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 3csb_1_A DATA FIRST_RESID 4 DATA SEQUENCE TGKLVIWING DKGYNGLAEV GKKFEKDTGI KVTVEHPDKL EEKFPQVAAT DATA SEQUENCE GDGPDIIFWA HDRFGGYAQS GLLAEITPDK AFQDKLYPFT WDAVRYNGKL DATA SEQUENCE IAYPIAVEAL SLIYNKDLLP NPPKTWEEIP ALDKELKAKG KSALMFNLQE DATA SEQUENCE PYFTWPLIAA DGGYAFKYEN GKYDIKDVGV DNAGAKAGLT FLVDLIKNKH DATA SEQUENCE MNADTDYSIA EAAFNKGETA MTINGPWAWS NIDTSKVNYG VTVLPTFKGQ DATA SEQUENCE PSKPFVGVLS AGINAASPNK ELAKEFLENY LLTDEGLEAV NKDKPLGAVA DATA SEQUENCE LKSYEEELAK DPRIAATMEN AQKGEIMPNI PQMSAFWYAV RTAVINAASG DATA SEQUENCE RQTVDEALKD AQTRITKGSS GSSVPTNLEV VAATPTSLLI SWDAYSSSYY DATA SEQUENCE VYYYRITYGE TGGNSPVQEF TVPGSKSTAT ISGLKPGVDY TITVYAGHYL DATA SEQUENCE YGLLSSPISI NYRT 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.697 174.700 -0.005 0.000 1.109 4 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 4 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 5 G N 1.948 110.744 108.800 -0.006 0.000 2.985 5 G HA2 0.381 4.338 3.960 -0.005 0.000 0.209 5 G HA3 0.381 4.338 3.960 -0.005 0.000 0.209 5 G C 0.344 175.247 174.900 0.004 0.000 1.165 5 G CA 0.461 45.560 45.100 -0.002 0.000 0.776 5 G HN 0.716 nan 8.290 nan 0.000 0.541 6 K N -1.417 118.984 120.400 0.002 0.000 2.556 6 K HA 0.680 4.997 4.320 -0.005 0.000 0.289 6 K C -1.823 174.764 176.600 -0.020 0.000 1.040 6 K CA -1.056 55.231 56.287 0.001 0.000 0.894 6 K CB 0.897 33.392 32.500 -0.008 0.000 1.547 6 K HN -0.072 nan 8.250 nan 0.000 0.417 7 L N 1.661 122.853 121.223 -0.052 0.000 2.376 7 L HA 0.475 4.812 4.340 -0.005 0.000 0.275 7 L C -1.186 175.618 176.870 -0.110 0.000 0.987 7 L CA -1.248 53.522 54.840 -0.118 0.000 0.828 7 L CB 2.211 44.121 42.059 -0.248 0.000 1.249 7 L HN 0.393 nan 8.230 nan 0.000 0.409 8 V N 4.901 124.763 119.914 -0.086 0.000 2.394 8 V HA 0.464 4.581 4.120 -0.005 0.000 0.282 8 V C 0.088 176.164 176.094 -0.030 0.000 1.031 8 V CA -0.291 61.986 62.300 -0.038 0.000 0.881 8 V CB 1.884 33.688 31.823 -0.030 0.000 0.982 8 V HN 0.496 nan 8.190 nan 0.000 0.451 9 I N 3.891 124.504 120.570 0.072 0.000 2.404 9 I HA 0.420 4.587 4.170 -0.005 0.000 0.293 9 I C -1.014 175.362 176.117 0.431 0.000 0.992 9 I CA -0.424 60.987 61.300 0.185 0.000 1.149 9 I CB 1.910 40.010 38.000 0.167 0.000 1.315 9 I HN 0.514 nan 8.210 nan 0.000 0.446 10 W N 7.365 128.761 121.300 0.161 0.000 2.429 10 W HA 0.677 5.333 4.660 -0.005 0.000 0.314 10 W C -0.322 176.367 176.519 0.284 0.000 1.062 10 W CA -0.928 56.516 57.345 0.164 0.000 1.211 10 W CB 1.196 30.734 29.460 0.129 0.000 1.305 10 W HN 0.212 nan 8.180 nan 0.000 0.476 11 I N 3.256 124.058 120.570 0.387 0.000 2.894 11 I HA 0.315 4.482 4.170 -0.005 0.000 0.302 11 I C -0.249 176.030 176.117 0.270 0.000 1.188 11 I CA -0.903 60.590 61.300 0.322 0.000 1.014 11 I CB 1.707 39.742 38.000 0.057 0.000 1.242 11 I HN 0.181 nan 8.210 nan 0.000 0.430 12 N N 3.239 122.112 118.700 0.288 0.000 2.441 12 N HA 0.160 4.897 4.740 -0.005 0.000 0.251 12 N C 0.948 176.566 175.510 0.181 0.000 1.242 12 N CA 1.004 54.199 53.050 0.243 0.000 0.898 12 N CB 1.494 40.040 38.487 0.098 0.000 1.100 12 N HN 0.769 nan 8.380 nan 0.000 0.443 13 G N 0.734 109.633 108.800 0.166 0.000 2.679 13 G HA2 -0.185 3.772 3.960 -0.005 0.000 0.212 13 G HA3 -0.185 3.772 3.960 -0.005 0.000 0.212 13 G C 0.651 175.662 174.900 0.185 0.000 1.137 13 G CA 0.586 45.800 45.100 0.191 0.000 0.787 13 G HN 0.784 nan 8.290 nan 0.000 0.534 14 D N -0.350 120.102 120.400 0.087 0.000 2.339 14 D HA 0.057 4.694 4.640 -0.005 0.000 0.217 14 D C 0.767 177.057 176.300 -0.017 0.000 1.050 14 D CA 0.097 54.108 54.000 0.017 0.000 0.856 14 D CB 0.240 41.031 40.800 -0.015 0.000 0.922 14 D HN -0.000 nan 8.370 nan 0.000 0.518 15 K N 0.314 120.724 120.400 0.017 0.000 2.109 15 K HA 0.474 4.791 4.320 -0.005 0.000 0.243 15 K C 0.932 177.476 176.600 -0.094 0.000 1.006 15 K CA -0.656 55.616 56.287 -0.026 0.000 0.917 15 K CB 0.806 33.300 32.500 -0.011 0.000 1.081 15 K HN 0.023 nan 8.250 nan 0.000 0.468 16 G N 1.853 110.588 108.800 -0.110 0.000 3.197 16 G HA2 0.026 3.983 3.960 -0.005 0.000 0.257 16 G HA3 0.026 3.983 3.960 -0.005 0.000 0.257 16 G C 0.772 175.577 174.900 -0.159 0.000 0.835 16 G CA -0.111 44.886 45.100 -0.173 0.000 2.001 16 G HN 0.611 nan 8.290 nan 0.000 0.625 17 Y N -0.874 119.363 120.300 -0.106 0.000 2.421 17 Y HA -0.043 4.504 4.550 -0.005 0.000 0.292 17 Y C 1.898 177.769 175.900 -0.049 0.000 1.136 17 Y CA 0.865 58.910 58.100 -0.091 0.000 1.255 17 Y CB -0.555 37.846 38.460 -0.098 0.000 0.991 17 Y HN 0.369 nan 8.280 nan 0.000 0.552 18 N N 0.536 119.122 118.700 -0.190 0.000 2.250 18 N HA -0.001 4.736 4.740 -0.005 0.000 0.181 18 N C 2.194 177.697 175.510 -0.011 0.000 1.017 18 N CA 0.757 53.779 53.050 -0.046 0.000 0.866 18 N CB -0.390 38.017 38.487 -0.134 0.000 0.985 18 N HN 0.523 nan 8.380 nan 0.000 0.429 19 G N 1.340 110.110 108.800 -0.049 0.000 2.418 19 G HA2 -0.227 3.731 3.960 -0.005 0.000 0.217 19 G HA3 -0.227 3.731 3.960 -0.005 0.000 0.217 19 G C 1.429 176.349 174.900 0.033 0.000 1.158 19 G CA 0.467 45.561 45.100 -0.010 0.000 0.771 19 G HN 0.156 nan 8.290 nan 0.000 0.545 20 L N 1.378 122.622 121.223 0.035 0.000 2.083 20 L HA 0.169 4.506 4.340 -0.005 0.000 0.209 20 L C 3.029 179.987 176.870 0.148 0.000 1.083 20 L CA 1.983 56.873 54.840 0.083 0.000 0.752 20 L CB -0.679 41.388 42.059 0.014 0.000 0.899 20 L HN 0.236 nan 8.230 nan 0.000 0.433 21 A N -0.826 122.071 122.820 0.128 0.000 1.933 21 A HA -0.228 4.089 4.320 -0.005 0.000 0.218 21 A C 2.146 179.805 177.584 0.125 0.000 1.175 21 A CA 1.754 53.869 52.037 0.129 0.000 0.628 21 A CB -0.599 18.481 19.000 0.135 0.000 0.814 21 A HN 0.606 nan 8.150 nan 0.000 0.444 22 E N -0.306 119.958 120.200 0.107 0.000 2.085 22 E HA -0.160 4.187 4.350 -0.005 0.000 0.194 22 E C 1.981 178.670 176.600 0.148 0.000 0.994 22 E CA 1.488 57.951 56.400 0.104 0.000 0.801 22 E CB -0.337 29.406 29.700 0.072 0.000 0.743 22 E HN 0.447 nan 8.360 nan 0.000 0.453 23 V N 0.791 120.811 119.914 0.176 0.000 2.343 23 V HA -0.199 3.918 4.120 -0.005 0.000 0.247 23 V C 2.385 178.715 176.094 0.393 0.000 1.051 23 V CA 1.933 64.382 62.300 0.249 0.000 1.036 23 V CB -1.041 30.901 31.823 0.199 0.000 0.654 23 V HN 0.404 nan 8.190 nan 0.000 0.451 24 G N -0.174 108.851 108.800 0.375 0.000 2.422 24 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.218 24 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.218 24 G C 1.672 176.704 174.900 0.220 0.000 1.146 24 G CA 0.844 46.106 45.100 0.270 0.000 0.769 24 G HN 0.493 nan 8.290 nan 0.000 0.547 25 K N 0.098 120.603 120.400 0.175 0.000 2.097 25 K HA -0.016 4.301 4.320 -0.005 0.000 0.205 25 K C 2.379 179.067 176.600 0.146 0.000 1.050 25 K CA 1.232 57.598 56.287 0.132 0.000 0.938 25 K CB -0.043 32.518 32.500 0.102 0.000 0.718 25 K HN 0.208 nan 8.250 nan 0.000 0.442 26 K N 0.905 121.422 120.400 0.195 0.000 2.148 26 K HA -0.132 4.185 4.320 -0.005 0.000 0.204 26 K C 1.720 178.462 176.600 0.236 0.000 1.050 26 K CA 1.092 57.512 56.287 0.222 0.000 0.942 26 K CB -0.309 32.352 32.500 0.269 0.000 0.724 26 K HN 0.035 nan 8.250 nan 0.000 0.446 27 F N 1.614 121.567 119.950 0.005 0.000 2.146 27 F HA -0.041 4.483 4.527 -0.005 0.000 0.298 27 F C 2.116 177.832 175.800 -0.141 0.000 1.096 27 F CA 1.744 59.557 58.000 -0.312 0.000 1.275 27 F CB -0.199 38.636 39.000 -0.276 0.000 1.008 27 F HN 0.233 nan 8.300 nan 0.000 0.480 28 E N 0.036 120.254 120.200 0.030 0.000 2.077 28 E HA -0.239 4.108 4.350 -0.005 0.000 0.193 28 E C 1.979 178.533 176.600 -0.076 0.000 0.989 28 E CA 1.063 57.437 56.400 -0.044 0.000 0.800 28 E CB 0.023 29.745 29.700 0.037 0.000 0.746 28 E HN 0.123 nan 8.360 nan 0.000 0.452 29 K N 0.958 121.348 120.400 -0.016 0.000 2.147 29 K HA -0.116 4.201 4.320 -0.005 0.000 0.205 29 K C 1.320 177.903 176.600 -0.029 0.000 1.049 29 K CA 1.278 57.563 56.287 -0.003 0.000 0.936 29 K CB -0.105 32.420 32.500 0.041 0.000 0.722 29 K HN 0.167 nan 8.250 nan 0.000 0.446 30 D N -1.596 118.766 120.400 -0.063 0.000 2.354 30 D HA 0.004 4.641 4.640 -0.005 0.000 0.209 30 D C 1.136 177.335 176.300 -0.168 0.000 1.015 30 D CA 1.122 55.087 54.000 -0.060 0.000 0.867 30 D CB 0.560 41.405 40.800 0.075 0.000 0.933 30 D HN 0.399 nan 8.370 nan 0.000 0.520 31 T N -5.361 109.015 114.554 -0.296 0.000 3.046 31 T HA 0.309 4.656 4.350 -0.005 0.000 0.270 31 T C 1.656 176.220 174.700 -0.226 0.000 0.920 31 T CA 0.563 62.460 62.100 -0.339 0.000 0.874 31 T CB 0.621 69.061 68.868 -0.712 0.000 1.214 31 T HN 0.062 nan 8.240 nan 0.000 0.536 32 G N 2.193 110.886 108.800 -0.178 0.000 2.166 32 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.260 32 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.260 32 G C 0.039 174.889 174.900 -0.083 0.000 0.986 32 G CA 0.318 45.358 45.100 -0.100 0.000 0.683 32 G HN 0.618 nan 8.290 nan 0.000 0.527 33 I N 0.620 121.117 120.570 -0.122 0.000 2.371 33 I HA 0.285 4.452 4.170 -0.005 0.000 0.290 33 I C 0.761 176.903 176.117 0.040 0.000 1.028 33 I CA -0.766 60.523 61.300 -0.018 0.000 1.345 33 I CB 1.308 39.349 38.000 0.067 0.000 1.407 33 I HN 0.140 nan 8.210 nan 0.000 0.501 34 K N 5.525 125.944 120.400 0.031 0.000 2.297 34 K HA 0.403 4.720 4.320 -0.005 0.000 0.286 34 K C -1.036 175.575 176.600 0.019 0.000 1.053 34 K CA -0.342 55.963 56.287 0.029 0.000 0.940 34 K CB 0.861 33.369 32.500 0.014 0.000 1.019 34 K HN 0.407 nan 8.250 nan 0.000 0.475 35 V N 4.361 124.280 119.914 0.009 0.000 2.334 35 V HA 0.209 4.326 4.120 -0.005 0.000 0.281 35 V C -0.427 175.641 176.094 -0.044 0.000 1.016 35 V CA -0.738 61.515 62.300 -0.079 0.000 0.832 35 V CB 1.479 33.196 31.823 -0.178 0.000 0.999 35 V HN 0.820 nan 8.190 nan 0.000 0.439 36 T N 4.791 119.322 114.554 -0.037 0.000 2.749 36 T HA 0.450 4.797 4.350 -0.005 0.000 0.287 36 T C -0.134 174.586 174.700 0.033 0.000 0.970 36 T CA -0.290 61.815 62.100 0.009 0.000 0.980 36 T CB 1.392 70.272 68.868 0.021 0.000 0.924 36 T HN 0.327 nan 8.240 nan 0.000 0.456 37 V N 5.091 125.041 119.914 0.060 0.000 2.333 37 V HA 0.323 4.440 4.120 -0.005 0.000 0.274 37 V C 0.261 176.404 176.094 0.083 0.000 1.028 37 V CA -0.592 61.769 62.300 0.100 0.000 0.851 37 V CB 0.700 32.600 31.823 0.129 0.000 1.000 37 V HN 0.840 nan 8.190 nan 0.000 0.456 38 E N 3.337 123.589 120.200 0.086 0.000 2.235 38 E HA 0.650 4.997 4.350 -0.005 0.000 0.265 38 E C -0.912 175.565 176.600 -0.206 0.000 0.940 38 E CA -0.779 55.534 56.400 -0.146 0.000 0.819 38 E CB 1.716 31.351 29.700 -0.109 0.000 1.206 38 E HN 0.965 nan 8.360 nan 0.000 0.409 39 H N -1.727 117.121 119.070 -0.370 0.000 2.712 39 H HA 0.281 4.834 4.556 -0.005 0.000 0.226 39 H C -2.724 172.400 175.328 -0.340 0.000 1.422 39 H CA -2.017 53.815 56.048 -0.359 0.000 1.270 39 H CB -0.654 28.772 29.762 -0.561 0.000 1.891 39 H HN 0.209 nan 8.280 nan 0.000 0.518 40 P HA 0.019 nan 4.420 nan 0.000 0.269 40 P C 0.197 177.355 177.300 -0.237 0.000 1.209 40 P CA 0.029 62.859 63.100 -0.450 0.000 0.776 40 P CB 1.211 32.468 31.700 -0.737 0.000 0.876 41 D N 1.937 122.247 120.400 -0.150 0.000 2.368 41 D HA -0.002 4.635 4.640 -0.005 0.000 0.240 41 D C 0.515 176.759 176.300 -0.093 0.000 1.169 41 D CA 0.187 54.147 54.000 -0.067 0.000 0.906 41 D CB 0.294 41.072 40.800 -0.038 0.000 1.187 41 D HN 0.221 nan 8.370 nan 0.000 0.435 42 K N 1.481 121.858 120.400 -0.039 0.000 3.069 42 K HA -0.197 4.120 4.320 -0.005 0.000 0.267 42 K C 1.288 177.817 176.600 -0.118 0.000 1.082 42 K CA 0.806 57.054 56.287 -0.065 0.000 0.782 42 K CB -2.402 30.064 32.500 -0.057 0.000 1.230 42 K HN 0.519 nan 8.250 nan 0.000 0.488 43 L N -0.183 120.955 121.223 -0.142 0.000 2.191 43 L HA -0.103 4.234 4.340 -0.005 0.000 0.212 43 L C 2.245 179.074 176.870 -0.067 0.000 1.103 43 L CA 2.157 56.916 54.840 -0.134 0.000 0.769 43 L CB -0.450 41.551 42.059 -0.097 0.000 0.908 43 L HN 0.278 nan 8.230 nan 0.000 0.438 44 E N 0.537 120.484 120.200 -0.421 0.000 2.274 44 E HA -0.197 4.150 4.350 -0.005 0.000 0.194 44 E C 1.474 178.037 176.600 -0.063 0.000 0.996 44 E CA 1.282 57.408 56.400 -0.455 0.000 0.840 44 E CB -0.402 28.533 29.700 -1.275 0.000 0.772 44 E HN 0.775 nan 8.360 nan 0.000 0.491 45 E N 1.365 121.526 120.200 -0.066 0.000 2.122 45 E HA -0.008 4.339 4.350 -0.005 0.000 0.190 45 E C 1.969 178.599 176.600 0.050 0.000 0.977 45 E CA 0.433 56.838 56.400 0.008 0.000 0.820 45 E CB -0.075 29.613 29.700 -0.020 0.000 0.770 45 E HN 0.325 nan 8.360 nan 0.000 0.462 46 K N 0.588 121.034 120.400 0.077 0.000 2.057 46 K HA -0.089 4.229 4.320 -0.005 0.000 0.206 46 K C 2.027 178.758 176.600 0.218 0.000 1.050 46 K CA 0.853 57.227 56.287 0.145 0.000 0.935 46 K CB -0.290 32.299 32.500 0.149 0.000 0.715 46 K HN -0.016 nan 8.250 nan 0.000 0.439 47 F N 2.861 122.896 119.950 0.141 0.000 2.043 47 F HA -0.188 4.336 4.527 -0.005 0.000 0.297 47 F C -1.177 174.484 175.800 -0.232 0.000 1.118 47 F CA 1.378 59.327 58.000 -0.084 0.000 1.202 47 F CB -1.114 37.707 39.000 -0.298 0.000 0.965 47 F HN -0.007 nan 8.300 nan 0.000 0.482 48 P HA -0.158 nan 4.420 nan 0.000 0.222 48 P C 1.172 178.295 177.300 -0.296 0.000 1.147 48 P CA 1.703 64.567 63.100 -0.393 0.000 0.790 48 P CB -0.234 31.408 31.700 -0.096 0.000 0.780 49 Q N -0.635 119.058 119.800 -0.178 0.000 2.187 49 Q HA -0.024 4.313 4.340 -0.005 0.000 0.199 49 Q C 1.805 177.714 176.000 -0.153 0.000 0.957 49 Q CA 1.470 57.198 55.803 -0.125 0.000 0.857 49 Q CB -0.193 28.514 28.738 -0.052 0.000 0.929 49 Q HN 0.273 nan 8.270 nan 0.000 0.453 50 V N -4.242 115.557 119.914 -0.192 0.000 3.661 50 V HA 0.355 4.472 4.120 -0.005 0.000 0.271 50 V C 1.951 177.850 176.094 -0.326 0.000 1.315 50 V CA 0.567 62.759 62.300 -0.181 0.000 1.072 50 V CB -0.152 31.645 31.823 -0.043 0.000 0.830 50 V HN 0.140 nan 8.190 nan 0.000 0.443 51 A N 1.843 124.324 122.820 -0.565 0.000 1.870 51 A HA 0.086 4.403 4.320 -0.005 0.000 0.219 51 A C 1.632 178.986 177.584 -0.383 0.000 1.224 51 A CA 2.263 53.879 52.037 -0.702 0.000 0.650 51 A CB -1.029 17.319 19.000 -1.087 0.000 0.836 51 A HN 1.459 nan 8.150 nan 0.000 0.454 52 A N -1.721 120.919 122.820 -0.300 0.000 2.273 52 A HA 0.589 4.906 4.320 -0.005 0.000 0.320 52 A C 0.573 178.068 177.584 -0.148 0.000 1.358 52 A CA 0.267 52.189 52.037 -0.192 0.000 0.910 52 A CB 0.805 19.709 19.000 -0.160 0.000 1.159 52 A HN 0.343 nan 8.150 nan 0.000 0.526 53 T N 1.437 115.917 114.554 -0.123 0.000 3.397 53 T HA 0.450 4.797 4.350 -0.005 0.000 0.233 53 T C 1.684 176.312 174.700 -0.120 0.000 0.969 53 T CA 0.804 62.830 62.100 -0.124 0.000 1.316 53 T CB -0.929 67.885 68.868 -0.091 0.000 1.175 53 T HN 1.646 nan 8.240 nan 0.000 0.381 54 G N 2.206 110.954 108.800 -0.086 0.000 2.648 54 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.357 54 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.357 54 G C -0.363 174.497 174.900 -0.067 0.000 1.342 54 G CA 1.088 46.149 45.100 -0.066 0.000 0.978 54 G HN 0.542 nan 8.290 nan 0.000 0.532 55 D N 1.657 122.030 120.400 -0.045 0.000 2.970 55 D HA 0.521 5.158 4.640 -0.005 0.000 0.282 55 D C 0.806 177.070 176.300 -0.060 0.000 1.291 55 D CA 0.749 54.733 54.000 -0.027 0.000 0.967 55 D CB 0.021 40.843 40.800 0.036 0.000 1.017 55 D HN 0.675 nan 8.370 nan 0.000 0.512 56 G N 1.272 109.943 108.800 -0.215 0.000 2.504 56 G HA2 0.501 4.458 3.960 -0.005 0.000 0.288 56 G HA3 0.501 4.458 3.960 -0.005 0.000 0.288 56 G C -2.391 172.189 174.900 -0.532 0.000 1.182 56 G CA -1.059 43.755 45.100 -0.478 0.000 0.894 56 G HN 0.060 nan 8.290 nan 0.000 0.521 57 P HA 0.238 nan 4.420 nan 0.000 0.278 57 P C -0.163 176.967 177.300 -0.282 0.000 1.258 57 P CA -0.459 62.267 63.100 -0.623 0.000 0.811 57 P CB 1.855 33.006 31.700 -0.915 0.000 1.063 58 D N 0.114 120.404 120.400 -0.184 0.000 2.149 58 D HA 0.042 4.679 4.640 -0.005 0.000 0.201 58 D C 0.683 176.923 176.300 -0.101 0.000 0.972 58 D CA 1.440 55.370 54.000 -0.116 0.000 0.835 58 D CB 0.307 41.049 40.800 -0.097 0.000 0.966 58 D HN 0.346 nan 8.370 nan 0.000 0.476 59 I N 0.747 121.259 120.570 -0.097 0.000 2.545 59 I HA 0.360 4.527 4.170 -0.005 0.000 0.292 59 I C -0.702 175.399 176.117 -0.026 0.000 1.040 59 I CA -0.783 60.481 61.300 -0.061 0.000 1.068 59 I CB 3.236 41.251 38.000 0.025 0.000 1.251 59 I HN -0.211 nan 8.210 nan 0.000 0.424 60 I N 5.084 125.591 120.570 -0.104 0.000 2.498 60 I HA 0.487 4.654 4.170 -0.005 0.000 0.290 60 I C -1.616 174.650 176.117 0.249 0.000 1.032 60 I CA -0.418 60.907 61.300 0.041 0.000 1.073 