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 2q4j_1_B DATA FIRST_RESID 8 DATA SEQUENCE LPQLKSAVDG LTEMSESEKS GFISLVSRYL XXXXXXIEWS KIQTPTDEIV DATA SEQUENCE VPYEKMTPVS QDVAETKNLL DKLVVLKLNG GLGTTMGCTG PKSVIEVRDG DATA SEQUENCE LTFLDLIVIQ IENLNNKYGC KVPLVLMNSF NTHDDTHKIV EKYTNSNVDI DATA SEQUENCE HTFNQSKYPR VVADEFVPWP SKGKTDKEGW YPPGHGDVFP ALMNSGKLDT DATA SEQUENCE FLSQGKEYVF VANSDNLGAI VDLTILKHLI QNKNEYCMEV TPKTLADVKG DATA SEQUENCE GTLISYEGKV QLLEIAQVPD EHVNEFKSIE KFKIFNTNNL WVNLKAIKKL DATA SEQUENCE VEADALKMEI IPNPKEVDGV KVLQLETAAG AAIRFFDNAI GVNVPRSRFL DATA SEQUENCE PVKASSDLLL VQSDLYTLVD GFVTRNKART NPSNPSIELG PEFKKVATFL DATA SEQUENCE SRFKSIPSIV ELDSLKVSGD VWFGSSIVLK GKVTVAAKSG VKLEIPDRAV DATA SEQUENCE VENKNINGPE D 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.900 176.870 0.050 0.000 1.165 8 L CA 0.000 54.869 54.840 0.048 0.000 0.813 8 L CB 0.000 42.099 42.059 0.066 0.000 0.961 9 P HA -0.015 nan 4.420 nan 0.000 0.225 9 P C 1.091 178.417 177.300 0.043 0.000 1.156 9 P CA 0.729 63.849 63.100 0.034 0.000 0.787 9 P CB 0.582 32.296 31.700 0.023 0.000 0.802 10 Q N -1.048 118.783 119.800 0.052 0.000 2.389 10 Q HA 0.074 4.414 4.340 -0.001 0.000 0.204 10 Q C 1.810 177.857 176.000 0.078 0.000 0.944 10 Q CA 0.581 56.419 55.803 0.058 0.000 0.908 10 Q CB -0.815 27.956 28.738 0.055 0.000 1.002 10 Q HN 0.194 nan 8.270 nan 0.000 0.493 11 L N -0.144 121.138 121.223 0.099 0.000 2.109 11 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 11 L C 2.164 179.101 176.870 0.111 0.000 1.086 11 L CA 1.258 56.176 54.840 0.129 0.000 0.760 11 L CB -0.128 42.034 42.059 0.172 0.000 0.910 11 L HN 0.151 nan 8.230 nan 0.000 0.437 12 K N -1.052 119.396 120.400 0.080 0.000 2.062 12 K HA -0.173 4.146 4.320 -0.001 0.000 0.205 12 K C 2.244 178.882 176.600 0.063 0.000 1.051 12 K CA 1.414 57.742 56.287 0.067 0.000 0.941 12 K CB -0.005 32.520 32.500 0.042 0.000 0.719 12 K HN 0.152 nan 8.250 nan 0.000 0.440 13 S N 0.031 115.764 115.700 0.055 0.000 2.383 13 S HA -0.153 4.316 4.470 -0.001 0.000 0.229 13 S C 1.836 176.467 174.600 0.052 0.000 1.030 13 S CA 1.298 59.526 58.200 0.046 0.000 1.002 13 S CB -0.246 62.978 63.200 0.040 0.000 0.829 13 S HN 0.503 nan 8.310 nan 0.000 0.467 14 A N 0.547 123.405 122.820 0.064 0.000 1.855 14 A HA -0.005 4.315 4.320 -0.001 0.000 0.215 14 A C 2.197 179.823 177.584 0.070 0.000 1.191 14 A CA 1.656 53.731 52.037 0.064 0.000 0.613 14 A CB -0.905 18.139 19.000 0.074 0.000 0.829 14 A HN 0.416 nan 8.150 nan 0.000 0.442 15 V N 0.858 120.831 119.914 0.099 0.000 2.913 15 V HA -0.178 3.941 4.120 -0.001 0.000 0.260 15 V C 1.697 177.835 176.094 0.073 0.000 1.098 15 V CA 1.876 64.241 62.300 0.107 0.000 1.121 15 V CB -0.775 31.168 31.823 0.200 0.000 0.714 15 V HN 0.482 nan 8.190 nan 0.000 0.487 16 D N 1.176 121.613 120.400 0.060 0.000 2.224 16 D HA -0.043 4.597 4.640 -0.001 0.000 0.205 16 D C 1.955 178.277 176.300 0.036 0.000 0.965 16 D CA 1.394 55.420 54.000 0.042 0.000 0.852 16 D CB 0.068 40.890 40.800 0.036 0.000 0.947 16 D HN 0.535 nan 8.370 nan 0.000 0.494 17 G N 0.368 109.192 108.800 0.040 0.000 3.496 17 G HA2 0.258 4.217 3.960 -0.001 0.000 0.273 17 G HA3 0.258 4.217 3.960 -0.001 0.000 0.273 17 G C 0.318 175.244 174.900 0.042 0.000 1.279 17 G CA -0.238 44.882 45.100 0.035 0.000 1.041 17 G HN 0.128 nan 8.290 nan 0.000 0.539 18 L N 1.652 122.906 121.223 0.052 0.000 2.360 18 L HA 0.176 4.515 4.340 -0.001 0.000 0.265 18 L C 1.482 178.385 176.870 0.055 0.000 1.066 18 L CA -0.511 54.378 54.840 0.082 0.000 0.929 18 L CB 0.800 42.931 42.059 0.120 0.000 1.306 18 L HN 0.084 nan 8.230 nan 0.000 0.434 19 T N -1.032 113.545 114.554 0.039 0.000 2.760 19 T HA -0.177 4.172 4.350 -0.001 0.000 0.269 19 T C 1.352 176.034 174.700 -0.030 0.000 1.047 19 T CA 1.276 63.379 62.100 0.005 0.000 1.139 19 T CB -0.054 68.816 68.868 0.003 0.000 0.855 19 T HN 0.401 nan 8.240 nan 0.000 0.471 20 E N 0.505 120.684 120.200 -0.035 0.000 2.485 20 E HA 0.193 4.543 4.350 -0.001 0.000 0.194 20 E C 0.170 176.622 176.600 -0.247 0.000 1.098 20 E CA 0.235 56.523 56.400 -0.187 0.000 0.878 20 E CB -0.258 29.244 29.700 -0.331 0.000 0.939 20 E HN 0.615 nan 8.360 nan 0.000 0.503 21 M N 0.350 119.881 119.600 -0.115 0.000 2.259 21 M HA 0.183 4.663 4.480 -0.001 0.000 0.304 21 M C 0.074 176.342 176.300 -0.053 0.000 1.019 21 M CA -0.696 54.547 55.300 -0.096 0.000 0.922 21 M CB 2.220 34.791 32.600 -0.048 0.000 1.600 21 M HN -0.182 nan 8.290 nan 0.000 0.433 22 S N 1.285 116.957 115.700 -0.045 0.000 2.579 22 S HA 0.137 4.606 4.470 -0.001 0.000 0.275 22 S C 0.880 175.476 174.600 -0.006 0.000 1.345 22 S CA -0.391 57.795 58.200 -0.023 0.000 1.031 22 S CB 0.894 64.087 63.200 -0.013 0.000 0.892 22 S HN 0.693 nan 8.310 nan 0.000 0.529 23 E N 2.149 122.347 120.200 -0.002 0.000 2.097 23 E HA -0.111 4.238 4.350 -0.001 0.000 0.196 23 E C 2.246 178.854 176.600 0.013 0.000 1.000 23 E CA 1.613 58.016 56.400 0.005 0.000 0.804 23 E CB -0.907 28.795 29.700 0.003 0.000 0.740 23 E HN 0.735 nan 8.360 nan 0.000 0.454 24 S N 1.035 116.746 115.700 0.019 0.000 2.368 24 S HA -0.152 4.317 4.470 -0.001 0.000 0.225 24 S C 1.844 176.477 174.600 0.056 0.000 1.030 24 S CA 1.135 59.356 58.200 0.036 0.000 0.999 24 S CB -0.147 63.077 63.200 0.039 0.000 0.844 24 S HN 0.349 nan 8.310 nan 0.000 0.459 25 E N 0.868 121.100 120.200 0.053 0.000 2.152 25 E HA -0.080 4.270 4.350 -0.001 0.000 0.192 25 E C 2.079 178.662 176.600 -0.028 0.000 0.983 25 E CA 0.723 57.166 56.400 0.071 0.000 0.818 25 E CB -0.027 29.717 29.700 0.073 0.000 0.758 25 E HN 0.451 nan 8.360 nan 0.000 0.467 26 K N 0.469 120.864 120.400 -0.009 0.000 2.001 26 K HA -0.039 4.281 4.320 -0.001 0.000 0.208 26 K C 2.377 178.984 176.600 0.011 0.000 1.048 26 K CA 1.207 57.497 56.287 0.006 0.000 0.932 26 K CB -0.082 32.431 32.500 0.022 0.000 0.715 26 K HN -0.096 nan 8.250 nan 0.000 0.437 27 S N 0.485 116.192 115.700 0.011 0.000 2.399 27 S HA -0.093 4.376 4.470 -0.001 0.000 0.231 27 S C 2.012 176.617 174.600 0.009 0.000 1.022 27 S CA 1.240 59.446 58.200 0.009 0.000 0.983 27 S CB -0.349 62.861 63.200 0.015 0.000 0.803 27 S HN 0.567 nan 8.310 nan 0.000 0.480 28 G N 0.469 109.287 108.800 0.030 0.000 2.402 28 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.216 28 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.216 28 G C 1.219 176.131 174.900 0.021 0.000 1.162 28 G CA 0.526 45.684 45.100 0.097 0.000 0.777 28 G HN 0.514 nan 8.290 nan 0.000 0.539 29 F N 1.336 121.009 119.950 -0.463 0.000 2.128 29 F HA 0.083 4.609 4.527 -0.001 0.000 0.295 29 F C 2.398 178.082 175.800 -0.194 0.000 1.100 29 F CA 0.458 58.061 58.000 -0.662 0.000 1.260 29 F CB -0.093 38.307 39.000 -1.000 0.000 1.009 29 F HN -0.025 nan 8.300 nan 0.000 0.476 30 I N -0.044 120.386 120.570 -0.234 0.000 2.208 30 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 30 I C 2.765 178.786 176.117 -0.160 0.000 1.097 30 I CA 1.713 62.884 61.300 -0.215 0.000 1.363 30 I CB -1.842 36.125 38.000 -0.055 0.000 1.051 30 I HN 0.289 nan 8.210 nan 0.000 0.413 31 S N 0.740 116.388 115.700 -0.086 0.000 2.370 31 S HA -0.185 4.284 4.470 -0.001 0.000 0.226 31 S C 2.045 176.628 174.600 -0.028 0.000 1.033 31 S CA 1.234 59.414 58.200 -0.034 0.000 1.011 31 S CB -0.287 62.914 63.200 0.002 0.000 0.852 31 S HN 0.316 nan 8.310 nan 0.000 0.457 32 L N 1.469 122.668 121.223 -0.041 0.000 2.056 32 L HA 0.081 4.421 4.340 -0.001 0.000 0.207 32 L C 2.371 179.219 176.870 -0.037 0.000 1.078 32 L CA 1.479 56.326 54.840 0.011 0.000 0.749 32 L CB -0.722 41.402 42.059 0.108 0.000 0.901 32 L HN 0.222 nan 8.230 nan 0.000 0.433 33 V N -1.216 118.555 119.914 -0.238 0.000 2.343 33 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 33 V C 2.551 178.670 176.094 0.042 0.000 1.051 33 V CA 1.793 64.001 62.300 -0.153 0.000 1.036 33 V CB -0.717 30.878 31.823 -0.379 0.000 0.654 33 V HN 0.458 nan 8.190 nan 0.000 0.451 34 S N -0.539 115.153 115.700 -0.014 0.000 2.359 34 S HA -0.199 4.271 4.470 -0.001 0.000 0.224 34 S C 2.173 176.800 174.600 0.045 0.000 1.035 34 S CA 1.257 59.468 58.200 0.017 0.000 1.018 34 S CB -0.343 62.855 63.200 -0.004 0.000 0.876 34 S HN 0.407 nan 8.310 nan 0.000 0.448 35 R N 0.117 120.654 120.500 0.060 0.000 2.096 35 R HA -0.016 4.324 4.340 -0.001 0.000 0.235 35 R C 1.845 178.215 176.300 0.118 0.000 1.127 35 R CA 0.967 57.114 56.100 0.078 0.000 0.968 35 R CB -0.850 29.504 30.300 0.089 0.000 0.861 35 R HN 0.531 nan 8.270 nan 0.000 0.440 36 Y N 0.655 120.969 120.300 0.024 0.000 2.716 36 Y HA -0.004 4.545 4.550 -0.001 0.000 0.302 36 Y C 0.342 176.254 175.900 0.020 0.000 1.160 36 Y CA 0.617 58.742 58.100 0.042 0.000 1.362 36 Y CB 0.071 38.578 38.460 0.079 0.000 0.988 36 Y HN -0.108 nan 8.280 nan 0.000 0.546 45 E N 5.892 126.234 120.200 0.236 0.000 1.941 45 E HA 0.018 4.367 4.350 -0.001 0.000 0.275 45 E C 0.195 176.981 176.600 0.310 0.000 1.113 45 E CA -0.256 56.314 56.400 0.285 0.000 0.878 45 E CB 0.618 30.477 29.700 0.264 0.000 1.070 45 E HN 0.551 nan 8.360 nan 0.000 0.399 46 W N 3.412 124.778 121.300 0.109 0.000 2.305 46 W HA -0.311 4.348 4.660 -0.001 0.000 0.308 46 W C 1.900 178.448 176.519 0.049 0.000 1.226 46 W CA 2.301 59.659 57.345 0.023 0.000 1.253 46 W CB -0.017 29.337 29.460 -0.177 0.000 1.146 46 W HN 0.483 nan 8.180 nan 0.000 0.507 47 S N 0.182 116.000 115.700 0.195 0.000 2.419 47 S HA -0.192 4.278 4.470 -0.001 0.000 0.235 47 S C 1.330 175.932 174.600 0.003 0.000 1.019 47 S CA 1.254 59.512 58.200 0.097 0.000 0.982 47 S CB -0.499 62.775 63.200 0.123 0.000 0.789 47 S HN 0.281 nan 8.310 nan 0.000 0.490 48 K N 0.737 121.153 120.400 0.027 0.000 2.577 48 K HA 0.417 4.737 4.320 -0.001 0.000 0.210 48 K C -0.631 175.935 176.600 -0.058 0.000 1.048 48 K CA -0.100 56.127 56.287 -0.100 0.000 1.188 48 K CB 0.082 32.400 32.500 -0.304 0.000 0.910 48 K HN 0.465 nan 8.250 nan 0.000 0.483 49 I N 1.331 121.884 120.570 -0.028 0.000 2.377 49 I HA 0.196 4.365 4.170 -0.001 0.000 0.293 49 I C -0.113 175.947 176.117 -0.094 0.000 0.987 49 I CA -0.798 60.490 61.300 -0.020 0.000 1.185 49 I CB 1.490 39.320 38.000 -0.284 0.000 1.341 49 I HN -0.018 nan 8.210 nan 0.000 0.455 50 Q N 3.574 123.355 119.800 -0.031 0.000 2.394 50 Q HA 0.455 4.795 4.340 -0.001 0.000 0.273 50 Q C -0.738 175.247 176.000 -0.025 0.000 1.089 50 Q CA -0.670 55.101 55.803 -0.052 0.000 0.812 50 Q CB 2.763 31.472 28.738 -0.048 0.000 1.353 50 Q HN 0.543 nan 8.270 nan 0.000 0.438 51 T N 2.848 117.357 114.554 -0.075 0.000 2.904 51 T HA 0.387 4.737 4.350 -0.001 0.000 0.290 51 T C -2.158 172.517 174.700 -0.042 0.000 1.018 51 T CA -0.876 61.180 62.100 -0.072 0.000 1.075 51 T CB 0.558 69.317 68.868 -0.182 0.000 0.986 51 T HN 0.254 nan 8.240 nan 0.000 0.523 52 P HA 0.306 nan 4.420 nan 0.000 0.276 52 P C -0.123 177.158 177.300 -0.031 0.000 1.244 52 P CA -0.548 62.542 63.100 -0.017 0.000 0.801 52 P CB 0.533 32.232 31.700 -0.003 0.000 1.006 53 T N -2.798 111.740 114.554 -0.026 0.000 2.893 53 T HA 0.235 4.584 4.350 -0.001 0.000 0.279 53 T C 0.772 175.456 174.700 -0.025 0.000 0.991 53 T CA -0.516 61.566 62.100 -0.029 0.000 0.950 53 T CB 0.399 69.252 68.868 -0.025 0.000 1.223 53 T HN 0.183 nan 8.240 nan 0.000 0.585 54 D N -0.236 120.148 120.400 -0.026 0.000 2.309 54 D HA -0.086 4.553 4.640 -0.001 0.000 0.212 54 D C 1.656 177.944 176.300 -0.021 0.000 0.968 54 D CA 0.914 54.898 54.000 -0.027 0.000 0.882 54 D CB -0.026 40.758 40.800 -0.027 0.000 0.918 54 D HN 0.834 nan 8.370 nan 0.000 0.503 55 E N 0.232 120.425 120.200 -0.013 0.000 2.107 55 E HA -0.135 4.215 4.350 -0.001 0.000 0.191 55 E C 1.774 178.375 176.600 0.002 0.000 0.982 55 E CA 0.644 57.044 56.400 -0.001 0.000 0.809 55 E CB 0.230 29.930 29.700 0.001 0.000 0.756 55 E HN 0.053 nan 8.360 nan 0.000 0.459 56 I N 0.690 121.257 120.570 -0.005 0.000 2.494 56 I HA 0.010 4.179 4.170 -0.001 0.000 0.250 56 I C 0.822 176.934 176.117 -0.009 0.000 1.112 56 I CA 0.517 61.817 61.300 -0.000 0.000 1.438 56 I CB -0.008 37.991 38.000 -0.000 0.000 1.111 56 I HN -0.091 nan 8.210 nan 0.000 0.431 57 V N 3.026 122.927 119.914 -0.021 0.000 2.293 57 V HA 0.254 4.373 4.120 -0.001 0.000 0.275 57 V C -0.070 175.995 176.094 -0.049 0.000 1.021 57 V CA -0.551 61.729 62.300 -0.033 0.000 0.815 57 V CB 1.794 33.601 31.823 -0.028 0.000 1.025 57 V HN -0.109 nan 8.190 nan 0.000 0.448 58 V N 8.346 128.213 119.914 -0.078 0.000 2.427 58 V HA 0.217 4.336 4.120 -0.001 0.000 0.268 58 V C -2.096 173.944 176.094 -0.091 0.000 1.046 58 V CA -1.670 60.565 62.300 -0.108 0.000 0.970 58 V CB 0.977 32.664 31.823 -0.226 0.000 1.001 58 V HN 0.678 nan 8.190 nan 0.000 0.476 59 P HA 0.011 nan 4.420 nan 0.000 0.267 59 P C 0.294 177.585 177.300 -0.014 0.000 1.205 59 P CA 0.070 63.153 63.100 -0.028 0.000 0.765 59 P CB 0.360 32.043 31.700 -0.028 0.000 0.828 60 Y N 4.839 125.069 120.300 -0.116 0.000 2.207 60 Y HA -0.271 4.278 4.550 -0.001 0.000 0.287 60 Y C 1.941 177.782 175.900 -0.098 0.000 1.156 60 Y CA 2.096 60.122 58.100 -0.123 0.000 1.182 60 Y CB -0.314 38.081 38.460 -0.108 0.000 0.979 60 Y HN 0.486 nan 8.280 nan 0.000 0.521 61 E N -0.967 119.201 120.200 -0.053 0.000 2.338 61 E HA -0.144 4.205 4.350 -0.001 0.000 0.197 61 E C 1.682 178.200 176.600 -0.138 0.000 1.007 61 E CA 0.876 57.201 56.400 -0.125 0.000 0.849 61 E CB -0.127 29.552 29.700 -0.035 0.000 0.774 61 E HN 0.237 nan 8.360 nan 0.000 0.506 62 K N 0.334 120.665 120.400 -0.115 0.000 2.314 62 K HA 0.161 4.481 4.320 -0.001 0.000 0.198 62 K C 1.014 177.552 176.600 -0.103 0.000 1.045 62 K CA 0.344 56.576 56.287 -0.092 0.000 0.988 62 K CB 0.017 32.479 32.500 -0.064 0.000 0.783 62 K HN 0.280 nan 8.250 nan 0.000 0.484 63 M N 1.260 120.766 119.600 -0.156 0.000 2.245 63 M HA 0.022 4.501 4.480 -0.001 0.000 0.330 63 M C 0.173 176.396 176.300 -0.127 0.000 1.098 63 M CA 0.481 55.715 55.300 -0.110 0.000 1.172 63 M CB 0.401 32.898 32.600 -0.172 0.000 1.467 63 M HN -0.164 nan 8.290 nan 0.000 0.454 64 T N 3.926 118.440 114.554 -0.066 0.000 2.779 64 T HA 0.302 4.651 4.350 -0.001 0.000 0.296 64 T C -2.107 172.521 174.700 -0.120 0.000 0.938 64 T CA -0.976 61.070 62.100 -0.090 0.000 1.119 64 T CB 0.073 68.899 68.868 -0.070 0.000 0.891 64 T HN 0.441 nan 8.240 nan 0.000 0.526 65 P HA 0.325 nan 4.420 nan 0.000 0.278 65 P C -0.345 176.893 177.300 -0.104 0.000 1.266 65 P CA -0.543 62.472 63.100 -0.141 0.000 0.807 65 P CB 0.731 32.345 31.700 -0.143 0.000 1.094 66 V N 0.865 120.720 119.914 -0.099 0.000 3.003 66 V HA 0.134 4.254 4.120 -0.001 0.000 0.305 66 V C 1.478 177.533 176.094 -0.064 0.000 1.078 66 V CA 0.073 62.323 62.300 -0.083 0.000 1.083 66 V CB 0.727 32.495 31.823 -0.091 0.000 1.039 66 V HN 0.838 nan 8.190 nan 0.000 0.481 67 S N 2.863 118.531 115.700 -0.053 0.000 2.632 67 S HA 0.180 4.649 4.470 -0.001 0.000 0.267 67 S C 0.517 175.103 174.600 -0.024 0.000 1.193 67 S CA -0.456 57.722 58.200 -0.037 0.000 1.003 67 S CB 0.558 63.739 63.200 -0.032 0.000 1.073 67 S HN 0.618 nan 8.310 nan 0.000 0.553 68 Q N 0.424 120.217 119.800 -0.011 0.000 2.403 68 Q HA 0.195 4.534 4.340 -0.001 0.000 0.203 68 Q C -0.472 175.537 176.000 0.014 0.000 0.932 68 Q CA 0.271 56.077 55.803 0.006 0.000 0.945 68 Q CB -0.535 28.208 28.738 0.007 0.000 1.045 68 Q HN 0.716 nan 8.270 nan 0.000 0.511 69 D N 0.330 120.732 120.400 0.002 0.000 2.380 69 D HA 0.056 4.696 4.640 -0.001 0.000 0.230 69 D C 1.063 177.367 176.300 0.006 0.000 1.154 69 D CA -0.290 53.714 54.000 0.008 0.000 0.859 69 D CB 1.181 41.980 40.800 -0.001 0.000 1.045 69 D HN -0.236 nan 8.370 nan 0.000 0.495 70 V N 4.300 124.234 119.914 0.034 0.000 2.688 70 V HA -0.265 3.855 4.120 -0.001 0.000 0.256 70 V C 2.451 178.547 176.094 0.003 0.000 1.084 70 V CA 1.936 64.261 62.300 0.041 0.000 1.103 70 V CB -0.872 31.041 31.823 0.149 0.000 0.688 70 V HN 0.710 nan 8.190 nan 0.000 0.480 71 A N -0.127 122.698 122.820 0.010 0.000 1.917 71 A HA -0.321 3.999 4.320 -0.001 0.000 0.219 71 A C 2.317 179.886 177.584 -0.023 0.000 1.182 71 A CA 2.201 54.239 52.037 0.001 0.000 0.633 71 A CB -0.473 18.530 19.000 0.005 0.000 0.819 71 A HN 0.649 nan 8.150 nan 0.000 0.448 