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 1mkm_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMNTLKKAFE ILDFIVKNPG DVSVSEIAEK FNMSVSNAYK YMVVLEEKGF DATA SEQUENCE VLRKKDKRYV PGYKLIEYGS FVLRRFNIRD IAHDHLVDIM KRTGETVHLI DATA SEQUENCE LKDGFEGVYI DKVEGEQSIP MVSRLGMKVD LYSTASGKSI LAFVPEKELK DATA SEQUENCE EYLKIVELKP KTPNTITNPR VLKRELEKIR KRGYAVDNEE NEIGIMCVGV DATA SEQUENCE PIFDHNGYPV AGVSISGVAR KFTEEKIEEY SDVLKEKAEE ISRKLGY 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.338 175.328 0.017 0.000 0.993 0 H CA 0.000 56.057 56.048 0.015 0.000 1.023 0 H CB 0.000 29.768 29.762 0.010 0.000 1.292 1 M N 1.161 120.449 119.600 -0.521 0.000 2.514 1 M HA -0.098 4.381 4.480 -0.001 0.000 0.259 1 M C 0.185 176.469 176.300 -0.028 0.000 1.073 1 M CA 1.540 56.718 55.300 -0.203 0.000 1.049 1 M CB -0.406 32.025 32.600 -0.282 0.000 1.392 1 M HN 0.319 nan 8.290 nan 0.000 0.466 2 N N -0.382 118.312 118.700 -0.011 0.000 2.535 2 N HA -0.036 4.704 4.740 -0.001 0.000 0.203 2 N C 1.008 176.566 175.510 0.080 0.000 1.301 2 N CA 0.490 53.562 53.050 0.035 0.000 0.859 2 N CB -0.261 38.241 38.487 0.025 0.000 1.055 2 N HN 0.192 nan 8.380 nan 0.000 0.457 3 T N 0.504 115.118 114.554 0.100 0.000 2.803 3 T HA -0.084 4.266 4.350 -0.001 0.000 0.269 3 T C 1.817 176.606 174.700 0.149 0.000 1.052 3 T CA 0.704 62.890 62.100 0.142 0.000 1.136 3 T CB -0.149 68.780 68.868 0.101 0.000 0.864 3 T HN 0.294 nan 8.240 nan 0.000 0.467 4 L N 0.572 121.862 121.223 0.111 0.000 2.021 4 L HA -0.241 4.099 4.340 -0.001 0.000 0.215 4 L C 2.704 179.710 176.870 0.227 0.000 1.074 4 L CA 1.644 56.575 54.840 0.153 0.000 0.760 4 L CB -0.588 41.581 42.059 0.184 0.000 0.889 4 L HN 0.248 nan 8.230 nan 0.000 0.433 5 K N 0.080 120.583 120.400 0.171 0.000 2.009 5 K HA -0.264 4.055 4.320 -0.001 0.000 0.210 5 K C 2.208 178.854 176.600 0.076 0.000 1.049 5 K CA 1.741 58.118 56.287 0.149 0.000 0.929 5 K CB -0.199 32.352 32.500 0.085 0.000 0.714 5 K HN 0.006 nan 8.250 nan 0.000 0.440 6 K N 1.208 121.614 120.400 0.011 0.000 2.074 6 K HA -0.173 4.146 4.320 -0.001 0.000 0.209 6 K C 1.836 178.218 176.600 -0.364 0.000 1.048 6 K CA 1.782 57.955 56.287 -0.189 0.000 0.926 6 K CB -0.564 31.822 32.500 -0.190 0.000 0.713 6 K HN 0.191 nan 8.250 nan 0.000 0.444 7 A N -0.167 122.567 122.820 -0.143 0.000 1.873 7 A HA -0.137 4.183 4.320 -0.001 0.000 0.218 7 A C 2.077 179.407 177.584 -0.424 0.000 1.193 7 A CA 1.846 53.736 52.037 -0.244 0.000 0.629 7 A CB -1.009 17.828 19.000 -0.272 0.000 0.826 7 A HN 0.376 nan 8.150 nan 0.000 0.447 8 F N 0.095 119.974 119.950 -0.118 0.000 2.699 8 F HA 0.013 4.540 4.527 -0.001 0.000 0.298 8 F C 2.272 178.017 175.800 -0.091 0.000 1.154 8 F CA 1.229 59.166 58.000 -0.105 0.000 1.457 8 F CB -0.169 38.790 39.000 -0.067 0.000 1.106 8 F HN 0.359 nan 8.300 nan 0.000 0.585 9 E N 0.025 120.205 120.200 -0.033 0.000 2.102 9 E HA -0.032 4.318 4.350 -0.001 0.000 0.190 9 E C 2.327 178.852 176.600 -0.125 0.000 0.971 9 E CA 0.505 56.893 56.400 -0.019 0.000 0.821 9 E CB 0.013 29.705 29.700 -0.013 0.000 0.777 9 E HN 0.334 nan 8.360 nan 0.000 0.460 10 I N 1.008 121.264 120.570 -0.523 0.000 2.179 10 I HA -0.245 3.925 4.170 -0.001 0.000 0.242 10 I C 2.490 178.567 176.117 -0.067 0.000 1.088 10 I CA 0.631 61.623 61.300 -0.513 0.000 1.357 10 I CB -0.188 37.374 38.000 -0.730 0.000 1.051 10 I HN 0.164 nan 8.210 nan 0.000 0.409 11 L N 1.112 122.263 121.223 -0.121 0.000 1.994 11 L HA -0.276 4.063 4.340 -0.001 0.000 0.208 11 L C 2.282 179.192 176.870 0.066 0.000 1.071 11 L CA 2.054 56.870 54.840 -0.040 0.000 0.745 11 L CB -0.927 41.063 42.059 -0.114 0.000 0.892 11 L HN 0.297 nan 8.230 nan 0.000 0.431 12 D N -1.288 119.180 120.400 0.112 0.000 2.190 12 D HA -0.303 4.337 4.640 -0.001 0.000 0.200 12 D C 2.088 178.491 176.300 0.173 0.000 0.992 12 D CA 1.488 55.576 54.000 0.147 0.000 0.854 12 D CB -0.096 40.801 40.800 0.161 0.000 0.936 12 D HN 0.451 nan 8.370 nan 0.000 0.462 13 F N 1.413 121.411 119.950 0.080 0.000 2.163 13 F HA -0.018 4.509 4.527 -0.001 0.000 0.297 13 F C 2.179 178.024 175.800 0.075 0.000 1.094 13 F CA 0.899 58.962 58.000 0.105 0.000 1.290 13 F CB -0.408 38.715 39.000 0.206 0.000 1.017 13 F HN -0.098 nan 8.300 nan 0.000 0.483 14 I N -0.729 119.729 120.570 -0.188 0.000 2.394 14 I HA -0.226 3.944 4.170 -0.001 0.000 0.251 14 I C 2.292 178.296 176.117 -0.188 0.000 1.136 14 I CA 0.742 61.868 61.300 -0.289 0.000 1.425 14 I CB -0.592 37.361 38.000 -0.078 0.000 1.079 14 I HN 0.007 nan 8.210 nan 0.000 0.425 15 V N 0.953 120.822 119.914 -0.076 0.000 2.358 15 V HA -0.204 3.915 4.120 -0.001 0.000 0.246 15 V C 2.162 178.227 176.094 -0.048 0.000 1.047 15 V CA 1.642 63.927 62.300 -0.025 0.000 1.035 15 V CB -0.422 31.424 31.823 0.039 0.000 0.658 15 V HN 0.342 nan 8.190 nan 0.000 0.452 16 K N 0.248 120.610 120.400 -0.064 0.000 2.404 16 K HA 0.113 4.433 4.320 -0.001 0.000 0.194 16 K C 0.533 177.066 176.600 -0.112 0.000 1.023 16 K CA -0.106 56.155 56.287 -0.045 0.000 1.094 16 K CB -0.590 31.923 32.500 0.022 0.000 0.841 16 K HN 0.416 nan 8.250 nan 0.000 0.523 17 N N 2.431 120.973 118.700 -0.262 0.000 2.408 17 N HA 0.112 4.852 4.740 -0.001 0.000 0.257 17 N C -2.716 172.699 175.510 -0.159 0.000 1.064 17 N CA -1.643 51.215 53.050 -0.320 0.000 0.952 17 N CB 0.860 38.915 38.487 -0.720 0.000 1.093 17 N HN -0.177 nan 8.380 nan 0.000 0.490 18 P HA 0.256 nan 4.420 nan 0.000 0.271 18 P C 0.451 177.728 177.300 -0.038 0.000 1.233 18 P CA 0.325 63.400 63.100 -0.042 0.000 0.764 18 P CB 0.709 32.399 31.700 -0.016 0.000 0.825 19 G N 3.589 112.371 108.800 -0.029 0.000 2.481 19 G HA2 -0.062 3.898 3.960 -0.001 0.000 0.230 19 G HA3 -0.062 3.898 3.960 -0.001 0.000 0.230 19 G C -0.989 173.900 174.900 -0.018 0.000 1.210 19 G CA 0.091 45.182 45.100 -0.015 0.000 0.936 19 G HN 0.690 nan 8.290 nan 0.000 0.583 20 D N -1.599 118.802 120.400 0.002 0.000 2.714 20 D HA 0.793 5.433 4.640 -0.001 0.000 0.278 20 D C -0.721 175.611 176.300 0.054 0.000 1.102 20 D CA -0.280 53.736 54.000 0.025 0.000 1.108 20 D CB 1.628 42.454 40.800 0.043 0.000 1.444 20 D HN 1.450 nan 8.370 nan 0.000 0.568 21 V N -0.311 119.674 119.914 0.118 0.000 2.932 21 V HA 0.606 4.726 4.120 -0.001 0.000 0.307 21 V C -0.984 175.260 176.094 0.250 0.000 1.147 21 V CA -0.285 62.116 62.300 0.169 0.000 0.951 21 V CB 1.878 33.818 31.823 0.194 0.000 1.031 21 V HN 0.991 nan 8.190 nan 0.000 0.426 22 S N 4.162 119.981 115.700 0.197 0.000 2.646 22 S HA 0.455 4.925 4.470 -0.001 0.000 0.276 22 S C 1.337 176.038 174.600 0.169 0.000 1.222 22 S CA 0.006 58.330 58.200 0.206 0.000 1.014 22 S CB 1.504 64.773 63.200 0.115 0.000 0.991 22 S HN 1.807 nan 8.310 nan 0.000 0.533 23 V N -0.097 119.911 119.914 0.157 0.000 2.324 23 V HA -0.149 3.970 4.120 -0.001 0.000 0.250 23 V C 2.539 178.590 176.094 -0.072 0.000 1.060 23 V CA 2.349 64.601 62.300 -0.080 0.000 1.042 23 V CB -1.858 29.737 31.823 -0.380 0.000 0.650 23 V HN 0.997 nan 8.190 nan 0.000 0.450 24 S N 0.699 116.395 115.700 -0.006 0.000 2.365 24 S HA -0.309 4.161 4.470 -0.001 0.000 0.225 24 S C 1.991 176.600 174.600 0.014 0.000 1.039 24 S CA 2.232 60.438 58.200 0.010 0.000 1.033 24 S CB -0.578 62.643 63.200 0.035 0.000 0.887 24 S HN 0.828 nan 8.310 nan 0.000 0.447 25 E N 0.365 120.589 120.200 0.040 0.000 2.072 25 E HA -0.052 4.298 4.350 -0.001 0.000 0.191 25 E C 2.144 178.765 176.600 0.035 0.000 0.985 25 E CA 1.377 57.805 56.400 0.046 0.000 0.801 25 E CB -0.241 29.515 29.700 0.094 0.000 0.750 25 E HN 0.562 nan 8.360 nan 0.000 0.452 26 I N 1.157 121.764 120.570 0.062 0.000 2.179 26 I HA -0.279 3.891 4.170 -0.001 0.000 0.242 26 I C 2.578 178.741 176.117 0.077 0.000 1.088 26 I CA 0.858 62.216 61.300 0.097 0.000 1.357 26 I CB -0.385 37.640 38.000 0.041 0.000 1.051 26 I HN 0.103 nan 8.210 nan 0.000 0.409 27 A N 0.752 123.578 122.820 0.009 0.000 1.859 27 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 27 A C 2.159 179.740 177.584 -0.004 0.000 1.198 27 A CA 2.004 54.045 52.037 0.006 0.000 0.629 27 A CB -0.818 18.177 19.000 -0.008 0.000 0.830 27 A HN 0.461 nan 8.150 nan 0.000 0.446 28 E N -0.876 119.308 120.200 -0.026 0.000 2.209 28 E HA -0.234 4.115 4.350 -0.001 0.000 0.196 28 E C 2.005 178.528 176.600 -0.129 0.000 0.993 28 E CA 1.413 57.779 56.400 -0.057 0.000 0.819 28 E CB -0.073 29.600 29.700 -0.045 0.000 0.745 28 E HN 0.579 nan 8.360 nan 0.000 0.477 29 K N 0.431 120.722 120.400 -0.181 0.000 2.076 29 K HA -0.061 4.259 4.320 -0.001 0.000 0.204 29 K C 0.450 176.664 176.600 -0.644 0.000 1.051 29 K CA 1.025 57.037 56.287 -0.458 0.000 0.949 29 K CB 0.082 32.220 32.500 -0.604 0.000 0.726 29 K HN -0.029 nan 8.250 nan 0.000 0.443 30 F N 1.719 121.550 119.950 -0.198 0.000 2.942 30 F HA 0.342 4.869 4.527 -0.001 0.000 0.324 30 F C -0.486 175.237 