60 I CB 1.504 39.249 38.000 -0.424 0.000 1.251 60 I HN 0.328 nan 8.210 nan 0.000 0.426 61 F N 7.860 128.039 119.950 0.381 0.000 2.411 61 F HA 0.538 5.062 4.527 -0.005 0.000 0.352 61 F C -0.487 175.616 175.800 0.505 0.000 1.123 61 F CA -0.137 58.105 58.000 0.403 0.000 1.044 61 F CB 1.227 40.394 39.000 0.278 0.000 1.135 61 F HN 0.423 nan 8.300 nan 0.000 0.461 62 W N 2.061 123.487 121.300 0.210 0.000 3.059 62 W HA 0.611 5.268 4.660 -0.005 0.000 0.329 62 W C -1.200 175.131 176.519 -0.314 0.000 1.246 62 W CA -1.437 55.900 57.345 -0.013 0.000 1.190 62 W CB 1.663 31.180 29.460 0.095 0.000 1.423 62 W HN 0.596 nan 8.180 nan 0.000 0.571 63 A N 3.129 125.577 122.820 -0.621 0.000 2.587 63 A HA -0.104 4.213 4.320 -0.005 0.000 0.235 63 A C 1.482 178.829 177.584 -0.394 0.000 1.044 63 A CA 1.235 53.040 52.037 -0.387 0.000 0.754 63 A CB -0.262 18.508 19.000 -0.383 0.000 0.968 63 A HN 0.783 nan 8.150 nan 0.000 0.509 64 H N 2.055 120.911 119.070 -0.358 0.000 2.489 64 H HA -0.187 4.366 4.556 -0.005 0.000 0.295 64 H C 1.034 176.263 175.328 -0.165 0.000 1.082 64 H CA 1.786 57.620 56.048 -0.357 0.000 1.295 64 H CB -0.422 29.268 29.762 -0.118 0.000 1.380 64 H HN 0.852 nan 8.280 nan 0.000 0.548 65 D N 0.529 120.470 120.400 -0.765 0.000 2.264 65 D HA -0.132 4.505 4.640 -0.005 0.000 0.208 65 D C 1.909 178.077 176.300 -0.220 0.000 0.966 65 D CA 0.477 54.180 54.000 -0.496 0.000 0.864 65 D CB -0.039 40.503 40.800 -0.431 0.000 0.933 65 D HN 0.095 nan 8.370 nan 0.000 0.499 66 R N -0.493 119.892 120.500 -0.192 0.000 2.200 66 R HA 0.079 4.416 4.340 -0.005 0.000 0.208 66 R C 1.339 177.414 176.300 -0.376 0.000 1.033 66 R CA 0.198 56.129 56.100 -0.282 0.000 1.000 66 R CB -0.585 29.524 30.300 -0.319 0.000 0.906 66 R HN 0.288 nan 8.270 nan 0.000 0.462 67 F N 0.505 120.248 119.950 -0.344 0.000 2.365 67 F HA 0.054 4.578 4.527 -0.005 0.000 0.300 67 F C 2.346 178.006 175.800 -0.234 0.000 1.090 67 F CA 0.583 58.449 58.000 -0.224 0.000 1.408 67 F CB -1.227 37.790 39.000 0.028 0.000 1.060 67 F HN 0.093 nan 8.300 nan 0.000 0.534 68 G N 0.166 108.932 108.800 -0.057 0.000 2.459 68 G HA2 -0.225 3.732 3.960 -0.005 0.000 0.217 68 G HA3 -0.225 3.732 3.960 -0.005 0.000 0.217 68 G C 2.109 176.681 174.900 -0.546 0.000 1.183 68 G CA 0.949 45.833 45.100 -0.360 0.000 0.776 68 G HN 0.466 nan 8.290 nan 0.000 0.552 69 G N -0.125 108.516 108.800 -0.265 0.000 2.440 69 G HA2 -0.222 3.735 3.960 -0.005 0.000 0.218 69 G HA3 -0.222 3.735 3.960 -0.005 0.000 0.218 69 G C 1.659 176.541 174.900 -0.029 0.000 1.154 69 G CA 1.178 46.187 45.100 -0.153 0.000 0.767 69 G HN 0.391 nan 8.290 nan 0.000 0.552 70 Y N 1.332 121.599 120.300 -0.055 0.000 2.128 70 Y HA -0.005 4.543 4.550 -0.005 0.000 0.284 70 Y C 3.140 178.978 175.900 -0.104 0.000 1.154 70 Y CA 0.207 58.294 58.100 -0.022 0.000 1.149 70 Y CB -1.262 37.218 38.460 0.033 0.000 0.976 70 Y HN 0.278 nan 8.280 nan 0.000 0.505 71 A N -0.163 122.618 122.820 -0.066 0.000 1.877 71 A HA -0.262 4.055 4.320 -0.005 0.000 0.216 71 A C 2.283 179.796 177.584 -0.118 0.000 1.186 71 A CA 1.702 53.655 52.037 -0.139 0.000 0.620 71 A CB -0.955 17.904 19.000 -0.234 0.000 0.822 71 A HN 0.518 nan 8.150 nan 0.000 0.443 72 Q N -0.250 119.390 119.800 -0.267 0.000 2.197 72 Q HA -0.163 4.174 4.340 -0.005 0.000 0.207 72 Q C 1.600 177.620 176.000 0.034 0.000 0.984 72 Q CA 1.753 57.563 55.803 0.013 0.000 0.869 72 Q CB -0.138 28.618 28.738 0.031 0.000 0.906 72 Q HN 0.569 nan 8.270 nan 0.000 0.426 73 S N -1.081 114.625 115.700 0.011 0.000 2.593 73 S HA 0.149 4.616 4.470 -0.005 0.000 0.217 73 S C 0.794 175.394 174.600 0.000 0.000 0.966 73 S CA 0.521 58.727 58.200 0.011 0.000 0.914 73 S CB 0.436 63.647 63.200 0.018 0.000 0.776 73 S HN 0.699 nan 8.310 nan 0.000 0.523 74 G N 1.467 110.276 108.800 0.015 0.000 2.198 74 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.260 74 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.260 74 G C 0.504 175.395 174.900 -0.015 0.000 1.025 74 G CA 0.444 45.551 45.100 0.011 0.000 0.769 74 G HN 0.539 nan 8.290 nan 0.000 0.507 75 L N -1.320 119.896 121.223 -0.011 0.000 2.529 75 L HA 0.379 4.716 4.340 -0.005 0.000 0.223 75 L C 1.266 178.148 176.870 0.020 0.000 1.113 75 L CA 0.314 55.126 54.840 -0.046 0.000 0.861 75 L CB 0.044 42.044 42.059 -0.098 0.000 1.012 75 L HN 0.216 nan 8.230 nan 0.000 0.461 76 L N 0.082 121.316 121.223 0.019 0.000 2.329 76 L HA 0.588 4.925 4.340 -0.005 0.000 0.279 76 L C 0.268 177.136 176.870 -0.002 0.000 1.014 76 L CA -0.634 54.198 54.840 -0.014 0.000 0.814 76 L CB 1.765 43.780 42.059 -0.073 0.000 1.257 76 L HN -0.102 nan 8.230 nan 0.000 0.424 77 A N 2.176 124.992 122.820 -0.007 0.000 2.407 77 A HA 0.190 4.507 4.320 -0.005 0.000 0.248 77 A C 0.060 177.652 177.584 0.013 0.000 1.082 77 A CA -0.247 51.794 52.037 0.007 0.000 0.785 77 A CB 0.333 19.338 19.000 0.008 0.000 1.020 77 A HN 0.797 nan 8.150 nan 0.000 0.489 78 E N 1.442 121.655 120.200 0.021 0.000 2.344 78 E HA 0.344 4.691 4.350 -0.005 0.000 0.270 78 E C -0.154 176.447 176.600 0.002 0.000 1.021 78 E CA -0.328 56.084 56.400 0.019 0.000 0.887 78 E CB 0.263 29.977 29.700 0.024 0.000 0.997 78 E HN 0.552 nan 8.360 nan 0.000 0.429 79 I N 1.388 121.940 120.570 -0.029 0.000 2.677 79 I HA 0.409 4.576 4.170 -0.005 0.000 0.305 79 I C 0.150 176.227 176.117 -0.066 0.000 0.988 79 I CA -0.673 60.593 61.300 -0.057 0.000 1.260 79 I CB 1.868 39.739 38.000 -0.215 0.000 1.410 79 I HN 0.442 nan 8.210 nan 0.000 0.523 80 T N 0.543 115.080 114.554 -0.029 0.000 3.532 80 T HA 0.446 4.793 4.350 -0.005 0.000 0.241 80 T C -2.372 172.325 174.700 -0.005 0.000 1.238 80 T CA -1.268 60.818 62.100 -0.025 0.000 1.405 80 T CB -0.377 68.494 68.868 0.005 0.000 0.971 80 T HN 0.564 nan 8.240 nan 0.000 0.640 81 P HA 0.270 nan 4.420 nan 0.000 0.271 81 P C -0.308 177.018 177.300 0.043 0.000 1.216 81 P CA -0.059 63.082 63.100 0.068 0.000 0.776 81 P CB 0.878 32.701 31.700 0.205 0.000 0.881 82 D N 1.593 122.055 120.400 0.103 0.000 2.398 82 D HA 0.062 4.699 4.640 -0.005 0.000 0.247 82 D C 1.159 177.508 176.300 0.082 0.000 1.227 82 D CA -0.460 53.583 54.000 0.072 0.000 0.980 82 D CB 0.527 41.373 40.800 0.076 0.000 1.106 82 D HN 0.088 nan 8.370 nan 0.000 0.493 83 K N 0.133 120.556 120.400 0.038 0.000 2.097 83 K HA -0.098 4.219 4.320 -0.005 0.000 0.206 83 K C 1.875 178.506 176.600 0.051 0.000 1.049 83 K CA 1.803 58.100 56.287 0.017 0.000 0.933 83 K CB -0.805 31.697 32.500 0.003 0.000 0.717 83 K HN 0.481 nan 8.250 nan 0.000 0.442 84 A N -0.154 122.714 122.820 0.081 0.000 1.877 84 A HA -0.107 4.210 4.320 -0.005 0.000 0.216 84 A C 2.193 179.846 177.584 0.115 0.000 1.186 84 A CA 1.491 53.578 52.037 0.082 0.000 0.620 84 A CB -0.930 18.123 19.000 0.088 0.000 0.822 84 A HN 0.450 nan 8.150 nan 0.000 0.443 85 F N 0.779 120.779 119.950 0.083 0.000 2.102 85 F HA -0.224 4.300 4.527 -0.005 0.000 0.298 85 F C 2.579 178.524 175.800 0.241 0.000 1.105 85 F CA 2.276 60.369 58.000 0.154 0.000 1.239 85 F CB -0.425 38.692 39.000 0.195 0.000 0.991 85 F HN 0.324 nan 8.300 nan 0.000 0.474 86 Q N -0.592 119.347 119.800 0.231 0.000 2.152 86 Q HA -0.292 4.045 4.340 -0.005 0.000 0.206 86 Q C 1.701 177.832 176.000 0.218 0.000 0.985 86 Q CA 1.970 57.870 55.803 0.161 0.000 0.863 86 Q CB -0.485 28.116 28.738 -0.228 0.000 0.904 86 Q HN 0.430 nan 8.270 nan 0.000 0.422 87 D N 0.238 120.673 120.400 0.060 0.000 2.350 87 D HA -0.089 4.548 4.640 -0.005 0.000 0.216 87 D C 1.145 177.410 176.300 -0.059 0.000 0.968 87 D CA 0.761 54.774 54.000 0.021 0.000 0.894 87 D CB 0.196 40.996 40.800 -0.000 0.000 0.909 87 D HN 0.101 nan 8.370 nan 0.000 0.520 88 K N -0.906 119.401 120.400 -0.155 0.000 2.296 88 K HA 0.025 4.342 4.320 -0.005 0.000 0.200 88 K C -0.150 176.274 176.600 -0.294 0.000 1.048 88 K CA 0.256 56.383 56.287 -0.267 0.000 0.966 88 K CB 0.482 32.716 32.500 -0.443 0.000 0.754 88 K HN 0.110 nan 8.250 nan 0.000 0.466 89 L N 0.292 121.382 121.223 -0.221 0.000 2.334 89 L HA 0.259 4.596 4.340 -0.005 0.000 0.273 89 L C -0.405 176.326 176.870 -0.233 0.000 1.013 89 L CA -0.894 53.765 54.840 -0.302 0.000 0.816 89 L CB 0.526 42.291 42.059 -0.491 0.000 1.278 89 L HN -0.036 nan 8.230 nan 0.000 0.431 90 Y N 3.336 123.550 120.300 -0.143 0.000 2.805 90 Y HA -0.035 4.512 4.550 -0.005 0.000 0.331 90 Y C -1.217 174.652 175.900 -0.051 0.000 1.241 90 Y CA -0.667 57.404 58.100 -0.048 0.000 1.546 90 Y CB -0.188 38.264 38.460 -0.015 0.000 1.248 90 Y HN 0.564 nan 8.280 nan 0.000 0.559 91 P HA -0.261 nan 4.420 nan 0.000 0.216 91 P C 1.536 179.006 177.300 0.282 0.000 1.153 91 P CA 1.764 65.065 63.100 0.334 0.000 0.858 91 P CB -0.174 31.697 31.700 0.284 0.000 0.789 92 F N 0.151 120.201 119.950 0.167 0.000 2.250 92 F HA -0.170 4.354 4.527 -0.004 0.000 0.301 92 F C 1.826 177.652 175.800 0.044 0.000 1.077 92 F CA 1.682 59.738 58.000 0.093 0.000 1.348 92 F CB -2.148 36.882 39.000 0.049 0.000 1.040 92 F HN -0.078 nan 8.300 nan 0.000 0.509 93 T N -3.518 110.585 114.554 -0.753 0.000 2.951 93 T HA -0.173 4.174 4.350 -0.005 0.000 0.268 93 T C 1.544 176.042 174.700 -0.337 0.000 1.073 93 T CA 0.964 62.646 62.100 -0.696 0.000 1.134 93 T CB -1.193 67.217 68.868 -0.763 0.000 0.884 93 T HN 0.594 nan 8.240 nan 0.000 0.479 94 W N 2.119 123.345 121.300 -0.123 0.000 2.374 94 W HA 0.038 4.695 4.660 -0.006 0.000 0.288 94 W C 1.800 178.312 176.519 -0.012 0.000 1.218 94 W CA 0.292 57.616 57.345 -0.035 0.000 1.245 94 W CB -0.101 29.363 29.460 0.006 0.000 1.126 94 W HN 0.232 nan 8.180 nan 0.000 0.545 95 D N -0.131 120.381 120.400 0.187 0.000 2.350 95 D HA -0.085 4.553 4.640 -0.005 0.000 0.216 95 D C 2.007 178.264 176.300 -0.073 0.000 0.968 95 D CA 1.231 55.272 54.000 0.069 0.000 0.894 95 D CB -0.395 40.370 40.800 -0.057 0.000 0.909 95 D HN 0.176 nan 8.370 nan 0.000 0.520 96 A N 0.386 123.141 122.820 -0.108 0.000 2.123 96 A HA 0.018 4.335 4.320 -0.005 0.000 0.214 96 A C 1.792 179.372 177.584 -0.005 0.000 1.152 96 A CA 0.571 52.452 52.037 -0.260 0.000 0.728 96 A CB 0.103 18.718 19.000 -0.641 0.000 0.814 96 A HN 0.196 nan 8.150 nan 0.000 0.464 97 V N -3.247 116.744 119.914 0.129 0.000 3.070 97 V HA 0.394 4.511 4.120 -0.005 0.000 0.345 97 V C 0.103 176.372 176.094 0.292 0.000 1.403 97 V CA -0.700 61.749 62.300 0.249 0.000 1.155 97 V CB -0.736 31.227 31.823 0.234 0.000 1.140 97 V HN 0.330 nan 8.190 nan 0.000 0.505 98 R N 0.607 121.283 120.500 0.294 0.000 2.404 98 R HA 0.603 4.940 4.340 -0.005 0.000 0.291 98 R C -1.572 174.961 176.300 0.388 0.000 1.025 98 R CA -0.512 55.766 56.100 0.297 0.000 0.991 98 R CB 1.820 32.285 30.300 0.274 0.000 1.053 98 R HN 0.511 nan 8.270 nan 0.000 0.479 99 Y N 1.753 122.164 120.300 0.186 0.000 2.329 99 Y HA 0.106 4.653 4.550 -0.005 0.000 0.328 99 Y C -0.415 175.565 175.900 0.133 0.000 0.992 99 Y CA -0.653 57.554 58.100 0.179 0.000 1.151 99 Y CB 1.296 39.855 38.460 0.166 0.000 1.150 99 Y HN 0.815 nan 8.280 nan 0.000 0.450 100 N N 4.103 122.652 118.700 -0.252 0.000 2.727 100 N HA -0.240 4.497 4.740 -0.005 0.000 0.249 100 N C 0.844 176.341 175.510 -0.022 0.000 1.048 100 N CA 1.460 54.423 53.050 -0.145 0.000 0.714 100 N CB -0.866 37.543 38.487 -0.131 0.000 0.959 100 N HN 1.194 nan 8.380 nan 0.000 0.544 101 G N -1.493 107.308 108.800 0.003 0.000 2.205 101 G HA2 -0.368 3.589 3.960 -0.005 0.000 0.261 101 G HA3 -0.368 3.589 3.960 -0.005 0.000 0.261 101 G C 0.031 174.955 174.900 0.041 0.000 0.980 101 G CA 0.780 45.884 45.100 0.008 0.000 0.632 101 G HN 0.448 nan 8.290 nan 0.000 0.533 102 K N 0.138 120.585 120.400 0.078 0.000 2.159 102 K HA 0.583 4.900 4.320 -0.005 0.000 0.266 102 K C -0.287 176.380 176.600 0.110 0.000 0.975 102 K CA -1.084 55.249 56.287 0.078 0.000 0.865 102 K CB 1.759 34.310 32.500 0.086 0.000 1.087 102 K HN -0.002 nan 8.250 nan 0.000 0.446 103 L N 4.014 125.276 121.223 0.065 0.000 2.410 103 L HA 0.064 4.402 4.340 -0.005 0.000 0.273 103 L C 0.645 177.561 176.870 0.076 0.000 1.144 103 L CA 0.369 55.257 54.840 0.080 0.000 0.863 103 L CB 0.427 42.476 42.059 -0.016 0.000 1.140 103 L HN 0.619 nan 8.230 nan 0.000 0.463 104 I N 0.767 121.413 120.570 0.127 0.000 4.147 104 I HA 0.740 4.907 4.170 -0.005 0.000 0.329 104 I C 0.218 176.385 176.117 0.083 0.000 1.424 104 I CA -0.270 61.087 61.300 0.094 0.000 1.127 104 I CB -0.039 38.034 38.000 0.121 0.000 1.128 104 I HN 0.400 nan 8.210 nan 0.000 0.417 105 A N -0.312 122.578 122.820 0.117 0.000 2.586 105 A HA 0.729 5.046 4.320 -0.005 0.000 0.291 105 A C -2.076 175.560 177.584 0.086 0.000 1.062 105 A CA -0.534 51.602 52.037 0.165 0.000 0.666 105 A CB 0.430 19.700 19.000 0.450 0.000 1.281 105 A HN 0.100 nan 8.150 nan 0.000 0.421 106 Y N 0.642 121.044 120.300 0.171 0.000 2.326 106 Y HA 0.466 5.013 4.550 -0.005 0.000 0.337 106 Y C -2.206 173.674 175.900 -0.034 0.000 1.023 106 Y CA -1.949 56.210 58.100 0.098 0.000 1.143 106 Y CB 1.236 39.757 38.460 0.102 0.000 1.183 106 Y HN 0.372 nan 8.280 nan 0.000 0.485 107 P HA 0.016 nan 4.420 nan 0.000 0.267 107 P C -0.079 177.191 177.300 -0.049 0.000 1.205 107 P CA 0.374 63.378 63.100 -0.159 0.000 0.765 107 P CB 0.905 32.344 31.700 -0.435 0.000 0.828 108 I N 1.581 122.167 120.570 0.026 0.000 3.345 108 I HA 0.325 4.492 4.170 -0.005 0.000 0.258 108 I C 0.955 177.116 176.117 0.074 0.000 1.134 108 I CA 0.429 61.790 61.300 0.101 0.000 1.457 108 I CB -1.060 37.075 38.000 0.225 0.000 1.425 108 I HN 0.257 nan 8.210 nan 0.000 0.461 109 A N 0.607 123.461 122.820 0.057 0.000 2.515 109 A HA 0.771 5.088 4.320 -0.005 0.000 0.296 109 A C -1.277 176.325 177.584 0.030 0.000 1.094 109 A CA -0.378 51.691 52.037 0.053 0.000 0.718 109 A CB 2.141 21.181 19.000 0.067 0.000 1.307 109 A HN -0.122 nan 8.150 nan 0.000 0.408 110 V N 1.463 121.405 119.914 0.045 0.000 2.638 110 V HA 0.597 4.714 4.120 -0.005 0.000 0.306 110 V C -0.503 175.648 176.094 0.095 0.000 1.052 110 V CA -0.401 61.940 62.300 0.068 0.000 0.885 110 V CB 1.677 33.550 31.823 0.084 0.000 0.999 110 V HN 1.071 nan 8.190 nan 0.000 0.424 111 E N 4.117 124.396 120.200 0.132 0.000 2.317 111 E HA 0.924 5.271 4.350 -0.005 0.000 0.270 111 E C -0.993 175.730 176.600 0.205 0.000 0.885 111 E CA -0.948 55.545 56.400 0.154 0.000 0.760 111 E CB 2.749 32.568 29.700 0.197 0.000 1.227 111 E HN 0.886 nan 8.360 nan 0.000 0.434 112 A N 2.645 125.569 122.820 0.173 0.000 2.605 112 A HA 0.448 4.765 4.320 -0.005 0.000 0.294 112 A C -1.056 176.583 177.584 0.092 0.000 1.062 112 A CA -0.917 51.217 52.037 0.162 0.000 0.682 112 A CB 0.904 19.965 19.000 0.101 0.000 1.278 112 A HN 0.611 nan 8.150 nan 0.000 0.410 113 L N 1.235 122.501 121.223 0.071 0.000 2.483 113 L HA 0.410 4.747 4.340 -0.005 0.000 0.275 113 L C 0.649 177.515 176.870 -0.006 0.000 1.220 113 L CA 0.234 55.072 54.840 -0.003 0.000 0.833 113 L CB 0.915 42.957 42.059 -0.029 0.000 1.102 113 L HN 0.754 nan 8.230 nan 0.000 0.490 114 S N 1.181 116.879 115.700 -0.003 0.000 2.697 114 S HA 0.509 4.976 4.470 -0.005 0.000 0.289 114 S C -0.852 173.731 174.600 -0.027 0.000 1.149 114 S CA -0.718 57.487 58.200 0.008 0.000 0.850 114 S CB 1.853 65.099 63.200 0.076 0.000 1.151 114 S HN 0.411 nan 8.310 nan 0.000 0.491 115 L N 2.349 123.542 121.223 -0.051 0.000 2.281 115 L HA 0.519 4.856 4.340 -0.005 0.000 0.285 115 L C -1.385 175.483 176.870 -0.005 0.000 1.074 115 L CA -0.255 54.534 54.840 -0.086 0.000 0.817 115 L CB 0.150 42.128 42.059 -0.136 0.000 1.168 115 L HN 0.581 nan 8.230 nan 0.000 0.434 116 I N 5.738 126.264 120.570 -0.074 0.000 2.404 116 I HA 0.300 4.467 4.170 -0.005 0.000 0.293 116 I C -0.974 175.108 176.117 -0.058 0.000 0.992 116 I CA -0.740 60.493 61.300 -0.112 0.000 1.149 116 I CB 1.466 39.239 38.000 -0.378 0.000 1.315 116 I HN 0.458 nan 8.210 nan 0.000 0.446 117 Y N 4.193 124.510 120.300 0.030 0.000 2.512 117 Y HA 0.506 5.053 4.550 -0.004 0.000 0.348 117 Y C -0.711 175.439 175.900 0.416 0.000 0.990 117 Y CA -1.641 56.584 58.100 0.208 0.000 1.033 117 Y CB 0.818 39.320 38.460 0.070 0.000 1.259 117 Y HN 0.449 nan 8.280 nan 0.000 0.461 118 N N 3.183 122.133 118.700 0.417 0.000 2.406 118 N HA 0.123 4.860 4.740 -0.005 0.000 0.251 118 N C 0.208 175.766 175.510 0.079 0.000 1.069 118 N CA -0.041 53.074 53.050 0.110 0.000 0.947 118 N CB 0.952 39.390 38.487 -0.082 0.000 1.111 118 N HN 0.910 nan 8.380 nan 0.000 0.497 119 K N 1.870 122.241 120.400 -0.047 0.000 2.280 119 K HA -0.100 4.217 4.320 -0.005 0.000 0.202 119 K C 0.251 176.872 176.600 0.035 0.000 1.047 