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 1s50_1_A DATA FIRST_RESID 2 DATA SEQUENCE SNRSLIVTTI LEEPYVLFKK SDKPLYGNDR FEGYCIDLLR ELSTILGFTY DATA SEQUENCE EIRLVEDGKY GAQDDVNGQW NGMVRELIDH KADLAVAPLA ITYVREKVID DATA SEQUENCE FSKPFMTLGI SILYRKGTPI DSADDLAKQT KIEYGAVEDG ATMTFFKKSK DATA SEQUENCE ISTYDKMWAF MSSRRQSVLV KSNEEGIQRV LTSDYAFLME STTIEFVTQR DATA SEQUENCE NcNLTQIGGL IDSKGYGVGT PMGSPYRDKI TIAILQLQEE GKLHMMKEKW DATA SEQUENCE WRGNGcPE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.614 174.600 0.023 0.000 1.055 2 S CA 0.000 58.210 58.200 0.017 0.000 1.107 2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 3 N N 4.266 122.985 118.700 0.032 0.000 2.430 3 N HA 0.204 5.022 4.740 0.130 0.000 0.265 3 N C 0.444 175.980 175.510 0.044 0.000 1.100 3 N CA -0.304 52.773 53.050 0.045 0.000 0.961 3 N CB 0.918 39.445 38.487 0.066 0.000 1.075 3 N HN 0.746 nan 8.380 nan 0.000 0.478 4 R N 0.729 121.251 120.500 0.036 0.000 2.694 4 R HA 0.194 4.612 4.340 0.130 0.000 0.268 4 R C -0.234 176.087 176.300 0.034 0.000 1.061 4 R CA -0.258 55.858 56.100 0.026 0.000 1.133 4 R CB 0.309 30.616 30.300 0.012 0.000 1.020 4 R HN 0.223 nan 8.270 nan 0.000 0.475 5 S N 2.282 118.000 115.700 0.030 0.000 2.580 5 S HA 0.209 4.757 4.470 0.130 0.000 0.274 5 S C 0.341 174.943 174.600 0.003 0.000 1.329 5 S CA -0.738 57.492 58.200 0.049 0.000 1.036 5 S CB 0.563 63.788 63.200 0.042 0.000 0.919 5 S HN 0.366 nan 8.310 nan 0.000 0.515 6 L N 2.863 124.071 121.223 -0.025 0.000 2.371 6 L HA 0.339 4.756 4.340 0.130 0.000 0.272 6 L C -0.147 176.673 176.870 -0.084 0.000 1.124 6 L CA -0.630 54.099 54.840 -0.185 0.000 0.816 6 L CB 0.263 42.011 42.059 -0.519 0.000 1.129 6 L HN 0.427 nan 8.230 nan 0.000 0.448 7 I N 3.540 124.039 120.570 -0.119 0.000 2.325 7 I HA 0.200 4.448 4.170 0.130 0.000 0.291 7 I C 0.056 176.100 176.117 -0.120 0.000 1.019 7 I CA -0.243 61.014 61.300 -0.073 0.000 1.302 7 I CB 1.327 39.287 38.000 -0.066 0.000 1.401 7 I HN 0.178 nan 8.210 nan 0.000 0.485 8 V N 5.716 125.575 119.914 -0.092 0.000 2.357 8 V HA 0.285 4.483 4.120 0.130 0.000 0.284 8 V C 0.458 176.460 176.094 -0.154 0.000 1.018 8 V CA -0.559 61.650 62.300 -0.151 0.000 0.841 8 V CB 1.701 33.415 31.823 -0.181 0.000 0.991 8 V HN 0.824 nan 8.190 nan 0.000 0.437 9 T N 3.685 118.143 114.554 -0.161 0.000 2.909 9 T HA 0.633 5.061 4.350 0.130 0.000 0.286 9 T C -0.161 174.415 174.700 -0.206 0.000 1.002 9 T CA 0.203 62.204 62.100 -0.164 0.000 1.074 9 T CB 1.382 70.169 68.868 -0.135 0.000 0.984 9 T HN 0.931 nan 8.240 nan 0.000 0.495 10 T N 3.089 117.497 114.554 -0.243 0.000 2.648 10 T HA 0.659 5.087 4.350 0.130 0.000 0.304 10 T C -1.878 172.640 174.700 -0.303 0.000 1.312 10 T CA -0.643 61.288 62.100 -0.282 0.000 1.023 10 T CB 0.994 69.664 68.868 -0.330 0.000 1.612 10 T HN 0.694 nan 8.240 nan 0.000 0.487 11 I N 1.250 121.624 120.570 -0.325 0.000 2.827 11 I HA 0.514 4.762 4.170 0.130 0.000 0.298 11 I C -1.211 174.759 176.117 -0.246 0.000 1.235 11 I CA -1.270 59.843 61.300 -0.312 0.000 1.021 11 I CB 1.791 39.502 38.000 -0.482 0.000 1.259 11 I HN 0.618 nan 8.210 nan 0.000 0.427 12 L N 5.515 126.620 121.223 -0.197 0.000 2.477 12 L HA 0.244 4.662 4.340 0.130 0.000 0.272 12 L C -0.585 176.241 176.870 -0.073 0.000 1.157 12 L CA 0.595 55.333 54.840 -0.169 0.000 0.889 12 L CB 0.103 42.053 42.059 -0.180 0.000 1.158 12 L HN 0.485 nan 8.230 nan 0.000 0.473 13 E N 2.813 122.988 120.200 -0.041 0.000 2.539 13 E HA 0.111 4.538 4.350 0.130 0.000 0.332 13 E C -0.957 175.667 176.600 0.040 0.000 0.910 13 E CA -0.382 56.058 56.400 0.067 0.000 0.785 13 E CB 1.019 30.806 29.700 0.145 0.000 1.406 13 E HN 0.495 nan 8.360 nan 0.000 0.391 14 E N 4.936 125.095 120.200 -0.068 0.000 2.373 14 E HA 0.185 4.613 4.350 0.130 0.000 0.267 14 E C -1.673 174.479 176.600 -0.748 0.000 1.032 14 E CA -1.568 54.640 56.400 -0.320 0.000 0.889 14 E CB 0.814 30.410 29.700 -0.173 0.000 0.984 14 E HN 0.283 nan 8.360 nan 0.000 0.425 15 P HA 0.062 nan 4.420 nan 0.000 0.266 15 P C -0.311 176.461 177.300 -0.880 0.000 1.561 15 P CA 0.099 62.548 63.100 -1.086 0.000 1.089 15 P CB 0.036 30.901 31.700 -1.393 0.000 1.534 16 Y N -0.161 119.866 120.300 -0.455 0.000 2.206 16 Y HA 0.072 4.685 4.550 0.105 0.000 0.292 16 Y C 1.342 177.036 175.900 -0.343 0.000 1.123 16 Y CA 0.707 58.636 58.100 -0.286 0.000 1.142 16 Y CB -0.080 38.291 38.460 -0.149 0.000 1.006 16 Y HN -0.265 nan 8.280 nan 0.000 0.518 17 V N 1.852 121.684 119.914 -0.136 0.000 2.711 17 V HA 0.452 4.650 4.120 0.130 0.000 0.304 17 V C -0.873 175.126 176.094 -0.159 0.000 1.097 17 V CA -1.005 61.189 62.300 -0.177 0.000 0.906 17 V CB 1.994 33.704 31.823 -0.188 0.000 1.015 17 V HN 0.165 nan 8.190 nan 0.000 0.427 18 L N 0.508 121.660 121.223 -0.118 0.000 2.568 18 L HA 0.745 5.163 4.340 0.130 0.000 0.257 18 L C -1.243 175.617 176.870 -0.016 0.000 1.024 18 L CA -0.936 53.841 54.840 -0.105 0.000 0.854 18 L CB 2.127 44.157 42.059 -0.048 0.000 1.460 18 L HN 0.390 nan 8.230 nan 0.000 0.409 19 F N 1.458 121.438 119.950 0.051 0.000 2.472 19 F HA 0.295 4.902 4.527 0.133 0.000 0.364 19 F C 0.901 176.685 175.800 -0.027 0.000 1.090 19 F CA -0.276 57.696 58.000 -0.046 0.000 1.188 19 F CB 1.013 39.968 39.000 -0.076 0.000 1.105 19 F HN 0.486 nan 8.300 nan 0.000 0.536 20 K N 5.181 125.680 120.400 0.165 0.000 2.412 20 K HA 0.104 4.502 4.320 0.130 0.000 0.281 20 K C -0.349 176.288 176.600 0.062 0.000 1.027 20 K CA -0.385 55.969 56.287 0.111 0.000 0.989 20 K CB 0.551 33.104 32.500 0.090 0.000 0.935 20 K HN 0.555 nan 8.250 nan 0.000 0.475 21 K N 2.126 122.564 120.400 0.064 0.000 2.218 21 K HA 0.157 4.555 4.320 0.130 0.000 0.276 21 K C -0.628 175.977 176.600 0.008 0.000 1.022 21 K CA -0.337 55.966 56.287 0.027 0.000 0.946 21 K CB 1.264 33.787 32.500 0.038 0.000 1.000 21 K HN 0.785 nan 8.250 nan 0.000 0.468 22 S N -0.291 115.397 115.700 -0.020 0.000 2.565 22 S HA 0.132 4.680 4.470 0.130 0.000 0.269 22 S C -0.110 174.470 174.600 -0.033 0.000 1.153 22 S CA -0.901 57.285 58.200 -0.023 0.000 0.835 22 S CB 1.216 64.395 63.200 -0.035 0.000 1.122 22 S HN 0.693 nan 8.310 nan 0.000 0.462 23 D N 0.497 120.884 120.400 -0.022 0.000 2.289 23 D HA 0.098 4.815 4.640 0.130 0.000 0.207 23 D C 0.172 176.454 176.300 -0.030 0.000 0.966 23 D CA 0.841 54.828 54.000 -0.022 0.000 0.868 23 D CB -0.072 40.722 40.800 -0.011 0.000 0.943 23 D HN 0.563 nan 8.370 nan 0.000 0.514 24 K N 0.316 120.697 120.400 -0.033 0.000 2.267 24 K HA 0.504 4.902 4.320 0.130 0.000 0.246 24 K C -2.699 173.851 176.600 -0.082 0.000 0.954 24 K CA -2.194 54.073 56.287 -0.034 0.000 0.824 24 K CB 1.750 34.248 32.500 -0.004 0.000 1.167 24 K HN -0.139 nan 8.250 nan 0.000 0.431 25 P HA 0.047 nan 4.420 nan 0.000 0.267 25 P C -0.977 176.082 177.300 -0.401 0.000 1.200 25 P CA 0.123 63.041 63.100 -0.302 0.000 0.772 25 P CB 0.470 31.978 31.700 -0.319 0.000 0.855 26 L N 3.046 123.938 121.223 -0.552 0.000 2.346 26 L HA 0.517 4.934 4.340 0.130 0.000 0.274 26 L C -0.557 175.928 176.870 -0.643 0.000 1.007 26 L CA -0.760 53.837 54.840 -0.405 0.000 0.818 26 L CB 1.128 43.047 42.059 -0.232 0.000 1.284 26 L HN 0.380 nan 8.230 nan 0.000 0.424 27 Y N 0.196 120.461 120.300 -0.059 0.000 2.570 27 Y HA 0.685 5.314 4.550 0.131 0.000 0.345 27 Y C 0.917 176.809 175.900 -0.012 0.000 1.014 27 Y CA -0.035 58.037 58.100 -0.046 0.000 1.063 27 Y CB 1.797 40.240 38.460 -0.028 0.000 1.272 27 Y HN 0.780 nan 8.280 nan 0.000 0.477 28 G N 1.672 110.580 108.800 0.180 0.000 2.614 28 G HA2 -0.410 3.628 3.960 0.130 0.000 0.303 28 G HA3 -0.410 3.628 3.960 0.130 0.000 0.303 28 G C 0.834 175.862 174.900 0.214 0.000 1.270 28 G CA 0.733 45.940 45.100 0.178 0.000 0.988 28 G HN 0.709 nan 8.290 nan 0.000 0.551 29 N N 1.551 120.394 118.700 0.238 0.000 2.272 29 N HA -0.060 4.757 4.740 0.130 0.000 0.185 29 N C 1.606 177.280 175.510 0.274 0.000 1.014 29 N CA 1.629 54.884 53.050 0.343 0.000 0.870 29 N CB -0.418 38.217 38.487 0.247 0.000 0.975 29 N HN 0.558 nan 8.380 nan 0.000 0.433 30 D N 0.609 121.091 120.400 0.137 0.000 2.309 30 D HA -0.098 4.620 4.640 0.130 0.000 0.212 30 D C 1.689 177.985 176.300 -0.007 0.000 0.968 30 D CA 0.501 54.547 54.000 0.078 0.000 0.882 30 D CB -0.104 40.730 40.800 0.057 0.000 0.918 30 D HN 0.355 nan 8.370 nan 0.000 0.503 31 R N -0.522 119.886 120.500 -0.154 0.000 2.189 31 R HA -0.010 4.407 4.340 0.130 0.000 0.223 31 R C 0.345 176.414 176.300 -0.385 0.000 1.092 31 R CA 0.500 56.365 56.100 -0.391 0.000 0.989 31 R CB 0.013 29.883 30.300 -0.716 0.000 0.876 31 R HN 0.148 nan 8.270 nan 0.000 0.457 32 F N 0.489 120.523 119.950 0.139 0.000 2.470 32 F HA 0.304 4.908 4.527 0.128 0.000 0.329 32 F C 0.337 176.163 175.800 0.043 0.000 1.072 32 F CA -1.090 56.953 58.000 0.072 0.000 0.989 32 F CB 1.326 40.331 39.000 0.008 0.000 1.193 32 F HN -0.055 nan 8.300 nan 0.000 0.481 33 E N 0.384 120.693 120.200 0.182 0.000 2.433 33 E HA 0.829 5.257 4.350 0.130 0.000 0.278 33 E C -0.750 175.694 176.600 -0.259 0.000 0.976 33 E CA -1.315 55.130 56.400 0.074 0.000 0.793 33 E CB 2.445 32.281 29.700 0.226 0.000 1.311 33 E HN 0.983 nan 8.360 nan 