175.800 -0.128 0.000 1.265 30 F CA -0.776 57.115 58.000 -0.182 0.000 1.255 30 F CB -0.710 38.148 39.000 -0.237 0.000 1.048 30 F HN 0.061 nan 8.300 nan 0.000 0.512 31 N N 3.413 122.104 118.700 -0.016 0.000 2.717 31 N HA -0.207 4.533 4.740 -0.001 0.000 0.298 31 N C -0.760 174.765 175.510 0.026 0.000 1.128 31 N CA 0.511 53.558 53.050 -0.005 0.000 0.778 31 N CB -0.262 38.217 38.487 -0.013 0.000 0.972 31 N HN 0.595 nan 8.380 nan 0.000 0.573 32 M N -1.093 118.523 119.600 0.026 0.000 2.694 32 M HA 0.260 4.739 4.480 -0.001 0.000 0.276 32 M C -0.492 175.830 176.300 0.037 0.000 1.167 32 M CA -1.055 54.269 55.300 0.039 0.000 0.849 32 M CB 1.230 33.861 32.600 0.053 0.000 1.705 32 M HN 0.058 nan 8.290 nan 0.000 0.504 33 S N 0.572 116.301 115.700 0.048 0.000 2.579 33 S HA 0.329 4.799 4.470 -0.001 0.000 0.275 33 S C 0.906 175.543 174.600 0.062 0.000 1.345 33 S CA -0.505 57.726 58.200 0.053 0.000 1.031 33 S CB 1.325 64.561 63.200 0.060 0.000 0.892 33 S HN 0.605 nan 8.310 nan 0.000 0.529 34 V N 2.243 122.196 119.914 0.064 0.000 2.380 34 V HA -0.190 3.930 4.120 -0.001 0.000 0.251 34 V C 2.885 179.077 176.094 0.162 0.000 1.063 34 V CA 2.347 64.684 62.300 0.062 0.000 1.055 34 V CB -1.336 30.551 31.823 0.108 0.000 0.657 34 V HN 1.069 nan 8.190 nan 0.000 0.455 35 S N 0.768 116.583 115.700 0.192 0.000 2.359 35 S HA -0.270 4.199 4.470 -0.001 0.000 0.223 35 S C 1.753 176.476 174.600 0.205 0.000 1.039 35 S CA 2.496 60.831 58.200 0.224 0.000 1.042 35 S CB -0.460 62.815 63.200 0.125 0.000 0.915 35 S HN 0.737 nan 8.310 nan 0.000 0.439 36 N N 1.144 119.929 118.700 0.142 0.000 2.409 36 N HA 0.232 4.972 4.740 -0.001 0.000 0.179 36 N C 1.697 177.331 175.510 0.206 0.000 1.032 36 N CA 0.878 54.016 53.050 0.146 0.000 0.898 36 N CB -0.398 38.170 38.487 0.136 0.000 0.971 36 N HN 0.481 nan 8.380 nan 0.000 0.441 37 A N 0.021 122.915 122.820 0.123 0.000 1.902 37 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 37 A C 1.577 179.183 177.584 0.036 0.000 1.181 37 A CA 1.050 53.110 52.037 0.039 0.000 0.623 37 A CB -0.905 18.027 19.000 -0.113 0.000 0.818 37 A HN 0.283 nan 8.150 nan 0.000 0.443 38 Y N 0.102 120.452 120.300 0.082 0.000 2.315 38 Y HA -0.204 4.346 4.550 -0.001 0.000 0.288 38 Y C 2.376 178.300 175.900 0.040 0.000 1.154 38 Y CA 1.761 59.901 58.100 0.066 0.000 1.229 38 Y CB -0.279 38.220 38.460 0.064 0.000 0.980 38 Y HN 0.322 nan 8.280 nan 0.000 0.540 39 K N -0.924 119.577 120.400 0.169 0.000 2.026 39 K HA -0.224 4.096 4.320 -0.001 0.000 0.208 39 K C 1.737 178.289 176.600 -0.080 0.000 1.048 39 K CA 1.930 58.215 56.287 -0.003 0.000 0.929 39 K CB -0.347 32.078 32.500 -0.124 0.000 0.713 39 K HN 0.269 nan 8.250 nan 0.000 0.439 40 Y N -0.221 120.036 120.300 -0.070 0.000 2.184 40 Y HA -0.139 4.411 4.550 -0.001 0.000 0.290 40 Y C 2.305 178.121 175.900 -0.141 0.000 1.129 40 Y CA 0.783 58.799 58.100 -0.139 0.000 1.144 40 Y CB -0.147 38.188 38.460 -0.208 0.000 0.995 40 Y HN 0.014 nan 8.280 nan 0.000 0.513 41 M N -0.651 118.960 119.600 0.018 0.000 2.213 41 M HA -0.164 4.316 4.480 -0.001 0.000 0.263 41 M C 2.356 178.692 176.300 0.059 0.000 1.062 41 M CA 1.009 56.239 55.300 -0.116 0.000 1.105 41 M CB -1.347 31.039 32.600 -0.357 0.000 1.385 41 M HN 0.296 nan 8.290 nan 0.000 0.417 42 V N -0.080 119.917 119.914 0.138 0.000 2.358 42 V HA -0.155 3.965 4.120 -0.001 0.000 0.246 42 V C 2.295 178.448 176.094 0.098 0.000 1.047 42 V CA 1.339 63.735 62.300 0.161 0.000 1.035 42 V CB -0.092 31.821 31.823 0.150 0.000 0.658 42 V HN 0.224 nan 8.190 nan 0.000 0.452 43 V N 0.096 120.037 119.914 0.046 0.000 2.379 43 V HA -0.200 3.920 4.120 -0.001 0.000 0.245 43 V C 2.433 178.563 176.094 0.060 0.000 1.044 43 V CA 2.162 64.478 62.300 0.027 0.000 1.036 43 V CB -0.566 31.233 31.823 -0.040 0.000 0.664 43 V HN 0.490 nan 8.190 nan 0.000 0.453 44 L N -0.030 121.214 121.223 0.036 0.000 2.079 44 L HA -0.229 4.111 4.340 -0.001 0.000 0.210 44 L C 2.603 179.578 176.870 0.175 0.000 1.081 44 L CA 2.080 56.970 54.840 0.083 0.000 0.752 44 L CB -0.510 41.543 42.059 -0.010 0.000 0.896 44 L HN 0.457 nan 8.230 nan 0.000 0.433 45 E N 0.544 120.836 120.200 0.154 0.000 2.047 45 E HA -0.287 4.063 4.350 -0.001 0.000 0.191 45 E C 2.032 178.717 176.600 0.141 0.000 0.987 45 E CA 1.339 57.849 56.400 0.185 0.000 0.799 45 E CB 0.111 29.963 29.700 0.253 0.000 0.752 45 E HN 0.471 nan 8.360 nan 0.000 0.449 46 E N 0.593 120.868 120.200 0.124 0.000 2.204 46 E HA -0.183 4.166 4.350 -0.001 0.000 0.195 46 E C 1.606 178.265 176.600 0.099 0.000 0.990 46 E CA 1.273 57.733 56.400 0.099 0.000 0.821 46 E CB 0.102 29.851 29.700 0.081 0.000 0.750 46 E HN 0.001 nan 8.360 nan 0.000 0.477 47 K N -0.627 119.854 120.400 0.135 0.000 2.400 47 K HA 0.141 4.461 4.320 -0.001 0.000 0.194 47 K C 1.194 177.751 176.600 -0.072 0.000 1.033 47 K CA 0.757 57.128 56.287 0.139 0.000 1.021 47 K CB 0.537 33.272 32.500 0.393 0.000 0.808 47 K HN 0.354 nan 8.250 nan 0.000 0.505 48 G N 0.978 109.752 108.800 -0.043 0.000 2.157 48 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.248 48 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.248 48 G C 0.705 175.359 174.900 -0.410 0.000 0.979 48 G CA 0.059 45.034 45.100 -0.209 0.000 0.650 48 G HN 0.265 nan 8.290 nan 0.000 0.529 49 F N 0.022 119.876 119.950 -0.160 0.000 2.407 49 F HA 0.369 4.896 4.527 -0.000 0.000 0.299 49 F C 1.476 177.234 175.800 -0.071 0.000 1.097 49 F CA 1.160 59.070 58.000 -0.151 0.000 1.422 49 F CB 0.354 39.288 39.000 -0.110 0.000 1.067 49 F HN 0.143 nan 8.300 nan 0.000 0.539 50 V N 0.370 120.367 119.914 0.138 0.000 2.962 50 V HA 0.433 4.553 4.120 -0.001 0.000 0.313 50 V C -1.222 174.972 176.094 0.168 0.000 1.099 50 V CA -1.084 61.310 62.300 0.156 0.000 0.971 50 V CB 2.695 34.629 31.823 0.186 0.000 1.028 50 V HN -0.227 nan 8.190 nan 0.000 0.430 51 L N 3.196 124.520 121.223 0.168 0.000 2.341 51 L HA 0.647 4.986 4.340 -0.001 0.000 0.278 51 L C -0.236 176.680 176.870 0.077 0.000 1.005 51 L CA -0.235 54.674 54.840 0.116 0.000 0.818 51 L CB 1.540 43.645 42.059 0.076 0.000 1.259 51 L HN 0.678 nan 8.230 nan 0.000 0.418 52 R N 3.885 124.377 120.500 -0.013 0.000 2.294 52 R HA 0.439 4.779 4.340 -0.001 0.000 0.319 52 R C -0.501 175.706 176.300 -0.155 0.000 0.984 52 R CA -0.612 55.345 56.100 -0.239 0.000 0.861 52 R CB 0.881 30.973 30.300 -0.346 0.000 1.104 52 R HN 0.634 nan 8.270 nan 0.000 0.451 53 K N 2.393 122.688 120.400 -0.175 0.000 2.138 53 K HA 0.040 4.360 4.320 -0.001 0.000 0.251 53 K C 0.842 177.390 176.600 -0.088 0.000 1.015 53 K CA -0.335 55.894 56.287 -0.097 0.000 0.917 53 K CB 0.850 33.306 32.500 -0.074 0.000 1.021 53 K HN 0.454 nan 8.250 nan 0.000 0.485 54 K N 1.253 121.623 120.400 -0.051 0.000 2.152 54 K HA -0.156 4.163 4.320 -0.001 0.000 0.206 54 K C 0.820 177.397 176.600 -0.038 0.000 1.048 54 K CA 1.808 58.072 56.287 -0.037 0.000 0.933 54 K CB 0.054 32.540 32.500 -0.023 0.000 0.721 54 K HN 0.619 nan 8.250 nan 0.000 0.447 55 D N 0.185 120.562 120.400 -0.039 0.000 2.324 55 D HA -0.079 4.561 4.640 -0.001 0.000 0.235 55 D C -0.115 176.158 176.300 -0.044 0.000 1.095 55 D CA 0.307 54.289 54.000 -0.029 0.000 0.871 55 D CB 0.141 40.931 40.800 -0.017 0.000 0.906 55 D HN 0.121 nan 8.370 nan 0.000 0.522 56 K N -0.437 119.910 120.400 -0.087 0.000 3.426 56 K HA -0.167 4.152 4.320 -0.001 0.000 0.315 56 K C 0.068 176.528 176.600 -0.233 0.000 1.293 56 K CA 0.763 56.963 56.287 -0.145 0.000 0.955 56 K CB -0.633 31.846 32.500 -0.035 0.000 1.238 56 K HN 0.267 nan 8.250 nan 0.000 0.441 57 R N 0.237 120.640 120.500 -0.161 0.000 2.528 57 R HA 0.309 4.649 4.340 -0.001 0.000 0.271 57 R C -0.019 176.173 176.300 -0.180 0.000 1.056 57 R CA -0.122 55.931 56.100 -0.078 0.000 1.117 57 R CB 0.234 30.534 30.300 -0.000 0.000 1.085 57 R HN 0.001 nan 8.270 nan 0.000 0.530 58 Y N -0.475 119.840 120.300 0.024 0.000 2.387 58 Y HA 0.437 4.986 4.550 -0.000 0.000 0.336 58 Y C 0.333 176.237 175.900 0.007 0.000 1.067 58 Y CA -0.602 57.512 58.100 0.022 0.000 1.114 58 Y CB 1.932 40.408 38.460 0.026 0.000 1.208 58 Y HN 0.116 nan 8.280 nan 0.000 0.458 59 V N 4.602 124.618 119.914 0.170 0.000 3.007 59 V HA 0.482 4.602 4.120 -0.001 0.000 0.311 59 V C -2.325 173.825 176.094 0.093 0.000 1.120 59 V CA -2.609 59.745 62.300 0.090 0.000 0.980 59 V CB 2.864 34.716 31.823 0.048 0.000 1.033 59 V HN 0.572 nan 8.190 nan 0.000 0.429 60 P HA 0.147 nan 4.420 nan 0.000 0.266 60 P C 0.008 177.335 177.300 0.045 0.000 1.195 60 P CA 0.411 63.541 63.100 0.050 0.000 0.768 60 P CB 0.692 32.408 31.700 0.028 0.000 0.838 61 G N 1.504 110.317 108.800 0.022 0.000 2.525 61 G HA2 0.213 4.173 3.960 -0.001 0.000 0.287 61 G HA3 0.213 4.173 3.960 -0.001 0.000 0.287 61 G C 0.282 175.145 174.900 -0.061 0.000 1.350 61 G CA -0.455 44.641 45.100 -0.007 0.000 