72 E N -1.046 119.132 120.200 -0.036 0.000 2.072 72 E HA -0.151 4.199 4.350 -0.001 0.000 0.191 72 E C 1.948 178.497 176.600 -0.086 0.000 0.985 72 E CA 1.535 57.903 56.400 -0.053 0.000 0.801 72 E CB -0.152 29.516 29.700 -0.054 0.000 0.750 72 E HN 0.537 nan 8.360 nan 0.000 0.452 73 T N 1.079 115.556 114.554 -0.127 0.000 2.788 73 T HA -0.139 4.210 4.350 -0.001 0.000 0.268 73 T C 1.720 176.296 174.700 -0.206 0.000 1.044 73 T CA 1.105 63.062 62.100 -0.239 0.000 1.139 73 T CB -0.094 68.511 68.868 -0.438 0.000 0.867 73 T HN 0.041 nan 8.240 nan 0.000 0.454 74 K N 1.718 122.047 120.400 -0.117 0.000 2.026 74 K HA -0.073 4.247 4.320 -0.001 0.000 0.208 74 K C 2.125 178.711 176.600 -0.023 0.000 1.048 74 K CA 1.380 57.641 56.287 -0.043 0.000 0.929 74 K CB -0.748 31.759 32.500 0.012 0.000 0.713 74 K HN 0.415 nan 8.250 nan 0.000 0.439 75 N N 0.213 118.899 118.700 -0.023 0.000 2.061 75 N HA -0.180 4.560 4.740 -0.001 0.000 0.193 75 N C 2.131 177.637 175.510 -0.007 0.000 1.030 75 N CA 1.356 54.401 53.050 -0.008 0.000 0.856 75 N CB -0.018 38.461 38.487 -0.013 0.000 1.023 75 N HN 0.086 nan 8.380 nan 0.000 0.424 76 L N 0.919 122.122 121.223 -0.033 0.000 1.994 76 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 76 L C 2.483 179.356 176.870 0.004 0.000 1.071 76 L CA 0.888 55.712 54.840 -0.027 0.000 0.745 76 L CB -0.703 41.315 42.059 -0.068 0.000 0.892 76 L HN 0.201 nan 8.230 nan 0.000 0.431 77 L N 0.001 121.211 121.223 -0.021 0.000 1.951 77 L HA -0.316 4.023 4.340 -0.001 0.000 0.222 77 L C 1.975 178.873 176.870 0.048 0.000 1.078 77 L CA 1.714 56.563 54.840 0.014 0.000 0.778 77 L CB -0.734 41.321 42.059 -0.008 0.000 0.893 77 L HN 0.277 nan 8.230 nan 0.000 0.436 78 D N -0.428 119.999 120.400 0.045 0.000 2.421 78 D HA -0.170 4.469 4.640 -0.001 0.000 0.223 78 D C 1.558 177.896 176.300 0.063 0.000 0.979 78 D CA 0.984 55.018 54.000 0.056 0.000 0.959 78 D CB -0.070 40.761 40.800 0.052 0.000 0.874 78 D HN 0.346 nan 8.370 nan 0.000 0.513 79 K N -0.615 119.828 120.400 0.072 0.000 2.353 79 K HA 0.239 4.559 4.320 -0.001 0.000 0.195 79 K C 0.396 177.069 176.600 0.121 0.000 1.031 79 K CA -0.113 56.233 56.287 0.098 0.000 1.079 79 K CB 0.964 33.534 32.500 0.116 0.000 0.857 79 K HN 0.158 nan 8.250 nan 0.000 0.535 80 L N -1.330 119.952 121.223 0.098 0.000 2.303 80 L HA 0.566 4.906 4.340 -0.001 0.000 0.256 80 L C -1.257 175.583 176.870 -0.050 0.000 1.034 80 L CA -1.002 53.891 54.840 0.088 0.000 0.832 80 L CB 1.959 44.142 42.059 0.207 0.000 1.403 80 L HN -0.343 nan 8.230 nan 0.000 0.419 81 V N 2.498 122.315 119.914 -0.161 0.000 2.513 81 V HA 0.442 4.562 4.120 -0.001 0.000 0.299 81 V C -0.410 175.556 176.094 -0.213 0.000 1.035 81 V CA -0.572 61.516 62.300 -0.354 0.000 0.889 81 V CB 1.883 33.193 31.823 -0.856 0.000 0.988 81 V HN 0.539 nan 8.190 nan 0.000 0.440 82 V N 6.563 126.378 119.914 -0.165 0.000 2.348 82 V HA 0.426 4.546 4.120 -0.001 0.000 0.270 82 V C -0.187 175.795 176.094 -0.186 0.000 1.037 82 V CA -0.306 61.914 62.300 -0.134 0.000 0.872 82 V CB 1.291 33.099 31.823 -0.025 0.000 1.002 82 V HN 0.669 nan 8.190 nan 0.000 0.464 83 L N 6.136 127.185 121.223 -0.290 0.000 2.333 83 L HA 0.660 4.999 4.340 -0.001 0.000 0.280 83 L C -0.496 176.175 176.870 -0.332 0.000 1.004 83 L CA -0.500 54.204 54.840 -0.226 0.000 0.820 83 L CB 1.345 43.310 42.059 -0.157 0.000 1.247 83 L HN 0.428 nan 8.230 nan 0.000 0.416 84 K N 6.361 126.624 120.400 -0.228 0.000 2.244 84 K HA 0.446 4.765 4.320 -0.001 0.000 0.260 84 K C -0.878 175.592 176.600 -0.216 0.000 0.951 84 K CA -0.560 55.577 56.287 -0.249 0.000 0.826 84 K CB 2.145 34.536 32.500 -0.182 0.000 1.108 84 K HN 0.648 nan 8.250 nan 0.000 0.433 85 L N 2.602 123.686 121.223 -0.230 0.000 2.418 85 L HA 0.151 4.491 4.340 -0.001 0.000 0.274 85 L C 1.180 177.937 176.870 -0.188 0.000 1.135 85 L CA 0.192 54.913 54.840 -0.200 0.000 0.870 85 L CB 0.036 41.990 42.059 -0.176 0.000 1.154 85 L HN 0.693 nan 8.230 nan 0.000 0.462 86 N N 1.671 120.254 118.700 -0.195 0.000 2.177 86 N HA 0.102 4.842 4.740 -0.001 0.000 0.218 86 N C 0.526 175.935 175.510 -0.167 0.000 1.182 86 N CA -0.253 52.693 53.050 -0.173 0.000 0.882 86 N CB 0.656 39.047 38.487 -0.160 0.000 1.052 86 N HN 0.759 nan 8.380 nan 0.000 0.519 87 G N 0.062 108.759 108.800 -0.172 0.000 2.457 87 G HA2 0.545 4.504 3.960 -0.001 0.000 0.316 87 G HA3 0.545 4.504 3.960 -0.001 0.000 0.316 87 G C -0.304 174.518 174.900 -0.129 0.000 1.030 87 G CA -0.320 44.678 45.100 -0.171 0.000 1.073 87 G HN 0.150 nan 8.290 nan 0.000 0.430 88 G N 1.854 110.580 108.800 -0.124 0.000 2.378 88 G HA2 0.405 4.365 3.960 -0.001 0.000 0.306 88 G HA3 0.405 4.365 3.960 -0.001 0.000 0.306 88 G C -0.555 174.291 174.900 -0.089 0.000 1.413 88 G CA -0.834 44.207 45.100 -0.098 0.000 1.123 88 G HN 0.606 nan 8.290 nan 0.000 0.587 89 L N 1.216 122.401 121.223 -0.063 0.000 2.439 89 L HA 0.584 4.923 4.340 -0.001 0.000 0.259 89 L C 1.718 178.569 176.870 -0.031 0.000 1.129 89 L CA -0.403 54.412 54.840 -0.041 0.000 0.803 89 L CB 1.373 43.419 42.059 -0.021 0.000 1.161 89 L HN 0.631 nan 8.230 nan 0.000 0.462 90 G N -1.283 107.510 108.800 -0.012 0.000 3.210 90 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.220 90 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.220 90 G C 1.348 176.254 174.900 0.010 0.000 1.200 90 G CA 0.532 45.633 45.100 0.001 0.000 0.834 90 G HN 0.802 nan 8.290 nan 0.000 0.524 91 T N -1.583 112.975 114.554 0.007 0.000 2.759 91 T HA -0.202 4.147 4.350 -0.001 0.000 0.269 91 T C 2.290 176.998 174.700 0.014 0.000 1.042 91 T CA 2.149 64.258 62.100 0.015 0.000 1.140 91 T CB -0.697 68.181 68.868 0.017 0.000 0.864 91 T HN 0.095 nan 8.240 nan 0.000 0.455 92 T N 1.908 116.465 114.554 0.005 0.000 2.720 92 T HA 0.066 4.415 4.350 -0.001 0.000 0.268 92 T C 1.518 176.225 174.700 0.011 0.000 1.037 92 T CA 1.364 63.466 62.100 0.004 0.000 1.144 92 T CB -0.406 68.458 68.868 -0.007 0.000 0.864 92 T HN 0.399 nan 8.240 nan 0.000 0.444 93 M N 0.909 120.516 119.600 0.013 0.000 2.723 93 M HA 0.323 4.802 4.480 -0.001 0.000 0.270 93 M C 1.109 177.435 176.300 0.042 0.000 1.282 93 M CA -0.202 55.112 55.300 0.025 0.000 0.995 93 M CB 0.193 32.807 32.600 0.024 0.000 1.430 93 M HN 0.387 nan 8.290 nan 0.000 0.477 94 G N 0.603 109.425 108.800 0.037 0.000 2.273 94 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.280 94 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.280 94 G C -0.296 174.630 174.900 0.044 0.000 1.047 94 G CA -0.073 45.052 45.100 0.042 0.000 0.869 94 G HN 0.561 nan 8.290 nan 0.000 0.502 95 C N -1.540 117.783 119.300 0.038 0.000 3.044 95 C HA 0.871 5.330 4.460 -0.001 0.000 0.315 95 C C 1.738 176.746 174.990 0.029 0.000 1.320 95 C CA 0.191 59.232 59.018 0.038 0.000 1.582 95 C CB 1.507 29.274 27.740 0.045 0.000 2.039 95 C HN 0.818 nan 8.230 nan 0.000 0.466 96 T N -0.433 114.138 114.554 0.028 0.000 3.031 96 T HA 0.253 4.603 4.350 -0.001 0.000 0.236 96 T C 1.158 175.869 174.700 0.018 0.000 1.005 96 T CA 0.968 63.083 62.100 0.025 0.000 1.230 96 T CB -1.019 67.866 68.868 0.027 0.000 0.913 96 T HN 0.996 nan 8.240 nan 0.000 0.419 97 G N 3.196 112.006 108.800 0.017 0.000 2.504 97 G HA2 0.397 4.356 3.960 -0.001 0.000 0.291 97 G HA3 0.397 4.356 3.960 -0.001 0.000 0.291 97 G C -2.372 172.524 174.900 -0.007 0.000 1.345 97 G CA -0.924 44.180 45.100 0.007 0.000 1.090 97 G HN 0.399 nan 8.290 nan 0.000 0.591 98 P HA 0.015 nan 4.420 nan 0.000 0.267 98 P C 0.484 177.760 177.300 -0.039 0.000 1.195 98 P CA 0.253 63.328 63.100 -0.042 0.000 0.773 98 P CB 0.481 32.158 31.700 -0.038 0.000 0.837 99 K N 1.500 121.850 120.400 -0.084 0.000 2.525 99 K HA -0.043 4.276 4.320 -0.001 0.000 0.192 99 K C 1.023 177.513 176.600 -0.184 0.000 1.029 99 K CA 0.997 57.209 56.287 -0.125 0.000 1.029 99 K CB -0.076 32.316 32.500 -0.181 0.000 0.814 99 K HN 0.472 nan 8.250 nan 0.000 0.503 100 S N -0.434 115.211 115.700 -0.091 0.000 2.468 100 S HA -0.054 4.415 4.470 -0.001 0.000 0.226 100 S C 1.609 176.331 174.600 0.203 0.000 1.051 100 S CA 0.317 58.517 58.200 0.000 0.000 0.943 100 S CB -0.097 63.085 63.200 -0.029 0.000 0.810 100 S HN 0.172 nan 8.310 nan 0.000 0.509 101 V N 0.192 120.173 119.914 0.112 0.000 3.602 101 V HA 0.431 4.550 4.120 -0.001 0.000 0.289 101 V C 0.466 176.634 176.094 0.123 0.000 1.265 101 V CA -0.368 61.995 62.300 0.105 0.000 1.202 101 V CB -1.500 30.353 31.823 0.049 0.000 1.012 101 V HN 0.400 nan 8.190 nan 0.000 0.431 102 I N 1.281 121.979 120.570 0.212 0.000 2.581 102 I HA 0.237 4.406 4.170 -0.001 0.000 0.288 102 I C 0.708 176.885 176.117 0.100 0.000 1.047 102 I CA -0.129 61.278 61.300 0.179 0.000 1.374 102 I CB 0.897 39.049 38.000 0.254 0.000 1.423 102 I HN 0.317 nan 8.210 nan 0.000 0.549 103 E N 3.367 123.574 120.200 0.012 0.000 2.354 103 E HA 0.114 4.463 4.350 -0.001 0.000 0.269 103 E C 0.223 176.687 176.600 -0.226 0.000 1.036 103 E CA -0.317 56.029 56.400 -0.089 0.000 0.876 103 E CB 1.633 31.311 29.700 -0.037 0.000 1.009 103 E HN 0.382 nan 8.360 nan 0.000 0.416 104 V N 3.161 122.852 119.914 -0.372 0.000 2.602 104 V HA 0.121 4.240 4.120 -0.001 0.000 0.235 104 V C 0.403 176.354 176.094 -0.237 0.000 1.087 104 V CA 0.740 62.754 62.300 -0.477 0.000 1.117 104 V CB -0.109 31.300 31.823 -0.691 0.000 0.820 104 V HN 0.743 nan 8.190 nan 0.000 0.490 105 R N -1.274 119.116 120.500 -0.183 0.000 2.690 105 R HA 0.431 4.771 4.340 -0.001 0.000 0.269 105 R C -1.099 175.158 176.300 -0.072 0.000 1.037 105 R CA -0.485 55.555 56.100 -0.100 0.000 0.877 105 R CB 0.585 30.837 30.300 -0.079 0.000 1.255 105 R HN 0.053 nan 8.270 nan 0.000 0.467 106 D N -0.085 120.289 120.400 -0.043 0.000 2.955 106 D HA -0.182 4.457 4.640 -0.001 0.000 0.226 106 D C 1.022 177.305 176.300 -0.029 0.000 1.178 106 D CA 2.593 56.575 54.000 -0.030 0.000 0.808 106 D CB -1.165 39.619 40.800 -0.027 0.000 1.099 106 D HN 1.176 nan 8.370 nan 0.000 0.421 107 G N -1.654 107.126 108.800 -0.034 0.000 2.176 107 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.253 107 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.253 107 G C 0.168 175.048 174.900 -0.033 0.000 0.979 107 G CA 0.276 45.360 45.100 -0.026 0.000 0.641 107 G HN 0.498 nan 8.290 nan 0.000 0.530 108 L N 2.296 123.487 121.223 -0.054 0.000 2.272 108 L HA 0.541 4.881 4.340 -0.001 0.000 0.289 108 L C 1.404 178.211 176.870 -0.106 0.000 1.032 108 L CA -0.302 54.502 54.840 -0.061 0.000 0.810 108 L CB 1.454 43.475 42.059 -0.063 0.000 1.205 108 L HN 0.375 nan 8.230 nan 0.000 0.422 109 T N -1.129 113.378 114.554 -0.078 0.000 2.729 109 T HA 0.189 4.538 4.350 -0.001 0.000 0.298 109 T C 1.240 175.872 174.700 -0.113 0.000 1.013 109 T CA -0.011 62.026 62.100 -0.106 0.000 0.957 109 T CB 0.446 69.325 68.868 0.018 0.000 1.130 109 T HN 0.273 nan 8.240 nan 0.000 0.526 110 F N 0.183 120.110 119.950 -0.038 0.000 2.046 110 F HA 0.030 4.556 4.527 -0.001 0.000 0.297 110 F C 2.474 178.246 175.800 -0.047 0.000 1.123 110 F CA 1.428 59.400 58.000 -0.047 0.000 1.199 110 F CB -0.899 38.069 39.000 -0.054 0.000 0.972 110 F HN 0.327 nan 8.300 nan 0.000 0.474 111 L N -0.435 120.892 121.223 0.173 0.000 2.079 111 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 111 L C 2.143 179.031 176.870 0.031 0.000 1.081 111 L CA 1.198 56.081 54.840 0.072 0.000 0.752 111 L CB -0.791 41.297 42.059 0.047 0.000 0.896 111 L HN 0.144 nan 8.230 nan 0.000 0.433 112 D N 0.388 120.799 120.400 0.019 0.000 2.092 112 D HA -0.183 4.457 4.640 -0.001 0.000 0.193 112 D C 2.394 178.672 176.300 -0.038 0.000 0.994 112 D CA 1.352 55.345 54.000 -0.012 0.000 0.828 112 D CB -0.271 40.517 40.800 -0.021 0.000 0.963 112 D HN 0.298 nan 8.370 nan 0.000 0.450 113 L N 0.721 121.920 121.223 -0.039 0.000 2.042 113 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 113 L C 2.675 179.516 176.870 -0.048 0.000 1.076 113 L CA 0.808 55.613 54.840 -0.058 0.000 0.749 113 L CB -0.535 41.496 42.059 -0.047 0.000 0.893 113 L HN 0.028 nan 8.230 nan 0.000 0.432 114 I N -0.592 119.975 120.570 -0.005 0.000 2.151 114 I HA -0.310 3.860 4.170 -0.001 0.000 0.243 114 I C 2.494 178.594 176.117 -0.029 0.000 1.080 114 I CA 1.350 62.647 61.300 -0.005 0.000 1.339 114 I CB -0.458 37.547 38.000 0.008 0.000 1.039 114 I HN 0.050 nan 8.210 nan 0.000 0.409 115 V N 0.993 120.886 119.914 -0.035 0.000 2.307 115 V HA -0.258 3.861 4.120 -0.001 0.000 0.245 115 V C 2.314 178.356 176.094 -0.086 0.000 1.045 115 V CA 1.831 64.103 62.300 -0.046 0.000 1.024 115 V CB -0.391 31.407 31.823 -0.041 0.000 0.651 115 V HN 0.321 nan 8.190 nan 0.000 0.449 116 I N -0.184 120.313 120.570 -0.121 0.000 2.163 116 I HA -0.343 3.827 4.170 -0.001 0.000 0.243 116 I C 2.700 178.704 176.117 -0.188 0.000 1.085 116 I CA 1.727 62.926 61.300 -0.169 0.000 1.347 116 I CB -0.435 37.454 38.000 -0.184 0.000 1.044 116 I HN 0.354 nan 8.210 nan 0.000 0.408 117 Q N 0.123 119.801 119.800 -0.203 0.000 2.197 117 Q HA -0.204 4.136 4.340 -0.001 0.000 0.207 117 Q C 2.092 178.015 176.000 -0.129 0.000 0.984 117 Q CA 1.342 56.986 55.803 -0.264 0.000 0.869 117 Q CB 0.028 28.647 28.738 -0.199 0.000 0.906 117 Q HN 0.488 nan 8.270 nan 0.000 0.426 118 I N -0.001 120.530 120.570 -0.065 0.000 2.494 118 I HA -0.120 4.049 4.170 -0.001 0.000 0.250 118 I C 2.244 178.348 176.117 -0.021 0.000 1.112 118 I CA 0.956 62.250 61.300 -0.010 0.000 1.438 118 I CB -1.151 36.857 38.000 0.013 0.000 1.111 118 I HN 0.284 nan 8.210 nan 0.000 0.431 119 E N 1.516 121.684 120.200 -0.054 0.000 2.130 119 E HA -0.248 4.102 4.350 -0.001 0.000 0.196 119 E C 1.811 178.372 176.600 -0.065 0.000 0.998 119 E CA 1.500 57.865 56.400 -0.058 0.000 0.806 119 E CB 0.139 29.779 29.700 -0.098 0.000 0.738 119 E HN 0.429 nan 8.360 nan 0.000 0.459 120 N N 0.914 119.556 118.700 -0.097 0.000 2.135 120 N HA -0.150 4.590 4.740 -0.001 0.000 0.186 120 N C 2.098 177.567 175.510 -0.067 0.000 1.027 120 N CA 0.801 53.788 53.050 -0.104 0.000 0.849 120 N CB -0.493 37.899 38.487 -0.159 0.000 1.002 120 N HN 0.259 nan 8.380 nan 0.000 0.425 121 L N 1.748 122.959 121.223 -0.020 0.000 2.021 121 L HA -0.225 4.114 4.340 -0.001 0.000 0.215 121 L C 1.654 178.592 176.870 0.113 0.000 1.074 121 L CA 1.545 56.438 54.840 0.087 0.000 0.760 121 L CB -0.279 41.867 42.059 0.146 0.000 0.889 121 L HN 0.196 nan 8.230 nan 0.000 0.433 122 N N 0.077 118.821 118.700 0.074 0.000 2.309 122 N HA -0.160 4.580 4.740 -0.001 0.000 0.182 122 N C 1.394 176.930 175.510 0.044 0.000 1.018 122 N CA 1.223 54.322 53.050 0.082 0.000 0.876 122 N CB -0.343 38.178 38.487 0.057 0.000 0.972 122 N HN 0.502 nan 8.380 nan 0.000 0.434 123 N N 1.152 119.846 118.700 -0.010 0.000 2.173 123 N HA -0.063 4.676 4.740 -0.001 0.000 0.184 123 N C 1.618 177.078 175.510 -0.084 0.000 1.025 123 N CA 0.702 53.730 53.050 -0.038 0.000 0.852 123 N CB -0.160 38.294 38.487 -0.055 0.000 0.998 123 N HN 0.035 nan 8.380 nan 0.000 0.427 124 K N 0.080 120.370 120.400 -0.182 0.000 2.362 124 K HA -0.026 4.293 4.320 -0.001 0.000 0.200 124 K C 0.471 176.777 176.600 -0.490 0.000 1.046 124 K CA 0.870 56.923 56.287 -0.391 0.000 0.952 124 K CB 0.035 32.177 32.500 -0.597 0.000 0.753 124 K HN 0.312 nan 8.250 nan 0.000 0.466 125 Y N -1.703 118.614 120.300 0.027 0.000 2.448 125 Y HA 0.246 4.796 4.550 -0.001 0.000 0.257 125 Y C 1.126 177.042 175.900 0.026 0.000 1.089 125 Y CA -0.017 58.101 58.100 0.029 0.000 1.245 125 Y CB 0.713 39.195 38.460 0.036 0.000 1.282 125 Y HN 0.123 nan 8.280 nan 0.000 0.529 126 G N 0.879 109.768 108.800 0.148 0.000 2.160 126 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.244 126 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.244 126 G C 0.251 175.212 174.900 0.101 0.000 1.022 126 G CA 0.105 45.266 45.100 0.102 0.000 0.741 126 G HN 0.496 nan 8.290 nan 0.000 0.508 127 C N -1.914 117.457 119.300 0.119 0.000 2.451 127 C HA 0.986 5.445 4.460 -0.001 0.000 0.391 127 C C 0.397 175.437 174.990 0.084 0.000 1.286 127 C CA -1.387 57.689 59.018 0.097 0.000 1.935 127 C CB 2.105 29.908 27.740 0.105 0.000 2.188 127 C HN 0.253 nan 8.230 nan 0.000 0.523 128 K N 1.001 121.448 120.400 0.079 0.000 3.163 128 K HA 0.326 