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 3khj_1_E DATA FIRST_RESID 2 DATA SEQUENCE GTKNIGKGLT FEDILLVPNY SEVLPREVSL ETKLTKNVSL KIPLISSAMD DATA SEQUENCE TVTEHLMAVG MARLGGIGII HKNMDMESQV NEVLKVKNSG GXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXLRVGAAI GVNEIERAKL DATA SEQUENCE LVEAGVDVIV LDSAHGHSLN IIRTLKEIKS KMNIDVIVGN VVTEEATKEL DATA SEQUENCE IENGADGIKV GIGPXXXCTT RIVAGVGVPQ ITAIEKCSSV ASKFGIPIIA DATA SEQUENCE DGGIRYSGDI GKALAVGASS VMIGSILAGT EESPGEKELI GDTVYKYXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXRVKYKGEM EGVVYQLVGG DATA SEQUENCE LRSCMGYLGS ASIEELWKKS SYVEITTS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.900 174.900 0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 3 T N 0.267 114.821 114.554 0.000 0.000 3.040 3 T HA 0.180 4.530 4.350 -0.000 0.000 0.250 3 T C 1.548 176.249 174.700 0.001 0.000 1.058 3 T CA 0.877 62.977 62.100 0.000 0.000 0.988 3 T CB -0.174 68.695 68.868 0.000 0.000 0.993 3 T HN 0.406 nan 8.240 nan 0.000 0.519 4 K N 1.004 121.405 120.400 0.000 0.000 2.358 4 K HA 0.212 4.532 4.320 -0.000 0.000 0.200 4 K C 0.328 176.929 176.600 0.000 0.000 1.030 4 K CA -0.223 56.064 56.287 0.001 0.000 1.097 4 K CB 0.260 32.760 32.500 0.000 0.000 0.862 4 K HN 0.159 nan 8.250 nan 0.000 0.534 5 N N 2.353 121.053 118.700 0.000 0.000 2.405 5 N HA 0.031 4.771 4.740 -0.000 0.000 0.260 5 N C 0.837 176.347 175.510 -0.000 0.000 1.152 5 N CA -0.203 52.846 53.050 -0.000 0.000 0.948 5 N CB 0.388 38.874 38.487 -0.000 0.000 1.111 5 N HN 0.194 nan 8.380 nan 0.000 0.485 6 I N 0.674 121.244 120.570 -0.000 0.000 3.793 6 I HA 0.520 4.690 4.170 -0.000 0.000 0.315 6 I C 0.839 176.956 176.117 -0.001 0.000 1.275 6 I CA -0.234 61.065 61.300 -0.000 0.000 1.214 6 I CB -0.298 37.703 38.000 0.000 0.000 1.018 6 I HN 0.507 nan 8.210 nan 0.000 0.439 7 G N 1.426 110.225 108.800 -0.001 0.000 2.369 7 G HA2 0.034 3.994 3.960 -0.000 0.000 0.295 7 G HA3 0.034 3.994 3.960 -0.000 0.000 0.295 7 G C -1.676 173.223 174.900 -0.002 0.000 1.298 7 G CA -0.931 44.169 45.100 -0.000 0.000 0.940 7 G HN 0.204 nan 8.290 nan 0.000 0.536 8 K N 0.414 120.814 120.400 0.001 0.000 2.281 8 K HA 0.572 4.891 4.320 -0.000 0.000 0.272 8 K C 0.736 177.332 176.600 -0.006 0.000 1.048 8 K CA 0.011 56.297 56.287 -0.001 0.000 0.898 8 K CB 0.680 33.182 32.500 0.004 0.000 1.128 8 K HN 0.945 nan 8.250 nan 0.000 0.460 9 G N 4.129 112.918 108.800 -0.017 0.000 2.432 9 G HA2 0.332 4.292 3.960 -0.000 0.000 0.257 9 G HA3 0.332 4.292 3.960 -0.000 0.000 0.257 9 G C -0.565 174.307 174.900 -0.047 0.000 1.238 9 G CA -0.540 44.539 45.100 -0.035 0.000 0.838 9 G HN 0.546 nan 8.290 nan 0.000 0.547 10 L N 1.184 122.362 121.223 -0.076 0.000 2.341 10 L HA 0.470 4.810 4.340 -0.000 0.000 0.278 10 L C 0.628 177.387 176.870 -0.185 0.000 1.005 10 L CA -0.744 54.034 54.840 -0.103 0.000 0.818 10 L CB 2.252 44.255 42.059 -0.094 0.000 1.259 10 L HN 0.591 nan 8.230 nan 0.000 0.418 11 T N 0.200 114.649 114.554 -0.175 0.000 2.893 11 T HA 0.405 4.755 4.350 -0.000 0.000 0.279 11 T C 1.092 175.642 174.700 -0.251 0.000 0.991 11 T CA -0.168 61.770 62.100 -0.270 0.000 0.950 11 T CB 0.613 69.398 68.868 -0.138 0.000 1.223 11 T HN 0.342 nan 8.240 nan 0.000 0.585 12 F N 0.317 120.244 119.950 -0.038 0.000 2.171 12 F HA 0.001 4.528 4.527 0.000 0.000 0.300 12 F C 2.625 178.416 175.800 -0.015 0.000 1.090 12 F CA 0.766 58.747 58.000 -0.032 0.000 1.293 12 F CB 0.027 39.026 39.000 -0.001 0.000 1.013 12 F HN 0.477 nan 8.300 nan 0.000 0.486 13 E N 0.022 120.326 120.200 0.174 0.000 2.427 13 E HA -0.114 4.236 4.350 -0.000 0.000 0.196 13 E C 1.247 177.880 176.600 0.055 0.000 1.028 13 E CA 0.577 57.046 56.400 0.114 0.000 0.864 13 E CB -0.306 29.460 29.700 0.110 0.000 0.813 13 E HN 0.449 nan 8.360 nan 0.000 0.514 14 D N 0.586 120.999 120.400 0.022 0.000 2.234 14 D HA 0.020 4.660 4.640 -0.000 0.000 0.205 14 D C 1.271 177.579 176.300 0.014 0.000 0.962 14 D CA 0.436 54.439 54.000 0.005 0.000 0.855 14 D CB 0.404 41.190 40.800 -0.023 0.000 0.951 14 D HN 0.313 nan 8.370 nan 0.000 0.500 15 I N -2.694 117.875 120.570 -0.001 0.000 2.957 15 I HA 0.526 4.696 4.170 -0.000 0.000 0.310 15 I C -1.093 175.048 176.117 0.039 0.000 1.063 15 I CA -1.045 60.263 61.300 0.014 0.000 1.033 15 I CB 2.334 40.245 38.000 -0.148 0.000 1.230 15 I HN -0.351 nan 8.210 nan 0.000 0.447 16 L N 3.555 124.826 121.223 0.079 0.000 2.455 16 L HA 0.506 4.845 4.340 -0.000 0.000 0.264 16 L C -0.894 176.038 176.870 0.103 0.000 0.968 16 L CA -0.700 54.175 54.840 0.059 0.000 0.827 16 L CB 2.356 44.431 42.059 0.025 0.000 1.317 16 L HN 0.580 nan 8.230 nan 0.000 0.407 17 L N 2.998 124.266 121.223 0.076 0.000 2.416 17 L HA 0.293 4.633 4.340 -0.000 0.000 0.272 17 L C -0.278 176.630 176.870 0.062 0.000 1.161 17 L CA -0.456 54.446 54.840 0.104 0.000 0.845 17 L CB 1.192 43.301 42.059 0.084 0.000 1.119 17 L HN 0.255 nan 8.230 nan 0.000 0.464 18 V N 4.292 124.256 119.914 0.084 0.000 2.432 18 V HA 0.257 4.377 4.120 -0.000 0.000 0.275 18 V C -1.974 174.163 176.094 0.071 0.000 1.043 18 V CA -1.679 60.656 62.300 0.059 0.000 0.925 18 V CB 1.119 32.972 31.823 0.051 0.000 0.985 18 V HN 0.627 nan 8.190 nan 0.000 0.466 19 P HA 0.227 nan 4.420 nan 0.000 0.271 19 P C -0.647 176.718 177.300 0.108 0.000 1.216 19 P CA -0.110 63.063 63.100 0.123 0.000 0.776 19 P CB 0.561 32.358 31.700 0.162 0.000 0.881 20 N N 0.673 119.440 118.700 0.111 0.000 2.592 20 N HA 0.207 4.947 4.740 -0.000 0.000 0.292 20 N C -0.800 174.785 175.510 0.126 0.000 1.260 20 N CA -0.649 52.469 53.050 0.113 0.000 0.910 20 N CB 0.248 38.796 38.487 0.102 0.000 1.257 20 N HN 0.411 nan 8.380 nan 0.000 0.569 21 Y N 0.334 120.652 120.300 0.031 0.000 2.620 21 Y HA 0.101 4.650 4.550 -0.000 0.000 0.330 21 Y C 0.268 176.176 175.900 0.013 0.000 1.186 21 Y CA 0.625 58.736 58.100 0.019 0.000 1.467 21 Y CB 0.423 38.891 38.460 0.013 0.000 1.262 21 Y HN 0.273 nan 8.280 nan 0.000 0.550 22 S N 4.264 119.550 115.700 -0.689 0.000 2.513 22 S HA 0.377 4.847 4.470 -0.000 0.000 0.299 22 S C -0.081 174.109 174.600 -0.682 0.000 1.087 22 S CA -0.594 57.286 58.200 -0.533 0.000 1.012 22 S CB 1.433 64.468 63.200 -0.275 0.000 1.044 22 S HN 0.919 nan 8.310 nan 0.000 0.485 23 E N 1.599 121.555 120.200 -0.408 0.000 2.500 23 E HA 0.198 4.547 4.350 -0.000 0.000 0.217 23 E C -0.669 175.838 176.600 -0.155 0.000 0.848 23 E CA 0.130 56.374 56.400 -0.259 0.000 1.217 23 E CB 1.027 30.632 29.700 -0.157 0.000 1.217 23 E HN 0.433 nan 8.360 nan 0.000 0.573 24 V N 3.623 123.452 119.914 -0.142 0.000 2.406 24 V HA 0.121 4.241 4.120 -0.000 0.000 0.272 24 V C 0.024 176.052 176.094 -0.109 0.000 1.043 24 V CA -0.522 61.717 62.300 -0.101 0.000 0.915 24 V CB 0.932 32.708 31.823 -0.079 0.000 0.988 24 V HN 0.158 nan 8.190 nan 0.000 0.466 25 L N 7.587 128.754 121.223 -0.094 0.000 2.436 25 L HA 0.297 4.637 4.340 -0.000 0.000 0.265 25 L C -1.045 175.777 176.870 -0.080 0.000 1.168 25 L CA -1.803 52.980 54.840 -0.095 0.000 0.815 25 L CB 0.615 42.626 42.059 -0.080 0.000 1.109 25 L HN 0.363 nan 8.230 nan 0.000 0.462 26 P HA -0.183 nan 4.420 nan 0.000 0.217 26 P C 1.266 178.538 177.300 -0.046 0.000 1.151 26 P CA 1.541 64.604 63.100 -0.061 0.000 0.849 26 P CB 0.093 31.757 31.700 -0.060 0.000 0.787 27 R N 0.027 120.500 120.500 -0.046 0.000 2.280 27 R HA 0.021 4.361 4.340 -0.000 0.000 0.207 27 R C 1.069 177.347 176.300 -0.036 0.000 1.043 27 R CA 1.086 57.164 56.100 -0.037 0.000 1.006 27 R CB -0.718 29.562 30.300 -0.034 0.000 0.885 27 R HN 0.208 nan 8.270 nan 0.000 0.467 28 E N 1.084 121.259 120.200 -0.042 0.000 2.496 28 E HA 0.149 4.499 4.350 -0.000 0.000 0.200 28 E C -0.889 175.686 176.600 -0.042 0.000 1.016 28 E CA -0.318 56.058 56.400 -0.040 0.000 0.962 28 E CB 1.303 30.978 29.700 -0.042 0.000 1.071 28 E HN 0.021 nan 8.360 nan 0.000 0.457 29 V N 1.453 121.342 119.914 -0.042 0.000 2.407 29 V HA 0.105 4.225 4.120 -0.000 0.000 0.278 29 V C 0.295 176.364 176.094 -0.043 0.000 1.037 29 V CA -0.548 61.726 62.300 -0.044 0.000 0.900 29 V CB 1.559 33.356 31.823 -0.043 0.000 0.983 29 V HN 0.074 nan 8.190 nan 0.000 0.459 30 S N 4.859 120.530 115.700 -0.048 0.000 2.481 30 S HA 0.369 4.839 4.470 -0.000 0.000 0.276 30 S C 0.617 175.181 174.600 -0.060 0.000 1.247 30 S CA -0.521 57.649 58.200 -0.050 0.000 1.053 30 S CB 0.155 63.324 63.200 -0.053 0.000 0.925 30 S HN 0.631 nan 8.310 nan 0.000 0.491 31 L N 3.881 125.074 121.223 -0.051 0.000 2.700 31 L HA 0.291 4.631 4.340 -0.000 0.000 0.234 31 L C 0.871 177.708 176.870 -0.055 0.000 1.156 31 L CA 0.024 54.833 54.840 -0.053 0.000 0.946 31 L CB -0.051 41.986 42.059 -0.036 0.000 1.216 31 L HN 0.640 nan 8.230 nan 0.000 0.493 32 E N 0.913 121.079 120.200 -0.057 0.000 2.414 32 E HA 0.107 4.457 4.350 -0.000 0.000 0.263 32 E C -0.025 176.534 176.600 -0.068 0.000 1.000 32 E CA 0.457 56.827 56.400 -0.050 0.000 0.914 32 E CB 1.165 30.839 29.700 -0.043 0.000 0.948 32 E HN -0.050 nan 8.360 nan 0.000 0.444 33 T N 2.119 116.647 114.554 -0.042 0.000 2.841 33 T HA 0.305 4.655 4.350 -0.000 0.000 0.296 33 T C -1.376 173.328 174.700 0.007 0.000 1.166 33 T CA -0.881 61.198 62.100 -0.035 0.000 1.007 33 T CB 1.075 69.932 68.868 -0.019 0.000 1.253 33 T HN 0.245 nan 8.240 nan 0.000 0.511 34 K N 2.470 122.896 120.400 0.042 0.000 2.211 34 K HA 0.379 4.699 4.320 -0.000 0.000 0.275 34 K C 0.569 177.212 176.600 0.072 0.000 1.024 34 K CA -0.554 55.770 56.287 0.062 0.000 0.887 34 K CB 1.737 34.290 32.500 0.088 0.000 1.084 34 K HN 0.330 nan 8.250 nan 0.000 0.463 35 L N 2.725 123.980 121.223 0.052 0.000 2.034 35 L HA -0.051 4.289 4.340 -0.000 0.000 0.203 35 L C 0.982 177.883 176.870 0.051 0.000 1.074 35 L CA 1.857 56.726 54.840 0.049 0.000 0.748 35 L CB -0.069 42.010 42.059 0.034 0.000 0.905 35 L HN 0.867 nan 8.230 nan 0.000 0.439 36 T N -3.668 110.912 114.554 0.044 0.000 2.768 36 T HA 0.234 4.583 4.350 -0.000 0.000 0.268 36 T C 0.839 175.568 174.700 0.048 0.000 0.969 36 T CA -0.140 61.985 62.100 0.041 0.000 1.008 36 T CB 0.708 69.592 68.868 