1.039 61 G HN 0.592 nan 8.290 nan 0.000 0.513 62 Y N -1.190 119.044 120.300 -0.110 0.000 2.490 62 Y HA 0.242 4.791 4.550 -0.000 0.000 0.285 62 Y C 2.408 178.186 175.900 -0.205 0.000 1.117 62 Y CA 0.894 58.923 58.100 -0.118 0.000 1.262 62 Y CB -0.110 38.295 38.460 -0.093 0.000 1.043 62 Y HN 0.393 nan 8.280 nan 0.000 0.553 63 K N 1.508 120.982 120.400 -1.542 0.000 2.032 63 K HA -0.215 4.105 4.320 -0.001 0.000 0.218 63 K C 1.761 177.796 176.600 -0.941 0.000 1.054 63 K CA 2.182 57.568 56.287 -1.502 0.000 0.941 63 K CB -0.966 30.449 32.500 -1.807 0.000 0.720 63 K HN 0.398 nan 8.250 nan 0.000 0.449 64 L N 0.791 121.635 121.223 -0.633 0.000 2.043 64 L HA -0.150 4.190 4.340 -0.001 0.000 0.212 64 L C 2.252 179.095 176.870 -0.046 0.000 1.075 64 L CA 1.651 56.374 54.840 -0.195 0.000 0.752 64 L CB -0.624 41.433 42.059 -0.004 0.000 0.891 64 L HN 0.309 nan 8.230 nan 0.000 0.432 65 I N -1.039 119.490 120.570 -0.068 0.000 2.179 65 I HA -0.321 3.849 4.170 -0.001 0.000 0.242 65 I C 2.519 178.679 176.117 0.071 0.000 1.088 65 I CA 1.567 62.883 61.300 0.027 0.000 1.357 65 I CB -0.395 37.632 38.000 0.046 0.000 1.051 65 I HN 0.386 nan 8.210 nan 0.000 0.409 66 E N 0.491 120.725 120.200 0.056 0.000 2.077 66 E HA -0.248 4.101 4.350 -0.001 0.000 0.193 66 E C 2.310 179.156 176.600 0.410 0.000 0.989 66 E CA 1.425 57.934 56.400 0.183 0.000 0.800 66 E CB -0.035 29.796 29.700 0.218 0.000 0.746 66 E HN 0.411 nan 8.360 nan 0.000 0.452 67 Y N 0.250 120.650 120.300 0.167 0.000 2.181 67 Y HA -0.053 4.497 4.550 -0.001 0.000 0.288 67 Y C 2.531 178.544 175.900 0.187 0.000 1.146 67 Y CA 1.174 59.393 58.100 0.199 0.000 1.164 67 Y CB -1.221 37.302 38.460 0.106 0.000 0.982 67 Y HN 0.176 nan 8.280 nan 0.000 0.515 68 G N -0.924 108.055 108.800 0.298 0.000 2.446 68 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.217 68 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.217 68 G C 1.985 176.979 174.900 0.157 0.000 1.168 68 G CA 1.345 46.563 45.100 0.197 0.000 0.771 68 G HN 0.396 nan 8.290 nan 0.000 0.551 69 S N 0.469 116.244 115.700 0.124 0.000 2.368 69 S HA -0.058 4.412 4.470 -0.001 0.000 0.225 69 S C 1.977 176.579 174.600 0.003 0.000 1.030 69 S CA 0.962 59.176 58.200 0.024 0.000 0.999 69 S CB -0.416 62.748 63.200 -0.061 0.000 0.844 69 S HN 0.375 nan 8.310 nan 0.000 0.459 70 F N 1.334 121.305 119.950 0.035 0.000 2.134 70 F HA -0.143 4.384 4.527 -0.001 0.000 0.299 70 F C 2.347 178.095 175.800 -0.085 0.000 1.097 70 F CA 0.923 58.917 58.000 -0.012 0.000 1.264 70 F CB -0.370 38.635 39.000 0.009 0.000 1.001 70 F HN 0.024 nan 8.300 nan 0.000 0.479 71 V N -0.056 119.933 119.914 0.125 0.000 2.323 71 V HA -0.269 3.850 4.120 -0.001 0.000 0.244 71 V C 2.243 178.210 176.094 -0.211 0.000 1.041 71 V CA 1.444 63.713 62.300 -0.051 0.000 1.025 71 V CB -0.663 31.180 31.823 0.033 0.000 0.656 71 V HN 0.286 nan 8.190 nan 0.000 0.451 72 L N -0.171 121.041 121.223 -0.018 0.000 2.127 72 L HA -0.185 4.154 4.340 -0.001 0.000 0.211 72 L C 2.683 179.512 176.870 -0.068 0.000 1.089 72 L CA 1.592 56.466 54.840 0.057 0.000 0.757 72 L CB -0.527 41.601 42.059 0.115 0.000 0.899 72 L HN 0.247 nan 8.230 nan 0.000 0.434 73 R N 0.439 120.883 120.500 -0.094 0.000 2.293 73 R HA -0.127 4.213 4.340 -0.001 0.000 0.219 73 R C 1.996 178.208 176.300 -0.147 0.000 1.091 73 R CA 0.866 56.911 56.100 -0.092 0.000 1.004 73 R CB 0.024 30.272 30.300 -0.087 0.000 0.865 73 R HN 0.375 nan 8.270 nan 0.000 0.469 74 R N -0.857 119.430 120.500 -0.355 0.000 2.297 74 R HA 0.035 4.375 4.340 -0.001 0.000 0.197 74 R C -0.166 175.888 176.300 -0.409 0.000 0.943 74 R CA 0.283 56.120 56.100 -0.438 0.000 1.038 74 R CB 0.310 30.242 30.300 -0.613 0.000 0.957 74 R HN 0.110 nan 8.270 nan 0.000 0.484 75 F N 3.016 122.989 119.950 0.038 0.000 2.310 75 F HA 0.151 4.677 4.527 -0.001 0.000 0.365 75 F C 1.071 176.890 175.800 0.032 0.000 1.080 75 F CA -1.186 56.834 58.000 0.035 0.000 1.187 75 F CB 0.520 39.543 39.000 0.039 0.000 1.465 75 F HN -0.021 nan 8.300 nan 0.000 0.496 76 N N 2.875 121.676 118.700 0.169 0.000 2.133 76 N HA -0.308 4.432 4.740 -0.001 0.000 0.193 76 N C 1.661 177.239 175.510 0.113 0.000 1.012 76 N CA 1.735 54.852 53.050 0.111 0.000 0.871 76 N CB -0.403 38.137 38.487 0.090 0.000 1.011 76 N HN 0.713 nan 8.380 nan 0.000 0.435 77 I N 0.414 121.061 120.570 0.129 0.000 2.248 77 I HA -0.304 3.866 4.170 -0.001 0.000 0.248 77 I C 2.853 179.024 176.117 0.091 0.000 1.107 77 I CA 1.214 62.566 61.300 0.087 0.000 1.373 77 I CB -0.143 37.895 38.000 0.063 0.000 1.055 77 I HN 0.204 nan 8.210 nan 0.000 0.418 78 R N 0.746 121.328 120.500 0.137 0.000 2.094 78 R HA -0.272 4.068 4.340 -0.001 0.000 0.239 78 R C 1.735 178.111 176.300 0.127 0.000 1.137 78 R CA 2.756 58.940 56.100 0.139 0.000 0.943 78 R CB -0.379 30.024 30.300 0.172 0.000 0.850 78 R HN 0.434 nan 8.270 nan 0.000 0.433 79 D N -0.380 120.081 120.400 0.102 0.000 2.224 79 D HA -0.035 4.605 4.640 -0.001 0.000 0.205 79 D C 1.692 178.052 176.300 0.100 0.000 0.965 79 D CA 0.846 54.903 54.000 0.094 0.000 0.852 79 D CB 0.153 40.989 40.800 0.060 0.000 0.947 79 D HN 0.289 nan 8.370 nan 0.000 0.494 80 I N 0.149 120.763 120.570 0.074 0.000 2.546 80 I HA -0.138 4.032 4.170 -0.001 0.000 0.255 80 I C 1.990 178.102 176.117 -0.009 0.000 1.163 80 I CA 0.580 61.902 61.300 0.037 0.000 1.457 80 I CB 0.110 38.121 38.000 0.017 0.000 1.092 80 I HN 0.043 nan 8.210 nan 0.000 0.434 81 A N -0.909 121.929 122.820 0.029 0.000 2.013 81 A HA -0.082 4.238 4.320 -0.001 0.000 0.204 81 A C 1.931 179.585 177.584 0.117 0.000 1.262 81 A CA 0.332 52.371 52.037 0.003 0.000 0.800 81 A CB -0.592 18.399 19.000 -0.015 0.000 0.909 81 A HN 0.362 nan 8.150 nan 0.000 0.472 82 H N 1.281 120.389 119.070 0.064 0.000 2.346 82 H HA -0.251 4.304 4.556 -0.001 0.000 0.285 82 H C 1.284 176.657 175.328 0.075 0.000 1.123 82 H CA 2.648 58.733 56.048 0.061 0.000 1.182 82 H CB 0.004 29.794 29.762 0.047 0.000 1.351 82 H HN 0.428 nan 8.280 nan 0.000 0.475 83 D N -1.250 119.165 120.400 0.026 0.000 2.149 83 D HA -0.092 4.548 4.640 -0.001 0.000 0.201 83 D C 2.064 178.323 176.300 -0.069 0.000 0.972 83 D CA 1.255 55.220 54.000 -0.059 0.000 0.835 83 D CB -0.436 40.378 40.800 0.022 0.000 0.966 83 D HN 0.609 nan 8.370 nan 0.000 0.476 84 H N 0.414 119.434 119.070 -0.084 0.000 2.421 84 H HA 0.015 4.570 4.556 -0.001 0.000 0.298 84 H C 2.201 177.468 175.328 -0.101 0.000 1.087 84 H CA 0.624 56.630 56.048 -0.070 0.000 1.330 84 H CB -0.272 29.465 29.762 -0.041 0.000 1.388 84 H HN 0.121 nan 8.280 nan 0.000 0.526 85 L N -0.716 120.496 121.223 -0.018 0.000 2.044 85 L HA -0.122 4.218 4.340 -0.001 0.000 0.205 85 L C 2.248 179.024 176.870 -0.157 0.000 1.075 85 L CA 0.725 55.507 54.840 -0.096 0.000 0.747 85 L CB -0.477 41.507 42.059 -0.125 0.000 0.903 85 L HN 0.142 nan 8.230 nan 0.000 0.435 86 V N 0.112 119.879 119.914 -0.245 0.000 2.392 86 V HA -0.308 3.812 4.120 -0.001 0.000 0.249 86 V C 2.201 178.215 176.094 -0.133 0.000 1.059 86 V CA 2.120 64.296 62.300 -0.207 0.000 1.051 86 V CB -0.542 31.141 31.823 -0.233 0.000 0.658 86 V HN 0.474 nan 8.190 nan 0.000 0.455 87 D N 0.205 120.530 120.400 -0.125 0.000 2.117 87 D HA -0.124 4.515 4.640 -0.001 0.000 0.198 87 D C 1.963 178.215 176.300 -0.081 0.000 0.982 87 D CA 1.282 55.221 54.000 -0.103 0.000 0.828 87 D CB -0.180 40.542 40.800 -0.129 0.000 0.967 87 D HN 0.431 nan 8.370 nan 0.000 0.464 88 I N 0.367 120.893 120.570 -0.073 0.000 2.335 88 I HA -0.226 3.943 4.170 -0.001 0.000 0.251 88 I C 2.456 178.521 176.117 -0.086 0.000 1.129 88 I CA 0.717 61.978 61.300 -0.065 0.000 1.402 88 I CB -0.353 37.612 38.000 -0.058 0.000 1.069 88 I HN 0.218 nan 8.210 nan 0.000 0.424 89 M N 1.228 120.768 119.600 -0.099 0.000 2.200 89 M HA -0.147 4.332 4.480 -0.001 0.000 0.265 89 M C 1.982 178.233 176.300 -0.081 0.000 1.066 89 M CA 1.885 57.123 55.300 -0.103 0.000 1.127 89 M CB -0.355 32.180 32.600 -0.109 0.000 1.379 89 M HN 0.113 nan 8.290 nan 0.000 0.420 90 K N -0.364 119.993 120.400 -0.072 0.000 2.296 90 K HA -0.012 4.308 4.320 -0.001 0.000 0.200 90 K C 1.640 178.213 176.600 -0.045 0.000 1.048 90 K CA 0.705 56.958 56.287 -0.056 0.000 0.966 90 K CB 0.145 32.611 32.500 -0.055 0.000 0.754 90 K HN 0.410 nan 8.250 nan 0.000 0.466 91 R N 0.117 120.589 120.500 -0.045 0.000 2.334 91 R HA 0.043 4.383 4.340 -0.001 0.000 0.216 91 R C 1.357 177.651 176.300 -0.011 0.000 0.905 91 R CA 1.041 57.124 56.100 -0.028 0.000 1.064 91 R CB 0.536 30.820 30.300 -0.027 0.000 1.046 91 R HN 0.247 nan 8.270 nan 0.000 0.508 92 T N -5.595 108.941 114.554 -0.030 0.000 3.010 92 T HA 0.185 4.535 4.350 -0.001 0.000 0.253 92 T C 1.410 176.084 174.700 -0.043 0.000 0.939 92 T CA 0.585 62.677 62.100 -0.013 0.000 0.910 92 T CB 0.941 69.737 68.868 -0.120 0.000 1.226 92 T HN 0.197 