0.000 0.460 34 G N -0.117 108.220 108.800 -0.772 0.000 2.351 34 G HA2 -0.145 3.893 3.960 0.130 0.000 0.353 34 G HA3 -0.145 3.893 3.960 0.130 0.000 0.353 34 G C -0.546 173.495 174.900 -1.431 0.000 1.358 34 G CA -0.320 43.786 45.100 -1.656 0.000 0.995 34 G HN 0.692 nan 8.290 nan 0.000 0.611 35 Y N -0.160 119.183 120.300 -1.595 0.000 2.114 35 Y HA -0.173 4.465 4.550 0.146 0.000 0.282 35 Y C 2.995 178.728 175.900 -0.279 0.000 1.165 35 Y CA 3.167 60.871 58.100 -0.659 0.000 1.148 35 Y CB -0.275 38.106 38.460 -0.131 0.000 0.972 35 Y HN 0.570 nan 8.280 nan 0.000 0.504 36 C N 0.004 119.298 119.300 -0.010 0.000 2.446 36 C HA -0.100 4.437 4.460 0.130 0.000 0.279 36 C C 2.600 177.455 174.990 -0.225 0.000 1.366 36 C CA 0.338 59.303 59.018 -0.088 0.000 1.763 36 C CB -1.296 26.436 27.740 -0.013 0.000 1.929 36 C HN 0.603 nan 8.230 nan 0.000 0.509 37 I N 1.127 121.557 120.570 -0.232 0.000 2.286 37 I HA -0.087 4.160 4.170 0.130 0.000 0.245 37 I C 2.094 178.132 176.117 -0.132 0.000 1.104 37 I CA 1.650 62.851 61.300 -0.164 0.000 1.397 37 I CB -1.412 36.535 38.000 -0.088 0.000 1.072 37 I HN 0.288 nan 8.210 nan 0.000 0.417 38 D N 0.759 121.076 120.400 -0.138 0.000 2.144 38 D HA -0.155 4.562 4.640 0.130 0.000 0.199 38 D C 2.168 178.359 176.300 -0.181 0.000 0.984 38 D CA 0.842 54.798 54.000 -0.074 0.000 0.834 38 D CB -0.232 40.590 40.800 0.036 0.000 0.955 38 D HN 0.160 nan 8.370 nan 0.000 0.465 39 L N 0.600 121.627 121.223 -0.327 0.000 2.017 39 L HA -0.109 4.309 4.340 0.130 0.000 0.208 39 L C 2.073 178.792 176.870 -0.251 0.000 1.073 39 L CA 1.312 55.940 54.840 -0.354 0.000 0.745 39 L CB -0.761 40.985 42.059 -0.522 0.000 0.894 39 L HN 0.022 nan 8.230 nan 0.000 0.432 40 L N -0.194 120.872 121.223 -0.262 0.000 2.012 40 L HA -0.211 4.207 4.340 0.130 0.000 0.210 40 L C 2.668 179.377 176.870 -0.269 0.000 1.073 40 L CA 1.779 56.443 54.840 -0.294 0.000 0.748 40 L CB -0.751 41.052 42.059 -0.426 0.000 0.891 40 L HN 0.264 nan 8.230 nan 0.000 0.431 41 R N -0.569 119.836 120.500 -0.158 0.000 2.091 41 R HA -0.160 4.258 4.340 0.130 0.000 0.238 41 R C 2.194 178.447 176.300 -0.079 0.000 1.136 41 R CA 1.617 57.700 56.100 -0.028 0.000 0.959 41 R CB -0.363 29.955 30.300 0.031 0.000 0.856 41 R HN 0.478 nan 8.270 nan 0.000 0.437 42 E N 0.696 120.837 120.200 -0.097 0.000 2.072 42 E HA -0.160 4.267 4.350 0.130 0.000 0.191 42 E C 2.162 178.698 176.600 -0.107 0.000 0.985 42 E CA 0.966 57.314 56.400 -0.087 0.000 0.801 42 E CB -0.119 29.534 29.700 -0.079 0.000 0.750 42 E HN 0.359 nan 8.360 nan 0.000 0.452 43 L N 1.278 122.430 121.223 -0.117 0.000 2.046 43 L HA -0.195 4.223 4.340 0.130 0.000 0.208 43 L C 2.750 179.446 176.870 -0.288 0.000 1.077 43 L CA 1.540 56.341 54.840 -0.065 0.000 0.747 43 L CB -0.663 41.434 42.059 0.064 0.000 0.896 43 L HN 0.154 nan 8.230 nan 0.000 0.432 44 S N -0.883 114.438 115.700 -0.631 0.000 2.382 44 S HA -0.199 4.349 4.470 0.130 0.000 0.228 44 S C 2.030 176.274 174.600 -0.595 0.000 1.027 44 S CA 1.597 59.019 58.200 -1.298 0.000 0.991 44 S CB -0.948 61.850 63.200 -0.670 0.000 0.823 44 S HN 0.595 nan 8.310 nan 0.000 0.469 45 T N 0.276 114.662 114.554 -0.281 0.000 2.896 45 T HA 0.207 4.635 4.350 0.130 0.000 0.263 45 T C 1.877 176.518 174.700 -0.098 0.000 1.050 45 T CA 0.799 62.812 62.100 -0.146 0.000 1.140 45 T CB -0.709 68.110 68.868 -0.081 0.000 0.877 45 T HN 0.422 nan 8.240 nan 0.000 0.457 46 I N 0.343 120.862 120.570 -0.085 0.000 2.252 46 I HA -0.031 4.217 4.170 0.130 0.000 0.245 46 I C 2.097 178.221 176.117 0.012 0.000 1.102 46 I CA 1.046 62.332 61.300 -0.023 0.000 1.385 46 I CB -0.189 37.811 38.000 -0.001 0.000 1.064 46 I HN 0.192 nan 8.210 nan 0.000 0.414 47 L N 0.148 121.389 121.223 0.031 0.000 2.307 47 L HA 0.227 4.645 4.340 0.130 0.000 0.211 47 L C 1.137 178.092 176.870 0.141 0.000 1.099 47 L CA 0.739 55.671 54.840 0.153 0.000 0.816 47 L CB -0.542 41.756 42.059 0.397 0.000 0.952 47 L HN 0.343 nan 8.230 nan 0.000 0.455 48 G N 0.289 109.095 108.800 0.010 0.000 2.643 48 G HA2 -0.217 3.821 3.960 0.130 0.000 0.280 48 G HA3 -0.217 3.821 3.960 0.130 0.000 0.280 48 G C -0.285 174.706 174.900 0.150 0.000 1.120 48 G CA 0.121 45.235 45.100 0.024 0.000 1.165 48 G HN 0.259 nan 8.290 nan 0.000 0.540 49 F N -0.862 119.150 119.950 0.103 0.000 2.645 49 F HA 0.908 5.511 4.527 0.128 0.000 0.310 49 F C 0.005 175.871 175.800 0.109 0.000 1.102 49 F CA -1.068 56.996 58.000 0.106 0.000 0.952 49 F CB 0.945 40.019 39.000 0.123 0.000 1.326 49 F HN 0.519 nan 8.300 nan 0.000 0.456 50 T N -0.202 114.583 114.554 0.385 0.000 2.944 50 T HA 0.815 5.243 4.350 0.130 0.000 0.284 50 T C -1.166 173.753 174.700 0.366 0.000 1.010 50 T CA -0.482 61.727 62.100 0.182 0.000 1.025 50 T CB 1.879 70.762 68.868 0.024 0.000 1.079 50 T HN 1.126 nan 8.240 nan 0.000 0.516 51 Y N -2.082 118.327 120.300 0.182 0.000 2.670 51 Y HA 0.785 5.414 4.550 0.131 0.000 0.334 51 Y C -1.033 174.908 175.900 0.069 0.000 1.185 51 Y CA -1.385 56.793 58.100 0.130 0.000 1.053 51 Y CB 1.508 40.092 38.460 0.208 0.000 1.298 51 Y HN 0.852 nan 8.280 nan 0.000 0.459 52 E N 1.924 122.281 120.200 0.261 0.000 2.241 52 E HA 0.490 4.918 4.350 0.130 0.000 0.263 52 E C -1.650 175.056 176.600 0.177 0.000 0.882 52 E CA -0.679 55.825 56.400 0.175 0.000 0.769 52 E CB 1.520 31.272 29.700 0.087 0.000 1.185 52 E HN 0.748 nan 8.360 nan 0.000 0.415 53 I N 4.213 124.899 120.570 0.193 0.000 2.395 53 I HA 0.335 4.583 4.170 0.130 0.000 0.289 53 I C 0.219 176.340 176.117 0.006 0.000 1.023 53 I CA -0.249 61.066 61.300 0.025 0.000 1.350 53 I CB 0.852 38.792 38.000 -0.101 0.000 1.409 53 I HN 0.330 nan 8.210 nan 0.000 0.507 54 R N 6.471 126.924 120.500 -0.078 0.000 2.514 54 R HA 0.508 4.926 4.340 0.130 0.000 0.296 54 R C -1.239 174.999 176.300 -0.103 0.000 1.012 54 R CA -0.918 55.164 56.100 -0.031 0.000 0.897 54 R CB 2.051 32.347 30.300 -0.006 0.000 1.184 54 R HN 0.523 nan 8.270 nan 0.000 0.440 55 L N 2.727 123.913 121.223 -0.061 0.000 2.453 55 L HA 0.126 4.544 4.340 0.130 0.000 0.272 55 L C 0.855 177.684 176.870 -0.069 0.000 1.182 55 L CA -0.333 54.449 54.840 -0.097 0.000 0.858 55 L CB 0.944 42.998 42.059 -0.008 0.000 1.120 55 L HN 0.364 nan 8.230 nan 0.000 0.474 56 V N 4.600 124.448 119.914 -0.110 0.000 2.539 56 V HA -0.129 4.069 4.120 0.130 0.000 0.300 56 V C 1.445 177.515 176.094 -0.040 0.000 1.019 56 V CA 0.649 62.899 62.300 -0.085 0.000 1.160 56 V CB 0.684 32.433 31.823 -0.123 0.000 0.901 56 V HN 0.974 nan 8.190 nan 0.000 0.481 57 E N 3.644 123.834 120.200 -0.017 0.000 2.070 57 E HA -0.239 4.189 4.350 0.130 0.000 0.197 57 E C 1.342 177.949 176.600 0.011 0.000 1.004 57 E CA 1.973 58.376 56.400 0.006 0.000 0.805 57 E CB 0.060 29.767 29.700 0.011 0.000 0.744 57 E HN 1.079 nan 8.360 nan 0.000 0.451 58 D N -1.325 119.081 120.400 0.010 0.000 2.328 58 D HA 0.041 4.758 4.640 0.130 0.000 0.226 58 D C 1.047 177.359 176.300 0.020 0.000 1.066 58 D CA 0.729 54.742 54.000 0.022 0.000 0.861 58 D CB -0.036 40.784 40.800 0.032 0.000 0.912 58 D HN 0.300 nan 8.370 nan 0.000 0.521 59 G N 0.256 109.054 108.800 -0.003 0.000 2.258 59 G HA2 -0.342 3.696 3.960 0.130 0.000 0.274 59 G HA3 -0.342 3.696 3.960 0.130 0.000 0.274 59 G C 0.008 174.904 174.900 -0.007 0.000 1.021 59 G CA 0.604 45.695 45.100 -0.016 0.000 0.798 59 G HN 0.514 nan 8.290 nan 0.000 0.507 60 K N -1.854 118.543 120.400 -0.005 0.000 2.281 60 K HA 0.609 5.007 4.320 0.130 0.000 0.242 60 K C 0.543 177.146 176.600 0.005 0.000 0.971 60 K CA -1.120 55.205 56.287 0.064 0.000 0.834 60 K CB 1.242 33.809 32.500 0.111 0.000 1.181 60 K HN -0.017 nan 8.250 nan 0.000 0.435 61 Y N 0.507 120.846 120.300 0.065 0.000 2.153 61 Y HA 0.110 4.745 4.550 0.141 0.000 0.289 61 Y C 1.095 177.065 175.900 0.117 0.000 1.119 61 Y CA 1.145 59.284 58.100 0.065 0.000 1.116 61 Y CB 0.508 39.008 38.460 0.067 0.000 1.004 61 Y HN 0.795 nan 8.280 nan 0.000 0.501 62 G N -0.776 108.229 108.800 0.342 0.000 2.380 62 G HA2 0.490 4.527 3.960 0.130 0.000 0.250 62 G HA3 0.490 4.527 3.960 0.130 0.000 0.250 62 G C -1.721 173.463 174.900 0.472 0.000 1.578 62 G CA -0.487 44.849 45.100 0.393 0.000 0.974 62 G HN 0.460 nan 8.290 nan 0.000 0.680 63 A N 1.901 124.897 122.820 0.294 0.000 2.587 63 A HA 0.916 5.313 4.320 0.130 0.000 0.293 63 A C -0.437 176.789 177.584 -0.595 0.000 1.087 63 A CA -0.520 51.442 52.037 -0.125 0.000 0.692 63 A CB 2.019 20.987 19.000 -0.053 0.000 1.291 63 A HN 1.128 nan 8.150 nan 0.000 0.407 64 Q N 0.810 119.943 119.800 -1.113 0.000 2.230 64 Q HA 0.319 4.737 4.340 0.130 0.000 0.253 64 Q C -0.959 174.754 176.000 -0.478 0.000 0.919 64 Q CA -0.595 54.552 55.803 -1.093 0.000 0.908 64 Q CB 1.165 29.051 28.738 -1.420 0.000 1.245 64 Q HN 0.771 nan 8.270 nan 0.000 0.437 65 D N 2.463 122.674 120.400 -0.315 0.000 2.304 65 D HA -0.020 4.697 4.640 0.130 0.000 0.250 65 D C -0.027 176.192 176.300 -0.134 0.000 1.107 65 D CA -0.101 53.803 54.000 -0.159 0.000 0.885 65 D CB 1.162 41.907 40.800 -0.091 0.000 1.192 65 D HN 0.638 nan 8.370 nan 0.000 0.436 66 D N 2.538 122.888 120.400 -0.083 0.000 2.123 66 D HA -0.144 4.574 4.640 0.130 0.000 0.196 66 D C 1.890 