4.646 4.320 -0.001 0.000 0.186 128 K C -0.738 175.911 176.600 0.081 0.000 1.111 128 K CA -0.186 56.148 56.287 0.079 0.000 0.918 128 K CB 0.530 33.078 32.500 0.080 0.000 1.059 128 K HN 0.579 nan 8.250 nan 0.000 0.558 129 V N 4.504 124.463 119.914 0.075 0.000 2.485 129 V HA 0.058 4.177 4.120 -0.001 0.000 0.287 129 V C -1.597 174.534 176.094 0.061 0.000 1.022 129 V CA -0.878 61.458 62.300 0.059 0.000 1.067 129 V CB 0.167 32.029 31.823 0.065 0.000 0.967 129 V HN 0.303 nan 8.190 nan 0.000 0.479 130 P HA 0.323 nan 4.420 nan 0.000 0.276 130 P C -1.026 176.307 177.300 0.056 0.000 1.244 130 P CA -0.621 62.544 63.100 0.109 0.000 0.801 130 P CB 1.757 33.523 31.700 0.110 0.000 1.006 131 L N 2.893 124.202 121.223 0.142 0.000 2.377 131 L HA 0.360 4.699 4.340 -0.001 0.000 0.270 131 L C -1.135 175.836 176.870 0.168 0.000 0.991 131 L CA -0.667 54.228 54.840 0.091 0.000 0.851 131 L CB 1.261 43.359 42.059 0.065 0.000 1.218 131 L HN 0.024 nan 8.230 nan 0.000 0.420 132 V N 6.155 126.146 119.914 0.128 0.000 2.435 132 V HA 0.430 4.550 4.120 -0.001 0.000 0.290 132 V C 0.029 176.184 176.094 0.101 0.000 1.030 132 V CA -0.544 61.891 62.300 0.225 0.000 0.881 132 V CB 1.647 33.663 31.823 0.322 0.000 0.983 132 V HN 0.552 nan 8.190 nan 0.000 0.445 133 L N 5.427 126.698 121.223 0.080 0.000 2.297 133 L HA 0.495 4.834 4.340 -0.001 0.000 0.277 133 L C 0.160 176.919 176.870 -0.183 0.000 1.040 133 L CA -0.266 54.549 54.840 -0.041 0.000 0.867 133 L CB 1.034 43.086 42.059 -0.011 0.000 1.244 133 L HN 0.671 nan 8.230 nan 0.000 0.433 134 M N 4.529 123.940 119.600 -0.316 0.000 2.720 134 M HA 0.053 4.533 4.480 -0.001 0.000 0.328 134 M C 0.292 176.277 176.300 -0.525 0.000 1.682 134 M CA 0.429 55.279 55.300 -0.750 0.000 1.381 134 M CB -0.292 31.937 32.600 -0.619 0.000 1.868 134 M HN 0.634 nan 8.290 nan 0.000 0.459 135 N N 1.534 119.940 118.700 -0.491 0.000 2.292 135 N HA 0.434 5.174 4.740 -0.001 0.000 0.278 135 N C -0.518 174.804 175.510 -0.314 0.000 1.289 135 N CA -0.274 52.608 53.050 -0.280 0.000 0.934 135 N CB 0.529 38.937 38.487 -0.130 0.000 1.069 135 N HN 0.726 nan 8.380 nan 0.000 0.513 136 S N -1.057 114.500 115.700 -0.238 0.000 2.615 136 S HA 0.140 4.610 4.470 -0.001 0.000 0.268 136 S C 0.139 174.605 174.600 -0.225 0.000 1.146 136 S CA -0.879 57.138 58.200 -0.305 0.000 0.818 136 S CB -0.013 62.916 63.200 -0.453 0.000 1.111 136 S HN 0.557 nan 8.310 nan 0.000 0.465 137 F N 1.214 121.120 119.950 -0.073 0.000 2.365 137 F HA 0.256 4.783 4.527 -0.001 0.000 0.300 137 F C 1.416 177.224 175.800 0.013 0.000 1.090 137 F CA 1.424 59.401 58.000 -0.038 0.000 1.408 137 F CB -1.136 37.810 39.000 -0.090 0.000 1.060 137 F HN 0.593 nan 8.300 nan 0.000 0.534 138 N N -0.334 118.098 118.700 -0.448 0.000 2.424 138 N HA -0.032 4.707 4.740 -0.001 0.000 0.178 138 N C 1.095 176.553 175.510 -0.087 0.000 1.060 138 N CA 1.034 53.987 53.050 -0.163 0.000 0.901 138 N CB 0.048 38.353 38.487 -0.304 0.000 0.979 138 N HN 0.494 nan 8.380 nan 0.000 0.451 139 T N -3.932 110.554 114.554 -0.114 0.000 3.040 139 T HA 0.059 4.409 4.350 -0.001 0.000 0.266 139 T C 0.933 175.637 174.700 0.007 0.000 1.005 139 T CA -0.123 61.941 62.100 -0.059 0.000 0.906 139 T CB -0.130 68.678 68.868 -0.100 0.000 1.082 139 T HN 0.103 nan 8.240 nan 0.000 0.531 140 H N 1.731 120.761 119.070 -0.067 0.000 2.556 140 H HA 0.187 4.742 4.556 -0.001 0.000 0.273 140 H C 0.525 175.856 175.328 0.005 0.000 1.030 140 H CA 0.449 56.476 56.048 -0.035 0.000 1.156 140 H CB -0.157 29.581 29.762 -0.040 0.000 1.326 140 H HN 0.435 nan 8.280 nan 0.000 0.609 141 D N -0.846 119.527 120.400 -0.044 0.000 2.648 141 D HA -0.075 4.565 4.640 -0.001 0.000 0.261 141 D C 1.492 177.760 176.300 -0.053 0.000 1.261 141 D CA 0.575 54.540 54.000 -0.058 0.000 1.011 141 D CB -0.366 40.435 40.800 0.002 0.000 1.092 141 D HN 0.242 nan 8.370 nan 0.000 0.417 142 D N 0.391 120.777 120.400 -0.024 0.000 2.219 142 D HA -0.064 4.575 4.640 -0.001 0.000 0.205 142 D C 1.733 178.024 176.300 -0.015 0.000 0.970 142 D CA 0.970 54.961 54.000 -0.015 0.000 0.851 142 D CB -0.230 40.569 40.800 -0.003 0.000 0.943 142 D HN 0.165 nan 8.370 nan 0.000 0.488 143 T N -0.231 114.315 114.554 -0.014 0.000 2.737 143 T HA -0.158 4.191 4.350 -0.001 0.000 0.265 143 T C 1.788 176.498 174.700 0.018 0.000 1.038 143 T CA 1.071 63.173 62.100 0.004 0.000 1.144 143 T CB -0.259 68.620 68.868 0.017 0.000 0.866 143 T HN 0.212 nan 8.240 nan 0.000 0.434 144 H N 1.188 120.186 119.070 -0.120 0.000 2.423 144 H HA 0.140 4.695 4.556 -0.001 0.000 0.297 144 H C 2.192 177.475 175.328 -0.077 0.000 1.075 144 H CA 1.258 57.240 56.048 -0.111 0.000 1.342 144 H CB -0.090 29.546 29.762 -0.210 0.000 1.395 144 H HN 0.204 nan 8.280 nan 0.000 0.530 145 K N -0.102 120.277 120.400 -0.035 0.000 2.293 145 K HA -0.106 4.213 4.320 -0.001 0.000 0.204 145 K C 0.845 177.401 176.600 -0.074 0.000 1.045 145 K CA 1.673 57.927 56.287 -0.055 0.000 0.933 145 K CB 0.019 32.502 32.500 -0.029 0.000 0.736 145 K HN 0.426 nan 8.250 nan 0.000 0.463 146 I N -0.622 119.903 120.570 -0.074 0.000 4.338 146 I HA -0.056 4.113 4.170 -0.001 0.000 0.329 146 I C 1.389 177.468 176.117 -0.063 0.000 1.378 146 I CA 0.035 61.302 61.300 -0.055 0.000 1.170 146 I CB 0.940 38.929 38.000 -0.018 0.000 1.206 146 I HN -0.081 nan 8.210 nan 0.000 0.432 147 V N -1.362 118.481 119.914 -0.118 0.000 2.548 147 V HA -0.085 4.034 4.120 -0.001 0.000 0.249 147 V C 1.919 177.939 176.094 -0.124 0.000 1.055 147 V CA 1.344 63.581 62.300 -0.105 0.000 1.065 147 V CB -0.799 30.947 31.823 -0.127 0.000 0.681 147 V HN 0.357 nan 8.190 nan 0.000 0.462 148 E N 1.920 121.994 120.200 -0.210 0.000 2.268 148 E HA -0.213 4.136 4.350 -0.001 0.000 0.195 148 E C 2.040 178.580 176.600 -0.099 0.000 0.995 148 E CA 1.312 57.611 56.400 -0.168 0.000 0.836 148 E CB -0.279 29.305 29.700 -0.194 0.000 0.763 148 E HN 0.873 nan 8.360 nan 0.000 0.491 149 K N -0.144 120.216 120.400 -0.066 0.000 2.589 149 K HA -0.171 4.149 4.320 -0.001 0.000 0.195 149 K C -0.050 176.518 176.600 -0.053 0.000 1.040 149 K CA 1.162 57.417 56.287 -0.053 0.000 0.950 149 K CB -0.012 32.498 32.500 0.017 0.000 0.781 149 K HN 0.104 nan 8.250 nan 0.000 0.486 150 Y N 0.369 120.635 120.300 -0.058 0.000 3.172 150 Y HA -0.007 4.543 4.550 -0.001 0.000 0.219 150 Y C 0.604 176.477 175.900 -0.044 0.000 0.813 150 Y CA -0.499 57.574 58.100 -0.045 0.000 1.126 150 Y CB 0.062 38.498 38.460 -0.040 0.000 1.200 150 Y HN 0.226 nan 8.280 nan 0.000 0.598 151 T N -3.736 110.850 114.554 0.054 0.000 2.946 151 T HA -0.170 4.180 4.350 -0.001 0.000 0.271 151 T C 1.009 175.739 174.700 0.049 0.000 1.104 151 T CA 1.790 63.906 62.100 0.027 0.000 1.114 151 T CB -0.115 68.744 68.868 -0.015 0.000 0.867 151 T HN 0.549 nan 8.240 nan 0.000 0.513 152 N N 0.996 119.747 118.700 0.086 0.000 2.276 152 N HA 0.182 4.921 4.740 -0.001 0.000 0.212 152 N C -0.398 175.172 175.510 0.100 0.000 1.127 152 N CA -0.389 52.709 53.050 0.080 0.000 0.834 152 N CB 0.373 38.899 38.487 0.066 0.000 1.014 152 N HN 0.257 nan 8.380 nan 0.000 0.491 153 S N 1.035 116.798 115.700 0.105 0.000 2.600 153 S HA 0.041 4.510 4.470 -0.001 0.000 0.265 153 S C 0.659 175.269 174.600 0.018 0.000 1.325 153 S CA -0.430 57.794 58.200 0.040 0.000 1.002 153 S CB 0.730 63.923 63.200 -0.013 0.000 0.921 153 S HN 0.256 nan 8.310 nan 0.000 0.554 154 N N 1.563 120.262 118.700 -0.003 0.000 3.254 154 N HA 0.261 5.001 4.740 -0.001 0.000 0.308 154 N C -1.182 174.336 175.510 0.014 0.000 1.281 154 N CA -0.061 52.994 53.050 0.008 0.000 1.212 154 N CB -0.377 38.112 38.487 0.003 0.000 1.478 154 N HN 0.372 nan 8.380 nan 0.000 0.548 155 V N 1.036 120.963 119.914 0.022 0.000 2.851 155 V HA 0.214 4.334 4.120 -0.001 0.000 0.290 155 V C -1.771 174.346 176.094 0.039 0.000 1.330 155 V CA -0.982 61.339 62.300 0.035 0.000 0.944 155 V CB 1.782 33.619 31.823 0.024 0.000 1.090 155 V HN 0.179 nan 8.190 nan 0.000 0.436 156 D N 6.633 127.070 120.400 0.061 0.000 2.325 156 D HA 0.390 5.029 4.640 -0.001 0.000 0.251 156 D C 0.121 176.445 176.300 0.040 0.000 1.196 156 D CA 0.359 54.370 54.000 0.019 0.000 0.866 156 D CB 1.488 42.309 40.800 0.034 0.000 1.101 156 D HN 0.555 nan 8.370 nan 0.000 0.476 157 I N 4.074 124.642 120.570 -0.004 0.000 2.291 157 I HA 0.059 4.228 4.170 -0.001 0.000 0.292 157 I C 0.963 177.105 176.117 0.041 0.000 1.064 157 I CA -0.367 60.965 61.300 0.054 0.000 1.269 157 I CB 0.380 38.408 38.000 0.047 0.000 1.418 157 I HN 0.179 nan 8.210 nan 0.000 0.485 158 H N 3.867 123.032 119.070 0.159 0.000 2.495 158 H HA 0.472 5.028 4.556 -0.001 0.000 0.350 158 H C -0.135 175.311 175.328 0.196 0.000 1.202 158 H CA -0.103 56.060 56.048 0.191 0.000 1.322 158 H CB 2.291 32.223 29.762 0.283 0.000 1.544 158 H HN 0.391 nan 8.280 nan 0.000 0.565 159 T N 1.236 115.999 114.554 0.349 0.000 2.889 159 T HA 0.507 4.857 4.350 -0.001 0.000 0.315 159 T C -1.762 173.138 174.700 0.333 0.000 1.291 159 T CA -0.698 61.563 62.100 0.269 0.000 1.028 159 T CB 0.764 69.744 68.868 0.186 0.000 1.235 159 T HN 0.539 nan 8.240 nan 0.000 0.491 160 F N 1.645 121.600 119.950 0.009 0.000 2.703 160 F HA 0.710 5.236 4.527 -0.001 0.000 0.308 160 F C -1.409 174.338 175.800 -0.088 0.000 1.126 160 F CA -1.229 56.742 58.000 -0.049 0.000 0.959 160 F CB 1.024 40.005 39.000 -0.031 0.000 1.297 160 F HN 0.511 nan 8.300 nan 0.000 0.441 161 N N 2.340 121.016 118.700 -0.040 0.000 2.421 161 N HA 0.276 5.015 4.740 -0.001 0.000 0.285 161 N C -0.815 174.667 175.510 -0.047 0.000 1.027 161 N CA -0.467 52.484 53.050 -0.165 0.000 0.918 161 N CB 1.478 39.867 38.487 -0.164 0.000 1.152 161 N HN 0.886 nan 8.380 nan 0.000 0.485 162 Q N 1.818 121.527 119.800 -0.152 0.000 2.500 162 Q HA 0.328 4.668 4.340 -0.001 0.000 0.215 162 Q C -0.277 175.713 176.000 -0.015 0.000 1.062 162 Q CA -0.573 55.198 55.803 -0.054 0.000 0.996 162 Q CB 0.259 28.914 28.738 -0.139 0.000 1.239 162 Q HN 0.506 nan 8.270 nan 0.000 0.578 163 S N 0.168 115.859 115.700 -0.014 0.000 2.580 163 S HA 0.087 4.556 4.470 -0.001 0.000 0.261 163 S C -0.207 174.388 174.600 -0.007 0.000 1.366 163 S CA -0.276 57.932 58.200 0.013 0.000 0.996 163 S CB 0.316 63.521 63.200 0.008 0.000 0.902 163 S HN 0.506 nan 8.310 nan 0.000 0.566 164 K N 1.117 121.584 120.400 0.112 0.000 2.507 164 K HA 0.424 4.743 4.320 -0.001 0.000 0.252 164 K C -2.158 174.646 176.600 0.341 0.000 0.943 164 K CA -0.466 55.882 56.287 0.102 0.000 0.808 164 K CB 0.758 33.161 32.500 -0.161 0.000 1.142 164 K HN 0.521 nan 8.250 nan 0.000 0.426 165 Y N 3.006 123.134 120.300 -0.287 0.000 2.425 165 Y HA 0.353 4.903 4.550 -0.001 0.000 0.344 165 Y C -2.298 173.399 175.900 -0.338 0.000 0.969 165 Y CA -3.123 54.656 58.100 -0.536 0.000 1.052 165 Y CB 1.604 39.604 38.460 -0.767 0.000 1.215 165 Y HN 0.476 nan 8.280 nan 0.000 0.451 166 P HA 0.159 nan 4.420 nan 0.000 0.271 166 P C -0.654 176.720 177.300 0.124 0.000 1.220 166 P CA -0.307 62.669 63.100 -0.206 0.000 0.768 166 P CB 0.725 32.181 31.700 -0.407 0.000 0.848 167 R N 2.464 123.117 120.500 0.255 0.000 4.154 167 R HA 0.211 4.550 4.340 -0.001 0.000 0.186 167 R C 0.084 176.385 176.300 0.001 0.000 1.750 167 R CA -0.625 55.601 56.100 0.211 0.000 1.431 167 R CB -0.904 29.503 30.300 0.179 0.000 1.383 167 R HN 0.291 nan 8.270 nan 0.000 0.788 168 V N 1.939 121.836 119.914 -0.027 0.000 2.901 168 V HA -0.170 3.950 4.120 -0.001 0.000 0.290 168 V C 1.041 176.973 176.094 -0.270 0.000 1.326 168 V CA 0.534 62.728 62.300 -0.176 0.000 1.395 168 V CB -0.114 31.513 31.823 -0.327 0.000 0.849 168 V HN 0.331 nan 8.190 nan 0.000 0.504 169 V N 6.702 126.438 119.914 -0.296 0.000 2.493 169 V HA 0.142 4.262 4.120 -0.001 0.000 0.292 169 V C 1.441 177.410 176.094 -0.208 0.000 1.016 169 V CA 0.724 62.806 62.300 -0.364 0.000 1.097 169 V CB 0.115 31.743 31.823 -0.326 0.000 0.947 169 V HN 1.218 nan 8.190 nan 0.000 0.479 170 A N 5.593 128.296 122.820 -0.195 0.000 2.573 170 A HA -0.305 4.014 4.320 -0.001 0.000 0.211 170 A C 1.825 179.437 177.584 0.046 0.000 1.231 170 A CA 2.521 54.520 52.037 -0.063 0.000 0.977 170 A CB -1.094 17.855 19.000 -0.085 0.000 0.761 170 A HN 1.041 nan 8.150 nan 0.000 0.549 171 D N -0.461 119.949 120.400 0.016 0.000 2.116 171 D HA -0.185 4.454 4.640 -0.001 0.000 0.193 171 D C 1.600 177.952 176.300 0.086 0.000 0.998 171 D CA 1.777 55.806 54.000 0.048 0.000 0.836 171 D CB -0.648 40.159 40.800 0.011 0.000 0.951 171 D HN 0.759 nan 8.370 nan 0.000 0.449 172 E N -0.745 119.489 120.200 0.056 0.000 2.110 172 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 172 E C 0.163 176.879 176.600 0.194 0.000 0.988 172 E CA 0.534 56.982 56.400 0.081 0.000 0.804 172 E CB -0.248 29.471 29.700 0.032 0.000 0.745 172 E HN 0.294 nan 8.360 nan 0.000 0.458 173 F N -0.025 119.919 119.950 -0.011 0.000 2.975 173 F HA -0.221 4.305 4.527 -0.001 0.000 0.319 173 F C -0.603 175.220 175.800 0.039 0.000 0.976 173 F CA 0.158 58.169 58.000 0.019 0.000 1.072 173 F CB -0.840 38.185 39.000 0.040 0.000 1.165 173 F HN -0.101 nan 8.300 nan 0.000 0.758 174 V N -0.794 119.079 119.914 -0.068 0.000 2.823 174 V HA 0.830 4.949 4.120 -0.001 0.000 0.312 174 V C -2.545 173.504 176.094 -0.074 0.000 1.072 174 V CA -2.574 59.705 62.300 -0.034 0.000 0.937 174 V CB 2.016 33.857 31.823 0.029 0.000 1.013 174 V HN -0.003 nan 8.190 nan 0.000 0.430 175 P HA 0.045 nan 4.420 nan 0.000 0.266 175 P C -0.020 177.271 177.300 -0.015 0.000 1.215 175 P CA 0.214 63.276 63.100 -0.063 0.000 0.763 175 P CB 0.273 31.932 31.700 -0.068 0.000 0.806 176 W N 7.143 128.291 121.300 -0.253 0.000 2.321 176 W HA -0.112 4.547 4.660 -0.001 0.000 0.306 176 W C -1.131 175.205 176.519 -0.305 0.000 1.217 176 W CA 1.340 58.535 57.345 -0.251 0.000 1.257 176 W CB -2.394 26.907 29.460 -0.266 0.000 1.145 176 W HN 0.491 nan 8.180 nan 0.000 0.509 177 P HA -0.137 nan 4.420 nan 0.000 0.219 177 P C 2.000 179.197 177.300 -0.172 0.000 1.146 177 P CA 2.460 65.305 63.100 -0.425 0.000 0.808 177 P CB -0.117 31.104 31.700 -0.799 0.000 0.779 178 S N -0.532 115.109 115.700 -0.098 0.000 2.382 178 S HA -0.110 4.359 4.470 -0.001 0.000 0.228 178 S C 1.518 176.112 174.600 -0.010 0.000 1.027 178 S CA 1.161 59.344 58.200 -0.028 0.000 0.991 178 S CB -0.575 62.624 63.200 -0.001 0.000 0.823 178 S HN 0.283 nan 8.310 nan 0.000 0.469 179 K N 0.348 120.756 120.400 0.014 0.000 2.551 179 K HA 0.123 4.442 4.320 -0.001 0.000 0.192 179 K C 1.139 177.729 176.600 -0.017 0.000 1.027 179 K CA 0.499 56.809 56.287 0.037 0.000 1.059 179 K CB 0.020 32.599 32.500 0.131 0.000 0.831 179 K HN 0.468 nan 8.250 nan 0.000 0.508 180 G N 2.024 110.780 108.800 -0.073 0.000 2.175 180 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.244 180 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.244 180 G C 0.440 175.216 174.900 -0.207 0.000 0.982 180 G CA 0.119 45.156 45.100 -0.106 0.000 0.641 180 G HN 0.224 nan 8.290 nan 0.000 0.527 181 K N 1.632 121.819 120.400 -0.355 0.000 3.100 181 K HA 0.425 4.745 4.320 -0.001 0.000 0.256 181 K C 1.661 177.917 176.600 -0.574 0.000 1.146 181 K CA 0.702 56.605 56.287 -0.639 0.000 1.233 181 K CB -0.692 30.953 32.500 -1.424 0.000 1.226 181 K HN 0.152 nan 8.250 nan 0.000 0.442 182 T N 0.358 114.721 114.554 -0.317 0.000 3.228 182 T HA -0.047 4.303 4.350 -0.001 0.000 0.261 182 T C -0.174 174.556 174.700 0.049 0.000 1.171 182 T CA 0.420 62.445 62.100 -0.125 0.000 1.056 182 T CB -0.447 68.475 68.868 0.090 0.000 0.938 182 T HN 0.433 nan 8.240 nan 0.000 0.539 183 D N 1.193 121.506 120.400 -0.145 0.000 2.384 183 D HA 0.160 4.799 4.640 -0.001 0.000 0.244 183 D C 0.550 176.854 176.300 0.006 0.000 1.251 183 D CA -0.372 53.586 54.000 -0.069 0.000 0.961 183 D CB 0.599 41.309 40.800 -0.148 0.000 1.116 183 D HN 0.009 nan 8.370 nan 0.000 0.484 184 K N 1.126 121.551 120.400 0.041 0.000 3.000 184 K HA 0.040 4.359 4.320 -0.001 0.000 0.265 184 K C -0.111 176.541 176.600 0.087 0.000 1.260 184 K CA 0.316 56.670 56.287 0.111 0.000 1.209 184 K CB 0.170 32.731 32.500 0.102 0.000 1.484 184 K HN 0.305 nan 8.250 nan 0.000 0.283 185 E N -1.202 118.989 120.200 -0.016 0.000 2.646 185 E HA 0.025 4.374 4.350 -0.001 