nan 8.240 nan 0.000 0.508 93 G N 1.685 110.445 108.800 -0.066 0.000 2.179 93 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.260 93 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.260 93 G C -0.221 174.629 174.900 -0.084 0.000 0.977 93 G CA 0.304 45.368 45.100 -0.059 0.000 0.641 93 G HN 0.664 nan 8.290 nan 0.000 0.533 94 E N 0.643 120.758 120.200 -0.142 0.000 2.222 94 E HA 0.527 4.877 4.350 -0.001 0.000 0.272 94 E C 0.392 176.907 176.600 -0.141 0.000 0.982 94 E CA -0.397 55.906 56.400 -0.161 0.000 0.842 94 E CB 0.843 30.349 29.700 -0.323 0.000 1.144 94 E HN 0.117 nan 8.360 nan 0.000 0.397 95 T N 0.854 115.343 114.554 -0.108 0.000 2.930 95 T HA 0.236 4.586 4.350 -0.001 0.000 0.306 95 T C 0.127 174.717 174.700 -0.184 0.000 1.045 95 T CA -0.187 61.821 62.100 -0.153 0.000 1.134 95 T CB 0.375 69.166 68.868 -0.128 0.000 0.961 95 T HN 0.099 nan 8.240 nan 0.000 0.545 96 V N 4.362 124.114 119.914 -0.269 0.000 2.604 96 V HA 0.422 4.541 4.120 -0.001 0.000 0.305 96 V C -0.275 175.611 176.094 -0.347 0.000 1.043 96 V CA -0.909 61.267 62.300 -0.208 0.000 0.888 96 V CB 1.690 33.427 31.823 -0.143 0.000 0.995 96 V HN 0.855 nan 8.190 nan 0.000 0.429 97 H N 3.608 122.669 119.070 -0.016 0.000 2.731 97 H HA 0.686 5.241 4.556 -0.001 0.000 0.368 97 H C -1.306 174.060 175.328 0.064 0.000 1.168 97 H CA -0.752 55.310 56.048 0.023 0.000 1.181 97 H CB 2.901 32.711 29.762 0.080 0.000 1.743 97 H HN 0.466 nan 8.280 nan 0.000 0.547 98 L N 3.709 125.075 121.223 0.238 0.000 2.446 98 L HA 0.363 4.702 4.340 -0.001 0.000 0.268 98 L C -0.821 176.143 176.870 0.157 0.000 0.975 98 L CA -0.541 54.382 54.840 0.138 0.000 0.848 98 L CB 0.710 42.819 42.059 0.083 0.000 1.225 98 L HN 0.556 nan 8.230 nan 0.000 0.410 99 I N 2.202 122.816 120.570 0.073 0.000 2.377 99 I HA 0.534 4.704 4.170 -0.001 0.000 0.293 99 I C -1.085 174.974 176.117 -0.097 0.000 0.987 99 I CA -0.928 60.353 61.300 -0.031 0.000 1.185 99 I CB 1.749 39.663 38.000 -0.143 0.000 1.341 99 I HN 0.634 nan 8.210 nan 0.000 0.455 100 L N 5.908 127.042 121.223 -0.149 0.000 2.290 100 L HA 0.393 4.733 4.340 -0.001 0.000 0.284 100 L C 0.140 176.916 176.870 -0.157 0.000 1.078 100 L CA -0.140 54.576 54.840 -0.207 0.000 0.815 100 L CB 0.795 42.608 42.059 -0.409 0.000 1.162 100 L HN 0.730 nan 8.230 nan 0.000 0.435 101 K N 3.339 123.676 120.400 -0.104 0.000 2.378 101 K HA 0.177 4.497 4.320 -0.001 0.000 0.288 101 K C -1.009 175.594 176.600 0.005 0.000 1.057 101 K CA 0.469 56.732 56.287 -0.041 0.000 0.971 101 K CB 0.171 32.663 32.500 -0.013 0.000 0.975 101 K HN 0.635 nan 8.250 nan 0.000 0.475 102 D N 4.214 124.630 120.400 0.026 0.000 2.400 102 D HA 0.402 5.042 4.640 -0.001 0.000 0.272 102 D C 0.340 176.711 176.300 0.117 0.000 1.220 102 D CA 0.746 54.779 54.000 0.054 0.000 0.897 102 D CB 0.279 41.086 40.800 0.011 0.000 1.134 102 D HN 0.736 nan 8.370 nan 0.000 0.507 103 G N 1.963 110.875 108.800 0.187 0.000 2.536 103 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.277 103 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.277 103 G C 0.310 175.553 174.900 0.572 0.000 1.155 103 G CA 0.090 45.368 45.100 0.296 0.000 0.960 103 G HN 0.353 nan 8.290 nan 0.000 0.544 104 F N 3.516 123.553 119.950 0.144 0.000 2.668 104 F HA 0.530 5.057 4.527 -0.001 0.000 0.297 104 F C 1.190 177.125 175.800 0.224 0.000 1.124 104 F CA -0.031 58.128 58.000 0.265 0.000 1.353 104 F CB 0.326 39.525 39.000 0.331 0.000 0.992 104 F HN 0.380 nan 8.300 nan 0.000 0.524 105 E N -1.269 119.096 120.200 0.275 0.000 2.410 105 E HA 0.689 5.039 4.350 -0.001 0.000 0.269 105 E C -0.341 176.279 176.600 0.033 0.000 0.937 105 E CA -0.932 55.548 56.400 0.135 0.000 0.793 105 E CB 2.653 32.409 29.700 0.094 0.000 1.314 105 E HN 0.135 nan 8.360 nan 0.000 0.447 106 G N -0.161 108.607 108.800 -0.053 0.000 2.533 106 G HA2 0.592 4.552 3.960 -0.001 0.000 0.304 106 G HA3 0.592 4.552 3.960 -0.001 0.000 0.304 106 G C -1.310 173.475 174.900 -0.191 0.000 1.263 106 G CA -0.409 44.611 45.100 -0.133 0.000 0.964 106 G HN 0.234 nan 8.290 nan 0.000 0.479 107 V N 0.584 120.376 119.914 -0.202 0.000 2.638 107 V HA 0.315 4.435 4.120 -0.001 0.000 0.306 107 V C -1.102 174.906 176.094 -0.144 0.000 1.052 107 V CA -0.919 61.275 62.300 -0.176 0.000 0.885 107 V CB 1.668 33.437 31.823 -0.089 0.000 0.999 107 V HN 0.728 nan 8.190 nan 0.000 0.424 108 Y N 4.675 124.975 120.300 -0.000 0.000 2.537 108 Y HA 0.218 4.768 4.550 -0.001 0.000 0.339 108 Y C 1.416 177.340 175.900 0.039 0.000 1.066 108 Y CA -0.206 57.913 58.100 0.032 0.000 1.357 108 Y CB 0.637 39.137 38.460 0.068 0.000 1.175 108 Y HN 0.700 nan 8.280 nan 0.000 0.525 109 I N -1.420 119.265 120.570 0.192 0.000 4.082 109 I HA 0.404 4.574 4.170 -0.001 0.000 0.337 109 I C -0.280 175.932 176.117 0.158 0.000 1.352 109 I CA 0.164 61.547 61.300 0.140 0.000 1.097 109 I CB 0.731 38.741 38.000 0.017 0.000 1.048 109 I HN 0.366 nan 8.210 nan 0.000 0.393 110 D N 1.763 122.262 120.400 0.164 0.000 2.722 110 D HA 0.354 4.994 4.640 -0.001 0.000 0.231 110 D C -1.753 174.597 176.300 0.083 0.000 1.218 110 D CA -0.409 53.672 54.000 0.134 0.000 0.753 110 D CB 2.576 43.471 40.800 0.159 0.000 1.471 110 D HN 0.146 nan 8.370 nan 0.000 0.455 111 K N 2.153 122.566 120.400 0.021 0.000 2.561 111 K HA 0.464 4.784 4.320 -0.001 0.000 0.254 111 K C -1.941 174.594 176.600 -0.109 0.000 0.942 111 K CA -0.652 55.555 56.287 -0.134 0.000 0.818 111 K CB 1.799 34.171 32.500 -0.214 0.000 1.306 111 K HN 0.154 nan 8.250 nan 0.000 0.435 112 V N 4.191 124.001 119.914 -0.174 0.000 2.334 112 V HA 0.226 4.346 4.120 -0.001 0.000 0.281 112 V C -0.136 175.861 176.094 -0.160 0.000 1.016 112 V CA -0.724 61.502 62.300 -0.125 0.000 0.832 112 V CB 1.259 33.001 31.823 -0.135 0.000 0.999 112 V HN 0.776 nan 8.190 nan 0.000 0.439 113 E N 2.790 122.921 120.200 -0.114 0.000 2.398 113 E HA 0.351 4.701 4.350 -0.001 0.000 0.263 113 E C 0.613 177.160 176.600 -0.087 0.000 1.046 113 E CA 0.148 56.485 56.400 -0.104 0.000 0.908 113 E CB 1.133 30.794 29.700 -0.065 0.000 0.963 113 E HN 0.793 nan 8.360 nan 0.000 0.431 114 G N 1.089 109.841 108.800 -0.078 0.000 2.537 114 G HA2 0.024 3.983 3.960 -0.001 0.000 0.297 114 G HA3 0.024 3.983 3.960 -0.001 0.000 0.297 114 G C 0.329 175.203 174.900 -0.043 0.000 1.310 114 G CA -0.372 44.689 45.100 -0.065 0.000 1.027 114 G HN 0.568 nan 8.290 nan 0.000 0.505 115 E N -0.542 119.636 120.200 -0.036 0.000 2.153 115 E HA -0.076 4.274 4.350 -0.001 0.000 0.194 115 E C 0.234 176.824 176.600 -0.016 0.000 0.988 115 E CA 0.923 57.308 56.400 -0.025 0.000 0.811 115 E CB 0.047 29.733 29.700 -0.022 0.000 0.746 115 E HN 0.518 nan 8.360 nan 0.000 0.466 116 Q N -0.390 119.403 119.800 -0.012 0.000 2.377 116 Q HA 0.422 4.761 4.340 -0.001 0.000 0.271 116 Q C -0.859 175.140 176.000 -0.001 0.000 1.077 116 Q CA -0.724 55.077 55.803 -0.003 0.000 0.820 116 Q CB 1.742 30.483 28.738 0.005 0.000 1.347 116 Q HN -0.235 nan 8.270 nan 0.000 0.444 117 S N 1.791 117.492 115.700 0.002 0.000 2.549 117 S HA 0.465 4.934 4.470 -0.001 0.000 0.283 117 S C 0.265 174.873 174.600 0.014 0.000 1.320 117 S CA -0.660 57.542 58.200 0.005 0.000 1.058 117 S CB -0.280 62.923 63.200 0.005 0.000 0.882 117 S HN 0.591 nan 8.310 nan 0.000 0.498 118 I N 0.146 120.727 120.570 0.018 0.000 2.530 118 I HA 0.493 4.662 4.170 -0.001 0.000 0.297 118 I C -2.249 173.884 176.117 0.026 0.000 1.011 118 I CA -2.916 58.403 61.300 0.031 0.000 1.107 118 I CB 1.729 39.757 38.000 0.046 0.000 1.285 118 I HN 0.320 nan 8.210 nan 0.000 0.436 119 P HA 0.077 nan 4.420 nan 0.000 0.262 119 P C -0.582 176.727 177.300 0.015 0.000 1.647 119 P CA 0.426 63.538 63.100 0.019 0.000 0.865 119 P CB 0.004 31.715 31.700 0.019 0.000 1.834 120 M N 0.575 120.185 119.600 0.017 0.000 2.393 120 M HA 0.321 4.800 4.480 -0.001 0.000 0.316 120 M C -1.161 175.145 176.300 0.010 0.000 1.087 120 M CA -0.940 54.366 55.300 0.010 0.000 0.937 120 M CB 2.518 35.127 32.600 0.016 0.000 1.668 120 M HN -0.353 nan 8.290 nan 0.000 0.438 121 V N 4.271 124.190 119.914 0.009 0.000 2.259 121 V HA 0.417 4.537 4.120 -0.001 0.000 0.267 121 V C -0.440 175.664 176.094 0.017 0.000 1.051 121 V CA -0.315 61.994 62.300 0.015 0.000 0.830 121 V CB 0.199 32.036 31.823 0.024 0.000 1.080 121 V HN 0.891 nan 8.190 nan 0.000 0.467 122 S N 5.318 121.009 115.700 -0.016 0.000 2.548 122 S HA 0.979 5.449 4.470 -0.001 0.000 0.286 122 S C -0.705 173.850 174.600 -0.076 0.000 1.098 122 S CA -1.070 57.077 58.200 -0.089 0.000 0.930 122 S CB 2.895 65.882 63.200 -0.354 0.000 1.070 122 S HN 0.866 nan 8.310 nan 0.000 0.480 123 R N 0.723 121.197 120.500 -0.042 0.000 2.692 123 R HA 0.526 4.865 4.340 -0.001 0.000 0.269 123 R C -1.477 174.881 176.300 0.098 0.000 1.030 123 R CA -1.161 54.947 56.100 0.013 0.000 0.882 123 R CB 0.218 