0.028 0.000 1.371 36 T HN 0.293 nan 8.240 nan 0.000 0.587 37 K N 0.325 120.752 120.400 0.044 0.000 2.288 37 K HA 0.044 4.364 4.320 -0.000 0.000 0.201 37 K C 0.911 177.535 176.600 0.040 0.000 1.048 37 K CA 0.921 57.237 56.287 0.048 0.000 0.956 37 K CB -0.184 32.344 32.500 0.046 0.000 0.746 37 K HN 0.362 nan 8.250 nan 0.000 0.461 38 N N 0.573 119.292 118.700 0.032 0.000 2.239 38 N HA 0.083 4.823 4.740 -0.000 0.000 0.208 38 N C -0.520 175.004 175.510 0.023 0.000 1.200 38 N CA 0.060 53.125 53.050 0.025 0.000 0.895 38 N CB 1.248 39.747 38.487 0.020 0.000 1.085 38 N HN -0.076 nan 8.380 nan 0.000 0.500 39 V N 1.964 121.892 119.914 0.024 0.000 2.435 39 V HA 0.507 4.627 4.120 -0.000 0.000 0.290 39 V C 0.058 176.167 176.094 0.025 0.000 1.030 39 V CA -0.689 61.623 62.300 0.021 0.000 0.881 39 V CB 1.543 33.378 31.823 0.019 0.000 0.983 39 V HN 0.195 nan 8.190 nan 0.000 0.445 40 S N 5.134 120.846 115.700 0.020 0.000 2.570 40 S HA 0.883 5.353 4.470 -0.000 0.000 0.286 40 S C -1.088 173.519 174.600 0.011 0.000 1.099 40 S CA -0.849 57.362 58.200 0.018 0.000 0.913 40 S CB 1.855 65.064 63.200 0.015 0.000 1.085 40 S HN 0.453 nan 8.310 nan 0.000 0.480 41 L N 1.995 123.224 121.223 0.009 0.000 2.333 41 L HA 0.588 4.927 4.340 -0.000 0.000 0.269 41 L C 1.087 177.954 176.870 -0.005 0.000 1.010 41 L CA -1.056 53.787 54.840 0.004 0.000 0.818 41 L CB 1.519 43.582 42.059 0.008 0.000 1.306 41 L HN 0.652 nan 8.230 nan 0.000 0.430 42 K N 1.488 121.884 120.400 -0.006 0.000 2.116 42 K HA 0.135 4.455 4.320 -0.000 0.000 0.203 42 K C 0.304 176.895 176.600 -0.015 0.000 1.052 42 K CA 1.097 57.376 56.287 -0.012 0.000 0.952 42 K CB 0.114 32.608 32.500 -0.010 0.000 0.729 42 K HN 0.595 nan 8.250 nan 0.000 0.446 43 I N -1.603 118.960 120.570 -0.011 0.000 2.569 43 I HA 0.323 4.493 4.170 -0.000 0.000 0.296 43 I C -2.442 173.672 176.117 -0.006 0.000 1.028 43 I CA -2.572 58.721 61.300 -0.012 0.000 1.082 43 I CB 2.561 40.554 38.000 -0.012 0.000 1.264 43 I HN -0.252 nan 8.210 nan 0.000 0.429 44 P HA 0.234 nan 4.420 nan 0.000 0.254 44 P C -0.577 176.730 177.300 0.011 0.000 1.631 44 P CA 0.213 63.318 63.100 0.009 0.000 0.861 44 P CB -0.088 31.619 31.700 0.011 0.000 1.663 45 L N 0.572 121.797 121.223 0.003 0.000 2.317 45 L HA 0.530 4.870 4.340 -0.000 0.000 0.281 45 L C 0.287 177.159 176.870 0.003 0.000 1.024 45 L CA -0.949 53.891 54.840 -0.001 0.000 0.810 45 L CB 1.784 43.837 42.059 -0.010 0.000 1.240 45 L HN -0.144 nan 8.230 nan 0.000 0.427 46 I N 1.585 122.157 120.570 0.004 0.000 2.533 46 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 46 I C -0.061 176.057 176.117 0.002 0.000 1.056 46 I CA -0.463 60.841 61.300 0.007 0.000 1.057 46 I CB 2.319 40.328 38.000 0.015 0.000 1.240 46 I HN 0.547 nan 8.210 nan 0.000 0.423 47 S N 3.515 119.216 115.700 0.002 0.000 2.523 47 S HA 0.424 4.894 4.470 -0.000 0.000 0.275 47 S C 0.138 174.743 174.600 0.008 0.000 1.281 47 S CA -0.733 57.467 58.200 -0.001 0.000 1.050 47 S CB 1.091 64.290 63.200 -0.002 0.000 0.937 47 S HN 0.540 nan 8.310 nan 0.000 0.492 48 S N 1.745 117.447 115.700 0.004 0.000 2.580 48 S HA 0.363 4.833 4.470 -0.000 0.000 0.266 48 S C 0.799 175.415 174.600 0.027 0.000 1.354 48 S CA -0.111 58.095 58.200 0.011 0.000 1.008 48 S CB 0.242 63.441 63.200 -0.001 0.000 0.898 48 S HN 1.101 nan 8.310 nan 0.000 0.555 49 A N 2.646 125.488 122.820 0.035 0.000 3.091 49 A HA 0.474 4.794 4.320 -0.000 0.000 0.264 49 A C -0.073 177.552 177.584 0.069 0.000 1.673 49 A CA -0.219 51.858 52.037 0.067 0.000 1.362 49 A CB -0.808 18.228 19.000 0.059 0.000 1.137 49 A HN 0.701 nan 8.150 nan 0.000 0.617 50 M N 0.184 119.803 119.600 0.032 0.000 2.464 50 M HA 0.254 4.734 4.480 -0.000 0.000 0.308 50 M C 0.331 176.510 176.300 -0.202 0.000 1.127 50 M CA -0.702 54.565 55.300 -0.056 0.000 0.913 50 M CB 2.184 34.745 32.600 -0.064 0.000 1.689 50 M HN 0.514 nan 8.290 nan 0.000 0.445 51 D N -0.974 119.150 120.400 -0.459 0.000 2.310 51 D HA -0.143 4.497 4.640 -0.000 0.000 0.212 51 D C 1.318 177.377 176.300 -0.402 0.000 0.965 51 D CA 1.500 54.987 54.000 -0.854 0.000 0.879 51 D CB -0.375 39.941 40.800 -0.807 0.000 0.921 51 D HN 0.740 nan 8.370 nan 0.000 0.510 52 T N -2.605 111.796 114.554 -0.257 0.000 3.081 52 T HA 0.122 4.471 4.350 -0.000 0.000 0.250 52 T C 1.651 176.296 174.700 -0.093 0.000 1.100 52 T CA 0.496 62.493 62.100 -0.172 0.000 1.038 52 T CB 0.034 68.810 68.868 -0.152 0.000 0.962 52 T HN 0.245 nan 8.240 nan 0.000 0.516 53 V N -2.136 117.730 119.914 -0.079 0.000 2.948 53 V HA 0.423 4.543 4.120 -0.000 0.000 0.234 53 V C 0.484 176.572 176.094 -0.009 0.000 1.205 53 V CA 0.106 62.384 62.300 -0.037 0.000 1.234 53 V CB 0.057 31.861 31.823 -0.033 0.000 1.020 53 V HN 0.289 nan 8.190 nan 0.000 0.491 54 T N 2.059 116.627 114.554 0.024 0.000 2.833 54 T HA 0.658 5.008 4.350 -0.000 0.000 0.297 54 T C -0.528 174.259 174.700 0.145 0.000 1.015 54 T CA -0.260 61.877 62.100 0.062 0.000 0.963 54 T CB 2.117 71.019 68.868 0.056 0.000 0.955 54 T HN 0.573 nan 8.240 nan 0.000 0.449 55 E N 0.949 121.207 120.200 0.096 0.000 2.646 55 E HA 0.259 4.609 4.350 -0.000 0.000 0.181 55 E C 1.123 177.766 176.600 0.073 0.000 0.715 55 E CA -0.845 55.631 56.400 0.127 0.000 1.031 55 E CB 0.566 30.365 29.700 0.166 0.000 1.878 55 E HN 0.746 nan 8.360 nan 0.000 0.370 56 H N 0.487 119.581 119.070 0.039 0.000 2.428 56 H HA -0.019 4.537 4.556 -0.000 0.000 0.296 56 H C 1.906 177.250 175.328 0.026 0.000 1.062 56 H CA 0.932 56.995 56.048 0.025 0.000 1.350 56 H CB 0.007 29.779 29.762 0.018 0.000 1.403 56 H HN 0.216 nan 8.280 nan 0.000 0.533 57 L N 0.418 121.285 121.223 -0.593 0.000 2.156 57 L HA -0.036 4.304 4.340 -0.000 0.000 0.208 57 L C 2.677 179.463 176.870 -0.141 0.000 1.095 57 L CA 1.242 55.858 54.840 -0.374 0.000 0.770 57 L CB -0.457 41.370 42.059 -0.387 0.000 0.914 57 L HN 0.261 nan 8.230 nan 0.000 0.439 58 M N -1.008 118.533 119.600 -0.098 0.000 2.193 58 M HA 0.054 4.534 4.480 -0.000 0.000 0.265 58 M C 2.144 178.432 176.300 -0.020 0.000 1.071 58 M CA 1.872 57.147 55.300 -0.043 0.000 1.140 58 M CB -0.497 32.089 32.600 -0.024 0.000 1.369 58 M HN 0.146 nan 8.290 nan 0.000 0.423 59 A N -0.730 122.087 122.820 -0.005 0.000 1.969 59 A HA -0.052 4.268 4.320 -0.000 0.000 0.218 59 A C 2.147 179.739 177.584 0.012 0.000 1.169 59 A CA 1.794 53.839 52.037 0.013 0.000 0.635 59 A CB -1.184 17.835 19.000 0.032 0.000 0.810 59 A HN 0.382 nan 8.150 nan 0.000 0.445 60 V N -0.221 119.699 119.914 0.011 0.000 2.358 60 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 60 V C 2.800 178.895 176.094 0.003 0.000 1.047 60 V CA 1.915 64.224 62.300 0.014 0.000 1.035 60 V CB -1.269 30.567 31.823 0.023 0.000 0.658 60 V HN 0.602 nan 8.190 nan 0.000 0.452 61 G N -0.727 108.068 108.800 -0.008 0.000 2.422 61 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 61 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 61 G C 1.537 176.432 174.900 -0.008 0.000 1.146 61 G CA 0.858 45.951 45.100 -0.010 0.000 0.769 61 G HN 0.301 nan 8.290 nan 0.000 0.547 62 M N 1.098 120.694 119.600 -0.006 0.000 2.132 62 M HA 0.089 4.569 4.480 -0.000 0.000 0.263 62 M C 2.989 179.289 176.300 -0.001 0.000 1.065 62 M CA 1.259 56.556 55.300 -0.005 0.000 1.122 62 M CB -1.126 31.473 32.600 -0.002 0.000 1.365 62 M HN 0.317 nan 8.290 nan 0.000 0.411 63 A N 0.427 123.249 122.820 0.003 0.000 1.969 63 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 63 A C 2.455 180.041 177.584 0.003 0.000 1.169 63 A CA 2.170 54.209 52.037 0.005 0.000 0.635 63 A CB -0.887 18.119 19.000 0.009 0.000 0.810 63 A HN 0.515 nan 8.150 nan 0.000 0.445 64 R N -0.268 120.233 120.500 0.002 0.000 2.235 64 R HA 0.337 4.677 4.340 -0.000 0.000 0.213 64 R C 1.781 178.079 176.300 -0.003 0.000 1.059 64 R CA 1.366 57.466 56.100 0.000 0.000 0.997 64 R CB -1.159 29.142 30.300 0.001 0.000 0.884 64 R HN 0.571 nan 8.270 nan 0.000 0.462 65 L N -2.079 119.141 121.223 -0.005 0.000 2.513 65 L HA 0.362 4.701 4.340 -0.000 0.000 0.222 65 L C 1.918 178.784 176.870 -0.007 0.000 1.096 65 L CA 0.849 55.685 54.840 -0.007 0.000 0.857 65 L CB 0.774 42.827 42.059 -0.010 0.000 1.026 65 L HN 0.564 nan 8.230 nan 0.000 0.469 66 G N -1.089 107.708 108.800 -0.005 0.000 3.006 66 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.195 66 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.195 66 G C 0.574 175.473 174.900 -0.002 0.000 1.034 66 G CA -0.285 44.812 45.100 -0.005 0.000 0.807 66 G HN 0.392 nan 8.290 nan 0.000 0.469 67 G N 0.103 108.902 108.800 -0.002 0.000 2.574 67 G HA2 0.770 4.730 3.960 -0.000 0.000 0.248 67 G HA3 0.770 4.730 3.960 -0.000 0.000 0.248 67 G C -0.093 174.809 174.900 0.004 0.000 1.422 67 G CA 0.129 45.230 45.100 0.002 0.000 1.051 67 G HN 1.288 nan 8.290 nan 0.000 0.560 68 I N -3.610 116.964 120.570 0.007 0.000 3.174 68 I HA 0.814 4.984 4.170 -0.000 0.000 0.313 68 I C 0.043 176.166 176.117 0.010 0.000 1.155 68 I CA -1.272 60.034 61.300 0.010 0.000 0.977 68 I CB 1.825 39.832 38.000 0.012 0.000 1.248 68 I HN 0.710 nan 8.210 nan 0.000 0.453 69 G N 2.516 111.324 108.800 0.014 0.000 2.452 69 G HA2 0.727 4.686 3.960 -0.000 0.000 0.324 69 G HA3 0.727 4.686 3.960 -0.000 0.000 0.324 69 G C -1.030 173.884 174.900 0.022 0.000 1.214 69 G CA -0.592 44.518 45.100 0.017 0.000 0.947 69 G HN 0.469 nan 8.290 nan 0.000 0.478 70 I N 2.521 123.107 120.570 0.026 0.000 2.354 70 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 70 I C -0.214 175.929 176.117 0.043 0.000 1.007 70 I CA -0.990 60.327 61.300 0.028 0.000 1.167 70 I CB 1.108 39.124 38.000 0.027 0.000 1.320 70 I HN 0.216 nan 8.210 nan 0.000 0.458 71 I N 6.694 127.281 120.570 0.028 0.000 2.556 71 I HA 0.017 4.187 4.170 -0.000 0.000 0.284 71 I C 0.976 177.088 176.117 -0.009 0.000 1.114 71 I CA 0.164 61.472 61.300 0.013 0.000 1.418 71 I CB 0.188 38.165 38.000 -0.038 0.000 1.394 71 I HN 0.580 nan 8.210 nan 0.000 0.552 72 H N 5.035 124.112 119.070 0.011 0.000 2.730 72 H HA 0.202 4.758 4.556 -0.000 0.000 0.376 72 H C 0.445 175.777 175.328 