0.000 0.207 185 E C 1.240 177.818 176.600 -0.037 0.000 0.922 185 E CA 0.167 56.546 56.400 -0.035 0.000 1.482 185 E CB 1.094 30.684 29.700 -0.183 0.000 1.509 185 E HN 0.449 nan 8.360 nan 0.000 0.831 186 G N 0.098 108.738 108.800 -0.267 0.000 3.126 186 G HA2 0.169 4.129 3.960 -0.001 0.000 0.224 186 G HA3 0.169 4.129 3.960 -0.001 0.000 0.224 186 G C -0.033 174.711 174.900 -0.261 0.000 1.142 186 G CA -0.244 44.725 45.100 -0.218 0.000 0.759 186 G HN -0.097 nan 8.290 nan 0.000 0.550 187 W N -0.154 121.213 121.300 0.112 0.000 2.655 187 W HA 0.703 5.362 4.660 -0.001 0.000 0.358 187 W C -0.378 176.367 176.519 0.376 0.000 1.100 187 W CA -1.293 56.120 57.345 0.114 0.000 1.195 187 W CB 1.069 30.422 29.460 -0.179 0.000 1.403 187 W HN 0.131 nan 8.180 nan 0.000 0.589 188 Y N -1.703 118.897 120.300 0.500 0.000 2.604 188 Y HA 0.575 5.124 4.550 -0.001 0.000 0.331 188 Y C -3.217 172.829 175.900 0.243 0.000 1.158 188 Y CA -3.409 54.911 58.100 0.366 0.000 1.056 188 Y CB 0.917 39.495 38.460 0.197 0.000 1.330 188 Y HN 0.076 nan 8.280 nan 0.000 0.457 189 P HA 0.272 nan 4.420 nan 0.000 0.287 189 P C -2.535 174.742 177.300 -0.038 0.000 1.294 189 P CA -1.709 61.349 63.100 -0.070 0.000 0.776 189 P CB 0.979 32.599 31.700 -0.132 0.000 0.889 190 P HA 0.109 nan 4.420 nan 0.000 0.225 190 P C 0.493 177.750 177.300 -0.072 0.000 1.768 190 P CA 0.558 63.538 63.100 -0.201 0.000 0.943 190 P CB -0.491 30.756 31.700 -0.755 0.000 1.936 191 G N 2.668 111.450 108.800 -0.030 0.000 2.828 191 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.463 191 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.463 191 G C 0.421 175.275 174.900 -0.077 0.000 1.394 191 G CA 0.081 45.121 45.100 -0.100 0.000 0.862 191 G HN 0.579 nan 8.290 nan 0.000 0.540 192 H N -1.297 117.779 119.070 0.009 0.000 2.535 192 H HA 0.307 4.862 4.556 -0.001 0.000 0.273 192 H C 2.415 177.733 175.328 -0.018 0.000 0.983 192 H CA 1.662 57.695 56.048 -0.025 0.000 1.238 192 H CB -0.475 29.273 29.762 -0.024 0.000 1.412 192 H HN 0.947 nan 8.280 nan 0.000 0.562 193 G N 0.465 109.418 108.800 0.255 0.000 2.598 193 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.215 193 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.215 193 G C 1.140 176.164 174.900 0.207 0.000 1.131 193 G CA 0.652 45.965 45.100 0.357 0.000 0.785 193 G HN 0.536 nan 8.290 nan 0.000 0.539 194 D N -0.134 120.314 120.400 0.080 0.000 2.378 194 D HA -0.086 4.553 4.640 -0.001 0.000 0.222 194 D C 2.244 178.537 176.300 -0.011 0.000 0.980 194 D CA 0.510 54.541 54.000 0.051 0.000 0.907 194 D CB 0.015 40.795 40.800 -0.033 0.000 0.899 194 D HN 0.057 nan 8.370 nan 0.000 0.527 195 V N -0.369 119.425 119.914 -0.201 0.000 2.469 195 V HA -0.238 3.882 4.120 -0.001 0.000 0.251 195 V C 1.474 177.370 176.094 -0.329 0.000 1.064 195 V CA 1.607 63.739 62.300 -0.280 0.000 1.066 195 V CB -0.559 30.989 31.823 -0.457 0.000 0.667 195 V HN 0.181 nan 8.190 nan 0.000 0.461 196 F N 1.341 121.391 119.950 0.167 0.000 2.053 196 F HA 0.070 4.597 4.527 -0.001 0.000 0.292 196 F C 0.325 176.185 175.800 0.099 0.000 1.125 196 F CA 1.515 59.602 58.000 0.146 0.000 1.193 196 F CB -2.534 36.584 39.000 0.196 0.000 0.996 196 F HN 0.234 nan 8.300 nan 0.000 0.470 197 P HA -0.090 nan 4.420 nan 0.000 0.219 197 P C 1.333 178.692 177.300 0.099 0.000 1.150 197 P CA 2.024 65.220 63.100 0.161 0.000 0.814 197 P CB -0.172 31.630 31.700 0.170 0.000 0.787 198 A N 0.404 123.290 122.820 0.109 0.000 1.873 198 A HA -0.149 4.171 4.320 -0.001 0.000 0.215 198 A C 2.216 179.742 177.584 -0.096 0.000 1.186 198 A CA 1.389 53.507 52.037 0.135 0.000 0.616 198 A CB -1.700 17.498 19.000 0.331 0.000 0.823 198 A HN 0.157 nan 8.150 nan 0.000 0.442 199 L N -0.932 120.160 121.223 -0.218 0.000 2.187 199 L HA -0.138 4.201 4.340 -0.001 0.000 0.213 199 L C 2.403 179.078 176.870 -0.326 0.000 1.100 199 L CA 2.489 56.990 54.840 -0.565 0.000 0.765 199 L CB -0.445 41.450 42.059 -0.272 0.000 0.904 199 L HN 0.578 nan 8.230 nan 0.000 0.437 200 M N -1.012 118.510 119.600 -0.130 0.000 2.115 200 M HA -0.093 4.387 4.480 -0.001 0.000 0.261 200 M C 1.748 177.999 176.300 -0.082 0.000 1.079 200 M CA 1.540 56.795 55.300 -0.075 0.000 1.143 200 M CB -0.315 32.288 32.600 0.006 0.000 1.332 200 M HN 0.163 nan 8.290 nan 0.000 0.421 201 N N 0.526 119.200 118.700 -0.043 0.000 2.430 201 N HA -0.112 4.627 4.740 -0.001 0.000 0.186 201 N C 1.695 177.174 175.510 -0.053 0.000 1.032 201 N CA 1.542 54.578 53.050 -0.023 0.000 0.893 201 N CB -0.527 37.975 38.487 0.025 0.000 0.957 201 N HN 0.630 nan 8.380 nan 0.000 0.442 202 S N -1.327 114.297 115.700 -0.126 0.000 2.446 202 S HA 0.182 4.651 4.470 -0.001 0.000 0.225 202 S C 1.590 176.092 174.600 -0.164 0.000 1.016 202 S CA 0.735 58.844 58.200 -0.151 0.000 0.943 202 S CB 0.100 63.079 63.200 -0.368 0.000 0.786 202 S HN 0.369 nan 8.310 nan 0.000 0.508 203 G N 1.248 109.935 108.800 -0.188 0.000 2.175 203 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.244 203 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.244 203 G C 0.908 175.646 174.900 -0.271 0.000 0.982 203 G CA 0.407 45.401 45.100 -0.177 0.000 0.641 203 G HN 0.410 nan 8.290 nan 0.000 0.527 204 K N -0.396 119.774 120.400 -0.383 0.000 2.202 204 K HA 0.316 4.635 4.320 -0.001 0.000 0.201 204 K C 2.383 178.595 176.600 -0.646 0.000 1.051 204 K CA 0.968 56.873 56.287 -0.637 0.000 0.977 204 K CB -0.521 31.593 32.500 -0.643 0.000 0.792 204 K HN 0.511 nan 8.250 nan 0.000 0.469 205 L N 2.544 123.593 121.223 -0.290 0.000 1.990 205 L HA -0.208 4.131 4.340 -0.001 0.000 0.213 205 L C 1.517 178.338 176.870 -0.083 0.000 1.072 205 L CA 2.078 56.878 54.840 -0.066 0.000 0.755 205 L CB -0.631 41.404 42.059 -0.039 0.000 0.889 205 L HN 0.093 nan 8.230 nan 0.000 0.432 206 D N -1.134 119.189 120.400 -0.128 0.000 2.144 206 D HA -0.149 4.491 4.640 -0.001 0.000 0.199 206 D C 2.043 178.267 176.300 -0.128 0.000 0.984 206 D CA 1.771 55.716 54.000 -0.093 0.000 0.834 206 D CB -0.103 40.647 40.800 -0.083 0.000 0.955 206 D HN 0.443 nan 8.370 nan 0.000 0.465 207 T N 0.566 114.963 114.554 -0.261 0.000 2.788 207 T HA -0.127 4.222 4.350 -0.001 0.000 0.268 207 T C 1.651 176.200 174.700 -0.252 0.000 1.044 207 T CA 0.739 62.652 62.100 -0.312 0.000 1.139 207 T CB -0.219 68.346 68.868 -0.506 0.000 0.867 207 T HN 0.073 nan 8.240 nan 0.000 0.454 208 F N 0.839 120.736 119.950 -0.089 0.000 2.234 208 F HA 0.244 4.771 4.527 -0.001 0.000 0.296 208 F C 2.045 177.824 175.800 -0.035 0.000 1.089 208 F CA -0.148 57.809 58.000 -0.072 0.000 1.343 208 F CB -0.946 37.998 39.000 -0.093 0.000 1.040 208 F HN 0.092 nan 8.300 nan 0.000 0.498 209 L N -0.989 120.311 121.223 0.128 0.000 2.017 209 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 209 L C 2.456 179.359 176.870 0.054 0.000 1.073 209 L CA 1.437 56.321 54.840 0.073 0.000 0.745 209 L CB -0.846 41.234 42.059 0.036 0.000 0.894 209 L HN 0.025 nan 8.230 nan 0.000 0.432 210 S N -1.106 114.611 115.700 0.029 0.000 2.402 210 S HA -0.174 4.295 4.470 -0.001 0.000 0.229 210 S C 1.608 176.236 174.600 0.047 0.000 1.021 210 S CA 0.868 59.082 58.200 0.023 0.000 0.974 210 S CB -0.132 63.066 63.200 -0.003 0.000 0.800 210 S HN 0.409 nan 8.310 nan 0.000 0.484 211 Q N 0.262 120.108 119.800 0.076 0.000 2.291 211 Q HA 0.197 4.536 4.340 -0.001 0.000 0.211 211 Q C 1.087 177.157 176.000 0.116 0.000 0.925 211 Q CA 0.085 55.956 55.803 0.113 0.000 0.949 211 Q CB -0.276 28.573 28.738 0.185 0.000 1.015 211 Q HN 0.608 nan 8.270 nan 0.000 0.477 212 G N 1.170 110.024 108.800 0.089 0.000 2.212 212 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.267 212 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.267 212 G C 0.022 174.973 174.900 0.085 0.000 1.002 212 G CA 0.276 45.422 45.100 0.077 0.000 0.729 212 G HN 0.140 nan 8.290 nan 0.000 0.517 213 K N 0.036 120.499 120.400 0.105 0.000 2.202 213 K HA 0.392 4.711 4.320 -0.001 0.000 0.264 213 K C 1.170 177.810 176.600 0.067 0.000 1.010 213 K CA -0.029 56.307 56.287 0.081 0.000 0.940 213 K CB 0.979 33.511 32.500 0.054 0.000 0.983 213 K HN 0.520 nan 8.250 nan 0.000 0.475 214 E N 0.311 120.558 120.200 0.079 0.000 2.354 214 E HA 0.067 4.417 4.350 -0.001 0.000 0.203 214 E C -0.308 176.208 176.600 -0.139 0.000 0.841 214 E CA 0.304 56.727 56.400 0.038 0.000 1.046 214 E CB 0.437 30.253 29.700 0.193 0.000 1.040 214 E HN 0.386 nan 8.360 nan 0.000 0.504 215 Y N -0.046 120.299 120.300 0.075 0.000 2.499 215 Y HA 0.445 4.995 4.550 -0.001 0.000 0.347 215 Y C -0.693 175.235 175.900 0.046 0.000 0.987 215 Y CA -1.037 57.125 58.100 0.104 0.000 1.044 215 Y CB 2.228 40.806 38.460 0.196 0.000 1.245 215 Y HN -0.231 nan 8.280 nan 0.000 0.461 216 V N 4.840 124.842 119.914 0.147 0.000 2.409 216 V HA 0.470 4.589 4.120 -0.001 0.000 0.291 216 V C -1.542 174.550 176.094 -0.003 0.000 1.020 216 V CA -0.759 61.540 62.300 -0.003 0.000 0.848 216 V CB 0.886 32.673 31.823 -0.060 0.000 0.990 216 V HN 0.575 nan 8.190 nan 0.000 0.430 217 F N 8.083 127.803 119.950 -0.383 0.000 2.371 217 F HA 0.648 5.175 4.527 -0.001 0.000 0.363 217 F C -0.512 174.963 175.800 -0.541 0.000 1.122 217 F CA -0.779 56.718 58.000 -0.838 0.000 1.129 217 F CB 1.170 39.171 39.000 -1.664 0.000 1.173 217 F HN 0.281 nan 8.300 nan 0.000 0.489 218 V N 6.957 126.476 119.914 -0.658 0.000 2.333 218 V HA 0.789 4.908 4.120 -0.001 0.000 0.274 218 V C 0.086 175.764 176.094 -0.693 0.000 1.028 218 V CA -0.208 61.733 62.300 -0.597 0.000 0.851 218 V CB 0.315 31.959 31.823 -0.299 0.000 1.000 218 V HN 1.042 nan 8.190 nan 0.000 0.456 219 A N 4.271 126.612 122.820 -0.799 0.000 2.515 219 A HA 0.628 4.948 4.320 -0.001 0.000 0.296 219 A C -0.406 176.969 177.584 -0.349 0.000 1.094 219 A CA -0.950 50.770 52.037 -0.528 0.000 0.718 219 A CB 1.098 19.725 19.000 -0.621 0.000 1.307 219 A HN 0.780 nan 8.150 nan 0.000 0.408 220 N N 1.097 119.663 118.700 -0.223 0.000 2.468 220 N HA 0.137 4.877 4.740 -0.001 0.000 0.265 220 N C 1.278 176.667 175.510 -0.202 0.000 1.199 220 N CA 0.391 53.322 53.050 -0.199 0.000 0.928 220 N CB 0.858 39.254 38.487 -0.152 0.000 1.059 220 N HN 0.726 nan 8.380 nan 0.000 0.467 221 S N 1.233 116.805 115.700 -0.213 0.000 2.469 221 S HA -0.169 4.300 4.470 -0.001 0.000 0.238 221 S C 0.984 175.449 174.600 -0.224 0.000 0.998 221 S CA 0.951 59.045 58.200 -0.176 0.000 0.957 221 S CB -0.069 63.039 63.200 -0.154 0.000 0.764 221 S HN 0.709 nan 8.310 nan 0.000 0.514 222 D N 0.625 120.784 120.400 -0.402 0.000 2.349 222 D HA 0.015 4.654 4.640 -0.001 0.000 0.215 222 D C 0.271 176.402 176.300 -0.283 0.000 1.016 222 D CA -0.127 53.422 54.000 -0.752 0.000 0.870 222 D CB -0.567 39.744 40.800 -0.815 0.000 0.917 222 D HN 0.393 nan 8.370 nan 0.000 0.524 223 N N 1.458 120.069 118.700 -0.147 0.000 2.437 223 N HA 0.071 4.811 4.740 -0.001 0.000 0.243 223 N C 0.782 176.300 175.510 0.013 0.000 1.041 223 N CA -0.296 52.702 53.050 -0.085 0.000 0.940 223 N CB 0.792 39.234 38.487 -0.076 0.000 1.133 223 N HN 0.033 nan 8.380 nan 0.000 0.506 224 L N 1.995 123.243 121.223 0.042 0.000 2.622 224 L HA 0.147 4.487 4.340 -0.001 0.000 0.233 224 L C 1.790 178.691 176.870 0.051 0.000 1.156 224 L CA 0.578 55.456 54.840 0.063 0.000 0.866 224 L CB 0.008 42.065 42.059 -0.003 0.000 0.980 224 L HN 0.601 nan 8.230 nan 0.000 0.448 225 G N -0.586 108.235 108.800 0.035 0.000 3.126 225 G HA2 0.230 4.190 3.960 -0.001 0.000 0.224 225 G HA3 0.230 4.190 3.960 -0.001 0.000 0.224 225 G C 0.799 175.770 174.900 0.118 0.000 1.142 225 G CA 0.337 45.474 45.100 0.062 0.000 0.759 225 G HN 0.292 nan 8.290 nan 0.000 0.550 226 A N 1.605 124.522 122.820 0.162 0.000 3.056 226 A HA 0.587 4.906 4.320 -0.001 0.000 0.274 226 A C 0.438 178.244 177.584 0.370 0.000 1.661 226 A CA -0.485 51.734 52.037 0.304 0.000 1.363 226 A CB -1.004 18.183 19.000 0.313 0.000 1.139 226 A HN 0.557 nan 8.150 nan 0.000 0.598 227 I N -1.298 119.429 120.570 0.263 0.000 2.707 227 I HA 0.626 4.795 4.170 -0.001 0.000 0.309 227 I C -0.011 176.205 176.117 0.165 0.000 1.001 227 I CA -1.123 60.346 61.300 0.282 0.000 1.129 227 I CB 1.490 39.693 38.000 0.340 0.000 1.308 227 I HN -0.031 nan 8.210 nan 0.000 0.466 228 V N 2.950 122.967 119.914 0.172 0.000 2.814 228 V HA -0.068 4.051 4.120 -0.001 0.000 0.307 228 V C 0.176 176.357 176.094 0.145 0.000 1.089 228 V CA 0.760 63.129 62.300 0.116 0.000 1.212 228 V CB 0.113 32.040 31.823 0.174 0.000 0.912 228 V HN 0.807 nan 8.190 nan 0.000 0.497 229 D N 3.940 124.442 120.400 0.170 0.000 2.505 229 D HA 0.286 4.925 4.640 -0.001 0.000 0.250 229 D C 0.684 176.941 176.300 -0.071 0.000 1.164 229 D CA -0.495 53.523 54.000 0.031 0.000 0.870 229 D CB 1.649 42.437 40.800 -0.020 0.000 1.160 229 D HN 0.365 nan 8.370 nan 0.000 0.549 230 L N 2.117 123.314 121.223 -0.044 0.000 2.093 230 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 230 L C 2.236 179.019 176.870 -0.146 0.000 1.085 230 L CA 0.946 55.727 54.840 -0.099 0.000 0.755 230 L CB -0.504 41.499 42.059 -0.093 0.000 0.904 230 L HN 0.402 nan 8.230 nan 0.000 0.435 231 T N 0.825 115.304 114.554 -0.125 0.000 2.652 231 T HA -0.185 4.165 4.350 -0.001 0.000 0.267 231 T C 1.939 176.523 174.700 -0.194 0.000 1.039 231 T CA 1.656 63.656 62.100 -0.166 0.000 1.153 231 T CB -0.306 68.412 68.868 -0.250 0.000 0.863 231 T HN 0.205 nan 8.240 nan 0.000 0.428 232 I N 0.842 121.271 120.570 -0.235 0.000 2.118 232 I HA -0.175 3.994 4.170 -0.001 0.000 0.241 232 I C 2.423 178.236 176.117 -0.506 0.000 1.070 232 I CA 1.014 62.075 61.300 -0.399 0.000 1.327 232 I CB -0.606 36.999 38.000 -0.657 0.000 1.034 232 I HN 0.150 nan 8.210 nan 0.000 0.405 233 L N 1.443 122.314 121.223 -0.587 0.000 2.042 233 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 233 L C 2.511 179.196 176.870 -0.308 0.000 1.076 233 L CA 1.962 56.512 54.840 -0.484 0.000 0.749 233 L CB -0.863 41.035 42.059 -0.270 0.000 0.893 233 L HN 0.169 nan 8.230 nan 0.000 0.432 234 K N -1.645 118.623 120.400 -0.220 0.000 2.063 234 K HA -0.308 4.012 4.320 -0.001 0.000 0.208 234 K C 2.277 178.777 176.600 -0.167 0.000 1.048 234 K CA 1.886 58.074 56.287 -0.164 0.000 0.928 234 K CB -0.350 32.070 32.500 -0.134 0.000 0.713 234 K HN 0.601 nan 8.250 nan 0.000 0.442 235 H N 0.163 119.088 119.070 -0.241 0.000 2.387 235 H HA -0.044 4.511 4.556 -0.001 0.000 0.299 235 H C 1.756 176.960 175.328 -0.207 0.000 1.090 235 H CA 2.043 57.967 56.048 -0.206 0.000 1.332 235 H CB 0.071 29.708 29.762 -0.208 0.000 1.386 235 H HN 0.169 nan 8.280 nan 0.000 0.516 236 L N -0.435 120.666 121.223 -0.203 0.000 2.179 236 L HA -0.041 4.298 4.340 -0.001 0.000 0.208 236 L C 2.261 178.981 176.870 -0.250 0.000 1.096 236 L CA 0.620 55.292 54.840 -0.280 0.000 0.779 236 L CB -0.210 41.453 42.059 -0.659 0.000 0.922 236 L HN 0.314 nan 8.230 nan 0.000 0.443 237 I N -0.204 120.216 120.570 -0.250 0.000 2.252 237 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 237 I C 2.593 178.667 176.117 -0.071 0.000 1.102 237 I CA 1.377 62.616 61.300 -0.101 0.000 1.385 237 I CB -0.262 37.686 38.000 -0.087 0.000 1.064 237 I HN 0.358 nan 8.210 nan 0.000 0.414 238 Q N 0.379 120.096 119.800 -0.138 0.000 2.123 238 Q HA -0.089 4.251 4.340 -0.001 0.000 0.199 238 Q C 1.486 177.409 176.000 -0.129 0.000 0.966 238 Q CA 1.040 56.761 55.803 -0.136 0.000 0.845 238 Q CB -0.025 28.597 28.738 -0.194 0.000 0.907 238 Q HN 0.522 nan 8.270 nan 0.000 0.439 239 N N 0.578 119.173 118.700 -0.175 0.000 2.280 239 N HA -0.001 4.739 4.740 -0.001 0.000 0.192 239 N C -0.234 175.277 175.510 0.002 0.000 1.109 239 N CA 0.118 53.097 53.050 -0.119 0.000 0.855 239 N CB 0.458 38.813 38.487 -0.220 0.000 0.974 239 N HN 0.155 nan 8.380 nan 0.000 0.482 240 K N 1.417 121.851 120.400 0.056 0.000 3.071 240 K HA -0.187 4.133 4.320 -0.001 0.000 0.262 240 K C -1.076 175.647 176.600 0.204 0.000 0.977 240 K CA 0.200 56.584 56.287 0.163 0.000 0.721 240 K CB -1.677 30.892 32.500 0.115 0.000 1.293 240 K HN 0.336 nan 8.250 nan 0.000 0.475 241 N N 0.790 119.616 118.700 0.209 0.000 2.492 241 N HA -0.017 4.723 4.740 -0.001 0.000 0.260 241 N C 0.555 176.271 175.510 0.343 0.000 1.215 241 N CA 0.116 