30.547 30.300 0.048 0.000 1.250 123 R HN 0.425 nan 8.270 nan 0.000 0.465 124 L N 1.400 122.682 121.223 0.098 0.000 2.499 124 L HA 0.161 4.501 4.340 -0.001 0.000 0.281 124 L C 1.742 178.719 176.870 0.178 0.000 1.234 124 L CA 2.338 57.275 54.840 0.162 0.000 0.839 124 L CB 0.162 42.297 42.059 0.127 0.000 1.104 124 L HN 1.140 nan 8.230 nan 0.000 0.500 125 G N 2.119 111.036 108.800 0.195 0.000 2.347 125 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.247 125 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.247 125 G C 0.549 175.533 174.900 0.140 0.000 1.037 125 G CA 0.495 45.690 45.100 0.158 0.000 0.622 125 G HN 0.542 nan 8.290 nan 0.000 0.521 126 M N 1.206 120.919 119.600 0.189 0.000 2.240 126 M HA 0.444 4.923 4.480 -0.001 0.000 0.317 126 M C 0.177 176.506 176.300 0.048 0.000 1.087 126 M CA 0.236 55.634 55.300 0.163 0.000 1.176 126 M CB 0.359 33.122 32.600 0.272 0.000 1.439 126 M HN 0.054 nan 8.290 nan 0.000 0.452 127 K N 2.896 123.290 120.400 -0.010 0.000 2.123 127 K HA 0.587 4.906 4.320 -0.001 0.000 0.259 127 K C -1.171 175.322 176.600 -0.178 0.000 0.960 127 K CA -0.625 55.604 56.287 -0.097 0.000 0.872 127 K CB 1.749 34.232 32.500 -0.029 0.000 1.079 127 K HN 0.610 nan 8.250 nan 0.000 0.440 128 V N -1.475 118.286 119.914 -0.255 0.000 2.656 128 V HA 0.374 4.494 4.120 -0.001 0.000 0.307 128 V C -0.453 175.550 176.094 -0.151 0.000 1.051 128 V CA -1.145 60.995 62.300 -0.266 0.000 0.893 128 V CB 1.933 33.471 31.823 -0.475 0.000 0.999 128 V HN 0.538 nan 8.190 nan 0.000 0.426 129 D N 3.760 124.077 120.400 -0.139 0.000 2.417 129 D HA 0.185 4.824 4.640 -0.001 0.000 0.250 129 D C 1.027 177.248 176.300 -0.132 0.000 1.166 129 D CA 0.285 54.225 54.000 -0.101 0.000 0.881 129 D CB 2.063 42.655 40.800 -0.347 0.000 1.164 129 D HN 0.618 nan 8.370 nan 0.000 0.467 130 L N 2.518 123.769 121.223 0.046 0.000 2.610 130 L HA -0.134 4.206 4.340 -0.001 0.000 0.232 130 L C 1.413 178.281 176.870 -0.003 0.000 1.149 130 L CA 0.479 55.298 54.840 -0.036 0.000 0.872 130 L CB -0.334 41.658 42.059 -0.112 0.000 0.992 130 L HN 0.545 nan 8.230 nan 0.000 0.447 131 Y N -3.475 116.834 120.300 0.015 0.000 2.607 131 Y HA 0.133 4.682 4.550 -0.001 0.000 0.276 131 Y C 2.335 178.239 175.900 0.007 0.000 1.117 131 Y CA 0.279 58.393 58.100 0.023 0.000 1.273 131 Y CB -0.672 37.869 38.460 0.134 0.000 1.282 131 Y HN 0.066 nan 8.280 nan 0.000 0.514 132 S N -0.395 114.873 115.700 -0.719 0.000 2.593 132 S HA 0.174 4.644 4.470 -0.001 0.000 0.217 132 S C 0.601 175.057 174.600 -0.240 0.000 0.966 132 S CA 0.243 58.191 58.200 -0.421 0.000 0.914 132 S CB -0.437 62.431 63.200 -0.554 0.000 0.776 132 S HN 0.400 nan 8.310 nan 0.000 0.523 133 T N 0.127 114.555 114.554 -0.210 0.000 2.887 133 T HA 0.705 5.055 4.350 -0.001 0.000 0.288 133 T C 1.124 175.773 174.700 -0.084 0.000 1.021 133 T CA -0.114 61.902 62.100 -0.140 0.000 1.000 133 T CB 1.418 70.193 68.868 -0.155 0.000 1.034 133 T HN 0.167 nan 8.240 nan 0.000 0.467 134 A N 2.508 125.296 122.820 -0.053 0.000 1.845 134 A HA -0.031 4.289 4.320 -0.001 0.000 0.215 134 A C 2.479 180.061 177.584 -0.004 0.000 1.195 134 A CA 2.431 54.464 52.037 -0.008 0.000 0.616 134 A CB -1.305 17.708 19.000 0.021 0.000 0.832 134 A HN 1.102 nan 8.150 nan 0.000 0.443 135 S N -0.268 115.425 115.700 -0.012 0.000 2.419 135 S HA -0.023 4.446 4.470 -0.001 0.000 0.235 135 S C 1.915 176.478 174.600 -0.061 0.000 1.019 135 S CA 1.358 59.545 58.200 -0.023 0.000 0.982 135 S CB -1.079 62.115 63.200 -0.009 0.000 0.789 135 S HN 0.740 nan 8.310 nan 0.000 0.490 136 G N 2.127 110.879 108.800 -0.080 0.000 2.424 136 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.214 136 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.214 136 G C 1.504 176.346 174.900 -0.096 0.000 1.202 136 G CA 0.597 45.634 45.100 -0.105 0.000 0.793 136 G HN 0.552 nan 8.290 nan 0.000 0.534 137 K N 0.474 120.835 120.400 -0.064 0.000 2.097 137 K HA -0.024 4.295 4.320 -0.001 0.000 0.206 137 K C 2.742 179.332 176.600 -0.015 0.000 1.049 137 K CA 1.076 57.334 56.287 -0.048 0.000 0.933 137 K CB -0.241 32.249 32.500 -0.016 0.000 0.717 137 K HN 0.258 nan 8.250 nan 0.000 0.442 138 S N 0.993 116.701 115.700 0.012 0.000 2.402 138 S HA -0.115 4.355 4.470 -0.001 0.000 0.233 138 S C 1.793 176.440 174.600 0.079 0.000 1.030 138 S CA 1.031 59.273 58.200 0.069 0.000 1.003 138 S CB -0.147 63.075 63.200 0.037 0.000 0.813 138 S HN 0.210 nan 8.310 nan 0.000 0.477 139 I N 0.285 120.843 120.570 -0.021 0.000 2.480 139 I HA 0.031 4.200 4.170 -0.001 0.000 0.251 139 I C 1.710 177.787 176.117 -0.067 0.000 1.124 139 I CA 0.641 61.905 61.300 -0.061 0.000 1.444 139 I CB -0.110 37.809 38.000 -0.135 0.000 1.098 139 I HN 0.227 nan 8.210 nan 0.000 0.428 140 L N 0.800 121.946 121.223 -0.129 0.000 2.622 140 L HA 0.017 4.357 4.340 -0.001 0.000 0.233 140 L C 1.878 178.671 176.870 -0.128 0.000 1.156 140 L CA 0.139 54.852 54.840 -0.212 0.000 0.866 140 L CB -0.189 41.676 42.059 -0.323 0.000 0.980 140 L HN 0.195 nan 8.230 nan 0.000 0.448 141 A N -1.861 120.949 122.820 -0.016 0.000 2.423 141 A HA 0.240 4.560 4.320 -0.001 0.000 0.246 141 A C 0.726 178.105 177.584 -0.342 0.000 1.278 141 A CA 0.003 51.971 52.037 -0.115 0.000 0.903 141 A CB -0.076 18.906 19.000 -0.031 0.000 0.997 141 A HN 0.381 nan 8.150 nan 0.000 0.510 142 F N -1.337 118.575 119.950 -0.062 0.000 3.031 142 F HA 0.135 4.662 4.527 -0.001 0.000 0.365 142 F C 0.468 176.191 175.800 -0.128 0.000 1.128 142 F CA -0.481 57.492 58.000 -0.046 0.000 1.068 142 F CB 0.655 39.736 39.000 0.134 0.000 1.280 142 F HN 0.014 nan 8.300 nan 0.000 0.529 143 V N -0.164 119.720 119.914 -0.049 0.000 2.572 143 V HA 0.378 4.498 4.120 -0.001 0.000 0.291 143 V C -2.275 173.817 176.094 -0.003 0.000 1.039 143 V CA -2.213 60.029 62.300 -0.097 0.000 1.055 143 V CB 0.195 31.942 31.823 -0.128 0.000 0.969 143 V HN -0.094 nan 8.190 nan 0.000 0.482 144 P HA -0.015 nan 4.420 nan 0.000 0.259 144 P C 0.729 178.047 177.300 0.031 0.000 1.163 144 P CA 0.703 63.844 63.100 0.069 0.000 0.760 144 P CB 0.439 32.213 31.700 0.123 0.000 0.762 145 E N 4.891 125.089 120.200 -0.004 0.000 2.200 145 E HA -0.337 4.013 4.350 -0.001 0.000 0.211 145 E C 1.599 178.204 176.600 0.009 0.000 1.048 145 E CA 2.095 58.486 56.400 -0.015 0.000 0.851 145 E CB -0.842 28.846 29.700 -0.021 0.000 0.747 145 E HN 0.499 nan 8.360 nan 0.000 0.462 146 K N 0.798 121.215 120.400 0.028 0.000 1.987 146 K HA -0.295 4.025 4.320 -0.001 0.000 0.216 146 K C 2.412 179.053 176.600 0.068 0.000 1.051 146 K CA 1.975 58.289 56.287 0.044 0.000 0.942 146 K CB -0.283 32.246 32.500 0.049 0.000 0.722 146 K HN 0.330 nan 8.250 nan 0.000 0.444 147 E N 0.470 120.724 120.200 0.090 0.000 2.085 147 E HA -0.233 4.117 4.350 -0.001 0.000 0.194 147 E C 2.180 178.817 176.600 0.062 0.000 0.994 147 E CA 1.308 57.787 56.400 0.132 0.000 0.801 147 E CB -0.139 29.666 29.700 0.175 0.000 0.743 147 E HN 0.294 nan 8.360 nan 0.000 0.453 148 L N 1.730 122.955 121.223 0.003 0.000 1.944 148 L HA -0.263 4.077 4.340 -0.001 0.000 0.218 148 L C 2.126 179.000 176.870 0.007 0.000 1.075 148 L CA 2.255 57.065 54.840 -0.050 0.000 0.767 148 L CB -0.572 41.451 42.059 -0.059 0.000 0.890 148 L HN -0.002 nan 8.230 nan 0.000 0.434 149 K N -0.631 119.780 120.400 0.020 0.000 2.163 149 K HA -0.311 4.009 4.320 -0.001 0.000 0.210 149 K C 2.131 178.766 176.600 0.058 0.000 1.048 149 K CA 2.175 58.480 56.287 0.031 0.000 0.928 149 K CB -0.386 32.130 32.500 0.027 0.000 0.716 149 K HN 0.599 nan 8.250 nan 0.000 0.459 150 E N 0.055 120.314 120.200 0.098 0.000 2.107 150 E HA -0.200 4.150 4.350 -0.001 0.000 0.191 150 E C 1.936 178.654 176.600 0.197 0.000 0.982 150 E CA 0.713 57.212 56.400 0.164 0.000 0.809 150 E CB -0.092 29.766 29.700 0.264 0.000 0.756 150 E HN 0.356 nan 8.360 nan 0.000 0.459 151 Y N 1.196 121.437 120.300 -0.098 0.000 2.070 151 Y HA -0.284 4.265 4.550 -0.001 0.000 0.280 151 Y C 1.960 177.804 175.900 -0.094 0.000 1.148 151 Y CA 1.906 59.804 58.100 -0.337 0.000 1.125 151 Y CB -0.405 37.631 38.460 -0.706 0.000 0.975 151 Y HN 0.043 nan 8.280 nan 0.000 0.492 152 L N 0.782 122.032 121.223 0.045 0.000 2.129 152 L HA -0.241 4.099 4.340 -0.001 0.000 0.212 152 L C 2.274 179.093 176.870 -0.085 0.000 1.087 152 L CA 1.842 56.666 54.840 -0.027 0.000 0.757 152 L CB -0.851 41.226 42.059 0.031 0.000 0.896 152 L HN 0.172 nan 8.230 nan 0.000 0.434 153 K N -0.647 119.734 120.400 -0.032 0.000 2.103 153 K HA -0.013 4.307 4.320 -0.001 0.000 0.204 153 K C 1.948 178.526 176.600 -0.038 0.000 1.052 153 K CA 1.111 57.387 56.287 -0.019 0.000 0.945 153 K CB -0.027 32.488 32.500 0.024 0.000 0.722 153 K HN 0.249 nan 8.250 nan 0.000 0.443 154 I N 0.453 121.007 120.570 -0.026 0.000 2.731 154 I HA -0.086 4.084 4.170 -0.001 0.000 0.235 154 