0.687 120.873 120.200 -0.023 0.000 2.005 450 E HA -0.205 4.145 4.350 0.000 0.000 0.191 450 E C 1.853 178.408 176.600 -0.075 0.000 0.987 450 E CA 1.043 57.424 56.400 -0.032 0.000 0.814 450 E CB -0.338 29.358 29.700 -0.008 0.000 0.772 450 E HN 0.214 nan 8.360 nan 0.000 0.453 451 K N 0.986 121.328 120.400 -0.096 0.000 2.293 451 K HA -0.140 4.180 4.320 0.000 0.000 0.204 451 K C 2.001 178.494 176.600 -0.179 0.000 1.045 451 K CA 0.612 56.827 56.287 -0.120 0.000 0.933 451 K CB -0.032 32.396 32.500 -0.120 0.000 0.736 451 K HN 0.049 nan 8.250 nan 0.000 0.463 452 L N 0.148 121.224 121.223 -0.245 0.000 2.209 452 L HA 0.154 4.494 4.340 0.000 0.000 0.207 452 L C 0.986 177.776 176.870 -0.132 0.000 1.094 452 L CA 1.096 55.787 54.840 -0.248 0.000 0.790 452 L CB -1.258 40.607 42.059 -0.324 0.000 0.932 452 L HN 0.214 nan 8.230 nan 0.000 0.447 453 A N -0.188 122.574 122.820 -0.096 0.000 2.339 453 A HA 0.208 4.528 4.320 0.000 0.000 0.272 453 A C 1.491 179.044 177.584 -0.052 0.000 1.182 453 A CA 0.445 52.448 52.037 -0.058 0.000 0.819 453 A CB -0.805 18.171 19.000 -0.040 0.000 1.115 453 A HN 0.450 nan 8.150 nan 0.000 0.512 454 G N -1.210 107.568 108.800 -0.037 0.000 2.780 454 G HA2 -0.015 3.945 3.960 0.000 0.000 0.205 454 G HA3 -0.015 3.945 3.960 0.000 0.000 0.205 454 G C 0.297 175.179 174.900 -0.031 0.000 1.158 454 G CA 1.082 46.163 45.100 -0.031 0.000 0.812 454 G HN 0.760 nan 8.290 nan 0.000 0.521 455 D N 0.083 120.460 120.400 -0.039 0.000 2.994 455 D HA 0.283 4.923 4.640 0.000 0.000 0.240 455 D C 0.540 176.817 176.300 -0.038 0.000 1.195 455 D CA 0.014 53.993 54.000 -0.034 0.000 0.957 455 D CB -0.038 40.741 40.800 -0.035 0.000 1.105 455 D HN 0.104 nan 8.370 nan 0.000 0.477 456 E N -0.597 119.582 120.200 -0.034 0.000 2.100 456 E HA -0.019 4.332 4.350 0.000 0.000 0.252 456 E C -0.302 176.280 176.600 -0.029 0.000 1.526 456 E CA -0.215 56.165 56.400 -0.032 0.000 0.947 456 E CB 0.070 29.743 29.700 -0.045 0.000 1.510 456 E HN 0.212 nan 8.360 nan 0.000 0.472 457 K N 0.561 120.944 120.400 -0.028 0.000 2.358 457 K HA 0.362 4.682 4.320 0.000 0.000 0.197 457 K C 1.788 178.366 176.600 -0.037 0.000 1.025 457 K CA 0.100 56.371 56.287 -0.026 0.000 1.104 457 K CB 0.579 33.068 32.500 -0.019 0.000 0.855 457 K HN 0.365 nan 8.250 nan 0.000 0.531 458 I N 1.418 121.958 120.570 -0.050 0.000 2.546 458 I HA -0.180 3.990 4.170 0.000 0.000 0.255 458 I C 2.135 178.217 176.117 -0.059 0.000 1.163 458 I CA 1.141 62.402 61.300 -0.066 0.000 1.457 458 I CB 0.208 38.154 38.000 -0.090 0.000 1.092 458 I HN 0.334 nan 8.210 nan 0.000 0.434 459 Q N 0.036 119.805 119.800 -0.052 0.000 2.472 459 Q HA -0.085 4.255 4.340 0.000 0.000 0.208 459 Q C 1.737 177.717 176.000 -0.033 0.000 0.958 459 Q CA 0.960 56.736 55.803 -0.045 0.000 0.932 459 Q CB 0.230 28.943 28.738 -0.041 0.000 1.007 459 Q HN 0.441 nan 8.270 nan 0.000 0.508 460 S N -0.504 115.177 115.700 -0.031 0.000 2.446 460 S HA 0.056 4.526 4.470 0.000 0.000 0.225 460 S C 1.730 176.317 174.600 -0.022 0.000 1.016 460 S CA 0.518 58.705 58.200 -0.022 0.000 0.943 460 S CB 0.164 63.352 63.200 -0.020 0.000 0.786 460 S HN 0.529 nan 8.310 nan 0.000 0.508 461 A N 1.223 124.026 122.820 -0.029 0.000 1.854 461 A HA 0.046 4.366 4.320 0.000 0.000 0.214 461 A C 2.276 