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 1h65_1_B DATA FIRST_RESID 7 DATA SEQUENCE TVREWSGINT FAPATQTKLL ELLGNLKQED VNSLTILVXG KGGVGKSSTV DATA SEQUENCE NSIIGERVVS ISPFQSEGPR PVXVSRSRAG FTLNIIDTPG LIEGGYINDX DATA SEQUENCE ALNIIKSFLL DKTIDVLLYV DRLDAYRVDN LDKLVAKAIT DSFGKGIWNK DATA SEQUENCE AIVALTHAQF SPPDGLPYDE FFSKRSEALL QVVRSGASLK KDAQASDIPV DATA SEQUENCE VLIENSGRCN KNDSDEKVLP NGIAWIPHLV QTITEVALNK SESIFVDKNL DATA SEQUENCE IDKLAA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.684 174.700 -0.026 0.000 1.109 7 T CA 0.000 62.092 62.100 -0.013 0.000 1.349 7 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 8 V N 3.576 123.473 119.914 -0.027 0.000 2.809 8 V HA 0.664 4.784 4.120 -0.000 0.000 0.290 8 V C -2.032 174.048 176.094 -0.024 0.000 1.305 8 V CA -0.649 61.628 62.300 -0.039 0.000 0.939 8 V CB 1.735 33.530 31.823 -0.047 0.000 1.081 8 V HN 0.642 nan 8.190 nan 0.000 0.439 9 R N 3.943 124.429 120.500 -0.023 0.000 2.922 9 R HA 0.675 5.015 4.340 -0.000 0.000 0.256 9 R C -0.754 175.559 176.300 0.022 0.000 1.138 9 R CA -0.924 55.177 56.100 0.000 0.000 0.995 9 R CB 1.111 31.413 30.300 0.004 0.000 1.226 9 R HN 0.573 nan 8.270 nan 0.000 0.481 10 E N 0.774 121.003 120.200 0.049 0.000 2.415 10 E HA -0.084 4.266 4.350 -0.000 0.000 0.262 10 E C -0.474 176.224 176.600 0.163 0.000 1.038 10 E CA 0.252 56.710 56.400 0.097 0.000 0.921 10 E CB 0.456 30.201 29.700 0.075 0.000 0.950 10 E HN 0.436 nan 8.360 nan 0.000 0.438 11 W N 4.386 125.686 121.300 -0.000 0.000 1.564 11 W HA 0.003 4.663 4.660 -0.000 0.000 0.448 11 W C 1.002 177.485 176.519 -0.061 0.000 0.601 11 W CA -0.442 56.896 57.345 -0.011 0.000 2.326 11 W CB -1.139 28.334 29.460 0.022 0.000 1.355 11 W HN 0.410 nan 8.180 nan 0.000 0.382 12 S N -0.725 115.088 115.700 0.190 0.000 2.440 12 S HA -0.175 4.295 4.470 -0.000 0.000 0.238 12 S C 2.120 176.697 174.600 -0.038 0.000 1.010 12 S CA 1.364 59.590 58.200 0.045 0.000 0.972 12 S CB -0.601 62.617 63.200 0.029 0.000 0.774 12 S HN 0.381 nan 8.310 nan 0.000 0.501 13 G N 1.855 110.690 108.800 0.059 0.000 2.470 13 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.220 13 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.220 13 G C 1.284 175.782 174.900 -0.670 0.000 1.121 13 G CA 0.788 45.814 45.100 -0.124 0.000 0.766 13 G HN 0.608 nan 8.290 nan 0.000 0.553 14 I N 0.850 120.981 120.570 -0.732 0.000 2.423 14 I HA -0.208 3.962 4.170 -0.000 0.000 0.254 14 I C 2.243 177.906 176.117 -0.757 0.000 1.151 14 I CA 0.994 61.662 61.300 -1.053 0.000 1.421 14 I CB -0.309 37.228 38.000 -0.772 0.000 1.079 14 I HN 0.273 nan 8.210 nan 0.000 0.431 15 N N 0.014 118.441 118.700 -0.455 0.000 2.453 15 N HA -0.135 4.605 4.740 -0.000 0.000 0.183 15 N C 1.693 177.058 175.510 -0.242 0.000 1.041 15 N CA 1.418 54.308 53.050 -0.267 0.000 0.900 15 N CB -0.026 38.365 38.487 -0.160 0.000 0.961 15 N HN 0.480 nan 8.380 nan 0.000 0.443 16 T N -1.795 112.537 114.554 -0.372 0.000 3.088 16 T HA 0.048 4.398 4.350 -0.000 0.000 0.259 16 T C 0.505 175.212 174.700 0.012 0.000 1.122 16 T CA 0.051 62.044 62.100 -0.179 0.000 1.095 16 T CB -0.340 68.442 68.868 -0.142 0.000 0.930 16 T HN 0.018 nan 8.240 nan 0.000 0.508 17 F N 1.660 121.558 119.950 -0.087 0.000 2.370 17 F HA 0.631 5.157 4.527 -0.000 0.000 0.324 17 F C 1.170 176.909 175.800 -0.101 0.000 1.116 17 F CA -1.661 56.271 58.000 -0.113 0.000 1.123 17 F CB 0.625 39.526 39.000 -0.165 0.000 1.238 17 F HN 0.068 nan 8.300 nan 0.000 0.536 18 A N 2.541 125.423 122.820 0.102 0.000 2.477 18 A HA 0.213 4.532 4.320 -0.000 0.000 0.246 18 A C -1.754 175.835 177.584 0.008 0.000 1.078 18 A CA -1.261 50.789 52.037 0.022 0.000 0.770 18 A CB 0.011 19.001 19.000 -0.016 0.000 1.011 18 A HN 0.543 nan 8.150 nan 0.000 0.494 19 P HA -0.311 nan 4.420 nan 0.000 0.220 19 P C 1.673 178.954 177.300 -0.032 0.000 1.155 19 P CA 2.756 65.842 63.100 -0.024 0.000 0.880 19 P CB 0.152 31.837 31.700 -0.025 0.000 0.790 20 A N -1.625 121.174 122.820 -0.035 0.000 1.933 20 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 20 A C 2.255 179.802 177.584 -0.061 0.000 1.175 20 A CA 2.406 54.416 52.037 -0.046 0.000 0.628 20 A CB -1.717 17.256 19.000 -0.046 0.000 0.814 20 A HN 0.178 nan 8.150 nan 0.000 0.444 21 T N -0.108 114.405 114.554 -0.069 0.000 2.851 21 T HA -0.109 4.241 4.350 -0.000 0.000 0.262 21 T C 2.059 176.718 174.700 -0.069 0.000 1.043 21 T CA 1.486 63.523 62.100 -0.106 0.000 1.140 21 T CB -0.221 68.544 68.868 -0.172 0.000 0.872 21 T HN 0.637 nan 8.240 nan 0.000 0.446 22 Q N 0.570 120.359 119.800 -0.018 0.000 2.096 22 Q HA -0.109 4.231 4.340 -0.000 0.000 0.204 22 Q C 2.540 178.491 176.000 -0.080 0.000 0.982 22 Q CA 1.585 57.364 55.803 -0.041 0.000 0.850 22 Q CB -0.531 28.172 28.738 -0.058 0.000 0.901 22 Q HN 0.409 nan 8.270 nan 0.000 0.422 23 T N 1.351 115.865 114.554 -0.067 0.000 2.746 23 T HA -0.144 4.205 4.350 -0.000 0.000 0.267 23 T C 1.648 176.304 174.700 -0.074 0.000 1.039 23 T CA 1.420 63.481 62.100 -0.065 0.000 1.142 23 T CB -0.082 68.755 68.868 -0.052 0.000 0.866 23 T HN 0.254 nan 8.240 nan 0.000 0.444 24 K N 0.738 121.091 120.400 -0.079 0.000 2.025 24 K HA 0.072 4.392 4.320 -0.000 0.000 0.207 24 K C 2.291 178.830 176.600 -0.102 0.000 1.049 24 K CA 0.889 57.126 56.287 -0.084 0.000 0.933 24 K CB -0.393 32.054 32.500 -0.088 0.000 0.714 24 K HN 0.225 nan 8.250 nan 0.000 0.438 25 L N 1.375 122.525 121.223 -0.121 0.000 2.046 25 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 25 L C 2.043 178.818 176.870 -0.158 0.000 1.077 25 L CA 1.192 55.941 54.840 -0.151 0.000 0.747 25 L CB -0.105 41.843 42.059 -0.185 0.000 0.896 25 L HN 0.171 nan 8.230 nan 0.000 0.432 26 L N -0.347 120.793 121.223 -0.138 0.000 2.083 26 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 26 L C 2.587 179.399 176.870 -0.096 0.000 1.083 26 L CA 1.576 56.345 54.840 -0.117 0.000 0.752 26 L CB -0.662 41.341 42.059 -0.093 0.000 0.899 26 L HN 0.432 nan 8.230 nan 0.000 0.433 27 E N 0.771 120.920 120.200 -0.086 0.000 2.110 27 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 27 E C 2.325 178.875 176.600 -0.084 0.000 0.988 27 E CA 1.028 57.385 56.400 -0.072 0.000 0.804 27 E CB 0.032 29.696 29.700 -0.061 0.000 0.745 27 E HN 0.484 nan 8.360 nan 0.000 0.458 28 L N 0.570 121.730 121.223 -0.105 0.000 2.072 28 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 28 L C 2.602 179.365 176.870 -0.177 0.000 1.079 28 L CA 0.663 55.430 54.840 -0.122 0.000 0.752 28 L CB -0.341 41.645 42.059 -0.121 0.000 0.906 28 L HN 0.215 nan 8.230 nan 0.000 0.436 29 L N -0.309 120.784 121.223 -0.216 0.000 2.127 29 L HA -0.151 4.189 4.340 -0.000 0.000 0.211 29 L C 2.584 179.344 176.870 -0.182 0.000 1.089 29 L CA 1.339 55.986 54.840 -0.321 0.000 0.757 29 L CB -1.086 40.837 42.059 -0.227 0.000 0.899 29 L HN 0.358 nan 8.230 nan 0.000 0.434 30 G N -0.404 108.336 108.800 -0.101 0.000 2.403 30 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 30 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 30 G C 1.369 176.246 174.900 -0.038 0.000 1.154 30 G CA 0.236 45.308 45.100 -0.046 0.000 0.784 30 G HN 0.320 nan 8.290 nan 0.000 0.538 31 N N 0.518 119.184 118.700 -0.057 0.000 2.223 31 N HA -0.022 4.718 4.740 -0.000 0.000 0.185 31 N C 2.188 177.683 175.510 -0.026 0.000 1.016 31 N CA 0.571 53.597 53.050 -0.039 0.000 0.863 31 N CB -0.125 38.334 38.487 -0.047 0.000 0.983 31 N HN 0.295 nan 8.380 nan 0.000 0.429 32 L N 1.221 122.412 121.223 -0.053 0.000 2.023 32 L HA -0.082 4.257 4.340 -0.000 0.000 0.205 32 L C 2.235 179.146 176.870 0.068 0.000 1.073 32 L CA 0.999 55.837 54.840 -0.003 0.000 0.745 32 L CB -0.260 41.747 42.059 -0.087 0.000 0.900 32 L HN -0.036 nan 8.230 nan 0.000 0.435 33 K N 0.278 120.724 120.400 0.076 0.000 2.113 33 K HA -0.226 4.094 4.320 -0.000 0.000 0.208 33 K C 1.980 178.617 176.600 0.061 0.000 1.047 33 K CA 1.479 57.828 56.287 0.104 0.000 0.928 33 K CB -0.454 32.105 32.500 0.098 0.000 0.716 33 K HN 0.502 nan 8.250 nan 0.000 0.446 34 Q N 0.450 120.271 119.800 0.036 0.000 2.291 34 Q HA -0.082 4.258 4.340 -0.000 0.000 0.205 34 Q C 0.944 176.960 176.000 0.027 0.000 0.970 34 Q CA 0.684 56.502 55.803 0.025 0.000 0.876 34 Q CB 0.160 28.905 28.738 0.012 0.000 0.935 34 Q HN 0.228 nan 8.270 nan 0.000 0.455 35 E N 0.601 120.821 120.200 0.035 0.000 2.403 35 E HA -0.018 4.332 4.350 -0.000 0.000 0.188 35 E C -0.621 176.006 176.600 0.044 0.000 1.056 35 E CA 0.166 56.587 56.400 0.035 0.000 0.892 35 E CB 0.365 30.086 29.700 0.035 0.000 1.049 35 E HN 0.215 nan 8.360 nan 0.000 0.465 36 D N -0.553 119.877 120.400 0.050 0.000 3.041 36 D HA -0.142 4.498 4.640 -0.000 0.000 0.220 36 D C -0.474 175.865 176.300 0.065 0.000 1.157 36 D CA 0.507 54.535 54.000 0.048 0.000 0.876 36 D CB -1.673 39.145 40.800 0.030 0.000 1.107 36 D HN 0.038 nan 