178.167 176.300 -0.039 0.000 0.992 66 D CA 1.460 55.427 54.000 -0.056 0.000 0.833 66 D CB 0.312 41.102 40.800 -0.017 0.000 0.954 66 D HN 0.460 nan 8.370 nan 0.000 0.455 67 V N 0.956 120.853 119.914 -0.029 0.000 2.300 67 V HA -0.110 4.088 4.120 0.130 0.000 0.241 67 V C 1.702 177.784 176.094 -0.019 0.000 1.034 67 V CA 1.696 63.985 62.300 -0.018 0.000 1.021 67 V CB -0.948 30.870 31.823 -0.009 0.000 0.662 67 V HN 0.043 nan 8.190 nan 0.000 0.458 68 N N 1.253 119.940 118.700 -0.022 0.000 2.463 68 N HA 0.234 5.052 4.740 0.130 0.000 0.181 68 N C 1.525 177.023 175.510 -0.020 0.000 1.078 68 N CA 1.033 54.074 53.050 -0.015 0.000 0.902 68 N CB -0.067 38.415 38.487 -0.008 0.000 0.970 68 N HN 0.987 nan 8.380 nan 0.000 0.451 69 G N -0.738 108.032 108.800 -0.050 0.000 2.166 69 G HA2 -0.356 3.681 3.960 0.130 0.000 0.260 69 G HA3 -0.356 3.681 3.960 0.130 0.000 0.260 69 G C -0.346 174.521 174.900 -0.055 0.000 0.986 69 G CA 0.390 45.450 45.100 -0.067 0.000 0.683 69 G HN 0.528 nan 8.290 nan 0.000 0.527 70 Q N -1.288 118.487 119.800 -0.042 0.000 2.299 70 Q HA 0.485 4.903 4.340 0.130 0.000 0.246 70 Q C -0.027 175.962 176.000 -0.017 0.000 0.935 70 Q CA -0.470 55.350 55.803 0.029 0.000 0.887 70 Q CB 0.820 29.581 28.738 0.037 0.000 1.223 70 Q HN 0.419 nan 8.270 nan 0.000 0.439 71 W N 1.583 122.882 121.300 -0.001 0.000 2.415 71 W HA 0.237 4.972 4.660 0.125 0.000 0.355 71 W C 0.332 176.856 176.519 0.009 0.000 1.161 71 W CA -0.054 57.295 57.345 0.006 0.000 1.315 71 W CB 0.795 30.255 29.460 -0.000 0.000 1.261 71 W HN 0.725 nan 8.180 nan 0.000 0.636 72 N N -0.183 118.699 118.700 0.304 0.000 3.167 72 N HA 0.762 5.579 4.740 0.130 0.000 0.323 72 N C 0.284 175.907 175.510 0.188 0.000 1.478 72 N CA -0.116 53.043 53.050 0.181 0.000 0.753 72 N CB 0.089 38.645 38.487 0.114 0.000 1.721 72 N HN 0.756 nan 8.380 nan 0.000 0.618 73 G N -0.418 108.450 108.800 0.114 0.000 2.601 73 G HA2 -0.313 3.725 3.960 0.130 0.000 0.261 73 G HA3 -0.313 3.725 3.960 0.130 0.000 0.261 73 G C 0.634 175.552 174.900 0.031 0.000 1.289 73 G CA 0.554 45.699 45.100 0.075 0.000 0.920 73 G HN 0.683 nan 8.290 nan 0.000 0.571 74 M N -0.493 119.098 119.600 -0.015 0.000 2.213 74 M HA -0.092 4.465 4.480 0.130 0.000 0.263 74 M C 2.767 179.030 176.300 -0.060 0.000 1.062 74 M CA 1.847 57.110 55.300 -0.062 0.000 1.105 74 M CB -0.483 32.052 32.600 -0.108 0.000 1.385 74 M HN 0.379 nan 8.290 nan 0.000 0.417 75 V N 0.131 120.030 119.914 -0.025 0.000 2.295 75 V HA -0.277 3.921 4.120 0.130 0.000 0.246 75 V C 2.432 178.451 176.094 -0.126 0.000 1.049 75 V CA 2.002 64.219 62.300 -0.138 0.000 1.024 75 V CB -0.732 30.974 31.823 -0.196 0.000 0.648 75 V HN 0.412 nan 8.190 nan 0.000 0.447 76 R N 0.690 121.196 120.500 0.011 0.000 2.081 76 R HA -0.150 4.268 4.340 0.130 0.000 0.235 76 R C 2.128 178.421 176.300 -0.011 0.000 1.131 76 R CA 1.755 57.876 56.100 0.036 0.000 0.960 76 R CB -0.614 29.755 30.300 0.115 0.000 0.856 76 R HN 0.635 nan 8.270 nan 0.000 0.436 77 E N -0.076 120.111 120.200 -0.020 0.000 2.153 77 E HA -0.183 4.244 4.350 0.130 0.000 0.194 77 E C 1.966 178.544 176.600 -0.037 0.000 0.988 77 E CA 1.368 57.751 56.400 -0.028 0.000 0.811 77 E CB -0.136 29.539 29.700 -0.041 0.000 0.746 77 E HN 0.353 nan 8.360 nan 0.000 0.466 78 L N 0.544 121.724 121.223 -0.071 0.000 2.072 78 L HA -0.138 4.280 4.340 0.130 0.000 0.205 78 L C 2.477 179.339 176.870 -0.012 0.000 1.079 78 L CA 0.739 55.536 54.840 -0.072 0.000 0.752 78 L CB -0.297 41.669 42.059 -0.155 0.000 0.906 78 L HN 0.129 nan 8.230 nan 0.000 0.436 79 I N 0.105 120.629 120.570 -0.077 0.000 2.163 79 I HA -0.315 3.932 4.170 0.130 0.000 0.243 79 I C 1.388 177.441 176.117 -0.106 0.000 1.085 79 I CA 1.346 62.591 61.300 -0.091 0.000 1.347 79 I CB -0.326 37.602 38.000 -0.119 0.000 1.044 79 I HN 0.283 nan 8.210 nan 0.000 0.408 80 D N -0.342 120.019 120.400 -0.066 0.000 2.336 80 D HA -0.008 4.710 4.640 0.130 0.000 0.229 80 D C 0.152 176.448 176.300 -0.007 0.000 1.061 80 D CA 0.303 54.251 54.000 -0.087 0.000 0.875 80 D CB -0.375 40.403 40.800 -0.036 0.000 0.904 80 D HN 0.458 nan 8.370 nan 0.000 0.525 81 H N -0.675 118.360 119.070 -0.057 0.000 2.791 81 H HA -0.169 4.465 4.556 0.129 0.000 0.302 81 H C 0.968 176.264 175.328 -0.054 0.000 1.198 81 H CA 0.337 56.350 56.048 -0.059 0.000 1.145 81 H CB -0.986 28.749 29.762 -0.045 0.000 1.385 81 H HN 0.150 nan 8.280 nan 0.000 0.409 82 K N -0.005 120.428 120.400 0.054 0.000 2.426 82 K HA 0.404 4.802 4.320 0.130 0.000 0.193 82 K C 0.603 177.189 176.600 -0.023 0.000 1.028 82 K CA 0.697 56.991 56.287 0.011 0.000 1.047 82 K CB 0.849 33.350 32.500 0.001 0.000 0.821 82 K HN 0.332 nan 8.250 nan 0.000 0.513 83 A N 0.346 123.140 122.820 -0.044 0.000 2.549 83 A HA 0.258 4.656 4.320 0.130 0.000 0.297 83 A C -0.654 176.847 177.584 -0.140 0.000 1.061 83 A CA -0.762 51.218 52.037 -0.093 0.000 0.690 83 A CB 1.252 20.191 19.000 -0.102 0.000 1.287 83 A HN -0.037 nan 8.150 nan 0.000 0.402 84 D N 0.272 120.553 120.400 -0.198 0.000 2.216 84 D HA 0.162 4.880 4.640 0.130 0.000 0.208 84 D C 0.190 176.312 176.300 -0.297 0.000 0.960 84 D CA 1.376 55.208 54.000 -0.280 0.000 0.861 84 D CB 0.285 40.854 40.800 -0.386 0.000 0.985 84 D HN 0.466 nan 8.370 nan 0.000 0.493 85 L N -0.460 120.597 121.223 -0.277 0.000 2.415 85 L HA 0.593 5.011 4.340 0.130 0.000 0.256 85 L C -1.101 175.651 176.870 -0.196 0.000 1.010 85 L CA -1.086 53.605 54.840 -0.249 0.000 0.826 85 L CB 2.488 44.366 42.059 -0.301 0.000 1.405 85 L HN -0.276 nan 8.230 nan 0.000 0.410 86 A N 1.678 124.400 122.820 -0.164 0.000 2.323 86 A HA 0.723 5.121 4.320 0.130 0.000 0.305 86 A C -0.932 176.596 177.584 -0.093 0.000 1.275 86 A CA -0.426 51.528 52.037 -0.139 0.000 0.804 86 A CB 1.073 19.994 19.000 -0.131 0.000 1.152 86 A HN 0.344 nan 8.150 nan 0.000 0.487 87 V N 2.404 122.243 119.914 -0.124 0.000 2.275 87 V HA 0.733 4.931 4.120 0.130 0.000 0.272 87 V C 0.379 176.410 176.094 -0.104 0.000 1.028 87 V CA 0.581 62.821 62.300 -0.101 0.000 0.810 87 V CB 0.155 31.873 31.823 -0.176 0.000 1.043 87 V HN 1.340 nan 8.190 nan 0.000 0.453 88 A N 6.547 129.357 122.820 -0.016 0.000 2.536 88 A HA 0.854 5.251 4.320 0.130 0.000 0.293 88 A C -3.018 174.520 177.584 -0.076 0.000 1.119 88 A CA -1.009 50.981 52.037 -0.078 0.000 0.654 88 A CB 1.521 20.420 19.000 -0.170 0.000 1.291 88 A HN 0.399 nan 8.150 nan 0.000 0.439 89 P HA 0.300 nan 4.420 nan 0.000 0.237 89 P C -0.915 175.961 177.300 -0.706 0.000 1.788 89 P CA 0.183 62.564 63.100 -1.199 0.000 1.061 89 P CB -0.326 30.250 31.700 -1.873 0.000 1.967 90 L N 2.200 123.308 121.223 -0.192 0.000 2.255 90 L HA 0.529 4.947 4.340 0.130 0.000 0.289 90 L C 0.189 177.195 176.870 0.225 0.000 1.046 90 L CA -0.717 54.210 54.840 0.144 0.000 0.816 90 L CB 0.720 42.930 42.059 0.252 0.000 1.197 90 L HN 0.170 nan 8.230 nan 0.000 0.427 91 A N 6.277 129.220 122.820 0.206 0.000 2.488 91 A HA 0.346 4.744 4.320 0.130 0.000 0.249 91 A C 0.092 177.552 177.584 -0.207 0.000 1.083 91 A CA -0.138 51.942 52.037 0.072 0.000 0.768 91 A CB -0.378 18.639 19.000 0.028 0.000 1.017 91 A HN 0.724 nan 8.150 nan 0.000 0.496 92 I N 3.300 123.591 120.570 -0.465 0.000 2.363 92 I HA 0.272 4.520 4.170 0.130 0.000 0.292 92 I C 0.735 176.551 176.117 -0.502 0.000 1.075 92 I CA 0.303 61.005 61.300 -0.997 0.000 1.333 92 I CB 0.684 38.204 38.000 -0.800 0.000 1.415 92 I HN 0.777 nan 8.210 nan 0.000 0.502 93 T N 1.865 116.186 114.554 -0.387 0.000 2.906 93 T HA 0.241 4.668 4.350 0.130 0.000 0.295 93 T C 0.608 175.325 174.700 0.029 0.000 1.061 93 T CA -0.679 61.368 62.100 -0.087 0.000 1.000 93 T CB 1.462 70.341 68.868 0.019 0.000 1.103 93 T HN 0.470 nan 8.240 nan 0.000 0.486 94 Y N 3.142 123.434 120.300 -0.015 0.000 2.114 94 Y HA -0.164 4.463 4.550 0.128 0.000 0.282 94 Y C 2.327 178.279 175.900 0.087 0.000 1.165 94 Y CA 2.548 60.663 58.100 0.026 0.000 1.148 94 Y CB -0.924 37.544 38.460 0.014 0.000 0.972 94 Y HN 0.554 nan 8.280 nan 0.000 0.504 95 V N -0.837 119.018 119.914 -0.099 0.000 2.490 95 V HA -0.234 3.964 4.120 0.130 0.000 0.250 95 V C 2.264 178.401 176.094 0.073 0.000 1.061 95 V CA 2.143 64.400 62.300 -0.073 0.000 1.064 95 V CB -0.831 31.088 31.823 0.160 0.000 0.670 95 V HN 0.342 nan 8.190 nan 0.000 0.461 96 R N 0.336 120.893 120.500 0.095 0.000 2.093 96 R HA -0.000 4.417 4.340 0.130 0.000 0.224 96 R C 2.380 178.697 176.300 0.029 0.000 1.101 96 R CA 1.447 57.532 56.100 -0.025 0.000 0.979 96 R CB -0.312 30.127 30.300 0.231 0.000 0.877 96 R HN 0.624 nan 8.270 nan 0.000 0.441 97 E N 0.703 120.989 120.200 0.143 0.000 2.333 97 E HA -0.174 4.253 4.350 0.130 0.000 0.198 97 E C 1.485 178.073 176.600 -0.021 0.000 1.007 97 E CA 0.938 57.429 56.400 0.152 0.000 0.845 97 E CB 0.104 29.908 29.700 0.174 0.000 0.766 97 E HN 0.275 nan 8.360 nan 0.000 0.507 98 K N 0.223 120.540 120.400 -0.138 0.000 2.288 98 K HA -0.066 4.332 4.320 0.130 0.000 0.201 98 K C 1.968 178.498 176.600 -0.116 0.000 1.048 98 K CA 1.189 57.392 56.287 -0.140 0.000 0.956 98 K CB 0.401 32.780 32.500 -0.201 0.000 0.746 98 K HN 0.129 nan 8.250 nan 0.000 0.461 99 V N -1.748 118.046 119.914 -0.201 0.000 3.572 99 V HA 0.285 4.482 4.120 0.130 0.000 0.260 99 V C 0.632 176.563 176.094 -0.272 0.000 1.324 99 V CA -0.367 61.777 62.300 -0.260 0.000 1.068 99 V CB -0.346 31.193 31.823 -0.474 0.000 0.837 99 V HN 0.171 nan 8.190 nan 0.000 0.450 100 I N -2.925 117.472 120.570 -0.290 0.000 3.191 100 I HA 0.757 5.005 4.170 0.130 0.000 0.313 100 I C -1.649 174.300 176.117 -0.281 0.000 1.193 100 I CA -0.784 60.327 61.300 -0.316 0.000 0.968 100 I CB 2.335 40.050 38.000 -0.476 0.000 1.262 100 I HN -0.191 nan 8.210 nan 0.000 0.456 101 D N 1.615 121.838 120.400 -0.296 0.000 2.228 101 D HA 0.608 5.326 4.640 0.130 0.000 0.247 101 D C -1.343 174.757 176.300 -0.334 0.000 0.995 101 D CA 0.181 54.079 54.000 -0.170 0.000 0.903 101 D CB 2.105 42.863 40.800 -0.070 0.000 1.205 101 D HN 0.341 nan 8.370 nan 0.000 0.459 102 F N 0.040 119.988 119.950 -0.003 0.000 2.563 102 F HA 0.268 4.874 4.527 0.132 0.000 0.316 102 F C 1.014 176.837 175.800 0.038 0.000 1.076 102 F CA -0.833 57.177 58.000 0.017 0.000 0.921 102 F CB 1.618 40.626 39.000 0.013 0.000 1.209 102 F HN 0.147 nan 8.300 nan 0.000 0.462 103 S N 1.114 116.974 115.700 0.267 0.000 2.641 103 S HA 0.441 4.989 4.470 0.130 0.000 0.261 103 S C -0.203 174.511 174.600 0.190 0.000 1.257 103 S CA -0.998 57.320 58.200 0.197 0.000 0.983 103 S CB 0.646 63.968 63.200 0.203 0.000 0.990 103 S HN 0.566 nan 8.310 nan 0.000 0.572 104 K N 1.684 122.171 120.400 0.144 0.000 2.276 104 K HA 0.238 4.636 4.320 0.130 0.000 0.259 104 K C -2.251 174.418 176.600 0.115 0.000 1.001 104 K CA -1.411 54.938 56.287 0.103 0.000 0.927 104 K CB -0.104 32.448 32.500 0.087 0.000 0.969 104 K HN 0.532 nan 8.250 nan 0.000 0.490 105 P HA -0.028 nan 4.420 nan 0.000 0.271 105 P C -0.336 176.994 177.300 0.050 0.000 1.216 105 P CA 0.061 63.130 63.100 -0.052 0.000 0.776 105 P CB 0.312 31.924 31.700 -0.146 0.000 0.881 106 F N 0.602 120.632 119.950 0.133 0.000 2.721 106 F HA 0.522 5.126 4.527 0.129 0.000 0.301 106 F C 0.608 176.500 175.800 0.152 0.000 1.096 106 F CA -0.458 57.640 58.000 0.163 0.000 1.308 106 F CB 0.179 39.317 39.000 0.230 0.000 1.086 106 F HN 0.118 nan 8.300 nan 0.000 0.587 107 M N 1.392 120.911 119.600 -0.134 0.000 2.414 107 M HA 0.404 4.961 4.480 0.130 0.000 0.287 107 M C -1.393 174.712 176.300 -0.324 0.000 1.181 107 M CA -0.438 54.786 55.300 -0.126 0.000 0.933 107 M CB 2.220 34.817 32.600 -0.006 0.000 1.732 107 M HN 0.143 nan 8.290 nan 0.000 0.486 108 T N 2.188 116.578 114.554 -0.273 0.000 2.918 108 T HA 0.903 5.331 4.350 0.130 0.000 0.286 108 T C -0.472 174.020 174.700 -0.346 0.000 1.026 108 T CA -0.662 61.253 62.100 -0.308 0.000 1.031 108 T CB 1.675 70.426 68.868 -0.195 0.000 1.046 108 T HN 0.841 nan 8.240 nan 0.000 0.479 109 L N -1.800 119.206 121.223 -0.362 0.000 2.947 109 L HA 1.006 5.424 4.340 0.130 0.000 0.272 109 L C -0.479 176.232 176.870 -0.265 0.000 1.071 109 L CA -1.195 53.456 54.840 -0.315 0.000 0.987 109 L CB 1.087 42.890 42.059 -0.426 0.000 1.577 109 L HN 1.115 nan 8.230 nan 0.000 0.373 110 G N -0.177 108.486 108.800 -0.229 0.000 2.673 110 G HA2 0.602 4.640 3.960 0.130 0.000 0.292 110 G HA3 0.602 4.640 3.960 0.130 0.000 0.292 110 G C -1.597 173.162 174.900 -0.234 0.000 1.450 110 G CA -0.854 44.104 45.100 -0.237 0.000 0.837 110 G HN 0.681 nan 8.290 nan 0.000 0.505 111 I N 1.230 121.606 120.570 -0.323 0.000 2.634 111 I HA 0.441 4.689 4.170 0.130 0.000 0.284 111 I C 0.831 176.807 176.117 -0.236 0.000 1.124 111 I CA 0.450 61.562 61.300 -0.313 0.000 1.417 111 I CB 1.487 39.181 38.000 -0.509 0.000 1.396 111 I HN 0.470 nan 8.210 nan 0.000 0.571 112 S N 5.530 121.135 115.700 -0.158 0.000 2.880 112 S HA 0.684 5.231 4.470 0.130 0.000 0.308 112 S C -1.025 173.523 174.600 -0.087 0.000 1.195 112 S CA -0.644 57.493 58.200 -0.106 0.000 0.866 112 S CB 1.156 64.319 63.200 -0.062 0.000 1.254 112 S HN 0.379 nan 8.310 nan 0.000 0.571 113 I N 2.163 122.704 120.570 -0.048 0.000 2.433 113 I HA 0.499 4.747 4.170 0.130 0.000 0.292 113 I C -1.133 175.018 176.117 0.058 0.000 1.001 113 I CA -0.701 60.579 61.300 -0.033 0.000 1.119 113 I CB 1.811 39.767 38.000 -0.074 0.000 1.289 113 I HN 0.408 nan 8.210 nan 0.000 0.438 114 L N 7.810 129.112 121.223 0.131 0.000 2.282 114 L HA 0.579 4.996 4.340 0.130 0.000 0.288 114 L C -1.335 175.729 176.870 0.323 0.000 1.033 114 L CA 0.080 55.056 54.840 0.226 0.000 0.807 114 L CB 0.814 43.055 42.059 0.304 0.000 1.209 114 L HN 0.509 nan 8.230 nan 0.000 0.423 115 Y N 3.773 124.133 120.300 0.101 0.000 2.840 115 Y HA 0.575 5.193 4.550 0.114 0.000 0.324 115 Y C -0.855 175.090 175.900 0.074 0.000 1.378 115 Y CA -1.301 56.854 58.100 0.091 0.000 1.077 115 Y CB 1.247 39.739 38.460 0.054 0.000 1.361 115 Y HN 0.739 nan 8.280 nan 0.000 0.459 116 R N 1.951 122.168 120.500 -0.472 0.000 2.546 116 R HA 0.569 4.987 4.340 0.130 0.000 0.266 116 R C -0.884 175.286 176.300 -0.216 0.000 1.086 116 R CA -0.934 54.967 56.100 -0.331 0.000 1.160 116 R CB 1.107 31.161 30.300 -0.411 0.000 1.138 116 R HN 0.499 nan 8.270 nan 0.000 0.567 117 K N -0.555 119.780 120.400 -0.109 0.000 2.179 117 K HA 0.290 4.688 4.320 0.130 0.000 0.238 117 K C 0.457 177.027 176.600 -0.051 0.000 1.033 117 K CA 0.038 56.299 56.287 -0.043 0.000 0.926 117 K CB 0.617 33.105 32.500 -0.021 0.000 1.151 117 K HN 0.887 nan 8.250 nan 0.000 0.492 118 G N 0.728 109.522 108.800 -0.011 0.000 2.160 118 G HA2 -0.253 3.785 3.960 0.130 0.000 0.251 118 G HA3 -0.253 3.785 3.960 0.130 0.000 0.251 118 G C 0.033 174.942 174.900 0.014 0.000 1.008 118 G CA 0.753 45.851 45.100 -0.003 0.000 0.724 118 G HN 0.715 nan 8.290 nan 0.000 0.514 119 T N -3.157 111.425 114.554 0.046 0.000 2.916 119 T HA 0.795 5.223 4.350 0.130 0.000 0.292 119 T C -0.861 173.891 174.700 0.088 0.000 1.064 119 T CA -0.634 61.520 62.100 0.090 0.000 1.011 119 T CB 2.712 71.700 68.868 0.199 0.000 1.152 119 T HN 0.019 nan 8.240 nan 0.000 0.510 120 P HA 0.259 nan 4.420 nan 0.000 0.245 120 P C 0.791 178.120 177.300 0.048 0.000 1.206 120 P CA -0.257 62.874 63.100 0.052 0.000 0.781 120 P CB 0.060 31.783 31.700 0.039 0.000 0.994 121 I N 1.252 121.863 120.570 0.069 0.000 2.826 121 I HA -0.109 4.139 4.170 0.130 0.000 0.295 121 I C 0.429 176.558 176.117 0.021 0.000 1.213 121 I CA 0.966 62.280 61.300 0.024 0.000 1.436 121 I CB 0.535 38.529 38.000 -0.009 0.000 1.348 121 I HN -0.205 nan 8.210 nan 0.000 0.570 122 D N 3.814 124.209 120.400 -0.009 0.000 2.510 122 D HA 0.165 4.883 4.640 0.130 0.000 0.234 122 D C -0.515 175.774 176.300 -0.019 0.000 1.178 122 D CA 0.475 54.473 54.000 -0.003 0.000 0.816 122 D CB 0.605 41.407 40.800 0.002 0.000 1.143 122 D HN 0.661 nan 8.370 nan 0.000 0.526 123 S N -1.679 113.995 115.700 -0.043 0.000 2.636 123 S HA 0.606 5.154 4.470 0.130 0.000 0.268 123 S C 0.895 175.449 174.600 -0.077 0.000 1.159 123 S CA -0.135 58.040 58.200 -0.042 0.000 0.815 123 S CB 1.081 64.271 63.200 -0.018 0.000 1.130 123 S HN -0.131 nan 8.310 nan 0.000 0.471 124 A N 0.665 123.461 122.820 -0.040 0.000 1.972 124 A HA -0.028 4.370 4.320 0.130 0.000 0.219 124 A C 1.494 179.028 177.584 -0.084 0.000 1.169 124 A CA 2.189 54.189 52.037 -0.061 0.000 0.635 124 A CB -1.380 17.700 19.000 0.133 0.000 0.810 124 A HN 0.825 nan 8.150 nan 0.000 0.446 125 D N 0.365 120.744 120.400 -0.036 0.000 2.149 125 D HA -0.124 4.594 4.640 0.130 0.000 0.198 125 D C 1.302 177.554 176.300 -0.080 0.000 0.990 125 D CA 1.367 55.337 54.000 -0.050 0.000 0.839 125 D CB -0.251 40.527 40.800 -0.037 0.000 0.948 125 D HN 0.398 nan 8.370 nan 0.000 0.460 126 D N -0.324 120.021 120.400 -0.092 0.000 2.178 126 D HA -0.074 4.644 4.640 0.130 0.000 0.201 126 D C 2.191 178.405 176.300 -0.145 0.000 0.980 126 D CA 0.449 54.391 54.000 -0.096 0.000 0.842 126 D CB -0.040 40.708 40.800 -0.087 0.000 0.948 126 D HN 0.276 nan 8.370 nan 0.000 0.472 127 L N 0.463 121.542 121.223 -0.240 0.000 2.095 127 L HA 0.005 4.422 4.340 0.130 0.000 0.204 127 L C 2.556 179.235 176.870 -0.318 0.000 1.080 127 L CA 0.753 55.375 54.840 -0.365 0.000 0.759 127 L CB -0.367 41.276 42.059 -0.693 0.000 0.914 127 L HN -0.065 nan 8.230 nan 0.000 0.439 128 A N 1.342 123.995 122.820 -0.280 0.000 1.978 128 A HA -0.223 4.175 4.320 0.130 0.000 0.220 128 A C 2.156 179.725 177.584 -0.025 0.000 1.170 128 A CA 1.910 53.873 52.037 -0.124 0.000 0.636 128 A CB -0.479 18.491 19.000 -0.050 0.000 0.810 128 A HN 0.544 nan 8.150 nan 0.000 0.448 129 K N -0.551 119.826 120.400 -0.037 0.000 2.487 129 K HA 0.055 4.453 4.320 0.130 0.000 0.192 129 K C 0.200 176.805 176.600 0.009 0.000 1.027 129 K CA 0.523 56.807 56.287 -0.005 0.000 1.054 129 K CB -0.119 32.374 32.500 -0.013 0.000 0.824 129 K HN 0.662 nan 8.250 nan 0.000 0.510 130 Q N -0.727 119.075 119.800 0.003 0.000 2.615 130 Q HA 0.295 4.712 4.340 0.130 0.000 0.298 130 Q C -0.088 175.935 176.000 0.039 0.000 1.023 130 Q CA -0.817 55.000 55.803 0.024 0.000 0.768 130 Q CB 1.314 30.058 28.738 0.009 0.000 1.500 130 Q HN 0.049 nan 8.270 nan 0.000 0.441 131 T N -4.208 110.392 114.554 0.078 0.000 3.209 131 T HA 0.275 4.703 4.350 0.130 0.000 0.295 131 T C 0.765 175.547 174.700 0.136 0.000 0.977 131 