119 K CA 1.038 57.336 56.287 0.018 0.000 0.942 119 K CB 0.356 32.811 32.500 -0.075 0.000 0.739 119 K HN 0.512 nan 8.250 nan 0.000 0.457 120 D N 0.260 120.658 120.400 -0.002 0.000 2.234 120 D HA -0.060 4.577 4.640 -0.005 0.000 0.205 120 D C 1.525 177.830 176.300 0.007 0.000 0.962 120 D CA 0.691 54.686 54.000 -0.007 0.000 0.855 120 D CB 0.220 41.002 40.800 -0.031 0.000 0.951 120 D HN 0.019 nan 8.370 nan 0.000 0.500 121 L N -0.480 120.756 121.223 0.021 0.000 2.298 121 L HA 0.195 4.532 4.340 -0.005 0.000 0.209 121 L C 0.404 177.308 176.870 0.058 0.000 1.084 121 L CA 0.597 55.456 54.840 0.031 0.000 0.816 121 L CB 0.016 42.093 42.059 0.029 0.000 0.967 121 L HN -0.045 nan 8.230 nan 0.000 0.460 122 L N 0.783 122.068 121.223 0.103 0.000 2.457 122 L HA 0.386 4.723 4.340 -0.005 0.000 0.259 122 L C -1.955 175.017 176.870 0.171 0.000 1.377 122 L CA -0.749 54.162 54.840 0.117 0.000 0.887 122 L CB 1.189 43.328 42.059 0.133 0.000 1.085 122 L HN -0.173 nan 8.230 nan 0.000 0.509 123 P HA -0.046 nan 4.420 nan 0.000 0.222 123 P C -0.411 176.927 177.300 0.064 0.000 1.147 123 P CA 0.899 64.072 63.100 0.122 0.000 0.790 123 P CB 0.229 31.962 31.700 0.055 0.000 0.780 124 N N 1.101 119.789 118.700 -0.021 0.000 2.776 124 N HA 0.229 4.966 4.740 -0.005 0.000 0.245 124 N C -2.504 172.894 175.510 -0.187 0.000 1.121 124 N CA -1.219 51.766 53.050 -0.109 0.000 0.852 124 N CB 1.416 39.861 38.487 -0.071 0.000 1.142 124 N HN 0.213 nan 8.380 nan 0.000 0.514 125 P HA 0.231 nan 4.420 nan 0.000 0.272 125 P C -2.536 174.597 177.300 -0.278 0.000 1.230 125 P CA -0.881 61.985 63.100 -0.391 0.000 0.788 125 P CB 0.001 31.233 31.700 -0.780 0.000 0.949 126 P HA 0.141 nan 4.420 nan 0.000 0.271 126 P C 0.431 177.605 177.300 -0.210 0.000 1.216 126 P CA -0.012 62.977 63.100 -0.185 0.000 0.776 126 P CB 1.065 32.664 31.700 -0.169 0.000 0.881 127 K N 0.333 120.638 120.400 -0.159 0.000 2.305 127 K HA 0.043 4.360 4.320 -0.005 0.000 0.199 127 K C 0.977 177.497 176.600 -0.134 0.000 1.047 127 K CA 0.934 57.134 56.287 -0.146 0.000 0.976 127 K CB 0.098 32.534 32.500 -0.107 0.000 0.765 127 K HN 0.658 nan 8.250 nan 0.000 0.474 128 T N -4.266 110.216 114.554 -0.119 0.000 2.900 128 T HA 0.199 4.546 4.350 -0.005 0.000 0.295 128 T C 0.225 174.890 174.700 -0.058 0.000 1.044 128 T CA -0.938 61.126 62.100 -0.060 0.000 0.995 128 T CB 1.025 69.881 68.868 -0.020 0.000 1.072 128 T HN 0.151 nan 8.240 nan 0.000 0.473 129 W N 0.852 122.120 121.300 -0.053 0.000 2.374 129 W HA 0.054 4.710 4.660 -0.007 0.000 0.288 129 W C 2.120 178.657 176.519 0.029 0.000 1.218 129 W CA 0.976 58.298 57.345 -0.039 0.000 1.245 129 W CB -0.207 29.134 29.460 -0.199 0.000 1.126 129 W HN 0.835 nan 8.180 nan 0.000 0.545 130 E N 0.118 120.408 120.200 0.149 0.000 2.209 130 E HA -0.209 4.138 4.350 -0.005 0.000 0.196 130 E C 1.580 178.316 176.600 0.227 0.000 0.993 130 E CA 1.450 57.972 56.400 0.204 0.000 0.819 130 E CB -0.295 29.448 29.700 0.072 0.000 0.745 130 E HN 0.367 nan 8.360 nan 0.000 0.477 131 E N -0.123 120.150 120.200 0.121 0.000 2.347 131 E HA -0.069 4.278 4.350 -0.005 0.000 0.196 131 E C 1.723 178.358 176.600 0.059 0.000 1.008 131 E CA 0.262 56.699 56.400 0.062 0.000 0.852 131 E CB 0.013 29.712 29.700 -0.001 0.000 0.783 131 E HN 0.314 nan 8.360 nan 0.000 0.505 132 I N 1.239 121.880 120.570 0.118 0.000 2.226 132 I HA -0.193 3.974 4.170 -0.005 0.000 0.245 132 I C -0.830 175.248 176.117 -0.064 0.000 1.100 132 I CA 0.950 62.288 61.300 0.063 0.000 1.374 132 I CB -1.047 37.037 38.000 0.140 0.000 1.057 132 I HN 0.073 nan 8.210 nan 0.000 0.413 133 P HA -0.197 nan 4.420 nan 0.000 0.215 133 P C 1.453 178.580 177.300 -0.288 0.000 1.153 133 P CA 1.893 64.688 63.100 -0.508 0.000 0.853 133 P CB -0.023 31.528 31.700 -0.249 0.000 0.788 134 A N -0.924 121.844 122.820 -0.086 0.000 1.930 134 A HA -0.140 4.177 4.320 -0.005 0.000 0.217 134 A C 2.126 179.697 177.584 -0.022 0.000 1.175 134 A CA 1.215 53.238 52.037 -0.024 0.000 0.627 134 A CB -1.605 17.398 19.000 0.006 0.000 0.815 134 A HN 0.139 nan 8.150 nan 0.000 0.443 135 L N 0.378 121.583 121.223 -0.030 0.000 2.046 135 L HA -0.164 4.173 4.340 -0.005 0.000 0.208 135 L C 1.928 178.793 176.870 -0.008 0.000 1.077 135 L CA 2.710 57.541 54.840 -0.016 0.000 0.747 135 L CB -0.661 41.387 42.059 -0.019 0.000 0.896 135 L HN 0.494 nan 8.230 nan 0.000 0.432 136 D N -0.830 119.546 120.400 -0.040 0.000 2.117 136 D HA -0.212 4.425 4.640 -0.005 0.000 0.197 136 D C 2.104 178.445 176.300 0.068 0.000 0.987 136 D CA 1.387 55.397 54.000 0.017 0.000 0.829 136 D CB 0.053 40.861 40.800 0.013 0.000 0.961 136 D HN 0.282 nan 8.370 nan 0.000 0.460 137 K N 0.080 120.518 120.400 0.063 0.000 2.044 137 K HA -0.185 4.133 4.320 -0.005 0.000 0.210 137 K C 2.154 178.787 176.600 0.055 0.000 1.049 137 K CA 1.494 57.835 56.287 0.090 0.000 0.927 137 K CB -0.201 32.350 32.500 0.087 0.000 0.713 137 K HN 0.401 nan 8.250 nan 0.000 0.443 138 E N 0.665 120.886 120.200 0.035 0.000 2.150 138 E HA -0.134 4.214 4.350 -0.005 0.000 0.193 138 E C 2.081 178.698 176.600 0.028 0.000 0.985 138 E CA 0.713 57.129 56.400 0.027 0.000 0.814 138 E CB -0.043 29.667 29.700 0.018 0.000 0.752 138 E HN 0.232 nan 8.360 nan 0.000 0.466 139 L N 0.788 122.031 121.223 0.034 0.000 2.162 139 L HA -0.083 4.254 4.340 -0.005 0.000 0.205 139 L C 2.295 179.188 176.870 0.038 0.000 1.086 139 L CA 0.672 55.533 54.840 0.035 0.000 0.778 139 L CB -0.063 42.021 42.059 0.041 0.000 0.928 139 L HN -0.049 nan 8.230 nan 0.000 0.446 140 K N 0.305 120.735 120.400 0.049 0.000 2.147 140 K HA -0.074 4.243 4.320 -0.005 0.000 0.205 140 K C 2.000 178.619 176.600 0.032 0.000 1.049 140 K CA 1.339 57.653 56.287 0.046 0.000 0.936 140 K CB -0.306 32.230 32.500 0.060 0.000 0.722 140 K HN 0.258 nan 8.250 nan 0.000 0.446 141 A N 1.370 124.208 122.820 0.030 0.000 2.209 141 A HA -0.096 4.221 4.320 -0.005 0.000 0.212 141 A C 1.368 178.962 177.584 0.017 0.000 1.158 141 A CA 1.048 53.098 52.037 0.022 0.000 0.742 141 A CB -0.085 18.927 19.000 0.022 0.000 0.790 141 A HN 0.222 nan 8.150 nan 0.000 0.472 142 K N -1.322 119.088 120.400 0.018 0.000 2.455 142 K HA 0.315 4.632 4.320 -0.005 0.000 0.206 142 K C 0.829 177.436 176.600 0.012 0.000 1.027 142 K CA 0.300 56.595 56.287 0.013 0.000 1.113 142 K CB 0.335 32.843 32.500 0.012 0.000 0.850 142 K HN 0.481 nan 8.250 nan 0.000 0.503 143 G N 2.113 110.922 108.800 0.015 0.000 2.155 143 G HA2 -0.261 3.696 3.960 -0.005 0.000 0.257 143 G HA3 -0.261 3.696 3.960 -0.005 0.000 0.257 143 G C -0.060 174.849 174.900 0.015 0.000 0.983 143 G CA 0.523 45.631 45.100 0.013 0.000 0.676 143 G HN 0.137 nan 8.290 nan 0.000 0.528 144 K N 0.084 120.497 120.400 0.022 0.000 2.306 144 K HA 0.773 5.090 4.320 -0.005 0.000 0.236 144 K C 0.339 176.966 176.600 0.045 0.000 1.013 144 K CA -0.012 56.291 56.287 0.027 0.000 0.857 144 K CB 1.790 34.304 32.500 0.023 0.000 1.214 144 K HN 0.575 nan 8.250 nan 0.000 0.449 145 S N -1.360 114.375 115.700 0.058 0.000 2.607 145 S HA 0.575 5.042 4.470 -0.005 0.000 0.303 145 S C 0.779 175.433 174.600 0.090 0.000 1.086 145 S CA -0.369 57.879 58.200 0.080 0.000 0.995 145 S CB 1.817 65.070 63.200 0.088 0.000 1.084 145 S HN 0.566 nan 8.310 nan 0.000 0.507 146 A N 0.647 123.522 122.820 0.092 0.000 1.897 146 A HA 0.373 4.690 4.320 -0.005 0.000 0.215 146 A C 0.573 178.228 177.584 0.119 0.000 1.181 146 A CA 1.010 53.099 52.037 0.086 0.000 0.620 146 A CB -0.596 18.434 19.000 0.051 0.000 0.821 146 A HN 1.039 nan 8.150 nan 0.000 0.443 147 L N -0.982 120.329 121.223 0.148 0.000 2.505 147 L HA 0.677 5.014 4.340 -0.005 0.000 0.266 147 L C -1.291 175.719 176.870 0.234 0.000 0.954 147 L CA -0.178 54.782 54.840 0.200 0.000 0.852 147 L CB 1.727 43.917 42.059 0.217 0.000 1.282 147 L HN 0.289 nan 8.230 nan 0.000 0.403 148 M N 6.211 125.961 119.600 0.249 0.000 2.326 148 M HA 0.646 5.123 4.480 -0.005 0.000 0.292 148 M C -1.405 175.063 176.300 0.280 0.000 1.081 148 M CA -0.465 54.955 55.300 0.200 0.000 0.919 148 M CB 2.066 34.735 32.600 0.115 0.000 1.634 148 M HN 0.585 nan 8.290 nan 0.000 0.451 149 F N 0.142 120.123 119.950 0.053 0.000 2.711 149 F HA 0.600 5.124 4.527 -0.005 0.000 0.313 149 F C -0.815 174.965 175.800 -0.032 0.000 1.141 149 F CA -1.369 56.642 58.000 0.018 0.000 0.941 149 F CB 0.893 39.981 39.000 0.147 0.000 1.349 149 F HN 0.495 nan 8.300 nan 0.000 0.464 150 N N 1.726 120.347 118.700 -0.132 0.000 2.427 150 N HA 0.144 4.881 4.740 -0.005 0.000 0.269 150 N C 0.071 175.477 175.510 -0.173 0.000 1.235 150 N CA 0.070 52.953 53.050 -0.278 0.000 0.934 150 N CB 0.387 38.494 38.487 -0.634 0.000 1.121 150 N HN 0.800 nan 8.380 nan 0.000 0.480 151 L N 2.075 123.161 121.223 -0.229 0.000 2.607 151 L HA 0.097 4.434 4.340 -0.005 0.000 0.228 151 L C 1.666 178.543 176.870 0.011 0.000 1.123 151 L CA 0.001 54.747 54.840 -0.157 0.000 0.890 151 L CB -0.046 41.867 42.059 -0.242 0.000 1.103 151 L HN 0.465 nan 8.230 nan 0.000 0.468 152 Q N 0.380 120.197 119.800 0.029 0.000 2.137 152 Q HA 0.014 4.351 4.340 -0.005 0.000 0.198 152 Q C 0.301 176.388 176.000 0.146 0.000 0.960 152 Q CA 0.907 56.746 55.803 0.061 0.000 0.847 152 Q CB 0.046 28.806 28.738 0.036 0.000 0.915 152 Q HN 0.331 nan 8.270 nan 0.000 0.448 153 E N 0.794 121.144 120.200 0.249 0.000 2.174 153 E HA 0.147 4.494 4.350 -0.005 0.000 0.282 153 E C -1.823 175.097 176.600 0.534 0.000 0.992 153 E CA -2.239 54.390 56.400 0.382 0.000 0.803 153 E CB 1.310 31.293 29.700 0.470 0.000 1.090 153 E HN -0.121 nan 8.360 nan 0.000 0.396 154 P HA -0.186 nan 4.420 nan 0.000 0.219 154 P C 0.830 178.651 177.300 0.868 0.000 1.146 154 P CA 0.875 64.364 63.100 0.647 0.000 0.808 154 P CB 0.044 32.123 31.700 0.631 0.000 0.779 155 Y N -0.893 119.873 120.300 0.777 0.000 2.207 155 Y HA -0.228 4.320 4.550 -0.004 0.000 0.287 155 Y C 1.781 177.974 175.900 0.489 0.000 1.156 155 Y CA 1.666 60.173 58.100 0.679 0.000 1.182 155 Y CB -0.730 37.890 38.460 0.265 0.000 0.979 155 Y HN -0.135 nan 8.280 nan 0.000 0.521 156 F N -0.896 119.434 119.950 0.632 0.000 2.473 156 F HA -0.058 4.466 4.527 -0.005 0.000 0.294 156 F C 2.545 178.664 175.800 0.532 0.000 1.103 156 F CA 1.435 59.772 58.000 0.562 0.000 1.442 156 F CB -0.602 38.786 39.000 0.647 0.000 1.097 156 F HN 0.094 nan 8.300 nan 0.000 0.547 157 T N -3.424 111.534 114.554 0.673 0.000 3.035 157 T HA -0.169 4.178 4.350 -0.005 0.000 0.259 157 T C 1.958 176.850 174.700 0.320 0.000 1.078 157 T CA 0.147 62.548 62.100 0.502 0.000 1.132 157 T CB -0.827 68.270 68.868 0.382 0.000 0.900 157 T HN 0.479 nan 8.240 nan 0.000 0.480 158 W N 2.876 124.279 121.300 0.172 0.000 2.321 158 W HA -0.101 4.557 4.660 -0.003 0.000 0.306 158 W C -1.579 174.867 176.519 -0.121 0.000 1.217 158 W CA 1.295 58.654 57.345 0.023 0.000 1.257 158 W CB -1.043 28.418 29.460 0.001 0.000 1.145 158 W HN 0.299 nan 8.180 nan 0.000 0.509 159 P HA -0.223 nan 4.420 nan 0.000 0.216 159 P C 1.742 178.877 177.300 -0.276 0.000 1.153 159 P CA 1.701 64.692 63.100 -0.183 0.000 0.858 159 P CB -0.462 31.215 31.700 -0.038 0.000 0.789 160 L N -1.017 120.003 121.223 -0.338 0.000 2.068 160 L HA -0.016 4.322 4.340 -0.005 0.000 0.204 160 L C 2.240 178.738 176.870 -0.621 0.000 1.076 160 L CA 1.503 55.946 54.840 -0.662 0.000 0.753 160 L CB -1.279 40.128 42.059 -1.087 0.000 0.910 160 L HN -0.169 nan 8.230 nan 0.000 0.439 161 I N 0.195 120.457 120.570 -0.513 0.000 2.151 161 I HA -0.327 3.840 4.170 -0.005 0.000 0.243 161 I C 2.388 178.120 176.117 -0.641 0.000 1.080 161 I CA 1.573 62.575 61.300 -0.496 0.000 1.339 161 I CB -0.569 37.225 38.000 -0.344 0.000 1.039 161 I HN 0.386 nan 8.210 nan 0.000 0.409 162 A N 0.118 122.357 122.820 -0.969 0.000 2.169 162 A HA 0.227 4.545 4.320 -0.005 0.000 0.212 162 A C 2.441 179.769 177.584 -0.426 0.000 1.153 162 A CA 0.904 52.394 52.037 -0.913 0.000 0.756 162 A CB -0.481 17.604 19.000 -1.524 0.000 0.813 162 A HN 0.389 nan 8.150 nan 0.000 0.471 163 A N 0.491 123.124 122.820 -0.313 0.000 1.892 163 A HA -0.249 4.068 4.320 -0.005 0.000 0.218 163 A C 1.648 179.215 177.584 -0.027 0.000 1.188 163 A CA 2.068 54.037 52.037 -0.113 0.000 0.631 163 A CB -0.555 18.439 19.000 -0.010 0.000 0.822 163 A HN 0.416 nan 8.150 nan 0.000 0.447 164 D N -1.814 118.607 120.400 0.034 0.000 2.344 164 D HA 0.342 4.980 4.640 -0.005 0.000 0.242 164 D C 0.894 177.191 176.300 -0.006 0.000 1.159 164 D CA 1.027 55.038 54.000 0.017 0.000 0.859 164 D CB -0.431 40.398 40.800 0.048 0.000 0.925 164 D HN 0.573 nan 8.370 nan 0.000 0.510 165 G N -1.295 107.500 108.800 -0.009 0.000 2.198 165 G HA2 -0.084 3.873 3.960 -0.005 0.000 0.156 165 G HA3 -0.084 3.873 3.960 -0.005 0.000 0.156 165 G C 0.662 175.625 174.900 0.105 0.000 1.012 165 G CA -0.297 44.838 45.100 0.058 0.000 0.692 165 G HN 0.554 nan 8.290 nan 0.000 0.492 166 G N -0.164 108.612 108.800 -0.039 0.000 2.606 166 G HA2 0.746 4.703 3.960 -0.005 0.000 0.252 166 G HA3 0.746 4.703 3.960 -0.005 0.000 0.252 166 G C -0.333 174.656 174.900 0.149 0.000 1.206 166 G CA 0.215 45.249 45.100 -0.109 0.000 0.861 166 G HN 1.559 nan 8.290 nan 0.000 0.561 167 Y N -3.215 117.257 120.300 0.287 0.000 2.677 167 Y HA 0.664 5.211 4.550 -0.006 0.000 0.334 167 Y C 0.596 176.786 175.900 0.482 0.000 1.196 167 Y CA -0.750 57.616 58.100 0.443 0.000 1.059 167 Y CB 0.658 39.273 38.460 0.258 0.000 1.315 167 Y HN 0.712 nan 8.280 nan 0.000 0.455 168 A N 1.093 124.178 122.820 0.441 0.000 1.849 168 A HA 0.427 4.744 4.320 -0.005 0.000 0.214 168 A C -0.354 177.073 177.584 -0.261 0.000 1.269 168 A CA 0.999 52.995 52.037 -0.069 0.000 0.605 168 A CB -0.315 18.433 19.000 -0.419 0.000 0.937 168 A HN 0.543 nan 8.150 nan 0.000 0.461 169 F N -0.849 119.304 119.950 0.338 0.000 2.540 169 F HA 0.543 5.067 4.527 -0.005 0.000 0.317 169 F C 0.025 176.161 175.800 0.561 0.000 1.104 169 F CA -1.054 57.187 58.000 0.401 0.000 0.913 169 F CB 1.724 40.830 39.000 0.177 0.000 1.170 169 F HN -0.019 nan 8.300 nan 0.000 0.450 170 K N 2.034 122.799 120.400 0.608 0.000 2.412 170 K HA 0.116 4.433 4.320 -0.005 0.000 0.281 170 K C -1.623 175.180 176.600 0.338 0.000 1.027 170 K CA 0.121 56.555 56.287 0.245 0.000 0.989 170 K CB 0.146 32.699 32.500 0.089 0.000 0.935 170 K HN 0.579 nan 8.250 nan 0.000 0.475 171 Y N 4.142 124.465 120.300 0.039 0.000 2.328 171 Y HA 0.301 4.847 4.550 -0.006 0.000 0.337 171 Y C -1.060 174.766 175.900 -0.125 0.000 0.966 171 Y CA -0.424 57.568 58.100 -0.179 0.000 1.136 171 Y CB 0.874 39.153 38.460 -0.302 0.000 1.170 171 Y HN 0.763 nan 8.280 nan 0.000 0.470 172 E N 2.907 122.783 120.200 -0.540 0.000 2.372 172 E HA 0.328 4.675 4.350 -0.005 0.000 0.279 172 E C -0.996 175.349 176.600 -0.425 0.000 0.946 172 E CA -1.209 54.977 56.400 -0.358 0.000 0.769 172 E CB 1.265 30.872 29.700 -0.155 0.000 1.230 172 E HN 0.723 nan 8.360 nan 0.000 0.442 173 N N 0.988 119.518 118.700 -0.284 0.000 2.721 173 N HA -0.245 4.492 4.740 -0.005 0.000 0.249 173 N C 0.702 176.041 175.510 -0.285 0.000 1.072 173 N CA 0.796 53.721 53.050 -0.209 0.000 0.710 173 N CB -1.085 37.320 38.487 -0.137 0.000 0.993 173 N HN 1.080 nan 8.380 nan 0.000 0.547 174 G N -1.095 107.430 108.800 -0.459 0.000 2.168 174 G HA2 -0.372 3.585 3.960 -0.005 0.000 0.257 174 G HA3 -0.372 3.585 3.960 -0.005 0.000 0.257 174 G C -0.109 174.491 174.900 -0.498 0.000 0.997 174 G CA 1.102 45.948 45.100 -0.423 0.000 0.708 174 G HN 0.558 nan 8.290 nan 0.000 0.520 175 K N -1.427 118.513 120.400 -0.767 0.000 2.512 175 K HA 0.507 4.824 4.320 -0.005 0.000 0.263 175 K C -0.994 175.312 176.600 -0.490 0.000 0.966 175 K CA -1.101 54.931 56.287 -0.425 0.000 0.851 175 K CB 1.458 33.836 32.500 -0.203 0.000 1.395 175 K HN 0.018 nan 8.250 nan 0.000 0.440 176 Y N 1.055 121.372 120.300 0.029 0.000 2.377 176 Y HA 0.020 4.567 4.550 -0.005 0.000 0.330 176 Y C 0.401 176.328 175.900 0.046 0.000 1.108 176 Y CA -0.015 58.150 58.100 0.108 0.000 1.308 176 Y CB 0.477 39.004 38.460 0.112 0.000 1.216 176 Y HN 0.457 nan 8.280 nan 0.000 0.518 177 D N 4.635 125.178 120.400 0.238 0.000 2.468 177 D HA 0.087 4.724 4.640 -0.005 0.000 0.218 177 D C 1.115 177.591 176.300 0.294 0.000 1.155 177 D CA -0.206 53.914 54.000 0.200 0.000 0.924 177 D CB 0.064 40.955 40.800 0.151 0.000 1.029 177 D HN 0.591 nan 8.370 nan 0.000 0.515 178 I N 1.466 122.175 120.570 0.232 0.000 2.567 178 I HA -0.183 3.984 4.170 -0.005 0.000 0.257 178 I C 1.748 178.071 176.117 0.344 0.000 1.184 178 I CA 0.850 62.300 61.300 0.249 0.000 