0.007 0.000 1.299 72 H CA -0.522 55.529 56.048 0.005 0.000 1.447 72 H CB 0.369 30.130 29.762 -0.002 0.000 1.493 72 H HN 0.590 nan 8.280 nan 0.000 0.619 73 K N 0.386 120.829 120.400 0.071 0.000 2.397 73 K HA 0.139 4.459 4.320 -0.000 0.000 0.202 73 K C -0.329 176.315 176.600 0.073 0.000 1.022 73 K CA -0.197 56.098 56.287 0.014 0.000 1.141 73 K CB 0.044 32.558 32.500 0.023 0.000 0.857 73 K HN 0.378 nan 8.250 nan 0.000 0.514 74 N N 2.270 121.124 118.700 0.256 0.000 2.802 74 N HA 0.172 4.912 4.740 -0.000 0.000 0.288 74 N C -0.773 174.850 175.510 0.189 0.000 1.268 74 N CA -0.042 53.149 53.050 0.236 0.000 1.035 74 N CB 0.099 38.721 38.487 0.225 0.000 1.353 74 N HN 0.460 nan 8.380 nan 0.000 0.522 75 M N -4.929 114.709 119.600 0.065 0.000 3.008 75 M HA 0.502 4.982 4.480 -0.000 0.000 0.271 75 M C -0.722 175.580 176.300 0.003 0.000 1.265 75 M CA -1.163 54.157 55.300 0.034 0.000 0.817 75 M CB 0.373 32.974 32.600 0.002 0.000 1.638 75 M HN -0.101 nan 8.290 nan 0.000 0.479 76 D N 0.781 121.183 120.400 0.003 0.000 2.382 76 D HA 0.378 5.018 4.640 -0.000 0.000 0.240 76 D C 0.776 177.066 176.300 -0.017 0.000 1.146 76 D CA -0.098 53.900 54.000 -0.003 0.000 0.897 76 D CB 0.492 41.293 40.800 0.001 0.000 1.197 76 D HN 0.725 nan 8.370 nan 0.000 0.432 77 M N 0.768 120.360 119.600 -0.014 0.000 2.080 77 M HA -0.072 4.408 4.480 -0.000 0.000 0.260 77 M C 2.859 179.146 176.300 -0.021 0.000 1.068 77 M CA 2.527 57.816 55.300 -0.018 0.000 1.109 77 M CB -0.525 32.068 32.600 -0.012 0.000 1.342 77 M HN 0.780 nan 8.290 nan 0.000 0.405 78 E N -0.080 120.110 120.200 -0.017 0.000 2.150 78 E HA -0.113 4.236 4.350 -0.000 0.000 0.193 78 E C 1.907 178.493 176.600 -0.023 0.000 0.985 78 E CA 1.679 58.069 56.400 -0.018 0.000 0.814 78 E CB -0.832 28.860 29.700 -0.013 0.000 0.752 78 E HN 0.573 nan 8.360 nan 0.000 0.466 79 S N -0.031 115.655 115.700 -0.023 0.000 2.368 79 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 79 S C 2.228 176.801 174.600 -0.045 0.000 1.029 79 S CA 1.126 59.309 58.200 -0.028 0.000 0.988 79 S CB -0.142 63.049 63.200 -0.015 0.000 0.838 79 S HN 0.652 nan 8.310 nan 0.000 0.462 80 Q N 0.687 120.452 119.800 -0.057 0.000 2.119 80 Q HA -0.084 4.256 4.340 -0.000 0.000 0.201 80 Q C 1.980 177.949 176.000 -0.052 0.000 0.972 80 Q CA 1.182 56.939 55.803 -0.077 0.000 0.847 80 Q CB -0.064 28.623 28.738 -0.086 0.000 0.903 80 Q HN 0.368 nan 8.270 nan 0.000 0.433 81 V N 1.162 121.052 119.914 -0.039 0.000 2.427 81 V HA -0.242 3.878 4.120 -0.000 0.000 0.248 81 V C 2.404 178.478 176.094 -0.034 0.000 1.051 81 V CA 1.953 64.235 62.300 -0.030 0.000 1.048 81 V CB -1.533 30.276 31.823 -0.024 0.000 0.666 81 V HN 0.606 nan 8.190 nan 0.000 0.456 82 N N -0.274 118.401 118.700 -0.041 0.000 2.309 82 N HA -0.196 4.544 4.740 -0.000 0.000 0.182 82 N C 1.811 177.276 175.510 -0.075 0.000 1.018 82 N CA 1.391 54.409 53.050 -0.054 0.000 0.876 82 N CB -0.321 38.133 38.487 -0.054 0.000 0.972 82 N HN 0.585 nan 8.380 nan 0.000 0.434 83 E N -0.169 119.996 120.200 -0.057 0.000 2.076 83 E HA -0.041 4.309 4.350 -0.000 0.000 0.190 83 E C 2.140 178.740 176.600 0.000 0.000 0.979 83 E CA 0.808 57.187 56.400 -0.034 0.000 0.807 83 E CB -0.577 29.122 29.700 -0.000 0.000 0.761 83 E HN 0.439 nan 8.360 nan 0.000 0.454 84 V N 1.033 120.942 119.914 -0.008 0.000 2.667 84 V HA -0.121 3.999 4.120 -0.000 0.000 0.252 84 V C 2.139 178.233 176.094 0.001 0.000 1.065 84 V CA 0.873 63.175 62.300 0.003 0.000 1.083 84 V CB -0.180 31.640 31.823 -0.005 0.000 0.692 84 V HN 0.155 nan 8.190 nan 0.000 0.468 85 L N -0.657 120.557 121.223 -0.015 0.000 2.240 85 L HA -0.012 4.328 4.340 -0.000 0.000 0.211 85 L C 2.566 179.426 176.870 -0.016 0.000 1.106 85 L CA 0.866 55.696 54.840 -0.016 0.000 0.793 85 L CB -0.471 41.574 42.059 -0.024 0.000 0.927 85 L HN 0.174 nan 8.230 nan 0.000 0.446 86 K N -0.067 120.315 120.400 -0.030 0.000 2.147 86 K HA -0.079 4.241 4.320 -0.000 0.000 0.205 86 K C 1.993 178.613 176.600 0.034 0.000 1.049 86 K CA 1.048 57.317 56.287 -0.029 0.000 0.936 86 K CB -0.219 32.203 32.500 -0.129 0.000 0.722 86 K HN 0.219 nan 8.250 nan 0.000 0.446 87 V N 1.718 121.661 119.914 0.047 0.000 2.548 87 V HA -0.150 3.970 4.120 -0.000 0.000 0.249 87 V C 2.056 178.168 176.094 0.030 0.000 1.055 87 V CA 1.269 63.600 62.300 0.051 0.000 1.065 87 V CB -0.365 31.487 31.823 0.049 0.000 0.681 87 V HN 0.162 nan 8.190 nan 0.000 0.462 88 K N 0.566 120.977 120.400 0.018 0.000 2.280 88 K HA -0.016 4.304 4.320 -0.000 0.000 0.202 88 K C 0.814 177.421 176.600 0.011 0.000 1.047 88 K CA 0.265 56.559 56.287 0.012 0.000 0.942 88 K CB -0.525 31.978 32.500 0.005 0.000 0.739 88 K HN 0.564 nan 8.250 nan 0.000 0.457 89 N N 1.295 120.003 118.700 0.013 0.000 2.508 89 N HA -0.026 4.714 4.740 -0.000 0.000 0.264 89 N C -0.485 175.035 175.510 0.016 0.000 1.216 89 N CA 0.145 53.203 53.050 0.012 0.000 0.943 89 N CB 0.548 39.041 38.487 0.011 0.000 1.113 89 N HN -0.072 nan 8.380 nan 0.000 0.447 90 S N 0.274 115.982 115.700 0.013 0.000 3.572 90 S HA -0.132 4.338 4.470 -0.000 0.000 0.394 90 S C 0.246 174.853 174.600 0.013 0.000 0.923 90 S CA 0.606 58.813 58.200 0.013 0.000 1.291 90 S CB -1.555 61.654 63.200 0.016 0.000 0.914 90 S HN 1.201 nan 8.310 nan 0.000 0.545 91 G N -0.923 107.883 108.800 0.010 0.000 3.069 91 G HA2 0.453 4.412 3.960 -0.000 0.000 0.686 91 G HA3 0.453 4.412 3.960 -0.000 0.000 0.686 91 G C 0.029 174.935 174.900 0.010 0.000 1.161 91 G CA -0.128 44.978 45.100 0.009 0.000 0.804 91 G HN 1.170 nan 8.290 nan 0.000 0.608 136 R N 1.251 121.758 120.500 0.011 0.000 2.539 136 R HA 0.746 5.086 4.340 -0.000 0.000 0.275 136 R C -0.729 175.579 176.300 0.013 0.000 1.077 136 R CA -0.566 55.541 56.100 0.011 0.000 1.097 136 R CB 2.000 32.306 30.300 0.010 0.000 1.018 136 R HN 0.353 nan 8.270 nan 0.000 0.483 137 V N 0.899 120.821 119.914 0.014 0.000 3.023 137 V HA 0.642 4.761 4.120 -0.000 0.000 0.294 137 V C -0.750 175.352 176.094 0.013 0.000 1.324 137 V CA -0.415 61.894 62.300 0.016 0.000 0.979 137 V CB 2.215 34.051 31.823 0.021 0.000 1.093 137 V HN 0.906 nan 8.190 nan 0.000 0.434 138 G N 2.957 111.765 108.800 0.013 0.000 2.667 138 G HA2 1.019 4.979 3.960 -0.000 0.000 0.310 138 G HA3 1.019 4.979 3.960 -0.000 0.000 0.310 138 G C -0.650 174.254 174.900 0.007 0.000 1.259 138 G CA -0.300 44.807 45.100 0.010 0.000 1.019 138 G HN 1.819 nan 8.290 nan 0.000 0.496 139 A N -1.429 121.393 122.820 0.003 0.000 2.589 139 A HA 0.846 5.166 4.320 -0.000 0.000 0.296 139 A C -0.284 177.298 177.584 -0.002 0.000 1.062 139 A CA 0.060 52.094 52.037 -0.005 0.000 0.686 139 A CB 1.191 20.182 19.000 -0.016 0.000 1.282 139 A HN 2.009 nan 8.150 nan 0.000 0.404 140 A N 0.611 123.429 122.820 -0.003 0.000 2.293 140 A HA 0.818 5.138 4.320 -0.000 0.000 0.302 140 A C -0.475 177.108 177.584 -0.001 0.000 1.119 140 A CA -0.265 51.775 52.037 0.006 0.000 0.823 140 A CB 0.556 19.570 19.000 0.023 0.000 1.097 140 A HN 1.757 nan 8.150 nan 0.000 0.491 141 I N -0.178 120.394 120.570 0.004 0.000 2.828 141 I HA 0.665 4.835 4.170 -0.000 0.000 0.302 141 I C 0.743 176.864 176.117 0.006 0.000 1.101 141 I CA -0.018 61.282 61.300 0.001 0.000 1.031 141 I CB 2.045 40.044 38.000 -0.002 0.000 1.231 141 I HN 0.798 nan 8.210 nan 0.000 0.427 142 G N 3.075 111.879 108.800 0.006 0.000 2.489 142 G HA2 0.356 4.316 3.960 -0.000 0.000 0.271 142 G HA3 0.356 4.316 3.960 -0.000 0.000 0.271 142 G C 0.748 175.652 174.900 0.006 0.000 1.427 142 G CA 0.229 45.334 45.100 0.009 0.000 1.057 142 G HN 1.020 nan 8.290 nan 0.000 0.532 143 V N -3.806 116.113 119.914 0.008 0.000 3.174 143 V HA 0.297 4.417 4.120 -0.000 0.000 0.254 143 V C 1.654 177.750 176.094 0.003 0.000 1.120 143 V CA 1.542 63.846 62.300 0.006 0.000 1.114 143 V CB -1.005 30.825 31.823 0.011 0.000 0.756 143 V HN 0.925 nan 8.190 nan 0.000 0.467 144 N N -0.566 118.135 118.700 0.003 0.000 2.301 144 N HA 0.285 5.025 4.740 -0.000 0.000 0.247 144 N C 0.019 175.529 175.510 0.000 0.000 1.347 144 N CA -0.179 52.872 53.050 0.001 0.000 0.844 144 N CB -0.076 38.412 38.487 0.001 0.000 1.332 144 N HN 0.702 nan 8.380 nan 0.000 0.494 145 E N 0.048 120.248 120.200 0.000 0.000 2.146 145 E HA 0.478 4.828 4.350 -0.000 0.000 0.282 145 E C 0.207 176.805 176.600 -0.002 0.000 0.989 145 E CA -0.434 55.966 56.400 -0.000 0.000 0.799 145 E CB 1.591 31.292 29.700 0.000 0.000 1.088 145 E HN 0.516 nan 8.360 nan 0.000 0.397 146 I N 1.592 122.160 120.570 -0.003 0.000 3.616 146 I HA -0.036 4.134 4.170 -0.000 0.000 0.296 146 I C 2.066 178.181 176.117 -0.004 0.000 1.226 146 I CA 0.106 61.404 61.300 -0.003 0.000 1.394 146 I CB 0.240 38.238 38.000 -0.003 0.000 1.171 146 I HN 0.383 nan 8.210 nan 0.000 0.442 147 E N 2.044 122.242 120.200 -0.004 0.000 2.047 147 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 147 E C 2.275 178.871 176.600 -0.006 0.000 0.987 147 E CA 1.474 57.871 56.400 -0.004 0.000 0.799 147 E CB -0.131 29.567 29.700 -0.004 0.000 0.752 147 E HN 0.225 nan 8.360 nan 0.000 0.449 148 R N -0.162 120.334 120.500 -0.006 0.000 2.091 148 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 148 R C 2.130 178.424 176.300 -0.010 0.000 1.136 148 R CA 1.494 57.588 56.100 -0.009 0.000 0.959 148 R CB -0.411 29.883 30.300 -0.009 0.000 0.856 148 R HN 0.245 nan 8.270 nan 0.000 0.437 149 A N 1.205 124.021 122.820 -0.007 0.000 1.902 149 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 149 A C 2.105 179.685 177.584 -0.006 0.000 1.181 149 A CA 1.644 53.677 52.037 -0.007 0.000 0.623 149 A CB -0.463 18.534 19.000 -0.005 0.000 0.818 149 A HN 0.402 nan 8.150 nan 0.000 0.443 150 K N -0.402 119.995 120.400 -0.006 0.000 2.097 150 K HA -0.050 4.270 4.320 -0.000 0.000 0.206 150 K C 1.819 178.415 176.600 -0.006 0.000 1.049 150 K CA 1.267 57.551 56.287 -0.005 0.000 0.933 150 K CB -0.306 32.191 32.500 -0.004 0.000 0.717 150 K HN 0.458 nan 8.250 nan 0.000 0.442 151 L N 0.691 121.909 121.223 -0.007 0.000 2.083 151 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 151 L C 2.224 179.089 176.870 -0.010 0.000 1.083 151 L CA 0.951 55.786 54.840 -0.009 0.000 0.752 151 L CB -0.255 41.797 42.059 -0.010 0.000 0.899 151 L HN 0.202 nan 8.230 nan 0.000 0.433 152 L N -1.336 119.880 121.223 -0.010 0.000 2.109 152 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 152 L C 2.421 179.287 176.870 -0.007 0.000 1.086 152 L CA 0.559 55.392 54.840 -0.010 0.000 0.760 152 L CB -0.423 41.629 42.059 -0.012 0.000 0.910 152 L HN 0.049 nan 8.230 nan 0.000 0.437 153 V N 0.148 120.059 119.914 -0.005 0.000 2.343 153 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 153 V C 2.998 179.090 176.094 -0.003 0.000 1.051 153 V CA 2.204 64.502 62.300 -0.003 0.000 1.036 153 V CB -1.218 30.604 31.823 -0.003 0.000 0.654 153 V HN 0.623 nan 8.190 nan 0.000 0.451 154 E N 0.179 120.376 120.200 -0.004 0.000 2.204 154 E HA -0.098 4.251 4.350 -0.000 0.000 0.194 154 E C 2.157 178.755 176.600 -0.005 0.000 0.989 154 E CA 1.500 57.897 56.400 -0.004 0.000 0.824 154 E CB -0.647 29.050 29.700 -0.005 0.000 0.756 154 E HN 0.729 nan 8.360 nan 0.000 0.477 155 A N -0.720 122.096 122.820 -0.006 0.000 1.930 155 A HA 0.441 4.761 4.320 -0.000 0.000 0.215 155 A C 2.231 179.813 177.584 -0.004 0.000 1.176 155 A CA 1.710 53.742 52.037 -0.007 0.000 0.632 155 A CB -0.032 18.962 19.000 -0.010 0.000 0.819 155 A HN 1.559 nan 8.150 nan 0.000 0.445 156 G N -1.658 107.140 108.800 -0.003 0.000 2.188 156 G HA2 0.032 3.992 3.960 -0.000 0.000 0.112 156 G HA3 0.032 3.992 3.960 -0.000 0.000 0.112 156 G C 0.014 174.915 174.900 0.001 0.000 1.048 156 G CA -0.060 45.040 45.100 -0.000 0.000 0.720 156 G HN 1.004 nan 8.290 nan 0.000 0.487 157 V N 0.092 120.006 119.914 0.000 0.000 2.740 157 V HA 0.341 4.461 4.120 -0.000 0.000 0.303 157 V C 1.402 177.498 176.094 0.004 0.000 1.054 157 V CA 1.420 63.721 62.300 0.002 0.000 1.106 157 V CB 0.966 32.788 31.823 -0.001 0.000 0.957 157 V HN 0.389 nan 8.190 nan 0.000 0.486 158 D N 3.525 123.928 120.400 0.006 0.000 2.183 158 D HA 0.143 4.783 4.640 -0.000 0.000 0.205 158 D C -0.042 176.263 176.300 0.008 0.000 0.962 158 D CA 1.191 55.195 54.000 0.007 0.000 0.849 158 D CB 0.428 41.233 40.800 0.009 0.000 0.978 158 D HN 0.339 nan 8.370 nan 0.000 0.488 159 V N 0.239 120.157 119.914 0.007 0.000 3.048 159 V HA 0.384 4.504 4.120 -0.000 0.000 0.303 159 V C -1.810 174.287 176.094 0.005 0.000 1.214 159 V CA -0.834 61.470 62.300 0.007 0.000 0.984 159 V CB 2.060 33.890 31.823 0.011 0.000 1.054 159 V HN -0.084 nan 8.190 nan 0.000 0.430 160 I N 5.567 126.139 120.570 0.004 0.000 2.404 160 I HA 0.507 4.677 4.170 -0.000 0.000 0.293 160 I C -0.619 175.499 176.117 0.003 0.000 0.992 160 I CA -0.994 60.307 61.300 0.002 0.000 1.149 160 I CB 2.019 40.019 38.000 -0.001 0.000 1.315 160 I HN 0.291 nan 8.210 nan 0.000 0.446 161 V N 7.267 127.184 119.914 0.005 0.000 2.333 161 V HA 0.230 4.350 4.120 -0.000 0.000 0.274 161 V C 0.172 176.268 176.094 0.005 0.000 1.028 161 V CA -0.513 61.790 62.300 0.006 0.000 0.851 161 V CB 1.415 33.244 31.823 0.011 0.000 1.000 161 V HN 0.522 nan 8.190 nan 0.000 0.456 162 L N 4.524 125.748 121.223 0.001 0.000 2.454 162 L HA 0.287 4.627 4.340 -0.000 0.000 0.284 162 L C 0.055 176.925 176.870 0.001 0.000 1.139 162 L CA 0.037 54.877 54.840 -0.000 0.000 0.911 162 L CB 0.322 42.378 42.059 -0.005 0.000 1.262 162 L HN 0.658 nan 8.230 nan 0.000 0.453 163 D N 2.447 122.851 120.400 0.007 0.000 2.249 163 D HA 0.428 5.068 4.640 -0.000 0.000 0.246 163 D C -0.819 175.488 176.300 0.013 0.000 1.114 163 D CA 0.199 54.206 54.000 0.011 0.000 0.854 163 D CB 1.327 42.138 40.800 0.019 0.000 1.132 163 D HN 0.329 nan 8.370 nan 0.000 0.461 164 S N 1.887 117.595 115.700 0.013 0.000 2.537 164 S HA 0.584 5.054 4.470 -0.000 0.000 0.270 164 S C 0.534 175.154 174.600 0.034 0.000 1.142 164 S CA -0.101 58.112 58.200 0.022 0.000 0.870 164 S CB 1.254 64.463 63.200 0.014 0.000 1.112 164 S HN 0.425 nan 8.310 nan 0.000 0.466 165 A N 2.060 124.911 122.820 0.052 0.000 1.930 165 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 165 A C 0.775 178.434 177.584 0.124 0.000 1.175 165 A CA 1.606 53.685 52.037 0.069 0.000 0.627 165 A CB -0.603 18.434 19.000 0.061 0.000 0.815 165 A HN 0.933 nan 8.150 nan 0.000 0.443 166 H N -1.702 117.378 119.070 0.016 0.000 2.991 166 H HA 0.501 5.057 4.556 -0.000 0.000 0.304 166 H C 1.026 176.376 175.328 0.036 0.000 1.040 166 H CA -0.179 55.885 56.048 0.026 0.000 1.410 166 H CB 0.707 30.481 29.762 0.021 0.000 1.529 166 H HN 0.032 nan 8.280 nan 0.000 0.509 167 G N 2.128 110.782 108.800 -0.243 0.000 2.484 167 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 167 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 167 G C 0.508 175.288 174.900 -0.199 0.000 1.130 167 G CA 0.051 45.048 45.100 -0.172 0.000 0.784 167 G HN 0.704 nan 8.290 nan 0.000 0.543 168 H N 0.785 119.495 119.070 -0.600 0.000 2.820 168 H HA 0.426 4.982 4.556 -0.000 0.000 0.248 168 H C -0.383 174.796 175.328 -0.249 0.000 1.714 168 H CA -0.177 55.640 56.048 -0.385 0.000 1.334 168 H CB -0.172 29.423 29.762 -0.279 0.000 1.693 168 H HN 0.322 nan 8.280 nan 0.000 0.548 169 S N 2.183 117.778 115.700 -0.174 0.000 2.618 169 S HA 0.202 4.672 4.470 -0.000 0.000 0.277 169 S C 0.923 175.474 174.600 -0.080 0.000 1.138 169 S CA -0.988 57.162 58.200 -0.083 0.000 0.844 169 S CB 1.505 64.737 63.200 0.054 0.000 1.127 169 S HN 0.416 nan 8.310 nan 0.000 0.474 170 L N 1.155 122.343 121.223 -0.060 0.000 2.042 170 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 170 L C 2.098 178.952 176.870 -0.026 0.000 1.076 170 L CA 1.371 56.185 54.840 -0.044 0.000 0.749 170 L CB -0.658 41.381 42.059 -0.033 0.000 0.893 170 L HN 0.705 nan 8.230 nan 0.000 0.432 171 N N -0.005 118.687 118.700 -0.014 0.000 2.205 171 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 171 N C 1.658 177.162 175.510 -0.009 0.000 1.015 171 N CA 1.306 54.352 53.050 -0.007 0.000 0.862 171 N CB -0.127 38.362 38.487 0.003 0.000 0.986 171 N HN 0.325 nan 8.380 nan 0.000 0.429 172 I N 1.201 121.762 120.570 -0.015 0.000 2.339 172 I HA -0.035 4.135 4.170 -0.000 0.000 0.245 172 I C 2.304 178.412 176.117 -0.015 0.000 1.096 172 I CA 0.405 61.696 61.300 -0.015 0.000 1.408 172 I CB -0.994 36.993 38.000 -0.021 0.000 1.092 172 I HN -0.014 nan 8.210 nan 0.000 0.423 173 I N 0.771 121.330 120.570 -0.018 0.000 2.208 173 I HA -0.311 3.858 4.170 -0.000 0.000 0.245 173 I C 2.699 178.807 176.117 -0.015 0.000 1.097 173 I CA 1.385 62.676 61.300 -0.016 0.000 1.363 173 I CB -0.416 37.573 38.000 -0.019 0.000 1.051 173 I HN 0.119 nan 8.210 nan 0.000 0.413 174 R N 0.342 120.833 120.500 -0.015 0.000 2.092 174 R HA -0.090 4.250 4.340 -0.000 0.000 0.231 174 R C 2.301 178.595 176.300 -0.010 0.000 1.119 174 R CA 1.683 57.776 56.100 -0.012 0.000 0.970 174 R CB -0.891 29.403 30.300 -0.011 0.000 0.864 174 R HN 0.321 nan 8.270 nan 0.000 0.440 175 T N 0.800 115.349 114.554 -0.010 0.000 2.857 175 T HA -0.024 4.326 4.350 -0.000 0.000 0.266 175 T C 1.730 176.425 174.700 -0.009 0.000 1.048 175 T CA 0.692 62.788 62.100 -0.008 0.000 1.139 175 T CB -0.135 68.729 68.868 -0.007 0.000 0.874 175 T HN 0.115 nan 8.240 nan 0.000 0.455 176 L N 1.335 122.551 121.223 -0.012 0.000 1.994 176 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 176 L C 2.514 179.376 176.870 -0.014 0.000 1.071 176 L CA 1.771 56.602 54.840 -0.014 0.000 0.745 176 L CB -0.214 41.833 42.059 -0.019 0.000 0.892 176 L HN 0.289 nan 8.230 nan 0.000 0.431 177 K N -0.768 119.624 120.400 -0.014 0.000 2.288 177 K HA -0.197 4.123 4.320 -0.000 0.000 0.201 177 K C 1.695 178.290 176.600 -0.009 0.000 1.048 177 K CA 1.396 57.676 56.287 -0.012 0.000 0.956 177 K CB -0.284 32.209 32.500 -0.012 0.000 0.746 177 K HN 0.197 nan 8.250 nan 0.000 0.461 178 E N 1.185 121.380 120.200 -0.008 0.000 2.072 178 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 178 E C 1.686 178.282 176.600 -0.006 0.000 0.985 178 E CA 1.419 57.815 56.400 -0.006 0.000 0.801 178 E CB -0.151 29.546 29.700 -0.006 0.000 0.750 178 E HN 0.456 nan 8.360 nan 0.000 0.452 179 I N 0.224 120.790 120.570 -0.007 0.000 2.353 179 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 179 I C 2.232 178.345 176.117 -0.006 0.000 1.119 179 I CA 0.742 62.038 61.300 -0.006 0.000 1.417 179 I CB -0.172 37.824 38.000 -0.006 0.000 1.078 179 I HN -0.013 nan 8.210 nan 0.000 0.421 180 K N 0.798 121.194 120.400 -0.007 0.000 2.062 180 K HA -0.066 4.253 4.320 -0.000 0.000 0.205 180 K C 2.338 178.935 176.600 -0.005 0.000 1.051 180 K CA 1.761 58.044 56.287 -0.007 0.000 0.941 180 K CB -0.339 32.155 32.500 -0.010 0.000 0.719 180 K HN 0.398 nan 8.250 nan 0.000 0.440 181 S N 0.551 116.248 115.700 -0.005 0.000 2.436 181 S HA -0.068 4.402 4.470 -0.000 0.000 0.228 181 S C 1.992 176.590 174.600 -0.003 0.000 1.014 181 S CA 0.970 59.167 58.200 -0.004 0.000 0.950 181 S CB 0.149 63.347 63.200 -0.004 0.000 0.784 181 S HN 0.142 nan 8.310 nan 0.000 0.504 182 K N 0.813 121.211 120.400 -0.003 0.000 2.121 182 K HA 0.348 4.667 4.320 -0.000 0.000 0.203 182 K C 0.725 177.324 176.600 -0.002 0.000 1.041 182 K CA 0.565 56.850 56.287 -0.003 0.000 0.969 182 K CB -0.056 32.442 32.500 -0.003 0.000 0.799 182 K HN 0.422 nan 8.250 nan 0.000 0.456 183 M N 0.214 119.813 119.600 -0.002 0.000 2.753 183 M HA 0.246 4.726 4.480 -0.000 0.000 0.299 183 M C 0.358 176.657 176.300 -0.001 0.000 1.219 183 M CA -0.475 54.824 55.300 -0.002 0.000 0.900 183 M CB 1.471 34.070 32.600 -0.002 0.000 1.628 183 M HN 0.174 nan 8.290 nan 0.000 0.502 184 N N -0.620 118.080 118.700 -0.000 0.000 2.273 184 N HA 0.203 4.943 4.740 -0.000 0.000 0.192 184 N C -0.027 175.484 175.510 0.002 0.000 1.132 184 N CA -0.194 52.857 53.050 0.001 0.000 0.887 184 N CB 0.272 38.761 38.487 0.002 0.000 1.048 184 N HN 0.443 nan 8.380 nan 0.000 0.490 185 I N 1.701 122.271 120.570 0.001 0.000 3.004 185 I HA 0.024 4.194 4.170 -0.000 0.000 0.287 185 I C 0.024 176.142 176.117 0.002 0.000 1.144 185 I CA -0.466 60.836 61.300 0.002 0.000 1.353 185 I CB 0.412 38.413 38.000 0.002 