T CA 0.022 62.215 62.100 0.155 0.000 0.922 131 T CB 0.124 69.142 68.868 0.250 0.000 1.152 131 T HN 0.623 nan 8.240 nan 0.000 0.527 132 K N 1.482 121.934 120.400 0.086 0.000 2.021 132 K HA 0.223 4.621 4.320 0.130 0.000 0.205 132 K C 0.428 177.091 176.600 0.104 0.000 1.047 132 K CA 0.546 56.886 56.287 0.088 0.000 0.943 132 K CB -0.062 32.480 32.500 0.071 0.000 0.725 132 K HN 0.434 nan 8.250 nan 0.000 0.439 133 I N 3.126 123.743 120.570 0.078 0.000 2.379 133 I HA 0.036 4.283 4.170 0.130 0.000 0.290 133 I C 0.018 176.169 176.117 0.056 0.000 1.063 133 I CA -0.150 61.201 61.300 0.085 0.000 1.351 133 I CB 1.042 39.043 38.000 0.002 0.000 1.410 133 I HN 0.245 nan 8.210 nan 0.000 0.505 134 E N 6.352 126.625 120.200 0.121 0.000 2.314 134 E HA 0.467 4.895 4.350 0.130 0.000 0.262 134 E C -1.367 175.148 176.600 -0.142 0.000 1.093 134 E CA -0.479 55.972 56.400 0.084 0.000 0.908 134 E CB 1.551 31.446 29.700 0.326 0.000 1.091 134 E HN 0.511 nan 8.360 nan 0.000 0.425 135 Y N -2.491 117.657 120.300 -0.254 0.000 2.624 135 Y HA 0.708 5.335 4.550 0.129 0.000 0.334 135 Y C -0.315 175.453 175.900 -0.220 0.000 1.155 135 Y CA -0.925 56.812 58.100 -0.604 0.000 1.046 135 Y CB 1.320 39.461 38.460 -0.531 0.000 1.316 135 Y HN 0.633 nan 8.280 nan 0.000 0.457 136 G N -0.011 108.774 108.800 -0.026 0.000 2.561 136 G HA2 0.845 4.883 3.960 0.130 0.000 0.310 136 G HA3 0.845 4.883 3.960 0.130 0.000 0.310 136 G C -1.947 173.111 174.900 0.263 0.000 1.292 136 G CA -0.378 44.874 45.100 0.252 0.000 0.811 136 G HN 1.510 nan 8.290 nan 0.000 0.482 137 A N -1.580 121.442 122.820 0.337 0.000 2.568 137 A HA 0.775 5.173 4.320 0.130 0.000 0.291 137 A C -0.883 176.945 177.584 0.406 0.000 1.159 137 A CA -0.404 51.747 52.037 0.189 0.000 0.679 137 A CB 0.900 19.915 19.000 0.025 0.000 1.285 137 A HN 1.581 nan 8.150 nan 0.000 0.428 138 V N 1.774 121.879 119.914 0.318 0.000 2.529 138 V HA 0.125 4.323 4.120 0.130 0.000 0.292 138 V C 0.821 177.051 176.094 0.227 0.000 1.028 138 V CA 0.283 62.768 62.300 0.309 0.000 1.074 138 V CB 0.643 32.601 31.823 0.224 0.000 0.958 138 V HN 0.884 nan 8.190 nan 0.000 0.481 139 E N 4.408 124.741 120.200 0.221 0.000 2.384 139 E HA 0.010 4.438 4.350 0.130 0.000 0.266 139 E C 0.023 176.729 176.600 0.177 0.000 1.012 139 E CA -0.214 56.303 56.400 0.194 0.000 0.901 139 E CB 0.247 30.045 29.700 0.164 0.000 0.967 139 E HN 0.773 nan 8.360 nan 0.000 0.435 140 D N 1.983 122.478 120.400 0.159 0.000 2.800 140 D HA -0.146 4.572 4.640 0.130 0.000 0.232 140 D C -0.265 176.139 176.300 0.173 0.000 1.137 140 D CA 1.308 55.393 54.000 0.142 0.000 0.718 140 D CB -1.344 39.539 40.800 0.139 0.000 1.084 140 D HN 0.539 nan 8.370 nan 0.000 0.432 141 G N -1.533 107.347 108.800 0.135 0.000 2.788 141 G HA2 0.648 4.686 3.960 0.130 0.000 0.293 141 G HA3 0.648 4.686 3.960 0.130 0.000 0.293 141 G C 0.999 175.937 174.900 0.063 0.000 1.305 141 G CA 0.012 45.159 45.100 0.079 0.000 1.005 141 G HN 0.140 nan 8.290 nan 0.000 0.496 142 A N -0.881 121.951 122.820 0.020 0.000 1.969 142 A HA 0.052 4.450 4.320 0.130 0.000 0.218 142 A C 2.344 179.956 177.584 0.047 0.000 1.169 142 A CA 2.483 54.546 52.037 0.043 0.000 0.635 142 A CB -0.819 18.190 19.000 0.016 0.000 0.810 142 A HN 0.556 nan 8.150 nan 0.000 0.445 143 T N -0.328 114.237 114.554 0.018 0.000 2.777 143 T HA -0.145 4.283 4.350 0.130 0.000 0.266 143 T C 1.945 176.798 174.700 0.255 0.000 1.040 143 T CA 1.530 63.676 62.100 0.078 0.000 1.141 143 T CB -0.271 68.597 68.868 -0.000 0.000 0.868 143 T HN 0.518 nan 8.240 nan 0.000 0.444 144 M N 0.939 120.647 119.600 0.179 0.000 2.117 144 M HA -0.152 4.405 4.480 0.130 0.000 0.262 144 M C 2.137 178.430 176.300 -0.011 0.000 1.065 144 M CA 1.616 57.029 55.300 0.189 0.000 1.114 144 M CB -0.516 32.191 32.600 0.179 0.000 1.361 144 M HN 0.169 nan 8.290 nan 0.000 0.408 145 T N 0.570 115.111 114.554 -0.022 0.000 2.788 145 T HA -0.160 4.268 4.350 0.130 0.000 0.268 145 T C 1.291 175.915 174.700 -0.126 0.000 1.044 145 T CA 1.529 63.556 62.100 -0.122 0.000 1.139 145 T CB -0.542 68.306 68.868 -0.034 0.000 0.867 145 T HN 0.505 nan 8.240 nan 0.000 0.454 146 F N 1.231 121.080 119.950 -0.169 0.000 2.069 146 F HA -0.107 4.512 4.527 0.154 0.000 0.298 146 F C 1.701 177.294 175.800 -0.345 0.000 1.113 146 F CA 1.378 59.217 58.000 -0.270 0.000 1.214 146 F CB -0.499 38.278 39.000 -0.370 0.000 0.978 146 F HN 0.114 nan 8.300 nan 0.000 0.474 147 F N 0.758 120.688 119.950 -0.033 0.000 2.186 147 F HA -0.102 4.493 4.527 0.113 0.000 0.299 147 F C 2.504 178.050 175.800 -0.424 0.000 1.090 147 F CA 1.673 59.629 58.000 -0.074 0.000 1.307 147 F CB -0.717 38.430 39.000 0.244 0.000 1.019 147 F HN -0.080 nan 8.300 nan 0.000 0.489 148 K N 0.339 120.257 120.400 -0.804 0.000 2.147 148 K HA -0.169 4.229 4.320 0.130 0.000 0.205 148 K C 1.429 177.628 176.600 -0.668 0.000 1.049 148 K CA 1.239 56.622 56.287 -1.507 0.000 0.936 148 K CB 0.125 31.804 32.500 -1.369 0.000 0.722 148 K HN 0.029 nan 8.250 nan 0.000 0.446 149 K N 0.103 120.240 120.400 -0.438 0.000 2.355 149 K HA 0.100 4.498 4.320 0.130 0.000 0.198 149 K C 0.459 176.904 176.600 -0.257 0.000 1.039 149 K CA 0.016 56.136 56.287 -0.278 0.000 1.075 149 K CB 0.811 33.179 32.500 -0.219 0.000 0.870 149 K HN -0.033 nan 8.250 nan 0.000 0.540 150 S N 1.611 117.099 115.700 -0.353 0.000 2.562 150 S HA 0.067 4.614 4.470 0.130 0.000 0.281 150 S C 0.872 175.395 174.600 -0.129 0.000 1.333 150 S CA -0.008 57.993 58.200 -0.331 0.000 1.052 150 S CB 0.493 63.395 63.200 -0.497 0.000 0.884 150 S HN -0.008 nan 8.310 nan 0.000 0.506 151 K N 3.075 123.410 120.400 -0.108 0.000 2.358 151 K HA 0.247 4.645 4.320 0.130 0.000 0.197 151 K C 0.055 176.621 176.600 -0.058 0.000 1.025 151 K CA -0.112 56.142 56.287 -0.056 0.000 1.104 151 K CB 0.038 32.506 32.500 -0.054 0.000 0.855 151 K HN 0.542 nan 8.250 nan 0.000 0.531 152 I N 1.826 122.344 120.570 -0.086 0.000 2.683 152 I HA -0.084 4.163 4.170 0.130 0.000 0.286 152 I C 2.100 178.126 176.117 -0.151 0.000 1.175 152 I CA 0.397 61.599 61.300 -0.163 0.000 1.429 152 I CB 0.736 38.545 38.000 -0.319 0.000 1.371 152 I HN 0.088 nan 8.210 nan 0.000 0.569 153 S N 4.898 120.516 115.700 -0.137 0.000 2.380 153 S HA -0.246 4.301 4.470 0.130 0.000 0.229 153 S C 1.855 176.415 174.600 -0.066 0.000 1.050 153 S CA 2.652 60.805 58.200 -0.079 0.000 1.100 153 S CB -0.044 63.110 63.200 -0.076 0.000 0.984 153 S HN 0.819 nan 8.310 nan 0.000 0.434 154 T N 0.651 115.096 114.554 -0.180 0.000 2.720 154 T HA -0.111 4.316 4.350 0.130 0.000 0.268 154 T C 1.511 176.296 174.700 0.140 0.000 1.037 154 T CA 1.922 63.959 62.100 -0.105 0.000 1.144 154 T CB -0.616 68.104 68.868 -0.246 0.000 0.864 154 T HN 0.686 nan 8.240 nan 0.000 0.444 155 Y N 0.828 121.226 120.300 0.163 0.000 2.373 155 Y HA -0.038 4.596 4.550 0.140 0.000 0.293 155 Y C 2.541 178.643 175.900 0.337 0.000 1.129 155 Y CA 0.408 58.695 58.100 0.310 0.000 1.226 155 Y CB -0.187 38.323 38.460 0.083 0.000 1.000 155 Y HN 0.289 nan 8.280 nan 0.000 0.549 156 D N 0.892 121.477 120.400 0.309 0.000 2.117 156 D HA -0.189 4.528 4.640 0.130 0.000 0.198 156 D C 2.113 178.597 176.300 0.306 0.000 0.982 156 D CA 1.254 55.420 54.000 0.277 0.000 0.828 156 D CB -0.027 40.861 40.800 0.147 0.000 0.967 156 D HN 0.074 nan 8.370 nan 0.000 0.464 157 K N -0.485 120.060 120.400 0.241 0.000 2.097 157 K HA -0.117 4.280 4.320 0.130 0.000 0.205 157 K C 2.137 178.918 176.600 0.301 0.000 1.050 157 K CA 1.023 57.440 56.287 0.216 0.000 0.938 157 K CB -0.056 32.532 32.500 0.148 0.000 0.718 157 K HN 0.237 nan 8.250 nan 0.000 0.442 158 M N -0.529 119.295 119.600 0.373 0.000 2.175 158 M HA -0.181 4.377 4.480 0.130 0.000 0.264 158 M C 1.996 178.588 176.300 0.487 0.000 1.063 158 M CA 1.343 56.907 55.300 0.441 0.000 1.119 158 M CB -0.321 32.461 32.600 0.303 0.000 1.377 158 M HN 0.407 nan 8.290 nan 0.000 0.415 159 W N 0.950 122.442 121.300 0.320 0.000 2.436 159 W HA -0.117 4.617 4.660 0.124 0.000 0.284 159 W C 2.128 178.758 176.519 0.185 0.000 1.225 159 W CA 1.296 58.791 57.345 0.250 0.000 1.271 159 W CB -0.009 29.600 29.460 0.248 0.000 1.114 159 W HN 0.207 nan 8.180 nan 0.000 0.559 160 A N 0.542 123.409 122.820 0.079 0.000 1.902 160 A HA -0.254 4.143 4.320 0.130 0.000 0.217 160 A C 1.814 179.320 177.584 -0.130 0.000 1.181 160 A CA 1.651 53.645 52.037 -0.071 0.000 0.623 160 A CB -1.523 17.516 19.000 0.065 0.000 0.818 160 A HN 0.448 nan 8.150 nan 0.000 0.443 161 F N 0.261 120.132 119.950 -0.132 0.000 2.075 161 F HA -0.181 4.424 4.527 0.131 0.000 0.297 161 F C 2.360 177.967 175.800 -0.322 0.000 1.113 161 F CA 2.237 60.121 58.000 -0.193 0.000 1.218 161 F CB -0.245 38.665 39.000 -0.150 0.000 0.984 161 F HN 0.148 nan 8.300 nan 0.000 0.472 162 M N -0.740 118.785 119.600 -0.126 0.000 2.117 162 M HA -0.204 4.354 4.480 0.130 0.000 0.262 162 M C 2.533 178.484 176.300 -0.581 0.000 1.065 162 M CA 1.703 56.827 55.300 -0.294 0.000 1.114 162 M CB -0.748 31.790 32.600 -0.103 0.000 1.361 162 M HN 0.273 nan 8.290 nan 0.000 0.408 163 S N 0.609 115.746 115.700 -0.938 0.000 2.359 163 S HA -0.155 4.393 4.470 0.130 0.000 0.224 