1.451 178 I CB -0.265 37.756 38.000 0.036 0.000 1.089 178 I HN 0.213 nan 8.210 nan 0.000 0.441 179 K N 0.907 121.457 120.400 0.250 0.000 2.432 179 K HA -0.066 4.251 4.320 -0.005 0.000 0.196 179 K C 0.327 177.064 176.600 0.229 0.000 1.038 179 K CA 0.698 57.114 56.287 0.215 0.000 0.986 179 K CB -0.182 32.421 32.500 0.172 0.000 0.782 179 K HN 0.236 nan 8.250 nan 0.000 0.485 180 D N 2.250 122.824 120.400 0.290 0.000 2.467 180 D HA 0.085 4.722 4.640 -0.005 0.000 0.220 180 D C -1.262 175.260 176.300 0.370 0.000 1.103 180 D CA -0.523 53.660 54.000 0.307 0.000 0.886 180 D CB 1.383 42.366 40.800 0.306 0.000 1.025 180 D HN 0.110 nan 8.370 nan 0.000 0.514 181 V N 2.058 122.079 119.914 0.179 0.000 2.513 181 V HA 0.852 4.969 4.120 -0.005 0.000 0.299 181 V C 0.561 176.492 176.094 -0.272 0.000 1.035 181 V CA -0.512 61.761 62.300 -0.044 0.000 0.889 181 V CB 1.790 33.450 31.823 -0.271 0.000 0.988 181 V HN 0.435 nan 8.190 nan 0.000 0.440 182 G N 3.663 112.022 108.800 -0.735 0.000 3.959 182 G HA2 0.329 4.286 3.960 -0.005 0.000 0.298 182 G HA3 0.329 4.286 3.960 -0.005 0.000 0.298 182 G C 0.446 175.111 174.900 -0.391 0.000 1.211 182 G CA 0.476 44.913 45.100 -1.104 0.000 1.001 182 G HN 0.781 nan 8.290 nan 0.000 0.561 183 V N 0.619 120.435 119.914 -0.163 0.000 2.878 183 V HA 0.001 4.118 4.120 -0.005 0.000 0.250 183 V C 1.805 177.883 176.094 -0.027 0.000 1.075 183 V CA 1.775 64.088 62.300 0.022 0.000 1.096 183 V CB 0.407 32.209 31.823 -0.036 0.000 0.724 183 V HN 0.589 nan 8.190 nan 0.000 0.467 184 D N -0.139 120.219 120.400 -0.070 0.000 2.501 184 D HA 0.051 4.688 4.640 -0.005 0.000 0.226 184 D C 0.409 176.680 176.300 -0.048 0.000 1.198 184 D CA -0.348 53.622 54.000 -0.050 0.000 0.830 184 D CB -0.649 40.127 40.800 -0.039 0.000 1.014 184 D HN 0.544 nan 8.370 nan 0.000 0.496 185 N N 0.274 118.931 118.700 -0.071 0.000 2.322 185 N HA 0.279 5.016 4.740 -0.005 0.000 0.270 185 N C 1.271 176.766 175.510 -0.024 0.000 1.286 185 N CA -0.001 53.025 53.050 -0.040 0.000 0.948 185 N CB 0.255 38.720 38.487 -0.036 0.000 1.164 185 N HN -0.086 nan 8.380 nan 0.000 0.551 186 A N -0.991 121.827 122.820 -0.003 0.000 1.969 186 A HA 0.090 4.407 4.320 -0.005 0.000 0.218 186 A C 2.015 179.601 177.584 0.004 0.000 1.169 186 A CA 1.543 53.582 52.037 0.003 0.000 0.635 186 A CB -1.562 17.444 19.000 0.010 0.000 0.810 186 A HN 0.790 nan 8.150 nan 0.000 0.445 187 G N -0.262 108.536 108.800 -0.002 0.000 2.421 187 G HA2 -0.005 3.952 3.960 -0.005 0.000 0.216 187 G HA3 -0.005 3.952 3.960 -0.005 0.000 0.216 187 G C 1.748 176.623 174.900 -0.042 0.000 1.171 187 G CA 1.358 46.454 45.100 -0.006 0.000 0.775 187 G HN 0.759 nan 8.290 nan 0.000 0.543 188 A N 0.751 123.515 122.820 -0.093 0.000 1.933 188 A HA 0.016 4.333 4.320 -0.005 0.000 0.218 188 A C 2.310 179.843 177.584 -0.084 0.000 1.175 188 A CA 1.962 53.913 52.037 -0.144 0.000 0.628 188 A CB -0.311 18.616 19.000 -0.121 0.000 0.814 188 A HN 0.401 nan 8.150 nan 0.000 0.444 189 K N -0.181 120.197 120.400 -0.038 0.000 2.026 189 K HA -0.029 4.288 4.320 -0.005 0.000 0.208 189 K C 2.342 178.954 176.600 0.020 0.000 1.048 189 K CA 1.120 57.400 56.287 -0.012 0.000 0.929 189 K CB -0.351 32.149 32.500 -0.001 0.000 0.713 189 K HN 0.418 nan 8.250 nan 0.000 0.439 190 A N 1.407 124.267 122.820 0.068 0.000 1.883 190 A HA -0.121 4.196 4.320 -0.005 0.000 0.217 190 A C 2.444 180.137 177.584 0.182 0.000 1.186 190 A CA 2.048 54.200 52.037 0.191 0.000 0.624 190 A CB -1.378 17.768 19.000 0.243 0.000 0.822 190 A HN 0.433 nan 8.150 nan 0.000 0.444 191 G N -0.271 108.534 108.800 0.008 0.000 2.459 191 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.217 191 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.217 191 G C 1.492 176.198 174.900 -0.323 0.000 1.183 191 G CA 1.260 46.109 45.100 -0.419 0.000 0.776 191 G HN 0.515 nan 8.290 nan 0.000 0.552 192 L N 0.946 122.064 121.223 -0.175 0.000 2.141 192 L HA 0.043 4.380 4.340 -0.005 0.000 0.209 192 L C 2.879 179.705 176.870 -0.074 0.000 1.094 192 L CA 2.395 57.166 54.840 -0.116 0.000 0.763 192 L CB -0.907 41.112 42.059 -0.068 0.000 0.908 192 L HN 0.193 nan 8.230 nan 0.000 0.437 193 T N -0.692 113.844 114.554 -0.029 0.000 2.708 193 T HA -0.234 4.113 4.350 -0.005 0.000 0.266 193 T C 1.658 176.364 174.700 0.010 0.000 1.037 193 T CA 1.963 64.068 62.100 0.009 0.000 1.146 193 T CB -0.574 68.331 68.868 0.062 0.000 0.865 193 T HN 0.378 nan 8.240 nan 0.000 0.435 194 F N 1.275 121.147 119.950 -0.130 0.000 2.126 194 F HA -0.080 4.445 4.527 -0.004 0.000 0.299 194 F C 2.013 177.712 175.800 -0.169 0.000 1.096 194 F CA 0.848 58.753 58.000 -0.157 0.000 1.255 194 F CB -0.299 38.466 39.000 -0.393 0.000 0.997 194 F HN 0.042 nan 8.300 nan 0.000 0.479 195 L N -0.253 120.889 121.223 -0.134 0.000 2.046 195 L HA -0.142 4.195 4.340 -0.005 0.000 0.208 195 L C 2.144 178.944 176.870 -0.117 0.000 1.077 195 L CA 1.595 56.356 54.840 -0.131 0.000 0.747 195 L CB -0.948 41.043 42.059 -0.113 0.000 0.896 195 L HN 0.034 nan 8.230 nan 0.000 0.432 196 V N -0.123 119.731 119.914 -0.101 0.000 2.427 196 V HA -0.240 3.877 4.120 -0.005 0.000 0.248 196 V C 2.182 178.216 176.094 -0.099 0.000 1.051 196 V CA 1.794 64.046 62.300 -0.080 0.000 1.048 196 V CB -0.738 31.050 31.823 -0.058 0.000 0.666 196 V HN 0.452 nan 8.190 nan 0.000 0.456 197 D N 0.035 120.351 120.400 -0.141 0.000 2.117 197 D HA -0.100 4.537 4.640 -0.005 0.000 0.198 197 D C 2.151 178.359 176.300 -0.153 0.000 0.982 197 D CA 1.011 54.920 54.000 -0.151 0.000 0.828 197 D CB -0.258 40.432 40.800 -0.183 0.000 0.967 197 D HN 0.312 nan 8.370 nan 0.000 0.464 198 L N 0.321 121.418 121.223 -0.210 0.000 2.043 198 L HA -0.190 4.147 4.340 -0.005 0.000 0.212 198 L C 2.413 179.274 176.870 -0.014 0.000 1.075 198 L CA 0.936 55.746 54.840 -0.050 0.000 0.752 198 L CB -0.344 41.704 42.059 -0.018 0.000 0.891 198 L HN 0.063 nan 8.230 nan 0.000 0.432 199 I N -0.755 119.784 120.570 -0.052 0.000 2.233 199 I HA -0.228 3.939 4.170 -0.005 0.000 0.243 199 I C 2.500 178.572 176.117 -0.074 0.000 1.093 199 I CA 0.987 62.254 61.300 -0.055 0.000 1.380 199 I CB -0.285 37.680 38.000 -0.059 0.000 1.067 199 I HN 0.155 nan 8.210 nan 0.000 0.413 200 K N 0.836 121.189 120.400 -0.079 0.000 2.148 200 K HA -0.098 4.219 4.320 -0.005 0.000 0.204 200 K C 1.341 177.876 176.600 -0.108 0.000 1.050 200 K CA 1.270 57.510 56.287 -0.079 0.000 0.942 200 K CB -0.809 31.652 32.500 -0.066 0.000 0.724 200 K HN 0.474 nan 8.250 nan 0.000 0.446 201 N N 1.071 119.684 118.700 -0.145 0.000 2.515 201 N HA -0.018 4.719 4.740 -0.005 0.000 0.191 201 N C -0.440 174.820 175.510 -0.417 0.000 1.182 201 N CA -0.029 52.870 53.050 -0.252 0.000 0.879 201 N CB 0.051 38.395 38.487 -0.238 0.000 0.984 201 N HN 0.090 nan 8.380 nan 0.000 0.453 202 K N -0.789 119.459 120.400 -0.253 0.000 3.281 202 K HA -0.224 4.093 4.320 -0.005 0.000 0.295 202 K C -0.160 176.334 176.600 -0.176 0.000 1.233 202 K CA 0.429 56.603 56.287 -0.189 0.000 0.866 202 K CB -1.390 31.018 32.500 -0.154 0.000 1.265 202 K HN 0.465 nan 8.250 nan 0.000 0.482 203 H N -0.763 118.301 119.070 -0.010 0.000 2.470 203 H HA 0.173 4.727 4.556 -0.005 0.000 0.289 203 H C 0.928 176.272 175.328 0.027 0.000 1.033 203 H CA 0.949 57.005 56.048 0.015 0.000 1.331 203 H CB 0.224 29.997 29.762 0.020 0.000 1.414 203 H HN 0.274 nan 8.280 nan 0.000 0.545 204 M N -0.102 119.556 119.600 0.096 0.000 2.593 204 M HA 0.216 4.693 4.480 -0.005 0.000 0.290 204 M C -0.634 175.659 176.300 -0.013 0.000 1.244 204 M CA -0.672 54.653 55.300 0.042 0.000 0.857 204 M CB 3.021 35.639 32.600 0.030 0.000 1.738 204 M HN -0.107 nan 8.290 nan 0.000 0.461 205 N N -0.354 118.327 118.700 -0.031 0.000 2.430 205 N HA 0.530 5.267 4.740 -0.005 0.000 0.292 205 N C 0.399 175.872 175.510 -0.062 0.000 1.051 205 N CA -0.057 52.968 53.050 -0.042 0.000 0.917 205 N CB 1.798 40.266 38.487 -0.032 0.000 1.164 205 N HN 0.757 nan 8.380 nan 0.000 0.484 206 A N 2.270 125.056 122.820 -0.056 0.000 2.067 206 A HA -0.089 4.228 4.320 -0.005 0.000 0.219 206 A C 1.124 178.673 177.584 -0.057 0.000 1.158 206 A CA 1.120 53.120 52.037 -0.060 0.000 0.661 206 A CB -0.099 18.872 19.000 -0.048 0.000 0.801 206 A HN 0.780 nan 8.150 nan 0.000 0.452 207 D N -0.189 120.182 120.400 -0.048 0.000 2.340 207 D HA 0.028 4.665 4.640 -0.005 0.000 0.220 207 D C 0.030 176.302 176.300 -0.046 0.000 1.039 207 D CA 0.439 54.415 54.000 -0.039 0.000 0.866 207 D CB -0.099 40.685 40.800 -0.027 0.000 0.913 207 D HN 0.215 nan 8.370 nan 0.000 0.523 208 T N 2.469 116.982 114.554 -0.069 0.000 2.853 208 T HA 0.141 4.488 4.350 -0.005 0.000 0.298 208 T C 0.241 174.888 174.700 -0.089 0.000 0.978 208 T CA -0.145 61.908 62.100 -0.079 0.000 1.152 208 T CB 0.914 69.718 68.868 -0.107 0.000 0.914 208 T HN 0.201 nan 8.240 nan 0.000 0.539 209 D N 1.388 121.752 120.400 -0.059 0.000 2.689 209 D HA 0.159 4.796 4.640 -0.005 0.000 0.255 209 D C 0.977 177.254 176.300 -0.038 0.000 1.113 209 D CA -1.004 52.972 54.000 -0.039 0.000 1.115 209 D CB 0.158 40.959 40.800 0.003 0.000 1.334 209 D HN 0.332 nan 8.370 nan 0.000 0.621 210 Y N 0.670 120.890 120.300 -0.133 0.000 2.097 210 Y HA -0.241 4.306 4.550 -0.005 0.000 0.282 210 Y C 2.477 178.350 175.900 -0.045 0.000 1.152 210 Y CA 2.793 60.810 58.100 -0.138 0.000 1.136 210 Y CB -0.366 38.026 38.460 -0.114 0.000 0.975 210 Y HN 0.339 nan 8.280 nan 0.000 0.498 211 S N 0.376 116.196 115.700 0.199 0.000 2.356 211 S HA -0.207 4.260 4.470 -0.005 0.000 0.223 211 S C 2.037 176.659 174.600 0.037 0.000 1.032 211 S CA 1.755 60.034 58.200 0.132 0.000 1.005 211 S CB -0.572 62.697 63.200 0.114 0.000 0.867 211 S HN 0.470 nan 8.310 nan 0.000 0.449 212 I N 1.742 122.321 120.570 0.016 0.000 2.226 212 I HA -0.208 3.959 4.170 -0.005 0.000 0.245 212 I C 2.701 178.815 176.117 -0.007 0.000 1.100 212 I CA 1.098 62.400 61.300 0.003 0.000 1.374 212 I CB -0.503 37.494 38.000 -0.004 0.000 1.057 212 I HN 0.266 nan 8.210 nan 0.000 0.413 213 A N 0.319 123.112 122.820 -0.044 0.000 1.877 213 A HA -0.267 4.050 4.320 -0.005 0.000 0.216 213 A C 2.325 179.901 177.584 -0.013 0.000 1.186 213 A CA 1.968 53.985 52.037 -0.033 0.000 0.620 213 A CB -0.660 18.290 19.000 -0.083 0.000 0.822 213 A HN 0.485 nan 8.150 nan 0.000 0.443 214 E N -0.206 119.937 120.200 -0.095 0.000 2.077 214 E HA -0.117 4.230 4.350 -0.005 0.000 0.193 214 E C 2.147 178.776 176.600 0.049 0.000 0.989 214 E CA 1.059 57.430 56.400 -0.049 0.000 0.800 214 E CB -0.267 29.370 29.700 -0.106 0.000 0.746 214 E HN 0.529 nan 8.360 nan 0.000 0.452 215 A N 1.268 124.110 122.820 0.036 0.000 1.877 215 A HA -0.143 4.174 4.320 -0.005 0.000 0.216 215 A C 2.433 180.041 177.584 0.041 0.000 1.186 215 A CA 1.989 54.050 52.037 0.040 0.000 0.620 215 A CB -0.958 18.061 19.000 0.031 0.000 0.822 215 A HN 0.426 nan 8.150 nan 0.000 0.443 216 A N -1.335 121.515 122.820 0.050 0.000 1.883 216 A HA -0.082 4.235 4.320 -0.005 0.000 0.217 216 A C 2.089 179.710 177.584 0.061 0.000 1.186 216 A CA 1.744 53.811 52.037 0.051 0.000 0.624 216 A CB -0.739 18.301 19.000 0.066 0.000 0.822 216 A HN 0.667 nan 8.150 nan 0.000 0.444 217 F N 1.196 121.137 119.950 -0.016 0.000 2.113 217 F HA -0.142 4.382 4.527 -0.005 0.000 0.297 217 F C 2.014 177.797 175.800 -0.027 0.000 1.103 217 F CA 2.055 60.044 58.000 -0.018 0.000 1.248 217 F CB -0.465 38.516 39.000 -0.031 0.000 0.999 217 F HN 0.314 nan 8.300 nan 0.000 0.475 218 N N -0.230 118.483 118.700 0.021 0.000 2.381 218 N HA -0.139 4.598 4.740 -0.005 0.000 0.182 218 N C 1.261 176.709 175.510 -0.104 0.000 1.025 218 N CA 0.674 53.691 53.050 -0.056 0.000 0.888 218 N CB -0.103 38.403 38.487 0.032 0.000 0.965 218 N HN 0.288 nan 8.380 nan 0.000 0.438 219 K N 0.081 120.433 120.400 -0.081 0.000 2.487 219 K HA 0.080 4.397 4.320 -0.005 0.000 0.192 219 K C 0.899 177.434 176.600 -0.108 0.000 1.027 219 K CA 0.224 56.468 56.287 -0.072 0.000 1.054 219 K CB 0.430 32.910 32.500 -0.033 0.000 0.824 219 K HN 0.192 nan 8.250 nan 0.000 0.510 220 G N 1.495 110.179 108.800 -0.192 0.000 2.143 220 G HA2 -0.306 3.651 3.960 -0.005 0.000 0.248 220 G HA3 -0.306 3.651 3.960 -0.005 0.000 0.248 220 G C 0.440 175.268 174.900 -0.120 0.000 0.991 220 G CA 0.532 45.510 45.100 -0.204 0.000 0.689 220 G HN 0.449 nan 8.290 nan 0.000 0.522 221 E N -0.930 119.222 120.200 -0.081 0.000 2.250 221 E HA 0.163 4.510 4.350 -0.005 0.000 0.192 221 E C 1.179 177.784 176.600 0.009 0.000 0.986 221 E CA 1.076 57.462 56.400 -0.024 0.000 0.849 221 E CB 0.388 30.085 29.700 -0.005 0.000 0.797 221 E HN 0.347 nan 8.360 nan 0.000 0.482 222 T N -1.499 113.071 114.554 0.027 0.000 2.876 222 T HA 0.490 4.837 4.350 -0.005 0.000 0.289 222 T C 0.364 175.150 174.700 0.144 0.000 1.014 222 T CA -0.241 61.923 62.100 0.106 0.000 0.986 222 T CB 1.657 70.626 68.868 0.168 0.000 1.021 222 T HN -0.012 nan 8.240 nan 0.000 0.458 223 A N 4.362 127.279 122.820 0.161 0.000 2.066 223 A HA 0.402 4.719 4.320 -0.005 0.000 0.218 223 A C 0.815 178.631 177.584 0.387 0.000 1.157 223 A CA 0.803 52.958 52.037 0.197 0.000 0.670 223 A CB -0.224 18.856 19.000 0.133 0.000 0.804 223 A HN 0.745 nan 8.150 nan 0.000 0.453 224 M N -2.048 117.771 119.600 0.364 0.000 2.520 224 M HA 0.436 4.913 4.480 -0.005 0.000 0.283 224 M C -0.676 175.697 176.300 0.120 0.000 1.237 224 M CA -0.207 55.234 55.300 0.235 0.000 0.885 224 M CB 2.567 35.223 32.600 0.094 0.000 1.727 224 M HN 0.082 nan 8.290 nan 0.000 0.468 225 T N 1.208 115.660 114.554 -0.169 0.000 2.812 225 T HA 0.807 5.154 4.350 -0.005 0.000 0.294 225 T C -1.898 172.726 174.700 -0.127 0.000 1.159 225 T CA -0.533 61.500 62.100 -0.111 0.000 1.008 225 T CB 1.500 70.226 68.868 -0.237 0.000 1.289 225 T HN 0.576 nan 8.240 nan 0.000 0.514 226 I N 3.281 123.856 120.570 0.008 0.000 2.418 226 I HA 0.559 4.726 4.170 -0.005 0.000 0.287 226 I C -0.310 175.930 176.117 0.203 0.000 1.008 226 I CA -0.692 60.615 61.300 0.012 0.000 1.104 226 I CB 1.731 39.643 38.000 -0.147 0.000 1.264 226 I HN 0.497 nan 8.210 nan 0.000 0.438 227 N N 2.960 121.715 118.700 0.091 0.000 3.116 227 N HA 0.549 5.286 4.740 -0.005 0.000 0.244 227 N C -0.975 174.375 175.510 -0.268 0.000 1.485 227 N CA -0.354 52.762 53.050 0.111 0.000 0.884 227 N CB 2.301 40.791 38.487 0.006 0.000 1.415 227 N HN 0.641 nan 8.380 nan 0.000 0.524 228 G N -0.132 108.073 108.800 -0.991 0.000 2.601 228 G HA2 0.493 4.450 3.960 -0.005 0.000 0.317 228 G HA3 0.493 4.450 3.960 -0.005 0.000 0.317 228 G C -1.982 171.948 174.900 -1.616 0.000 1.246 228 G CA -1.127 43.030 45.100 -1.572 0.000 1.012 228 G HN 0.354 nan 8.290 nan 0.000 0.494 229 P HA -0.077 nan 4.420 nan 0.000 0.219 229 P C 1.340 177.935 177.300 -1.176 0.000 1.146 229 P CA 1.272 63.224 63.100 -1.912 0.000 0.808 229 P CB -0.003 30.902 31.700 -1.325 0.000 0.779 230 W N -0.209 120.819 121.300 -0.453 0.000 2.424 230 W HA 0.055 4.712 4.660 -0.005 0.000 0.264 230 W C 1.576 178.026 176.519 -0.116 0.000 1.229 230 W CA 0.932 58.144 57.345 -0.222 0.000 1.208 230 W CB -1.741 27.644 29.460 -0.125 0.000 1.127 230 W HN -0.117 nan 8.180 nan 0.000 0.588 231 A N -0.641 121.912 122.820 -0.445 0.000 2.267 231 A HA 0.154 4.471 4.320 -0.005 0.000 0.213 231 A C 1.452 179.045 177.584 0.015 0.000 1.192 231 A CA 0.283 52.264 52.037 -0.093 0.000 0.851 231 A CB -1.002 17.932 19.000 -0.110 0.000 0.881 231 A HN 0.350 nan 8.150 nan 0.000 0.494 232 W N 1.471 122.700 121.300 -0.118 0.000 2.358 232 W HA -0.154 4.503 4.660 -0.005 0.000 0.303 232 W C 2.606 179.110 176.519 -0.025 0.000 1.208 232 W CA 1.263 58.551 57.345 -0.094 0.000 1.274 232 W CB -1.480 28.004 29.460 0.040 0.000 1.138 232 W HN 0.525 nan 8.180 nan 0.000 0.515 233 S N 0.048 115.883 115.700 0.226 0.000 2.402 233 S HA -0.204 4.264 4.470 -0.005 0.000 0.229 233 S C 1.701 176.371 174.600 0.117 0.000 1.021 233 S CA 1.401 59.701 58.200 0.166 0.000 0.974 233 S CB -0.793 62.484 63.200 0.128 0.000 0.800 233 S HN 0.204 nan 8.310 nan 0.000 0.484 234 N N 2.051 120.812 118.700 0.101 0.000 2.084 234 N HA 0.052 4.789 4.740 -0.005 0.000 0.190 234 N C 1.526 177.065 175.510 0.048 0.000 1.030 234 N CA 1.648 54.746 53.050 0.081 0.000 0.849 234 N CB -0.601 37.947 38.487 0.101 0.000 1.012 234 N HN 0.546 nan 8.380 nan 0.000 0.423 235 I N 0.511 121.076 120.570 -0.009 0.000 2.264 235 I HA -0.256 3.911 4.170 -0.005 0.000 0.248 235 I C 1.344 177.463 176.117 0.003 0.000 1.111 235 I CA 1.093 62.335 61.300 -0.097 0.000 1.382 235 I CB -0.382 37.330 38.000 -0.480 