0.000 1.417 185 I HN 0.159 nan 8.210 nan 0.000 0.602 186 D N 3.702 124.105 120.400 0.004 0.000 2.382 186 D HA 0.198 4.838 4.640 -0.000 0.000 0.240 186 D C -0.885 175.417 176.300 0.002 0.000 1.146 186 D CA 0.262 54.264 54.000 0.005 0.000 0.897 186 D CB 1.145 41.950 40.800 0.009 0.000 1.197 186 D HN 0.135 nan 8.370 nan 0.000 0.432 187 V N 3.135 123.049 119.914 -0.000 0.000 2.525 187 V HA 0.298 4.418 4.120 -0.000 0.000 0.299 187 V C 0.192 176.284 176.094 -0.003 0.000 1.034 187 V CA -0.697 61.601 62.300 -0.003 0.000 0.863 187 V CB 1.714 33.533 31.823 -0.007 0.000 0.999 187 V HN 0.361 nan 8.190 nan 0.000 0.423 188 I N 5.023 125.593 120.570 -0.000 0.000 2.331 188 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 188 I C -0.454 175.660 176.117 -0.005 0.000 0.998 188 I CA -0.549 60.751 61.300 0.000 0.000 1.267 188 I CB 1.715 39.719 38.000 0.008 0.000 1.386 188 I HN 0.300 nan 8.210 nan 0.000 0.476 189 V N 5.590 125.497 119.914 -0.012 0.000 2.417 189 V HA 0.850 4.970 4.120 -0.000 0.000 0.291 189 V C 0.370 176.452 176.094 -0.020 0.000 1.024 189 V CA -0.385 61.905 62.300 -0.018 0.000 0.861 189 V CB 1.273 33.081 31.823 -0.026 0.000 0.985 189 V HN 0.941 nan 8.190 nan 0.000 0.436 190 G N 3.218 112.008 108.800 -0.018 0.000 2.684 190 G HA2 0.610 4.570 3.960 -0.000 0.000 0.290 190 G HA3 0.610 4.570 3.960 -0.000 0.000 0.290 190 G C -1.675 173.213 174.900 -0.020 0.000 1.425 190 G CA -0.838 44.251 45.100 -0.019 0.000 0.822 190 G HN 0.574 nan 8.290 nan 0.000 0.482 191 N N -1.285 117.403 118.700 -0.020 0.000 2.370 191 N HA 0.717 5.457 4.740 -0.000 0.000 0.303 191 N C -0.698 174.788 175.510 -0.041 0.000 1.103 191 N CA -0.448 52.591 53.050 -0.018 0.000 0.848 191 N CB 2.567 41.058 38.487 0.006 0.000 1.235 191 N HN 0.346 nan 8.380 nan 0.000 0.496 192 V N 0.705 120.594 119.914 -0.042 0.000 2.914 192 V HA 0.456 4.575 4.120 -0.000 0.000 0.314 192 V C 0.455 176.523 176.094 -0.044 0.000 1.084 192 V CA -0.620 61.641 62.300 -0.065 0.000 0.963 192 V CB 2.062 33.827 31.823 -0.097 0.000 1.025 192 V HN 0.633 nan 8.190 nan 0.000 0.432 193 V N -0.664 119.223 119.914 -0.045 0.000 3.380 193 V HA 0.331 4.451 4.120 -0.000 0.000 0.277 193 V C 0.353 176.420 176.094 -0.046 0.000 1.590 193 V CA 0.604 62.883 62.300 -0.034 0.000 1.019 193 V CB 0.159 31.977 31.823 -0.009 0.000 0.828 193 V HN 0.846 nan 8.190 nan 0.000 0.427 194 T N -2.387 112.124 114.554 -0.071 0.000 2.942 194 T HA 0.634 4.983 4.350 -0.000 0.000 0.289 194 T C 0.533 175.173 174.700 -0.101 0.000 1.044 194 T CA 0.025 62.081 62.100 -0.073 0.000 1.023 194 T CB 2.584 71.417 68.868 -0.059 0.000 1.123 194 T HN 0.095 nan 8.240 nan 0.000 0.512 195 E N 0.674 120.830 120.200 -0.073 0.000 2.072 195 E HA 0.028 4.378 4.350 -0.000 0.000 0.191 195 E C 2.606 179.154 176.600 -0.086 0.000 0.985 195 E CA 1.700 58.063 56.400 -0.062 0.000 0.801 195 E CB -0.585 29.096 29.700 -0.031 0.000 0.750 195 E HN 0.898 nan 8.360 nan 0.000 0.452 196 E N 0.928 121.071 120.200 -0.095 0.000 2.153 196 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 196 E C 2.018 178.451 176.600 -0.278 0.000 0.988 196 E CA 1.372 57.711 56.400 -0.101 0.000 0.811 196 E CB -0.799 28.888 29.700 -0.021 0.000 0.746 196 E HN 0.328 nan 8.360 nan 0.000 0.466 197 A N -0.086 122.427 122.820 -0.512 0.000 1.872 197 A HA -0.028 4.292 4.320 -0.000 0.000 0.214 197 A C 2.655 180.005 177.584 -0.389 0.000 1.187 197 A CA 2.344 53.832 52.037 -0.914 0.000 0.614 197 A CB -0.804 17.732 19.000 -0.774 0.000 0.826 197 A HN 0.495 nan 8.150 nan 0.000 0.442 198 T N -0.882 113.533 114.554 -0.233 0.000 2.857 198 T HA -0.125 4.224 4.350 -0.000 0.000 0.266 198 T C 1.987 176.605 174.700 -0.136 0.000 1.048 198 T CA 1.849 63.861 62.100 -0.145 0.000 1.139 198 T CB -0.295 68.516 68.868 -0.095 0.000 0.874 198 T HN 0.540 nan 8.240 nan 0.000 0.455 199 K N 0.439 120.773 120.400 -0.110 0.000 2.026 199 K HA -0.144 4.176 4.320 -0.000 0.000 0.208 199 K C 2.305 178.821 176.600 -0.139 0.000 1.048 199 K CA 1.807 58.038 56.287 -0.094 0.000 0.929 199 K CB -0.278 32.219 32.500 -0.006 0.000 0.713 199 K HN 0.474 nan 8.250 nan 0.000 0.439 200 E N 0.448 120.597 120.200 -0.085 0.000 2.110 200 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 200 E C 2.158 178.720 176.600 -0.063 0.000 0.988 200 E CA 0.906 57.284 56.400 -0.036 0.000 0.804 200 E CB 0.031 29.777 29.700 0.077 0.000 0.745 200 E HN 0.341 nan 8.360 nan 0.000 0.458 201 L N 0.355 121.529 121.223 -0.081 0.000 2.072 201 L HA -0.147 4.193 4.340 -0.000 0.000 0.205 201 L C 2.449 179.240 176.870 -0.131 0.000 1.079 201 L CA 0.777 55.568 54.840 -0.080 0.000 0.752 201 L CB -0.261 41.756 42.059 -0.071 0.000 0.906 201 L HN 0.212 nan 8.230 nan 0.000 0.436 202 I N -0.209 120.234 120.570 -0.213 0.000 2.286 202 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 202 I C 2.332 178.255 176.117 -0.323 0.000 1.115 202 I CA 1.337 62.451 61.300 -0.310 0.000 1.392 202 I CB -0.239 37.443 38.000 -0.530 0.000 1.065 202 I HN 0.282 nan 8.210 nan 0.000 0.418 203 E N 0.543 120.557 120.200 -0.310 0.000 2.204 203 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 203 E C 1.475 178.009 176.600 -0.110 0.000 0.989 203 E CA 0.671 56.950 56.400 -0.202 0.000 0.824 203 E CB -0.074 29.541 29.700 -0.143 0.000 0.756 203 E HN 0.445 nan 8.360 nan 0.000 0.477 204 N N -0.299 118.344 118.700 -0.094 0.000 2.461 204 N HA -0.021 4.719 4.740 -0.000 0.000 0.188 204 N C 0.691 176.168 175.510 -0.055 0.000 1.134 204 N CA 0.948 53.964 53.050 -0.058 0.000 0.878 204 N CB 1.226 39.688 38.487 -0.042 0.000 0.972 204 N HN 0.269 nan 8.380 nan 0.000 0.456 205 G N -0.111 108.644 108.800 -0.074 0.000 2.141 205 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.164 205 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.164 205 G C 0.075 174.943 174.900 -0.053 0.000 1.009 205 G CA -0.080 44.986 45.100 -0.056 0.000 0.677 205 G HN 0.478 nan 8.290 nan 0.000 0.508 206 A N 0.229 123.006 122.820 -0.072 0.000 2.491 206 A HA 0.540 4.860 4.320 -0.000 0.000 0.261 206 A C 1.025 178.581 177.584 -0.046 0.000 1.101 206 A CA 0.720 52.723 52.037 -0.058 0.000 0.772 206 A CB 0.275 19.233 19.000 -0.070 0.000 1.043 206 A HN 0.173 nan 8.150 nan 0.000 0.501 207 D N 1.483 121.869 120.400 -0.022 0.000 2.349 207 D HA 0.294 4.934 4.640 -0.000 0.000 0.215 207 D C 0.724 177.027 176.300 0.006 0.000 1.016 207 D CA 1.638 55.636 54.000 -0.005 0.000 0.870 207 D CB 0.475 41.277 40.800 0.003 0.000 0.917 207 D HN 0.838 nan 8.370 nan 0.000 0.524 208 G N 0.922 109.721 108.800 -0.002 0.000 2.174 208 G HA2 0.361 4.321 3.960 -0.000 0.000 0.312 208 G HA3 0.361 4.321 3.960 -0.000 0.000 0.312 208 G C -0.868 174.030 174.900 -0.003 0.000 1.663 208 G CA -0.949 44.156 45.100 0.008 0.000 0.920 208 G HN 0.117 nan 8.290 nan 0.000 0.664 209 I N -0.375 120.189 120.570 -0.010 0.000 2.488 209 I HA 0.864 5.034 4.170 -0.000 0.000 0.299 209 I C 0.074 176.188 176.117 -0.006 0.000 0.984 209 I CA -1.137 60.152 61.300 -0.018 0.000 1.250 209 I CB 1.800 39.776 38.000 -0.040 0.000 1.389 209 I HN 0.526 nan 8.210 nan 0.000 0.488 210 K N 4.951 125.348 120.400 -0.005 0.000 2.182 210 K HA 0.728 5.048 4.320 -0.000 0.000 0.262 210 K C -1.518 175.081 176.600 -0.001 0.000 0.957 210 K CA -0.824 55.466 56.287 0.006 0.000 0.842 210 K CB 2.087 34.595 32.500 0.014 0.000 1.099 210 K HN 0.533 nan 8.250 nan 0.000 0.438 211 V N 1.575 121.493 119.914 0.007 0.000 2.417 211 V HA 0.731 4.851 4.120 -0.000 0.000 0.291 211 V C 0.056 176.158 176.094 0.013 0.000 1.024 211 V CA -0.126 62.174 62.300 -0.001 0.000 0.861 211 V CB 1.121 32.939 31.823 -0.008 0.000 0.985 211 V HN 1.059 nan 8.190 nan 0.000 0.436 212 G N 5.221 114.025 108.800 0.007 0.000 2.145 212 G HA2 0.133 4.093 3.960 -0.000 0.000 0.174 212 G HA3 0.133 4.093 3.960 -0.000 0.000 0.174 212 G C -1.254 173.658 174.900 0.019 0.000 1.726 212 G CA -0.823 44.286 45.100 0.016 0.000 1.080 212 G HN 0.567 nan 8.290 nan 0.000 0.606 213 I N 2.025 122.606 120.570 0.018 0.000 2.354 213 I HA 0.513 4.682 4.170 -0.000 0.000 0.286 213 I C 1.161 177.291 176.117 0.022 0.000 1.007 213 I CA 0.020 61.339 61.300 0.032 0.000 1.167 213 I CB 1.748 39.782 38.000 0.057 0.000 1.320 213 I HN 1.198 nan 8.210 nan 0.000 0.458 214 G N 6.451 115.264 108.800 0.021 0.000 2.367 214 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.295 214 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.295 214 G C -2.721 172.185 174.900 0.010 0.000 1.019 214 G CA -0.763 44.345 45.100 0.015 0.000 1.224 214 G HN 0.409 nan 8.290 nan 0.000 0.510 220 T N -0.026 114.529 114.554 0.002 0.000 3.058 220 T HA 0.111 4.461 4.350 -0.000 0.000 0.247 220 T C 1.393 176.094 174.700 0.001 0.000 0.987 220 T CA 1.803 63.903 62.100 0.000 0.000 1.062 220 T CB -0.182 68.685 68.868 -0.001 0.000 1.048 220 T HN 0.828 nan 8.240 nan 0.000 0.468 221 T N 1.536 116.092 114.554 0.004 0.000 2.915 221 T HA 0.015 4.365 4.350 -0.000 0.000 0.269 221 T C 1.991 176.692 174.700 0.001 0.000 1.071 221 T CA 0.939 63.041 62.100 0.004 0.000 1.132 221 T CB -0.178 68.696 68.868 0.010 0.000 0.878 221 T HN 0.186 nan 8.240 nan 0.000 0.479 222 R N 0.427 120.928 120.500 0.002 0.000 2.127 222 R HA 0.075 4.415 4.340 -0.000 0.000 0.238 222 R C 1.972 178.271 176.300 -0.001 0.000 1.134 222 R CA 1.253 57.353 56.100 0.000 0.000 0.975 222 R CB -0.313 29.988 30.300 0.001 0.000 0.865 222 R HN 0.448 nan 8.270 nan 0.000 0.447 223 I N -1.802 118.767 120.570 -0.001 0.000 2.947 223 I HA -0.083 4.087 4.170 -0.000 0.000 0.263 223 I C 1.715 177.830 176.117 -0.003 0.000 1.130 223 I CA 0.187 61.486 61.300 -0.002 0.000 1.448 223 I CB 0.115 38.114 38.000 -0.001 0.000 1.222 223 I HN -0.094 nan 8.210 nan 0.000 0.453 224 V N 1.048 120.960 119.914 -0.003 0.000 2.270 224 V HA -0.186 3.934 4.120 -0.000 0.000 0.245 224 V C 2.448 178.537 176.094 -0.008 0.000 1.043 224 V CA 2.214 64.511 62.300 -0.005 0.000 1.014 224 V CB -0.779 31.041 31.823 -0.004 0.000 0.645 224 V HN 0.466 nan 8.190 nan 0.000 0.447 225 A N -1.025 121.789 122.820 -0.009 