163 S C 1.987 176.316 174.600 -0.453 0.000 1.035 163 S CA 2.064 59.741 58.200 -0.871 0.000 1.018 163 S CB -0.289 62.313 63.200 -0.996 0.000 0.876 163 S HN 0.626 nan 8.310 nan 0.000 0.448 164 S N 0.349 115.805 115.700 -0.407 0.000 2.481 164 S HA 0.123 4.671 4.470 0.130 0.000 0.231 164 S C 1.309 175.726 174.600 -0.306 0.000 0.996 164 S CA 0.153 58.172 58.200 -0.301 0.000 0.942 164 S CB -0.272 62.765 63.200 -0.271 0.000 0.768 164 S HN 0.573 nan 8.310 nan 0.000 0.520 165 R N 0.227 120.495 120.500 -0.387 0.000 2.652 165 R HA 0.390 4.808 4.340 0.130 0.000 0.372 165 R C 1.541 177.709 176.300 -0.219 0.000 1.104 165 R CA -0.418 55.480 56.100 -0.337 0.000 1.072 165 R CB 0.152 30.133 30.300 -0.531 0.000 1.367 165 R HN 0.259 nan 8.270 nan 0.000 0.577 166 R N 0.981 121.367 120.500 -0.190 0.000 2.136 166 R HA -0.258 4.160 4.340 0.130 0.000 0.242 166 R C 1.393 177.670 176.300 -0.039 0.000 1.131 166 R CA 1.929 57.970 56.100 -0.098 0.000 0.937 166 R CB -0.104 30.155 30.300 -0.070 0.000 0.863 166 R HN 0.175 nan 8.270 nan 0.000 0.435 167 Q N -0.281 119.490 119.800 -0.048 0.000 2.291 167 Q HA -0.090 4.328 4.340 0.130 0.000 0.206 167 Q C 1.904 177.889 176.000 -0.025 0.000 0.976 167 Q CA 1.834 57.621 55.803 -0.026 0.000 0.875 167 Q CB 0.146 28.864 28.738 -0.033 0.000 0.927 167 Q HN 0.428 nan 8.270 nan 0.000 0.450 168 S N -2.201 113.475 115.700 -0.040 0.000 2.512 168 S HA 0.082 4.630 4.470 0.130 0.000 0.216 168 S C 1.384 175.999 174.600 0.024 0.000 1.006 168 S CA 0.243 58.426 58.200 -0.027 0.000 0.915 168 S CB 0.465 63.635 63.200 -0.049 0.000 0.824 168 S HN 0.228 nan 8.310 nan 0.000 0.497 169 V N -1.809 118.142 119.914 0.061 0.000 3.562 169 V HA 0.528 4.725 4.120 0.130 0.000 0.270 169 V C 0.183 176.446 176.094 0.283 0.000 1.418 169 V CA -0.372 62.070 62.300 0.237 0.000 1.033 169 V CB -0.316 31.640 31.823 0.222 0.000 0.820 169 V HN 0.335 nan 8.190 nan 0.000 0.441 170 L N 3.151 124.477 121.223 0.172 0.000 2.305 170 L HA 0.644 5.061 4.340 0.130 0.000 0.281 170 L C -0.063 176.913 176.870 0.176 0.000 1.085 170 L CA -0.560 54.408 54.840 0.214 0.000 0.813 170 L CB 1.654 43.816 42.059 0.171 0.000 1.157 170 L HN 0.329 nan 8.230 nan 0.000 0.436 171 V N 0.784 120.833 119.914 0.225 0.000 2.994 171 V HA 0.408 4.606 4.120 0.130 0.000 0.318 171 V C 0.819 176.998 176.094 0.142 0.000 1.085 171 V CA -0.844 61.535 62.300 0.133 0.000 0.998 171 V CB 1.672 33.527 31.823 0.052 0.000 1.063 171 V HN 0.850 nan 8.190 nan 0.000 0.447 172 K N 1.156 121.610 120.400 0.089 0.000 2.365 172 K HA 0.187 4.585 4.320 0.130 0.000 0.199 172 K C 0.564 177.242 176.600 0.129 0.000 1.045 172 K CA 1.049 57.396 56.287 0.099 0.000 0.962 172 K CB -0.109 32.428 32.500 0.063 0.000 0.759 172 K HN 1.073 nan 8.250 nan 0.000 0.469 173 S N -1.233 114.543 115.700 0.127 0.000 2.615 173 S HA 0.217 4.764 4.470 0.130 0.000 0.268 173 S C -0.223 174.472 174.600 0.157 0.000 1.146 173 S CA -1.017 57.280 58.200 0.162 0.000 0.818 173 S CB 0.826 64.096 63.200 0.116 0.000 1.111 173 S HN -0.021 nan 8.310 nan 0.000 0.465 174 N N 1.045 119.879 118.700 0.224 0.000 2.166 174 N HA -0.119 4.699 4.740 0.130 0.000 0.186 174 N C 1.519 177.071 175.510 0.071 0.000 1.019 174 N CA 1.633 54.849 53.050 0.276 0.000 0.856 174 N CB -0.386 38.291 38.487 0.317 0.000 0.993 174 N HN 0.837 nan 8.380 nan 0.000 0.426 175 E N 0.970 121.209 120.200 0.065 0.000 2.058 175 E HA -0.235 4.193 4.350 0.130 0.000 0.194 175 E C 1.613 178.170 176.600 -0.070 0.000 0.997 175 E CA 1.208 57.620 56.400 0.020 0.000 0.801 175 E CB 0.057 29.781 29.700 0.040 0.000 0.746 175 E HN 0.161 nan 8.360 nan 0.000 0.450 176 E N -0.137 120.005 120.200 -0.095 0.000 2.110 176 E HA -0.105 4.323 4.350 0.130 0.000 0.193 176 E C 1.867 178.262 176.600 -0.341 0.000 0.988 176 E CA 1.557 57.861 56.400 -0.160 0.000 0.804 176 E CB -0.708 28.927 29.700 -0.109 0.000 0.745 176 E HN 0.350 nan 8.360 nan 0.000 0.458 177 G N 0.801 109.239 108.800 -0.603 0.000 2.440 177 G HA2 -0.240 3.798 3.960 0.130 0.000 0.218 177 G HA3 -0.240 3.798 3.960 0.130 0.000 0.218 177 G C 1.692 176.182 174.900 -0.684 0.000 1.154 177 G CA 1.074 45.385 45.100 -1.315 0.000 0.767 177 G HN 0.346 nan 8.290 nan 0.000 0.552 178 I N 0.375 120.731 120.570 -0.357 0.000 2.226 178 I HA -0.187 4.061 4.170 0.130 0.000 0.245 178 I C 2.942 179.007 176.117 -0.087 0.000 1.100 178 I CA 0.934 62.180 61.300 -0.089 0.000 1.374 178 I CB -0.212 37.790 38.000 0.003 0.000 1.057 178 I HN 0.114 nan 8.210 nan 0.000 0.413 179 Q N 0.648 120.371 119.800 -0.129 0.000 2.135 179 Q HA -0.161 4.257 4.340 0.130 0.000 0.204 179 Q C 2.300 178.218 176.000 -0.138 0.000 0.981 179 Q CA 1.304 57.043 55.803 -0.107 0.000 0.856 179 Q CB -0.499 28.177 28.738 -0.104 0.000 0.902 179 Q HN 0.439 nan 8.270 nan 0.000 0.425 180 R N 0.082 120.429 120.500 -0.255 0.000 2.081 180 R HA -0.040 4.378 4.340 0.130 0.000 0.235 180 R C 2.372 178.609 176.300 -0.105 0.000 1.131 180 R CA 0.770 56.654 56.100 -0.359 0.000 0.960 180 R CB -1.213 28.495 30.300 -0.986 0.000 0.856 180 R HN 0.168 nan 8.270 nan 0.000 0.436 181 V N 1.586 121.535 119.914 0.057 0.000 2.490 181 V HA -0.179 4.019 4.120 0.130 0.000 0.250 181 V C 2.338 178.480 176.094 0.081 0.000 1.061 181 V CA 1.428 63.854 62.300 0.210 0.000 1.064 181 V CB -0.420 31.549 31.823 0.243 0.000 0.670 181 V HN 0.194 nan 8.190 nan 0.000 0.461 182 L N 0.256 121.491 121.223 0.021 0.000 2.341 182 L HA -0.011 4.407 4.340 0.130 0.000 0.214 182 L C 2.166 179.031 176.870 -0.008 0.000 1.115 182 L CA 1.582 56.421 54.840 -0.002 0.000 0.820 182 L CB -0.480 41.572 42.059 -0.012 0.000 0.944 182 L HN 0.544 nan 8.230 nan 0.000 0.452 183 T N -4.558 109.986 114.554 -0.016 0.000 3.085 183 T HA 0.264 4.692 4.350 0.130 0.000 0.264 183 T C 0.393 175.092 174.700 -0.001 0.000 1.019 183 T CA 0.143 62.233 62.100 -0.018 0.000 0.910 183 T CB 0.185 69.030 68.868 -0.039 0.000 1.059 183 T HN 0.265 nan 8.240 nan 0.000 0.542 184 S N -0.352 115.367 115.700 0.032 0.000 2.661 184 S HA 0.454 5.002 4.470 0.130 0.000 0.268 184 S C -2.020 172.671 174.600 0.151 0.000 1.162 184 S CA -0.902 57.342 58.200 0.073 0.000 0.817 184 S CB 1.040 64.274 63.200 0.057 0.000 1.141 184 S HN -0.028 nan 8.310 nan 0.000 0.477 185 D N 1.066 121.575 120.400 0.182 0.000 2.483 185 D HA 0.431 5.149 4.640 0.130 0.000 0.220 185 D C -1.364 175.160 176.300 0.373 0.000 1.173 185 D CA 0.341 54.493 54.000 0.252 0.000 0.964 185 D CB -0.556 40.362 40.800 0.196 0.000 1.046 185 D HN 0.505 nan 8.370 nan 0.000 0.517 186 Y N 1.323 121.794 120.300 0.285 0.000 2.504 186 Y HA 0.552 5.175 4.550 0.122 0.000 0.344 186 Y C -1.516 174.616 175.900 0.387 0.000 1.023 186 Y CA -0.993 57.267 58.100 0.267 0.000 1.020 186 Y CB 1.633 40.200 38.460 0.179 0.000 1.282 186 Y HN 0.265 nan 8.280 nan 0.000 0.454 187 A N 5.492 128.261 122.820 -0.085 0.000 2.331 187 A HA 0.650 5.048 4.320 0.130 0.000 0.320 187 A C -2.147 175.338 177.584 -0.164 0.000 1.138 187 A CA -0.469 51.544 52.037 -0.040 0.000 0.790 187 A CB 0.526 19.265 19.000 -0.434 0.000 1.206 187 A HN 0.608 nan 8.150 nan 0.000 0.470 188 F N 3.674 123.613 119.950 -0.018 0.000 2.436 188 F HA 0.519 5.115 4.527 0.115 0.000 0.340 188 F C -0.530 175.284 175.800 0.022 0.000 1.113 188 F CA -1.536 56.497 58.000 0.055 0.000 1.022 188 F CB 1.243 40.424 39.000 0.302 0.000 1.128 188 F HN 0.338 nan 8.300 nan 0.000 0.466 189 L N 8.157 129.084 121.223 -0.493 0.000 2.283 189 L HA 0.347 4.765 4.340 0.130 0.000 0.287 189 L C -0.225 176.214 176.870 -0.719 0.000 1.073 189 L CA 0.014 54.589 54.840 -0.442 0.000 0.822 189 L CB -0.028 41.844 42.059 -0.310 0.000 1.186 189 L HN 0.794 nan 8.230 nan 0.000 0.436 190 M N 1.114 120.462 119.600 -0.419 0.000 2.618 190 M HA 0.571 5.128 4.480 0.130 0.000 0.281 190 M C -0.716 175.518 176.300 -0.111 0.000 1.267 190 M CA -0.894 54.227 55.300 -0.299 0.000 0.845 190 M CB 2.318 34.841 32.600 -0.129 0.000 1.732 190 M HN 0.241 nan 8.290 nan 0.000 0.461 191 E N 1.329 121.502 120.200 -0.045 0.000 2.384 191 E HA 0.089 4.517 4.350 0.130 0.000 0.266 191 E C 0.762 177.393 176.600 0.052 0.000 1.012 191 E CA 0.285 56.675 56.400 -0.017 0.000 0.901 191 E CB 0.983 30.704 29.700 0.035 0.000 0.967 191 E HN 0.842 nan 8.360 nan 0.000 0.435 192 S N 2.095 117.794 115.700 -0.003 0.000 2.392 192 S HA -0.283 4.265 4.470 0.130 0.000 0.232 192 S C 1.956 176.630 174.600 0.124 0.000 1.041 192 S CA 1.970 60.189 58.200 0.033 0.000 1.026 192 S CB -0.882 62.299 63.200 -0.033 0.000 0.845 192 S HN 0.726 nan 8.310 nan 0.000 0.465 193 T N -0.410 114.234 114.554 0.149 0.000 2.746 193 T HA -0.109 4.318 4.350 0.130 0.000 0.267 193 T C 1.902 176.948 174.700 0.576 0.000 1.039 193 T CA 1.861 64.145 62.100 0.307 0.000 1.142 193 T CB -1.482 67.583 68.868 0.328 0.000 0.866 193 T HN 0.471 nan 8.240 nan 0.000 0.444 194 T N 1.899 116.743 114.554 0.482 0.000 2.904 194 T HA 0.226 4.654 4.350 0.130 0.000 0.267 194 T C 1.948 176.874 174.700 0.376 0.000 1.059 194 T CA 0.759 63.128 62.100 0.448 0.000 1.137 194 T CB -0.383 68.720 68.868 0.391 0.000 0.879 194 T HN 0.382 nan 8.240 nan 0.000 0.467 195 I N 1.093 121.837 120.570 0.290 0.000 