0.000 1.060 235 I HN 0.114 nan 8.210 nan 0.000 0.418 236 D N 0.623 121.079 120.400 0.093 0.000 2.182 236 D HA -0.173 4.464 4.640 -0.005 0.000 0.201 236 D C 2.278 178.641 176.300 0.104 0.000 0.986 236 D CA 2.058 56.163 54.000 0.175 0.000 0.847 236 D CB -0.368 40.540 40.800 0.179 0.000 0.942 236 D HN 0.446 nan 8.370 nan 0.000 0.467 237 T N -1.883 112.716 114.554 0.075 0.000 3.118 237 T HA -0.045 4.302 4.350 -0.005 0.000 0.260 237 T C 1.816 176.541 174.700 0.041 0.000 1.139 237 T CA 1.103 63.236 62.100 0.055 0.000 1.085 237 T CB -0.099 68.799 68.868 0.050 0.000 0.934 237 T HN 0.087 nan 8.240 nan 0.000 0.518 238 S N 1.022 116.745 115.700 0.038 0.000 2.503 238 S HA 0.184 4.651 4.470 -0.005 0.000 0.217 238 S C 1.124 175.731 174.600 0.012 0.000 0.999 238 S CA 0.023 58.232 58.200 0.016 0.000 0.914 238 S CB -0.468 62.731 63.200 -0.002 0.000 0.782 238 S HN 0.603 nan 8.310 nan 0.000 0.520 239 K N -0.070 120.353 120.400 0.038 0.000 3.349 239 K HA -0.121 4.196 4.320 -0.005 0.000 0.310 239 K C -0.433 176.175 176.600 0.013 0.000 1.267 239 K CA 0.652 56.957 56.287 0.030 0.000 0.920 239 K CB -2.357 30.149 32.500 0.009 0.000 1.240 239 K HN 0.399 nan 8.250 nan 0.000 0.453 240 V N 1.967 121.884 119.914 0.004 0.000 2.694 240 V HA -0.074 4.043 4.120 -0.005 0.000 0.306 240 V C 0.908 177.044 176.094 0.071 0.000 1.054 240 V CA 0.085 62.367 62.300 -0.030 0.000 1.161 240 V CB 0.792 32.521 31.823 -0.155 0.000 0.916 240 V HN 0.215 nan 8.190 nan 0.000 0.490 241 N N 4.740 123.439 118.700 -0.002 0.000 2.555 241 N HA 0.181 4.918 4.740 -0.005 0.000 0.244 241 N C -0.767 174.709 175.510 -0.057 0.000 1.114 241 N CA -0.320 52.705 53.050 -0.042 0.000 0.963 241 N CB -0.145 38.297 38.487 -0.076 0.000 1.276 241 N HN 0.582 nan 8.380 nan 0.000 0.510 242 Y N 0.301 120.511 120.300 -0.150 0.000 2.496 242 Y HA 0.883 5.430 4.550 -0.005 0.000 0.331 242 Y C 0.466 176.121 175.900 -0.408 0.000 1.140 242 Y CA -1.432 56.550 58.100 -0.197 0.000 1.166 242 Y CB 0.806 39.293 38.460 0.045 0.000 1.249 242 Y HN 0.218 nan 8.280 nan 0.000 0.479 243 G N 0.599 108.981 108.800 -0.697 0.000 2.537 243 G HA2 0.622 4.579 3.960 -0.005 0.000 0.308 243 G HA3 0.622 4.579 3.960 -0.005 0.000 0.308 243 G C -2.002 172.727 174.900 -0.286 0.000 1.237 243 G CA -1.187 43.475 45.100 -0.730 0.000 0.968 243 G HN 0.692 nan 8.290 nan 0.000 0.481 244 V N -0.098 119.745 119.914 -0.118 0.000 2.588 244 V HA 0.791 4.908 4.120 -0.005 0.000 0.304 244 V C 0.104 176.236 176.094 0.065 0.000 1.042 244 V CA -0.482 61.809 62.300 -0.017 0.000 0.877 244 V CB 1.476 33.166 31.823 -0.222 0.000 0.996 244 V HN 0.979 nan 8.190 nan 0.000 0.425 245 T N 2.044 116.648 114.554 0.084 0.000 2.754 245 T HA 0.568 4.915 4.350 -0.005 0.000 0.296 245 T C -0.699 173.979 174.700 -0.037 0.000 1.205 245 T CA -0.185 61.924 62.100 0.014 0.000 1.009 245 T CB 1.895 70.746 68.868 -0.030 0.000 1.368 245 T HN 0.944 nan 8.240 nan 0.000 0.509 246 V N 1.935 121.808 119.914 -0.067 0.000 2.763 246 V HA 0.419 4.536 4.120 -0.005 0.000 0.306 246 V C 0.549 176.578 176.094 -0.108 0.000 1.059 246 V CA -0.398 61.857 62.300 -0.076 0.000 1.138 246 V CB -0.595 31.181 31.823 -0.078 0.000 0.940 246 V HN 0.761 nan 8.190 nan 0.000 0.489 247 L N 5.083 126.250 121.223 -0.094 0.000 2.483 247 L HA 0.297 4.634 4.340 -0.005 0.000 0.275 247 L C -1.855 174.919 176.870 -0.160 0.000 1.220 247 L CA -1.172 53.590 54.840 -0.129 0.000 0.833 247 L CB 0.083 42.119 42.059 -0.039 0.000 1.102 247 L HN 0.534 nan 8.230 nan 0.000 0.490 248 P HA 0.098 nan 4.420 nan 0.000 0.272 248 P C -0.624 176.664 177.300 -0.021 0.000 1.230 248 P CA -0.496 62.421 63.100 -0.305 0.000 0.788 248 P CB 0.533 31.817 31.700 -0.693 0.000 0.949 249 T N -1.288 113.287 114.554 0.035 0.000 2.849 249 T HA 0.528 4.875 4.350 -0.005 0.000 0.284 249 T C -0.765 174.119 174.700 0.308 0.000 1.004 249 T CA -0.330 61.848 62.100 0.130 0.000 1.021 249 T CB 0.219 69.099 68.868 0.020 0.000 1.013 249 T HN 0.214 nan 8.240 nan 0.000 0.527 250 F N 1.372 121.348 119.950 0.042 0.000 2.536 250 F HA 0.481 5.007 4.527 -0.001 0.000 0.322 250 F C 0.462 176.187 175.800 -0.124 0.000 1.144 250 F CA -1.316 56.632 58.000 -0.087 0.000 0.924 250 F CB 1.238 40.095 39.000 -0.238 0.000 1.181 250 F HN 0.890 nan 8.300 nan 0.000 0.438 251 K N 4.447 124.392 120.400 -0.758 0.000 3.069 251 K HA -0.210 4.107 4.320 -0.005 0.000 0.267 251 K C 0.916 177.343 176.600 -0.288 0.000 1.082 251 K CA 0.890 56.820 56.287 -0.595 0.000 0.782 251 K CB -1.692 30.349 32.500 -0.765 0.000 1.230 251 K HN 1.475 nan 8.250 nan 0.000 0.488 252 G N -0.492 108.198 108.800 -0.184 0.000 2.184 252 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.264 252 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.264 252 G C -0.082 174.773 174.900 -0.076 0.000 0.975 252 G CA 0.743 45.779 45.100 -0.107 0.000 0.642 252 G HN 0.316 nan 8.290 nan 0.000 0.536 253 Q N 0.435 120.192 119.800 -0.071 0.000 2.266 253 Q HA 0.493 4.831 4.340 -0.005 0.000 0.261 253 Q C -2.512 173.491 176.000 0.004 0.000 0.985 253 Q CA -2.184 53.596 55.803 -0.038 0.000 0.873 253 Q CB 1.895 30.606 28.738 -0.044 0.000 1.306 253 Q HN 0.201 nan 8.270 nan 0.000 0.447 254 P HA 0.037 nan 4.420 nan 0.000 0.269 254 P C -0.317 176.992 177.300 0.014 0.000 1.209 254 P CA 0.124 63.224 63.100 -0.001 0.000 0.776 254 P CB 0.545 32.225 31.700 -0.034 0.000 0.876 255 S N 1.875 117.607 115.700 0.053 0.000 2.573 255 S HA 0.095 4.562 4.470 -0.005 0.000 0.277 255 S C 0.517 175.086 174.600 -0.052 0.000 1.346 255 S CA 0.249 58.469 58.200 0.032 0.000 1.034 255 S CB -0.049 63.236 63.200 0.143 0.000 0.879 255 S HN 0.260 nan 8.310 nan 0.000 0.528 256 K N 2.765 123.088 120.400 -0.128 0.000 2.762 256 K HA 0.330 4.647 4.320 -0.005 0.000 0.180 256 K C -2.629 173.873 176.600 -0.163 0.000 1.067 256 K CA -2.113 54.087 56.287 -0.145 0.000 0.973 256 K CB 0.897 33.276 32.500 -0.201 0.000 1.290 256 K HN 0.322 nan 8.250 nan 0.000 0.604 257 P HA 0.068 nan 4.420 nan 0.000 0.272 257 P C -0.368 176.888 177.300 -0.072 0.000 1.223 257 P CA -0.345 62.687 63.100 -0.113 0.000 0.784 257 P CB 0.576 32.237 31.700 -0.065 0.000 0.923 258 F N 0.531 120.482 119.950 0.003 0.000 2.518 258 F HA 0.105 4.630 4.527 -0.004 0.000 0.359 258 F C 0.859 176.727 175.800 0.113 0.000 1.118 258 F CA 0.289 58.330 58.000 0.068 0.000 1.287 258 F CB 0.290 39.322 39.000 0.054 0.000 1.132 258 F HN -0.019 nan 8.300 nan 0.000 0.587 259 V N 2.532 122.686 119.914 0.400 0.000 2.417 259 V HA 0.638 4.756 4.120 -0.005 0.000 0.291 259 V C 0.330 176.643 176.094 0.365 0.000 1.024 259 V CA -0.840 61.651 62.300 0.319 0.000 0.861 259 V CB 1.338 33.329 31.823 0.279 0.000 0.985 259 V HN 0.887 nan 8.190 nan 0.000 0.436 260 G N 3.218 112.208 108.800 0.317 0.000 2.356 260 G HA2 0.598 4.555 3.960 -0.005 0.000 0.322 260 G HA3 0.598 4.555 3.960 -0.005 0.000 0.322 260 G C -1.076 173.953 174.900 0.215 0.000 1.125 260 G CA -0.422 44.860 45.100 0.303 0.000 0.885 260 G HN 0.551 nan 8.290 nan 0.000 0.467 261 V N 4.110 124.186 119.914 0.270 0.000 2.376 261 V HA 0.276 4.393 4.120 -0.005 0.000 0.287 261 V C 0.331 176.454 176.094 0.048 0.000 1.015 261 V CA -0.886 61.452 62.300 0.064 0.000 0.834 261 V CB 1.477 33.225 31.823 -0.125 0.000 1.001 261 V HN 0.735 nan 8.190 nan 0.000 0.428 262 L N 4.554 125.779 121.223 0.004 0.000 2.462 262 L HA 0.348 4.685 4.340 -0.005 0.000 0.272 262 L C 0.056 176.947 176.870 0.034 0.000 1.166 262 L CA 0.989 55.821 54.840 -0.013 0.000 0.880 262 L CB 1.060 43.138 42.059 0.031 0.000 1.142 262 L HN 0.759 nan 8.230 nan 0.000 0.473 263 S N 3.242 118.945 115.700 0.004 0.000 2.599 263 S HA 0.783 5.250 4.470 -0.005 0.000 0.287 263 S C -0.736 173.943 174.600 0.131 0.000 1.105 263 S CA -0.590 57.649 58.200 0.065 0.000 0.899 263 S CB 1.989 65.215 63.200 0.044 0.000 1.100 263 S HN 0.784 nan 8.310 nan 0.000 0.482 264 A N 1.263 124.125 122.820 0.071 0.000 2.291 264 A HA 0.789 5.106 4.320 -0.005 0.000 0.311 264 A C 0.161 177.792 177.584 0.079 0.000 1.224 264 A CA -0.583 51.302 52.037 -0.254 0.000 0.821 264 A CB 0.522 19.069 19.000 -0.755 0.000 1.172 264 A HN 0.900 nan 8.150 nan 0.000 0.494 265 G N 1.120 109.908 108.800 -0.019 0.000 2.417 265 G HA2 0.591 4.548 3.960 -0.005 0.000 0.334 265 G HA3 0.591 4.548 3.960 -0.005 0.000 0.334 265 G C -0.629 174.171 174.900 -0.167 0.000 1.150 265 G CA -0.628 44.349 45.100 -0.204 0.000 0.923 265 G HN 0.676 nan 8.290 nan 0.000 0.485 266 I N 1.665 122.184 120.570 -0.086 0.000 2.339 266 I HA 0.130 4.297 4.170 -0.005 0.000 0.290 266 I C 0.073 176.158 176.117 -0.053 0.000 0.994 266 I CA -0.976 60.296 61.300 -0.047 0.000 1.191 266 I CB 1.543 39.559 38.000 0.026 0.000 1.343 266 I HN 0.337 nan 8.210 nan 0.000 0.458 267 N N 4.746 123.426 118.700 -0.034 0.000 2.359 267 N HA -0.021 4.716 4.740 -0.005 0.000 0.261 267 N C 0.920 176.423 175.510 -0.011 0.000 1.267 267 N CA 0.407 53.478 53.050 0.035 0.000 0.864 267 N CB 1.359 39.858 38.487 0.019 0.000 1.063 267 N HN 0.791 nan 8.380 nan 0.000 0.474 268 A N 3.876 126.688 122.820 -0.014 0.000 2.070 268 A HA -0.034 4.283 4.320 -0.005 0.000 0.220 268 A C 1.734 179.294 177.584 -0.040 0.000 1.159 268 A CA 1.700 53.722 52.037 -0.025 0.000 0.656 268 A CB -0.395 18.591 19.000 -0.024 0.000 0.800 268 A HN 0.752 nan 8.150 nan 0.000 0.453 269 A N -0.717 122.064 122.820 -0.066 0.000 2.275 269 A HA 0.398 4.715 4.320 -0.005 0.000 0.212 269 A C 1.223 178.768 177.584 -0.065 0.000 1.201 269 A CA 0.617 52.610 52.037 -0.073 0.000 0.843 269 A CB -0.434 18.501 19.000 -0.108 0.000 0.873 269 A HN 0.437 nan 8.150 nan 0.000 0.492 270 S N 1.207 116.874 115.700 -0.055 0.000 2.549 270 S HA 0.300 4.767 4.470 -0.005 0.000 0.279 270 S C -1.362 173.218 174.600 -0.034 0.000 1.321 270 S CA -0.911 57.259 58.200 -0.051 0.000 1.054 270 S CB 0.760 63.932 63.200 -0.047 0.000 0.899 270 S HN 0.288 nan 8.310 nan 0.000 0.497 271 P HA 0.186 nan 4.420 nan 0.000 0.257 271 P C -0.288 177.007 177.300 -0.009 0.000 1.281 271 P CA 0.159 63.248 63.100 -0.019 0.000 0.826 271 P CB -0.013 31.675 31.700 -0.021 0.000 1.237 272 N N 0.113 118.807 118.700 -0.011 0.000 2.351 272 N HA 0.116 4.853 4.740 -0.005 0.000 0.254 272 N C 1.027 176.544 175.510 0.011 0.000 1.241 272 N CA -0.205 52.846 53.050 0.001 0.000 0.883 272 N CB 0.532 39.014 38.487 -0.009 0.000 1.202 272 N HN 0.176 nan 8.380 nan 0.000 0.512 273 K N 0.772 121.179 120.400 0.012 0.000 2.103 273 K HA -0.184 4.133 4.320 -0.005 0.000 0.207 273 K C 1.640 178.264 176.600 0.041 0.000 1.048 273 K CA 1.233 57.534 56.287 0.023 0.000 0.930 273 K CB 0.258 32.771 32.500 0.022 0.000 0.716 273 K HN 0.075 nan 8.250 nan 0.000 0.444 274 E N 1.404 121.631 120.200 0.045 0.000 2.107 274 E HA -0.097 4.250 4.350 -0.005 0.000 0.191 274 E C 1.797 178.449 176.600 0.086 0.000 0.982 274 E CA 0.917 57.353 56.400 0.060 0.000 0.809 274 E CB -0.127 29.607 29.700 0.056 0.000 0.756 274 E HN 0.197 nan 8.360 nan 0.000 0.459 275 L N -0.087 121.192 121.223 0.094 0.000 2.056 275 L HA -0.089 4.248 4.340 -0.005 0.000 0.207 275 L C 2.522 179.436 176.870 0.073 0.000 1.078 275 L CA 1.055 55.990 54.840 0.158 0.000 0.749 275 L CB -0.605 41.553 42.059 0.165 0.000 0.901 275 L HN 0.225 nan 8.230 nan 0.000 0.433 276 A N 0.273 123.103 122.820 0.017 0.000 1.883 276 A HA -0.295 4.022 4.320 -0.005 0.000 0.217 276 A C 2.390 179.980 177.584 0.010 0.000 1.186 276 A CA 2.229 54.260 52.037 -0.010 0.000 0.624 276 A CB -0.534 18.462 19.000 -0.006 0.000 0.822 276 A HN 0.357 nan 8.150 nan 0.000 0.444 277 K N -0.164 120.253 120.400 0.027 0.000 2.032 277 K HA -0.222 4.095 4.320 -0.005 0.000 0.209 277 K C 1.941 178.507 176.600 -0.057 0.000 1.048 277 K CA 1.821 58.102 56.287 -0.010 0.000 0.927 277 K CB -0.254 32.280 32.500 0.057 0.000 0.712 277 K HN 0.647 nan 8.250 nan 0.000 0.441 278 E N -0.196 120.040 120.200 0.060 0.000 2.058 278 E HA -0.228 4.119 4.350 -0.005 0.000 0.194 278 E C 1.925 178.630 176.600 0.175 0.000 0.997 278 E CA 1.550 58.049 56.400 0.164 0.000 0.801 278 E CB -0.308 29.592 29.700 0.333 0.000 0.746 278 E HN 0.370 nan 8.360 nan 0.000 0.450 279 F N 1.520 121.351 119.950 -0.199 0.000 2.095 279 F HA -0.217 4.307 4.527 -0.005 0.000 0.298 279 F C 1.994 177.695 175.800 -0.164 0.000 1.104 279 F CA 1.374 59.092 58.000 -0.470 0.000 1.232 279 F CB -0.051 38.400 39.000 -0.914 0.000 0.987 279 F HN -0.093 nan 8.300 nan 0.000 0.475 280 L N -0.107 120.959 121.223 -0.263 0.000 2.044 280 L HA -0.152 4.185 4.340 -0.005 0.000 0.205 280 L C 2.410 179.009 176.870 -0.452 0.000 1.075 280 L CA 1.621 56.200 54.840 -0.434 0.000 0.747 280 L CB -0.659 41.022 42.059 -0.631 0.000 0.903 280 L HN 0.154 nan 8.230 nan 0.000 0.435 281 E N -0.282 119.622 120.200 -0.493 0.000 2.112 281 E HA -0.088 4.259 4.350 -0.005 0.000 0.190 281 E C 1.414 177.969 176.600 -0.076 0.000 0.979 281 E CA 0.732 56.830 56.400 -0.504 0.000 0.814 281 E CB 0.121 29.359 29.700 -0.770 0.000 0.762 281 E HN 0.460 nan 8.360 nan 0.000 0.460 282 N N -0.946 117.730 118.700 -0.040 0.000 2.282 282 N HA 0.032 4.769 4.740 -0.005 0.000 0.185 282 N C 0.643 176.003 175.510 -0.250 0.000 1.099 282 N CA 0.538 53.568 53.050 -0.034 0.000 0.878 282 N CB 0.468 38.988 38.487 0.056 0.000 0.993 282 N HN 0.178 nan 8.380 nan 0.000 0.481 283 Y N 0.099 120.291 120.300 -0.179 0.000 2.697 283 Y HA 0.275 4.822 4.550 -0.005 0.000 0.268 283 Y C 2.042 177.742 175.900 -0.334 0.000 1.092 283 Y CA -0.179 57.782 58.100 -0.232 0.000 1.304 283 Y CB -0.132 38.166 38.460 -0.269 0.000 1.446 283 Y HN -0.153 nan 8.280 nan 0.000 0.491 284 L N 0.197 121.174 121.223 -0.410 0.000 2.023 284 L HA -0.011 4.326 4.340 -0.005 0.000 0.205 284 L C 0.554 177.351 176.870 -0.122 0.000 1.073 284 L CA 1.567 56.220 54.840 -0.311 0.000 0.745 284 L CB -0.485 41.349 42.059 -0.375 0.000 0.900 284 L HN 0.198 nan 8.230 nan 0.000 0.435 285 L N 1.818 123.003 121.223 -0.063 0.000 2.533 285 L HA 0.082 4.419 4.340 -0.005 0.000 0.239 285 L C 0.049 176.944 176.870 0.042 0.000 1.376 285 L CA -0.274 54.601 54.840 0.058 0.000 1.240 285 L CB -0.556 41.647 42.059 0.241 0.000 1.487 285 L HN 0.350 nan 8.230 nan 0.000 0.419 286 T N -6.223 108.302 114.554 -0.047 0.000 2.901 286 T HA 0.292 4.639 4.350 -0.005 0.000 0.293 286 T C 0.609 175.220 174.700 -0.148 0.000 1.084 286 T CA -0.894 61.161 62.100 -0.074 0.000 1.008 286 T CB 2.034 70.841 68.868 -0.102 0.000 1.170 286 T HN -0.014 nan 8.240 nan 0.000 0.509 287 D N 0.858 121.175 120.400 -0.139 0.000 2.116 287 D HA -0.115 4.522 4.640 -0.005 0.000 0.193 287 D C 1.726 177.779 176.300 -0.412 0.000 0.998 287 D CA 1.704 55.541 54.000 -0.272 0.000 0.836 287 D CB -0.075 40.681 40.800 -0.073 0.000 0.951 287 D HN 0.759 nan 8.370 nan 0.000 0.449 288 E N 0.009 120.076 120.200 -0.222 0.000 2.106 288 E HA -0.000 4.347 4.350 -0.005 0.000 0.192 288 E C 2.205 178.700 176.600 -0.174 0.000 0.984 288 E CA 1.099 57.393 56.400 -0.176 0.000 0.806 288 E CB -0.536 29.108 29.700 -0.093 0.000 0.750 288 E HN 0.321 nan 8.360 nan 0.000 0.458 289 G N 0.661 109.365 108.800 -0.161 0.000 2.402 289 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.216 289 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.216 289 G C 1.510 176.324 174.900 -0.143 0.000 1.162 289 G CA 0.427 45.457 45.100 -0.117 0.000 0.777 289 G HN 0.134 nan 8.290 nan 0.000 0.539 290 L N 0.130 121.212 121.223 -0.236 0.000 2.141 290 L HA -0.015 4.322 4.340 -0.005 0.000 0.209 290 L C 2.731 179.449 176.870 -0.254 0.000 1.094 290 L CA 1.226 55.942 54.840 -0.207 0.000 0.763 290 L CB -0.335 41.616 42.059 -0.180 0.000 0.908 290 L HN 0.361 nan 8.230 nan 0.000 0.437 291 E N 0.598 120.488 120.200 -0.515 0.000 2.077 291 E HA -0.241 4.106 4.350 -0.005 0.000 0.193 291 E C 2.224 178.789 176.600 -0.059 0.000 0.989 291 E CA 1.184 57.439 56.400 -0.241 0.000 0.800 291 E CB 0.060 29.615 29.700 -0.242 0.000 0.746 291 E HN 0.452 nan 8.360 nan 0.000 0.452 292 A N 0.515 123.291 122.820 -0.074 0.000 1.908 292 A HA -0.153 4.164 4.320 -0.005 0.000 0.218 292 A C 2.382 179.960 177.584 -0.010 0.000 1.181 292 A CA 1.571 53.595 52.037 -0.022 0.000 0.627 292 A CB -0.633 18.363 19.000 -0.008 0.000 0.818 292 A HN 0.227 nan 8.150 nan 0.000 0.445 293 V N 0.436 120.343 119.914 -0.012 0.000 2.307 293 V HA -0.232 3.885 4.120 -0.005 0.000 0.245 293 V C 2.377 178.477 176.094 0.009 0.000 1.045 293 V CA 2.246 64.541 62.300 -0.008 0.000 1.024 293 V CB -1.115 30.704 31.823 -0.006 0.000 0.651 293 V HN 0.709 nan 