0.000 2.044 225 A HA 0.415 4.735 4.320 -0.000 0.000 0.213 225 A C 1.910 179.486 177.584 -0.013 0.000 1.169 225 A CA 1.013 53.041 52.037 -0.014 0.000 0.724 225 A CB -0.225 18.764 19.000 -0.018 0.000 0.840 225 A HN 1.313 nan 8.150 nan 0.000 0.463 226 G N -0.912 107.883 108.800 -0.009 0.000 2.225 226 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.264 226 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.264 226 G C -0.120 174.775 174.900 -0.009 0.000 1.060 226 G CA 0.329 45.424 45.100 -0.008 0.000 0.833 226 G HN 0.975 nan 8.290 nan 0.000 0.498 227 V N -0.528 119.381 119.914 -0.008 0.000 2.656 227 V HA 0.993 5.113 4.120 -0.000 0.000 0.307 227 V C 0.596 176.691 176.094 0.002 0.000 1.051 227 V CA 0.317 62.613 62.300 -0.006 0.000 0.893 227 V CB 1.802 33.616 31.823 -0.015 0.000 0.999 227 V HN 1.717 nan 8.190 nan 0.000 0.426 228 G N 2.683 111.486 108.800 0.004 0.000 2.340 228 G HA2 0.473 4.432 3.960 -0.000 0.000 0.300 228 G HA3 0.473 4.432 3.960 -0.000 0.000 0.300 228 G C -2.150 172.747 174.900 -0.005 0.000 1.488 228 G CA -0.443 44.660 45.100 0.004 0.000 0.878 228 G HN 0.654 nan 8.290 nan 0.000 0.618 229 V N 1.360 121.266 119.914 -0.013 0.000 2.577 229 V HA 0.555 4.675 4.120 -0.000 0.000 0.303 229 V C -2.169 173.890 176.094 -0.058 0.000 1.042 229 V CA -1.461 60.820 62.300 -0.031 0.000 0.872 229 V CB 2.189 33.995 31.823 -0.028 0.000 0.998 229 V HN 0.661 nan 8.190 nan 0.000 0.423 230 P HA 0.067 nan 4.420 nan 0.000 0.264 230 P C 0.660 177.841 177.300 -0.198 0.000 1.183 230 P CA 0.076 63.098 63.100 -0.130 0.000 0.763 230 P CB 0.588 32.216 31.700 -0.120 0.000 0.807 231 Q N 2.111 121.720 119.800 -0.319 0.000 2.061 231 Q HA -0.131 4.209 4.340 -0.000 0.000 0.204 231 Q C 1.823 177.586 176.000 -0.396 0.000 0.984 231 Q CA 1.580 57.147 55.803 -0.394 0.000 0.846 231 Q CB -0.370 27.989 28.738 -0.631 0.000 0.902 231 Q HN 0.469 nan 8.270 nan 0.000 0.421 232 I N 0.572 120.839 120.570 -0.506 0.000 2.163 232 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 232 I C 2.149 178.145 176.117 -0.202 0.000 1.085 232 I CA 1.519 62.606 61.300 -0.355 0.000 1.347 232 I CB -1.584 36.176 38.000 -0.400 0.000 1.044 232 I HN 0.176 nan 8.210 nan 0.000 0.408 233 T N 1.253 115.706 114.554 -0.168 0.000 2.821 233 T HA -0.066 4.284 4.350 -0.000 0.000 0.267 233 T C 2.043 176.694 174.700 -0.082 0.000 1.046 233 T CA 1.345 63.389 62.100 -0.093 0.000 1.139 233 T CB -0.256 68.569 68.868 -0.072 0.000 0.871 233 T HN 0.450 nan 8.240 nan 0.000 0.454 234 A N 1.188 123.947 122.820 -0.102 0.000 1.898 234 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 234 A C 2.255 179.799 177.584 -0.067 0.000 1.181 234 A CA 1.118 53.108 52.037 -0.077 0.000 0.620 234 A CB -0.686 18.267 19.000 -0.078 0.000 0.819 234 A HN 0.511 nan 8.150 nan 0.000 0.442 235 I N -0.556 119.968 120.570 -0.076 0.000 2.202 235 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 235 I C 2.501 178.581 176.117 -0.060 0.000 1.091 235 I CA 1.463 62.731 61.300 -0.054 0.000 1.368 235 I CB -0.482 37.500 38.000 -0.030 0.000 1.058 235 I HN 0.393 nan 8.210 nan 0.000 0.410 236 E N 1.091 121.257 120.200 -0.056 0.000 2.070 236 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 236 E C 2.202 178.775 176.600 -0.045 0.000 1.004 236 E CA 1.448 57.824 56.400 -0.041 0.000 0.805 236 E CB -0.060 29.636 29.700 -0.007 0.000 0.744 236 E HN 0.418 nan 8.360 nan 0.000 0.451 237 K N 0.057 120.432 120.400 -0.042 0.000 2.032 237 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 237 K C 2.303 178.875 176.600 -0.046 0.000 1.048 237 K CA 1.587 57.851 56.287 -0.039 0.000 0.927 237 K CB -0.188 32.289 32.500 -0.037 0.000 0.712 237 K HN 0.221 nan 8.250 nan 0.000 0.441 238 C N 0.266 119.534 119.300 -0.054 0.000 2.450 238 C HA 0.005 4.465 4.460 -0.000 0.000 0.279 238 C C 2.782 177.734 174.990 -0.062 0.000 1.335 238 C CA 0.488 59.472 59.018 -0.055 0.000 1.749 238 C CB -0.563 27.143 27.740 -0.056 0.000 1.963 238 C HN 0.423 nan 8.230 nan 0.000 0.501 239 S N 1.711 117.357 115.700 -0.090 0.000 2.383 239 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 239 S C 2.055 176.577 174.600 -0.130 0.000 1.026 239 S CA 1.592 59.703 58.200 -0.147 0.000 0.981 239 S CB -0.400 62.673 63.200 -0.212 0.000 0.818 239 S HN 0.859 nan 8.310 nan 0.000 0.472 240 S N 0.729 116.377 115.700 -0.087 0.000 2.500 240 S HA 0.002 4.472 4.470 -0.000 0.000 0.239 240 S C 1.431 176.007 174.600 -0.040 0.000 0.989 240 S CA 0.757 58.917 58.200 -0.066 0.000 0.951 240 S CB -0.256 62.916 63.200 -0.045 0.000 0.759 240 S HN 0.318 nan 8.310 nan 0.000 0.523 241 V N 0.600 120.507 119.914 -0.012 0.000 2.911 241 V HA 0.354 4.474 4.120 -0.000 0.000 0.237 241 V C 2.821 179.006 176.094 0.151 0.000 1.156 241 V CA 0.626 62.967 62.300 0.069 0.000 1.180 241 V CB -0.942 30.930 31.823 0.080 0.000 0.932 241 V HN 0.502 nan 8.190 nan 0.000 0.483 242 A N 1.335 124.201 122.820 0.078 0.000 1.969 242 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 242 A C 2.432 180.063 177.584 0.078 0.000 1.169 242 A CA 2.157 54.254 52.037 0.100 0.000 0.635 242 A CB -0.631 18.374 19.000 0.007 0.000 0.810 242 A HN 0.671 nan 8.150 nan 0.000 0.445 243 S N -0.024 115.651 115.700 -0.043 0.000 2.423 243 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 243 S C 1.726 176.297 174.600 -0.048 0.000 1.014 243 S CA 1.295 59.438 58.200 -0.095 0.000 0.965 243 S CB -0.311 62.750 63.200 -0.232 0.000 0.785 243 S HN 0.616 nan 8.310 nan 0.000 0.495 244 K N 0.256 120.609 120.400 -0.078 0.000 2.148 244 K HA 0.068 4.388 4.320 -0.000 0.000 0.204 244 K C 0.923 177.336 176.600 -0.311 0.000 1.050 244 K CA 1.244 57.395 56.287 -0.227 0.000 0.942 244 K CB -0.279 32.002 32.500 -0.365 0.000 0.724 244 K HN 0.487 nan 8.250 nan 0.000 0.446 245 F N -0.053 119.886 119.950 -0.018 0.000 2.765 245 F HA 0.193 4.719 4.527 -0.000 0.000 0.302 245 F C 1.258 177.061 175.800 0.005 0.000 1.111 245 F CA 0.219 58.215 58.000 -0.006 0.000 1.359 245 F CB 0.600 39.593 39.000 -0.010 0.000 1.097 245 F HN 0.111 nan 8.300 nan 0.000 0.577 246 G N 1.249 110.132 108.800 0.138 0.000 2.176 246 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 246 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 246 G C -0.032 174.942 174.900 0.123 0.000 1.024 246 G CA -0.276 44.894 45.100 0.116 0.000 0.755 246 G HN 0.146 nan 8.290 nan 0.000 0.507 247 I N 1.007 121.653 120.570 0.126 0.000 2.321 247 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 247 I C -1.836 174.323 176.117 0.069 0.000 0.998 247 I CA -3.147 58.207 61.300 0.090 0.000 1.227 247 I CB 1.034 39.075 38.000 0.068 0.000 1.368 247 I HN -0.137 nan 8.210 nan 0.000 0.466 248 P HA 0.240 nan 4.420 nan 0.000 0.272 248 P C -0.495 176.841 177.300 0.060 0.000 1.223 248 P CA -0.219 62.943 63.100 0.104 0.000 0.784 248 P CB 0.892 32.663 31.700 0.118 0.000 0.923 249 I N 3.104 123.714 120.570 0.066 0.000 2.378 249 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 249 I C 0.067 176.226 176.117 0.071 0.000 0.992 249 I CA -0.627 60.697 61.300 0.040 0.000 1.154 249 I CB 1.178 39.177 38.000 -0.001 0.000 1.315 249 I HN 0.214 nan 8.210 nan 0.000 0.448 250 I N 5.501 126.102 120.570 0.052 0.000 2.307 250 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 250 I C 0.688 176.839 176.117 0.058 0.000 1.021 250 I CA -0.161 61.173 61.300 0.057 0.000 1.224 250 I CB 1.455 39.481 38.000 0.043 0.000 1.376 250 I HN 0.595 nan 8.210 nan 0.000 0.470 251 A N 4.536 127.403 122.820 0.079 0.000 2.410 251 A HA 0.343 4.663 4.320 -0.000 0.000 0.292 251 A C -0.341 177.296 177.584 0.088 0.000 1.232 251 A CA -0.169 51.929 52.037 0.101 0.000 0.893 251 A CB -0.206 18.889 19.000 0.158 0.000 1.131 251 A HN 0.636 nan 8.150 nan 0.000 0.530 252 D N 2.238 122.683 120.400 0.075 0.000 2.381 252 D HA 0.532 5.172 4.640 -0.000 0.000 0.235 252 D C 0.367 176.709 176.300 0.071 0.000 1.068 252 D CA 1.220 55.254 54.000 0.057 0.000 0.832 252 D CB 0.932 41.754 40.800 0.037 0.000 1.101 252 D HN 1.239 nan 8.370 nan 0.000 0.515 253 G N 1.803 110.643 108.800 0.066 0.000 2.692 253 G HA2 0.402 4.362 3.960 -0.000 0.000 0.686 253 G HA3 0.402 4.362 3.960 -0.000 0.000 0.686 253 G C 0.721 175.712 174.900 0.150 0.000 1.243 253 G CA 0.018 45.161 45.100 0.071 0.000 0.782 253 G HN 1.450 nan 8.290 nan 0.000 0.625 254 G N -0.574 108.299 108.800 0.121 0.000 2.258 254 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.233 254 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.233 254 G C 0.626 175.554 174.900 0.047 0.000 1.006 254 G CA 0.457 45.691 45.100 0.224 0.000 0.620 254 G HN 1.726 nan 8.290 nan 0.000 0.511 255 I N 1.743 122.233 120.570 -0.133 0.000 2.576 255 I HA 0.236 4.406 4.170 -0.000 0.000 0.288 255 I C 1.517 177.476 176.117 -0.264 0.000 1.126 255 I CA 0.658 61.754 61.300 -0.340 0.000 1.362 255 I CB 0.571 38.407 38.000 -0.274 0.000 1.419 255 I HN 0.272 nan 8.210 nan 0.000 0.533 256 R N 4.326 124.620 120.500 -0.343 0.000 2.316 256 R HA 0.220 4.560 4.340 -0.000 0.000 0.201 256 R C -0.413 175.463 176.300 -0.706 0.000 0.888 256 R CA 0.306 56.093 56.100 -0.521 0.000 1.041 256 R CB 0.611 30.525 30.300 -0.643 0.000 1.115 256 R HN 0.467 nan 8.270 nan 0.000 0.559 257 Y N -1.401 118.822 120.300 -0.129 0.000 2.634 257 Y HA 0.127 4.677 4.550 -0.000 0.000 0.340 257 Y C 1.422 177.248 175.900 -0.123 0.000 1.058 257 Y CA -0.915 57.122 58.100 -0.104 0.000 1.081 257 Y CB 1.622 40.034 38.460 -0.080 0.000 1.295 257 Y HN -0.158 nan 8.280 nan 0.000 0.487 258 S N -0.963 114.796 115.700 0.099 0.000 2.423 258 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 258 S C 1.828 176.427 174.600 -0.001 0.000 1.014 258 S CA 1.032 59.243 58.200 0.018 0.000 0.965 258 S CB -0.783 62.429 63.200 0.020 0.000 0.785 258 S HN 0.980 nan 8.310 nan 0.000 0.495 259 G N 1.795 110.604 108.800 0.016 0.000 2.443 259 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.219 259 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.219 259 G C 1.052 175.932 174.900 -0.033 0.000 1.131 259 G CA 