2.226 195 I HA -0.150 4.098 4.170 0.130 0.000 0.245 195 I C 2.737 178.996 176.117 0.237 0.000 1.100 195 I CA 1.303 62.741 61.300 0.230 0.000 1.374 195 I CB -0.355 37.739 38.000 0.157 0.000 1.057 195 I HN 0.325 nan 8.210 nan 0.000 0.413 196 E N 1.045 121.417 120.200 0.287 0.000 2.085 196 E HA -0.291 4.137 4.350 0.130 0.000 0.194 196 E C 2.197 179.006 176.600 0.349 0.000 0.994 196 E CA 1.568 58.149 56.400 0.301 0.000 0.801 196 E CB -0.135 29.767 29.700 0.336 0.000 0.743 196 E HN 0.419 nan 8.360 nan 0.000 0.453 197 F N 0.623 120.725 119.950 0.254 0.000 2.113 197 F HA -0.172 4.412 4.527 0.094 0.000 0.297 197 F C 2.043 177.845 175.800 0.003 0.000 1.103 197 F CA 1.238 59.229 58.000 -0.015 0.000 1.248 197 F CB -0.366 38.413 39.000 -0.369 0.000 0.999 197 F HN -0.121 nan 8.300 nan 0.000 0.475 198 V N 0.433 120.408 119.914 0.102 0.000 2.295 198 V HA -0.328 3.869 4.120 0.130 0.000 0.246 198 V C 2.598 178.666 176.094 -0.043 0.000 1.049 198 V CA 2.477 64.784 62.300 0.012 0.000 1.024 198 V CB -1.448 30.468 31.823 0.155 0.000 0.648 198 V HN 0.619 nan 8.190 nan 0.000 0.447 199 T N -2.787 111.783 114.554 0.026 0.000 2.962 199 T HA -0.179 4.248 4.350 0.130 0.000 0.270 199 T C 1.670 176.357 174.700 -0.020 0.000 1.088 199 T CA 0.875 62.986 62.100 0.018 0.000 1.127 199 T CB -0.211 68.691 68.868 0.056 0.000 0.883 199 T HN 0.349 nan 8.240 nan 0.000 0.493 200 Q N 0.436 120.202 119.800 -0.055 0.000 2.451 200 Q HA 0.233 4.651 4.340 0.130 0.000 0.206 200 Q C 1.957 177.876 176.000 -0.134 0.000 0.947 200 Q CA 0.482 56.244 55.803 -0.068 0.000 0.937 200 Q CB 0.167 28.883 28.738 -0.036 0.000 1.025 200 Q HN 0.626 nan 8.270 nan 0.000 0.511 201 R N -0.709 119.674 120.500 -0.196 0.000 2.287 201 R HA 0.139 4.557 4.340 0.130 0.000 0.197 201 R C 0.390 176.622 176.300 -0.114 0.000 0.900 201 R CA -0.026 55.953 56.100 -0.200 0.000 1.052 201 R CB 0.636 30.724 30.300 -0.353 0.000 1.117 201 R HN -0.072 nan 8.270 nan 0.000 0.568 202 N N 0.511 119.162 118.700 -0.083 0.000 2.569 202 N HA 0.082 4.900 4.740 0.130 0.000 0.254 202 N C -0.043 175.452 175.510 -0.026 0.000 1.004 202 N CA -0.306 52.718 53.050 -0.043 0.000 0.904 202 N CB 1.176 39.648 38.487 -0.025 0.000 1.165 202 N HN 0.061 nan 8.380 nan 0.000 0.513 203 c N 1.803 120.389 118.600 -0.025 0.000 2.511 203 c HA 0.110 4.758 4.570 0.130 0.000 0.277 203 c C 1.866 175.949 174.090 -0.012 0.000 1.451 203 c CA -0.217 56.103 56.329 -0.016 0.000 1.735 203 c CB -1.153 41.348 42.510 -0.016 0.000 1.704 203 c HN 0.642 nan 8.230 nan 0.000 0.571 204 N N 0.489 119.181 118.700 -0.014 0.000 2.424 204 N HA 0.090 4.908 4.740 0.130 0.000 0.178 204 N C 0.117 175.616 175.510 -0.019 0.000 1.060 204 N CA 0.628 53.666 53.050 -0.020 0.000 0.901 204 N CB 0.263 38.736 38.487 -0.023 0.000 0.979 204 N HN 0.340 nan 8.380 nan 0.000 0.451 205 L N -0.265 120.958 121.223 0.000 0.000 2.352 205 L HA 0.492 4.909 4.340 0.130 0.000 0.269 205 L C 0.530 177.423 176.870 0.039 0.000 1.034 205 L CA -0.168 54.686 54.840 0.024 0.000 0.806 205 L CB 1.665 43.754 42.059 0.050 0.000 1.244 205 L HN -0.213 nan 8.230 nan 0.000 0.447 206 T N 0.232 114.826 114.554 0.067 0.000 2.802 206 T HA 0.322 4.750 4.350 0.130 0.000 0.311 206 T C -1.401 173.360 174.700 0.102 0.000 1.405 206 T CA -0.549 61.594 62.100 0.073 0.000 1.016 206 T CB 1.396 70.299 68.868 0.058 0.000 1.352 206 T HN 0.601 nan 8.240 nan 0.000 0.498 207 Q N 2.388 122.238 119.800 0.084 0.000 2.259 207 Q HA 0.533 4.951 4.340 0.130 0.000 0.249 207 Q C -0.867 175.175 176.000 0.070 0.000 0.914 207 Q CA -0.704 55.147 55.803 0.080 0.000 0.904 207 Q CB 0.599 29.373 28.738 0.059 0.000 1.213 207 Q HN 0.506 nan 8.270 nan 0.000 0.428 208 I N 3.907 124.514 120.570 0.061 0.000 2.339 208 I HA 0.431 4.679 4.170 0.130 0.000 0.290 208 I C 0.862 176.983 176.117 0.007 0.000 0.994 208 I CA 0.571 61.896 61.300 0.042 0.000 1.191 208 I CB 0.132 38.149 38.000 0.028 0.000 1.343 208 I HN 0.973 nan 8.210 nan 0.000 0.458 209 G N 5.048 113.852 108.800 0.007 0.000 2.698 209 G HA2 -0.054 3.984 3.960 0.130 0.000 0.233 209 G HA3 -0.054 3.984 3.960 0.130 0.000 0.233 209 G C 0.071 174.967 174.900 -0.007 0.000 1.352 209 G CA -0.258 44.840 45.100 -0.003 0.000 0.879 209 G HN 0.981 nan 8.290 nan 0.000 0.567 210 G N -1.758 107.033 108.800 -0.014 0.000 2.857 210 G HA2 0.690 4.728 3.960 0.130 0.000 0.217 210 G HA3 0.690 4.728 3.960 0.130 0.000 0.217 210 G C -0.579 174.293 174.900 -0.047 0.000 1.357 210 G CA -0.609 44.477 45.100 -0.024 0.000 1.033 210 G HN 0.939 nan 8.290 nan 0.000 0.571 211 L N 0.355 121.541 121.223 -0.062 0.000 2.331 211 L HA 0.342 4.760 4.340 0.130 0.000 0.278 211 L C 1.463 178.265 176.870 -0.113 0.000 1.106 211 L CA 0.186 54.963 54.840 -0.104 0.000 0.824 211 L CB 1.394 43.386 42.059 -0.112 0.000 1.142 211 L HN 0.412 nan 8.230 nan 0.000 0.443 212 I N 1.582 122.038 120.570 -0.189 0.000 2.876 212 I HA -0.040 4.208 4.170 0.130 0.000 0.264 212 I C 0.273 176.246 176.117 -0.239 0.000 1.204 212 I CA 0.523 61.697 61.300 -0.211 0.000 1.485 212 I CB -0.046 37.700 38.000 -0.423 0.000 1.103 212 I HN 0.780 nan 8.210 nan 0.000 0.446 213 D N -1.416 118.802 120.400 -0.303 0.000 2.946 213 D HA 0.268 4.986 4.640 0.130 0.000 0.337 213 D C -0.830 175.351 176.300 -0.198 0.000 1.332 213 D CA -0.536 53.323 54.000 -0.236 0.000 0.935 213 D CB 1.615 42.185 40.800 -0.383 0.000 1.440 213 D HN -0.225 nan 8.370 nan 0.000 0.540 214 S N -1.111 114.492 115.700 -0.162 0.000 2.614 214 S HA 0.624 5.172 4.470 0.130 0.000 0.275 214 S C -1.349 173.153 174.600 -0.164 0.000 1.161 214 S CA -0.699 57.406 58.200 -0.158 0.000 0.969 214 S CB 0.485 63.616 63.200 -0.115 0.000 1.059 214 S HN 0.749 nan 8.310 nan 0.000 0.482 215 K N 2.098 122.371 120.400 -0.211 0.000 2.556 215 K HA 0.809 5.207 4.320 0.130 0.000 0.289 215 K C -0.493 175.926 176.600 -0.303 0.000 1.040 215 K CA -1.157 54.993 56.287 -0.227 0.000 0.894 215 K CB 0.900 33.266 32.500 -0.223 0.000 1.547 215 K HN 0.660 nan 8.250 nan 0.000 0.417 216 G N -0.140 108.468 108.800 -0.320 0.000 2.642 216 G HA2 0.534 4.571 3.960 0.130 0.000 0.293 216 G HA3 0.534 4.571 3.960 0.130 0.000 0.293 216 G C -1.856 172.809 174.900 -0.392 0.000 1.341 216 G CA -0.876 43.985 45.100 -0.398 0.000 0.916 216 G HN 0.423 nan 8.290 nan 0.000 0.474 217 Y N -0.336 119.670 120.300 -0.489 0.000 2.323 217 Y HA 0.570 5.189 4.550 0.115 0.000 0.331 217 Y C 0.975 176.425 175.900 -0.750 0.000 1.092 217 Y CA -0.461 57.267 58.100 -0.620 0.000 1.150 217 Y CB 2.284 40.220 38.460 -0.873 0.000 1.200 217 Y HN 0.712 nan 8.280 nan 0.000 0.472 218 G N 1.184 109.952 108.800 -0.053 0.000 2.642 218 G HA2 0.509 4.547 3.960 0.130 0.000 0.293 218 G HA3 0.509 4.547 3.960 0.130 0.000 0.293 218 G C -1.745 173.464 174.900 0.515 0.000 1.341 218 G CA -0.755 44.487 45.100 0.236 0.000 0.916 218 G HN 0.417 nan 8.290 nan 0.000 0.474 219 V N 0.502 120.701 119.914 0.475 0.000 2.530 219 V HA 0.563 4.761 4.120 0.130 0.000 0.282 219 V C 1.145 177.312 176.094 0.123 0.000 1.048 219 V CA 0.229 62.696 62.300 0.278 0.000 0.997 219 V CB 1.086 33.014 31.823 0.174 0.000 0.987 219 V HN 0.929 nan 8.190 nan 0.000 0.477 220 G N 3.177 111.951 108.800 -0.045 0.000 2.389 220 G HA2 0.682 4.719 3.960 0.130 0.000 0.317 220 G HA3 0.682 4.719 3.960 0.130 0.000 0.317 220 G C -0.213 174.534 174.900 -0.256 0.000 1.137 220 G CA -0.037 44.860 45.100 -0.338 0.000 0.870 220 G HN 0.866 nan 8.290 nan 0.000 0.496 221 T N -0.506 113.875 114.554 -0.288 0.000 2.883 221 T HA 0.695 5.122 4.350 0.130 0.000 0.301 221 T C -3.190 171.395 174.700 -0.193 0.000 1.158 221 T CA -1.827 60.156 62.100 -0.196 0.000 1.007 221 T CB 2.380 71.180 68.868 -0.112 0.000 1.186 221 T HN 0.239 nan 8.240 nan 0.000 0.499 222 P HA 0.158 nan 4.420 nan 0.000 0.269 222 P C 0.010 177.273 177.300 -0.062 0.000 1.209 222 P CA -0.504 62.554 63.100 -0.070 0.000 0.776 222 P CB 0.281 31.965 31.700 -0.028 0.000 0.876 223 M N 2.583 122.153 119.600 -0.048 0.000 2.260 223 M HA 0.176 4.734 4.480 0.130 0.000 0.348 223 M C 1.109 177.407 176.300 -0.004 0.000 1.342 223 M CA 1.789 57.065 55.300 -0.040 0.000 1.040 223 M CB -0.883 31.692 32.600 -0.042 0.000 1.810 223 M HN 0.756 nan 8.290 nan 0.000 0.453 224 G N 2.690 111.483 108.800 -0.011 0.000 2.176 224 G HA2 -0.244 3.793 3.960 0.130 0.000 0.253 224 G HA3 -0.244 3.793 3.960 0.130 0.000 0.253 224 G C 0.158 175.051 174.900 -0.011 0.000 0.979 224 G CA 0.389 45.486 45.100 -0.004 0.000 0.641 224 G HN 0.915 nan 8.290 nan 0.000 0.530 225 S N 1.355 117.045 115.700 -0.016 0.000 2.549 225 S HA 0.468 5.016 4.470 0.130 0.000 0.283 225 S C 0.210 174.810 174.600 -0.001 0.000 1.320 225 S CA -0.165 58.036 58.200 0.000 0.000 1.058 225 S CB 1.247 64.456 63.200 0.015 0.000 0.882 225 S HN 0.237 nan 8.310 nan 0.000 0.498 226 P HA -0.022 nan 4.420 nan 0.000 0.229 226 P C 0.485 177.681 177.300 -0.174 0.000 1.160 226 P CA 0.886 63.901 63.100 -0.142 0.000 0.777 226 P CB -0.058 31.496 31.700 -0.243 0.000 0.814 227 Y N 0.069 120.333 120.300 -0.061 0.000 2.373 227 Y HA -0.001 4.627 4.550 0.130 0.000 0.293 227 Y C 2.930 178.814 175.900 -0.028 0.000 1.129 227 Y CA 