53.306 53.050 0.235 0.000 0.923 241 N CB 0.537 39.144 38.487 0.200 0.000 1.092 241 N HN 0.238 nan 8.380 nan 0.000 0.448 242 E N 0.564 120.962 120.200 0.330 0.000 2.479 242 E HA 0.043 4.393 4.350 -0.001 0.000 0.193 242 E C -0.940 175.877 176.600 0.362 0.000 1.049 242 E CA 0.214 56.851 56.400 0.395 0.000 0.870 242 E CB 0.291 30.290 29.700 0.498 0.000 0.944 242 E HN 0.521 nan 8.360 nan 0.000 0.492 243 Y N 0.039 120.426 120.300 0.145 0.000 2.393 243 Y HA 0.139 4.688 4.550 -0.001 0.000 0.320 243 Y C -1.565 174.371 175.900 0.061 0.000 1.241 243 Y CA -1.479 56.617 58.100 -0.007 0.000 1.122 243 Y CB 0.913 39.218 38.460 -0.259 0.000 1.322 243 Y HN 0.097 nan 8.280 nan 0.000 0.441 244 C N 5.171 124.616 119.300 0.241 0.000 2.364 244 C HA 0.810 5.269 4.460 -0.001 0.000 0.324 244 C C -0.639 174.510 174.990 0.266 0.000 1.234 244 C CA -0.959 58.172 59.018 0.188 0.000 1.417 244 C CB 0.560 28.287 27.740 -0.023 0.000 2.101 244 C HN 0.963 nan 8.230 nan 0.000 0.466 245 M N 3.343 123.099 119.600 0.260 0.000 2.167 245 M HA 0.450 4.930 4.480 -0.001 0.000 0.333 245 M C -0.377 175.992 176.300 0.116 0.000 1.030 245 M CA 0.085 55.535 55.300 0.251 0.000 0.963 245 M CB 1.051 33.795 32.600 0.241 0.000 1.589 245 M HN 0.870 nan 8.290 nan 0.000 0.431 246 E N 3.902 124.173 120.200 0.119 0.000 2.290 246 E HA 0.373 4.722 4.350 -0.001 0.000 0.277 246 E C -0.647 175.927 176.600 -0.043 0.000 1.035 246 E CA -0.447 55.965 56.400 0.020 0.000 0.873 246 E CB 1.247 30.979 29.700 0.052 0.000 1.029 246 E HN 0.595 nan 8.360 nan 0.000 0.419 247 V N 0.156 119.996 119.914 -0.123 0.000 2.960 247 V HA 0.760 4.879 4.120 -0.001 0.000 0.315 247 V C -0.231 175.650 176.094 -0.354 0.000 1.087 247 V CA -0.683 61.473 62.300 -0.239 0.000 0.982 247 V CB 2.061 33.799 31.823 -0.142 0.000 1.039 247 V HN 0.593 nan 8.190 nan 0.000 0.437 248 T N 2.254 116.427 114.554 -0.636 0.000 2.906 248 T HA 0.662 5.011 4.350 -0.001 0.000 0.295 248 T C -3.064 171.368 174.700 -0.446 0.000 1.061 248 T CA -1.815 59.958 62.100 -0.545 0.000 1.000 248 T CB 2.143 70.626 68.868 -0.640 0.000 1.103 248 T HN 0.758 nan 8.240 nan 0.000 0.486 249 P HA 0.110 nan 4.420 nan 0.000 0.262 249 P C -0.683 176.663 177.300 0.077 0.000 1.182 249 P CA 0.073 63.143 63.100 -0.050 0.000 0.761 249 P CB 0.203 31.886 31.700 -0.028 0.000 0.795 250 K N 2.057 122.539 120.400 0.137 0.000 2.451 250 K HA 0.207 4.526 4.320 -0.001 0.000 0.280 250 K C 0.852 177.510 176.600 0.097 0.000 1.020 250 K CA 0.271 56.668 56.287 0.183 0.000 1.008 250 K CB 0.071 32.634 32.500 0.105 0.000 0.917 250 K HN 0.515 nan 8.250 nan 0.000 0.478 251 T N -0.894 113.710 114.554 0.083 0.000 2.940 251 T HA 0.294 4.643 4.350 -0.001 0.000 0.288 251 T C 1.356 176.066 174.700 0.017 0.000 1.045 251 T CA -1.004 61.126 62.100 0.050 0.000 1.018 251 T CB 0.726 69.634 68.868 0.067 0.000 1.151 251 T HN 0.452 nan 8.240 nan 0.000 0.529 252 L N 0.500 121.733 121.223 0.016 0.000 2.263 252 L HA -0.044 4.296 4.340 -0.001 0.000 0.216 252 L C 2.876 179.741 176.870 -0.008 0.000 1.111 252 L CA 1.489 56.332 54.840 0.006 0.000 0.773 252 L CB -0.741 41.325 42.059 0.013 0.000 0.906 252 L HN 0.938 nan 8.230 nan 0.000 0.439 253 A N -1.191 121.624 122.820 -0.009 0.000 2.208 253 A HA -0.076 4.243 4.320 -0.001 0.000 0.209 253 A C 1.092 178.618 177.584 -0.096 0.000 1.161 253 A CA 0.900 52.922 52.037 -0.024 0.000 0.782 253 A CB -0.080 18.926 19.000 0.011 0.000 0.816 253 A HN 0.386 nan 8.150 nan 0.000 0.477 254 D N -0.874 119.438 120.400 -0.145 0.000 2.563 254 D HA 0.162 4.801 4.640 -0.001 0.000 0.237 254 D C 1.228 177.389 176.300 -0.233 0.000 1.282 254 D CA -0.022 53.765 54.000 -0.355 0.000 0.816 254 D CB 0.493 40.912 40.800 -0.635 0.000 1.066 254 D HN 0.107 nan 8.370 nan 0.000 0.501 255 V N 1.271 121.123 119.914 -0.105 0.000 2.282 255 V HA -0.271 3.848 4.120 -0.001 0.000 0.249 255 V C 2.102 178.163 176.094 -0.055 0.000 1.057 255 V CA 1.762 64.027 62.300 -0.058 0.000 1.032 255 V CB -0.324 31.492 31.823 -0.011 0.000 0.645 255 V HN 0.177 nan 8.190 nan 0.000 0.447 256 K N 0.387 120.785 120.400 -0.004 0.000 2.487 256 K HA 0.149 4.469 4.320 -0.001 0.000 0.192 256 K C 1.065 177.757 176.600 0.154 0.000 1.027 256 K CA 0.206 56.579 56.287 0.144 0.000 1.054 256 K CB -0.134 32.437 32.500 0.118 0.000 0.824 256 K HN 0.540 nan 8.250 nan 0.000 0.510 257 G N 1.077 109.844 108.800 -0.055 0.000 2.491 257 G HA2 0.181 4.141 3.960 -0.001 0.000 0.238 257 G HA3 0.181 4.141 3.960 -0.001 0.000 0.238 257 G C 0.218 175.209 174.900 0.152 0.000 1.277 257 G CA -0.449 44.617 45.100 -0.056 0.000 0.851 257 G HN 0.204 nan 8.290 nan 0.000 0.573 258 G N -0.240 108.695 108.800 0.224 0.000 2.432 258 G HA2 0.434 4.393 3.960 -0.001 0.000 0.239 258 G HA3 0.434 4.393 3.960 -0.001 0.000 0.239 258 G C 0.080 175.100 174.900 0.199 0.000 1.291 258 G CA 0.406 45.669 45.100 0.273 0.000 0.863 258 G HN 0.731 nan 8.290 nan 0.000 0.560 259 T N 0.761 115.404 114.554 0.149 0.000 2.907 259 T HA 0.616 4.965 4.350 -0.001 0.000 0.290 259 T C -0.449 174.301 174.700 0.083 0.000 1.066 259 T CA -0.678 61.473 62.100 0.086 0.000 1.012 259 T CB 0.918 69.790 68.868 0.005 0.000 1.184 259 T HN 0.305 nan 8.240 nan 0.000 0.522 260 L N 3.629 124.899 121.223 0.078 0.000 2.322 260 L HA 0.705 5.045 4.340 -0.001 0.000 0.281 260 L C -0.430 176.489 176.870 0.081 0.000 1.014 260 L CA -0.855 54.019 54.840 0.057 0.000 0.815 260 L CB 1.349 43.427 42.059 0.032 0.000 1.247 260 L HN 0.665 nan 8.230 nan 0.000 0.421 261 I N -0.606 120.005 120.570 0.068 0.000 3.343 261 I HA 0.644 4.813 4.170 -0.001 0.000 0.315 261 I C -0.406 175.745 176.117 0.057 0.000 1.153 261 I CA -0.700 60.651 61.300 0.085 0.000 0.952 261 I CB 2.154 40.231 38.000 0.129 0.000 1.287 261 I HN 0.355 nan 8.210 nan 0.000 0.472 262 S N 0.676 116.410 115.700 0.057 0.000 2.525 262 S HA 0.731 5.201 4.470 -0.001 0.000 0.290 262 S C -1.495 173.178 174.600 0.122 0.000 1.152 262 S CA -0.220 58.013 58.200 0.055 0.000 1.072 262 S CB 0.488 63.697 63.200 0.014 0.000 1.027 262 S HN 0.652 nan 8.310 nan 0.000 0.500 263 Y N 1.865 122.134 120.300 -0.052 0.000 2.482 263 Y HA 0.278 4.827 4.550 -0.001 0.000 0.334 263 Y C -0.031 175.840 175.900 -0.048 0.000 1.091 263 Y CA -0.585 57.482 58.100 -0.056 0.000 1.027 263 Y CB 1.207 39.630 38.460 -0.062 0.000 1.306 263 Y HN 0.894 nan 8.280 nan 0.000 0.446 264 E N 3.904 123.824 120.200 -0.467 0.000 2.216 264 E HA -0.301 4.048 4.350 -0.001 0.000 0.219 264 E C 0.955 177.498 176.600 -0.095 0.000 1.317 264 E CA 1.394 57.621 56.400 -0.288 0.000 0.716 264 E CB -1.242 28.333 29.700 -0.208 0.000 1.135 264 E HN 1.191 nan 8.360 nan 0.000 0.359 265 G N -0.193 108.562 108.800 -0.074 0.000 2.157 265 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.239 265 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.239 265 G C 0.052 174.947 174.900 -0.007 0.000 0.982 265 G CA 0.505 45.585 45.100 -0.033 0.000 0.650 265 G HN 0.236 nan 8.290 nan 0.000 0.527 266 K N -0.305 120.100 120.400 0.008 0.000 2.550 266 K HA 0.482 4.801 4.320 -0.001 0.000 0.252 266 K C -0.358 176.251 176.600 0.015 0.000 0.943 266 K CA -0.694 55.598 56.287 0.008 0.000 0.806 266 K CB 3.103 35.595 32.500 -0.013 0.000 1.289 266 K HN 0.534 nan 8.250 nan 0.000 0.435 267 V N 4.052 123.968 119.914 0.004 0.000 2.529 267 V HA 0.082 4.202 4.120 -0.001 0.000 0.292 267 V C -0.724 175.347 176.094 -0.039 0.000 1.028 267 V CA 0.896 63.196 62.300 -0.000 0.000 1.074 267 V CB 0.376 32.200 31.823 0.002 0.000 0.958 267 V HN 0.678 nan 8.190 nan 0.000 0.481 268 Q N 4.883 124.660 119.800 -0.038 0.000 2.544 268 Q HA 0.509 4.849 4.340 -0.001 0.000 0.291 268 Q C -1.262 174.702 176.000 -0.060 0.000 1.068 268 Q CA -1.178 54.570 55.803 -0.092 0.000 0.785 268 Q CB 2.472 31.140 28.738 -0.117 0.000 1.481 268 Q HN 0.731 nan 8.270 nan 0.000 0.430 269 L N 1.458 122.641 121.223 -0.066 0.000 2.417 269 L HA 0.401 4.741 4.340 -0.001 0.000 0.268 269 L C -1.301 175.562 176.870 -0.011 0.000 1.158 269 L CA -0.210 54.626 54.840 -0.005 0.000 0.819 269 L CB 0.752 42.825 42.059 0.024 0.000 1.112 269 L HN 0.563 nan 8.230 nan 0.000 0.458 270 L N 4.714 125.963 121.223 0.043 0.000 2.415 270 L HA 0.539 4.878 4.340 -0.001 0.000 0.268 270 L C -0.676 176.297 176.870 0.172 0.000 0.984 270 L CA -0.091 54.779 54.840 0.051 0.000 0.853 270 L CB 1.111 43.200 42.059 0.049 0.000 1.215 270 L HN 0.626 nan 8.230 nan 0.000 0.419 271 E N 3.339 123.556 120.200 0.029 0.000 2.250 271 E HA 0.220 4.570 4.350 -0.001 0.000 0.265 271 E C 0.898 177.217 176.600 -0.468 0.000 1.033 271 E CA -0.353 56.035 56.400 -0.020 0.000 0.888 271 E CB 2.134 31.824 29.700 -0.016 0.000 1.151 271 E HN 0.759 nan 8.360 nan 0.000 0.412 272 I N 1.088 121.236 120.570 -0.704 0.000 2.439 272 I HA -0.213 3.956 4.170 -0.001 0.000 0.251 272 I C 1.853 177.664 176.117 -0.509 0.000 1.139 272 I CA 1.207 61.836 61.300 -1.119 0.000 1.438 272 I CB 0.059 37.654 38.000 -0.675 0.000 1.085 272 I HN 0.564 nan 8.210 nan 0.000 0.427 273 A N -0.258 122.398 122.820 -0.273 0.000 2.070 273 A HA -0.241 4.078 4.320 -0.001 0.000 0.220 273 A C 2.003 179.507 177.584 -0.134 0.000 1.159 273 A CA 1.417 53.361 52.037 -0.155 0.000 0.656 273 A CB -0.414 18.538 19.000 -0.080 0.000 0.800 273 A HN 0.504 nan 8.150 nan 0.000 0.453 274 Q N -0.831 118.872 119.800 -0.160 0.000 2.403 274 Q HA 0.176 4.516 4.340 -0.001 0.000 0.203 274 Q C -0.204 175.746 176.000 -0.083 0.000 0.932 274 Q CA 0.262 56.002 55.803 -0.105 0.000 0.945 274 Q CB 0.237 28.913 28.738 -0.102 0.000 1.045 274 Q HN 0.378 nan 8.270 nan 0.000 0.511 275 V N 2.359 122.191 119.914 -0.136 0.000 2.383 275 V HA 0.299 4.418 4.120 -0.001 0.000 0.275 275 V C -2.137 173.922 176.094 -0.060 0.000 1.036 275 V CA -2.058 60.212 62.300 -0.049 0.000 0.889 275 V CB 1.081 32.831 31.823 -0.121 0.000 0.985 275 V HN 0.068 nan 8.190 nan 0.000 0.459 276 P HA 0.067 nan 4.420 nan 0.000 0.267 276 P C 0.623 177.870 177.300 -0.088 0.000 1.200 276 P CA -0.070 63.009 63.100 -0.035 0.000 0.772 276 P CB 0.555 32.256 31.700 0.002 0.000 0.855 277 D N 1.740 122.085 120.400 -0.091 0.000 2.203 277 D HA -0.212 4.427 4.640 -0.001 0.000 0.199 277 D C 1.452 177.656 176.300 -0.159 0.000 0.997 277 D CA 1.357 55.293 54.000 -0.107 0.000 0.863 277 D CB -0.168 40.581 40.800 -0.084 0.000 0.928 277 D HN 0.662 nan 8.370 nan 0.000 0.458 278 E N -0.465 119.612 120.200 -0.205 0.000 2.455 278 E HA -0.198 4.151 4.350 -0.001 0.000 0.202 278 E C 0.756 176.968 176.600 -0.646 0.000 1.045 278 E CA 1.108 57.287 56.400 -0.369 0.000 0.872 278 E CB -0.159 29.318 29.700 -0.373 0.000 0.792 278 E HN 0.426 nan 8.360 nan 0.000 0.542 279 H N -0.963 117.888 119.070 -0.364 0.000 3.297 279 H HA 0.180 4.736 4.556 -0.001 0.000 0.254 279 H C 1.270 176.318 175.328 -0.466 0.000 1.192 279 H CA -0.093 55.569 56.048 -0.643 0.000 1.058 279 H CB 0.934 29.855 29.762 -1.402 0.000 1.777 279 H HN 0.024 nan 8.280 nan 0.000 0.696 280 V N 1.146 120.973 119.914 -0.144 0.000 2.568 280 V HA -0.276 3.844 4.120 -0.001 0.000 0.253 280 V C 1.606 177.739 176.094 0.065 0.000 1.072 280 V CA 2.011 64.293 62.300 -0.030 0.000 1.084 280 V CB -0.287 31.511 31.823 -0.042 0.000 0.676 280 V HN 0.417 nan 8.190 nan 0.000 0.469 281 N N 0.151 118.855 118.700 0.007 0.000 2.188 281 N HA -0.138 4.602 4.740 -0.001 0.000 0.184 281 N C 1.799 177.382 175.510 0.121 0.000 1.018 281 N CA 1.210 54.291 53.050 0.051 0.000 0.858 281 N CB -0.228 38.265 38.487 0.011 0.000 0.989 281 N HN 0.549 nan 8.380 nan 0.000 0.426 282 E N -0.326 119.944 120.200 0.118 0.000 2.072 282 E HA -0.112 4.237 4.350 -0.001 0.000 0.190 282 E C 1.392 178.301 176.600 0.514 0.000 0.982 282 E CA 0.480 57.072 56.400 0.320 0.000 0.803 282 E CB -0.162 29.761 29.700 0.371 0.000 0.755 282 E HN 0.298 nan 8.360 nan 0.000 0.453 283 F N 2.187 122.267 119.950 0.217 0.000 2.095 283 F HA -0.184 4.343 4.527 -0.001 0.000 0.298 283 F C 1.778 177.642 175.800 0.107 0.000 1.104 283 F CA 1.548 59.595 58.000 0.077 0.000 1.232 283 F CB 0.109 39.102 39.000 -0.011 0.000 0.987 283 F HN -0.220 nan 8.300 nan 0.000 0.475 284 K N -0.083 120.439 120.400 0.204 0.000 2.555 284 K HA -0.025 4.294 4.320 -0.001 0.000 0.193 284 K C 0.685 177.333 176.600 0.079 0.000 1.032 284 K CA 0.410 56.755 56.287 0.096 0.000 1.004 284 K CB -0.231 32.348 32.500 0.131 0.000 0.804 284 K HN 0.096 nan 8.250 nan 0.000 0.496 285 S N 1.888 117.679 115.700 0.153 0.000 2.405 285 S HA 0.107 4.577 4.470 -0.001 0.000 0.291 285 S C 1.037 175.710 174.600 0.121 0.000 1.137 285 S CA -0.698 57.587 58.200 0.141 0.000 1.061 285 S CB -0.031 63.278 63.200 0.182 0.000 1.001 285 S HN 0.347 nan 8.310 nan 0.000 0.507 286 I N 2.709 123.315 120.570 0.061 0.000 3.444 286 I HA 0.057 4.226 4.170 -0.001 0.000 0.287 286 I C 1.674 177.804 176.117 0.022 0.000 1.302 286 I CA 0.795 62.120 61.300 0.042 0.000 1.368 286 I CB -0.345 37.672 38.000 0.028 0.000 1.048 286 I HN 0.757 nan 8.210 nan 0.000 0.487 287 E N 1.482 121.691 120.200 0.015 0.000 2.318 287 E HA -0.063 4.286 4.350 -0.001 0.000 0.193 287 E C 1.586 178.146 176.600 -0.067 0.000 0.998 287 E CA 0.093 56.484 56.400 -0.015 0.000 0.859 287 E CB 0.040 29.737 29.700 -0.005 0.000 0.812 287 E HN 0.386 nan 8.360 nan 0.000 0.492 288 K N 0.117 120.464 120.400 -0.090 0.000 2.214 288 K HA 0.161 4.480 4.320 -0.001 0.000 0.201 288 K C -0.184 176.062 176.600 -0.590 0.000 1.049 288 K CA 0.438 56.528 56.287 -0.327 0.000 0.978 288 K CB 0.400 32.714 32.500 -0.311 0.000 0.842 288 K HN 0.082 nan 8.250 nan 0.000 0.474 289 F N 1.514 121.430 119.950 -0.056 0.000 2.430 289 F HA 0.314 4.840 4.527 -0.001 0.000 0.362 289 F C 0.553 176.303 175.800 -0.084 0.000 1.103 289 F CA -0.592 57.350 58.000 -0.097 0.000 1.045 289 F CB 1.348 40.234 39.000 -0.191 0.000 1.276 289 F HN -0.277 nan 8.300 nan 0.000 0.444 290 K N 4.539 124.967 120.400 0.047 0.000 2.493 290 K HA 0.391 4.710 4.320 -0.001 0.000 0.207 290 K C -0.338 176.281 176.600 0.033 0.000 1.033 290 K CA 0.122 56.426 56.287 0.027 0.000 1.161 290 K CB 0.430 32.923 32.500 -0.011 0.000 0.873 290 K HN 0.626 nan 8.250 nan 0.000 0.491 291 I N -2.233 118.371 120.570 0.058 0.000 2.827 291 I HA 0.603 4.772 4.170 -0.001 0.000 0.298 291 I C -1.241 174.934 176.117 0.098 0.000 1.235 291 I CA -1.517 59.797 61.300 0.023 0.000 1.021 291 I CB 1.741 39.726 38.000 -0.024 0.000 1.259 291 I HN -0.108 nan 8.210 nan 0.000 0.427 292 F N 2.052 121.950 119.950 -0.086 0.000 2.599 292 F HA 0.600 5.126 4.527 -0.001 0.000 0.311 292 F C -0.698 175.056 175.800 -0.077 0.000 1.076 292 F CA -1.101 56.849 58.000 -0.083 0.000 0.937 292 F CB 1.151 40.083 39.000 -0.114 0.000 1.282 292 F HN 0.632 nan 8.300 nan 0.000 0.460 293 N N 1.452 120.256 118.700 0.173 0.000 2.440 293 N HA 0.076 4.816 4.740 -0.001 0.000 0.265 293 N C 0.866 176.456 175.510 0.132 0.000 1.239 293 N CA 0.751 53.868 53.050 0.112 0.000 0.909 293 N CB 1.005 39.602 38.487 0.183 0.000 1.066 293 N HN 0.839 nan 8.380 nan 0.000 0.474 294 T N 0.348 114.895 114.554 -0.012 0.000 3.148 294 T HA 0.074 4.424 4.350 -0.001 0.000 0.253 294 T C 0.529 175.386 174.700 0.262 0.000 1.134 294 T CA -0.087 62.082 62.100 0.114 0.000 1.051 294 T CB -0.276 68.644 68.868 0.087 0.000 0.959 294 T HN 0.679 nan 8.240 nan 0.000 0.525 295 N N 0.635 119.443 118.700 0.181 0.000 2.936 295 N HA -0.127 4.612 4.740 -0.001 0.000 0.236 295 N C -1.026 174.527 175.510 0.072 0.000 0.930 295 N CA 0.767 53.874 53.050 0.095 0.000 0.966 295 N CB -1.480 37.051 38.487 0.074 0.000 1.090 295 N HN 0.483 nan 8.380 nan 0.000 0.592 296 N N 0.966 119.765 118.700 0.166 0.000 2.518 296 N HA 0.630 5.370 4.740 -0.001 0.000 0.283 296 N C -0.033 175.656 175.510 0.298 0.000 1.119 296 N CA 0.251 53.456 53.050 0.258 0.000 0.983 296 N CB 1.072 39.795 38.487 0.394 0.000 1.139 296 N HN 0.214 nan 8.380 nan 0.000 0.465 297 L N 0.797 122.207 121.223 0.310 0.000 2.592 297 L HA 0.385 4.724 4.340 -0.001 0.000 0.258 297 L C -1.660 175.365 176.870 0.260 0.000 0.926 297 L CA -0.751 54.262 54.840 0.289 0.000 0.885 297 L CB 1.696 43.831 42.059 0.128 0.000 1.380 297 L HN 0.430 nan 8.230 nan 0.000 0.415 298 W N 3.230 124.503 121.300 -0.045 