0.836 45.932 45.100 -0.006 0.000 0.775 259 G HN 0.480 nan 8.290 nan 0.000 0.547 260 D N 0.724 121.063 120.400 -0.101 0.000 2.178 260 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 260 D C 2.472 178.579 176.300 -0.322 0.000 0.980 260 D CA 0.397 54.189 54.000 -0.347 0.000 0.842 260 D CB -0.102 40.289 40.800 -0.683 0.000 0.948 260 D HN 0.385 nan 8.370 nan 0.000 0.472 261 I N 0.966 121.426 120.570 -0.183 0.000 2.179 261 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 261 I C 2.593 178.708 176.117 -0.004 0.000 1.088 261 I CA 1.387 62.633 61.300 -0.089 0.000 1.357 261 I CB -0.525 37.441 38.000 -0.057 0.000 1.051 261 I HN 0.018 nan 8.210 nan 0.000 0.409 262 G N 0.944 109.749 108.800 0.007 0.000 2.446 262 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 262 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 262 G C 1.725 176.677 174.900 0.087 0.000 1.168 262 G CA 0.755 45.883 45.100 0.047 0.000 0.771 262 G HN 0.322 nan 8.290 nan 0.000 0.551 263 K N 0.596 121.051 120.400 0.091 0.000 2.057 263 K HA 0.020 4.340 4.320 -0.000 0.000 0.207 263 K C 2.969 179.693 176.600 0.207 0.000 1.049 263 K CA 1.067 57.443 56.287 0.148 0.000 0.931 263 K CB -0.252 32.377 32.500 0.216 0.000 0.714 263 K HN 0.278 nan 8.250 nan 0.000 0.440 264 A N 1.473 124.454 122.820 0.268 0.000 1.877 264 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 264 A C 2.162 179.877 177.584 0.218 0.000 1.186 264 A CA 1.293 53.515 52.037 0.308 0.000 0.620 264 A CB -0.680 18.500 19.000 0.301 0.000 0.822 264 A HN 0.144 nan 8.150 nan 0.000 0.443 265 L N -0.858 120.485 121.223 0.200 0.000 2.027 265 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 265 L C 3.092 180.184 176.870 0.371 0.000 1.074 265 L CA 1.083 56.083 54.840 0.266 0.000 0.745 265 L CB -0.618 41.539 42.059 0.162 0.000 0.898 265 L HN 0.433 nan 8.230 nan 0.000 0.433 266 A N -0.795 122.182 122.820 0.263 0.000 1.972 266 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 266 A C 2.283 180.051 177.584 0.306 0.000 1.169 266 A CA 1.609 53.819 52.037 0.289 0.000 0.635 266 A CB -0.675 18.444 19.000 0.197 0.000 0.810 266 A HN 0.227 nan 8.150 nan 0.000 0.446 267 V N -1.627 118.415 119.914 0.213 0.000 3.306 267 V HA 0.319 4.439 4.120 -0.000 0.000 0.264 267 V C 1.526 177.644 176.094 0.041 0.000 1.149 267 V CA 1.743 64.124 62.300 0.135 0.000 1.143 267 V CB 0.440 32.290 31.823 0.045 0.000 0.767 267 V HN 0.877 nan 8.190 nan 0.000 0.476 268 G N -1.262 107.549 108.800 0.019 0.000 3.509 268 G HA2 0.093 4.053 3.960 -0.000 0.000 0.220 268 G HA3 0.093 4.053 3.960 -0.000 0.000 0.220 268 G C 0.370 175.144 174.900 -0.210 0.000 0.951 268 G CA 0.134 45.057 45.100 -0.295 0.000 0.844 268 G HN 0.793 nan 8.290 nan 0.000 0.568 269 A N 0.773 123.672 122.820 0.132 0.000 2.386 269 A HA 0.721 5.041 4.320 -0.000 0.000 0.248 269 A C 1.375 179.248 177.584 0.482 0.000 1.082 269 A CA 1.139 53.303 52.037 0.213 0.000 0.789 269 A CB 0.742 19.851 19.000 0.181 0.000 1.025 269 A HN 0.672 nan 8.150 nan 0.000 0.490 270 S N -0.241 115.694 115.700 0.391 0.000 2.502 270 S HA 0.157 4.627 4.470 -0.000 0.000 0.228 270 S C 0.756 175.474 174.600 0.196 0.000 1.061 270 S CA 0.615 59.066 58.200 0.418 0.000 0.935 270 S CB -0.051 63.378 63.200 0.382 0.000 0.809 270 S HN 1.160 nan 8.310 nan 0.000 0.510 271 S N 0.221 116.010 115.700 0.148 0.000 2.595 271 S HA 0.767 5.237 4.470 -0.000 0.000 0.281 271 S C -1.144 173.503 174.600 0.079 0.000 1.117 271 S CA -0.769 57.485 58.200 0.090 0.000 0.873 271 S CB 1.986 65.225 63.200 0.066 0.000 1.108 271 S HN -0.038 nan 8.310 nan 0.000 0.477 272 V N 2.296 122.241 119.914 0.052 0.000 2.487 272 V HA 0.480 4.600 4.120 -0.000 0.000 0.298 272 V C -0.404 175.702 176.094 0.020 0.000 1.028 272 V CA -0.593 61.730 62.300 0.039 0.000 0.860 272 V CB 1.629 33.462 31.823 0.017 0.000 0.991 272 V HN 1.008 nan 8.190 nan 0.000 0.427 273 M N 7.214 126.828 119.600 0.024 0.000 2.146 273 M HA 0.612 5.092 4.480 -0.000 0.000 0.357 273 M C -0.803 175.496 176.300 -0.003 0.000 1.261 273 M CA -0.295 55.013 55.300 0.013 0.000 1.106 273 M CB 0.511 33.123 32.600 0.021 0.000 1.612 273 M HN 0.723 nan 8.290 nan 0.000 0.470 274 I N 1.957 122.518 120.570 -0.015 0.000 2.465 274 I HA 0.782 4.951 4.170 -0.000 0.000 0.291 274 I C 0.033 176.131 176.117 -0.030 0.000 1.014 274 I CA -0.626 60.654 61.300 -0.033 0.000 1.093 274 I CB 1.866 39.838 38.000 -0.048 0.000 1.267 274 I HN 0.737 nan 8.210 nan 0.000 0.431 275 G N 2.351 111.129 108.800 -0.036 0.000 2.535 275 G HA2 -0.043 3.916 3.960 -0.000 0.000 0.200 275 G HA3 -0.043 3.916 3.960 -0.000 0.000 0.200 275 G C 1.074 175.946 174.900 -0.046 0.000 1.388 275 G CA 0.796 45.874 45.100 -0.035 0.000 0.720 275 G HN 0.615 nan 8.290 nan 0.000 0.598 276 S N 0.370 116.039 115.700 -0.051 0.000 2.400 276 S HA -0.186 4.284 4.470 -0.000 0.000 0.234 276 S C 2.372 176.930 174.600 -0.069 0.000 1.049 276 S CA 1.729 59.894 58.200 -0.058 0.000 1.039 276 S CB -0.304 62.856 63.200 -0.067 0.000 0.856 276 S HN 0.152 nan 8.310 nan 0.000 0.465 277 I N 0.829 121.352 120.570 -0.079 0.000 2.493 277 I HA 0.017 4.187 4.170 -0.000 0.000 0.254 277 I C 1.749 177.823 176.117 -0.073 0.000 1.160 277 I CA 1.194 62.444 61.300 -0.083 0.000 1.445 277 I CB -0.202 37.745 38.000 -0.089 0.000 1.086 277 I HN 0.351 nan 8.210 nan 0.000 0.433 278 L N -1.008 120.178 121.223 -0.062 0.000 2.693 278 L HA 0.246 4.586 4.340 -0.000 0.000 0.235 278 L C 2.318 179.156 176.870 -0.053 0.000 1.127 278 L CA 0.309 55.113 54.840 -0.059 0.000 0.914 278 L CB -0.345 41.686 42.059 -0.046 0.000 1.193 278 L HN 0.096 nan 8.230 nan 0.000 0.502 279 A N 0.603 123.395 122.820 -0.048 0.000 1.940 279 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 279 A C 2.127 179.701 177.584 -0.017 0.000 1.176 279 A CA 1.898 53.916 52.037 -0.033 0.000 0.631 279 A CB -0.687 18.295 19.000 -0.030 0.000 0.814 279 A HN 0.412 nan 8.150 nan 0.000 0.446 280 G N -0.824 107.953 108.800 -0.038 0.000 3.088 280 G HA2 0.294 4.254 3.960 -0.000 0.000 0.217 280 G HA3 0.294 4.254 3.960 -0.000 0.000 0.217 280 G C 0.796 175.617 174.900 -0.131 0.000 1.159 280 G CA 0.705 45.784 45.100 -0.034 0.000 0.760 280 G HN 0.636 nan 8.290 nan 0.000 0.550 281 T N -1.728 112.743 114.554 -0.140 0.000 2.802 281 T HA 0.194 4.544 4.350 -0.000 0.000 0.305 281 T C 1.209 175.863 174.700 -0.076 0.000 1.053 281 T CA 0.205 62.186 62.100 -0.198 0.000 1.058 281 T CB 1.742 70.535 68.868 -0.125 0.000 0.988 281 T HN 0.048 nan 8.240 nan 0.000 0.539 282 E N 0.415 120.586 120.200 -0.048 0.000 2.110 282 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 282 E C 1.726 178.368 176.600 0.070 0.000 0.988 282 E CA 1.357 57.842 56.400 0.142 0.000 0.804 282 E CB -0.355 29.432 29.700 0.145 0.000 0.745 282 E HN 0.779 nan 8.360 nan 0.000 0.458 283 E N -0.092 120.114 120.200 0.010 0.000 2.516 283 E HA 0.085 4.435 4.350 -0.000 0.000 0.199 283 E C -0.031 176.557 176.600 -0.021 0.000 1.069 283 E CA 0.065 56.454 56.400 -0.018 0.000 0.876 283 E CB 0.117 29.797 29.700 -0.033 0.000 0.843 283 E HN -0.019 nan 8.360 nan 0.000 0.530 284 S N 0.465 116.169 115.700 0.007 0.000 2.580 284 S HA 0.094 4.564 4.470 -0.000 0.000 0.274 284 S C -1.658 172.960 174.600 0.030 0.000 1.329 284 S CA -1.513 56.695 58.200 0.012 0.000 1.036 284 S CB 0.728 63.943 63.200 0.024 0.000 0.919 284 S HN -0.085 nan 8.310 nan 0.000 0.515 285 P HA 0.039 nan 4.420 nan 0.000 0.219 285 P C 0.776 178.140 177.300 0.108 0.000 1.146 285 P CA 0.558 63.692 63.100 0.056 0.000 0.808 285 P CB -0.209 31.515 31.700 0.039 0.000 0.779 286 G N -0.301 108.578 108.800 0.131 0.000 2.570 286 G HA2 0.146 4.106 3.960 -0.000 0.000 0.276 286 G HA3 0.146 4.106 3.960 -0.000 0.000 0.276 286 G C -0.496 174.503 174.900 0.165 0.000 1.346 286 G CA -0.314 44.928 45.100 0.236 0.000 1.034 286 G HN 0.076 nan 8.290 nan 0.000 0.512 287 E N -0.536 119.749 120.200 0.143 0.000 2.238 287 E HA 0.248 4.598 4.350 -0.000 0.000 0.267 287 E C -0.539 176.088 176.600 0.044 0.000 0.887 287 E CA -0.720 55.715 56.400 0.058 0.000 0.769 287 E CB 2.145 31.846 29.700 0.001 0.000 1.187 287 E HN 0.267 nan 8.360 nan 0.000 0.416 288 K N 1.953 122.352 120.400 -0.001 0.000 2.448 288 K HA 0.047 4.367 4.320 -0.000 0.000 0.278 288 K C -0.192 176.394 176.600 -0.023 0.000 1.009 288 K CA 0.623 56.880 56.287 -0.049 0.000 0.995 288 K CB 0.565 32.971 32.500 -0.157 0.000 0.917 288 K HN 0.469 nan 8.250 nan 0.000 0.481 289 E N 3.446 123.655 120.200 0.015 0.000 2.287 289 E HA 0.149 4.499 4.350 -0.000 0.000 0.274 289 E C -1.801 174.855 176.600 0.093 0.000 0.896 289 E CA -0.764 55.662 56.400 0.043 0.000 0.788 289 E CB 1.215 30.950 29.700 0.059 0.000 1.244 289 E HN 0.262 nan 8.360 nan 0.000 0.408 290 L N 6.274 127.529 121.223 0.054 0.000 2.260 290 L HA 0.493 4.833 4.340 -0.000 0.000 0.289 290 L C -1.170 175.761 176.870 0.102 0.000 1.057 290 L CA -0.034 54.851 54.840 0.075 0.000 0.811 290 L CB 0.712 42.784 42.059 0.020 0.000 1.184 290 L HN 0.527 nan 8.230 nan 0.000 0.429 291 I N 6.121 126.807 120.570 0.194 0.000 2.410 291 I HA 0.520 4.690 4.170 -0.000 0.000 0.286 291 I C 1.009 177.217 176.117 0.151 0.000 1.009 291 I CA -0.021 61.361 61.300 0.137 0.000 1.111 291 I CB 1.316 39.342 38.000 0.043 0.000 1.262 291 I HN 0.819 nan 8.210 nan 0.000 0.443 292 G N 4.457 113.304 108.800 0.078 0.000 4.610 292 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.323 292 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.323 292 G C 0.407 175.340 174.900 0.056 0.000 1.377 292 G CA 1.062 46.201 45.100 0.065 0.000 1.023 292 G HN 0.673 nan 8.290 nan 0.000 0.755 293 D N -0.855 119.585 120.400 0.067 0.000 2.345 293 D HA 0.507 5.147 4.640 -0.000 0.000 0.290 293 D C 1.193 177.511 176.300 0.030 0.000 1.107 293 D CA 1.630 55.654 54.000 0.040 0.000 0.836 293 D CB 0.177 40.994 40.800 0.029 0.000 1.406 293 D HN 1.478 nan 8.370 nan 0.000 0.532 294 T N -1.102 113.481 114.554 0.048 0.000 2.929 294 T HA 0.607 4.957 4.350 -0.000 0.000 0.284 294 T C 0.121 174.780 174.700 -0.067 0.000 