179.847 177.584 -0.023 0.000 1.192 461 A CA 1.305 53.325 52.037 -0.027 0.000 0.611 461 A CB -1.156 17.820 19.000 -0.040 0.000 0.832 461 A HN 0.315 nan 8.150 nan 0.000 0.442 462 V N 0.231 120.128 119.914 -0.029 0.000 2.287 462 V HA -0.222 3.898 4.120 0.000 0.000 0.248 462 V C 2.749 178.830 176.094 -0.021 0.000 1.053 462 V CA 2.607 64.892 62.300 -0.026 0.000 1.027 462 V CB -0.983 30.820 31.823 -0.033 0.000 0.646 462 V HN 0.619 nan 8.190 nan 0.000 0.447 463 A N -0.710 122.097 122.820 -0.021 0.000 1.948 463 A HA -0.255 4.065 4.320 0.000 0.000 0.220 463 A C 2.317 179.895 177.584 -0.010 0.000 1.177 463 A CA 2.920 54.948 52.037 -0.016 0.000 0.636 463 A CB -1.215 17.776 19.000 -0.015 0.000 0.815 463 A HN 0.634 nan 8.150 nan 0.000 0.449 464 T N -0.228 114.323 114.554 -0.005 0.000 2.732 464 T HA -0.089 4.261 4.350 0.000 0.000 0.261 464 T C 1.846 176.555 174.700 0.015 0.000 1.040 464 T CA 1.360 63.464 62.100 0.008 0.000 1.145 464 T CB -0.406 68.469 68.868 0.011 0.000 0.866 464 T HN 0.306 nan 8.240 nan 0.000 0.427 465 L N 1.699 122.929 121.223 0.011 0.000 2.046 465 L HA 0.026 4.367 4.340 0.000 0.000 0.208 465 L C 2.518 179.365 176.870 -0.039 0.000 1.077 465 L CA 1.711 56.560 54.840 0.016 0.000 0.747 465 L CB -0.718 41.350 42.059 0.016 0.000 0.896 465 L HN 0.086 nan 8.230 nan 0.000 0.432 466 R N -0.383 120.092 120.500 -0.042 0.000 2.103 466 R HA -0.248 4.092 4.340 0.000 0.000 0.242 466 R C 2.273 178.537 176.300 -0.060 0.000 1.142 466 R CA 2.027 58.090 56.100 -0.061 0.000 0.960 466 R CB -0.355 29.921 30.300 -0.039 0.000 0.858 466 R HN 0.673 nan 8.270 nan 0.000 0.439 467 E N 0.473 120.657 120.200 -0.027 0.000 2.017 467 E HA -0.267 4.083 4.350 0.000 0.000 0.193 467 E C 1.845 178.447 176.600 0.004 0.000 0.997 467 E CA 1.655 58.051 56.400 -0.007 0.000 0.804 467 E CB -0.163 29.542 29.700 0.009 0.000 0.757 467 E HN 0.450 nan 8.360 nan 0.000 0.448 468 E N -0.175 120.041 120.200 0.028 0.000 2.171 468 E HA -0.188 4.162 4.350 0.000 0.000 0.197 468 E C 1.996 178.597 176.600 0.002 0.000 0.997 468 E CA 1.341 57.799 56.400 0.098 0.000 0.810 468 E CB 0.138 29.965 29.700 0.212 0.000 0.738 468 E HN 0.180 nan 8.360 nan 0.000 0.467 469 V N 1.087 120.845 119.914 -0.259 0.000 2.283 469 V HA -0.198 3.922 4.120 0.000 0.000 0.243 469 V C 2.087 178.108 176.094 -0.122 0.000 1.039 469 V CA 2.042 64.035 62.300 -0.511 0.000 1.016 469 V CB -0.452 31.050 31.823 -0.535 0.000 0.650 469 V HN 0.293 nan 8.190 nan 0.000 0.449 470 E N 0.385 120.542 120.200 -0.071 0.000 2.153 470 E HA -0.204 4.146 4.350 0.000 0.000 0.194 470 E C 1.980 178.596 176.600 0.026 0.000 0.988 470 E CA 1.171 57.560 56.400 -0.018 0.000 0.811 470 E CB -0.239 29.448 29.700 -0.021 0.000 0.746 470 E HN 0.601 nan 8.360 nan 0.000 0.466 471 N N 0.634 119.370 118.700 0.060 0.000 2.171 471 N HA -0.128 4.612 4.740 0.000 0.000 0.184 471 N C 1.707 177.309 175.510 0.154 0.000 1.021 471 N CA 0.726 53.830 53.050 0.090 0.000 0.854 471 N CB -0.395 38.155 38.487 0.105 0.000 0.994 471 N HN 0.131 nan 8.380 nan 0.000 0.426 472 F N 2.154 122.155 119.950 0.084 0.000 2.134 472 F HA -0.067 4.460 4.527 0.000 0.000 0.299 472 F C 2.226 178.181 175.800 0.258 0.000 1.097 472 F CA 1.183 59.299 58.000 0.193 0.000 1.264 472 F CB -0.533 38.639 