8.370 nan 0.000 0.422 37 V N 1.621 121.598 119.914 0.105 0.000 2.293 37 V HA 0.219 4.339 4.120 -0.000 0.000 0.275 37 V C 1.141 177.385 176.094 0.249 0.000 1.021 37 V CA -0.626 61.766 62.300 0.152 0.000 0.815 37 V CB 1.416 33.351 31.823 0.187 0.000 1.025 37 V HN 0.087 nan 8.190 nan 0.000 0.448 38 N N 2.403 121.170 118.700 0.113 0.000 2.373 38 N HA 0.044 4.784 4.740 -0.000 0.000 0.181 38 N C 0.674 175.945 175.510 -0.399 0.000 1.082 38 N CA 0.403 53.478 53.050 0.043 0.000 0.885 38 N CB 0.965 39.450 38.487 -0.004 0.000 0.977 38 N HN 0.710 nan 8.380 nan 0.000 0.462 39 S N -0.299 115.149 115.700 -0.420 0.000 2.607 39 S HA 0.699 5.169 4.470 -0.000 0.000 0.273 39 S C -1.474 172.945 174.600 -0.302 0.000 1.148 39 S CA -0.750 57.028 58.200 -0.703 0.000 0.833 39 S CB 2.099 65.073 63.200 -0.376 0.000 1.130 39 S HN -0.056 nan 8.310 nan 0.000 0.470 40 L N 0.639 121.730 121.223 -0.221 0.000 2.465 40 L HA 0.762 5.102 4.340 -0.000 0.000 0.257 40 L C -0.951 175.918 176.870 -0.001 0.000 0.988 40 L CA 0.065 54.931 54.840 0.043 0.000 0.827 40 L CB 2.408 44.650 42.059 0.306 0.000 1.397 40 L HN 1.004 nan 8.230 nan 0.000 0.410 41 T N 3.686 118.248 114.554 0.015 0.000 2.847 41 T HA 0.650 5.000 4.350 -0.000 0.000 0.291 41 T C -0.483 174.218 174.700 0.003 0.000 0.998 41 T CA -0.141 61.956 62.100 -0.004 0.000 0.967 41 T CB 0.582 69.441 68.868 -0.016 0.000 0.954 41 T HN 0.293 nan 8.240 nan 0.000 0.441 42 I N 3.812 124.386 120.570 0.006 0.000 2.359 42 I HA 0.445 4.615 4.170 -0.000 0.000 0.294 42 I C -0.654 175.450 176.117 -0.022 0.000 0.987 42 I CA -1.020 60.282 61.300 0.002 0.000 1.225 42 I CB 1.553 39.572 38.000 0.031 0.000 1.366 42 I HN 0.313 nan 8.210 nan 0.000 0.466 43 L N 8.569 129.758 121.223 -0.057 0.000 2.287 43 L HA 0.590 4.930 4.340 -0.000 0.000 0.287 43 L C -0.426 176.399 176.870 -0.076 0.000 1.022 43 L CA -0.119 54.669 54.840 -0.087 0.000 0.814 43 L CB 1.367 43.316 42.059 -0.184 0.000 1.217 43 L HN 0.322 nan 8.230 nan 0.000 0.420 47 K N -0.723 119.578 120.400 -0.166 0.000 2.233 47 K HA 0.506 4.826 4.320 -0.000 0.000 0.239 47 K C 0.645 177.204 176.600 -0.069 0.000 1.064 47 K CA 0.186 56.430 56.287 -0.073 0.000 0.884 47 K CB 0.426 32.898 32.500 -0.048 0.000 1.166 47 K HN 0.609 nan 8.250 nan 0.000 0.512 48 G N -1.358 107.417 108.800 -0.040 0.000 2.377 48 G HA2 0.432 4.392 3.960 -0.000 0.000 0.299 48 G HA3 0.432 4.392 3.960 -0.000 0.000 0.299 48 G C 0.418 175.296 174.900 -0.037 0.000 1.150 48 G CA -0.066 45.013 45.100 -0.035 0.000 0.847 48 G HN 0.703 nan 8.290 nan 0.000 0.501 49 G N -0.493 108.285 108.800 -0.036 0.000 2.160 49 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.244 49 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.244 49 G C 0.839 175.720 174.900 -0.032 0.000 1.022 49 G CA 0.936 46.017 45.100 -0.033 0.000 0.741 49 G HN 1.913 nan 8.290 nan 0.000 0.508 50 V N -3.526 116.366 119.914 -0.037 0.000 3.621 50 V HA 0.667 4.787 4.120 -0.000 0.000 0.285 50 V C 1.733 177.837 176.094 0.016 0.000 1.346 50 V CA 1.085 63.365 62.300 -0.034 0.000 1.104 50 V CB 0.221 32.003 31.823 -0.068 0.000 0.913 50 V HN 2.144 nan 8.190 nan 0.000 0.432 51 G N 0.722 109.526 108.800 0.007 0.000 2.154 51 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.186 51 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.186 51 G C 0.636 175.523 174.900 -0.021 0.000 1.000 51 G CA 0.289 45.387 45.100 -0.003 0.000 0.664 51 G HN 0.446 nan 8.290 nan 0.000 0.513 52 K N 0.635 121.017 120.400 -0.030 0.000 2.009 52 K HA -0.066 4.254 4.320 -0.000 0.000 0.210 52 K C 2.590 179.181 176.600 -0.015 0.000 1.049 52 K CA 1.826 58.094 56.287 -0.031 0.000 0.929 52 K CB -0.302 32.166 32.500 -0.053 0.000 0.714 52 K HN 0.315 nan 8.250 nan 0.000 0.440 53 S N 0.971 116.660 115.700 -0.018 0.000 2.368 53 S HA -0.089 4.380 4.470 -0.000 0.000 0.224 53 S C 2.152 176.759 174.600 0.011 0.000 1.029 53 S CA 1.286 59.481 58.200 -0.008 0.000 0.988 53 S CB -0.144 63.047 63.200 -0.015 0.000 0.838 53 S HN 0.214 nan 8.310 nan 0.000 0.462 54 S N 1.444 117.146 115.700 0.004 0.000 2.382 54 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 54 S C 2.097 176.730 174.600 0.055 0.000 1.027 54 S CA 1.504 59.714 58.200 0.015 0.000 0.991 54 S CB -0.685 62.500 63.200 -0.025 0.000 0.823 54 S HN 0.578 nan 8.310 nan 0.000 0.469 55 T N 2.122 116.704 114.554 0.047 0.000 2.746 55 T HA -0.055 4.295 4.350 -0.000 0.000 0.267 55 T C 1.949 176.731 174.700 0.137 0.000 1.039 55 T CA 1.193 63.353 62.100 0.100 0.000 1.142 55 T CB -0.413 68.495 68.868 0.068 0.000 0.866 55 T HN 0.204 nan 8.240 nan 0.000 0.444 56 V N 2.564 122.531 119.914 0.089 0.000 2.343 56 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 56 V C 2.446 178.609 176.094 0.115 0.000 1.051 56 V CA 1.493 63.844 62.300 0.086 0.000 1.036 56 V CB -0.617 31.228 31.823 0.038 0.000 0.654 56 V HN 0.449 nan 8.190 nan 0.000 0.451 57 N N 0.207 118.970 118.700 0.106 0.000 2.120 57 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 57 N C 2.117 177.746 175.510 0.198 0.000 1.024 57 N CA 1.750 54.873 53.050 0.123 0.000 0.852 57 N CB -0.393 38.148 38.487 0.091 0.000 1.003 57 N HN 0.399 nan 8.380 nan 0.000 0.424 58 S N 0.998 116.836 115.700 0.230 0.000 2.368 58 S HA 0.042 4.512 4.470 -0.000 0.000 0.225 58 S C 2.102 176.924 174.600 0.370 0.000 1.030 58 S CA 0.592 58.977 58.200 0.309 0.000 0.999 58 S CB -0.089 63.350 63.200 0.399 0.000 0.844 58 S HN 0.262 nan 8.310 nan 0.000 0.459 59 I N 1.335 122.108 120.570 0.338 0.000 2.202 59 I HA -0.144 4.026 4.170 -0.000 0.000 0.242 59 I C 1.893 178.400 176.117 0.651 0.000 1.091 59 I CA 0.925 62.479 61.300 0.424 0.000 1.368 59 I CB -0.352 37.836 38.000 0.314 0.000 1.058 59 I HN 0.252 nan 8.210 nan 0.000 0.410 60 I N 0.803 121.615 120.570 0.402 0.000 2.394 60 I HA -0.114 4.056 4.170 -0.000 0.000 0.251 60 I C 1.760 178.140 176.117 0.439 0.000 1.136 60 I CA 1.403 62.897 61.300 0.324 0.000 1.425 60 I CB -1.749 36.302 38.000 0.085 0.000 1.079 60 I HN 0.504 nan 8.210 nan 0.000 0.425 61 G N 2.190 111.213 108.800 0.371 0.000 2.171 61 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.238 61 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.238 61 G C 0.039 175.010 174.900 0.118 0.000 1.039 61 G CA 0.449 45.678 45.100 0.216 0.000 0.759 61 G HN 0.623 nan 8.290 nan 0.000 0.501 62 E N -1.719 118.557 120.200 0.126 0.000 2.392 62 E HA 0.439 4.789 4.350 -0.000 0.000 0.281 62 E C -0.601 176.042 176.600 0.072 0.000 1.088 62 E CA -1.309 55.139 56.400 0.079 0.000 0.850 62 E CB 0.701 30.435 29.700 0.057 0.000 1.267 62 E HN 0.124 nan 8.360 nan 0.000 0.438 63 R N 1.561 122.093 120.500 0.053 0.000 2.429 63 R HA 0.142 4.482 4.340 -0.000 0.000 0.302 63 R C 0.879 177.197 176.300 0.030 0.000 1.268 63 R CA 0.232 56.358 56.100 0.043 0.000 1.090 63 R CB 0.383 30.704 30.300 0.035 0.000 1.102 63 R HN 0.499 nan 8.270 nan 0.000 0.522 64 V N 0.038 119.968 119.914 0.028 0.000 3.431 64 V HA 0.106 4.226 4.120 -0.000 0.000 0.253 64 V C 0.721 176.818 176.094 0.005 0.000 1.184 64 V CA -0.077 62.232 62.300 0.014 0.000 1.104 64 V CB 0.372 32.199 31.823 0.007 0.000 0.799 64 V HN 0.247 nan 8.190 nan 0.000 0.462 65 V N -2.093 117.826 119.914 0.007 0.000 2.769 65 V HA 0.730 4.849 4.120 -0.000 0.000 0.312 65 V C -0.100 175.993 176.094 -0.001 0.000 1.061 65 V CA -0.571 61.726 62.300 -0.004 0.000 0.931 65 V CB 1.379 33.195 31.823 -0.012 0.000 1.010 65 V HN 0.144 nan 8.190 nan 0.000 0.433 66 S N 3.971 119.668 115.700 -0.006 0.000 2.565 66 S HA 0.613 5.082 4.470 -0.000 0.000 0.276 66 S C 0.131 174.727 174.600 -0.008 0.000 1.326 66 S CA -0.391 57.807 58.200 -0.002 0.000 1.045 66 S CB 0.563 63.763 63.200 -0.001 0.000 0.918 66 S HN 0.898 nan 8.310 nan 0.000 0.505 67 I N -0.103 120.463 120.570 -0.007 0.000 2.783 67 I HA 0.661 4.830 4.170 -0.000 0.000 0.312 67 I C 0.087 176.188 176.117 -0.025 0.000 0.988 67 I CA -0.763 60.524 61.300 -0.022 0.000 1.182 67 I CB 1.660 39.641 38.000 -0.031 0.000 1.368 67 I HN 0.536 nan 8.210 nan 0.000 0.511 68 S N 2.166 117.840 115.700 -0.043 0.000 2.130 68 S HA 0.443 4.913 4.470 -0.000 0.000 0.165 68 S C -1.499 173.034 174.600 -0.112 0.000 1.677 68 S CA -0.806 57.368 58.200 -0.043 0.000 1.227 68 S CB 0.336 63.524 63.200 -0.020 0.000 1.115 68 S HN 0.753 nan 8.310 nan 0.000 0.452 69 P HA 0.199 nan 4.420 nan 0.000 0.231 69 P C 0.133 176.999 177.300 -0.722 0.000 1.168 69 P CA 0.435 63.208 63.100 -0.545 0.000 0.779 69 P CB -0.106 31.108 31.700 -0.810 0.000 0.844 70 F N -0.622 119.336 119.950 0.013 0.000 2.876 70 F HA 0.245 4.772 4.527 -0.000 0.000 0.344 70 F C 1.193 176.998 175.800 0.009 0.000 1.029 70 F CA -0.481 57.526 58.000 0.012 0.000 1.154 70 F CB 0.576 39.582 39.000 0.011 0.000 1.040 70 F HN -0.080 nan 8.300 nan 0.000 0.576 71 Q N -0.981 118.914 119.800 0.157 0.000 2.782 