8.190 nan 0.000 0.449 294 N N 0.304 119.038 118.700 0.057 0.000 2.166 294 N HA -0.183 4.554 4.740 -0.005 0.000 0.186 294 N C 1.766 177.315 175.510 0.066 0.000 1.019 294 N CA 1.370 54.479 53.050 0.098 0.000 0.856 294 N CB -0.180 38.440 38.487 0.223 0.000 0.993 294 N HN 0.421 nan 8.380 nan 0.000 0.426 295 K N -0.399 120.031 120.400 0.051 0.000 2.209 295 K HA -0.134 4.183 4.320 -0.005 0.000 0.204 295 K C 1.152 177.753 176.600 0.001 0.000 1.048 295 K CA 1.163 57.469 56.287 0.032 0.000 0.940 295 K CB -0.041 32.473 32.500 0.024 0.000 0.729 295 K HN 0.305 nan 8.250 nan 0.000 0.451 296 D N 0.414 120.801 120.400 -0.022 0.000 2.154 296 D HA -0.021 4.616 4.640 -0.005 0.000 0.211 296 D C -0.008 176.250 176.300 -0.070 0.000 0.977 296 D CA 1.215 55.175 54.000 -0.067 0.000 0.869 296 D CB 0.481 41.216 40.800 -0.107 0.000 1.022 296 D HN -0.210 nan 8.370 nan 0.000 0.461 297 K N 0.624 120.987 120.400 -0.061 0.000 2.471 297 K HA 0.408 4.725 4.320 -0.005 0.000 0.252 297 K C -2.632 173.967 176.600 -0.002 0.000 0.938 297 K CA -2.189 54.074 56.287 -0.040 0.000 0.796 297 K CB 1.973 34.431 32.500 -0.069 0.000 1.161 297 K HN 0.011 nan 8.250 nan 0.000 0.425 298 P HA 0.082 nan 4.420 nan 0.000 0.264 298 P C 0.624 177.946 177.300 0.037 0.000 1.183 298 P CA 0.033 63.162 63.100 0.049 0.000 0.763 298 P CB 0.583 32.321 31.700 0.064 0.000 0.807 299 L N 1.634 122.894 121.223 0.061 0.000 2.418 299 L HA 0.138 4.475 4.340 -0.005 0.000 0.218 299 L C 1.608 178.499 176.870 0.034 0.000 1.125 299 L CA 1.032 55.903 54.840 0.053 0.000 0.835 299 L CB -0.819 41.297 42.059 0.095 0.000 0.953 299 L HN 0.752 nan 8.230 nan 0.000 0.454 300 G N 0.081 108.902 108.800 0.035 0.000 2.498 300 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.251 300 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.251 300 G C -0.015 174.918 174.900 0.055 0.000 1.170 300 G CA -0.296 44.819 45.100 0.024 0.000 0.944 300 G HN 0.474 nan 8.290 nan 0.000 0.567 301 A N -0.336 122.519 122.820 0.057 0.000 2.340 301 A HA 0.799 5.116 4.320 -0.005 0.000 0.268 301 A C 0.708 178.331 177.584 0.064 0.000 1.100 301 A CA 0.697 52.767 52.037 0.056 0.000 0.803 301 A CB 0.737 19.773 19.000 0.060 0.000 1.043 301 A HN 2.346 nan 8.150 nan 0.000 0.488 302 V N -1.652 118.309 119.914 0.079 0.000 2.960 302 V HA 0.802 4.919 4.120 -0.005 0.000 0.315 302 V C 0.782 176.959 176.094 0.139 0.000 1.087 302 V CA -0.087 62.280 62.300 0.112 0.000 0.982 302 V CB 1.235 33.163 31.823 0.175 0.000 1.039 302 V HN 1.362 nan 8.190 nan 0.000 0.437 303 A N 2.032 124.901 122.820 0.081 0.000 2.072 303 A HA 0.276 4.593 4.320 -0.005 0.000 0.216 303 A C 1.044 178.655 177.584 0.045 0.000 1.156 303 A CA 0.593 52.657 52.037 0.047 0.000 0.701 303 A CB -0.424 18.481 19.000 -0.159 0.000 0.816 303 A HN 1.030 nan 8.150 nan 0.000 0.458 304 L N 0.827 122.072 121.223 0.036 0.000 2.433 304 L HA 0.179 4.516 4.340 -0.005 0.000 0.275 304 L C 1.054 177.909 176.870 -0.025 0.000 1.128 304 L CA 0.213 55.033 54.840 -0.034 0.000 0.875 304 L CB 0.374 42.454 42.059 0.036 0.000 1.171 304 L HN 0.249 nan 8.230 nan 0.000 0.463 305 K N 1.639 121.887 120.400 -0.253 0.000 2.032 305 K HA -0.170 4.147 4.320 -0.005 0.000 0.209 305 K C 2.003 178.574 176.600 -0.049 0.000 1.048 305 K CA 1.774 57.860 56.287 -0.335 0.000 0.927 305 K CB -0.138 32.053 32.500 -0.515 0.000 0.712 305 K HN 0.907 nan 8.250 nan 0.000 0.441 306 S N 0.395 116.080 115.700 -0.026 0.000 2.368 306 S HA -0.218 4.249 4.470 -0.005 0.000 0.225 306 S C 2.067 176.748 174.600 0.134 0.000 1.030 306 S CA 1.058 59.284 58.200 0.042 0.000 0.999 306 S CB -0.647 62.571 63.200 0.030 0.000 0.844 306 S HN 0.338 nan 8.310 nan 0.000 0.459 307 Y N 2.532 122.837 120.300 0.007 0.000 2.286 307 Y HA 0.100 4.647 4.550 -0.005 0.000 0.293 307 Y C 2.476 178.412 175.900 0.061 0.000 1.124 307 Y CA 1.307 59.424 58.100 0.029 0.000 1.178 307 Y CB -0.694 37.781 38.460 0.024 0.000 1.010 307 Y HN 0.371 nan 8.280 nan 0.000 0.536 308 E N 0.674 120.903 120.200 0.048 0.000 2.118 308 E HA -0.217 4.130 4.350 -0.005 0.000 0.195 308 E C 1.891 178.497 176.600 0.010 0.000 0.992 308 E CA 1.967 58.382 56.400 0.025 0.000 0.804 308 E CB -0.262 29.590 29.700 0.254 0.000 0.741 308 E HN 0.601 nan 8.360 nan 0.000 0.458 309 E N 0.023 120.257 120.200 0.057 0.000 2.160 309 E HA -0.219 4.128 4.350 -0.005 0.000 0.195 309 E C 2.030 178.626 176.600 -0.008 0.000 0.991 309 E CA 1.385 57.810 56.400 0.041 0.000 0.810 309 E CB -0.074 29.657 29.700 0.052 0.000 0.742 309 E HN 0.467 nan 8.360 nan 0.000 0.466 310 E N 0.443 120.618 120.200 -0.042 0.000 2.046 310 E HA -0.117 4.230 4.350 -0.005 0.000 0.190 310 E C 2.223 178.743 176.600 -0.133 0.000 0.982 310 E CA 0.615 56.977 56.400 -0.064 0.000 0.800 310 E CB -0.021 29.664 29.700 -0.024 0.000 0.756 310 E HN 0.234 nan 8.360 nan 0.000 0.449 311 L N 0.678 121.743 121.223 -0.264 0.000 2.141 311 L HA -0.104 4.233 4.340 -0.005 0.000 0.209 311 L C 2.384 179.196 176.870 -0.097 0.000 1.094 311 L CA 0.727 55.432 54.840 -0.225 0.000 0.763 311 L CB -0.348 41.526 42.059 -0.308 0.000 0.908 311 L HN 0.121 nan 8.230 nan 0.000 0.437 312 A N -0.368 122.412 122.820 -0.067 0.000 2.239 312 A HA -0.106 4.212 4.320 -0.005 0.000 0.209 312 A C 2.084 179.647 177.584 -0.035 0.000 1.171 312 A CA 0.671 52.688 52.037 -0.033 0.000 0.768 312 A CB -0.335 18.658 19.000 -0.011 0.000 0.790 312 A HN 0.309 nan 8.150 nan 0.000 0.478 313 K N 0.235 120.611 120.400 -0.040 0.000 2.280 313 K HA -0.127 4.190 4.320 -0.005 0.000 0.202 313 K C 0.128 176.698 176.600 -0.051 0.000 1.047 313 K CA 0.817 57.081 56.287 -0.038 0.000 0.942 313 K CB -0.056 32.426 32.500 -0.031 0.000 0.739 313 K HN 0.423 nan 8.250 nan 0.000 0.457 314 D N 1.212 121.579 120.400 -0.054 0.000 2.365 314 D HA 0.031 4.668 4.640 -0.005 0.000 0.237 314 D C -1.650 174.597 176.300 -0.088 0.000 1.190 314 D CA -2.423 51.531 54.000 -0.077 0.000 0.867 314 D CB 1.336 42.106 40.800 -0.051 0.000 1.050 314 D HN -0.059 nan 8.370 nan 0.000 0.491 315 P HA -0.111 nan 4.420 nan 0.000 0.222 315 P C 0.870 178.092 177.300 -0.131 0.000 1.147 315 P CA 0.669 63.708 63.100 -0.102 0.000 0.790 315 P CB 0.454 32.091 31.700 -0.105 0.000 0.780 316 R N -0.316 120.036 120.500 -0.247 0.000 2.115 316 R HA 0.026 4.363 4.340 -0.005 0.000 0.230 316 R C 2.547 178.822 176.300 -0.041 0.000 1.111 316 R CA 1.038 56.902 56.100 -0.395 0.000 0.976 316 R CB -0.958 28.684 30.300 -1.096 0.000 0.870 316 R HN 0.242 nan 8.270 nan 0.000 0.445 317 I N 0.581 121.182 120.570 0.052 0.000 2.286 317 I HA -0.150 4.017 4.170 -0.005 0.000 0.245 317 I C 2.512 178.673 176.117 0.074 0.000 1.104 317 I CA 0.988 62.390 61.300 0.170 0.000 1.397 317 I CB -0.423 37.650 38.000 0.121 0.000 1.072 317 I HN 0.199 nan 8.210 nan 0.000 0.417 318 A N 1.028 123.855 122.820 0.012 0.000 1.908 318 A HA -0.222 4.095 4.320 -0.005 0.000 0.218 318 A C 2.542 180.120 177.584 -0.010 0.000 1.181 318 A CA 2.072 54.103 52.037 -0.010 0.000 0.627 318 A CB -0.844 18.141 19.000 -0.026 0.000 0.818 318 A HN 0.438 nan 8.150 nan 0.000 0.445 319 A N -1.140 121.680 122.820 -0.001 0.000 1.902 319 A HA -0.083 4.234 4.320 -0.005 0.000 0.217 319 A C 2.314 179.918 177.584 0.033 0.000 1.181 319 A CA 2.314 54.353 52.037 0.004 0.000 0.623 319 A CB -1.330 17.674 19.000 0.006 0.000 0.818 319 A HN 0.438 nan 8.150 nan 0.000 0.443 320 T N -0.281 114.332 114.554 0.099 0.000 2.652 320 T HA -0.233 4.114 4.350 -0.005 0.000 0.267 320 T C 1.947 176.671 174.700 0.040 0.000 1.039 320 T CA 2.105 64.271 62.100 0.109 0.000 1.153 320 T CB -0.321 68.656 68.868 0.181 0.000 0.863 320 T HN 0.450 nan 8.240 nan 0.000 0.428 321 M N 1.428 121.037 119.600 0.015 0.000 2.117 321 M HA -0.043 4.434 4.480 -0.005 0.000 0.262 321 M C 2.076 178.307 176.300 -0.116 0.000 1.065 321 M CA 1.662 56.934 55.300 -0.046 0.000 1.114 321 M CB -0.526 32.017 32.600 -0.095 0.000 1.361 321 M HN 0.292 nan 8.290 nan 0.000 0.408 322 E N -0.548 119.595 120.200 -0.096 0.000 2.047 322 E HA -0.215 4.132 4.350 -0.005 0.000 0.191 322 E C 1.716 178.241 176.600 -0.126 0.000 0.987 322 E CA 1.454 57.783 56.400 -0.118 0.000 0.799 322 E CB -0.096 29.556 29.700 -0.080 0.000 0.752 322 E HN 0.563 nan 8.360 nan 0.000 0.449 323 N N 0.419 119.071 118.700 -0.079 0.000 2.166 323 N HA -0.161 4.576 4.740 -0.005 0.000 0.186 323 N C 1.647 177.100 175.510 -0.096 0.000 1.019 323 N CA 1.282 54.290 53.050 -0.070 0.000 0.856 323 N CB -0.330 38.139 38.487 -0.029 0.000 0.993 323 N HN 0.253 nan 8.380 nan 0.000 0.426 324 A N 1.290 124.054 122.820 -0.094 0.000 1.898 324 A HA -0.141 4.176 4.320 -0.005 0.000 0.216 324 A C 2.151 179.456 177.584 -0.463 0.000 1.181 324 A CA 1.121 53.093 52.037 -0.109 0.000 0.620 324 A CB -0.537 18.508 19.000 0.075 0.000 0.819 324 A HN 0.321 nan 8.150 nan 0.000 0.442 325 Q N -0.437 118.964 119.800 -0.665 0.000 2.170 325 Q HA -0.142 4.195 4.340 -0.005 0.000 0.203 325 Q C 1.537 177.238 176.000 -0.498 0.000 0.976 325 Q CA 1.615 56.847 55.803 -0.952 0.000 0.858 325 Q CB -0.154 28.223 28.738 -0.602 0.000 0.907 325 Q HN 0.607 nan 8.270 nan 0.000 0.433 326 K N -0.044 120.180 120.400 -0.293 0.000 2.444 326 K HA 0.083 4.400 4.320 -0.005 0.000 0.193 326 K C 0.738 177.263 176.600 -0.124 0.000 1.024 326 K CA 0.124 56.308 56.287 -0.171 0.000 1.077 326 K CB 0.582 33.010 32.500 -0.120 0.000 0.833 326 K HN 0.126 nan 8.250 nan 0.000 0.517 327 G N 0.840 109.561 108.800 -0.131 0.000 2.583 327 G HA2 0.146 4.103 3.960 -0.005 0.000 0.280 327 G HA3 0.146 4.103 3.960 -0.005 0.000 0.280 327 G C -1.219 173.683 174.900 0.004 0.000 1.376 327 G CA -0.409 44.658 45.100 -0.056 0.000 1.043 327 G HN 0.118 nan 8.290 nan 0.000 0.538 328 E N -0.205 120.035 120.200 0.067 0.000 2.165 328 E HA 0.311 4.658 4.350 -0.005 0.000 0.266 328 E C -0.187 176.586 176.600 0.288 0.000 0.889 328 E CA -0.816 55.685 56.400 0.168 0.000 0.756 328 E CB 0.952 30.763 29.700 0.185 0.000 1.131 328 E HN 0.100 nan 8.360 nan 0.000 0.411 329 I N 4.126 124.847 120.570 0.252 0.000 2.775 329 I HA -0.063 4.104 4.170 -0.005 0.000 0.290 329 I C 0.780 177.134 176.117 0.395 0.000 1.203 329 I CA 0.215 61.673 61.300 0.263 0.000 1.433 329 I CB 0.074 38.134 38.000 0.099 0.000 1.354 329 I HN 0.808 nan 8.210 nan 0.000 0.579 330 M N 10.082 129.950 119.600 0.448 0.000 2.303 330 M HA 0.196 4.673 4.480 -0.005 0.000 0.350 330 M C -2.305 174.155 176.300 0.267 0.000 1.518 330 M CA -0.832 54.646 55.300 0.296 0.000 1.070 330 M CB 0.016 32.729 32.600 0.189 0.000 1.910 330 M HN 0.202 nan 8.290 nan 0.000 0.458 331 P HA 0.084 nan 4.420 nan 0.000 0.268 331 P C -0.713 176.509 177.300 -0.129 0.000 1.204 331 P CA 0.200 63.150 63.100 -0.249 0.000 0.768 331 P CB 0.386 31.764 31.700 -0.537 0.000 0.842 332 N N 2.906 121.617 118.700 0.019 0.000 2.279 332 N HA 0.057 4.794 4.740 -0.005 0.000 0.226 332 N C 0.155 175.721 175.510 0.093 0.000 1.126 332 N CA -0.182 52.921 53.050 0.087 0.000 0.846 332 N CB -0.633 38.020 38.487 0.277 0.000 1.050 332 N HN 0.361 nan 8.380 nan 0.000 0.502 333 I N -3.770 116.757 120.570 -0.071 0.000 2.566 333 I HA 0.491 4.658 4.170 -0.005 0.000 0.303 333 I C -1.714 174.337 176.117 -0.111 0.000 0.983 333 I CA -2.378 58.893 61.300 -0.049 0.000 1.235 333 I CB 1.432 39.294 38.000 -0.231 0.000 1.386 333 I HN -0.341 nan 8.210 nan 0.000 0.494 334 P HA -0.105 nan 4.420 nan 0.000 0.220 334 P C 1.071 178.334 177.300 -0.061 0.000 1.148 334 P CA 1.245 64.325 63.100 -0.034 0.000 0.803 334 P CB 0.085 31.784 31.700 -0.001 0.000 0.782 335 Q N -1.660 118.051 119.800 -0.149 0.000 2.364 335 Q HA -0.043 4.294 4.340 -0.005 0.000 0.207 335 Q C 1.987 177.997 176.000 0.018 0.000 0.970 335 Q CA 0.852 56.593 55.803 -0.103 0.000 0.888 335 Q CB -0.777 27.817 28.738 -0.239 0.000 0.951 335 Q HN 0.148 nan 8.270 nan 0.000 0.469 336 M N 0.110 119.658 119.600 -0.087 0.000 2.358 336 M HA -0.139 4.338 4.480 -0.005 0.000 0.264 336 M C 1.652 177.966 176.300 0.022 0.000 1.064 336 M CA 1.331 56.641 55.300 0.016 0.000 1.093 336 M CB -0.273 32.245 32.600 -0.137 0.000 1.401 336 M HN 0.271 nan 8.290 nan 0.000 0.440 337 S N -0.259 115.491 115.700 0.084 0.000 2.383 337 S HA -0.137 4.330 4.470 -0.005 0.000 0.229 337 S C 2.094 176.800 174.600 0.177 0.000 1.030 337 S CA 1.225 59.528 58.200 0.172 0.000 1.002 337 S CB -1.175 62.092 63.200 0.112 0.000 0.829 337 S HN 0.568 nan 8.310 nan 0.000 0.467 338 A N 0.587 123.479 122.820 0.120 0.000 2.066 338 A HA 0.191 4.508 4.320 -0.005 0.000 0.218 338 A C 1.792 179.416 177.584 0.066 0.000 1.157 338 A CA 0.826 52.926 52.037 0.106 0.000 0.670 338 A CB -0.952 18.102 19.000 0.089 0.000 0.804 338 A HN 0.550 nan 8.150 nan 0.000 0.453 339 F N -0.448 119.382 119.950 -0.199 0.000 2.095 339 F HA -0.230 4.294 4.527 -0.006 0.000 0.298 339 F C 1.903 177.499 175.800 -0.340 0.000 1.104 339 F CA 2.001 59.747 58.000 -0.424 0.000 1.232 339 F CB -0.389 38.138 39.000 -0.788 0.000 0.987 339 F HN 0.432 nan 8.300 nan 0.000 0.475 340 W N -1.456 119.972 121.300 0.214 0.000 2.378 340 W HA -0.198 4.460 4.660 -0.005 0.000 0.313 340 W C 2.449 179.015 176.519 0.078 0.000 1.197 340 W CA 1.483 58.929 57.345 0.168 0.000 1.304 340 W CB -1.247 28.322 29.460 0.182 0.000 1.148 340 W HN 0.067 nan 8.180 nan 0.000 0.494 341 Y N 0.830 121.246 120.300 0.193 0.000 2.314 341 Y HA -0.115 4.432 4.550 -0.005 0.000 0.293 341 Y C 2.375 178.276 175.900 0.001 0.000 1.129 341 Y CA 1.677 59.834 58.100 0.093 0.000 1.201 341 Y CB -0.583 37.925 38.460 0.080 0.000 0.999 341 Y HN -0.070 nan 8.280 nan 0.000 0.541 342 A N -0.796 122.041 122.820 0.029 0.000 1.877 342 A HA -0.164 4.153 4.320 -0.005 0.000 0.216 342 A C 2.217 179.674 177.584 -0.211 0.000 1.186 342 A CA 2.114 54.089 52.037 -0.105 0.000 0.620 342 A CB -1.205 17.713 19.000 -0.137 0.000 0.822 342 A HN 0.278 nan 8.150 nan 0.000 0.443 343 V N -0.035 119.678 119.914 -0.335 0.000 2.548 343 V HA -0.174 3.943 4.120 -0.005 0.000 0.249 343 V C 2.551 178.573 176.094 -0.121 0.000 1.055 343 V CA 1.861 63.979 62.300 -0.303 0.000 1.065 343 V CB -0.873 30.596 31.823 -0.590 0.000 0.681 343 V HN 0.650 nan 8.190 nan 0.000 0.462 344 R N 0.394 120.845 120.500 -0.081 0.000 2.096 344 R HA -0.212 4.125 4.340 -0.005 0.000 0.240 344 R C 2.344 178.557 176.300 -0.146 0.000 1.139 344 R CA 2.392 58.453 56.100 -0.065 0.000 0.952 344 R CB -0.584 29.656 30.300 -0.100 0.000 0.854 344 R HN 0.521 nan 8.270 nan 0.000 0.436 345 T N 0.716 115.121 114.554 -0.247 0.000 2.684 345 T HA -0.140 4.207 4.350 -0.005 0.000 0.267 345 T C 1.853 176.480 174.700 -0.121 0.000 1.036 345 T CA 1.465 63.435 62.100 -0.217 0.000 1.148 345 T CB -0.407 68.316 68.868 -0.241 0.000 0.863 345 T HN 0.502 nan 8.240 nan 0.000 0.436 346 A N 1.017 123.774 122.820 -0.106 0.000 1.883 346 A HA -0.101 4.216 4.320 -0.005 0.000 0.217 346 A C 2.614 180.169 177.584 -0.048 0.000 1.186 346 A CA 1.749 53.743 52.037 -0.071 0.000 0.624 346 A CB -1.128 17.829 19.000 -0.072 0.000 0.822 346 A HN 0.361 nan 8.150 nan 0.000 0.444 347 V N -0.029 119.864 119.914 -0.035 0.000 2.307 347 V HA -0.252 3.865 4.120 -0.005 0.000 0.245 347 V C 2.431 178.509 176.094 -0.026 0.000 1.045 347 V CA 1.983 64.276 62.300 -0.012 0.000 1.024 347 V CB -0.696 31.146 31.823 0.032 0.000 0.651 347 V HN 0.565 nan 8.190 nan 0.000 0.449 348 I N 0.523 121.069 120.570 -0.039 0.000 2.163 348 I HA -0.289 3.878 4.170 -0.005 0.000 0.243 348 I C 2.252 178.344 176.117 -0.042 0.000 1.085 348 I CA 2.121 63.395 61.300 -0.043 0.000 1.347 348 I CB -0.547 37.419 38.000 -0.057 0.000 1.044 348 I HN 0.415 nan 8.210 nan 0.000 0.408 349 N N 0.423 119.095 118.700 -0.047 0.000 2.188 349 N HA -0.132 4.605 4.740 -0.005 0.000 0.184 349 N C 1.931 177.421 175.510 -0.034 0.000 1.018 349 N CA 1.036 54.062 53.050 -0.039 0.000 0.858 349 N CB -0.146 38.317 38.487 -0.041 0.000 0.989 349 N HN 0.337 nan 8.380 nan 0.000 0.426 350 A N 1.183 123.983 122.820 -0.034 0.000 1.897 350 A HA 0.078 4.395 4.320 -0.005 0.000 0.215 350 A C 2.300 179.864 177.584 -0.033 0.000 1.181 350 A CA 1.471 53.489 52.037 -0.031 0.000 0.620 350 A CB -0.677 18.305 19.000 -0.030 0.000 0.821 350 A HN 0.324 nan 8.150 nan 0.000 0.443 351 A N 0.207 123.006 122.820 -0.035 0.000 1.969 351 A HA -0.033 4.284 4.320 -0.005 0.000 0.218 351 A C 2.390 179.951 177.584 -0.038 0.000 1.169 351 A CA 2.074 54.087 52.037 -0.040 0.000 0.635 351 A CB -0.717 18.258 19.000 -0.041 0.000 0.810 351 A HN 0.967 nan 8.150 nan 0.000 0.445 352 S N -2.062 113.618 115.700 -0.034 0.000 