39.000 0.288 0.000 1.001 472 F HN 0.005 nan 8.300 nan 0.000 0.479 473 A N 0.433 123.259 122.820 0.010 0.000 1.835 473 A HA -0.215 4.105 4.320 0.000 0.000 0.215 473 A C 2.346 179.946 177.584 0.028 0.000 1.199 473 A CA 2.526 54.524 52.037 -0.066 0.000 0.615 473 A CB -1.662 17.320 19.000 -0.030 0.000 0.838 473 A HN 0.529 nan 8.150 nan 0.000 0.444 474 S N 0.550 116.251 115.700 0.003 0.000 2.512 474 S HA -0.185 4.285 4.470 0.000 0.000 0.253 474 S C 1.075 175.650 174.600 -0.041 0.000 0.984 474 S CA 1.402 59.594 58.200 -0.014 0.000 0.962 474 S CB -0.774 62.416 63.200 -0.017 0.000 0.747 474 S HN 0.601 nan 8.310 nan 0.000 0.525 475 N N 0.519 119.171 118.700 -0.080 0.000 2.398 475 N HA 0.259 4.999 4.740 0.000 0.000 0.188 475 N C -0.649 174.599 175.510 -0.436 0.000 1.122 475 N CA 0.319 53.213 53.050 -0.260 0.000 0.866 475 N CB -0.084 38.180 38.487 -0.372 0.000 0.970 475 N HN 0.441 nan 8.380 nan 0.000 0.462 476 F N 0.306 120.144 119.950 -0.188 0.000 2.575 476 F HA 0.328 4.855 4.527 0.000 0.000 0.330 476 F C 1.120 176.837 175.800 -0.138 0.000 1.056 476 F CA -1.301 56.601 58.000 -0.164 0.000 0.964 476 F CB 0.831 39.712 39.000 -0.199 0.000 1.258 476 F HN -0.238 nan 8.300 nan 0.000 0.484 477 S N 1.241 116.993 115.700 0.088 0.000 2.600 477 S HA 0.535 5.005 4.470 0.000 0.000 0.265 477 S C -0.902 173.653 174.600 -0.075 0.000 1.325 477 S CA -0.524 57.673 58.200 -0.006 0.000 1.002 477 S CB 1.254 64.454 63.200 -0.000 0.000 0.921 477 S HN 0.623 nan 8.310 nan 0.000 0.554 478 L N 1.694 122.834 121.223 -0.138 0.000 2.518 478 L HA 0.545 4.885 4.340 0.000 0.000 0.262 478 L C -2.736 174.001 176.870 -0.221 0.000 0.982 478 L CA -1.577 53.088 54.840 -0.292 0.000 0.873 478 L CB 0.701 42.568 42.059 -0.320 0.000 1.198 478 L HN 0.556 nan 8.230 nan 0.000 0.427 479 P HA 0.558 nan 4.420 nan 0.000 0.269 479 P C 0.169 177.433 177.300 -0.060 0.000 1.205 479 P CA 0.612 63.669 63.100 -0.073 0.000 0.780 479 P CB 0.522 32.224 31.700 0.003 0.000 0.858 480 G N -0.486 108.296 108.800 -0.030 0.000 2.293 480 G HA2 0.035 3.995 3.960 0.000 0.000 0.282 480 G HA3 0.035 3.995 3.960 0.000 0.000 0.282 480 G C -1.580 173.285 174.900 -0.059 0.000 1.299 480 G CA -0.961 44.123 45.100 -0.026 0.000 1.018 480 G HN 0.522 nan 8.290 nan 0.000 0.478 481 L N 1.466 122.630 121.223 -0.099 0.000 2.319 481 L HA 0.341 4.681 4.340 0.000 0.000 0.280 481 L C -0.936 175.879 176.870 -0.092 0.000 1.099 481 L CA -1.466 53.272 54.840 -0.170 0.000 0.828 481 L CB 0.761 42.563 42.059 -0.429 0.000 1.150 481 L HN 0.408 nan 8.230 nan 0.000 0.442 482 P HA -0.159 nan 4.420 nan 0.000 0.206 482 P C -0.525 176.790 177.300 0.024 0.000 1.142 482 P CA 1.346 64.433 63.100 -0.022 0.000 0.946 482 P CB 0.189 31.873 31.700 -0.026 0.000 0.777 483 D N -2.956 117.465 120.400 0.034 0.000 2.736 483 D HA 0.326 4.966 4.640 0.000 0.000 0.243 483 D C -0.357 176.032 176.300 0.148 0.000 1.304 483 D CA -0.548 53.526 54.000 0.124 0.000 0.934 483 D CB 0.553 41.410 40.800 0.094 0.000 1.382 483 D HN -0.202 nan 8.370 nan 0.000 0.571 484 F N 0.000 119.978 119.950 0.047 0.000 2.286 484 F HA 0.000 4.527 4.527 0.000 0.000 0.279 484 F CA 0.000 58.051 58.000 0.086 0.000 1.383 484 F CB 0.000 39.086 39.000 0.143 0.000 1.145 484 F HN 0.000 nan 8.300 nan 0.000 0.574