71 Q HA 0.410 4.750 4.340 -0.000 0.000 0.308 71 Q C -0.887 175.147 176.000 0.055 0.000 0.883 71 Q CA -1.028 54.835 55.803 0.100 0.000 0.755 71 Q CB 1.261 30.061 28.738 0.103 0.000 1.454 71 Q HN -0.143 nan 8.270 nan 0.000 0.452 72 S N 0.904 116.629 115.700 0.042 0.000 2.553 72 S HA -0.041 4.428 4.470 -0.000 0.000 0.293 72 S C -0.303 174.308 174.600 0.018 0.000 1.296 72 S CA 0.312 58.527 58.200 0.025 0.000 1.046 72 S CB 0.042 63.256 63.200 0.025 0.000 0.810 72 S HN 0.431 nan 8.310 nan 0.000 0.505 73 E N 0.628 120.830 120.200 0.004 0.000 2.369 73 E HA 0.415 4.765 4.350 -0.000 0.000 0.255 73 E C 0.846 177.441 176.600 -0.009 0.000 1.172 73 E CA -0.507 55.889 56.400 -0.006 0.000 0.932 73 E CB 0.338 30.026 29.700 -0.019 0.000 1.040 73 E HN 0.664 nan 8.360 nan 0.000 0.454 74 G N 1.407 110.197 108.800 -0.016 0.000 2.491 74 G HA2 0.061 4.020 3.960 -0.000 0.000 0.238 74 G HA3 0.061 4.020 3.960 -0.000 0.000 0.238 74 G C -1.420 173.461 174.900 -0.031 0.000 1.277 74 G CA -0.850 44.237 45.100 -0.021 0.000 0.851 74 G HN 0.417 nan 8.290 nan 0.000 0.573 75 P HA 0.006 nan 4.420 nan 0.000 0.236 75 P C 0.417 177.686 177.300 -0.053 0.000 1.177 75 P CA 0.457 63.539 63.100 -0.031 0.000 0.773 75 P CB 0.550 32.239 31.700 -0.018 0.000 0.878 76 R N 0.672 121.129 120.500 -0.071 0.000 2.393 76 R HA 0.493 4.833 4.340 -0.000 0.000 0.310 76 R C -2.396 173.780 176.300 -0.207 0.000 0.968 76 R CA -2.147 53.882 56.100 -0.117 0.000 0.867 76 R CB 0.564 30.814 30.300 -0.084 0.000 1.124 76 R HN 0.010 nan 8.270 nan 0.000 0.450 77 P HA 0.121 nan 4.420 nan 0.000 0.272 77 P C -0.756 176.160 177.300 -0.639 0.000 1.230 77 P CA -0.296 62.474 63.100 -0.550 0.000 0.788 77 P CB 0.791 31.975 31.700 -0.860 0.000 0.949 81 S N 5.040 120.680 115.700 -0.100 0.000 2.502 81 S HA 0.841 5.310 4.470 -0.000 0.000 0.304 81 S C -0.774 173.723 174.600 -0.172 0.000 1.097 81 S CA -0.941 57.174 58.200 -0.141 0.000 1.045 81 S CB 1.923 65.063 63.200 -0.099 0.000 1.019 81 S HN 0.586 nan 8.310 nan 0.000 0.481 82 R N 1.652 121.992 120.500 -0.266 0.000 2.673 82 R HA 0.598 4.937 4.340 -0.000 0.000 0.281 82 R C -0.823 175.395 176.300 -0.137 0.000 0.991 82 R CA -0.612 55.341 56.100 -0.245 0.000 0.896 82 R CB 1.956 31.948 30.300 -0.514 0.000 1.201 82 R HN 0.807 nan 8.270 nan 0.000 0.457 83 S N 1.369 117.089 115.700 0.034 0.000 2.532 83 S HA 0.838 5.308 4.470 -0.000 0.000 0.301 83 S C -0.552 174.209 174.600 0.268 0.000 1.083 83 S CA -0.839 57.437 58.200 0.127 0.000 1.025 83 S CB 2.641 65.873 63.200 0.053 0.000 1.056 83 S HN 0.519 nan 8.310 nan 0.000 0.494 84 R N 1.187 121.886 120.500 0.331 0.000 2.522 84 R HA 0.581 4.921 4.340 -0.000 0.000 0.273 84 R C -0.185 176.252 176.300 0.228 0.000 1.133 84 R CA 0.545 56.816 56.100 0.286 0.000 0.969 84 R CB 0.463 30.978 30.300 0.359 0.000 1.235 84 R HN 2.041 nan 8.270 nan 0.000 0.433 85 A N 2.669 125.571 122.820 0.137 0.000 2.783 85 A HA 0.038 4.358 4.320 -0.000 0.000 0.292 85 A C 1.350 179.014 177.584 0.133 0.000 1.495 85 A CA 2.027 54.127 52.037 0.105 0.000 0.787 85 A CB -2.130 16.915 19.000 0.075 0.000 1.017 85 A HN 2.437 nan 8.150 nan 0.000 0.516 86 G N -3.415 105.465 108.800 0.135 0.000 2.159 86 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.256 86 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.256 86 G C 0.027 175.033 174.900 0.176 0.000 0.977 86 G CA 0.591 45.765 45.100 0.123 0.000 0.652 86 G HN 2.160 nan 8.290 nan 0.000 0.531 87 F N 1.790 121.786 119.950 0.076 0.000 2.520 87 F HA 0.709 5.236 4.527 -0.000 0.000 0.322 87 F C -0.042 175.812 175.800 0.091 0.000 1.103 87 F CA -0.434 57.618 58.000 0.086 0.000 0.926 87 F CB 2.114 41.183 39.000 0.115 0.000 1.154 87 F HN -0.011 nan 8.300 nan 0.000 0.453 88 T N 7.179 121.308 114.554 -0.709 0.000 2.792 88 T HA 0.466 4.816 4.350 -0.000 0.000 0.280 88 T C -1.261 173.075 174.700 -0.607 0.000 0.990 88 T CA -0.427 61.407 62.100 -0.445 0.000 0.960 88 T CB 1.273 69.960 68.868 -0.303 0.000 0.939 88 T HN 0.552 nan 8.240 nan 0.000 0.439 89 L N 4.254 125.325 121.223 -0.253 0.000 2.282 89 L HA 0.545 4.884 4.340 -0.000 0.000 0.288 89 L C -0.717 176.029 176.870 -0.206 0.000 1.033 89 L CA -0.323 54.425 54.840 -0.153 0.000 0.807 89 L CB 0.751 42.671 42.059 -0.232 0.000 1.209 89 L HN 0.466 nan 8.230 nan 0.000 0.423 90 N N 5.889 124.513 118.700 -0.127 0.000 2.479 90 N HA 0.375 5.115 4.740 -0.000 0.000 0.261 90 N C -1.221 174.257 175.510 -0.053 0.000 0.979 90 N CA -0.284 52.709 53.050 -0.096 0.000 0.930 90 N CB 2.201 40.641 38.487 -0.077 0.000 1.172 90 N HN 0.550 nan 8.380 nan 0.000 0.499 91 I N 3.077 123.614 120.570 -0.054 0.000 2.382 91 I HA 0.455 4.625 4.170 -0.000 0.000 0.286 91 I C -0.914 175.202 176.117 -0.002 0.000 1.002 91 I CA -0.657 60.629 61.300 -0.024 0.000 1.135 91 I CB 0.795 38.776 38.000 -0.030 0.000 1.288 91 I HN 0.378 nan 8.210 nan 0.000 0.448 92 I N 7.080 127.658 120.570 0.013 0.000 2.312 92 I HA 0.309 4.479 4.170 -0.000 0.000 0.290 92 I C -0.373 175.727 176.117 -0.028 0.000 1.008 92 I CA -0.509 60.808 61.300 0.027 0.000 1.226 92 I CB 0.954 39.013 38.000 0.098 0.000 1.371 92 I HN 0.516 nan 8.210 nan 0.000 0.468 93 D N 4.946 125.309 120.400 -0.062 0.000 2.225 93 D HA 0.532 5.172 4.640 -0.000 0.000 0.249 93 D C -0.330 175.896 176.300 -0.123 0.000 1.052 93 D CA 0.082 54.036 54.000 -0.076 0.000 0.909 93 D CB 1.471 42.232 40.800 -0.065 0.000 1.186 93 D HN 0.633 nan 8.370 nan 0.000 0.431 94 T N -0.578 113.915 114.554 -0.101 0.000 2.864 94 T HA 0.674 5.024 4.350 -0.000 0.000 0.299 94 T C -2.894 171.758 174.700 -0.079 0.000 1.166 94 T CA -1.614 60.421 62.100 -0.107 0.000 1.007 94 T CB 1.925 70.747 68.868 -0.076 0.000 1.219 94 T HN 0.175 nan 8.240 nan 0.000 0.506 95 P HA 0.360 nan 4.420 nan 0.000 0.282 95 P C 0.584 177.863 177.300 -0.035 0.000 1.249 95 P CA -0.072 62.999 63.100 -0.047 0.000 0.806 95 P CB 0.491 32.167 31.700 -0.040 0.000 0.984 96 G N 1.747 110.528 108.800 -0.032 0.000 2.474 96 G HA2 0.027 3.986 3.960 -0.000 0.000 0.233 96 G HA3 0.027 3.986 3.960 -0.000 0.000 0.233 96 G C 0.995 175.890 174.900 -0.008 0.000 1.278 96 G CA -0.409 44.673 45.100 -0.030 0.000 0.861 96 G HN 0.517 nan 8.290 nan 0.000 0.567 97 L N 1.397 122.620 121.223 -0.001 0.000 2.558 97 L HA 0.229 4.569 4.340 -0.000 0.000 0.225 97 L C 0.335 177.230 176.870 0.042 0.000 1.128 97 L CA 0.223 55.081 54.840 0.030 0.000 0.868 97 L CB -0.265 41.825 42.059 0.052 0.000 1.006 97 L HN 0.303 nan 8.230 nan 0.000 0.454 98 I N -0.090 120.498 120.570 0.030 0.000 2.569 98 I HA 0.269 4.438 4.170 -0.000 0.000 0.296 98 I C -0.337 175.802 176.117 0.037 0.000 1.028 98 I CA -0.199 61.125 61.300 0.040 0.000 1.082 98 I CB 2.090 40.106 38.000 0.027 0.000 1.264 98 I HN -0.009 nan 8.210 nan 0.000 0.429 99 E N 3.485 123.722 120.200 0.061 0.000 2.923 99 E HA 0.488 4.838 4.350 -0.000 0.000 0.266 99 E C 0.299 176.946 176.600 0.079 0.000 1.157 99 E CA 0.031 56.469 56.400 0.063 0.000 0.795 99 E CB 0.645 30.389 29.700 0.072 0.000 1.454 99 E HN 0.909 nan 8.360 nan 0.000 0.386 100 G N 2.190 111.010 108.800 0.033 0.000 2.833 100 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 100 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 100 G C 0.658 175.517 174.900 -0.068 0.000 1.412 100 G CA -0.132 44.969 45.100 0.001 0.000 0.986 100 G HN 0.725 nan 8.290 nan 0.000 0.556 101 G N -0.456 108.225 108.800 -0.199 0.000 3.735 101 G HA2 0.559 4.519 3.960 -0.000 0.000 0.283 101 G HA3 0.559 4.519 3.960 -0.000 0.000 0.283 101 G C -0.200 174.435 174.900 -0.441 0.000 1.007 101 G CA 0.139 45.034 45.100 -0.342 0.000 0.821 101 G HN 0.614 nan 8.290 nan 0.000 0.505 102 Y N -0.239 120.067 120.300 0.011 0.000 2.376 102 Y HA 0.491 5.042 4.550 0.000 0.000 0.340 102 Y C -0.034 175.875 175.900 0.014 0.000 0.965 102 Y CA -1.374 56.733 58.100 0.012 0.000 1.078 102 Y CB 2.113 40.578 38.460 0.009 0.000 1.193 102 Y HN -0.043 nan 8.280 nan 0.000 0.452 103 I N 3.732 124.409 120.570 0.177 0.000 2.618 103 I HA 0.030 4.199 4.170 -0.000 0.000 0.284 103 I C 0.065 176.243 176.117 0.102 0.000 1.146 103 I CA 0.172 61.539 61.300 0.112 0.000 1.425 103 I CB 0.253 38.307 38.000 0.091 0.000 1.383 103 I HN 0.590 nan 8.210 nan 0.000 0.562 104 N N 6.004 124.748 118.700 0.074 0.000 2.602 104 N HA 0.132 4.872 4.740 -0.000 0.000 0.238 104 N C -0.636 174.895 175.510 0.035 0.000 1.084 104 N CA -0.235 52.845 53.050 0.051 0.000 0.952 104 N CB -0.060 38.452 38.487 0.041 0.000 1.244 104 N HN 0.640 nan 8.380 nan 0.000 0.512 108 L N 1.716 122.956 121.223 0.028 0.000 2.012 108 L HA -0.067 4.272 4.340 -0.000 0.000 0.210 108 L C 1.507 178.392 176.870 0.025 0.000 1.073 108 L CA 3.059 57.922 54.840 0.039 0.000 0.748 108 L CB -0.741 41.336 42.059 0.030 0.000 0.891 108 L HN 0.527 nan 8.230 nan 0.000 0.431 109 N N -0.978 117.727 118.700 0.008 0.000 2.409 109 N