I C 0.633 176.670 176.117 -0.133 0.000 1.064 154 I CA -0.015 61.267 61.300 -0.031 0.000 1.439 154 I CB -0.082 37.967 38.000 0.082 0.000 1.255 154 I HN -0.209 nan 8.210 nan 0.000 0.446 155 V N 3.368 123.127 119.914 -0.259 0.000 2.625 155 V HA -0.154 3.966 4.120 -0.001 0.000 0.305 155 V C 0.634 176.515 176.094 -0.354 0.000 1.055 155 V CA 0.508 62.581 62.300 -0.379 0.000 1.209 155 V CB -0.395 30.905 31.823 -0.872 0.000 0.877 155 V HN 0.368 nan 8.190 nan 0.000 0.489 156 E N 4.517 124.575 120.200 -0.236 0.000 2.391 156 E HA 0.291 4.641 4.350 -0.001 0.000 0.255 156 E C -0.151 176.226 176.600 -0.372 0.000 1.187 156 E CA -0.627 55.644 56.400 -0.216 0.000 0.941 156 E CB 0.625 30.259 29.700 -0.110 0.000 1.010 156 E HN 0.644 nan 8.360 nan 0.000 0.458 157 L N 2.626 123.656 121.223 -0.321 0.000 3.255 157 L HA 0.245 4.584 4.340 -0.001 0.000 0.293 157 L C 0.099 176.920 176.870 -0.082 0.000 1.302 157 L CA -0.444 54.121 54.840 -0.459 0.000 0.977 157 L CB 0.206 42.034 42.059 -0.384 0.000 1.390 157 L HN 0.494 nan 8.230 nan 0.000 0.588 158 K N 4.251 124.656 120.400 0.008 0.000 2.365 158 K HA -0.020 4.299 4.320 -0.001 0.000 0.268 158 K C -1.876 174.804 176.600 0.134 0.000 1.173 158 K CA -0.864 55.464 56.287 0.068 0.000 1.204 158 K CB 0.414 32.956 32.500 0.071 0.000 0.832 158 K HN 0.013 nan 8.250 nan 0.000 0.481 159 P HA -0.040 nan 4.420 nan 0.000 0.260 159 P C -0.778 176.566 177.300 0.074 0.000 1.207 159 P CA 0.283 63.442 63.100 0.099 0.000 0.780 159 P CB 0.793 32.529 31.700 0.060 0.000 0.789 160 K N 1.473 121.917 120.400 0.073 0.000 2.365 160 K HA 0.058 4.378 4.320 -0.001 0.000 0.197 160 K C 0.717 177.330 176.600 0.021 0.000 1.042 160 K CA 0.851 57.160 56.287 0.037 0.000 0.987 160 K CB 0.192 32.700 32.500 0.013 0.000 0.779 160 K HN 0.600 nan 8.250 nan 0.000 0.484 161 T N -2.745 111.823 114.554 0.024 0.000 2.942 161 T HA 0.150 4.500 4.350 -0.001 0.000 0.327 161 T C -2.653 172.058 174.700 0.020 0.000 1.360 161 T CA -1.603 60.506 62.100 0.015 0.000 1.055 161 T CB 1.809 70.678 68.868 0.002 0.000 1.261 161 T HN -0.275 nan 8.240 nan 0.000 0.485 162 P HA -0.146 nan 4.420 nan 0.000 0.228 162 P C 0.379 177.690 177.300 0.017 0.000 1.143 162 P CA 1.055 64.165 63.100 0.016 0.000 0.771 162 P CB -0.236 31.472 31.700 0.012 0.000 0.764 163 N N -1.705 117.005 118.700 0.017 0.000 2.184 163 N HA 0.047 4.786 4.740 -0.001 0.000 0.206 163 N C -0.320 175.207 175.510 0.028 0.000 1.151 163 N CA -0.053 53.007 53.050 0.017 0.000 0.878 163 N CB 0.324 38.814 38.487 0.005 0.000 1.014 163 N HN -0.013 nan 8.380 nan 0.000 0.512 164 T N 2.486 117.065 114.554 0.042 0.000 2.743 164 T HA 0.236 4.586 4.350 -0.001 0.000 0.290 164 T C 0.721 175.483 174.700 0.103 0.000 0.908 164 T CA -0.123 62.026 62.100 0.081 0.000 1.092 164 T CB 0.415 69.345 68.868 0.104 0.000 0.882 164 T HN 0.093 nan 8.240 nan 0.000 0.531 165 I N 3.679 124.317 120.570 0.113 0.000 2.828 165 I HA -0.046 4.123 4.170 -0.001 0.000 0.292 165 I C 1.207 177.373 176.117 0.083 0.000 1.206 165 I CA 0.466 61.821 61.300 0.090 0.000 1.420 165 I CB 0.255 38.310 38.000 0.091 0.000 1.368 165 I HN 0.653 nan 8.210 nan 0.000 0.556 166 T N 3.746 118.320 114.554 0.034 0.000 3.044 166 T HA 0.060 4.410 4.350 -0.001 0.000 0.260 166 T C 0.501 175.184 174.700 -0.028 0.000 1.019 166 T CA -0.131 61.965 62.100 -0.007 0.000 0.921 166 T CB -0.281 68.587 68.868 -0.001 0.000 1.053 166 T HN 0.530 nan 8.240 nan 0.000 0.533 167 N N 2.255 120.947 118.700 -0.013 0.000 2.443 167 N HA 0.198 4.938 4.740 -0.001 0.000 0.269 167 N C -2.179 173.321 175.510 -0.017 0.000 0.985 167 N CA -2.121 50.918 53.050 -0.018 0.000 0.921 167 N CB 2.677 41.158 38.487 -0.009 0.000 1.195 167 N HN -0.090 nan 8.380 nan 0.000 0.492 168 P HA -0.108 nan 4.420 nan 0.000 0.221 168 P C 0.693 177.987 177.300 -0.011 0.000 1.145 168 P CA 1.036 64.124 63.100 -0.019 0.000 0.795 168 P CB 0.576 32.259 31.700 -0.029 0.000 0.775 169 R N -0.418 120.075 120.500 -0.013 0.000 2.093 169 R HA 0.022 4.362 4.340 -0.001 0.000 0.224 169 R C 2.343 178.636 176.300 -0.011 0.000 1.101 169 R CA 0.857 56.949 56.100 -0.012 0.000 0.979 169 R CB -0.777 29.516 30.300 -0.012 0.000 0.877 169 R HN 0.100 nan 8.270 nan 0.000 0.441 170 V N 1.559 121.469 119.914 -0.007 0.000 2.453 170 V HA -0.160 3.960 4.120 -0.001 0.000 0.247 170 V C 2.237 178.331 176.094 -0.001 0.000 1.048 170 V CA 1.259 63.557 62.300 -0.003 0.000 1.049 170 V CB -0.405 31.419 31.823 0.002 0.000 0.672 170 V HN 0.272 nan 8.190 nan 0.000 0.457 171 L N -0.162 121.065 121.223 0.006 0.000 2.093 171 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 171 L C 2.673 179.541 176.870 -0.004 0.000 1.085 171 L CA 1.677 56.526 54.840 0.015 0.000 0.755 171 L CB -0.341 41.737 42.059 0.033 0.000 0.904 171 L HN 0.211 nan 8.230 nan 0.000 0.435 172 K N 0.468 120.861 120.400 -0.012 0.000 2.001 172 K HA -0.192 4.128 4.320 -0.001 0.000 0.208 172 K C 2.203 178.780 176.600 -0.038 0.000 1.048 172 K CA 1.587 57.857 56.287 -0.028 0.000 0.932 172 K CB -0.204 32.282 32.500 -0.025 0.000 0.715 172 K HN 0.319 nan 8.250 nan 0.000 0.437 173 R N 0.663 121.145 120.500 -0.030 0.000 2.080 173 R HA -0.133 4.206 4.340 -0.001 0.000 0.236 173 R C 2.321 178.598 176.300 -0.039 0.000 1.137 173 R CA 1.398 57.478 56.100 -0.034 0.000 0.943 173 R CB -0.326 29.959 30.300 -0.024 0.000 0.846 173 R HN 0.289 nan 8.270 nan 0.000 0.431 174 E N 1.104 121.287 120.200 -0.028 0.000 2.065 174 E HA -0.236 4.113 4.350 -0.001 0.000 0.201 174 E C 2.053 178.627 176.600 -0.043 0.000 1.016 174 E CA 1.529 57.914 56.400 -0.026 0.000 0.818 174 E CB -0.215 29.481 29.700 -0.007 0.000 0.749 174 E HN 0.317 nan 8.360 nan 0.000 0.453 175 L N 0.241 121.434 121.223 -0.049 0.000 2.079 175 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 175 L C 2.676 179.482 176.870 -0.106 0.000 1.081 175 L CA 1.483 56.278 54.840 -0.074 0.000 0.752 175 L CB -0.445 41.562 42.059 -0.087 0.000 0.896 175 L HN 0.207 nan 8.230 nan 0.000 0.433 176 E N 0.469 120.609 120.200 -0.100 0.000 2.072 176 E HA -0.213 4.137 4.350 -0.001 0.000 0.191 176 E C 2.146 178.684 176.600 -0.104 0.000 0.985 176 E CA 1.023 57.355 56.400 -0.114 0.000 0.801 176 E CB 0.176 29.823 29.700 -0.089 0.000 0.750 176 E HN 0.412 nan 8.360 nan 0.000 0.452 177 K N 0.252 120.602 120.400 -0.084 0.000 2.074 177 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 177 K C 2.158 178.687 176.600 -0.119 0.000 1.048 177 K CA 1.545 57.779 56.287 -0.087 0.000 0.926 177 K CB -0.273 32.183 32.500 -0.073 0.000 0.713 177 K HN 0.240 nan 8.250 nan 0.000 0.444 178 I N 1.196 121.700 120.570 -0.110 0.000 2.226 178 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 178 I C 2.428 178.506 176.117 -0.065 0.000 1.100 178 I CA 1.285 62.523 61.300 -0.104 0.000 1.374 178 I CB -0.302 37.673 38.000 -0.040 0.000 1.057 178 I HN 0.143 nan 8.210 nan 0.000 0.413 179 R N 0.730 121.156 120.500 -0.124 0.000 2.105 179 R HA -0.216 4.124 4.340 -0.001 0.000 0.239 179 R C 2.222 178.492 176.300 -0.050 0.000 1.135 179 R CA 1.309 57.300 56.100 -0.181 0.000 0.967 179 R CB -0.410 29.697 30.300 -0.321 0.000 0.861 179 R HN 0.194 nan 8.270 nan 0.000 0.442 180 K N 1.631 121.986 120.400 -0.074 0.000 1.963 180 K HA -0.131 4.188 4.320 -0.001 0.000 0.216 180 K C 1.966 178.539 176.600 -0.044 0.000 1.045 180 K CA 1.709 57.965 56.287 -0.051 0.000 0.954 180 K CB -0.294 32.167 32.500 -0.066 0.000 0.732 180 K HN -0.010 nan 8.250 nan 0.000 0.442 181 R N -1.173 119.241 120.500 -0.143 0.000 2.103 181 R HA -0.073 4.267 4.340 -0.001 0.000 0.242 181 R C 1.246 177.496 176.300 -0.082 0.000 1.142 181 R CA 1.440 57.396 56.100 -0.240 0.000 0.960 181 R CB -0.409 29.433 30.300 -0.762 0.000 0.858 181 R HN 0.687 nan 8.270 nan 0.000 0.439 182 G N -0.873 107.911 108.800 -0.027 0.000 2.163 182 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.213 182 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.213 182 G C -0.200 174.869 174.900 0.282 0.000 0.991 182 G CA 0.141 45.372 45.100 0.218 0.000 0.653 182 G HN 0.478 nan 8.290 nan 0.000 0.518 183 Y N -2.764 117.618 120.300 0.138 0.000 2.725 183 Y HA 0.838 5.388 4.550 -0.001 0.000 0.333 183 Y C -0.165 175.788 175.900 0.088 0.000 1.242 183 Y CA -1.157 57.004 58.100 0.101 0.000 1.059 183 Y CB 0.395 38.903 38.460 0.079 0.000 1.306 183 Y HN 1.013 nan 8.280 nan 0.000 0.454 184 A N 0.557 123.544 122.820 0.277 0.000 2.387 184 A HA 0.935 5.254 4.320 -0.001 0.000 0.298 184 A C -1.697 176.032 177.584 0.242 0.000 1.165 184 A CA -0.926 51.204 52.037 0.155 0.000 0.814 184 A CB 1.701 20.752 19.000 0.085 0.000 1.357 184 A HN 0.944 nan 8.150 nan 0.000 0.443 185 V N 0.867 120.862 119.914 0.135 0.000 2.733 185 V HA 0.380 4.499 4.120 -0.001 0.000 0.306 185 V C -1.557 174.554 176.094 0.029 0.000 1.084 185 V CA -0.476 