0.511 58.578 58.100 -0.054 0.000 1.226 227 Y CB -0.634 37.755 38.460 -0.118 0.000 1.000 227 Y HN -0.175 nan 8.280 nan 0.000 0.549 228 R N 1.158 121.721 120.500 0.105 0.000 2.094 228 R HA -0.203 4.215 4.340 0.130 0.000 0.239 228 R C 1.188 177.532 176.300 0.073 0.000 1.137 228 R CA 2.327 58.470 56.100 0.072 0.000 0.943 228 R CB -0.623 29.700 30.300 0.039 0.000 0.850 228 R HN 0.341 nan 8.270 nan 0.000 0.433 229 D N 0.401 120.829 120.400 0.047 0.000 2.144 229 D HA -0.115 4.603 4.640 0.130 0.000 0.200 229 D C 1.911 178.242 176.300 0.051 0.000 0.978 229 D CA 1.079 55.105 54.000 0.043 0.000 0.833 229 D CB -0.058 40.755 40.800 0.021 0.000 0.961 229 D HN 0.355 nan 8.370 nan 0.000 0.470 230 K N 0.399 120.829 120.400 0.050 0.000 2.097 230 K HA -0.021 4.377 4.320 0.130 0.000 0.205 230 K C 2.297 178.960 176.600 0.106 0.000 1.050 230 K CA 0.585 56.911 56.287 0.066 0.000 0.938 230 K CB 0.081 32.617 32.500 0.059 0.000 0.718 230 K HN 0.164 nan 8.250 nan 0.000 0.442 231 I N 0.794 121.441 120.570 0.129 0.000 2.315 231 I HA -0.232 4.015 4.170 0.130 0.000 0.248 231 I C 2.182 178.371 176.117 0.120 0.000 1.117 231 I CA 1.091 62.473 61.300 0.137 0.000 1.404 231 I CB -0.403 37.681 38.000 0.138 0.000 1.071 231 I HN 0.157 nan 8.210 nan 0.000 0.419 232 T N 1.354 115.975 114.554 0.110 0.000 2.684 232 T HA -0.165 4.263 4.350 0.130 0.000 0.267 232 T C 1.909 176.663 174.700 0.090 0.000 1.036 232 T CA 1.533 63.697 62.100 0.106 0.000 1.148 232 T CB -0.254 68.667 68.868 0.089 0.000 0.863 232 T HN 0.238 nan 8.240 nan 0.000 0.436 233 I N 1.138 121.753 120.570 0.075 0.000 2.226 233 I HA -0.197 4.051 4.170 0.130 0.000 0.245 233 I C 2.882 179.038 176.117 0.065 0.000 1.100 233 I CA 1.141 62.478 61.300 0.062 0.000 1.374 233 I CB -0.492 37.538 38.000 0.051 0.000 1.057 233 I HN 0.195 nan 8.210 nan 0.000 0.413 234 A N 1.029 123.894 122.820 0.074 0.000 1.902 234 A HA -0.173 4.225 4.320 0.130 0.000 0.217 234 A C 2.309 179.935 177.584 0.069 0.000 1.181 234 A CA 1.496 53.573 52.037 0.067 0.000 0.623 234 A CB -0.768 18.278 19.000 0.077 0.000 0.818 234 A HN 0.386 nan 8.150 nan 0.000 0.443 235 I N -0.397 120.228 120.570 0.093 0.000 2.252 235 I HA -0.241 4.007 4.170 0.130 0.000 0.245 235 I C 2.345 178.526 176.117 0.107 0.000 1.102 235 I CA 1.045 62.415 61.300 0.117 0.000 1.385 235 I CB -0.338 37.769 38.000 0.178 0.000 1.064 235 I HN 0.298 nan 8.210 nan 0.000 0.414 236 L N 0.204 121.481 121.223 0.091 0.000 2.083 236 L HA -0.255 4.163 4.340 0.130 0.000 0.209 236 L C 2.673 179.580 176.870 0.062 0.000 1.083 236 L CA 1.283 56.167 54.840 0.074 0.000 0.752 236 L CB -0.596 41.500 42.059 0.061 0.000 0.899 236 L HN 0.310 nan 8.230 nan 0.000 0.433 237 Q N 0.849 120.683 119.800 0.056 0.000 2.020 237 Q HA -0.191 4.227 4.340 0.130 0.000 0.202 237 Q C 2.156 178.184 176.000 0.047 0.000 0.982 237 Q CA 1.820 57.650 55.803 0.044 0.000 0.838 237 Q CB -0.487 28.274 28.738 0.038 0.000 0.899 237 Q HN 0.440 nan 8.270 nan 0.000 0.423 238 L N 0.259 121.513 121.223 0.052 0.000 2.079 238 L HA -0.232 4.186 4.340 0.130 0.000 0.210 238 L C 2.762 179.676 176.870 0.074 0.000 1.081 238 L CA 1.844 56.716 54.840 0.053 0.000 0.752 238 L CB -0.528 41.558 42.059 0.044 0.000 0.896 238 L HN 0.470 nan 8.230 nan 0.000 0.433 239 Q N -0.094 119.758 119.800 0.087 0.000 2.016 239 Q HA -0.209 4.209 4.340 0.130 0.000 0.200 239 Q C 2.139 178.182 176.000 0.071 0.000 0.978 239 Q CA 1.341 57.203 55.803 0.097 0.000 0.833 239 Q CB 0.107 28.904 28.738 0.099 0.000 0.895 239 Q HN 0.367 nan 8.270 nan 0.000 0.427 240 E N 0.945 121.178 120.200 0.054 0.000 2.070 240 E HA -0.246 4.182 4.350 0.130 0.000 0.197 240 E C 1.691 178.309 176.600 0.031 0.000 1.004 240 E CA 1.893 58.316 56.400 0.037 0.000 0.805 240 E CB -0.241 29.478 29.700 0.032 0.000 0.744 240 E HN 0.723 nan 8.360 nan 0.000 0.451 241 E N -0.350 119.870 120.200 0.034 0.000 2.511 241 E HA 0.077 4.504 4.350 0.130 0.000 0.196 241 E C 1.045 177.665 176.600 0.032 0.000 1.066 241 E CA 0.640 57.056 56.400 0.028 0.000 0.871 241 E CB -0.021 29.695 29.700 0.026 0.000 0.863 241 E HN 0.223 nan 8.360 nan 0.000 0.520 242 G N 1.575 110.404 108.800 0.048 0.000 2.157 242 G HA2 -0.343 3.695 3.960 0.130 0.000 0.248 242 G HA3 -0.343 3.695 3.960 0.130 0.000 0.248 242 G C 0.876 175.843 174.900 0.112 0.000 0.979 242 G CA 0.463 45.604 45.100 0.068 0.000 0.650 242 G HN 0.308 nan 8.290 nan 0.000 0.529 243 K N -0.300 120.154 120.400 0.090 0.000 2.097 243 K HA 0.194 4.592 4.320 0.130 0.000 0.205 243 K C 2.555 179.225 176.600 0.117 0.000 1.050 243 K CA 1.220 57.559 56.287 0.087 0.000 0.938 243 K CB -0.187 32.342 32.500 0.048 0.000 0.718 243 K HN 0.467 nan 8.250 nan 0.000 0.442 244 L N -0.233 121.074 121.223 0.140 0.000 2.046 244 L HA -0.223 4.194 4.340 0.130 0.000 0.208 244 L C 2.510 179.525 176.870 0.242 0.000 1.077 244 L CA 1.455 56.412 54.840 0.196 0.000 0.747 244 L CB -0.586 41.610 42.059 0.228 0.000 0.896 244 L HN 0.313 nan 8.230 nan 0.000 0.432 245 H N 0.104 119.248 119.070 0.123 0.000 2.321 245 H HA -0.172 4.465 4.556 0.134 0.000 0.300 245 H C 2.393 177.790 175.328 0.115 0.000 1.087 245 H CA 1.897 58.004 56.048 0.098 0.000 1.319 245 H CB 0.074 29.872 29.762 0.060 0.000 1.379 245 H HN 0.137 nan 8.280 nan 0.000 0.501 246 M N -0.673 119.081 119.600 0.256 0.000 2.159 246 M HA -0.168 4.390 4.480 0.130 0.000 0.263 246 M C 2.326 178.727 176.300 0.169 0.000 1.063 246 M CA 1.575 56.986 55.300 0.187 0.000 1.110 246 M CB -0.124 32.561 32.600 0.141 0.000 1.374 246 M HN 0.369 nan 8.290 nan 0.000 0.411 247 M N -0.241 119.483 119.600 0.206 0.000 2.159 247 M HA -0.188 4.370 4.480 0.130 0.000 0.263 247 M C 2.208 178.862 176.300 0.590 0.000 1.063 247 M CA 1.469 56.957 55.300 0.314 0.000 1.110 247 M CB -0.348 32.307 32.600 0.092 0.000 1.374 247 M HN 0.033 nan 8.290 nan 0.000 0.411 248 K N 0.863 121.540 120.400 0.462 0.000 2.026 248 K HA -0.188 4.210 4.320 0.130 0.000 0.208 248 K C 1.764 178.541 176.600 0.296 0.000 1.048 248 K CA 1.716 58.168 56.287 0.275 0.000 0.929 248 K CB -0.238 32.151 32.500 -0.185 0.000 0.713 248 K HN 0.352 nan 8.250 nan 0.000 0.439 249 E N 0.424 120.695 120.200 0.117 0.000 2.077 249 E HA -0.265 4.163 4.350 0.130 0.000 0.193 249 E C 1.927 178.627 176.600 0.167 0.000 0.989 249 E CA 1.414 57.884 56.400 0.117 0.000 0.800 249 E CB -0.094 29.641 29.700 0.058 0.000 0.746 249 E HN 0.336 nan 8.360 nan 0.000 0.452 250 K N -0.322 120.151 120.400 0.122 0.000 2.032 250 K HA -0.181 4.217 4.320 0.130 0.000 0.209 250 K C 1.606 178.097 176.600 -0.181 0.000 1.048 250 K CA 1.899 58.130 56.287 -0.094 0.000 0.927 250 K CB -0.255 32.105 32.500 -0.233 0.000 0.712 250 K HN 0.232 nan 8.250 nan 0.000 0.441 251 W N -0.926 120.564 121.300 0.316 0.000 2.863 251 W HA 0.080 4.813 4.660 0.122 0.000 0.258 251 W C 1.492 178.134 176.519 0.205 0.000 1.298 251 W CA -0.505 56.974 57.345 0.223 0.000 1.451 251 W CB 0.090 29.651 29.460 0.169 0.000 1.107 251 W HN 0.161 nan 8.180 nan 0.000 0.641 252 W N 0.943 122.417 121.300 0.290 0.000 3.290 252 W HA 0.163 4.868 4.660 0.075 0.000 0.287 252 W C 0.345 176.973 176.519 0.182 0.000 1.288 252 W CA -0.269 57.262 57.345 0.311 0.000 1.725 252 W CB -0.211 29.366 29.460 0.196 0.000 1.103 252 W HN -0.398 nan 8.180 nan 0.000 0.670 253 R N 1.058 121.722 120.500 0.274 0.000 3.716 253 R HA -0.046 4.372 4.340 0.130 0.000 0.303 253 R C 0.898 177.243 176.300 0.074 0.000 0.831 253 R CA 0.332 56.509 56.100 0.128 0.000 0.969 253 R CB -0.876 29.451 30.300 0.045 0.000 0.957 253 R HN 0.012 nan 8.270 nan 0.000 0.374 254 G N 2.078 110.918 108.800 0.067 0.000 5.001 254 G HA2 -0.045 3.993 3.960 0.130 0.000 0.304 254 G HA3 -0.045 3.993 3.960 0.130 0.000 0.304 254 G C -0.103 174.798 174.900 0.001 0.000 1.400 254 G CA -0.605 44.487 45.100 -0.013 0.000 1.029 254 G HN 0.425 nan 8.290 nan 0.000 0.584 255 N N 1.201 119.905 118.700 0.006 0.000 3.059 255 N HA 0.366 5.184 4.740 0.130 0.000 0.321 255 N C 0.694 176.201 175.510 -0.006 0.000 1.224 255 N CA 0.735 53.790 53.050 0.008 0.000 1.197 255 N CB -0.147 38.345 38.487 0.009 0.000 1.453 255 N HN 0.435 nan 8.380 nan 0.000 0.544 256 G N -0.329 108.464 108.800 -0.012 0.000 2.660 256 G HA2 0.496 4.534 3.960 0.130 0.000 0.290 256 G HA3 0.496 4.534 3.960 0.130 0.000 0.290 256 G C -1.211 173.680 174.900 -0.016 0.000 1.432 256 G CA -0.498 44.590 45.100 -0.019 0.000 0.807 256 G HN 0.397 nan 8.290 nan 0.000 0.485 257 c N -0.299 118.292 118.600 -0.014 0.000 1.143 257 c HA -0.101 4.547 4.570 0.130 0.000 0.182 257 c C -1.925 172.165 174.090 0.001 0.000 0.512 257 c CA -0.996 55.328 56.329 -0.009 0.000 2.768 257 c CB -1.742 40.760 42.510 -0.014 0.000 2.407 257 c HN 0.812 nan 8.230 nan 0.000 0.669 258 P HA 0.476 nan 4.420 nan 0.000 0.269 258 P C -0.156 177.151 177.300 0.011 0.000 1.215 258 P CA 0.370 63.474 63.100 0.007 0.000 0.780 258 P CB 0.693 32.397 31.700 0.005 0.000 0.898 259 E N 0.000 120.208 120.200 0.014 0.000 2.725 259 E HA 0.000 4.428 4.350 0.130 0.000 0.291 259 E CA 0.000 56.411 56.400 0.018 0.000 0.976 259 E CB 0.000 29.713 29.700 0.022 0.000 0.812 259 E HN 0.000 nan 8.360 nan 0.000 0.440