HA -0.010 4.730 4.740 -0.000 0.000 0.179 109 N C 1.821 177.345 175.510 0.023 0.000 1.032 109 N CA 1.081 54.130 53.050 -0.002 0.000 0.898 109 N CB -0.108 38.371 38.487 -0.012 0.000 0.971 109 N HN 0.367 nan 8.380 nan 0.000 0.441 110 I N 0.362 120.950 120.570 0.031 0.000 2.315 110 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 110 I C 1.645 177.814 176.117 0.086 0.000 1.117 110 I CA 0.893 62.220 61.300 0.045 0.000 1.404 110 I CB -0.096 37.915 38.000 0.019 0.000 1.071 110 I HN 0.147 nan 8.210 nan 0.000 0.419 111 I N 0.660 121.282 120.570 0.086 0.000 2.202 111 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 111 I C 2.497 178.752 176.117 0.230 0.000 1.091 111 I CA 1.419 62.807 61.300 0.147 0.000 1.368 111 I CB -0.393 37.696 38.000 0.148 0.000 1.058 111 I HN 0.134 nan 8.210 nan 0.000 0.410 112 K N 0.526 121.024 120.400 0.162 0.000 2.032 112 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 112 K C 2.325 178.983 176.600 0.097 0.000 1.048 112 K CA 1.841 58.195 56.287 0.112 0.000 0.927 112 K CB -0.255 32.205 32.500 -0.067 0.000 0.712 112 K HN 0.207 nan 8.250 nan 0.000 0.441 113 S N 0.881 116.631 115.700 0.083 0.000 2.368 113 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 113 S C 1.624 176.281 174.600 0.095 0.000 1.030 113 S CA 1.163 59.402 58.200 0.065 0.000 0.999 113 S CB -0.329 62.908 63.200 0.061 0.000 0.844 113 S HN 0.315 nan 8.310 nan 0.000 0.459 114 F N 1.725 121.680 119.950 0.008 0.000 2.293 114 F HA 0.100 4.627 4.527 -0.001 0.000 0.300 114 F C 1.420 177.220 175.800 -0.000 0.000 1.086 114 F CA 0.967 58.969 58.000 0.003 0.000 1.375 114 F CB -0.090 38.913 39.000 0.005 0.000 1.045 114 F HN 0.082 nan 8.300 nan 0.000 0.516 115 L N 0.441 121.731 121.223 0.110 0.000 2.592 115 L HA 0.111 4.451 4.340 -0.000 0.000 0.227 115 L C 0.304 177.126 176.870 -0.081 0.000 1.127 115 L CA -0.258 54.595 54.840 0.021 0.000 0.884 115 L CB -0.363 41.797 42.059 0.167 0.000 1.065 115 L HN -0.024 nan 8.230 nan 0.000 0.457 116 L N 1.136 122.300 121.223 -0.099 0.000 2.513 116 L HA -0.048 4.291 4.340 -0.000 0.000 0.272 116 L C 0.332 177.087 176.870 -0.192 0.000 1.187 116 L CA 0.268 55.022 54.840 -0.144 0.000 0.895 116 L CB 0.104 42.104 42.059 -0.099 0.000 1.147 116 L HN 0.248 nan 8.230 nan 0.000 0.483 117 D N 1.491 121.717 120.400 -0.289 0.000 2.981 117 D HA -0.169 4.470 4.640 -0.000 0.000 0.223 117 D C -0.113 176.134 176.300 -0.089 0.000 1.151 117 D CA 1.150 55.022 54.000 -0.212 0.000 0.827 117 D CB -0.588 40.185 40.800 -0.044 0.000 1.101 117 D HN 0.534 nan 8.370 nan 0.000 0.426 118 K N -0.810 119.479 120.400 -0.185 0.000 2.352 118 K HA 0.663 4.983 4.320 -0.000 0.000 0.240 118 K C -0.211 176.401 176.600 0.021 0.000 1.017 118 K CA -0.628 55.631 56.287 -0.048 0.000 0.851 118 K CB 1.822 34.259 32.500 -0.105 0.000 1.261 118 K HN -0.179 nan 8.250 nan 0.000 0.451 119 T N 1.425 116.035 114.554 0.092 0.000 2.824 119 T HA 0.448 4.798 4.350 -0.000 0.000 0.282 119 T C -0.155 174.559 174.700 0.023 0.000 0.993 119 T CA -0.599 61.578 62.100 0.128 0.000 0.967 119 T CB 0.605 69.575 68.868 0.169 0.000 0.960 119 T HN 0.323 nan 8.240 nan 0.000 0.441 120 I N 3.206 123.768 120.570 -0.012 0.000 2.291 120 I HA 0.219 4.389 4.170 -0.000 0.000 0.290 120 I C 0.592 176.686 176.117 -0.038 0.000 1.050 120 I CA -0.431 60.824 61.300 -0.074 0.000 1.245 120 I CB 0.976 38.863 38.000 -0.189 0.000 1.405 120 I HN 0.663 nan 8.210 nan 0.000 0.478 121 D N 4.652 125.042 120.400 -0.016 0.000 2.216 121 D HA 0.079 4.719 4.640 -0.000 0.000 0.208 121 D C 0.382 176.682 176.300 0.001 0.000 0.960 121 D CA 1.245 55.250 54.000 0.009 0.000 0.861 121 D CB 0.867 41.688 40.800 0.036 0.000 0.985 121 D HN 0.190 nan 8.370 nan 0.000 0.493 122 V N 1.350 121.256 119.914 -0.013 0.000 2.808 122 V HA 0.268 4.388 4.120 -0.000 0.000 0.308 122 V C -1.091 174.972 176.094 -0.051 0.000 1.099 122 V CA -1.007 61.287 62.300 -0.011 0.000 0.920 122 V CB 2.953 34.794 31.823 0.029 0.000 1.014 122 V HN -0.068 nan 8.190 nan 0.000 0.425 123 L N 5.411 126.594 121.223 -0.067 0.000 2.298 123 L HA 0.690 5.029 4.340 -0.000 0.000 0.284 123 L C -1.090 175.774 176.870 -0.010 0.000 1.013 123 L CA -0.258 54.518 54.840 -0.106 0.000 0.824 123 L CB 1.254 43.174 42.059 -0.232 0.000 1.221 123 L HN 0.596 nan 8.230 nan 0.000 0.418 124 L N 6.189 127.418 121.223 0.009 0.000 2.272 124 L HA 0.362 4.702 4.340 -0.000 0.000 0.284 124 L C -1.202 175.721 176.870 0.087 0.000 1.045 124 L CA -0.096 54.786 54.840 0.069 0.000 0.842 124 L CB 0.502 42.595 42.059 0.056 0.000 1.224 124 L HN 0.653 nan 8.230 nan 0.000 0.430 125 Y N 4.795 125.126 120.300 0.052 0.000 2.452 125 Y HA 0.485 5.034 4.550 -0.000 0.000 0.348 125 Y C -0.408 175.538 175.900 0.078 0.000 0.985 125 Y CA -0.362 57.789 58.100 0.084 0.000 1.214 125 Y CB 0.652 39.225 38.460 0.189 0.000 1.136 125 Y HN 0.323 nan 8.280 nan 0.000 0.523 126 V N 6.499 126.306 119.914 -0.178 0.000 2.481 126 V HA 0.399 4.518 4.120 -0.000 0.000 0.286 126 V C -0.253 175.768 176.094 -0.121 0.000 1.042 126 V CA -0.509 61.744 62.300 -0.079 0.000 0.928 126 V CB 1.499 33.278 31.823 -0.074 0.000 0.986 126 V HN 0.769 nan 8.190 nan 0.000 0.462 127 D N 1.967 122.370 120.400 0.004 0.000 2.643 127 D HA 0.435 5.075 4.640 -0.000 0.000 0.283 127 D C -0.884 175.406 176.300 -0.017 0.000 1.242 127 D CA -0.776 53.223 54.000 -0.001 0.000 0.863 127 D CB 2.459 43.313 40.800 0.090 0.000 1.382 127 D HN 0.402 nan 8.370 nan 0.000 0.444 128 R N 0.834 121.286 120.500 -0.080 0.000 2.486 128 R HA 0.305 4.645 4.340 -0.000 0.000 0.286 128 R C 0.970 177.176 176.300 -0.157 0.000 0.999 128 R CA -0.632 55.376 56.100 -0.153 0.000 0.993 128 R CB 1.659 31.752 30.300 -0.346 0.000 1.084 128 R HN 0.257 nan 8.270 nan 0.000 0.487 129 L N 2.035 123.168 121.223 -0.149 0.000 2.072 129 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 129 L C 0.763 177.452 176.870 -0.301 0.000 1.079 129 L CA 1.789 56.564 54.840 -0.108 0.000 0.752 129 L CB -0.192 41.836 42.059 -0.052 0.000 0.906 129 L HN 0.668 nan 8.230 nan 0.000 0.436 130 D N 0.514 120.528 120.400 -0.643 0.000 3.032 130 D HA 0.270 4.910 4.640 -0.000 0.000 0.241 130 D C 0.040 175.786 176.300 -0.923 0.000 1.196 130 D CA 0.283 53.675 54.000 -1.014 0.000 0.927 130 D CB -0.343 39.828 40.800 -1.048 0.000 1.129 130 D HN 0.328 nan 8.370 nan 0.000 0.458 131 A N 0.369 122.729 122.820 -0.768 0.000 2.365 131 A HA 0.554 4.873 4.320 -0.000 0.000 0.318 131 A C -0.764 176.419 177.584 -0.667 0.000 1.091 131 A CA -0.886 50.771 52.037 -0.633 0.000 0.763 131 A CB 0.959 19.774 19.000 -0.309 0.000 1.248 131 A HN 0.259 nan 8.150 nan 0.000 0.442 132 Y N 0.791 121.095 120.300 0.007 0.000 2.500 132 Y HA 0.305 4.854 4.550 -0.000 0.000 0.246 132 Y C 0.782 176.671 175.900 -0.017 0.000 1.146 132 Y CA -0.273 57.839 58.100 0.021 0.000 1.230 132 Y CB 0.556 39.056 38.460 0.065 0.000 1.214 132 Y HN 0.450 nan 8.280 nan 0.000 0.526 133 R N 0.530 121.069 120.500 0.065 0.000 2.744 133 R HA 0.730 5.070 4.340 -0.000 0.000 0.279 133 R C -1.561 174.731 176.300 -0.014 0.000 0.977 133 R CA -0.955 55.163 56.100 0.030 0.000 0.906 133 R CB 2.630 32.955 30.300 0.042 0.000 1.197 133 R HN -0.180 nan 8.270 nan 0.000 0.463 134 V N 2.272 122.173 119.914 -0.022 0.000 2.686 134 V HA 0.364 4.484 4.120 -0.000 0.000 0.306 134 V C -0.639 175.439 176.094 -0.026 0.000 1.065 134 V CA -0.778 61.504 62.300 -0.030 0.000 0.894 134 V CB 2.103 33.897 31.823 -0.048 0.000 1.004 134 V HN 0.946 nan 8.190 nan 0.000 0.424 135 D N 1.691 122.079 120.400 -0.021 0.000 2.867 135 D HA 0.185 4.824 4.640 -0.000 0.000 0.308 135 D C 0.825 177.114 176.300 -0.019 0.000 1.202 135 D CA -0.666 53.321 54.000 -0.022 0.000 1.035 135 D CB 0.510 41.298 40.800 -0.021 0.000 1.427 135 D HN 0.255 nan 8.370 nan 0.000 0.570 136 N N -0.832 117.856 118.700 -0.020 0.000 2.192 136 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 136 N C 1.744 177.252 175.510 -0.004 0.000 1.013 136 N CA 0.817 53.858 53.050 -0.015 0.000 0.863 136 N CB -0.003 38.474 38.487 -0.017 0.000 0.990 136 N HN 0.365 nan 8.380 nan 0.000 0.430 137 L N 0.668 121.887 121.223 -0.007 0.000 2.046 137 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 137 L C 1.880 178.771 176.870 0.035 0.000 1.077 137 L CA 1.155 55.998 54.840 0.005 0.000 0.747 137 L CB -0.548 41.505 42.059 -0.010 0.000 0.896 137 L HN 0.162 nan 8.230 nan 0.000 0.432 138 D N 0.198 120.619 120.400 0.034 0.000 2.117 138 D HA -0.198 4.442 4.640 -0.000 0.000 0.198 138 D C 2.112 178.451 176.300 0.066 0.000 0.982 138 D CA 1.151 55.194 54.000 0.070 0.000 0.828 138 D CB -0.005 40.821 40.800 0.044 0.000 0.967 138 D HN 0.296 nan 8.370 nan 0.000 0.464 139 K N 0.991 121.401 120.400 0.017 0.000 2.097 139 K HA -0.093 4.227 4.320 -0.000 0.000 0.206 139 K C 2.338 178.960 176.600 0.036 0.000 1.049 139 K CA 0.563 