0.000 2.393 298 W HA 0.679 5.338 4.660 -0.001 0.000 0.315 298 W C -0.841 175.610 176.519 -0.113 0.000 1.009 298 W CA -0.881 56.481 57.345 0.029 0.000 1.313 298 W CB 1.514 31.019 29.460 0.075 0.000 1.269 298 W HN -0.003 nan 8.180 nan 0.000 0.420 299 V N 2.890 122.815 119.914 0.019 0.000 2.483 299 V HA 0.280 4.400 4.120 -0.001 0.000 0.295 299 V C 0.522 176.612 176.094 -0.007 0.000 1.035 299 V CA -1.305 60.907 62.300 -0.146 0.000 0.896 299 V CB 1.462 33.131 31.823 -0.257 0.000 0.986 299 V HN 0.496 nan 8.190 nan 0.000 0.447 300 N N 2.975 121.653 118.700 -0.037 0.000 2.374 300 N HA 0.023 4.763 4.740 -0.001 0.000 0.269 300 N C 0.859 176.349 175.510 -0.032 0.000 1.310 300 N CA 0.321 53.254 53.050 -0.195 0.000 0.877 300 N CB 0.805 39.316 38.487 0.040 0.000 1.096 300 N HN 0.673 nan 8.380 nan 0.000 0.484 301 L N 4.531 125.681 121.223 -0.122 0.000 2.056 301 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 301 L C 2.336 179.234 176.870 0.046 0.000 1.078 301 L CA 1.246 56.092 54.840 0.010 0.000 0.749 301 L CB -0.205 41.854 42.059 0.000 0.000 0.901 301 L HN 0.550 nan 8.230 nan 0.000 0.433 302 K N -0.068 120.336 120.400 0.007 0.000 2.103 302 K HA -0.163 4.157 4.320 -0.001 0.000 0.207 302 K C 2.209 178.843 176.600 0.057 0.000 1.048 302 K CA 1.374 57.677 56.287 0.027 0.000 0.930 302 K CB -0.252 32.254 32.500 0.009 0.000 0.716 302 K HN 0.314 nan 8.250 nan 0.000 0.444 303 A N 1.472 124.353 122.820 0.102 0.000 1.898 303 A HA -0.115 4.205 4.320 -0.001 0.000 0.216 303 A C 2.081 179.749 177.584 0.140 0.000 1.181 303 A CA 1.047 53.163 52.037 0.132 0.000 0.620 303 A CB -0.518 18.648 19.000 0.278 0.000 0.819 303 A HN 0.147 nan 8.150 nan 0.000 0.442 304 I N -0.185 120.550 120.570 0.274 0.000 2.068 304 I HA -0.360 3.809 4.170 -0.001 0.000 0.238 304 I C 2.581 178.789 176.117 0.153 0.000 1.046 304 I CA 2.223 63.702 61.300 0.297 0.000 1.306 304 I CB -0.367 37.867 38.000 0.390 0.000 1.023 304 I HN 0.390 nan 8.210 nan 0.000 0.399 305 K N 1.382 121.850 120.400 0.113 0.000 2.103 305 K HA -0.263 4.057 4.320 -0.001 0.000 0.207 305 K C 2.257 178.872 176.600 0.025 0.000 1.048 305 K CA 1.755 58.079 56.287 0.062 0.000 0.930 305 K CB -0.104 32.421 32.500 0.041 0.000 0.716 305 K HN 0.179 nan 8.250 nan 0.000 0.444 306 K N 0.551 120.957 120.400 0.011 0.000 2.155 306 K HA -0.080 4.239 4.320 -0.001 0.000 0.203 306 K C 1.979 178.549 176.600 -0.050 0.000 1.052 306 K CA 0.918 57.195 56.287 -0.017 0.000 0.948 306 K CB 0.077 32.567 32.500 -0.018 0.000 0.728 306 K HN 0.196 nan 8.250 nan 0.000 0.448 307 L N 0.213 121.387 121.223 -0.082 0.000 2.209 307 L HA -0.052 4.287 4.340 -0.001 0.000 0.207 307 L C 2.164 178.968 176.870 -0.109 0.000 1.094 307 L CA 0.214 54.962 54.840 -0.153 0.000 0.790 307 L CB 0.081 41.952 42.059 -0.315 0.000 0.932 307 L HN -0.023 nan 8.230 nan 0.000 0.447 308 V N -0.468 119.428 119.914 -0.031 0.000 2.446 308 V HA -0.147 3.972 4.120 -0.001 0.000 0.244 308 V C 2.238 178.336 176.094 0.006 0.000 1.039 308 V CA 1.334 63.643 62.300 0.015 0.000 1.045 308 V CB -0.176 31.708 31.823 0.101 0.000 0.681 308 V HN 0.371 nan 8.190 nan 0.000 0.459 309 E N 0.425 120.628 120.200 0.004 0.000 2.150 309 E HA -0.083 4.266 4.350 -0.001 0.000 0.193 309 E C 1.883 178.475 176.600 -0.013 0.000 0.985 309 E CA 1.155 57.555 56.400 0.000 0.000 0.814 309 E CB -0.153 29.547 29.700 0.001 0.000 0.752 309 E HN 0.544 nan 8.360 nan 0.000 0.466 310 A N 1.307 124.110 122.820 -0.029 0.000 2.327 310 A HA 0.008 4.327 4.320 -0.001 0.000 0.228 310 A C 0.223 177.777 177.584 -0.050 0.000 1.275 310 A CA 0.324 52.340 52.037 -0.036 0.000 0.875 310 A CB -0.159 18.817 19.000 -0.041 0.000 0.925 310 A HN 0.264 nan 8.150 nan 0.000 0.493 311 D N -1.910 118.460 120.400 -0.050 0.000 2.697 311 D HA -0.221 4.418 4.640 -0.001 0.000 0.235 311 D C 0.803 177.033 176.300 -0.117 0.000 1.167 311 D CA 0.939 54.900 54.000 -0.065 0.000 0.656 311 D CB -1.037 39.739 40.800 -0.040 0.000 1.025 311 D HN 0.500 nan 8.370 nan 0.000 0.419 312 A N 0.186 122.906 122.820 -0.167 0.000 2.195 312 A HA 0.270 4.590 4.320 -0.001 0.000 0.210 312 A C 1.099 178.372 177.584 -0.518 0.000 1.165 312 A CA -0.100 51.793 52.037 -0.239 0.000 0.806 312 A CB 0.306 19.188 19.000 -0.197 0.000 0.847 312 A HN 0.399 nan 8.150 nan 0.000 0.482 313 L N 0.684 121.587 121.223 -0.534 0.000 2.313 313 L HA 0.245 4.585 4.340 -0.001 0.000 0.282 313 L C -0.060 176.386 176.870 -0.706 0.000 1.092 313 L CA 0.118 54.434 54.840 -0.872 0.000 0.831 313 L CB 0.687 42.530 42.059 -0.361 0.000 1.159 313 L HN 0.187 nan 8.230 nan 0.000 0.442 314 K N 4.256 124.036 120.400 -1.034 0.000 3.309 314 K HA 0.331 4.650 4.320 -0.001 0.000 0.187 314 K C -0.741 176.028 176.600 0.281 0.000 1.085 314 K CA -0.522 55.666 56.287 -0.166 0.000 0.867 314 K CB 0.909 33.397 32.500 -0.020 0.000 0.846 314 K HN 0.474 nan 8.250 nan 0.000 0.522 315 M N 1.390 121.165 119.600 0.292 0.000 2.250 315 M HA 0.027 4.507 4.480 -0.001 0.000 0.325 315 M C 0.322 176.767 176.300 0.241 0.000 1.084 315 M CA 0.238 55.768 55.300 0.383 0.000 1.161 315 M CB 0.196 33.002 32.600 0.343 0.000 1.481 315 M HN 0.116 nan 8.290 nan 0.000 0.449 316 E N 1.683 122.000 120.200 0.195 0.000 2.481 316 E HA 0.041 4.390 4.350 -0.001 0.000 0.263 316 E C -0.689 175.998 176.600 0.145 0.000 0.992 316 E CA 0.354 56.839 56.400 0.141 0.000 0.938 316 E CB 0.136 29.892 29.700 0.092 0.000 0.933 316 E HN 0.285 nan 8.360 nan 0.000 0.453 317 I N 3.769 124.433 120.570 0.157 0.000 2.395 317 I HA 0.136 4.305 4.170 -0.001 0.000 0.289 317 I C 0.359 176.556 176.117 0.132 0.000 1.023 317 I CA -0.123 61.279 61.300 0.170 0.000 1.350 317 I CB 0.195 38.360 38.000 0.276 0.000 1.409 317 I HN 0.435 nan 8.210 nan 0.000 0.507 318 I N 8.505 129.128 120.570 0.089 0.000 2.347 318 I HA 0.197 4.366 4.170 -0.001 0.000 0.283 318 I C -2.047 174.082 176.117 0.020 0.000 1.058 318 I CA -1.582 59.749 61.300 0.052 0.000 1.202 318 I CB 1.268 39.283 38.000 0.025 0.000 1.386 318 I HN 0.284 nan 8.210 nan 0.000 0.475 319 P HA 0.065 nan 4.420 nan 0.000 0.260 319 P C -0.678 176.599 177.300 -0.039 0.000 1.651 319 P CA -0.283 62.800 63.100 -0.028 0.000 1.139 319 P CB 0.204 31.943 31.700 0.065 0.000 1.756 320 N N 4.849 123.499 118.700 -0.083 0.000 2.415 320 N HA 0.218 4.957 4.740 -0.001 0.000 0.250 320 N C -2.417 173.019 175.510 -0.124 0.000 1.127 320 N CA -2.360 50.634 53.050 -0.093 0.000 0.945 320 N CB -0.002 38.421 38.487 -0.107 0.000 1.196 320 N HN 0.166 nan 8.380 nan 0.000 0.499 321 P HA 0.267 nan 4.420 nan 0.000 0.275 321 P C -0.798 176.451 177.300 -0.085 0.000 1.227 321 P CA -0.058 62.993 63.100 -0.082 0.000 0.781 321 P CB 0.854 32.525 31.700 -0.049 0.000 0.906 322 K N 1.057 121.399 120.400 -0.097 0.000 2.533 322 K HA 0.468 4.788 4.320 -0.001 0.000 0.272 322 K C -1.398 175.154 176.600 -0.080 0.000 0.985 322 K CA -0.707 55.535 56.287 -0.076 0.000 0.876 322 K CB 1.909 34.363 32.500 -0.076 0.000 1.452 322 K HN 0.310 nan 8.250 nan 0.000 0.439 323 E N 1.779 121.952 120.200 -0.045 0.000 2.279 323 E HA 0.461 4.810 4.350 -0.001 0.000 0.252 323 E C -1.516 175.090 176.600 0.010 0.000 0.894 323 E CA -0.686 55.687 56.400 -0.044 0.000 0.785 323 E CB 1.273 30.956 29.700 -0.028 0.000 1.237 323 E HN 0.258 nan 8.360 nan 0.000 0.418 324 V N 4.067 124.002 119.914 0.034 0.000 2.604 324 V HA 0.226 4.346 4.120 -0.001 0.000 0.305 324 V C 0.163 176.411 176.094 0.257 0.000 1.043 324 V CA -0.733 61.678 62.300 0.184 0.000 0.888 324 V CB 1.788 33.835 31.823 0.373 0.000 0.995 324 V HN 0.878 nan 8.190 nan 0.000 0.429 325 D N 3.355 123.876 120.400 0.202 0.000 2.931 325 D HA -0.228 4.412 4.640 -0.001 0.000 0.228 325 D C 1.280 177.661 176.300 0.136 0.000 1.180 325 D CA 1.766 55.873 54.000 0.178 0.000 0.784 325 D CB -0.907 40.040 40.800 0.245 0.000 1.093 325 D HN 1.554 nan 8.370 nan 0.000 0.421 326 G N -1.698 107.150 108.800 0.081 0.000 2.136 326 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.242 326 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.242 326 G C 0.162 175.056 174.900 -0.010 0.000 0.989 326 G CA 0.202 45.321 45.100 0.033 0.000 0.682 326 G HN 0.594 nan 8.290 nan 0.000 0.522 327 V N 0.940 120.819 119.914 -0.058 0.000 2.376 327 V HA 0.382 4.501 4.120 -0.001 0.000 0.287 327 V C 0.595 176.487 176.094 -0.337 0.000 1.015 327 V CA -1.147 61.014 62.300 -0.232 0.000 0.834 327 V CB 1.530 33.110 31.823 -0.404 0.000 1.001 327 V HN 0.332 nan 8.190 nan 0.000 0.428 328 K N 3.124 123.378 120.400 -0.242 0.000 2.355 328 K HA 0.545 4.864 4.320 -0.001 0.000 0.270 328 K C -0.161 176.250 176.600 -0.315 0.000 1.003 328 K CA -0.069 56.089 56.287 -0.215 0.000 0.957 328 K CB 1.354 33.776 32.500 -0.131 0.000 0.939 328 K HN 0.644 nan 8.250 nan 0.000 0.482 329 V N -0.492 119.257 119.914 -0.275 0.000 3.182 329 V HA 0.585 4.705 4.120 -0.001 0.000 0.308 329 V C -1.088 174.887 176.094 -0.198 0.000 1.240 329 V CA -1.314 60.810 62.300 -0.294 0.000 1.063 329 V CB 1.509 33.117 31.823 -0.358 0.000 1.076 329 V HN 0.562 nan 8.190 nan 0.000 0.446 330 L N 1.157 122.264 121.223 -0.193 0.000 2.346 330 L HA 0.692 5.032 4.340 -0.001 0.000 0.274 330 L C -0.490 176.244 176.870 -0.226 0.000 1.007 330 L CA -0.392 54.345 54.840 -0.172 0.000 0.818 330 L CB 1.900 43.880 42.059 -0.133 0.000 1.284 330 L HN 0.739 nan 8.230 nan 0.000 0.424 331 Q N 4.182 123.794 119.800 -0.313 0.000 2.290 331 Q HA 0.514 4.853 4.340 -0.001 0.000 0.269 331 Q C -1.397 174.505 176.000 -0.164 0.000 1.016 331 Q CA -0.489 54.952 55.803 -0.603 0.000 0.754 331 Q CB 2.840 30.930 28.738 -1.080 0.000 1.247 331 Q HN 0.511 nan 8.270 nan 0.000 0.451 332 L N 2.898 124.260 121.223 0.233 0.000 2.255 332 L HA 0.447 4.786 4.340 -0.001 0.000 0.289 332 L C 0.046 177.108 176.870 0.320 0.000 1.046 332 L CA -0.180 54.763 54.840 0.173 0.000 0.816 332 L CB 0.652 42.785 42.059 0.123 0.000 1.197 332 L HN 0.540 nan 8.230 nan 0.000 0.427 333 E N 1.742 122.044 120.200 0.170 0.000 2.281 333 E HA 0.662 5.012 4.350 -0.001 0.000 0.262 333 E C -0.601 176.054 176.600 0.092 0.000 0.933 333 E CA -0.764 55.719 56.400 0.139 0.000 0.809 333 E CB 2.515 32.254 29.700 0.065 0.000 1.242 333 E HN 0.568 nan 8.360 nan 0.000 0.418 334 T N -2.460 112.129 114.554 0.058 0.000 2.903 334 T HA 0.747 5.096 4.350 -0.001 0.000 0.299 334 T C -0.903 173.803 174.700 0.009 0.000 1.093 334 T CA -1.012 61.141 62.100 0.088 0.000 1.002 334 T CB 1.661 70.631 68.868 0.169 0.000 1.127 334 T HN 0.483 nan 8.240 nan 0.000 0.488 335 A N 1.017 123.890 122.820 0.088 0.000 2.304 335 A HA 0.836 5.155 4.320 -0.001 0.000 0.323 335 A C 1.436 179.307 177.584 0.478 0.000 1.195 335 A CA -0.404 51.706 52.037 0.122 0.000 0.826 335 A CB 0.708 19.822 19.000 0.191 0.000 1.184 335 A HN 1.461 nan 8.150 nan 0.000 0.496 336 A N 2.631 125.923 122.820 0.787 0.000 1.892 336 A HA 0.009 4.328 4.320 -0.001 0.000 0.218 336 A C 2.203 180.148 177.584 0.603 0.000 1.188 336 A CA 2.513 54.974 52.037 0.707 0.000 0.631 336 A CB -1.255 17.987 19.000 0.403 0.000 0.822 336 A HN 1.558 nan 8.150 nan 0.000 0.447 337 G N -0.644 108.422 108.800 0.444 0.000 2.450 337 G HA2 -0.031 3.928 3.960 -0.001 0.000 0.220 337 G HA3 -0.031 3.928 3.960 -0.001 0.000 0.220 337 G C 1.639 176.650 174.900 0.184 0.000 1.130 337 G CA 1.430 46.721 45.100 0.318 0.000 0.760 337 G HN 0.925 nan 8.290 nan 0.000 0.557 338 A N 0.915 123.872 122.820 0.228 0.000 2.070 338 A HA 0.337 4.656 4.320 -0.001 0.000 0.220 338 A C 2.686 180.343 177.584 0.121 0.000 1.159 338 A CA 1.822 53.943 52.037 0.140 0.000 0.656 338 A CB -0.482 18.636 19.000 0.196 0.000 0.800 338 A HN 0.771 nan 8.150 nan 0.000 0.453 339 A N -0.111 122.862 122.820 0.255 0.000 2.125 339 A HA -0.073 4.247 4.320 -0.001 0.000 0.219 339 A C 1.972 179.591 177.584 0.058 0.000 1.156 339 A CA 1.179 53.424 52.037 0.348 0.000 0.671 339 A CB -0.612 18.534 19.000 0.243 0.000 0.794 339 A HN 0.632 nan 8.150 nan 0.000 0.459 340 I N 0.361 120.638 120.570 -0.488 0.000 2.399 340 I HA -0.327 3.842 4.170 -0.001 0.000 0.254 340 I C 2.567 178.509 176.117 -0.291 0.000 1.146 340 I CA 1.857 62.684 61.300 -0.788 0.000 1.412 340 I CB -0.087 37.464 38.000 -0.749 0.000 1.076 340 I HN 0.574 nan 8.210 nan 0.000 0.432 341 R N -0.163 120.091 120.500 -0.409 0.000 2.189 341 R HA -0.110 4.229 4.340 -0.001 0.000 0.218 341 R C 1.429 177.471 176.300 -0.431 0.000 1.074 341 R CA 1.211 57.034 56.100 -0.461 0.000 0.991 341 R CB -0.678 29.239 30.300 -0.639 0.000 0.883 341 R HN 0.257 nan 8.270 nan 0.000 0.457 342 F N 0.171 120.140 119.950 0.031 0.000 2.797 342 F HA 0.317 4.844 4.527 -0.001 0.000 0.302 342 F C 0.135 175.742 175.800 -0.323 0.000 1.130 342 F CA -0.435 57.477 58.000 -0.145 0.000 1.387 342 F CB -0.033 38.825 39.000 -0.237 0.000 1.107 342 F HN -0.173 nan 8.300 nan 0.000 0.577 343 F N 0.170 120.148 119.950 0.046 0.000 2.470 343 F HA 0.377 4.904 4.527 -0.001 0.000 0.329 343 F C 0.341 176.175 175.800 0.056 0.000 1.072 343 F CA -1.217 56.834 58.000 0.084 0.000 0.989 343 F CB 0.817 39.912 39.000 0.158 0.000 1.193 343 F HN -0.257 nan 8.300 nan 0.000 0.481 344 D N 0.739 121.277 120.400 0.230 0.000 2.217 344 D HA 0.139 4.779 4.640 -0.001 0.000 0.248 344 D C 0.265 176.675 176.300 0.184 0.000 1.008 344 D CA -0.169 53.923 54.000 0.154 0.000 0.914 344 D CB 1.250 42.109 40.800 0.099 0.000 1.182 344 D HN 0.581 nan 8.370 nan 0.000 0.451 345 N N -0.485 118.295 118.700 0.133 0.000 2.713 345 N HA -0.229 4.510 4.740 -0.001 0.000 0.251 345 N C -0.628 174.981 175.510 0.164 0.000 1.117 345 N CA 0.857 53.985 53.050 0.130 0.000 0.770 345 N CB -0.838 37.725 38.487 0.126 0.000 1.137 345 N HN 0.550 nan 8.380 nan 0.000 0.566 346 A N -0.006 122.923 122.820 0.182 0.000 2.310 346 A HA 0.642 4.962 4.320 -0.001 0.000 0.260 346 A C 0.747 178.410 177.584 0.133 0.000 1.112 346 A CA 0.409 52.568 52.037 0.203 0.000 0.804 346 A CB 0.325 19.442 19.000 0.196 0.000 1.081 346 A HN 0.723 nan 8.150 nan 0.000 0.499 347 I N -3.782 116.867 120.570 0.130 0.000 2.984 347 I HA 0.720 4.889 4.170 -0.001 0.000 0.303 347 I C -0.105 176.050 176.117 0.064 0.000 1.381 347 I CA -0.950 60.391 61.300 0.069 0.000 0.988 347 I CB 1.942 39.959 38.000 0.028 0.000 1.307 347 I HN 0.734 nan 8.210 nan 0.000 0.460 348 G N 1.931 110.744 108.800 0.021 0.000 2.372 348 G HA2 0.575 4.534 3.960 -0.001 0.000 0.323 348 G HA3 0.575 4.534 3.960 -0.001 0.000 0.323 348 G C -1.330 173.553 174.900 -0.029 0.000 1.152 348 G CA -0.743 44.366 45.100 0.016 0.000 0.906 348 G HN 0.641 nan 8.290 nan 0.000 0.460 349 V N 3.217 123.105 119.914 -0.044 0.000 2.384 349 V HA 0.453 4.573 4.120 -0.001 0.000 0.287 349 V C -0.579 175.471 176.094 -0.073 0.000 1.020 349 V CA -1.243 61.008 62.300 -0.081 0.000 0.850 349 V CB 1.496 33.248 31.823 -0.119 0.000 0.987 349 V HN 0.664 nan 8.190 nan 0.000 0.436 350 N N 5.800 124.460 118.700 -0.067 0.000 2.402 350 N HA 0.259 4.998 4.740 -0.001 0.000 0.252 350 N C -0.553 174.903 175.510 -0.090 0.000 1.118 350 N CA 0.009 53.008 53.050 -0.085 0.000 0.945 350 N CB 1.055 39.503 38.487 -0.066 0.000 1.147 350 N HN 0.706 nan 8.380 nan 0.000 0.495 351 V N 2.452 122.271 119.914 -0.159 0.000 2.547 351 V HA 0.719 4.839 4.120 -0.001 0.000 0.299 351 V C -2.438 173.532 176.094 -0.207 0.000 1.040 351 V CA -2.525 59.634 62.300 -0.234 0.000 0.913 351 V CB 1.526 33.176 31.823 -0.288 0.000 0.992 351 V HN 0.409 nan 8.190 nan 0.000 0.449 352 P HA 0.179 nan 4.420 nan 0.000 0.267 352 P C 0.586 177.837 177.300 -0.081 0.000 1.200 352 P CA 0.015 63.048 63.100 -0.112 0.000 0.772 352 P CB 0.404 32.048 31.700 -0.093 0.000 0.855 353 R N 2.168 122.657 120.500 -0.018 0.000 2.303 353 R HA -0.157 4.182 4.340 -0.001 0.000 0.225 353 R C 1.887 178.272 176.300 0.142 0.000 1.114 353 R CA 1.647 57.805 56.100 0.098 0.000 1.007 353 R CB -0.405 29.995 30.300 0.166 0.000 0.861 353 R HN 0.636 nan 8.270 nan 0.000 0.471 354 S N 0.481 116.213 115.700 0.053 0.000 2.372 354 S HA -0.215 4.254 4.470 -0.001 0.000 0.227 354 S C 1.631 176.261 174.600 0.050 0.000 1.044 354 S CA 1.130 59.358 58.200 0.047 0.000 1.050 354 S CB -0.337 62.859 63.200 -0.007 0.000 0.901 354 S HN 0.423 nan 8.310 nan 