61.895 62.300 0.117 0.000 0.905 185 V CB 2.062 33.975 31.823 0.150 0.000 1.010 185 V HN 0.964 nan 8.190 nan 0.000 0.424 186 D N 3.240 123.621 120.400 -0.031 0.000 2.493 186 D HA 0.158 4.798 4.640 -0.001 0.000 0.235 186 D C 0.056 176.297 176.300 -0.098 0.000 1.117 186 D CA -0.262 53.696 54.000 -0.069 0.000 0.930 186 D CB 0.486 41.227 40.800 -0.098 0.000 1.010 186 D HN 0.500 nan 8.370 nan 0.000 0.514 187 N N 3.133 121.803 118.700 -0.051 0.000 2.819 187 N HA 0.032 4.772 4.740 -0.001 0.000 0.284 187 N C -0.293 175.189 175.510 -0.046 0.000 1.196 187 N CA 0.072 53.095 53.050 -0.045 0.000 1.114 187 N CB -0.216 38.267 38.487 -0.007 0.000 1.437 187 N HN 0.437 nan 8.380 nan 0.000 0.518 188 E N 0.008 120.164 120.200 -0.074 0.000 2.539 188 E HA -0.313 4.036 4.350 -0.001 0.000 0.253 188 E C 0.144 176.719 176.600 -0.041 0.000 1.145 188 E CA 0.835 57.202 56.400 -0.056 0.000 0.738 188 E CB -0.630 29.049 29.700 -0.033 0.000 1.308 188 E HN 0.753 nan 8.360 nan 0.000 0.409 189 E N -0.581 119.590 120.200 -0.048 0.000 2.230 189 E HA -0.074 4.276 4.350 -0.001 0.000 0.192 189 E C 1.779 178.343 176.600 -0.061 0.000 0.987 189 E CA 0.576 56.955 56.400 -0.035 0.000 0.841 189 E CB 0.026 29.710 29.700 -0.028 0.000 0.783 189 E HN 0.298 nan 8.360 nan 0.000 0.481 190 N N 0.643 119.291 118.700 -0.085 0.000 2.413 190 N HA -0.028 4.712 4.740 -0.001 0.000 0.193 190 N C -0.022 175.447 175.510 -0.069 0.000 1.043 190 N CA 0.663 53.650 53.050 -0.105 0.000 0.910 190 N CB 0.681 39.094 38.487 -0.123 0.000 1.111 190 N HN -0.019 nan 8.380 nan 0.000 0.452 191 E N 0.688 120.851 120.200 -0.061 0.000 2.234 191 E HA 0.261 4.610 4.350 -0.001 0.000 0.266 191 E C -0.884 175.695 176.600 -0.035 0.000 0.877 191 E CA -0.597 55.779 56.400 -0.040 0.000 0.758 191 E CB 2.740 32.419 29.700 -0.034 0.000 1.170 191 E HN 0.256 nan 8.360 nan 0.000 0.415 192 I N 2.505 123.063 120.570 -0.020 0.000 2.648 192 I HA 0.202 4.372 4.170 -0.001 0.000 0.284 192 I C 0.934 177.045 176.117 -0.010 0.000 1.153 192 I CA 1.379 62.671 61.300 -0.014 0.000 1.426 192 I CB 0.163 38.161 38.000 -0.004 0.000 1.381 192 I HN 0.876 nan 8.210 nan 0.000 0.571 193 G N 6.340 115.135 108.800 -0.008 0.000 2.258 193 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.233 193 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.233 193 G C -0.221 174.677 174.900 -0.003 0.000 1.006 193 G CA 0.069 45.171 45.100 0.003 0.000 0.620 193 G HN 0.526 nan 8.290 nan 0.000 0.511 194 I N 1.288 121.837 120.570 -0.035 0.000 2.441 194 I HA 0.791 4.960 4.170 -0.001 0.000 0.295 194 I C 0.395 176.408 176.117 -0.174 0.000 0.994 194 I CA -0.613 60.643 61.300 -0.074 0.000 1.144 194 I CB 1.691 39.657 38.000 -0.056 0.000 1.314 194 I HN 0.196 nan 8.210 nan 0.000 0.445 195 M N 4.570 123.950 119.600 -0.368 0.000 2.644 195 M HA 0.669 5.148 4.480 -0.001 0.000 0.304 195 M C -1.311 174.431 176.300 -0.930 0.000 1.215 195 M CA -0.392 54.537 55.300 -0.618 0.000 0.871 195 M CB 2.292 34.447 32.600 -0.742 0.000 1.740 195 M HN 0.537 nan 8.290 nan 0.000 0.464 196 C N 0.266 119.197 119.300 -0.615 0.000 3.236 196 C HA 0.904 5.364 4.460 -0.001 0.000 0.312 196 C C -0.979 173.998 174.990 -0.020 0.000 1.374 196 C CA -0.851 57.990 59.018 -0.296 0.000 1.455 196 C CB 2.175 29.852 27.740 -0.103 0.000 1.834 196 C HN 0.643 nan 8.230 nan 0.000 0.460 197 V N 0.898 120.917 119.914 0.176 0.000 2.686 197 V HA 0.879 4.998 4.120 -0.001 0.000 0.306 197 V C 0.164 176.346 176.094 0.146 0.000 1.065 197 V CA 0.101 62.532 62.300 0.219 0.000 0.894 197 V CB 1.757 33.762 31.823 0.303 0.000 1.004 197 V HN 1.252 nan 8.190 nan 0.000 0.424 198 G N 2.697 111.587 108.800 0.151 0.000 2.612 198 G HA2 0.769 4.729 3.960 -0.001 0.000 0.298 198 G HA3 0.769 4.729 3.960 -0.001 0.000 0.298 198 G C -1.785 173.188 174.900 0.121 0.000 1.336 198 G CA -0.635 44.525 45.100 0.101 0.000 0.953 198 G HN 0.595 nan 8.290 nan 0.000 0.482 199 V N 1.374 121.312 119.914 0.041 0.000 2.925 199 V HA 0.552 4.672 4.120 -0.001 0.000 0.311 199 V C -2.328 173.677 176.094 -0.148 0.000 1.104 199 V CA -1.510 60.787 62.300 -0.005 0.000 0.954 199 V CB 2.793 34.612 31.823 -0.007 0.000 1.022 199 V HN 0.615 nan 8.190 nan 0.000 0.427 200 P HA 0.479 nan 4.420 nan 0.000 0.279 200 P C -1.219 175.653 177.300 -0.713 0.000 1.276 200 P CA -0.426 62.339 63.100 -0.558 0.000 0.801 200 P CB 0.683 31.869 31.700 -0.856 0.000 1.127 201 I N 0.895 121.018 120.570 -0.745 0.000 2.497 201 I HA 0.317 4.487 4.170 -0.001 0.000 0.284 201 I C -0.533 175.231 176.117 -0.588 0.000 1.060 201 I CA -0.306 60.653 61.300 -0.569 0.000 1.071 201 I CB 0.608 38.447 38.000 -0.268 0.000 1.216 201 I HN 0.285 nan 8.210 nan 0.000 0.442 202 F N 4.767 124.591 119.950 -0.211 0.000 2.378 202 F HA 0.341 4.868 4.527 -0.001 0.000 0.325 202 F C 1.127 176.821 175.800 -0.177 0.000 1.097 202 F CA -0.558 57.237 58.000 -0.343 0.000 1.079 202 F CB 1.230 39.709 39.000 -0.868 0.000 1.240 202 F HN 0.494 nan 8.300 nan 0.000 0.519 203 D N -0.620 119.839 120.400 0.098 0.000 2.538 203 D HA 0.132 4.772 4.640 -0.001 0.000 0.262 203 D C 0.985 177.434 176.300 0.248 0.000 1.186 203 D CA -0.076 54.032 54.000 0.180 0.000 1.090 203 D CB -0.378 40.524 40.800 0.170 0.000 1.187 203 D HN 0.456 nan 8.370 nan 0.000 0.614 204 H N -0.020 119.112 119.070 0.104 0.000 2.287 204 H HA -0.094 4.461 4.556 -0.001 0.000 0.292 204 H C 0.726 176.123 175.328 0.114 0.000 1.068 204 H CA 2.276 58.392 56.048 0.113 0.000 1.192 204 H CB -0.908 28.900 29.762 0.077 0.000 1.360 204 H HN 0.411 nan 8.280 nan 0.000 0.516 205 N N 0.296 119.132 118.700 0.226 0.000 2.410 205 N HA 0.200 4.940 4.740 -0.001 0.000 0.231 205 N C 0.209 175.746 175.510 0.045 0.000 1.172 205 N CA 0.654 53.782 53.050 0.129 0.000 0.849 205 N CB 0.138 38.686 38.487 0.102 0.000 1.116 205 N HN 0.554 nan 8.380 nan 0.000 0.485 206 G N 0.732 109.480 108.800 -0.087 0.000 2.393 206 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.299 206 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.299 206 G C -0.521 174.251 174.900 -0.213 0.000 0.990 206 G CA 0.196 45.014 45.100 -0.470 0.000 1.118 206 G HN 0.543 nan 8.290 nan 0.000 0.513 207 Y N 0.973 121.229 120.300 -0.073 0.000 2.387 207 Y HA 0.624 5.174 4.550 -0.001 0.000 0.330 207 Y C -2.095 173.920 175.900 0.192 0.000 1.133 207 Y CA -2.674 55.450 58.100 0.040 0.000 1.152 207 Y CB 2.114 40.592 38.460 0.031 0.000 1.215 207 Y HN 0.093 nan 8.280 nan 0.000 0.466 208 P HA 0.016 nan 4.420 nan 0.000 0.260 208 P C 0.294 177.421 177.300 -0.289 0.000 1.651 208 P CA 0.176 63.128 63.100 -0.246 0.000 1.139 208 P CB 0.352 31.923 31.700 -0.215 0.000 1.756 209 V N 0.600 120.475 119.914 -0.065 0.000 3.608 209 V HA 0.567 4.687 4.120 -0.001 0.000 0.269 209 V C 0.579 176.636 176.094 -0.063 0.000 1.245 209 V CA 0.468 62.783 62.300 0.026 0.000 1.138 209 V CB -0.482 31.403 31.823 0.104 0.000 0.841 209 V HN 0.462 nan 8.190 nan 0.000 0.451 210 A N -0.835 121.905 122.820 -0.133 0.000 2.602 210 A HA 0.902 5.222 4.320 -0.001 0.000 0.290 210 A C -0.295 177.192 177.584 -0.163 0.000 1.114 210 A CA -0.182 51.774 52.037 -0.135 0.000 0.683 210 A CB 1.224 20.156 19.000 -0.113 0.000 1.281 210 A HN 1.073 nan 8.150 nan 0.000 0.416 211 G N -0.412 108.319 108.800 -0.116 0.000 2.719 211 G HA2 0.706 4.665 3.960 -0.001 0.000 0.298 211 G HA3 0.706 4.665 3.960 -0.001 0.000 0.298 211 G C -0.904 173.972 174.900 -0.040 0.000 1.433 211 G CA 0.106 45.148 45.100 -0.097 0.000 1.034 211 G HN 1.932 nan 8.290 nan 0.000 0.517 212 V N 0.126 120.017 119.914 -0.038 0.000 2.555 212 V HA 0.967 5.087 4.120 -0.001 0.000 0.302 212 V C -0.084 176.027 176.094 0.028 0.000 1.038 212 V CA -0.581 61.721 62.300 0.003 0.000 0.887 212 V CB 1.148 32.956 31.823 -0.026 0.000 0.991 212 V HN 1.392 nan 8.190 nan 0.000 0.434 213 S N 3.812 119.554 115.700 0.070 0.000 2.596 213 S HA 0.786 5.256 4.470 -0.001 0.000 0.270 213 S C -1.052 173.598 174.600 0.084 0.000 1.155 213 S CA -0.884 57.364 58.200 0.081 0.000 0.827 213 S CB 1.718 64.973 63.200 0.093 0.000 1.130 213 S HN 0.831 nan 8.310 nan 0.000 0.467 214 I N 1.834 122.447 120.570 0.072 0.000 2.412 214 I HA 0.544 4.714 4.170 -0.001 0.000 0.296 214 I C -0.419 175.787 176.117 0.148 0.000 0.987 214 I CA -0.353 60.956 61.300 0.014 0.000 1.180 214 I CB 2.046 39.933 38.000 -0.189 0.000 1.340 214 I HN 0.710 nan 8.210 nan 0.000 0.455 215 S N 3.230 119.021 115.700 0.152 0.000 2.536 215 S HA 0.917 5.386 4.470 -0.001 0.000 0.287 215 S C -0.173 174.565 174.600 0.229 0.000 1.101 215 S CA -0.715 57.603 58.200 0.197 0.000 0.950 215 S CB 2.224 65.552 63.200 0.214 0.000 1.056 215 S HN 0.942 nan 8.310 nan 0.000 0.481 216 G N 0.350 109.327 108.800 0.296 0.000 2.488 216 G HA2 0.511 4.471 3.960 -0.001 0.000 0.301 216 G HA3 0.511 4.471 3.960 -0.001 0.000 0.301 216 