56.848 56.287 -0.003 0.000 0.933 139 K CB -0.097 32.389 32.500 -0.024 0.000 0.717 139 K HN 0.087 nan 8.250 nan 0.000 0.442 140 L N 0.651 121.903 121.223 0.049 0.000 2.131 140 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 140 L C 2.317 179.254 176.870 0.111 0.000 1.092 140 L CA 0.623 55.503 54.840 0.067 0.000 0.759 140 L CB -0.267 41.825 42.059 0.054 0.000 0.903 140 L HN 0.039 nan 8.230 nan 0.000 0.435 141 V N -0.049 119.952 119.914 0.145 0.000 2.307 141 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 141 V C 2.752 179.038 176.094 0.319 0.000 1.045 141 V CA 1.767 64.200 62.300 0.222 0.000 1.024 141 V CB -0.781 31.201 31.823 0.267 0.000 0.651 141 V HN 0.468 nan 8.190 nan 0.000 0.449 142 A N -0.093 122.904 122.820 0.295 0.000 1.883 142 A HA -0.291 4.029 4.320 -0.000 0.000 0.217 142 A C 2.344 180.125 177.584 0.328 0.000 1.186 142 A CA 2.330 54.568 52.037 0.335 0.000 0.624 142 A CB -0.546 18.423 19.000 -0.052 0.000 0.822 142 A HN 0.527 nan 8.150 nan 0.000 0.444 143 K N -0.306 120.199 120.400 0.174 0.000 2.032 143 K HA -0.131 4.189 4.320 -0.000 0.000 0.209 143 K C 2.140 178.839 176.600 0.166 0.000 1.048 143 K CA 1.364 57.736 56.287 0.143 0.000 0.927 143 K CB -0.365 32.182 32.500 0.078 0.000 0.712 143 K HN 0.361 nan 8.250 nan 0.000 0.441 144 A N 1.217 124.134 122.820 0.162 0.000 1.933 144 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 144 A C 2.075 179.758 177.584 0.165 0.000 1.175 144 A CA 1.471 53.588 52.037 0.133 0.000 0.628 144 A CB -0.501 18.573 19.000 0.123 0.000 0.814 144 A HN 0.370 nan 8.150 nan 0.000 0.444 145 I N -0.687 120.046 120.570 0.272 0.000 2.252 145 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 145 I C 2.552 178.853 176.117 0.307 0.000 1.102 145 I CA 1.660 63.153 61.300 0.322 0.000 1.385 145 I CB -0.559 37.638 38.000 0.327 0.000 1.064 145 I HN 0.248 nan 8.210 nan 0.000 0.414 146 T N 0.076 114.858 114.554 0.379 0.000 2.746 146 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 146 T C 1.407 176.212 174.700 0.175 0.000 1.039 146 T CA 1.476 63.794 62.100 0.364 0.000 1.142 146 T CB -0.289 68.825 68.868 0.410 0.000 0.866 146 T HN 0.290 nan 8.240 nan 0.000 0.444 147 D N 0.854 121.320 120.400 0.109 0.000 2.312 147 D HA 0.046 4.686 4.640 -0.000 0.000 0.211 147 D C 2.111 178.359 176.300 -0.087 0.000 0.964 147 D CA 0.565 54.578 54.000 0.021 0.000 0.877 147 D CB -0.135 40.675 40.800 0.016 0.000 0.924 147 D HN 0.288 nan 8.370 nan 0.000 0.515 148 S N -0.816 114.782 115.700 -0.170 0.000 2.470 148 S HA 0.104 4.574 4.470 -0.000 0.000 0.222 148 S C 0.888 174.921 174.600 -0.944 0.000 1.024 148 S CA 0.128 57.972 58.200 -0.593 0.000 0.931 148 S CB 0.266 63.001 63.200 -0.775 0.000 0.791 148 S HN 0.217 nan 8.310 nan 0.000 0.513 149 F N 0.596 120.538 119.950 -0.014 0.000 2.899 149 F HA 0.448 4.975 4.527 -0.000 0.000 0.337 149 F C 0.916 176.703 175.800 -0.022 0.000 1.129 149 F CA -0.023 57.955 58.000 -0.038 0.000 1.128 149 F CB 0.622 39.574 39.000 -0.081 0.000 1.154 149 F HN 0.179 nan 8.300 nan 0.000 0.531 150 G N 1.222 110.101 108.800 0.131 0.000 2.705 150 G HA2 -0.197 3.762 3.960 -0.000 0.000 0.686 150 G HA3 -0.197 3.762 3.960 -0.000 0.000 0.686 150 G C 0.392 175.391 174.900 0.164 0.000 1.285 150 G CA -0.661 44.513 45.100 0.123 0.000 0.800 150 G HN 0.173 nan 8.290 nan 0.000 0.611 151 K N 0.730 121.248 120.400 0.196 0.000 2.280 151 K HA -0.073 4.247 4.320 -0.000 0.000 0.202 151 K C 2.702 179.464 176.600 0.270 0.000 1.047 151 K CA 1.295 57.771 56.287 0.316 0.000 0.942 151 K CB -0.165 32.470 32.500 0.224 0.000 0.739 151 K HN 0.795 nan 8.250 nan 0.000 0.457 152 G N 1.865 110.755 108.800 0.149 0.000 2.479 152 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 152 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 152 G C 1.402 176.334 174.900 0.054 0.000 1.115 152 G CA 0.192 45.356 45.100 0.107 0.000 0.757 152 G HN 0.282 nan 8.290 nan 0.000 0.560 153 I N -0.905 119.645 120.570 -0.034 0.000 2.454 153 I HA -0.127 4.042 4.170 -0.000 0.000 0.254 153 I C 2.203 178.159 176.117 -0.269 0.000 1.156 153 I CA 0.930 62.105 61.300 -0.207 0.000 1.433 153 I CB -0.010 37.777 38.000 -0.356 0.000 1.082 153 I HN 0.374 nan 8.210 nan 0.000 0.432 154 W N 0.823 122.148 121.300 0.042 0.000 2.425 154 W HA -0.106 4.554 4.660 -0.001 0.000 0.277 154 W C 2.216 178.748 176.519 0.021 0.000 1.231 154 W CA 0.253 57.613 57.345 0.025 0.000 1.248 154 W CB -0.593 28.873 29.460 0.010 0.000 1.117 154 W HN 0.128 nan 8.180 nan 0.000 0.568 155 N N 0.488 119.296 118.700 0.180 0.000 2.364 155 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 155 N C 1.144 176.704 175.510 0.083 0.000 1.022 155 N CA 1.068 54.190 53.050 0.120 0.000 0.883 155 N CB -0.186 38.353 38.487 0.088 0.000 0.965 155 N HN 0.136 nan 8.380 nan 0.000 0.438 156 K N 0.231 120.660 120.400 0.049 0.000 2.455 156 K HA 0.301 4.621 4.320 -0.000 0.000 0.206 156 K C -0.087 176.523 176.600 0.017 0.000 1.027 156 K CA -0.237 56.064 56.287 0.023 0.000 1.113 156 K CB 0.884 33.377 32.500 -0.012 0.000 0.850 156 K HN 0.012 nan 8.250 nan 0.000 0.503 157 A N 1.001 123.859 122.820 0.063 0.000 2.279 157 A HA 0.762 5.082 4.320 -0.000 0.000 0.303 157 A C -0.305 177.366 177.584 0.144 0.000 1.108 157 A CA -0.440 51.653 52.037 0.094 0.000 0.830 157 A CB 0.649 19.770 19.000 0.203 0.000 1.106 157 A HN 0.225 nan 8.150 nan 0.000 0.493 158 I N 1.015 121.680 120.570 0.159 0.000 2.607 158 I HA 0.265 4.435 4.170 -0.000 0.000 0.290 158 I C -1.055 175.190 176.117 0.214 0.000 1.129 158 I CA -0.712 60.688 61.300 0.167 0.000 1.042 158 I CB 2.345 40.429 38.000 0.141 0.000 1.242 158 I HN 0.301 nan 8.210 nan 0.000 0.421 159 V N 5.142 125.182 119.914 0.211 0.000 2.383 159 V HA 0.638 4.757 4.120 -0.000 0.000 0.275 159 V C 0.308 176.532 176.094 0.217 0.000 1.036 159 V CA -0.340 62.108 62.300 0.246 0.000 0.889 159 V CB 1.308 33.234 31.823 0.170 0.000 0.985 159 V HN 0.791 nan 8.190 nan 0.000 0.459 160 A N 6.778 129.721 122.820 0.206 0.000 2.304 160 A HA 0.829 5.148 4.320 -0.000 0.000 0.314 160 A C -0.777 176.879 177.584 0.120 0.000 1.187 160 A CA -0.538 51.593 52.037 0.156 0.000 0.810 160 A CB 0.701 19.776 19.000 0.125 0.000 1.183 160 A HN 0.801 nan 8.150 nan 0.000 0.487 161 L N 3.431 124.721 121.223 0.112 0.000 2.280 161 L HA 0.421 4.761 4.340 -0.000 0.000 0.287 161 L C 0.901 177.773 176.870 0.003 0.000 1.023 161 L CA -0.574 54.311 54.840 0.076 0.000 0.819 161 L CB 1.545 43.687 42.059 0.139 0.000 1.212 161 L HN 0.907 nan 8.230 nan 0.000 0.420 162 T N -1.863 112.693 114.554 0.002 0.000 2.824 162 T HA 0.249 4.599 4.350 -0.000 0.000 0.277 162 T C 0.552 175.315 174.700 0.105 0.000 0.975 162 T CA -0.358 61.731 62.100 -0.018 0.000 0.966 162 T CB 0.649 69.545 68.868 0.047 0.000 1.054 162 T HN 0.768 nan 8.240 nan 0.000 0.533 163 H N -1.304 117.656 119.070 -0.183 0.000 2.886 163 H HA -0.190 4.366 4.556 -0.000 0.000 0.294 163 H C 1.411 176.689 175.328 -0.082 0.000 1.246 163 H CA 0.256 56.226 56.048 -0.131 0.000 1.142 163 H CB -1.662 28.016 29.762 -0.141 0.000 1.358 163 H HN 0.867 nan 8.280 nan 0.000 0.406 164 A N 0.691 123.485 122.820 -0.043 0.000 2.019 164 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 164 A C 1.651 179.339 177.584 0.172 0.000 1.164 164 A CA 1.429 53.492 52.037 0.043 0.000 0.644 164 A CB -0.129 18.808 19.000 -0.105 0.000 0.805 164 A HN 0.527 nan 8.150 nan 0.000 0.449 165 Q N -0.475 119.366 119.800 0.070 0.000 3.004 165 Q HA 0.315 4.655 4.340 -0.000 0.000 0.256 165 Q C -1.092 175.022 176.000 0.190 0.000 1.387 165 Q CA -0.368 55.479 55.803 0.073 0.000 0.962 165 Q CB -0.525 28.218 28.738 0.010 0.000 1.676 165 Q HN 0.425 nan 8.270 nan 0.000 0.568 166 F N 0.622 120.638 119.950 0.110 0.000 2.508 166 F HA 0.483 5.010 4.527 -0.000 0.000 0.325 166 F C -0.767 175.085 175.800 0.087 0.000 1.090 166 F CA -1.083 56.957 58.000 0.066 0.000 0.945 166 F CB 2.122 41.120 39.000 -0.004 0.000 1.156 166 F HN 0.075 nan 8.300 nan 0.000 0.463 167 S N 6.942 122.202 115.700 -0.734 0.000 2.520 167 S HA 0.546 5.016 4.470 -0.000 0.000 0.324 167 S C -2.662 171.210 174.600 -1.213 0.000 1.069 167 S CA -1.582 56.224 58.200 -0.657 0.000 1.121 167 S CB 0.248 63.246 63.200 -0.336 0.000 0.971 167 S HN 0.414 nan 8.310 nan 0.000 0.463 168 P HA 0.171 nan 4.420 nan 0.000 0.266 168 P C -2.412 174.680 177.300 -0.347 0.000 1.193 168 P CA -0.815 61.836 63.100 -0.748 0.000 0.770 168 P CB 0.006 31.572 31.700 -0.224 0.000 0.836 169 P HA 0.047 nan 4.420 nan 0.000 0.276 169 P C -0.222 177.078 177.300 -0.001 0.000 1.244 169 P CA 0.063 63.134 63.100 -0.049 0.000 0.801 169 P CB 0.504 32.209 31.700 0.008 0.000 1.006 170 D N 0.064 120.457 120.400 -0.011 0.000 2.945 170 D HA -0.171 4.469 4.640 -0.000 0.000 0.225 170 D C 0.993 177.296 176.300 0.006 0.000 1.158 170 D CA 1.601 55.604 54.000 