0.000 0.447 355 R N 0.066 120.574 120.500 0.012 0.000 2.328 355 R HA 0.274 4.614 4.340 -0.001 0.000 0.206 355 R C -0.564 175.823 176.300 0.145 0.000 0.990 355 R CA 0.098 56.220 56.100 0.037 0.000 1.085 355 R CB -0.280 29.997 30.300 -0.038 0.000 0.998 355 R HN 0.522 nan 8.270 nan 0.000 0.484 356 F N 1.347 121.294 119.950 -0.005 0.000 2.552 356 F HA 0.268 4.794 4.527 -0.001 0.000 0.369 356 F C -0.913 174.920 175.800 0.056 0.000 1.112 356 F CA -1.078 56.940 58.000 0.030 0.000 1.129 356 F CB 0.899 39.911 39.000 0.020 0.000 1.360 356 F HN -0.195 nan 8.300 nan 0.000 0.473 357 L N 9.057 130.093 121.223 -0.311 0.000 2.480 357 L HA 0.502 4.841 4.340 -0.001 0.000 0.253 357 L C -2.912 173.754 176.870 -0.341 0.000 1.324 357 L CA -1.528 53.143 54.840 -0.281 0.000 0.916 357 L CB 1.160 43.143 42.059 -0.126 0.000 1.160 357 L HN 0.291 nan 8.230 nan 0.000 0.503 358 P HA 0.300 nan 4.420 nan 0.000 0.282 358 P C -0.910 176.283 177.300 -0.178 0.000 1.259 358 P CA -0.401 62.495 63.100 -0.339 0.000 0.826 358 P CB 2.527 33.972 31.700 -0.425 0.000 1.064 359 V N 2.690 122.550 119.914 -0.090 0.000 2.340 359 V HA 0.211 4.330 4.120 -0.001 0.000 0.277 359 V C 0.996 177.060 176.094 -0.050 0.000 1.017 359 V CA -0.083 62.215 62.300 -0.003 0.000 0.820 359 V CB 0.778 32.758 31.823 0.262 0.000 1.028 359 V HN 0.587 nan 8.190 nan 0.000 0.436 360 K N 3.082 123.443 120.400 -0.066 0.000 2.391 360 K HA 0.651 4.970 4.320 -0.001 0.000 0.197 360 K C 0.351 176.923 176.600 -0.047 0.000 1.087 360 K CA 0.882 57.132 56.287 -0.061 0.000 1.012 360 K CB 1.051 33.522 32.500 -0.049 0.000 0.925 360 K HN 0.722 nan 8.250 nan 0.000 0.547 361 A N -0.731 122.052 122.820 -0.061 0.000 2.566 361 A HA 0.456 4.776 4.320 -0.001 0.000 0.292 361 A C 0.639 178.131 177.584 -0.154 0.000 1.112 361 A CA -0.024 51.968 52.037 -0.075 0.000 0.707 361 A CB 0.873 19.839 19.000 -0.057 0.000 1.302 361 A HN 0.119 nan 8.150 nan 0.000 0.409 362 S N 0.339 115.913 115.700 -0.210 0.000 2.402 362 S HA -0.219 4.251 4.470 -0.001 0.000 0.233 362 S C 1.810 175.993 174.600 -0.695 0.000 1.030 362 S CA 2.202 60.082 58.200 -0.533 0.000 1.003 362 S CB -0.945 61.960 63.200 -0.492 0.000 0.813 362 S HN 1.769 nan 8.310 nan 0.000 0.477 363 S N 2.268 117.748 115.700 -0.367 0.000 2.442 363 S HA -0.155 4.314 4.470 -0.001 0.000 0.236 363 S C 1.340 175.797 174.600 -0.239 0.000 1.007 363 S CA 1.131 59.163 58.200 -0.280 0.000 0.965 363 S CB -0.570 62.540 63.200 -0.150 0.000 0.773 363 S HN 0.590 nan 8.310 nan 0.000 0.504 364 D N 2.028 122.300 120.400 -0.214 0.000 2.103 364 D HA 0.057 4.696 4.640 -0.001 0.000 0.199 364 D C 2.081 178.281 176.300 -0.168 0.000 0.978 364 D CA 0.838 54.748 54.000 -0.150 0.000 0.829 364 D CB -0.415 40.321 40.800 -0.108 0.000 0.981 364 D HN 0.373 nan 8.370 nan 0.000 0.464 365 L N 0.820 121.907 121.223 -0.226 0.000 2.042 365 L HA -0.133 4.207 4.340 -0.001 0.000 0.210 365 L C 2.645 179.445 176.870 -0.116 0.000 1.076 365 L CA 0.584 55.323 54.840 -0.169 0.000 0.749 365 L CB -0.388 41.574 42.059 -0.161 0.000 0.893 365 L HN 0.027 nan 8.230 nan 0.000 0.432 366 L N -0.423 120.648 121.223 -0.253 0.000 2.263 366 L HA -0.247 4.092 4.340 -0.001 0.000 0.216 366 L C 2.310 179.127 176.870 -0.088 0.000 1.111 366 L CA 1.037 55.830 54.840 -0.078 0.000 0.773 366 L CB 0.034 41.986 42.059 -0.177 0.000 0.906 366 L HN 0.267 nan 8.230 nan 0.000 0.439 367 L N -1.813 119.360 121.223 -0.083 0.000 2.102 367 L HA -0.088 4.251 4.340 -0.001 0.000 0.202 367 L C 1.900 178.806 176.870 0.061 0.000 1.076 367 L CA 0.463 55.297 54.840 -0.009 0.000 0.761 367 L CB -0.014 42.042 42.059 -0.005 0.000 0.921 367 L HN 0.000 nan 8.230 nan 0.000 0.444 368 V N -0.908 118.985 119.914 -0.034 0.000 3.649 368 V HA -0.008 4.111 4.120 -0.001 0.000 0.275 368 V C 1.421 177.511 176.094 -0.006 0.000 1.281 368 V CA 0.528 62.792 62.300 -0.060 0.000 1.143 368 V CB 0.010 31.647 31.823 -0.312 0.000 0.892 368 V HN 0.469 nan 8.190 nan 0.000 0.441 369 Q N -0.063 119.739 119.800 0.003 0.000 2.281 369 Q HA 0.156 4.495 4.340 -0.001 0.000 0.215 369 Q C 1.477 177.477 176.000 -0.001 0.000 0.867 369 Q CA 0.329 56.133 55.803 0.003 0.000 0.940 369 Q CB 0.765 29.517 28.738 0.023 0.000 1.111 369 Q HN 0.721 nan 8.270 nan 0.000 0.513 370 S N 1.486 117.188 115.700 0.004 0.000 2.477 370 S HA 0.021 4.491 4.470 -0.001 0.000 0.261 370 S C 0.653 175.259 174.600 0.009 0.000 1.197 370 S CA -0.017 58.172 58.200 -0.019 0.000 1.015 370 S CB 0.221 63.400 63.200 -0.035 0.000 1.077 370 S HN 0.222 nan 8.310 nan 0.000 0.505 371 D N -0.512 119.883 120.400 -0.009 0.000 2.460 371 D HA 0.161 4.801 4.640 -0.001 0.000 0.229 371 D C 0.980 177.257 176.300 -0.039 0.000 1.170 371 D CA -0.168 53.824 54.000 -0.014 0.000 0.827 371 D CB -0.314 40.474 40.800 -0.020 0.000 0.973 371 D HN 0.411 nan 8.370 nan 0.000 0.496 372 L N -1.007 120.198 121.223 -0.029 0.000 2.354 372 L HA 0.195 4.534 4.340 -0.001 0.000 0.212 372 L C -0.352 176.288 176.870 -0.383 0.000 1.091 372 L CA 0.567 55.311 54.840 -0.160 0.000 0.828 372 L CB 0.237 42.246 42.059 -0.084 0.000 0.973 372 L HN -0.071 nan 8.230 nan 0.000 0.461 373 Y N -1.006 119.281 120.300 -0.022 0.000 2.576 373 Y HA 0.439 4.988 4.550 -0.001 0.000 0.346 373 Y C 0.209 176.102 175.900 -0.012 0.000 1.018 373 Y CA -0.946 57.145 58.100 -0.014 0.000 1.050 373 Y CB 1.898 40.349 38.460 -0.016 0.000 1.280 373 Y HN -0.163 nan 8.280 nan 0.000 0.474 374 T N -0.756 113.896 114.554 0.163 0.000 2.906 374 T HA 0.633 4.982 4.350 -0.001 0.000 0.295 374 T C -1.751 173.016 174.700 0.112 0.000 1.075 374 T CA -0.844 61.313 62.100 0.096 0.000 1.005 374 T CB 1.672 70.573 68.868 0.055 0.000 1.136 374 T HN 0.439 nan 8.240 nan 0.000 0.498 375 L N 2.317 123.582 121.223 0.069 0.000 2.264 375 L HA 0.687 5.027 4.340 -0.001 0.000 0.289 375 L C -0.971 175.937 176.870 0.064 0.000 1.044 375 L CA -0.407 54.470 54.840 0.061 0.000 0.807 375 L CB 1.094 43.160 42.059 0.011 0.000 1.192 375 L HN 0.689 nan 8.230 nan 0.000 0.425 376 V N 4.946 124.925 119.914 0.109 0.000 2.380 376 V HA 0.323 4.443 4.120 -0.001 0.000 0.286 376 V C -0.382 175.762 176.094 0.084 0.000 1.015 376 V CA -0.739 61.626 62.300 0.107 0.000 0.834 376 V CB 1.135 33.050 31.823 0.153 0.000 1.009 376 V HN 0.842 nan 8.190 nan 0.000 0.428 377 D N 4.352 124.744 120.400 -0.013 0.000 2.751 377 D HA -0.207 4.432 4.640 -0.001 0.000 0.233 377 D C 1.260 177.404 176.300 -0.260 0.000 1.149 377 D CA 1.508 55.443 54.000 -0.108 0.000 0.682 377 D CB -0.780 39.975 40.800 -0.076 0.000 1.068 377 D HN 1.393 nan 8.370 nan 0.000 0.429 378 G N -0.935 107.756 108.800 -0.181 0.000 2.141 378 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.242 378 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.242 378 G C -0.035 174.738 174.900 -0.211 0.000 0.982 378 G CA 0.064 45.028 45.100 -0.228 0.000 0.662 378 G HN 0.339 nan 8.290 nan 0.000 0.527 379 F N 0.161 120.113 119.950 0.004 0.000 2.427 379 F HA 0.581 5.107 4.527 -0.001 0.000 0.346 379 F C 0.609 176.427 175.800 0.031 0.000 1.120 379 F CA -1.488 56.525 58.000 0.021 0.000 1.033 379 F CB 2.195 41.217 39.000 0.036 0.000 1.126 379 F HN -0.078 nan 8.300 nan 0.000 0.462 380 V N 3.138 123.201 119.914 0.248 0.000 2.267 380 V HA 0.168 4.287 4.120 -0.001 0.000 0.254 380 V C 0.337 176.600 176.094 0.282 0.000 1.144 380 V CA -0.276 62.111 62.300 0.146 0.000 0.992 380 V CB 0.147 31.922 31.823 -0.080 0.000 1.199 380 V HN 0.796 nan 8.190 nan 0.000 0.493 381 T N 4.953 119.699 114.554 0.320 0.000 2.795 381 T HA 0.423 4.772 4.350 -0.001 0.000 0.282 381 T C 0.170 174.970 174.700 0.166 0.000 0.980 381 T CA -0.709 61.525 62.100 0.222 0.000 1.012 381 T CB 0.881 69.795 68.868 0.076 0.000 0.936 381 T HN 0.639 nan 8.240 nan 0.000 0.457 382 R N 3.603 124.085 120.500 -0.029 0.000 2.697 382 R HA 0.009 4.348 4.340 -0.001 0.000 0.265 382 R C 0.456 176.578 176.300 -0.298 0.000 1.009 382 R CA -0.233 55.582 56.100 -0.476 0.000 1.099 382 R CB 0.252 30.370 30.300 -0.303 0.000 0.965 382 R HN 0.719 nan 8.270 nan 0.000 0.428 383 N N 2.267 120.748 118.700 -0.365 0.000 2.497 383 N HA -0.054 4.685 4.740 -0.001 0.000 0.268 383 N C 0.661 176.090 175.510 -0.135 0.000 1.171 383 N CA 0.186 53.121 53.050 -0.192 0.000 0.948 383 N CB 1.054 39.432 38.487 -0.181 0.000 1.069 383 N HN 0.588 nan 8.380 nan 0.000 0.460 384 K N 2.651 123.001 120.400 -0.085 0.000 2.209 384 K HA -0.117 4.202 4.320 -0.001 0.000 0.204 384 K C 1.498 178.064 176.600 -0.057 0.000 1.048 384 K CA 1.308 57.558 56.287 -0.062 0.000 0.940 384 K CB -0.133 32.343 32.500 -0.041 0.000 0.729 384 K HN 0.430 nan 8.250 nan 0.000 0.451 385 A N 2.139 124.924 122.820 -0.059 0.000 1.877 385 A HA -0.135 4.185 4.320 -0.001 0.000 0.216 385 A C 1.542 179.094 177.584 -0.055 0.000 1.186 385 A CA 0.865 52.873 52.037 -0.048 0.000 0.620 385 A CB -0.403 18.571 19.000 -0.044 0.000 0.822 385 A HN 0.327 nan 8.150 nan 0.000 0.443 386 R N 1.365 121.818 120.500 -0.079 0.000 2.345 386 R HA 0.192 4.531 4.340 -0.001 0.000 0.331 386 R C 0.821 177.080 176.300 -0.070 0.000 1.067 386 R CA 1.112 57.165 56.100 -0.079 0.000 0.962 386 R CB 0.001 30.230 30.300 -0.118 0.000 0.987 386 R HN 0.428 nan 8.270 nan 0.000 0.451 387 T N 0.014 114.541 114.554 -0.046 0.000 3.001 387 T HA 0.107 4.456 4.350 -0.001 0.000 0.251 387 T C 0.625 175.309 174.700 -0.026 0.000 1.040 387 T CA -0.328 61.750 62.100 -0.036 0.000 0.985 387 T CB -0.081 68.771 68.868 -0.027 0.000 1.011 387 T HN 0.382 nan 8.240 nan 0.000 0.509 388 N N 3.373 122.059 118.700 -0.024 0.000 2.430 388 N HA 0.188 4.928 4.740 -0.001 0.000 0.265 388 N C -1.634 173.867 175.510 -0.014 0.000 1.100 388 N CA -2.032 51.010 53.050 -0.013 0.000 0.961 388 N CB 1.905 40.387 38.487 -0.008 0.000 1.075 388 N HN 0.072 nan 8.380 nan 0.000 0.478 389 P HA -0.018 nan 4.420 nan 0.000 0.234 389 P C -0.194 177.119 177.300 0.021 0.000 1.167 389 P CA 0.383 63.484 63.100 0.002 0.000 0.763 389 P CB 0.353 32.056 31.700 0.006 0.000 0.835 390 S N 0.626 116.340 115.700 0.022 0.000 2.610 390 S HA 0.300 4.769 4.470 -0.001 0.000 0.273 390 S C 0.345 174.968 174.600 0.037 0.000 1.274 390 S CA -0.463 57.761 58.200 0.040 0.000 1.023 390 S CB 0.453 63.674 63.200 0.035 0.000 0.962 390 S HN 0.064 nan 8.310 nan 0.000 0.523 391 N N 2.445 121.179 118.700 0.056 0.000 2.466 391 N HA 0.491 5.230 4.740 -0.001 0.000 0.294 391 N C -2.437 173.094 175.510 0.036 0.000 1.129 391 N CA -1.493 51.587 53.050 0.051 0.000 0.931 391 N CB 0.388 38.924 38.487 0.080 0.000 1.193 391 N HN 0.368 nan 8.380 nan 0.000 0.500 392 P HA 0.132 nan 4.420 nan 0.000 0.272 392 P C -0.630 176.678 177.300 0.013 0.000 1.240 392 P CA -0.171 62.937 63.100 0.013 0.000 0.791 392 P CB 0.571 32.272 31.700 0.001 0.000 0.978 393 S N 0.665 116.371 115.700 0.010 0.000 2.537 393 S HA 0.411 4.880 4.470 -0.001 0.000 0.275 393 S C 0.398 174.993 174.600 -0.009 0.000 1.272 393 S CA -0.459 57.745 58.200 0.007 0.000 1.050 393 S CB 0.007 63.214 63.200 0.011 0.000 0.961 393 S HN 0.271 nan 8.310 nan 0.000 0.496 394 I N 2.673 123.230 120.570 -0.022 0.000 2.411 394 I HA 0.351 4.520 4.170 -0.001 0.000 0.284 394 I C -0.149 175.937 176.117 -0.050 0.000 1.012 394 I CA -0.222 61.050 61.300 -0.047 0.000 1.119 394 I CB 1.490 39.445 38.000 -0.075 0.000 1.261 394 I HN 0.608 nan 8.210 nan 0.000 0.448 395 E N 8.037 128.211 120.200 -0.045 0.000 2.224 395 E HA 0.674 5.024 4.350 -0.001 0.000 0.265 395 E C -1.794 174.766 176.600 -0.066 0.000 0.878 395 E CA -0.558 55.819 56.400 -0.038 0.000 0.759 395 E CB 1.688 31.383 29.700 -0.010 0.000 1.164 395 E HN 0.528 nan 8.360 nan 0.000 0.414 396 L N 2.908 124.084 121.223 -0.079 0.000 2.341 396 L HA 0.641 4.980 4.340 -0.001 0.000 0.267 396 L C 0.780 177.691 176.870 0.069 0.000 1.009 396 L CA -1.206 53.542 54.840 -0.153 0.000 0.819 396 L CB 1.927 43.772 42.059 -0.358 0.000 1.323 396 L HN 0.671 nan 8.230 nan 0.000 0.425 397 G N 0.592 109.518 108.800 0.211 0.000 2.636 397 G HA2 0.240 4.199 3.960 -0.001 0.000 0.246 397 G HA3 0.240 4.199 3.960 -0.001 0.000 0.246 397 G C -1.643 173.423 174.900 0.278 0.000 1.216 397 G CA -0.821 44.422 45.100 0.238 0.000 0.854 397 G HN 0.531 nan 8.290 nan 0.000 0.572 398 P HA -0.049 nan 4.420 nan 0.000 0.231 398 P C 0.847 178.198 177.300 0.085 0.000 1.158 398 P CA 0.762 63.932 63.100 0.117 0.000 0.763 398 P CB 0.359 32.100 31.700 0.069 0.000 0.805 399 E N -0.736 119.498 120.200 0.057 0.000 2.265 399 E HA -0.101 4.248 4.350 -0.001 0.000 0.196 399 E C 1.081 177.496 176.600 -0.309 0.000 0.996 399 E CA 1.085 57.382 56.400 -0.171 0.000 0.832 399 E CB -0.796 28.692 29.700 -0.353 0.000 0.756 399 E HN 0.399 nan 8.360 nan 0.000 0.491 400 F N -0.137 119.828 119.950 0.025 0.000 2.727 400 F HA 0.230 4.757 4.527 -0.001 0.000 0.302 400 F C 1.860 177.728 175.800 0.115 0.000 1.097 400 F CA -0.151 57.920 58.000 0.119 0.000 1.330 400 F CB 0.176 39.298 39.000 0.204 0.000 1.084 400 F HN -0.135 nan 8.300 nan 0.000 0.578 401 K N 1.502 122.014 120.400 0.188 0.000 1.987 401 K HA -0.163 4.156 4.320 -0.001 0.000 0.216 401 K C 0.518 177.180 176.600 0.103 0.000 1.051 401 K CA 1.316 57.672 56.287 0.116 0.000 0.942 401 K CB -0.037 32.508 32.500 0.074 0.000 0.722 401 K HN 0.134 nan 8.250 nan 0.000 0.444 402 K N 0.646 121.101 120.400 0.092 0.000 2.355 402 K HA 0.010 4.330 4.320 -0.001 0.000 0.270 402 K C 1.171 177.864 176.600 0.154 0.000 1.003 402 K CA -0.437 55.905 56.287 0.092 0.000 0.957 402 K CB 1.352 33.890 32.500 0.063 0.000 0.939 402 K HN -0.097 nan 8.250 nan 0.000 0.482 403 V N 2.035 122.040 119.914 0.152 0.000 2.427 403 V HA -0.259 3.861 4.120 -0.001 0.000 0.248 403 V C 2.134 178.359 176.094 0.218 0.000 1.051 403 V CA 2.301 64.743 62.300 0.237 0.000 1.048 403 V CB -0.732 31.198 31.823 0.178 0.000 0.666 403 V HN 0.966 nan 8.190 nan 0.000 0.456 404 A N 0.976 123.870 122.820 0.124 0.000 1.933 404 A HA -0.226 4.094 4.320 -0.001 0.000 0.218 404 A C 2.504 180.118 177.584 0.051 0.000 1.175 404 A CA 2.552 54.636 52.037 0.078 0.000 0.628 404 A CB -0.858 18.174 19.000 0.054 0.000 0.814 404 A HN 0.645 nan 8.150 nan 0.000 0.444 405 T N -3.260 111.322 114.554 0.048 0.000 2.851 405 T HA -0.093 4.256 4.350 -0.001 0.000 0.262 405 T C 1.732 176.388 174.700 -0.073 0.000 1.043 405 T CA 1.267 63.336 62.100 -0.053 0.000 1.140 405 T CB -0.568 68.243 68.868 -0.096 0.000 0.872 405 T HN 0.437 nan 8.240 nan 0.000 0.446 406 F N 2.597 122.553 119.950 0.010 0.000 2.161 406 F HA 0.085 4.612 4.527 -0.001 0.000 0.300 406 F C 1.760 177.747 175.800 0.311 0.000 1.089 406 F CA 0.873 59.013 58.000 0.234 0.000 1.282 406 F CB -0.655 38.514 39.000 0.283 0.000 1.010 406 F HN 0.108 nan 8.300 nan 0.000 0.485 407 L N 0.266 121.303 121.223 -0.309 0.000 2.072 407 L HA -0.163 4.177 4.340 -0.001 0.000 0.205 407 L C 2.865 179.652 176.870 -0.140 0.000 1.079 407 L CA 1.374 55.989 54.840 -0.375 0.000 0.752 407 L CB -1.114 40.865 42.059 -0.135 0.000 0.906 407 L HN 0.353 nan 8.230 nan 0.000 0.436 408 S N 0.043 115.692 115.700 -0.084 0.000 2.399 408 S HA -0.188 4.282 4.470 -0.001 0.000 0.231 408 S C 2.004 176.575 174.600 -0.048 0.000 1.022 408 S CA 0.770 58.963 58.200 -0.013 0.000 0.983 408 S CB -0.430 62.788 63.200 0.031 0.000 0.803 408 S HN 0.368 nan 8.310 nan 0.000 0.480 409 R N -0.179 120.143 120.500 -0.296 0.000 2.339 409 R HA 0.241 4.580 4.340 -0.001 0.000 0.199 409 R C -0.783 175.337 176.300 -0.300 0.000 1.018 409 R CA 0.373 56.169 56.100 -0.506 0.000 1.036 409 R CB -0.124 29.612 30.300 -0.939 0.000 0.899 409 R HN 0.409 nan 8.270 nan 0.000 0.473 410 F N -0.454 119.506 119.950 0.018 0.000 2.507 410 F HA 0.263 4.790 4.527 -0.001 0.000 0.328 410 F C 1.005 176.818 175.800 0.022 0.000 1.136 410 F CA -0.998 57.027 58.000 0.042 0.000 0.930 410 F CB 1.786 40.711 39.000 -0.125 0.000 1.166 410 F HN -0.338 nan 8.300 nan 0.000 0.436 411 K N 1.289 121.831 120.400 0.238 0.000 2.418 411 K HA 0.107 4.427 4.320 -0.001 0.000 0.195 411 K C -0.191 176.481 176.600 0.120 0.000 1.035 411 K CA 0.591 56.970 56.287 0.153 0.000 1.003 411 K CB 0.299 32.882 32.500 0.139 0.000 0.793 411 K HN 0.657 nan 8.250 nan 0.000 0.494 412 S N -0.476 115.311 115.700 