2.527 352 S HA 0.356 4.823 4.470 -0.005 0.000 0.222 352 S C 1.458 176.041 174.600 -0.028 0.000 0.985 352 S CA 1.120 59.302 58.200 -0.031 0.000 0.921 352 S CB -0.256 62.927 63.200 -0.029 0.000 0.772 352 S HN 1.900 nan 8.310 nan 0.000 0.529 353 G N 1.770 110.553 108.800 -0.028 0.000 2.143 353 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.249 353 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.249 353 G C 0.743 175.631 174.900 -0.021 0.000 0.981 353 G CA 0.422 45.508 45.100 -0.025 0.000 0.665 353 G HN 0.581 nan 8.290 nan 0.000 0.528 354 R N -0.301 120.186 120.500 -0.022 0.000 2.115 354 R HA 0.097 4.434 4.340 -0.005 0.000 0.230 354 R C 1.118 177.407 176.300 -0.018 0.000 1.111 354 R CA 1.732 57.820 56.100 -0.019 0.000 0.976 354 R CB 0.005 30.293 30.300 -0.021 0.000 0.870 354 R HN 0.594 nan 8.270 nan 0.000 0.445 355 Q N -0.799 118.989 119.800 -0.020 0.000 2.495 355 Q HA 0.215 4.552 4.340 -0.005 0.000 0.287 355 Q C -1.004 174.985 176.000 -0.018 0.000 1.078 355 Q CA -0.768 55.024 55.803 -0.019 0.000 0.793 355 Q CB 2.352 31.077 28.738 -0.021 0.000 1.459 355 Q HN 0.175 nan 8.270 nan 0.000 0.422 356 T N -2.380 112.165 114.554 -0.015 0.000 2.813 356 T HA 0.143 4.490 4.350 -0.005 0.000 0.297 356 T C 1.290 175.980 174.700 -0.016 0.000 1.036 356 T CA -0.658 61.433 62.100 -0.014 0.000 1.044 356 T CB 0.579 69.441 68.868 -0.009 0.000 0.993 356 T HN 0.327 nan 8.240 nan 0.000 0.535 357 V N 1.742 121.647 119.914 -0.015 0.000 2.287 357 V HA -0.193 3.924 4.120 -0.005 0.000 0.248 357 V C 2.367 178.451 176.094 -0.016 0.000 1.053 357 V CA 2.370 64.659 62.300 -0.017 0.000 1.027 357 V CB -1.079 30.736 31.823 -0.014 0.000 0.646 357 V HN 0.905 nan 8.190 nan 0.000 0.447 358 D N -0.336 120.057 120.400 -0.011 0.000 2.104 358 D HA -0.213 4.424 4.640 -0.005 0.000 0.194 358 D C 2.197 178.488 176.300 -0.014 0.000 0.994 358 D CA 1.632 55.626 54.000 -0.011 0.000 0.830 358 D CB -0.195 40.602 40.800 -0.005 0.000 0.959 358 D HN 0.544 nan 8.370 nan 0.000 0.452 359 E N -0.001 120.190 120.200 -0.014 0.000 2.107 359 E HA -0.084 4.263 4.350 -0.005 0.000 0.191 359 E C 2.065 178.652 176.600 -0.022 0.000 0.982 359 E CA 0.676 57.066 56.400 -0.016 0.000 0.809 359 E CB -0.014 29.678 29.700 -0.013 0.000 0.756 359 E HN 0.218 nan 8.360 nan 0.000 0.459 360 A N 1.187 123.992 122.820 -0.025 0.000 1.883 360 A HA -0.185 4.132 4.320 -0.005 0.000 0.217 360 A C 2.167 179.727 177.584 -0.039 0.000 1.186 360 A CA 1.249 53.266 52.037 -0.033 0.000 0.624 360 A CB -0.700 18.280 19.000 -0.034 0.000 0.822 360 A HN 0.283 nan 8.150 nan 0.000 0.444 361 L N -0.861 120.341 121.223 -0.034 0.000 2.156 361 L HA -0.135 4.202 4.340 -0.005 0.000 0.208 361 L C 2.587 179.432 176.870 -0.041 0.000 1.095 361 L CA 1.638 56.455 54.840 -0.039 0.000 0.770 361 L CB -0.364 41.678 42.059 -0.029 0.000 0.914 361 L HN 0.509 nan 8.230 nan 0.000 0.439 362 K N 0.380 120.762 120.400 -0.031 0.000 2.026 362 K HA -0.221 4.096 4.320 -0.005 0.000 0.208 362 K C 1.632 178.214 176.600 -0.030 0.000 1.048 362 K CA 1.915 58.186 56.287 -0.027 0.000 0.929 362 K CB -0.014 32.475 32.500 -0.017 0.000 0.713 362 K HN 0.173 nan 8.250 nan 0.000 0.439 363 D N 0.463 120.844 120.400 -0.030 0.000 2.123 363 D HA -0.162 4.476 4.640 -0.005 0.000 0.196 363 D C 1.800 178.074 176.300 -0.043 0.000 0.992 363 D CA 1.492 55.474 54.000 -0.030 0.000 0.833 363 D CB -0.277 40.506 40.800 -0.027 0.000 0.954 363 D HN 0.413 nan 8.370 nan 0.000 0.455 364 A N 0.586 123.367 122.820 -0.064 0.000 1.898 364 A HA -0.231 4.086 4.320 -0.005 0.000 0.216 364 A C 2.175 179.699 177.584 -0.101 0.000 1.181 364 A CA 1.956 53.932 52.037 -0.100 0.000 0.620 364 A CB -0.725 18.188 19.000 -0.146 0.000 0.819 364 A HN 0.204 nan 8.150 nan 0.000 0.442 365 Q N -0.319 119.431 119.800 -0.083 0.000 2.096 365 Q HA -0.150 4.187 4.340 -0.005 0.000 0.204 365 Q C 1.977 177.949 176.000 -0.047 0.000 0.982 365 Q CA 2.676 58.435 55.803 -0.074 0.000 0.850 365 Q CB -0.804 27.900 28.738 -0.057 0.000 0.901 365 Q HN 0.555 nan 8.270 nan 0.000 0.422 366 T N 0.256 114.790 114.554 -0.034 0.000 2.684 366 T HA -0.155 4.192 4.350 -0.005 0.000 0.267 366 T C 1.706 176.394 174.700 -0.019 0.000 1.036 366 T CA 1.684 63.772 62.100 -0.021 0.000 1.148 366 T CB -0.221 68.637 68.868 -0.016 0.000 0.863 366 T HN 0.344 nan 8.240 nan 0.000 0.436 367 R N 0.065 120.552 120.500 -0.022 0.000 2.148 367 R HA 0.097 4.434 4.340 -0.005 0.000 0.227 367 R C 2.304 178.602 176.300 -0.002 0.000 1.103 367 R CA 0.947 57.041 56.100 -0.009 0.000 0.983 367 R CB -0.331 29.969 30.300 0.000 0.000 0.874 367 R HN 0.422 nan 8.270 nan 0.000 0.451 368 I N -0.191 120.369 120.570 -0.016 0.000 2.339 368 I HA -0.190 3.977 4.170 -0.005 0.000 0.245 368 I C 2.388 178.544 176.117 0.065 0.000 1.096 368 I CA 1.379 62.690 61.300 0.018 0.000 1.408 368 I CB -0.392 37.575 38.000 -0.055 0.000 1.092 368 I HN 0.236 nan 8.210 nan 0.000 0.423 369 T N -1.390 113.185 114.554 0.034 0.000 2.929 369 T HA -0.136 4.211 4.350 -0.005 0.000 0.271 369 T C 1.052 175.762 174.700 0.018 0.000 1.085 369 T CA 0.296 62.429 62.100 0.056 0.000 1.125 369 T CB -0.582 68.309 68.868 0.038 0.000 0.874 369 T HN 0.095 nan 8.240 nan 0.000 0.494 370 K N 2.268 122.661 120.400 -0.011 0.000 2.272 370 K HA 0.301 4.618 4.320 -0.005 0.000 0.259 370 K C 0.374 176.933 176.600 -0.068 0.000 1.280 370 K CA 0.677 56.931 56.287 -0.056 0.000 1.275 370 K CB -0.894 31.581 32.500 -0.043 0.000 0.800 370 K HN 0.685 nan 8.250 nan 0.000 0.484 371 G N 0.948 109.666 108.800 -0.136 0.000 2.351 371 G HA2 0.000 3.957 3.960 -0.005 0.000 0.296 371 G HA3 0.000 3.957 3.960 -0.005 0.000 0.296 371 G C -0.917 173.881 174.900 -0.170 0.000 1.685 371 G CA -0.798 44.223 45.100 -0.132 0.000 0.936 371 G HN 0.358 nan 8.290 nan 0.000 0.714 372 S N 0.544 116.129 115.700 -0.191 0.000 2.560 372 S HA 0.389 4.856 4.470 -0.005 0.000 0.284 372 S C 2.128 176.729 174.600 0.003 0.000 1.327 372 S CA 0.890 58.980 58.200 -0.183 0.000 1.055 372 S CB 0.752 63.900 63.200 -0.087 0.000 0.868 372 S HN 2.026 nan 8.310 nan 0.000 0.506 373 S N 4.012 119.749 115.700 0.061 0.000 2.389 373 S HA 0.001 4.468 4.470 -0.005 0.000 0.231 373 S C 1.071 175.803 174.600 0.219 0.000 1.052 373 S CA 0.845 59.118 58.200 0.122 0.000 1.053 373 S CB -1.201 61.996 63.200 -0.006 0.000 0.886 373 S HN 1.146 nan 8.310 nan 0.000 0.456 374 G N 0.493 109.465 108.800 0.287 0.000 2.568 374 G HA2 0.575 4.532 3.960 -0.005 0.000 0.313 374 G HA3 0.575 4.532 3.960 -0.005 0.000 0.313 374 G C -0.590 174.437 174.900 0.212 0.000 1.227 374 G CA -0.617 44.678 45.100 0.326 0.000 0.979 374 G HN 0.362 nan 8.290 nan 0.000 0.486 375 S N -0.540 115.264 115.700 0.173 0.000 2.600 375 S HA 0.643 5.110 4.470 -0.005 0.000 0.265 375 S C 0.558 175.232 174.600 0.123 0.000 1.325 375 S CA -0.042 58.231 58.200 0.121 0.000 1.002 375 S CB 1.271 64.531 63.200 0.100 0.000 0.921 375 S HN 1.288 nan 8.310 nan 0.000 0.554 376 S N -0.897 114.860 115.700 0.095 0.000 2.840 376 S HA 0.614 5.081 4.470 -0.005 0.000 0.307 376 S C -0.722 173.915 174.600 0.063 0.000 1.180 376 S CA -1.043 57.217 58.200 0.100 0.000 0.846 376 S CB 0.220 63.474 63.200 0.089 0.000 1.233 376 S HN 0.498 nan 8.310 nan 0.000 0.548 377 V N 2.946 122.896 119.914 0.061 0.000 2.521 377 V HA 0.259 4.376 4.120 -0.005 0.000 0.286 377 V C -1.285 174.800 176.094 -0.014 0.000 1.034 377 V CA -0.760 61.542 62.300 0.004 0.000 1.045 377 V CB 0.392 32.208 31.823 -0.011 0.000 0.974 377 V HN 0.872 nan 8.190 nan 0.000 0.480 378 P HA 0.093 nan 4.420 nan 0.000 0.229 378 P C 0.555 177.855 177.300 -0.001 0.000 1.160 378 P CA 0.232 63.335 63.100 0.006 0.000 0.855 378 P CB 0.291 32.015 31.700 0.040 0.000 0.898 379 T N 0.814 115.363 114.554 -0.008 0.000 0.541 379 T HA -0.146 4.201 4.350 -0.005 0.000 0.774 379 T C -0.737 173.975 174.700 0.020 0.000 0.992 379 T CA 0.955 63.059 62.100 0.008 0.000 4.077 379 T CB -0.936 67.947 68.868 0.024 0.000 2.303 379 T HN 0.581 nan 8.240 nan 0.000 0.398 380 N N 1.596 120.313 118.700 0.029 0.000 2.554 380 N HA 0.530 5.267 4.740 -0.005 0.000 0.271 380 N C -1.154 174.375 175.510 0.031 0.000 1.081 380 N CA -0.889 52.178 53.050 0.029 0.000 0.994 380 N CB 0.705 39.211 38.487 0.031 0.000 1.641 380 N HN 0.962 nan 8.380 nan 0.000 0.511 381 L N 0.163 121.404 121.223 0.031 0.000 3.546 381 L HA -0.246 4.091 4.340 -0.005 0.000 0.668 381 L C 0.878 177.762 176.870 0.024 0.000 1.139 381 L CA 0.405 55.266 54.840 0.035 0.000 1.122 381 L CB -0.964 41.115 42.059 0.033 0.000 1.545 381 L HN 0.788 nan 8.230 nan 0.000 0.851 382 E N 0.477 120.689 120.200 0.020 0.000 2.021 382 E HA -0.004 4.343 4.350 -0.005 0.000 0.189 382 E C 0.671 177.245 176.600 -0.044 0.000 0.980 382 E CA 0.810 57.217 56.400 0.012 0.000 0.803 382 E CB 0.280 29.997 29.700 0.029 0.000 0.766 382 E HN 0.406 nan 8.360 nan 0.000 0.449 383 V N 2.464 122.297 119.914 -0.134 0.000 2.485 383 V HA -0.071 4.047 4.120 -0.005 0.000 0.287 383 V C 1.004 176.982 176.094 -0.194 0.000 1.022 383 V CA 0.404 62.524 62.300 -0.300 0.000 1.067 383 V CB 1.255 32.551 31.823 -0.878 0.000 0.967 383 V HN 0.097 nan 8.190 nan 0.000 0.479 384 V N 4.519 124.348 119.914 -0.142 0.000 3.379 384 V HA 0.624 4.741 4.120 -0.005 0.000 0.249 384 V C 0.744 176.801 176.094 -0.063 0.000 1.184 384 V CA 1.163 63.416 62.300 -0.078 0.000 1.106 384 V CB 0.713 32.497 31.823 -0.066 0.000 0.826 384 V HN 0.946 nan 8.190 nan 0.000 0.465 385 A N -0.417 122.354 122.820 -0.083 0.000 2.606 385 A HA 0.947 5.264 4.320 -0.005 0.000 0.293 385 A C -0.927 176.627 177.584 -0.050 0.000 1.082 385 A CA -0.010 51.999 52.037 -0.047 0.000 0.685 385 A CB 1.809 20.786 19.000 -0.039 0.000 1.284 385 A HN 1.129 nan 8.150 nan 0.000 0.408 386 A N 0.193 123.012 122.820 -0.001 0.000 2.547 386 A HA 0.900 5.217 4.320 -0.005 0.000 0.297 386 A C -0.166 177.438 177.584 0.033 0.000 1.056 386 A CA 0.215 52.270 52.037 0.030 0.000 0.688 386 A CB 1.122 20.193 19.000 0.119 0.000 1.282 386 A HN 2.225 nan 8.150 nan 0.000 0.400 387 T N -1.156 113.416 114.554 0.031 0.000 2.804 387 T HA 0.741 5.088 4.350 -0.005 0.000 0.272 387 T C -2.081 172.648 174.700 0.050 0.000 0.986 387 T CA -1.432 60.686 62.100 0.030 0.000 0.999 387 T CB 0.950 69.826 68.868 0.013 0.000 1.307 387 T HN 0.206 nan 8.240 nan 0.000 0.586 388 P HA 0.053 nan 4.420 nan 0.000 0.219 388 P C 1.295 178.637 177.300 0.070 0.000 1.150 388 P CA 1.257 64.390 63.100 0.055 0.000 0.814 388 P CB -0.131 31.593 31.700 0.040 0.000 0.787 389 T N -6.392 108.192 114.554 0.050 0.000 3.010 389 T HA 0.282 4.630 4.350 -0.005 0.000 0.257 389 T C 0.568 175.275 174.700 0.012 0.000 1.020 389 T CA -0.159 61.971 62.100 0.049 0.000 0.938 389 T CB -0.077 68.812 68.868 0.035 0.000 1.049 389 T HN -0.151 nan 8.240 nan 0.000 0.522 390 S N 1.446 117.147 115.700 0.001 0.000 2.541 390 S HA 0.790 5.257 4.470 -0.005 0.000 0.280 390 S C -0.995 173.582 174.600 -0.039 0.000 1.112 390 S CA -1.060 57.114 58.200 -0.044 0.000 0.925 390 S CB 1.908 65.079 63.200 -0.048 0.000 1.067 390 S HN 0.574 nan 8.310 nan 0.000 0.479 391 L N 0.085 121.257 121.223 -0.086 0.000 2.371 391 L HA 0.794 5.131 4.340 -0.005 0.000 0.262 391 L C -1.485 175.322 176.870 -0.105 0.000 1.006 391 L CA -1.108 53.673 54.840 -0.099 0.000 0.818 391 L CB 1.265 43.242 42.059 -0.137 0.000 1.354 391 L HN 0.477 nan 8.230 nan 0.000 0.415 392 L N 3.314 124.476 121.223 -0.100 0.000 2.296 392 L HA 0.603 4.940 4.340 -0.005 0.000 0.286 392 L C -0.132 176.689 176.870 -0.082 0.000 1.023 392 L CA -0.567 54.231 54.840 -0.070 0.000 0.812 392 L CB 1.735 43.757 42.059 -0.061 0.000 1.223 392 L HN 0.636 nan 8.230 nan 0.000 0.421 393 I N -0.118 120.446 120.570 -0.010 0.000 2.793 393 I HA 0.747 4.914 4.170 -0.005 0.000 0.313 393 I C -0.201 175.941 176.117 0.043 0.000 0.998 393 I CA -0.443 60.878 61.300 0.035 0.000 1.140 393 I CB 1.999 40.078 38.000 0.131 0.000 1.327 393 I HN 0.468 nan 8.210 nan 0.000 0.491 394 S N 2.513 118.246 115.700 0.055 0.000 2.536 394 S HA 0.747 5.214 4.470 -0.005 0.000 0.271 394 S C -1.772 172.874 174.600 0.076 0.000 1.134 394 S CA -0.579 57.568 58.200 -0.089 0.000 0.897 394 S CB 1.191 64.315 63.200 -0.127 0.000 1.094 394 S HN 0.798 nan 8.310 nan 0.000 0.473 395 W N 2.389 123.601 121.300 -0.146 0.000 3.031 395 W HA 0.586 5.243 4.660 -0.005 0.000 0.337 395 W C -1.017 175.366 176.519 -0.226 0.000 1.187 395 W CA -0.890 56.337 57.345 -0.197 0.000 1.166 395 W CB 0.322 29.617 29.460 -0.275 0.000 1.437 395 W HN 0.570 nan 8.180 nan 0.000 0.551 396 D N 1.266 121.597 120.400 -0.115 0.000 2.551 396 D HA 0.220 4.857 4.640 -0.005 0.000 0.223 396 D C 1.279 177.321 176.300 -0.430 0.000 1.144 396 D CA 0.029 53.708 54.000 -0.536 0.000 1.025 396 D CB 0.513 40.814 40.800 -0.832 0.000 1.085 396 D HN 0.667 nan 8.370 nan 0.000 0.506 397 A N 2.176 124.859 122.820 -0.228 0.000 1.978 397 A HA -0.249 4.068 4.320 -0.005 0.000 0.220 397 A C 1.782 179.399 177.584 0.056 0.000 1.170 397 A CA 1.283 53.339 52.037 0.032 0.000 0.636 397 A CB -1.155 17.862 19.000 0.029 0.000 0.810 397 A HN 0.674 nan 8.150 nan 0.000 0.448 398 Y N -0.877 119.462 120.300 0.065 0.000 2.298 398 Y HA -0.142 4.405 4.550 -0.005 0.000 0.287 398 Y C 2.151 178.098 175.900 0.078 0.000 1.164 398 Y CA 1.080 59.216 58.100 0.059 0.000 1.229 398 Y CB -1.111 37.361 38.460 0.021 0.000 0.977 398 Y HN 0.142 nan 8.280 nan 0.000 0.538 399 S N -0.322 115.247 115.700 -0.218 0.000 2.453 399 S HA -0.055 4.412 4.470 -0.005 0.000 0.231 399 S C 0.982 175.616 174.600 0.057 0.000 1.005 399 S CA 0.611 58.780 58.200 -0.052 0.000 0.949 399 S CB -0.345 62.765 63.200 -0.151 0.000 0.774 399 S HN 0.415 nan 8.310 nan 0.000 0.510 400 S N 2.406 118.165 115.700 0.098 0.000 2.585 400 S HA 0.275 4.742 4.470 -0.005 0.000 0.273 400 S C 0.632 175.298 174.600 0.111 0.000 1.339 400 S CA -0.643 57.640 58.200 0.138 0.000 1.028 400 S CB 0.838 64.168 63.200 0.218 0.000 0.906 400 S HN 0.591 nan 8.310 nan 0.000 0.528 401 S N 1.715 117.468 115.700 0.089 0.000 2.608 401 S HA 0.131 4.598 4.470 -0.005 0.000 0.261 401 S C 0.912 175.459 174.600 -0.088 0.000 1.314 401 S CA -0.386 57.817 58.200 0.006 0.000 0.992 401 S CB -0.163 63.044 63.200 0.013 0.000 0.935 401 S HN 0.802 nan 8.310 nan 0.000 0.564 402 Y N -0.966 119.146 120.300 -0.314 0.000 2.639 402 Y HA 0.088 4.634 4.550 -0.005 0.000 0.297 402 Y C 1.413 177.114 175.900 -0.333 0.000 1.151 402 Y CA 0.162 58.079 58.100 -0.305 0.000 1.335 402 Y CB -1.185 37.072 38.460 -0.338 0.000 0.994 402 Y HN 0.674 nan 8.280 nan 0.000 0.548 403 Y N 0.270 120.186 120.300 -0.639 0.000 2.497 403 Y HA 0.052 4.599 4.550 -0.005 0.000 0.292 403 Y C 0.895 176.601 175.900 -0.323 0.000 1.137 403 Y CA -0.062 57.641 58.100 -0.662 0.000 1.285 403 Y CB -0.159 37.784 38.460 -0.862 0.000 0.991 403 Y HN -0.070 nan 8.280 nan 0.000 0.556 404 V N 1.658 121.535 119.914 -0.062 0.000 2.470 404 V HA -0.113 4.005 4.120 -0.005 0.000 0.276 404 V C 0.360 176.454 176.094 0.001 0.000 1.040 404 V CA -0.001 62.262 62.300 -0.061 0.000 1.008 404 V CB -0.164 31.568 31.823 -0.152 0.000 0.990 404 V HN 0.441 nan 8.190 nan 0.000 0.477 405 Y N 5.291 125.531 120.300 -0.099 0.000 2.481 405 Y HA 0.531 5.078 4.550 -0.005 0.000 0.247 405 Y C 0.044 176.004 175.900 0.101 0.000 1.151 405 Y CA -0.771 57.346 58.100 0.028 0.000 1.238 405 Y CB 0.274 38.813 38.460 0.132 0.000 1.179 405 Y HN 0.542 nan 8.280 nan 0.000 0.524 406 Y N -2.280 117.672 120.300 -0.579 0.000 2.677 406 Y HA 0.655 5.202 4.550 -0.005 0.000 0.334 406 Y C -2.535 172.998 175.900 -0.611 0.000 1.196 406 Y CA -2.659 55.130 58.100 -0.518 0.000 1.059 406 Y CB 0.573 38.684 38.460 -0.582 0.000 1.315 406 Y HN -0.108 nan 8.280 nan 0.000 0.455 407 Y N 1.507 121.828 120.300 0.035 0.000 2.376 407 Y HA 0.598 5.145 4.550 -0.005 0.000 0.340 407 Y C -0.210 175.679 175.900 -0.019 0.000 0.965 407 Y CA -0.996 57.031 58.100 -0.122 0.000 1.078 407 Y CB 2.129 40.500 38.460 -0.147 0.000 1.193 407 Y HN 0.706 nan 8.280 nan 0.000 0.452 408 R N 4.239 124.778 120.500 0.065 0.000 2.255 408 R HA 0.544 4.881 4.340 -0.005 0.000 0.326 408 R C -1.459 174.780 176.300 -0.102 0.000 0.986 408 R CA -0.429 55.684 56.100 0.023 0.000 0.847 408 R CB 0.393 30.720 30.300 0.045 0.000 1.111 408 R HN 0.600 nan 8.270 nan 0.000 0.452 409 I N 4.422 124.784 120.570 -0.348 0.000 2.336 409 I HA 0.272 4.439 4.170 -0.005 0.000 0.292 409 I C -0.171 175.813 176.117 -0.222 0.000 0.991 409 I CA -0.455 60.589 61.300 -0.427 0.000 1.227 