0.004 0.000 0.805 170 D CB -1.602 39.212 40.800 0.024 0.000 1.098 170 D HN 0.885 nan 8.370 nan 0.000 0.426 171 G N -0.098 108.694 108.800 -0.014 0.000 2.233 171 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.270 171 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.270 171 G C 0.363 175.274 174.900 0.019 0.000 1.011 171 G CA 0.648 45.742 45.100 -0.010 0.000 0.762 171 G HN 0.507 nan 8.290 nan 0.000 0.511 172 L N 0.994 122.242 121.223 0.041 0.000 2.490 172 L HA 0.493 4.833 4.340 -0.000 0.000 0.274 172 L C -1.482 175.448 176.870 0.101 0.000 1.201 172 L CA -1.396 53.497 54.840 0.089 0.000 0.869 172 L CB 0.249 42.402 42.059 0.157 0.000 1.123 172 L HN -0.045 nan 8.230 nan 0.000 0.484 173 P HA -0.058 nan 4.420 nan 0.000 0.266 173 P C -0.207 177.217 177.300 0.206 0.000 1.195 173 P CA 0.277 63.460 63.100 0.137 0.000 0.768 173 P CB 0.235 32.007 31.700 0.119 0.000 0.838 174 Y N 4.116 124.471 120.300 0.091 0.000 2.114 174 Y HA -0.317 4.232 4.550 -0.000 0.000 0.282 174 Y C 2.020 178.062 175.900 0.237 0.000 1.165 174 Y CA 2.469 60.648 58.100 0.132 0.000 1.148 174 Y CB -0.401 38.090 38.460 0.052 0.000 0.972 174 Y HN 0.444 nan 8.280 nan 0.000 0.504 175 D N -0.228 120.345 120.400 0.288 0.000 2.144 175 D HA -0.255 4.385 4.640 -0.000 0.000 0.199 175 D C 1.855 178.277 176.300 0.204 0.000 0.984 175 D CA 1.667 55.819 54.000 0.252 0.000 0.834 175 D CB -0.734 40.200 40.800 0.224 0.000 0.955 175 D HN 0.667 nan 8.370 nan 0.000 0.465 176 E N -0.524 119.776 120.200 0.166 0.000 2.072 176 E HA -0.148 4.201 4.350 -0.000 0.000 0.190 176 E C 2.025 178.688 176.600 0.105 0.000 0.982 176 E CA 0.321 56.789 56.400 0.112 0.000 0.803 176 E CB -0.284 29.477 29.700 0.102 0.000 0.755 176 E HN 0.258 nan 8.360 nan 0.000 0.453 177 F N 0.621 120.599 119.950 0.047 0.000 2.046 177 F HA -0.227 4.300 4.527 -0.000 0.000 0.297 177 F C 2.023 177.843 175.800 0.035 0.000 1.123 177 F CA 1.991 60.028 58.000 0.062 0.000 1.199 177 F CB -0.589 38.483 39.000 0.120 0.000 0.972 177 F HN 0.122 nan 8.300 nan 0.000 0.474 178 F N 0.084 120.069 119.950 0.058 0.000 2.087 178 F HA -0.335 4.192 4.527 -0.000 0.000 0.299 178 F C 2.753 178.495 175.800 -0.097 0.000 1.100 178 F CA 1.940 59.908 58.000 -0.053 0.000 1.226 178 F CB -0.793 38.131 39.000 -0.127 0.000 0.983 178 F HN 0.129 nan 8.300 nan 0.000 0.479 179 S N 0.214 115.769 115.700 -0.241 0.000 2.348 179 S HA -0.200 4.269 4.470 -0.000 0.000 0.221 179 S C 2.149 176.564 174.600 -0.308 0.000 1.033 179 S CA 1.418 59.423 58.200 -0.325 0.000 1.010 179 S CB -0.356 62.773 63.200 -0.119 0.000 0.891 179 S HN 0.342 nan 8.310 nan 0.000 0.442 180 K N 0.889 121.135 120.400 -0.257 0.000 2.026 180 K HA -0.064 4.256 4.320 -0.000 0.000 0.208 180 K C 2.410 178.808 176.600 -0.337 0.000 1.048 180 K CA 1.361 57.488 56.287 -0.265 0.000 0.929 180 K CB -0.574 31.769 32.500 -0.261 0.000 0.713 180 K HN 0.297 nan 8.250 nan 0.000 0.439 181 R N 1.458 121.676 120.500 -0.469 0.000 2.073 181 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 181 R C 2.218 178.338 176.300 -0.301 0.000 1.134 181 R CA 2.055 57.899 56.100 -0.427 0.000 0.952 181 R CB -0.745 29.267 30.300 -0.481 0.000 0.850 181 R HN 0.039 nan 8.270 nan 0.000 0.433 182 S N 0.779 116.254 115.700 -0.375 0.000 2.356 182 S HA -0.094 4.375 4.470 -0.000 0.000 0.223 182 S C 1.575 176.017 174.600 -0.263 0.000 1.032 182 S CA 1.376 59.359 58.200 -0.363 0.000 1.005 182 S CB -0.250 62.566 63.200 -0.640 0.000 0.867 182 S HN 0.375 nan 8.310 nan 0.000 0.449 183 E N 1.359 121.406 120.200 -0.256 0.000 2.150 183 E HA 0.023 4.373 4.350 -0.000 0.000 0.193 183 E C 2.248 178.749 176.600 -0.165 0.000 0.985 183 E CA 0.896 57.182 56.400 -0.190 0.000 0.814 183 E CB -0.423 29.176 29.700 -0.168 0.000 0.752 183 E HN 0.491 nan 8.360 nan 0.000 0.466 184 A N 1.101 123.817 122.820 -0.172 0.000 1.898 184 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 184 A C 2.216 179.720 177.584 -0.133 0.000 1.181 184 A CA 1.041 52.992 52.037 -0.142 0.000 0.620 184 A CB -0.491 18.422 19.000 -0.145 0.000 0.819 184 A HN 0.236 nan 8.150 nan 0.000 0.442 185 L N -0.189 120.950 121.223 -0.140 0.000 2.056 185 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 185 L C 2.231 179.002 176.870 -0.165 0.000 1.078 185 L CA 1.509 56.275 54.840 -0.124 0.000 0.749 185 L CB -0.550 41.456 42.059 -0.089 0.000 0.901 185 L HN 0.383 nan 8.230 nan 0.000 0.433 186 L N -0.848 120.271 121.223 -0.173 0.000 2.079 186 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 186 L C 2.650 179.398 176.870 -0.204 0.000 1.081 186 L CA 0.903 55.624 54.840 -0.198 0.000 0.752 186 L CB -0.662 41.297 42.059 -0.166 0.000 0.896 186 L HN 0.364 nan 8.230 nan 0.000 0.433 187 Q N -0.540 119.161 119.800 -0.165 0.000 2.119 187 Q HA -0.122 4.218 4.340 -0.000 0.000 0.201 187 Q C 2.380 178.287 176.000 -0.155 0.000 0.972 187 Q CA 1.256 56.971 55.803 -0.148 0.000 0.847 187 Q CB -0.242 28.425 28.738 -0.118 0.000 0.903 187 Q HN 0.399 nan 8.270 nan 0.000 0.433 188 V N -0.103 119.718 119.914 -0.155 0.000 2.488 188 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 188 V C 2.410 178.381 176.094 -0.204 0.000 1.046 188 V CA 0.813 63.027 62.300 -0.143 0.000 1.053 188 V CB -0.323 31.438 31.823 -0.103 0.000 0.679 188 V HN 0.055 nan 8.190 nan 0.000 0.458 189 V N 0.279 120.019 119.914 -0.291 0.000 2.255 189 V HA -0.294 3.825 4.120 -0.000 0.000 0.247 189 V C 2.604 178.378 176.094 -0.532 0.000 1.051 189 V CA 2.264 64.279 62.300 -0.475 0.000 1.018 189 V CB -0.764 30.674 31.823 -0.642 0.000 0.641 189 V HN 0.477 nan 8.190 nan 0.000 0.445 190 R N -0.057 120.186 120.500 -0.429 0.000 2.091 190 R HA -0.170 4.169 4.340 -0.000 0.000 0.238 190 R C 2.684 178.821 176.300 -0.270 0.000 1.136 190 R CA 1.732 57.610 56.100 -0.371 0.000 0.959 190 R CB -0.675 29.472 30.300 -0.255 0.000 0.856 190 R HN 0.504 nan 8.270 nan 0.000 0.437 191 S N -0.163 115.415 115.700 -0.204 0.000 2.348 191 S HA -0.112 4.357 4.470 -0.000 0.000 0.221 191 S C 2.129 176.651 174.600 -0.129 0.000 1.033 191 S CA 1.515 59.631 58.200 -0.139 0.000 1.010 191 S CB -0.540 62.594 63.200 -0.109 0.000 0.891 191 S HN 0.528 nan 8.310 nan 0.000 0.442 192 G N 0.369 109.083 108.800 -0.144 0.000 2.432 192 G HA2 0.009 3.969 3.960 -0.000 0.000 0.219 192 G HA3 0.009 3.969 3.960 -0.000 0.000 0.219 192 G C 1.407 176.252 174.900 -0.091 0.000 1.135 192 G CA 0.845 45.890 45.100 -0.093 0.000 0.767 192 G HN 0.730 nan 8.290 nan 0.000 0.550 193 A N -0.406 122.283 122.820 -0.218 0.000 2.251 193 A HA 0.488 4.808 4.320 -0.000 0.000 0.209 193 A C 1.553 179.061 177.584 -0.126 0.000 1.187 193 A CA 1.073 52.987 52.037 -0.205 0.000 0.823 193 A CB -0.148 18.417 19.000 -0.726 0.000 0.846 193 A HN 0.621 nan 8.150 nan 0.000 0.486 194 S N -1.245 114.386 115.700 -0.116 0.000 3.641 194 S HA -0.142 4.328 4.470 -0.000 0.000 0.346 194 S C 0.052 174.605 174.600 -0.079 0.000 1.074 194 S CA 0.778 58.934 58.200 -0.073 0.000 1.026 194 S CB -1.990 61.195 63.200 -0.025 0.000 0.908 194 S HN 0.552 nan 8.310 nan 0.000 0.479 195 L N 0.688 121.830 121.223 -0.135 0.000 2.357 195 L HA 0.394 4.733 4.340 -0.000 0.000 0.273 195 L C 0.778 177.597 176.870 -0.086 0.000 1.080 195 L CA -0.558 54.215 54.840 -0.111 0.000 0.803 195 L CB 0.641 42.594 42.059 -0.178 0.000 1.174 195 L HN 0.072 nan 8.230 nan 0.000 0.443 196 K N 2.092 122.460 120.400 -0.053 0.000 2.298 196 K HA 0.115 4.434 4.320 -0.000 0.000 0.280 196 K C 0.663 177.234 176.600 -0.049 0.000 1.032 196 K CA -0.646 55.615 56.287 -0.043 0.000 0.958 196 K CB 1.194 33.679 32.500 -0.024 0.000 0.978 196 K HN 0.406 nan 8.250 nan 0.000 0.472 197 K N 2.026 122.396 120.400 -0.050 0.000 2.020 197 K HA -0.192 4.128 4.320 -0.000 0.000 0.212 197 K C 1.092 177.670 176.600 -0.038 0.000 1.050 197 K CA 1.949 58.206 56.287 -0.051 0.000 0.929 197 K CB -0.113 32.360 32.500 -0.046 0.000 0.714 197 K HN 0.772 nan 8.250 nan 0.000 0.443 198 D N -0.245 120.139 120.400 -0.027 0.000 2.349 198 D HA 0.019 4.659 4.640 -0.000 0.000 0.224 198 D C 0.268 176.561 176.300 -0.011 0.000 1.029 198 D CA -0.036 53.953 54.000 -0.018 0.000 0.879 198 D CB -0.039 40.753 40.800 -0.013 0.000 0.906 198 D HN -0.047 nan 8.370 nan 0.000 0.528 199 A N 0.832 123.643 122.820 -0.014 0.000 2.354 199 A HA 0.120 4.440 4.320 -0.000 0.000 0.269 199 A C 1.358 178.944 177.584 0.003 0.000 1.109 199 A CA -0.463 51.573 52.037 -0.003 0.000 0.800 199 A CB 0.958 19.956 19.000 -0.003 0.000 1.045 199 A HN -0.112 nan 8.150 nan 0.000 0.489 200 Q N 1.496 121.305 119.800 0.016 0.000 2.181 200 Q HA -0.203 4.137 4.340 -0.000 0.000 0.205 200 Q C 2.268 178.290 176.000 0.036 0.000 0.980 200 Q CA 1.839 57.657 55.803 0.024 0.000 0.862 200 Q CB -0.546 28.210 28.738 0.030 0.000 0.905 200 Q HN 0.928 nan 8.270 nan 0.000 0.429 201 A N 0.181 123.028 122.820 0.046 0.000 2.070 201 