0.146 0.000 2.543 412 S HA 0.321 4.790 4.470 -0.001 0.000 0.274 412 S C -0.765 173.863 174.600 0.048 0.000 1.149 412 S CA -1.205 57.039 58.200 0.074 0.000 0.866 412 S CB 0.806 64.045 63.200 0.065 0.000 1.111 412 S HN -0.043 nan 8.310 nan 0.000 0.457 413 I N 2.461 122.996 120.570 -0.058 0.000 2.452 413 I HA 0.315 4.485 4.170 -0.001 0.000 0.287 413 I C -2.000 174.051 176.117 -0.111 0.000 1.079 413 I CA -1.652 59.535 61.300 -0.189 0.000 1.387 413 I CB -0.265 37.630 38.000 -0.176 0.000 1.404 413 I HN 0.531 nan 8.210 nan 0.000 0.522 414 P HA 0.036 nan 4.420 nan 0.000 0.271 414 P C -0.141 177.122 177.300 -0.062 0.000 1.233 414 P CA -0.280 62.788 63.100 -0.053 0.000 0.789 414 P CB 0.545 32.214 31.700 -0.052 0.000 0.951 415 S N 1.158 116.842 115.700 -0.026 0.000 2.439 415 S HA 0.266 4.735 4.470 -0.001 0.000 0.282 415 S C 0.819 175.403 174.600 -0.028 0.000 1.170 415 S CA -0.604 57.581 58.200 -0.025 0.000 1.054 415 S CB -0.976 62.219 63.200 -0.009 0.000 0.956 415 S HN 0.471 nan 8.310 nan 0.000 0.490 416 I N 4.059 124.607 120.570 -0.037 0.000 4.009 416 I HA 0.315 4.485 4.170 -0.001 0.000 0.331 416 I C 1.150 177.250 176.117 -0.029 0.000 1.462 416 I CA -0.155 61.124 61.300 -0.034 0.000 1.117 416 I CB 0.288 38.261 38.000 -0.046 0.000 1.091 416 I HN 0.505 nan 8.210 nan 0.000 0.410 417 V N 2.015 121.910 119.914 -0.032 0.000 2.568 417 V HA -0.173 3.946 4.120 -0.001 0.000 0.253 417 V C 1.712 177.789 176.094 -0.027 0.000 1.072 417 V CA 2.328 64.605 62.300 -0.038 0.000 1.084 417 V CB -0.388 31.411 31.823 -0.041 0.000 0.676 417 V HN 0.648 nan 8.190 nan 0.000 0.469 418 E N -0.301 119.889 120.200 -0.017 0.000 2.501 418 E HA 0.226 4.575 4.350 -0.001 0.000 0.200 418 E C 0.029 176.627 176.600 -0.004 0.000 1.016 418 E CA -0.449 55.945 56.400 -0.009 0.000 0.921 418 E CB 0.731 30.429 29.700 -0.004 0.000 1.034 418 E HN 0.508 nan 8.360 nan 0.000 0.468 419 L N 1.084 122.303 121.223 -0.007 0.000 2.371 419 L HA 0.107 4.446 4.340 -0.001 0.000 0.272 419 L C 0.583 177.453 176.870 0.001 0.000 1.124 419 L CA 0.577 55.416 54.840 -0.002 0.000 0.816 419 L CB 0.867 42.920 42.059 -0.009 0.000 1.129 419 L HN -0.127 nan 8.230 nan 0.000 0.448 420 D N 0.661 121.064 120.400 0.006 0.000 2.463 420 D HA 0.129 4.769 4.640 -0.001 0.000 0.237 420 D C -0.226 176.080 176.300 0.010 0.000 1.013 420 D CA 0.939 54.944 54.000 0.009 0.000 0.910 420 D CB 0.566 41.373 40.800 0.011 0.000 1.080 420 D HN 0.578 nan 8.370 nan 0.000 0.498 421 S N -0.089 115.617 115.700 0.011 0.000 2.552 421 S HA 0.546 5.016 4.470 -0.001 0.000 0.272 421 S C -1.595 173.011 174.600 0.011 0.000 1.150 421 S CA -0.995 57.211 58.200 0.010 0.000 0.849 421 S CB 2.188 65.396 63.200 0.014 0.000 1.113 421 S HN 0.021 nan 8.310 nan 0.000 0.458 422 L N 1.428 122.653 121.223 0.003 0.000 2.441 422 L HA 0.751 5.090 4.340 -0.001 0.000 0.270 422 L C -0.981 175.894 176.870 0.007 0.000 0.973 422 L CA -0.211 54.635 54.840 0.010 0.000 0.842 422 L CB 1.649 43.697 42.059 -0.019 0.000 1.239 422 L HN 0.950 nan 8.230 nan 0.000 0.406 423 K N 3.957 124.377 120.400 0.033 0.000 2.292 423 K HA 0.815 5.134 4.320 -0.001 0.000 0.257 423 K C -1.819 174.813 176.600 0.053 0.000 0.940 423 K CA -0.691 55.611 56.287 0.025 0.000 0.811 423 K CB 1.923 34.441 32.500 0.029 0.000 1.120 423 K HN 0.469 nan 8.250 nan 0.000 0.428 424 V N 3.667 123.595 119.914 0.024 0.000 2.409 424 V HA 0.329 4.448 4.120 -0.001 0.000 0.290 424 V C -0.847 175.295 176.094 0.080 0.000 1.017 424 V CA -0.750 61.588 62.300 0.063 0.000 0.841 424 V CB 1.341 33.153 31.823 -0.018 0.000 1.003 424 V HN 0.907 nan 8.190 nan 0.000 0.426 425 S N 3.237 118.993 115.700 0.092 0.000 2.503 425 S HA 0.964 5.433 4.470 -0.001 0.000 0.301 425 S C 0.143 174.802 174.600 0.099 0.000 1.087 425 S CA 0.003 58.260 58.200 0.095 0.000 1.042 425 S CB 1.809 65.047 63.200 0.064 0.000 1.043 425 S HN 2.141 nan 8.310 nan 0.000 0.489 426 G N 1.668 110.530 108.800 0.104 0.000 2.760 426 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.246 426 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.246 426 G C -0.576 174.374 174.900 0.084 0.000 1.359 426 G CA -0.183 44.965 45.100 0.081 0.000 0.861 426 G HN 1.029 nan 8.290 nan 0.000 0.541 427 D N 0.061 120.500 120.400 0.065 0.000 2.598 427 D HA 0.320 4.960 4.640 -0.001 0.000 0.231 427 D C 0.786 177.153 176.300 0.112 0.000 1.127 427 D CA 0.209 54.256 54.000 0.077 0.000 1.126 427 D CB -0.404 40.477 40.800 0.137 0.000 1.124 427 D HN 0.531 nan 8.370 nan 0.000 0.485 428 V N 2.844 122.769 119.914 0.018 0.000 2.407 428 V HA 0.364 4.483 4.120 -0.001 0.000 0.278 428 V C -0.175 175.803 176.094 -0.193 0.000 1.037 428 V CA -0.722 61.554 62.300 -0.040 0.000 0.900 428 V CB 0.860 32.656 31.823 -0.045 0.000 0.983 428 V HN 0.292 nan 8.190 nan 0.000 0.459 429 W N 4.212 125.352 121.300 -0.267 0.000 2.587 429 W HA 0.711 5.370 4.660 -0.001 0.000 0.324 429 W C -0.675 175.643 176.519 -0.335 0.000 1.040 429 W CA -0.654 56.557 57.345 -0.223 0.000 1.222 429 W CB 1.419 30.791 29.460 -0.146 0.000 1.381 429 W HN 0.349 nan 8.180 nan 0.000 0.483 430 F N 1.776 121.726 119.950 -0.000 0.000 2.450 430 F HA 0.704 5.231 4.527 -0.001 0.000 0.332 430 F C 1.113 176.964 175.800 0.085 0.000 1.093 430 F CA -0.671 57.337 58.000 0.013 0.000 1.003 430 F CB 0.997 39.963 39.000 -0.057 0.000 1.151 430 F HN 0.391 nan 8.300 nan 0.000 0.474 431 G N 0.376 109.352 108.800 0.293 0.000 2.510 431 G HA2 0.458 4.417 3.960 -0.001 0.000 0.280 431 G HA3 0.458 4.417 3.960 -0.001 0.000 0.280 431 G C -0.500 174.530 174.900 0.217 0.000 1.386 431 G CA -0.506 44.718 45.100 0.207 0.000 1.047 431 G HN 0.714 nan 8.290 nan 0.000 0.527 432 S N -2.448 113.342 115.700 0.151 0.000 2.687 432 S HA 0.480 4.949 4.470 -0.001 0.000 0.283 432 S C 0.627 175.289 174.600 0.103 0.000 1.170 432 S CA 0.566 58.842 58.200 0.126 0.000 1.008 432 S CB 1.369 64.625 63.200 0.092 0.000 1.026 432 S HN 1.318 nan 8.310 nan 0.000 0.541 433 S N -0.071 115.678 115.700 0.082 0.000 3.533 433 S HA -0.139 4.331 4.470 -0.001 0.000 0.347 433 S C 0.177 174.818 174.600 0.070 0.000 1.101 433 S CA 0.703 58.940 58.200 0.062 0.000 1.009 433 S CB -1.992 61.238 63.200 0.051 0.000 0.916 433 S HN 0.647 nan 8.310 nan 0.000 0.496 434 I N 0.500 121.125 120.570 0.091 0.000 2.834 434 I HA 0.418 4.588 4.170 -0.001 0.000 0.305 434 I C 0.446 176.602 176.117 0.066 0.000 1.008 434 I CA -0.650 60.710 61.300 0.100 0.000 1.273 434 I CB 1.119 39.217 38.000 0.164 0.000 1.432 434 I HN -0.019 nan 8.210 nan 0.000 0.557 435 V N 5.395 125.348 119.914 0.066 0.000 2.525 435 V HA 0.397 4.517 4.120 -0.001 0.000 0.299 435 V C -0.435 175.689 176.094 0.050 0.000 1.034 435 V CA -0.549 61.776 62.300 0.043 0.000 0.863 435 V CB 1.592 33.435 31.823 0.034 0.000 0.999 435 V HN 0.403 nan 8.190 nan 0.000 0.423 436 L N 5.100 126.343 121.223 0.033 0.000 2.305 436 L HA 0.644 4.983 4.340 -0.001 0.000 0.284 436 L C -0.175 176.709 176.870 0.023 0.000 1.013 436 L CA -0.504 54.359 54.840 0.037 0.000 0.819 436 L CB 1.567 43.643 42.059 0.027 0.000 1.227 436 L HN 0.555 nan 8.230 nan 0.000 0.417 437 K N 1.919 122.336 120.400 0.029 0.000 2.316 437 K HA 0.753 5.072 4.320 -0.001 0.000 0.251 437 K C 0.439 177.053 176.600 0.023 0.000 0.934 437 K CA -0.283 56.017 56.287 0.021 0.000 0.802 437 K CB 2.373 34.885 32.500 0.020 0.000 1.171 437 K HN 0.706 nan 8.250 nan 0.000 0.426 438 G N 2.554 111.364 108.800 0.017 0.000 2.565 438 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.295 438 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.295 438 G C -0.858 174.054 174.900 0.020 0.000 1.165 438 G CA -0.189 44.921 45.100 0.017 0.000 0.977 438 G HN 0.525 nan 8.290 nan 0.000 0.546 439 K N 0.129 120.543 120.400 0.024 0.000 2.307 439 K HA 0.640 4.960 4.320 -0.001 0.000 0.263 439 K C -0.906 175.715 176.600 0.035 0.000 0.973 439 K CA -0.583 55.720 56.287 0.026 0.000 0.846 439 K CB 2.635 35.149 32.500 0.023 0.000 1.100 439 K HN 0.400 nan 8.250 nan 0.000 0.438 440 V N 2.209 122.148 119.914 0.042 0.000 2.638 440 V HA 0.427 4.546 4.120 -0.001 0.000 0.306 440 V C -0.364 175.771 176.094 0.068 0.000 1.052 440 V CA -0.746 61.590 62.300 0.059 0.000 0.885 440 V CB 2.063 33.931 31.823 0.074 0.000 0.999 440 V HN 0.967 nan 8.190 nan 0.000 0.424 441 T N 1.255 115.852 114.554 0.072 0.000 2.893 441 T HA 0.829 5.178 4.350 -0.001 0.000 0.293 441 T C -1.109 173.641 174.700 0.084 0.000 1.027 441 T CA -0.768 61.376 62.100 0.074 0.000 0.988 441 T CB 1.895 70.794 68.868 0.052 0.000 1.043 441 T HN 0.360 nan 8.240 nan 0.000 0.461 442 V N 1.533 121.502 119.914 0.093 0.000 2.447 442 V HA 0.782 4.901 4.120 -0.001 0.000 0.292 442 V C -0.136 175.986 176.094 0.045 0.000 1.021 442 V CA -0.892 61.444 62.300 0.061 0.000 0.850 442 V CB 1.124 32.981 31.823 0.057 0.000 1.005 442 V HN 1.332 nan 8.190 nan 0.000 0.426 443 A N 3.888 126.726 122.820 0.030 0.000 2.409 443 A HA 0.870 5.190 4.320 -0.001 0.000 0.300 443 A C 0.133 177.732 177.584 0.025 0.000 1.273 443 A CA -0.250 51.808 52.037 0.034 0.000 0.774 443 A CB 0.955 19.976 19.000 0.035 0.000 1.144 443 A HN 1.260 nan 8.150 nan 0.000 0.472 444 A N 3.327 126.164 122.820 0.028 0.000 2.309 444 A HA 0.541 4.861 4.320 -0.001 0.000 0.290 444 A C 0.468 178.071 177.584 0.032 0.000 1.206 444 A CA -0.371 51.681 52.037 0.026 0.000 0.850 444 A CB 0.069 19.089 19.000 0.033 0.000 1.118 444 A HN 0.797 nan 8.150 nan 0.000 0.523 445 K N 1.362 121.778 120.400 0.025 0.000 2.234 445 K HA 0.191 4.511 4.320 -0.001 0.000 0.251 445 K C 0.826 177.443 176.600 0.027 0.000 1.011 445 K CA -0.076 56.226 56.287 0.025 0.000 0.889 445 K CB 0.266 32.778 32.500 0.019 0.000 1.011 445 K HN 0.650 nan 8.250 nan 0.000 0.505 446 S N -0.029 115.686 115.700 0.025 0.000 2.554 446 S HA 0.045 4.514 4.470 -0.001 0.000 0.290 446 S C 1.275 175.888 174.600 0.022 0.000 1.309 446 S CA 1.088 59.302 58.200 0.024 0.000 1.047 446 S CB -0.114 63.099 63.200 0.020 0.000 0.828 446 S HN 0.821 nan 8.310 nan 0.000 0.509 447 G N 1.818 110.632 108.800 0.024 0.000 2.230 447 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.270 447 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.270 447 G C 0.113 175.024 174.900 0.018 0.000 0.987 447 G CA 0.654 45.766 45.100 0.019 0.000 0.664 447 G HN 0.875 nan 8.290 nan 0.000 0.539 448 V N 0.585 120.513 119.914 0.024 0.000 2.347 448 V HA 0.466 4.585 4.120 -0.001 0.000 0.280 448 V C 0.473 176.588 176.094 0.035 0.000 1.021 448 V CA -0.799 61.513 62.300 0.020 0.000 0.847 448 V CB 1.691 33.525 31.823 0.017 0.000 0.990 448 V HN 0.356 nan 8.190 nan 0.000 0.444 449 K N 4.425 124.841 120.400 0.026 0.000 2.227 449 K HA 0.575 4.894 4.320 -0.001 0.000 0.280 449 K C -1.364 175.256 176.600 0.032 0.000 1.041 449 K CA -0.665 55.654 56.287 0.053 0.000 0.905 449 K CB 1.124 33.617 32.500 -0.011 0.000 1.068 449 K HN 0.492 nan 8.250 nan 0.000 0.470 450 L N 4.605 125.866 121.223 0.064 0.000 2.342 450 L HA 0.322 4.662 4.340 -0.001 0.000 0.276 450 L C -1.250 175.618 176.870 -0.002 0.000 0.997 450 L CA -0.051 54.794 54.840 0.007 0.000 0.838 450 L CB 1.550 43.597 42.059 -0.020 0.000 1.224 450 L HN 0.659 nan 8.230 nan 0.000 0.416 451 E N 5.964 126.151 120.200 -0.023 0.000 2.129 451 E HA 0.403 4.753 4.350 -0.001 0.000 0.268 451 E C -0.753 175.820 176.600 -0.045 0.000 0.900 451 E CA -0.745 55.644 56.400 -0.019 0.000 0.755 451 E CB 1.836 31.522 29.700 -0.023 0.000 1.117 451 E HN 0.349 nan 8.360 nan 0.000 0.410 452 I N 5.120 125.639 120.570 -0.085 0.000 2.441 452 I HA 0.174 4.343 4.170 -0.001 0.000 0.287 452 I C -1.826 174.326 176.117 0.058 0.000 1.049 452 I CA -2.805 58.481 61.300 -0.023 0.000 1.381 452 I CB 0.041 38.034 38.000 -0.011 0.000 1.409 452 I HN 0.283 nan 8.210 nan 0.000 0.523 453 P HA 0.122 nan 4.420 nan 0.000 0.275 453 P C -0.865 176.490 177.300 0.092 0.000 1.228 453 P CA -0.413 62.726 63.100 0.064 0.000 0.786 453 P CB 0.714 32.440 31.700 0.044 0.000 0.927 454 D N 2.562 123.013 120.400 0.084 0.000 2.455 454 D HA 0.091 4.730 4.640 -0.001 0.000 0.241 454 D C 1.080 177.423 176.300 0.072 0.000 1.138 454 D CA 0.349 54.402 54.000 0.088 0.000 0.877 454 D CB 0.050 40.893 40.800 0.072 0.000 1.187 454 D HN 0.380 nan 8.370 nan 0.000 0.451 455 R N -0.298 120.247 120.500 0.075 0.000 3.728 455 R HA -0.176 4.163 4.340 -0.001 0.000 0.478 455 R C 0.222 176.558 176.300 0.061 0.000 0.932 455 R CA 0.725 56.861 56.100 0.060 0.000 1.317 455 R CB -1.731 28.596 30.300 0.045 0.000 1.987 455 R HN 0.549 nan 8.270 nan 0.000 0.509 456 A N 0.772 123.637 122.820 0.075 0.000 2.409 456 A HA 0.417 4.737 4.320 -0.001 0.000 0.246 456 A C 0.457 178.084 177.584 0.072 0.000 1.099 456 A CA 0.395 52.475 52.037 0.073 0.000 0.789 456 A CB 0.573 19.627 19.000 0.090 0.000 1.053 456 A HN 0.059 nan 8.150 nan 0.000 0.503 457 V N 1.277 121.230 119.914 0.064 0.000 2.398 457 V HA 0.291 4.410 4.120 -0.001 0.000 0.282 457 V C -0.666 175.466 176.094 0.063 0.000 1.014 457 V CA -0.386 61.949 62.300 0.058 0.000 0.838 457 V CB 1.364 33.213 31.823 0.042 0.000 1.018 457 V HN 0.587 nan 8.190 nan 0.000 0.432 458 V N 4.637 124.598 119.914 0.077 0.000 2.288 458 V HA 0.390 4.509 4.120 -0.001 0.000 0.266 458 V C 0.188 176.320 176.094 0.064 0.000 1.048 458 V CA -0.317 62.032 62.300 0.081 0.000 0.842 458 V CB 1.090 32.986 31.823 0.121 0.000 1.064 458 V HN 0.920 nan 8.190 nan 0.000 0.472 459 E N 4.881 125.111 120.200 0.049 0.000 2.158 459 E HA 0.293 4.642 4.350 -0.001 0.000 0.271 459 E C -0.108 176.513 176.600 0.036 0.000 0.911 459 E CA -0.717 55.706 56.400 0.039 0.000 0.767 459 E CB 0.689 30.407 29.700 0.031 0.000 1.120 459 E HN 0.628 nan 8.360 nan 0.000 0.405 460 N N 3.509 122.229 118.700 0.034 0.000 2.689 460 N HA -0.244 4.496 4.740 -0.001 0.000 0.263 460 N C -1.149 174.381 175.510 0.033 0.000 0.987 460 N CA 1.183 54.251 53.050 0.030 0.000 0.782 460 N CB -0.637 37.865 38.487 0.024 0.000 0.903 460 N HN 0.560 nan 8.380 nan 0.000 0.547 461 K N 0.843 121.268 120.400 0.041 0.000 2.443 461 K HA 0.305 4.624 4.320 -0.001 0.000 0.252 461 K C -1.178 175.450 176.600 0.046 0.000 0.933 461 K CA -0.689 55.623 56.287 0.042 0.000 0.792 461 K CB 1.208 33.736 32.500 0.047 0.000 1.185 461 K HN -0.043 nan 8.250 nan 0.000 0.425 462 N N 5.223 123.946 118.700 0.038 0.000 2.511 462 N HA 0.313 5.052 4.740 -0.001 0.000 0.249 462 N C -0.740 174.790 175.510 0.034 0.000 0.971 462 N CA -0.322 52.751 53.050 0.038 0.000 0.938 462 N CB 1.019 39.525 38.487 0.031 0.000 1.131 462 N HN 0.525 nan 8.380 nan 0.000 0.505 463 I N 1.912 122.505 120.570 0.037 0.000 2.365 463 I HA 0.184 4.353 4.170 -0.001 0.000 0.291 463 I C 0.785 176.915 176.117 0.022 0.000 1.004 463 I CA -0.415 60.901 61.300 0.027 0.000 1.311 463 I CB 0.741 38.754 38.000 0.022 0.000 1.401 463 I HN 0.306 nan 8.210 nan 0.000 0.491 464 N N 5.159 123.868 118.700 0.016 0.000 2.235 464 N HA 0.320 5.059 4.740 -0.001 0.000 0.231 464 N C 0.340 175.857 175.510 0.011 0.000 1.177 464 N CA -0.014 53.046 53.050 0.016 0.000 0.874 464 N CB 1.736 40.232 38.487 0.016 0.000 1.097 464 N HN 0.919 nan 8.380 nan 0.000 0.518 465 G N 1.687 110.491 108.800 0.006 0.000 2.331 465 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.402 465 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.402 465 G C -2.275 172.624 174.900 -0.001 0.000 1.275 465 G CA -0.588 44.513 45.100 0.002 0.000 1.003 465 G HN -0.138 nan 8.290 nan 0.000 0.500 466 P HA -0.277 nan 4.420 nan 0.000 0.220 466 P C 1.622 178.922 177.300 -0.000 0.000 1.155 466 P CA 2.601 65.699 63.100 -0.004 0.000 0.880 466 P CB -0.349 31.348 31.700 -0.006 0.000 0.790 467 E N 0.027 120.229 120.200 0.002 0.000 2.113 467 E HA -0.201 4.148 4.350 -0.001 0.000 0.210 467 E C 0.762 177.366 176.600 0.007 0.000 1.040 467 E CA 1.099 57.501 56.400 0.005 0.000 0.847 467 E CB -0.911 28.793 29.700 0.006 0.000 0.755 467 E HN 0.336 nan 8.360 nan 0.000 0.459 468 D N 0.000 120.405 120.400 0.008 0.000 6.856 468 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 468 D CA 0.000 54.007 54.000 0.012 0.000 0.868 468 D CB 0.000 40.809 40.800 0.015 0.000 0.688 468 D HN 0.000 nan 8.370 nan 0.000 0.683