409 I CB 1.453 38.901 38.000 -0.921 0.000 1.366 409 I HN 0.635 nan 8.210 nan 0.000 0.466 410 T N 6.941 121.489 114.554 -0.010 0.000 2.829 410 T HA 0.696 5.043 4.350 -0.005 0.000 0.280 410 T C -0.807 173.994 174.700 0.169 0.000 0.999 410 T CA -0.516 61.617 62.100 0.054 0.000 0.983 410 T CB 1.568 70.498 68.868 0.103 0.000 0.968 410 T HN 0.476 nan 8.240 nan 0.000 0.446 411 Y N -0.475 119.845 120.300 0.034 0.000 2.513 411 Y HA 0.857 5.404 4.550 -0.005 0.000 0.340 411 Y C -0.292 175.657 175.900 0.082 0.000 1.055 411 Y CA -1.198 56.931 58.100 0.048 0.000 1.020 411 Y CB 1.254 39.714 38.460 -0.000 0.000 1.301 411 Y HN 0.953 nan 8.280 nan 0.000 0.453 412 G N 1.205 110.147 108.800 0.236 0.000 2.634 412 G HA2 0.378 4.335 3.960 -0.005 0.000 0.309 412 G HA3 0.378 4.335 3.960 -0.005 0.000 0.309 412 G C -1.831 173.275 174.900 0.343 0.000 1.299 412 G CA -1.206 44.023 45.100 0.215 0.000 0.798 412 G HN 0.729 nan 8.290 nan 0.000 0.490 413 E N 0.447 120.773 120.200 0.209 0.000 2.299 413 E HA 0.356 4.703 4.350 -0.005 0.000 0.272 413 E C -0.088 176.552 176.600 0.066 0.000 1.043 413 E CA 0.001 56.469 56.400 0.113 0.000 0.895 413 E CB 0.460 30.197 29.700 0.061 0.000 1.011 413 E HN 0.299 nan 8.360 nan 0.000 0.432 414 T N 3.365 117.935 114.554 0.027 0.000 2.817 414 T HA 0.213 4.560 4.350 -0.005 0.000 0.295 414 T C 1.123 175.822 174.700 -0.002 0.000 0.958 414 T CA 0.461 62.572 62.100 0.018 0.000 1.157 414 T CB 0.823 69.690 68.868 -0.002 0.000 0.898 414 T HN 0.853 nan 8.240 nan 0.000 0.536 415 G N 3.906 112.710 108.800 0.006 0.000 4.754 415 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.222 415 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.222 415 G C 0.749 175.650 174.900 0.001 0.000 1.377 415 G CA 0.037 45.136 45.100 -0.001 0.000 0.942 415 G HN 1.250 nan 8.290 nan 0.000 0.671 416 G N 0.978 109.776 108.800 -0.002 0.000 2.209 416 G HA2 0.308 4.265 3.960 -0.005 0.000 0.271 416 G HA3 0.308 4.265 3.960 -0.005 0.000 0.271 416 G C 0.201 175.108 174.900 0.011 0.000 1.111 416 G CA 0.744 45.845 45.100 0.001 0.000 1.092 416 G HN 0.730 nan 8.290 nan 0.000 0.416 417 N N 1.446 120.151 118.700 0.008 0.000 2.484 417 N HA 0.166 4.903 4.740 -0.005 0.000 0.295 417 N C 0.206 175.723 175.510 0.012 0.000 1.240 417 N CA 0.294 53.350 53.050 0.010 0.000 1.085 417 N CB 0.260 38.750 38.487 0.005 0.000 1.465 417 N HN 0.370 nan 8.380 nan 0.000 0.496 418 S N 1.654 117.365 115.700 0.019 0.000 2.648 418 S HA 0.592 5.059 4.470 -0.005 0.000 0.305 418 S C -2.512 172.096 174.600 0.013 0.000 1.094 418 S CA -1.655 56.557 58.200 0.020 0.000 0.983 418 S CB 0.645 63.866 63.200 0.035 0.000 1.101 418 S HN 0.273 nan 8.310 nan 0.000 0.514 419 P HA 0.016 nan 4.420 nan 0.000 0.255 419 P C -0.463 176.818 177.300 -0.031 0.000 1.161 419 P CA 0.053 63.145 63.100 -0.013 0.000 0.768 419 P CB -0.542 31.151 31.700 -0.012 0.000 0.746 420 V N 1.504 121.389 119.914 -0.048 0.000 2.488 420 V HA 0.268 4.385 4.120 -0.005 0.000 0.277 420 V C 0.445 176.433 176.094 -0.178 0.000 1.046 420 V CA -0.738 61.506 62.300 -0.094 0.000 0.986 420 V CB 0.608 32.400 31.823 -0.052 0.000 0.989 420 V HN 0.374 nan 8.190 nan 0.000 0.475 421 Q N 3.347 122.920 119.800 -0.378 0.000 2.259 421 Q HA 0.541 4.878 4.340 -0.005 0.000 0.246 421 Q C -0.195 175.571 176.000 -0.390 0.000 0.920 421 Q CA -0.181 55.336 55.803 -0.478 0.000 0.895 421 Q CB 1.189 29.372 28.738 -0.925 0.000 1.220 421 Q HN 1.031 nan 8.270 nan 0.000 0.439 422 E N 2.105 122.229 120.200 -0.127 0.000 2.366 422 E HA 0.607 4.954 4.350 -0.005 0.000 0.278 422 E C -1.277 175.442 176.600 0.199 0.000 0.923 422 E CA -0.883 55.516 56.400 -0.001 0.000 0.761 422 E CB 1.277 30.940 29.700 -0.061 0.000 1.231 422 E HN 0.454 nan 8.360 nan 0.000 0.443 423 F N -1.175 118.822 119.950 0.079 0.000 2.685 423 F HA 0.762 5.286 4.527 -0.005 0.000 0.315 423 F C -0.923 174.933 175.800 0.094 0.000 1.126 423 F CA -0.852 57.196 58.000 0.080 0.000 0.950 423 F CB 1.765 40.830 39.000 0.109 0.000 1.360 423 F HN 0.503 nan 8.300 nan 0.000 0.469 424 T N -0.312 114.374 114.554 0.219 0.000 2.912 424 T HA 0.786 5.133 4.350 -0.005 0.000 0.288 424 T C -1.504 173.375 174.700 0.298 0.000 1.030 424 T CA -0.848 61.340 62.100 0.146 0.000 1.020 424 T CB 1.757 70.647 68.868 0.037 0.000 1.056 424 T HN 0.945 nan 8.240 nan 0.000 0.480 425 V N 2.380 122.472 119.914 0.297 0.000 2.962 425 V HA 0.636 4.753 4.120 -0.005 0.000 0.313 425 V C -2.539 173.741 176.094 0.309 0.000 1.099 425 V CA -2.564 59.943 62.300 0.345 0.000 0.971 425 V CB 2.411 34.512 31.823 0.463 0.000 1.028 425 V HN 0.880 nan 8.190 nan 0.000 0.430 426 P HA 0.162 nan 4.420 nan 0.000 0.269 426 P C 0.717 178.181 177.300 0.273 0.000 1.217 426 P CA 0.273 63.503 63.100 0.217 0.000 0.783 426 P CB 0.607 32.414 31.700 0.178 0.000 0.898 427 G N 0.559 109.463 108.800 0.173 0.000 2.559 427 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.216 427 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.216 427 G C 1.215 176.284 174.900 0.282 0.000 1.126 427 G CA 0.645 45.829 45.100 0.139 0.000 0.778 427 G HN 0.571 nan 8.290 nan 0.000 0.543 428 S N -0.468 115.364 115.700 0.220 0.000 2.561 428 S HA 0.192 4.659 4.470 -0.005 0.000 0.225 428 S C 0.839 175.534 174.600 0.159 0.000 0.977 428 S CA 0.179 58.481 58.200 0.170 0.000 0.926 428 S CB 0.252 63.523 63.200 0.119 0.000 0.769 428 S HN 0.036 nan 8.310 nan 0.000 0.533 429 K N 1.510 122.048 120.400 0.231 0.000 2.130 429 K HA 0.452 4.769 4.320 -0.005 0.000 0.268 429 K C 0.276 176.839 176.600 -0.062 0.000 0.983 429 K CA -0.288 56.070 56.287 0.118 0.000 0.893 429 K CB 1.564 34.183 32.500 0.198 0.000 1.066 429 K HN 0.115 nan 8.250 nan 0.000 0.450 430 S N 0.509 115.942 115.700 -0.446 0.000 2.603 430 S HA 0.078 4.545 4.470 -0.005 0.000 0.232 430 S C -0.098 173.521 174.600 -1.634 0.000 1.016 430 S CA -0.045 57.511 58.200 -1.073 0.000 0.976 430 S CB 0.299 63.166 63.200 -0.556 0.000 0.921 430 S HN 0.740 nan 8.310 nan 0.000 0.516 431 T N -0.615 113.311 114.554 -1.047 0.000 2.883 431 T HA 0.845 5.192 4.350 -0.005 0.000 0.301 431 T C -1.019 173.604 174.700 -0.128 0.000 1.158 431 T CA -0.614 61.098 62.100 -0.647 0.000 1.007 431 T CB 1.695 70.384 68.868 -0.299 0.000 1.186 431 T HN 0.307 nan 8.240 nan 0.000 0.499 432 A N 1.614 124.531 122.820 0.161 0.000 2.459 432 A HA 0.774 5.091 4.320 -0.005 0.000 0.296 432 A C 0.089 177.780 177.584 0.178 0.000 1.039 432 A CA -0.646 51.585 52.037 0.323 0.000 0.698 432 A CB 1.348 20.737 19.000 0.649 0.000 1.261 432 A HN 1.481 nan 8.150 nan 0.000 0.405 433 T N 0.903 115.504 114.554 0.078 0.000 2.794 433 T HA 0.627 4.974 4.350 -0.005 0.000 0.296 433 T C -0.170 174.486 174.700 -0.073 0.000 0.949 433 T CA -0.081 62.008 62.100 -0.018 0.000 1.101 433 T CB -0.363 68.470 68.868 -0.058 0.000 0.905 433 T HN 0.402 nan 8.240 nan 0.000 0.516 434 I N 4.110 124.605 120.570 -0.125 0.000 2.392 434 I HA 0.524 4.691 4.170 -0.005 0.000 0.295 434 I C 0.656 176.605 176.117 -0.280 0.000 0.985 434 I CA -0.515 60.607 61.300 -0.296 0.000 1.221 434 I CB 1.835 39.530 38.000 -0.508 0.000 1.366 434 I HN 0.972 nan 8.210 nan 0.000 0.467 435 S N 2.946 118.489 115.700 -0.262 0.000 2.794 435 S HA 0.788 5.255 4.470 -0.005 0.000 0.299 435 S C 0.289 174.834 174.600 -0.092 0.000 1.179 435 S CA -0.230 57.878 58.200 -0.154 0.000 0.838 435 S CB 1.436 64.572 63.200 -0.106 0.000 1.206 435 S HN 1.294 nan 8.310 nan 0.000 0.523 436 G N 0.204 108.983 108.800 -0.036 0.000 2.314 436 G HA2 -0.149 3.808 3.960 -0.005 0.000 0.292 436 G HA3 -0.149 3.808 3.960 -0.005 0.000 0.292 436 G C -0.476 174.452 174.900 0.046 0.000 1.059 436 G CA 0.598 45.706 45.100 0.013 0.000 0.982 436 G HN 0.845 nan 8.290 nan 0.000 0.505 437 L N -1.142 120.105 121.223 0.040 0.000 2.319 437 L HA 0.566 4.903 4.340 -0.005 0.000 0.267 437 L C 0.729 177.714 176.870 0.190 0.000 1.011 437 L CA -1.237 53.671 54.840 0.114 0.000 0.818 437 L CB 1.540 43.583 42.059 -0.028 0.000 1.316 437 L HN -0.035 nan 8.230 nan 0.000 0.432 438 K N 2.781 123.360 120.400 0.298 0.000 2.349 438 K HA 0.196 4.513 4.320 -0.005 0.000 0.288 438 K C -2.234 174.470 176.600 0.173 0.000 1.058 438 K CA -1.468 54.934 56.287 0.191 0.000 0.953 438 K CB 0.584 33.169 32.500 0.142 0.000 0.997 438 K HN 0.232 nan 8.250 nan 0.000 0.477 439 P HA 0.049 nan 4.420 nan 0.000 0.263 439 P C 0.265 177.589 177.300 0.040 0.000 1.601 439 P CA 0.258 63.407 63.100 0.083 0.000 1.161 439 P CB 0.403 32.140 31.700 0.060 0.000 1.730 440 G N 1.711 110.521 108.800 0.017 0.000 3.743 440 G HA2 -0.012 3.945 3.960 -0.005 0.000 0.220 440 G HA3 -0.012 3.945 3.960 -0.005 0.000 0.220 440 G C -0.157 174.692 174.900 -0.085 0.000 0.914 440 G CA 0.078 45.161 45.100 -0.028 0.000 0.851 440 G HN 0.480 nan 8.290 nan 0.000 0.573 441 V N -0.513 119.304 119.914 -0.161 0.000 2.975 441 V HA 0.801 4.918 4.120 -0.005 0.000 0.318 441 V C -0.651 175.205 176.094 -0.397 0.000 1.077 441 V CA -1.232 60.892 62.300 -0.292 0.000 1.000 441 V CB 1.628 33.228 31.823 -0.372 0.000 1.066 441 V HN 0.021 nan 8.190 nan 0.000 0.452 442 D N 1.356 121.565 120.400 -0.319 0.000 2.308 442 D HA 0.470 5.107 4.640 -0.005 0.000 0.251 442 D C -1.009 175.123 176.300 -0.281 0.000 1.127 442 D CA 0.578 54.447 54.000 -0.219 0.000 0.876 442 D CB 0.514 41.248 40.800 -0.109 0.000 1.176 442 D HN 0.640 nan 8.370 nan 0.000 0.446 443 Y N 0.529 120.882 120.300 0.088 0.000 2.377 443 Y HA 0.361 4.908 4.550 -0.005 0.000 0.339 443 Y C 0.458 176.426 175.900 0.113 0.000 1.011 443 Y CA -0.987 57.185 58.100 0.120 0.000 1.093 443 Y CB 1.912 40.464 38.460 0.154 0.000 1.201 443 Y HN 0.142 nan 8.280 nan 0.000 0.455 444 T N 5.365 120.089 114.554 0.283 0.000 2.781 444 T HA 0.358 4.705 4.350 -0.005 0.000 0.305 444 T C -0.247 174.565 174.700 0.188 0.000 1.001 444 T CA -0.501 61.708 62.100 0.182 0.000 0.950 444 T CB -0.218 68.720 68.868 0.117 0.000 0.955 444 T HN 0.224 nan 8.240 nan 0.000 0.471 445 I N 3.453 124.113 120.570 0.150 0.000 2.342 445 I HA 0.357 4.524 4.170 -0.005 0.000 0.291 445 I C 0.773 176.905 176.117 0.025 0.000 1.010 445 I CA -0.314 61.049 61.300 0.106 0.000 1.308 445 I CB 0.767 38.804 38.000 0.062 0.000 1.400 445 I HN 0.486 nan 8.210 nan 0.000 0.488 446 T N 6.215 120.771 114.554 0.004 0.000 2.886 446 T HA 0.673 5.020 4.350 -0.005 0.000 0.292 446 T C -0.936 173.663 174.700 -0.168 0.000 1.012 446 T CA -0.377 61.658 62.100 -0.109 0.000 0.982 446 T CB 1.339 70.136 68.868 -0.119 0.000 1.018 446 T HN 0.238 nan 8.240 nan 0.000 0.451 447 V N 5.857 125.570 119.914 -0.335 0.000 2.495 447 V HA 0.574 4.691 4.120 -0.005 0.000 0.298 447 V C -1.275 174.584 176.094 -0.391 0.000 1.031 447 V CA -0.792 61.266 62.300 -0.403 0.000 0.871 447 V CB 1.250 32.628 31.823 -0.741 0.000 0.988 447 V HN 0.866 nan 8.190 nan 0.000 0.432 448 Y N 1.965 122.129 120.300 -0.226 0.000 2.468 448 Y HA 0.769 5.316 4.550 -0.005 0.000 0.342 448 Y C 0.475 176.296 175.900 -0.132 0.000 1.021 448 Y CA -0.870 57.141 58.100 -0.148 0.000 1.079 448 Y CB 1.843 40.229 38.460 -0.123 0.000 1.226 448 Y HN 0.714 nan 8.280 nan 0.000 0.460 449 A N 1.238 124.079 122.820 0.036 0.000 2.309 449 A HA 0.711 5.028 4.320 -0.005 0.000 0.298 449 A C 0.263 177.636 177.584 -0.352 0.000 1.165 449 A CA -0.134 51.810 52.037 -0.156 0.000 0.821 449 A CB 0.064 19.064 19.000 -0.001 0.000 1.102 449 A HN 0.921 nan 8.150 nan 0.000 0.500 450 G N 1.200 109.524 108.800 -0.793 0.000 2.422 450 G HA2 0.492 4.449 3.960 -0.005 0.000 0.317 450 G HA3 0.492 4.449 3.960 -0.005 0.000 0.317 450 G C -0.490 174.270 174.900 -0.233 0.000 1.210 450 G CA -0.286 44.282 45.100 -0.887 0.000 0.930 450 G HN 0.805 nan 8.290 nan 0.000 0.468 451 H N 2.540 121.636 119.070 0.044 0.000 2.548 451 H HA 0.075 4.628 4.556 -0.005 0.000 0.331 451 H C 0.911 176.474 175.328 0.392 0.000 1.093 451 H CA -0.335 55.858 56.048 0.241 0.000 1.367 451 H CB 1.199 31.082 29.762 0.203 0.000 1.455 451 H HN 0.687 nan 8.280 nan 0.000 0.519 452 Y N 3.606 124.004 120.300 0.163 0.000 2.574 452 Y HA -0.029 4.518 4.550 -0.005 0.000 0.294 452 Y C 0.938 176.811 175.900 -0.044 0.000 1.142 452 Y CA 0.631 58.670 58.100 -0.101 0.000 1.314 452 Y CB 0.132 38.439 38.460 -0.255 0.000 0.991 452 Y HN 0.401 nan 8.280 nan 0.000 0.555 453 L N -1.302 119.715 121.223 -0.344 0.000 2.453 453 L HA 0.034 4.371 4.340 -0.005 0.000 0.190 453 L C 1.640 178.280 176.870 -0.385 0.000 1.093 453 L CA 0.395 54.857 54.840 -0.630 0.000 0.834 453 L CB -0.397 41.021 42.059 -1.068 0.000 1.090 453 L HN 0.143 nan 8.230 nan 0.000 0.489 454 Y N 0.241 120.492 120.300 -0.081 0.000 2.519 454 Y HA 0.193 4.740 4.550 -0.005 0.000 0.287 454 Y C 1.704 177.612 175.900 0.014 0.000 1.128 454 Y CA 0.334 58.355 58.100 -0.132 0.000 1.282 454 Y CB -0.065 38.205 38.460 -0.318 0.000 1.027 454 Y HN 0.358 nan 8.280 nan 0.000 0.551 455 G N 1.053 110.011 108.800 0.264 0.000 2.498 455 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.245 455 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.245 455 G C -0.504 174.497 174.900 0.169 0.000 1.204 455 G CA -0.463 44.806 45.100 0.281 0.000 0.933 455 G HN 0.088 nan 8.290 nan 0.000 0.574 456 L N 0.518 121.806 121.223 0.109 0.000 2.513 456 L HA 0.290 4.627 4.340 -0.005 0.000 0.272 456 L C 0.368 177.271 176.870 0.056 0.000 1.187 456 L CA -0.588 54.265 54.840 0.022 0.000 0.895 456 L CB 0.351 42.397 42.059 -0.022 0.000 1.147 456 L HN 0.445 nan 8.230 nan 0.000 0.483 457 L N 2.941 124.205 121.223 0.069 0.000 2.360 457 L HA 0.264 4.601 4.340 -0.005 0.000 0.271 457 L C 0.496 177.425 176.870 0.099 0.000 1.057 457 L CA 0.213 55.097 54.840 0.073 0.000 0.803 457 L CB 1.617 43.722 42.059 0.077 0.000 1.207 457 L HN 0.424 nan 8.230 nan 0.000 0.445 458 S N 0.845 116.577 115.700 0.052 0.000 2.921 458 S HA 0.507 4.974 4.470 -0.005 0.000 0.244 458 S C -0.325 174.285 174.600 0.017 0.000 1.291 458 S CA -0.021 58.209 58.200 0.049 0.000 1.010 458 S CB -0.321 62.892 63.200 0.022 0.000 1.255 458 S HN 0.570 nan 8.310 nan 0.000 0.492 459 S N 3.254 118.952 115.700 -0.005 0.000 2.949 459 S HA 0.116 4.584 4.470 -0.005 0.000 0.136 459 S C -2.544 171.991 174.600 -0.107 0.000 0.855 459 S CA -0.844 57.331 58.200 -0.041 0.000 0.869 459 S CB 0.404 63.598 63.200 -0.010 0.000 1.577 459 S HN 0.509 nan 8.310 nan 0.000 0.602 460 P HA 0.537 nan 4.420 nan 0.000 0.275 460 P C -0.437 176.692 177.300 -0.285 0.000 1.266 460 P CA -0.625 62.231 63.100 -0.406 0.000 0.793 460 P CB 0.426 31.541 31.700 -0.975 0.000 1.074 461 I N -2.741 117.653 120.570 -0.294 0.000 2.404 461 I HA 0.644 4.811 4.170 -0.005 0.000 0.293 461 I C -0.197 175.802 176.117 -0.196 0.000 0.992 461 I CA -0.628 60.556 61.300 -0.192 0.000 1.149 461 I CB 1.910 39.820 38.000 -0.149 0.000 1.315 461 I HN 0.159 nan 8.210 nan 0.000 0.446 462 S N 6.959 122.584 115.700 -0.125 0.000 2.571 462 S HA 0.833 5.300 4.470 -0.005 0.000 0.284 462 S C -0.747 173.834 174.600 -0.032 0.000 1.128 462 S CA -0.613 57.534 58.200 -0.088 0.000 0.970 462 S CB 1.232 64.378 63.200 -0.089 0.000 1.039 462 S HN 0.756 nan 8.310 nan 0.000 0.485 463 I N 1.300 121.872 120.570 0.003 0.000 2.934 463 I HA 0.727 4.894 4.170 -0.005 0.000 0.306 463 I C -0.953 175.216 176.117 0.087 0.000 1.110 463 I CA -1.079 60.246 61.300 0.042 0.000 1.019 463 I CB 2.116 40.150 38.000 0.057 0.000 1.227 463 I HN 0.425 nan 8.210 nan 0.000 0.434 464 N N 2.338 121.098 118.700 0.100 0.000 2.421 464 N HA 0.570 5.307 4.740 -0.005 0.000 0.285 464 N C -1.663 173.974 175.510 0.212 0.000 1.027 464 N CA -0.157 52.968 53.050 0.124 0.000 0.918 464 N CB 1.059 39.579 38.487 0.056 0.000 1.152 464 N HN 0.617 nan 8.380 nan 0.000 0.485 465 Y N 0.704 121.052 120.300 0.080 0.000 2.638 465 Y HA 0.634 5.182 4.550 -0.005 0.000 0.339 465 Y C -1.108 174.850 175.900 0.096 0.000 1.084 465 Y CA -0.962 57.188 58.100 0.082 0.000 1.068 465 Y CB 1.438 39.953 38.460 0.093 0.000 1.294 465 Y HN 0.456 nan 8.280 nan 0.000 0.480 466 R N 0.336 120.728 120.500 -0.180 0.000 2.533 466 R HA 0.614 4.951 4.340 -0.005 0.000 0.288 466 R C -1.038 175.248 176.300 -0.024 0.000 1.039 466 R CA -0.730 55.307 56.100 -0.105 0.000 0.909 466 R CB 0.921 31.103 30.300 -0.198 0.000 1.195 466 R HN 0.635 nan 8.270 nan 0.000 0.438 467 T N 0.000 114.616 114.554 0.104 0.000 3.816 467 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 467 T CA 0.000 62.176 62.100 0.127 0.000 1.349 467 T CB 0.000 69.001 68.868 0.222 0.000 0.612 467 T HN 0.000 nan 8.240 nan 0.000 0.658