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 201 A C 2.283 179.893 177.584 0.044 0.000 1.159 201 A CA 1.656 53.740 52.037 0.078 0.000 0.656 201 A CB -0.389 18.670 19.000 0.099 0.000 0.800 201 A HN 0.309 nan 8.150 nan 0.000 0.453 202 S N -0.473 115.223 115.700 -0.007 0.000 2.489 202 S HA -0.084 4.386 4.470 -0.000 0.000 0.228 202 S C 0.760 175.336 174.600 -0.039 0.000 0.995 202 S CA 0.619 58.784 58.200 -0.058 0.000 0.934 202 S CB -0.377 62.780 63.200 -0.071 0.000 0.771 202 S HN 0.520 nan 8.310 nan 0.000 0.522 203 D N 1.790 122.188 120.400 -0.004 0.000 2.688 203 D HA 0.178 4.818 4.640 -0.000 0.000 0.228 203 D C -0.436 175.883 176.300 0.030 0.000 1.116 203 D CA -0.113 53.890 54.000 0.005 0.000 1.023 203 D CB -0.585 40.223 40.800 0.014 0.000 1.100 203 D HN 0.380 nan 8.370 nan 0.000 0.487 204 I N 3.548 124.134 120.570 0.025 0.000 2.371 204 I HA 0.245 4.415 4.170 -0.000 0.000 0.290 204 I C -1.579 174.577 176.117 0.064 0.000 1.028 204 I CA -1.828 59.511 61.300 0.065 0.000 1.345 204 I CB 0.967 39.009 38.000 0.071 0.000 1.407 204 I HN 0.169 nan 8.210 nan 0.000 0.501 205 P HA 0.191 nan 4.420 nan 0.000 0.274 205 P C -0.837 176.547 177.300 0.140 0.000 1.231 205 P CA -0.175 62.992 63.100 0.112 0.000 0.790 205 P CB 1.522 33.293 31.700 0.119 0.000 0.951 206 V N 2.820 122.840 119.914 0.176 0.000 2.540 206 V HA 0.420 4.539 4.120 -0.000 0.000 0.302 206 V C 0.522 176.828 176.094 0.355 0.000 1.035 206 V CA -0.701 61.737 62.300 0.230 0.000 0.873 206 V CB 1.854 33.769 31.823 0.154 0.000 0.992 206 V HN 0.537 nan 8.190 nan 0.000 0.428 207 V N 2.948 123.047 119.914 0.309 0.000 3.074 207 V HA 0.746 4.865 4.120 -0.000 0.000 0.314 207 V C -0.777 175.419 176.094 0.170 0.000 1.117 207 V CA -0.978 61.481 62.300 0.265 0.000 1.014 207 V CB 2.154 34.154 31.823 0.295 0.000 1.057 207 V HN 0.643 nan 8.190 nan 0.000 0.438 208 L N 2.583 123.825 121.223 0.031 0.000 2.325 208 L HA 0.681 5.021 4.340 -0.000 0.000 0.278 208 L C -0.631 176.168 176.870 -0.119 0.000 1.023 208 L CA -0.453 54.347 54.840 -0.068 0.000 0.811 208 L CB 1.821 43.758 42.059 -0.203 0.000 1.249 208 L HN 0.565 nan 8.230 nan 0.000 0.431 209 I N 1.999 122.371 120.570 -0.331 0.000 2.647 209 I HA 0.357 4.527 4.170 -0.000 0.000 0.295 209 I C -0.893 174.612 176.117 -1.021 0.000 1.078 209 I CA -0.529 60.236 61.300 -0.891 0.000 1.048 209 I CB 2.469 40.114 38.000 -0.593 0.000 1.239 209 I HN 0.475 nan 8.210 nan 0.000 0.421 210 E N 4.360 123.519 120.200 -1.735 0.000 2.761 210 E HA 0.291 4.641 4.350 -0.000 0.000 0.266 210 E C -0.303 175.982 176.600 -0.526 0.000 1.097 210 E CA -0.258 55.650 56.400 -0.820 0.000 0.773 210 E CB 0.346 29.770 29.700 -0.460 0.000 1.453 210 E HN 0.418 nan 8.360 nan 0.000 0.388 211 N N 1.023 119.494 118.700 -0.382 0.000 2.459 211 N HA -0.082 4.658 4.740 -0.000 0.000 0.181 211 N C 0.413 175.930 175.510 0.011 0.000 1.046 211 N CA 0.244 53.265 53.050 -0.048 0.000 0.904 211 N CB 0.167 38.608 38.487 -0.077 0.000 0.964 211 N HN 0.329 nan 8.380 nan 0.000 0.444 212 S N -0.238 115.416 115.700 -0.076 0.000 2.558 212 S HA 0.117 4.586 4.470 -0.000 0.000 0.291 212 S C 1.566 176.186 174.600 0.035 0.000 1.306 212 S CA -0.121 58.054 58.200 -0.041 0.000 1.056 212 S CB 0.870 64.026 63.200 -0.073 0.000 0.836 212 S HN 0.386 nan 8.310 nan 0.000 0.504 213 G N 3.622 112.442 108.800 0.033 0.000 2.448 213 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.218 213 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.218 213 G C 1.165 176.092 174.900 0.044 0.000 1.135 213 G CA 0.512 45.643 45.100 0.051 0.000 0.784 213 G HN 0.872 nan 8.290 nan 0.000 0.543 214 R N -0.367 120.149 120.500 0.028 0.000 2.423 214 R HA 0.259 4.599 4.340 -0.000 0.000 0.248 214 R C 0.394 176.710 176.300 0.027 0.000 1.019 214 R CA -0.474 55.640 56.100 0.023 0.000 1.119 214 R CB -1.162 29.145 30.300 0.013 0.000 1.176 214 R HN 0.128 nan 8.270 nan 0.000 0.526 215 C N 2.378 121.707 119.300 0.048 0.000 2.653 215 C HA 0.146 4.605 4.460 -0.000 0.000 0.421 215 C C 0.232 175.252 174.990 0.050 0.000 1.334 215 C CA -0.555 58.501 59.018 0.063 0.000 1.885 215 C CB -0.501 27.326 27.740 0.145 0.000 2.645 215 C HN 0.611 nan 8.230 nan 0.000 0.601 216 N N 3.884 122.602 118.700 0.029 0.000 2.381 216 N HA 0.245 4.985 4.740 -0.000 0.000 0.241 216 N C -0.412 175.109 175.510 0.019 0.000 1.279 216 N CA 0.483 53.540 53.050 0.011 0.000 0.896 216 N CB 0.523 39.002 38.487 -0.014 0.000 1.118 216 N HN 0.670 nan 8.380 nan 0.000 0.438 217 K N 0.509 120.911 120.400 0.004 0.000 2.400 217 K HA 0.330 4.650 4.320 -0.000 0.000 0.246 217 K C -0.191 176.400 176.600 -0.014 0.000 0.995 217 K CA -0.855 55.430 56.287 -0.003 0.000 0.840 217 K CB 1.201 33.700 32.500 -0.002 0.000 1.293 217 K HN 0.583 nan 8.250 nan 0.000 0.445 218 N N -0.883 117.805 118.700 -0.020 0.000 2.681 218 N HA 0.001 4.741 4.740 -0.000 0.000 0.311 218 N C 0.369 175.867 175.510 -0.020 0.000 1.303 218 N CA -0.427 52.609 53.050 -0.023 0.000 0.926 218 N CB -0.036 38.435 38.487 -0.027 0.000 1.136 218 N HN 0.620 nan 8.380 nan 0.000 0.592 219 D N -1.053 119.335 120.400 -0.020 0.000 2.264 219 D HA -0.063 4.576 4.640 -0.000 0.000 0.208 219 D C 0.163 176.451 176.300 -0.019 0.000 0.966 219 D CA 0.841 54.830 54.000 -0.017 0.000 0.864 219 D CB 0.096 40.886 40.800 -0.016 0.000 0.933 219 D HN 0.477 nan 8.370 nan 0.000 0.499 220 S N 0.157 115.843 115.700 -0.023 0.000 2.597 220 S HA 0.011 4.481 4.470 -0.000 0.000 0.224 220 S C 0.188 174.773 174.600 -0.027 0.000 0.955 220 S CA -0.031 58.154 58.200 -0.026 0.000 0.933 220 S CB 0.358 63.539 63.200 -0.032 0.000 0.788 220 S HN 0.245 nan 8.310 nan 0.000 0.488 221 D N 1.470 121.856 120.400 -0.023 0.000 3.079 221 D HA -0.162 4.478 4.640 -0.000 0.000 0.214 221 D C -0.215 176.068 176.300 -0.029 0.000 1.145 221 D CA 0.912 54.901 54.000 -0.019 0.000 0.958 221 D CB -1.120 39.673 40.800 -0.013 0.000 1.117 221 D HN 0.564 nan 8.370 nan 0.000 0.416 222 E N 0.330 120.502 120.200 -0.047 0.000 2.374 222 E HA 0.212 4.562 4.350 -0.000 0.000 0.260 222 E C 0.293 176.848 176.600 -0.075 0.000 1.101 222 E CA -0.435 55.914 56.400 -0.085 0.000 0.907 222 E CB 0.702 30.338 29.700 -0.108 0.000 1.014 222 E HN 0.107 nan 8.360 nan 0.000 0.427 223 K N 1.725 122.050 120.400 -0.124 0.000 2.378 223 K HA 0.123 4.443 4.320 -0.000 0.000 0.288 223 K C -0.307 176.302 176.600 0.016 0.000 1.057 223 K CA -0.230 56.039 56.287 -0.031 0.000 0.971 223 K CB 0.359 32.850 32.500 -0.015 0.000 0.975 223 K HN 0.264 nan 8.250 nan 0.000 0.475 224 V N 1.498 121.453 119.914 0.069 0.000 2.815 224 V HA 0.554 4.674 4.120 -0.000 0.000 0.314 224 V C -0.194 175.944 176.094 0.073 0.000 1.064 224 V CA -1.235 61.102 62.300 0.062 0.000 0.952 224 V CB 1.299 33.119 31.823 -0.005 0.000 1.020 224 V HN 0.521 nan 8.190 nan 0.000 0.439 225 L N 2.148 123.387 121.223 0.027 0.000 2.400 225 L HA 0.509 4.849 4.340 -0.000 0.000 0.264 225 L C -1.622 175.104 176.870 -0.240 0.000 1.061 225 L CA -1.857 52.935 54.840 -0.079 0.000 0.799 225 L CB 1.455 43.483 42.059 -0.052 0.000 1.240 225 L HN 0.368 nan 8.230 nan 0.000 0.461 226 P HA -0.149 nan 4.420 nan 0.000 0.220 226 P C 0.542 177.559 177.300 -0.472 0.000 1.144 226 P CA 1.091 63.831 63.100 -0.602 0.000 0.800 226 P CB -0.053 30.993 31.700 -1.090 0.000 0.772 227 N N -1.128 117.319 118.700 -0.421 0.000 2.449 227 N HA 0.069 4.809 4.740 -0.000 0.000 0.191 227 N C 0.944 176.401 175.510 -0.088 0.000 1.161 227 N CA 0.685 53.650 53.050 -0.142 0.000 0.863 227 N CB -1.212 37.280 38.487 0.009 0.000 0.980 227 N HN 0.071 nan 8.380 nan 0.000 0.458 228 G N 0.148 108.884 108.800 -0.107 0.000 2.256 228 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.272 228 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.272 228 G C -0.555 174.321 174.900 -0.041 0.000 1.076 228 G CA 0.225 45.288 45.100 -0.063 0.000 0.882 228 G HN 0.434 nan 8.290 nan 0.000 0.497 229 I N -0.126 120.420 120.570 -0.039 0.000 2.533 229 I HA 0.593 4.763 4.170 -0.000 0.000 0.290 229 I C 0.564 176.688 176.117 0.011 0.000 1.056 229 I CA -1.081 60.205 61.300 -0.024 0.000 1.057 229 I CB 2.225 40.183 38.000 -0.071 0.000 1.240 229 I HN 0.270 nan 8.210 nan 0.000 0.423 230 A N 6.952 129.770 122.820 -0.004 0.000 2.457 230 A HA 0.105 4.425 4.320 -0.000 0.000 0.298 230 A C 1.022 178.588 177.584 -0.030 0.000 1.288 230 A CA -0.503 51.499 52.037 -0.057 0.000 0.956 230 A CB -0.282 18.646 19.000 -0.119 0.000 1.135 230 A HN 1.014 nan 8.150 nan 0.000 0.535 231 W N 3.475 124.746 121.300 -0.048 0.000 2.350 231 W HA -0.195 4.465 4.660 -0.000 0.000 0.289 231 W C 0.763 177.277 176.519 -0.007 0.000 1.215 231 W CA 1.093 58.425 57.345 -0.022 0.000 1.236 231 W CB -0.712 28.723 29.460 -0.041 0.000 1.130 231 W HN 0.574 nan 8.180 nan 0.000 0.541 232 I N 1.870 121.870 120.570 -0.950 0.000 2.142 232 I HA -0.215 3.955 4.170 -0.000 0.000 0.240 232 I C -0.347 175.534 176.117 -0.393 0.000 1.078 232 I CA 1.492 62.231 61.300 -0.935 0.000 1.343 232 I CB -1.951 35.279 38.000 -1.283 0.000 1.046 232 I HN -0.162 nan 8.210 nan 0.000 0.405 233 P HA -0.178 nan 4.420 nan 0.000 0.219 233 P C 1.586 178.847 177.300 -0.065 0.000 1.150 233 P CA 1.401 64.400 63.100 -0.168 0.000 0.814 233 P CB -0.232 31.383 31.700 -0.142 0.000 0.787 234 H N -0.232 118.798 119.070 -0.066 0.000 2.423 234 H HA -0.057 4.499 4.556 -0.000 0.000 0.297 234 H C 1.752 177.108 175.328 0.047 0.000 1.075 234 H CA 1.054 57.106 56.048 0.008 0.000 1.342 234 H CB -0.407 29.381 29.762 0.043 0.000 1.395 234 H HN -0.025 nan 8.280 nan 0.000 0.530 235 L N 0.546 121.871 121.223 0.170 0.000 2.044 235 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 235 L C 2.427 179.339 176.870 0.071 0.000 1.075 235 L CA 1.180 56.127 54.840 0.179 0.000 0.747 235 L CB -0.823 41.398 42.059 0.271 0.000 0.903 235 L HN 0.031 nan 8.230 nan 0.000 0.435 236 V N -0.075 119.850 119.914 0.018 0.000 2.427 236 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 236 V C 2.593 178.670 176.094 -0.029 0.000 1.051 236 V CA 1.954 64.261 62.300 0.011 0.000 1.048 236 V CB -0.781 31.029 31.823 -0.021 0.000 0.666 236 V HN 0.670 nan 8.190 nan 0.000 0.456 237 Q N -0.027 119.724 119.800 -0.081 0.000 2.084 237 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 237 Q C 2.244 178.182 176.000 -0.103 0.000 0.978 237 Q CA 2.297 58.033 55.803 -0.112 0.000 0.844 237 Q CB -0.176 28.459 28.738 -0.172 0.000 0.898 237 Q HN 0.658 nan 8.270 nan 0.000 0.426 238 T N 1.425 115.906 114.554 -0.122 0.000 2.708 238 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 238 T C 1.837 176.540 174.700 0.005 0.000 1.037 238 T CA 1.426 63.490 62.100 -0.060 0.000 1.146 238 T CB -0.240 68.622 68.868 -0.011 0.000 0.865 238 T HN 0.286 nan 8.240 nan 0.000 0.435 239 I N 1.365 121.952 120.570 0.029 0.000 2.194 239 I HA -0.229 3.941 4.170 -0.000 0.000 0.246 239 I C 2.681 178.821 176.117 0.039 0.000 1.093 239 I CA 1.248 62.580 61.300 0.052 0.000 1.355 239 I CB -0.772 37.274 38.000 0.078 0.000 1.046 239 I HN 0.285 nan 8.210 nan 0.000 0.413 240 T N 0.128 114.690 114.554 0.012 0.000 2.737 240 T HA -0.162 4.188 4.350 -0.000 0.000 0.265 240 T C 1.726 176.430 174.700 0.005 0.000 1.038 240 T CA 1.386 63.485 62.100 -0.001 0.000 1.144 240 T CB -0.280 68.564 68.868 -0.040 0.000 0.866 240 T HN 0.439 nan 8.240 nan 0.000 0.434 241 E N 0.614 120.811 120.200 -0.005 0.000 2.077 241 E HA -0.087 4.263 4.350 -0.000 0.000 0.193 241 E C 2.362 178.973 176.600 0.020 0.000 0.989 241 E CA 0.926 57.327 56.400 0.002 0.000 0.800 241 E CB -0.280 29.415 29.700 -0.008 0.000 0.746 241 E HN 0.253 nan 8.360 nan 0.000 0.452 242 V N 1.455 121.386 119.914 0.029 0.000 2.358 242 V HA -0.230 3.889 4.120 -0.000 0.000 0.246 242 V C 2.362 178.480 176.094 0.040 0.000 1.047 242 V CA 1.745 64.069 62.300 0.040 0.000 1.035 242 V CB -0.678 31.175 31.823 0.050 0.000 0.658 242 V HN 0.311 nan 8.190 nan 0.000 0.452 243 A N -0.306 122.540 122.820 0.044 0.000 1.972 243 A HA -0.104 4.216 4.320 -0.000 0.000 0.219 243 A C 2.005 179.617 177.584 0.047 0.000 1.169 243 A CA 1.530 53.598 52.037 0.052 0.000 0.635 243 A CB -0.471 18.573 19.000 0.073 0.000 0.810 243 A HN 0.543 nan 8.150 nan 0.000 0.446 244 L N 0.601 121.848 121.223 0.039 0.000 2.629 244 L HA 0.065 4.405 4.340 -0.000 0.000 0.230 244 L C 0.607 177.495 176.870 0.029 0.000 1.151 244 L CA -0.403 54.458 54.840 0.034 0.000 0.924 244 L CB -0.782 41.293 42.059 0.026 0.000 1.137 244 L HN 0.522 nan 8.230 nan 0.000 0.457 245 N N -0.533 118.186 118.700 0.031 0.000 2.317 245 N HA -0.066 4.674 4.740 -0.000 0.000 0.245 245 N C 0.752 176.280 175.510 0.030 0.000 1.294 245 N CA -0.276 52.792 53.050 0.031 0.000 0.924 245 N CB 0.603 39.111 38.487 0.035 0.000 1.186 245 N HN -0.258 nan 8.380 nan 0.000 0.495 246 K N -0.454 119.964 120.400 0.029 0.000 2.362 246 K HA 0.116 4.436 4.320 -0.000 0.000 0.200 246 K C -0.226 176.392 176.600 0.030 0.000 1.046 246 K CA 0.389 56.692 56.287 0.027 0.000 0.952 246 K CB -0.282 32.233 32.500 0.025 0.000 0.753 246 K HN 0.567 nan 8.250 nan 0.000 0.466 247 S N 1.590 117.311 115.700 0.035 0.000 2.585 247 S HA 0.071 4.541 4.470 -0.000 0.000 0.273 247 S C -0.209 174.413 174.600 0.036 0.000 1.339 247 S CA -0.570 57.653 58.200 0.038 0.000 1.028 247 S CB 0.692 63.919 63.200 0.045 0.000 0.906 247 S HN 0.145 nan 8.310 nan 0.000 0.528 248 E N 1.431 121.654 120.200 0.037 0.000 2.373 248 E HA 0.238 4.588 4.350 -0.000 0.000 0.263 248 E C -0.011 176.613 176.600 0.039 0.000 1.073 248 E CA -0.090 56.332 56.400 0.037 0.000 0.894 248 E CB 0.921 30.646 29.700 0.041 0.000 1.008 248 E HN 0.436 nan 8.360 nan 0.000 0.420 249 S N 1.213 116.938 115.700 0.041 0.000 2.614 249 S HA 0.273 4.743 4.470 -0.000 0.000 0.265 249 S C 0.400 175.038 174.600 0.063 0.000 1.303 249 S CA -0.598 57.626 58.200 0.041 0.000 1.000 249 S CB 0.440 63.666 63.200 0.044 0.000 0.935 249 S HN 0.273 nan 8.310 nan 0.000 0.551 250 I N 2.978 123.578 120.570 0.051 0.000 2.291 250 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 250 I C -0.383 175.811 176.117 0.129 0.000 1.050 250 I CA -0.447 60.900 61.300 0.078 0.000 1.245 250 I CB -0.349 37.669 38.000 0.030 0.000 1.405 250 I HN 0.481 nan 8.210 nan 0.000 0.478 251 F N 7.899 127.860 119.950 0.019 0.000 2.438 251 F HA 0.277 4.804 4.527 -0.000 0.000 0.360 251 F C 0.157 175.983 175.800 0.043 0.000 1.118 251 F CA -0.553 57.457 58.000 0.017 0.000 1.164 251 F CB 0.753 39.758 39.000 0.009 0.000 1.131 251 F HN 0.148 nan 8.300 nan 0.000 0.527 252 V N 7.256 126.901 119.914 -0.449 0.000 2.356 252 V HA 0.196 4.315 4.120 -0.000 0.000 0.258 252 V C -0.348 175.373 176.094 -0.621 0.000 1.065 252 V CA -0.339 61.759 62.300 -0.337 0.000 0.935 252 V CB -0.176 31.602 31.823 -0.076 0.000 1.061 252 V HN 0.751 nan 8.190 nan 0.000 0.484 253 D N 3.433 123.554 120.400 -0.465 0.000 2.585 253 D HA 0.349 4.989 4.640 -0.000 0.000 0.254 253 D C 0.774 176.991 176.300 -0.138 0.000 1.067 253 D CA -1.099 52.694 54.000 -0.345 0.000 1.090 253 D CB 1.301 41.964 40.800 -0.228 0.000 1.408 253 D HN -0.052 nan 8.370 nan 0.000 0.554 254 K N -0.057 120.297 120.400 -0.078 0.000 2.103 254 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 254 K C 1.445 178.029 176.600 -0.027 0.000 1.048 254 K CA 1.549 57.809 56.287 -0.045 0.000 0.930 254 K CB -0.526 31.961 32.500 -0.022 0.000 0.716 254 K HN 0.500 nan 8.250 nan 0.000 0.444 255 N N -0.310 118.388 118.700 -0.004 0.000 2.084 255 N HA -0.187 4.553 4.740 -0.000 0.000 0.190 255 N C 1.537 177.049 175.510 0.002 0.000 1.030 255 N CA 1.083 54.140 53.050 0.012 0.000 0.849 255 N CB -0.162 38.350 38.487 0.043 0.000 1.012 255 N HN 0.033 nan 8.380 nan 0.000 0.423 256 L N 1.850 123.070 121.223 -0.005 0.000 1.955 256 L HA -0.137 4.202 4.340 -0.000 0.000 0.213 256 L C 1.957 178.805 176.870 -0.036 0.000 1.072 256 L CA 1.513 56.349 54.840 -0.008 0.000 0.755 256 L CB -0.653 41.401 42.059 -0.010 0.000 0.888 256 L HN 0.170 nan 8.230 nan 0.000 0.432 257 I N -0.202 120.328 120.570 -0.066 0.000 2.151 257 I HA -0.348 3.822 4.170 -0.000 0.000 0.243 257 I C 2.156 178.235 176.117 -0.063 0.000 1.080 257 I CA 1.674 62.919 61.300 -0.091 0.000 1.339 257 I CB -0.800 37.140 38.000 -0.100 0.000 1.039 257 I HN 0.346 nan 8.210 nan 0.000 0.409 258 D N 0.878 121.253 120.400 -0.043 0.000 2.097 258 D HA -0.202 4.438 4.640 -0.000 0.000 0.195 258 D C 2.082 178.370 176.300 -0.021 0.000 0.989 258 D CA 1.264 55.246 54.000 -0.029 0.000 0.827 258 D CB -0.301 40.488 40.800 -0.019 0.000 0.966 258 D HN 0.277 nan 8.370 nan 0.000 0.456 259 K N 0.535 120.927 120.400 -0.013 0.000 2.044 259 K HA -0.121 4.198 4.320 -0.000 0.000 0.210 259 K C 2.174 178.769 176.600 -0.007 0.000 1.049 259 K CA 0.939 57.224 56.287 -0.004 0.000 0.927 259 K CB -0.188 32.316 32.500 0.007 0.000 0.713 259 K HN 0.114 nan 8.250 nan 0.000 0.443 260 L N 0.212 121.424 121.223 -0.018 0.000 2.275 260 L HA -0.083 4.257 4.340 -0.000 0.000 0.215 260 L C 2.511 179.364 176.870 -0.028 0.000 1.119 260 L CA 0.796 55.623 54.840 -0.022 0.000 0.790 260 L CB -0.456 41.576 42.059 -0.045 0.000 0.919 260 L HN 0.274 nan 8.230 nan 0.000 0.443 261 A N 0.348 123.148 122.820 -0.034 0.000 2.015 261 A HA 0.125 4.445 4.320 -0.000 0.000 0.219 261 A C 1.636 179.209 177.584 -0.017 0.000 1.163 261 A CA 1.000 53.018 52.037 -0.031 0.000 0.646 261 A CB -0.402 18.578 19.000 -0.034 0.000 0.806 261 A HN 0.345 nan 8.150 nan 0.000 0.448 262 A N 0.000 122.813 122.820 -0.011 0.000 2.254 262 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 262 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 262 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 262 A HN 0.000 nan 8.150 nan 0.000 0.486