G C -1.345 173.727 174.900 0.287 0.000 1.339 216 G CA -0.603 44.689 45.100 0.320 0.000 0.803 216 G HN 0.648 nan 8.290 nan 0.000 0.482 217 V N 1.310 121.370 119.914 0.243 0.000 2.843 217 V HA 0.380 4.500 4.120 -0.001 0.000 0.305 217 V C 2.049 178.302 176.094 0.265 0.000 1.065 217 V CA 0.695 63.100 62.300 0.174 0.000 1.116 217 V CB 0.981 32.878 31.823 0.122 0.000 0.968 217 V HN 1.354 nan 8.190 nan 0.000 0.487 218 A N 4.676 127.582 122.820 0.143 0.000 1.903 218 A HA -0.215 4.105 4.320 -0.001 0.000 0.219 218 A C 2.223 179.950 177.584 0.237 0.000 1.191 218 A CA 2.101 54.225 52.037 0.146 0.000 0.638 218 A CB -0.597 18.438 19.000 0.058 0.000 0.823 218 A HN 0.902 nan 8.150 nan 0.000 0.451 219 R N -0.328 120.272 120.500 0.167 0.000 2.134 219 R HA -0.232 4.107 4.340 -0.001 0.000 0.248 219 R C 2.193 178.581 176.300 0.147 0.000 1.143 219 R CA 2.020 58.198 56.100 0.130 0.000 0.957 219 R CB -0.446 29.908 30.300 0.089 0.000 0.867 219 R HN 0.573 nan 8.270 nan 0.000 0.441 220 K N -0.016 120.499 120.400 0.191 0.000 2.147 220 K HA -0.079 4.240 4.320 -0.001 0.000 0.205 220 K C 0.397 176.994 176.600 -0.004 0.000 1.049 220 K CA 0.738 57.072 56.287 0.078 0.000 0.936 220 K CB -0.082 32.436 32.500 0.030 0.000 0.722 220 K HN 0.036 nan 8.250 nan 0.000 0.446 221 F N 2.537 122.548 119.950 0.101 0.000 2.662 221 F HA -0.002 4.525 4.527 -0.001 0.000 0.343 221 F C 1.032 176.839 175.800 0.011 0.000 1.302 221 F CA -0.156 57.890 58.000 0.077 0.000 1.142 221 F CB -0.898 38.177 39.000 0.125 0.000 1.524 221 F HN -0.037 nan 8.300 nan 0.000 0.668 222 T N -2.032 112.529 114.554 0.011 0.000 2.862 222 T HA 0.236 4.585 4.350 -0.001 0.000 0.276 222 T C 1.342 176.032 174.700 -0.017 0.000 0.974 222 T CA -0.884 61.217 62.100 0.001 0.000 0.966 222 T CB 1.342 70.184 68.868 -0.044 0.000 1.072 222 T HN 0.345 nan 8.240 nan 0.000 0.538 223 E N 1.188 121.387 120.200 -0.001 0.000 2.070 223 E HA -0.210 4.140 4.350 -0.001 0.000 0.197 223 E C 2.139 178.715 176.600 -0.041 0.000 1.004 223 E CA 1.819 58.221 56.400 0.004 0.000 0.805 223 E CB -0.249 29.457 29.700 0.009 0.000 0.744 223 E HN 0.886 nan 8.360 nan 0.000 0.451 224 E N 1.335 121.489 120.200 -0.076 0.000 2.072 224 E HA -0.154 4.196 4.350 -0.001 0.000 0.190 224 E C 1.984 178.449 176.600 -0.225 0.000 0.982 224 E CA 0.873 57.203 56.400 -0.116 0.000 0.803 224 E CB -0.306 29.334 29.700 -0.100 0.000 0.755 224 E HN -0.012 nan 8.360 nan 0.000 0.453 225 K N 1.379 121.593 120.400 -0.311 0.000 1.991 225 K HA -0.026 4.293 4.320 -0.001 0.000 0.212 225 K C 2.269 178.421 176.600 -0.747 0.000 1.049 225 K CA 1.175 57.068 56.287 -0.656 0.000 0.932 225 K CB -0.650 31.436 32.500 -0.689 0.000 0.717 225 K HN 0.143 nan 8.250 nan 0.000 0.441 226 I N 1.041 121.396 120.570 -0.358 0.000 2.113 226 I HA -0.369 3.801 4.170 -0.001 0.000 0.242 226 I C 2.221 178.239 176.117 -0.165 0.000 1.057 226 I CA 1.556 62.790 61.300 -0.110 0.000 1.314 226 I CB -0.322 37.728 38.000 0.084 0.000 1.022 226 I HN 0.316 nan 8.210 nan 0.000 0.408 227 E N 0.288 120.402 120.200 -0.143 0.000 2.130 227 E HA -0.304 4.046 4.350 -0.001 0.000 0.196 227 E C 1.988 178.495 176.600 -0.155 0.000 0.998 227 E CA 1.585 57.910 56.400 -0.125 0.000 0.806 227 E CB -0.222 29.438 29.700 -0.067 0.000 0.738 227 E HN 0.576 nan 8.360 nan 0.000 0.459 228 E N -0.557 119.515 120.200 -0.212 0.000 2.046 228 E HA -0.173 4.177 4.350 -0.001 0.000 0.190 228 E C 1.867 178.438 176.600 -0.048 0.000 0.982 228 E CA 0.717 57.016 56.400 -0.169 0.000 0.800 228 E CB -0.032 29.512 29.700 -0.259 0.000 0.756 228 E HN 0.175 nan 8.360 nan 0.000 0.449 229 Y N 1.064 121.283 120.300 -0.136 0.000 2.133 229 Y HA -0.172 4.378 4.550 -0.001 0.000 0.287 229 Y C 2.887 178.700 175.900 -0.145 0.000 1.134 229 Y CA 1.274 59.300 58.100 -0.123 0.000 1.133 229 Y CB -1.263 37.136 38.460 -0.102 0.000 0.987 229 Y HN 0.177 nan 8.280 nan 0.000 0.502 230 S N -0.403 115.245 115.700 -0.087 0.000 2.440 230 S HA -0.186 4.284 4.470 -0.001 0.000 0.238 230 S C 1.573 176.057 174.600 -0.193 0.000 1.010 230 S CA 1.480 59.486 58.200 -0.323 0.000 0.972 230 S CB -0.402 62.150 63.200 -1.080 0.000 0.774 230 S HN 0.340 nan 8.310 nan 0.000 0.501 231 D N 1.635 121.967 120.400 -0.113 0.000 2.085 231 D HA -0.003 4.636 4.640 -0.001 0.000 0.199 231 D C 2.062 178.351 176.300 -0.019 0.000 0.981 231 D CA 1.238 55.206 54.000 -0.053 0.000 0.834 231 D CB -0.447 40.328 40.800 -0.041 0.000 0.992 231 D HN 0.297 nan 8.370 nan 0.000 0.457 232 V N 0.910 120.823 119.914 -0.001 0.000 2.490 232 V HA -0.186 3.933 4.120 -0.001 0.000 0.250 232 V C 2.442 178.538 176.094 0.005 0.000 1.061 232 V CA 0.845 63.149 62.300 0.007 0.000 1.064 232 V CB -0.367 31.466 31.823 0.016 0.000 0.670 232 V HN 0.162 nan 8.190 nan 0.000 0.461 233 L N 0.019 121.240 121.223 -0.004 0.000 1.976 233 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 233 L C 2.468 179.333 176.870 -0.008 0.000 1.071 233 L CA 1.932 56.767 54.840 -0.009 0.000 0.746 233 L CB -0.887 41.164 42.059 -0.014 0.000 0.890 233 L HN 0.143 nan 8.230 nan 0.000 0.432 234 K N -0.225 120.170 120.400 -0.008 0.000 2.152 234 K HA -0.221 4.099 4.320 -0.001 0.000 0.206 234 K C 2.061 178.670 176.600 0.016 0.000 1.048 234 K CA 1.328 57.620 56.287 0.009 0.000 0.933 234 K CB -0.159 32.364 32.500 0.037 0.000 0.721 234 K HN 0.523 nan 8.250 nan 0.000 0.447 235 E N 0.422 120.633 120.200 0.019 0.000 2.051 235 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 235 E C 1.552 178.182 176.600 0.050 0.000 0.991 235 E CA 1.172 57.591 56.400 0.031 0.000 0.799 235 E CB 0.207 29.922 29.700 0.026 0.000 0.748 235 E HN 0.031 nan 8.360 nan 0.000 0.449 236 K N 0.293 120.727 120.400 0.056 0.000 2.103 236 K HA -0.028 4.292 4.320 -0.001 0.000 0.204 236 K C 2.083 178.685 176.600 0.004 0.000 1.052 236 K CA 0.902 57.248 56.287 0.099 0.000 0.945 236 K CB -0.525 32.041 32.500 0.110 0.000 0.722 236 K HN 0.185 nan 8.250 nan 0.000 0.443 237 A N 1.948 124.754 122.820 -0.023 0.000 1.859 237 A HA -0.288 4.032 4.320 -0.001 0.000 0.217 237 A C 2.249 179.804 177.584 -0.050 0.000 1.198 237 A CA 2.285 54.278 52.037 -0.074 0.000 0.629 237 A CB -0.775 18.166 19.000 -0.098 0.000 0.830 237 A HN 0.519 nan 8.150 nan 0.000 0.446 238 E N -0.511 119.687 120.200 -0.003 0.000 2.070 238 E HA -0.325 4.025 4.350 -0.001 0.000 0.197 238 E C 1.969 178.585 176.600 0.026 0.000 1.004 238 E CA 1.867 58.288 56.400 0.035 0.000 0.805 238 E CB -0.191 29.534 29.700 0.041 0.000 0.744 238 E HN 0.636 nan 8.360 nan 0.000 0.451 239 E N 0.653 120.863 120.200 0.017 0.000 2.051 239 E HA -0.176 4.173 4.350 -0.001 0.000 0.192 239 E C 1.963 178.523 176.600 -0.066 0.000 0.991 239 E CA 1.742 58.149 56.400 0.012 0.000 0.799 239 E CB -0.309 29.447 29.700 0.095 0.000 0.748 239 E HN 0.481 nan 8.360 nan 0.000 0.449 240 I N 0.183 120.663 120.570 -0.150 0.000 2.163 240 I HA -0.260 3.909 4.170 -0.001 0.000 0.240 240 I C 2.384 178.472 176.117 -0.048 0.000 1.081 240 I CA 1.260 62.454 61.300 -0.177 0.000 1.353 240 I CB -0.443 37.439 38.000 -0.196 0.000 1.054 240 I HN 0.058 nan 8.210 nan 0.000 0.407 241 S N 0.665 116.360 115.700 -0.007 0.000 2.380 241 S HA -0.254 4.215 4.470 -0.001 0.000 0.229 241 S C 2.015 176.722 174.600 0.178 0.000 1.043 241 S CA 1.477 59.739 58.200 0.103 0.000 1.038 241 S CB -0.463 62.856 63.200 0.198 0.000 0.872 241 S HN 0.357 nan 8.310 nan 0.000 0.456 242 R N 1.068 121.637 120.500 0.115 0.000 2.115 242 R HA -0.134 4.205 4.340 -0.001 0.000 0.239 242 R C 2.331 178.679 176.300 0.080 0.000 1.133 242 R CA 1.603 57.753 56.100 0.083 0.000 0.935 242 R CB -0.330 29.989 30.300 0.032 0.000 0.853 242 R HN 0.148 nan 8.270 nan 0.000 0.433 243 K N 0.548 120.979 120.400 0.051 0.000 2.173 243 K HA -0.138 4.181 4.320 -0.001 0.000 0.207 243 K C 1.380 178.036 176.600 0.092 0.000 1.046 243 K CA 1.072 57.391 56.287 0.053 0.000 0.929 243 K CB -0.262 32.252 32.500 0.023 0.000 0.720 243 K HN 0.029 nan 8.250 nan 0.000 0.453 244 L N 0.185 121.480 121.223 0.119 0.000 2.713 244 L HA 0.136 4.476 4.340 -0.001 0.000 0.245 244 L C 0.673 177.695 176.870 0.255 0.000 1.169 244 L CA 0.795 55.743 54.840 0.179 0.000 0.962 244 L CB -0.877 41.275 42.059 0.155 0.000 1.161 244 L HN 0.395 nan 8.230 nan 0.000 0.427 245 G N -1.212 107.680 108.800 0.154 0.000 2.314 245 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.292 245 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.292 245 G C -0.161 174.815 174.900 0.127 0.000 1.059 245 G CA 0.485 45.602 45.100 0.028 0.000 0.982 245 G HN 0.315 nan 8.290 nan 0.000 0.505 246 Y N 0.000 120.319 120.300 0.031 0.000 2.660 246 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 246 Y CA 0.000 58.133 58.100 0.055 0.000 1.940 246 Y CB 0.000 38.538 38.460 0.130 0.000 1.050 246 Y HN 0.000 nan 8.280 nan 0.000 0.758