1.014 294 T CA -0.558 61.519 62.100 -0.038 0.000 1.051 294 T CB 1.973 70.773 68.868 -0.113 0.000 1.028 294 T HN 0.195 nan 8.240 nan 0.000 0.485 295 V N 2.575 122.395 119.914 -0.157 0.000 2.607 295 V HA 0.453 4.573 4.120 -0.000 0.000 0.289 295 V C -0.814 175.123 176.094 -0.262 0.000 1.053 295 V CA -0.536 61.688 62.300 -0.128 0.000 0.996 295 V CB 0.070 31.776 31.823 -0.195 0.000 0.995 295 V HN 0.883 nan 8.190 nan 0.000 0.476 296 Y N 1.819 122.142 120.300 0.039 0.000 2.693 296 Y HA 0.620 5.170 4.550 -0.000 0.000 0.331 296 Y C 0.174 176.124 175.900 0.083 0.000 1.092 296 Y CA -1.152 56.996 58.100 0.080 0.000 1.131 296 Y CB 1.824 40.318 38.460 0.056 0.000 1.318 296 Y HN 0.387 nan 8.280 nan 0.000 0.510 297 K N 0.595 121.174 120.400 0.298 0.000 2.316 297 K HA 0.390 4.710 4.320 -0.000 0.000 0.251 297 K C -1.568 175.191 176.600 0.265 0.000 0.934 297 K CA -0.846 55.580 56.287 0.230 0.000 0.802 297 K CB 2.357 34.989 32.500 0.219 0.000 1.171 297 K HN 0.670 nan 8.250 nan 0.000 0.426 335 V N -0.244 119.800 119.914 0.216 0.000 3.049 335 V HA 0.743 4.863 4.120 -0.000 0.000 0.309 335 V C -0.464 175.813 176.094 0.305 0.000 1.148 335 V CA -0.561 61.875 62.300 0.227 0.000 0.990 335 V CB 2.019 33.904 31.823 0.105 0.000 1.039 335 V HN 0.510 nan 8.190 nan 0.000 0.430 336 K N 3.230 123.748 120.400 0.197 0.000 2.448 336 K HA 0.263 4.582 4.320 -0.000 0.000 0.278 336 K C -0.582 176.004 176.600 -0.024 0.000 1.009 336 K CA 0.240 56.474 56.287 -0.088 0.000 0.995 336 K CB -0.119 32.303 32.500 -0.131 0.000 0.917 336 K HN 0.926 nan 8.250 nan 0.000 0.481 337 Y N 1.908 122.094 120.300 -0.190 0.000 2.569 337 Y HA 0.130 4.679 4.550 -0.000 0.000 0.332 337 Y C 0.955 176.802 175.900 -0.088 0.000 1.120 337 Y CA 0.372 58.411 58.100 -0.102 0.000 1.416 337 Y CB 0.885 39.286 38.460 -0.100 0.000 1.210 337 Y HN 0.723 nan 8.280 nan 0.000 0.528 338 K N 4.985 125.070 120.400 -0.524 0.000 2.387 338 K HA 0.296 4.616 4.320 -0.000 0.000 0.198 338 K C 0.991 177.279 176.600 -0.519 0.000 1.022 338 K CA 0.394 56.443 56.287 -0.397 0.000 1.128 338 K CB 0.120 32.474 32.500 -0.243 0.000 0.853 338 K HN 1.066 nan 8.250 nan 0.000 0.523 339 G N 1.652 109.815 108.800 -1.061 0.000 2.498 339 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.245 339 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.245 339 G C -0.778 173.878 174.900 -0.406 0.000 1.204 339 G CA -0.632 44.076 45.100 -0.654 0.000 0.933 339 G HN 0.168 nan 8.290 nan 0.000 0.574 340 E N 0.312 120.413 120.200 -0.165 0.000 2.366 340 E HA 0.280 4.630 4.350 -0.000 0.000 0.266 340 E C 1.539 178.079 176.600 -0.101 0.000 1.051 340 E CA -0.149 56.197 56.400 -0.090 0.000 0.884 340 E CB 1.187 30.864 29.700 -0.037 0.000 1.006 340 E HN 0.551 nan 8.360 nan 0.000 0.417 341 M N 2.619 122.175 119.600 -0.073 0.000 2.156 341 M HA -0.139 4.341 4.480 -0.000 0.000 0.264 341 M C 1.747 178.018 176.300 -0.049 0.000 1.067 341 M CA 1.557 56.818 55.300 -0.065 0.000 1.131 341 M CB 0.021 32.591 32.600 -0.049 0.000 1.368 341 M HN 0.559 nan 8.290 nan 0.000 0.416 342 E N -0.343 119.834 120.200 -0.037 0.000 2.118 342 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 342 E C 1.794 178.376 176.600 -0.029 0.000 0.992 342 E CA 1.426 57.809 56.400 -0.028 0.000 0.804 342 E CB -0.243 29.445 29.700 -0.020 0.000 0.741 342 E HN 0.690 nan 8.360 nan 0.000 0.458 343 G N -0.106 108.673 108.800 -0.035 0.000 2.421 343 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 343 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 343 G C 1.570 176.448 174.900 -0.037 0.000 1.143 343 G CA 0.660 45.740 45.100 -0.033 0.000 0.784 343 G HN 0.197 nan 8.290 nan 0.000 0.541 344 V N 0.571 120.457 119.914 -0.048 0.000 2.379 344 V HA -0.116 4.004 4.120 -0.000 0.000 0.245 344 V C 2.962 179.034 176.094 -0.037 0.000 1.044 344 V CA 1.257 63.528 62.300 -0.048 0.000 1.036 344 V CB -0.193 31.590 31.823 -0.066 0.000 0.664 344 V HN 0.230 nan 8.190 nan 0.000 0.453 345 V N -0.473 119.420 119.914 -0.035 0.000 2.427 345 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 345 V C 2.720 178.801 176.094 -0.022 0.000 1.051 345 V CA 2.789 65.072 62.300 -0.028 0.000 1.048 345 V CB -1.349 30.458 31.823 -0.026 0.000 0.666 345 V HN 0.733 nan 8.190 nan 0.000 0.456 346 Y N -0.589 119.698 120.300 -0.021 0.000 2.224 346 Y HA -0.279 4.271 4.550 -0.000 0.000 0.289 346 Y C 2.550 178.442 175.900 -0.014 0.000 1.146 346 Y CA 2.143 60.233 58.100 -0.017 0.000 1.182 346 Y CB -0.613 37.837 38.460 -0.016 0.000 0.983 346 Y HN 0.342 nan 8.280 nan 0.000 0.524 347 Q N 0.270 120.062 119.800 -0.014 0.000 2.119 347 Q HA -0.142 4.198 4.340 -0.000 0.000 0.201 347 Q C 2.259 178.256 176.000 -0.005 0.000 0.972 347 Q CA 1.628 57.426 55.803 -0.008 0.000 0.847 347 Q CB -0.330 28.403 28.738 -0.008 0.000 0.903 347 Q HN 0.813 nan 8.270 nan 0.000 0.433 348 L N -0.385 120.831 121.223 -0.011 0.000 2.027 348 L HA -0.152 4.188 4.340 -0.000 0.000 0.206 348 L C 2.568 179.432 176.870 -0.010 0.000 1.074 348 L CA 0.750 55.582 54.840 -0.012 0.000 0.745 348 L CB -0.578 41.468 42.059 -0.023 0.000 0.898 348 L HN 0.000 nan 8.230 nan 0.000 0.433 349 V N 0.426 120.333 119.914 -0.012 0.000 2.295 349 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 349 V C 2.616 178.706 176.094 -0.007 0.000 1.049 349 V CA 2.106 64.400 62.300 -0.011 0.000 1.024 349 V CB -1.184 30.631 31.823 -0.013 0.000 0.648 349 V HN 0.575 nan 8.190 nan 0.000 0.447 350 G N -0.295 108.502 108.800 -0.005 0.000 2.432 350 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.219 350 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.219 350 G C 1.582 176.488 174.900 0.010 0.000 1.135 350 G CA 0.878 45.977 45.100 -0.001 0.000 0.767 350 G HN 0.593 nan 8.290 nan 0.000 0.550 351 G N 0.564 109.372 108.800 0.012 0.000 2.421 351 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.217 351 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.217 351 G C 1.683 176.602 174.900 0.031 0.000 1.143 351 G CA 0.922 46.036 45.100 0.024 0.000 0.784 351 G HN 0.398 nan 8.290 nan 0.000 0.541 352 L N 0.426 121.659 121.223 0.017 0.000 2.072 352 L HA 0.208 4.548 4.340 -0.000 0.000 0.205 352 L C 2.804 179.687 176.870 0.021 0.000 1.079 352 L CA 1.345 56.195 54.840 0.017 0.000 0.752 352 L CB -0.408 41.653 42.059 0.003 0.000 0.906 352 L HN 0.088 nan 8.230 nan 0.000 0.436 353 R N -1.123 119.383 120.500 0.010 0.000 2.092 353 R HA -0.119 4.221 4.340 -0.000 0.000 0.231 353 R C 2.499 178.805 176.300 0.011 0.000 1.119 353 R CA 1.294 57.394 56.100 -0.001 0.000 0.970 353 R CB -0.634 29.658 30.300 -0.013 0.000 0.864 353 R HN 0.444 nan 8.270 nan 0.000 0.440 354 S N 0.382 116.105 115.700 0.037 0.000 2.368 354 S HA -0.200 4.270 4.470 -0.000 0.000 0.225 354 S C 2.205 176.927 174.600 0.202 0.000 1.030 354 S CA 1.417 59.665 58.200 0.079 0.000 0.999 354 S CB -0.394 62.876 63.200 0.117 0.000 0.844 354 S HN 0.577 nan 8.310 nan 0.000 0.459 355 C N 1.458 120.864 119.300 0.176 0.000 2.432 355 C HA 0.054 4.514 4.460 -0.000 0.000 0.277 355 C C 2.623 177.711 174.990 0.163 0.000 1.249 355 C CA 1.303 60.436 59.018 0.192 0.000 1.725 355 C CB -1.427 26.367 27.740 0.090 0.000 2.028 355 C HN 0.699 nan 8.230 nan 0.000 0.477 356 M N 0.808 120.457 119.600 0.081 0.000 2.394 356 M HA 0.064 4.544 4.480 -0.000 0.000 0.264 356 M C 2.207 178.517 176.300 0.016 0.000 1.073 356 M CA 1.421 56.746 55.300 0.041 0.000 1.111 356 M CB -0.542 32.059 32.600 0.001 0.000 1.401 356 M HN 0.653 nan 8.290 nan 0.000 0.448 357 G N -0.668 108.130 108.800 -0.003 0.000 2.408 357 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.217 357 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.217 357 G C 1.188 176.019 174.900 -0.114 0.000 1.150 357 G CA 0.563 45.607 45.100 -0.093 0.000 0.776 357 G HN 0.380 nan 8.290 nan 0.000 0.542 358 Y N -0.366 119.919 120.300 -0.025 0.000 2.293 358 Y HA 0.078 4.628 4.550 -0.000 0.000 0.291 358 Y C 2.217 178.112 175.900 -0.009 0.000 1.137 358 Y CA 0.480 58.570 58.100 -0.015 0.000 1.202 358 Y CB 0.141 38.601 38.460 -0.001 0.000 0.990 358 Y HN 0.084 nan 8.280 nan 0.000 0.537 359 L N -0.928 120.383 121.223 0.146 0.000 2.628 359 L HA 0.269 4.609 4.340 -0.000 0.000 0.229 359 L C 1.467 178.363 176.870 0.043 0.000 1.137 359 L CA 0.657 55.555 54.840 0.096 0.000 0.909 359 L CB -0.353 41.765 42.059 0.097 0.000 1.137 359 L HN 0.242 nan 8.230 nan 0.000 0.470 360 G N -0.267 108.530 108.800 -0.004 0.000 2.305 360 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.287 360 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.287 360 G C 0.217 175.098 174.900 -0.032 0.000 1.036 360 G CA 0.549 45.615 45.100 -0.056 0.000 0.887 360 G HN 0.330 nan 8.290 nan 0.000 0.505 361 S N -0.560 115.127 115.700 -0.021 0.000 2.449 361 S HA 0.687 5.157 4.470 -0.000 0.000 0.310 361 S C 1.107 175.681 174.600 -0.044 0.000 1.096 361 S CA 0.161 58.346 58.200 -0.025 0.000 1.095 361 S CB 1.860 65.050 63.200 -0.016 0.000 1.007 361 S HN 1.160 nan 8.310 nan 0.000 0.474 362 A N 2.605 125.396 122.820 -0.048 0.000 2.123 362 A HA 0.331 4.651 4.320 -0.000 0.000 0.214 362 A C 1.008 178.551 177.584 -0.068 0.000 1.152 362 A CA 0.505 52.510 52.037 -0.053 0.000 0.728 362 A CB -0.108 18.865 19.000 -0.045 0.000 0.814 362 A HN 0.846 nan 8.150 nan 0.000 0.464 363 S N -2.200 113.447 115.700 -0.089 0.000 2.638 363 S HA 0.541 5.011 4.470 -0.000 0.000 0.274 363 S C 0.540 175.016 174.600 -0.208 0.000 1.157 363 S CA -0.501 57.619 58.200 -0.134 0.000 0.826 363 S CB 0.411 63.533 63.200 -0.130 0.000 1.139 363 S HN -0.021 nan 8.310 nan 0.000 0.474 364 I N 1.074 121.456 120.570 -0.313 0.000 2.361 364 I HA -0.104 4.066 4.170 -0.000 0.000 0.251 364 I C 2.414 178.027 176.117 -0.841 0.000 1.133 364 I CA 1.338 62.303 61.300 -0.560 0.000 1.413 364 I CB -1.575 36.035 38.000 -0.651 0.000 1.073 364 I HN 0.724 nan 8.210 nan 0.000 0.424 365 E N 1.192 121.037 120.200 -0.593 0.000 2.051 365 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 365 E C 2.037 178.564 176.600 -0.121 0.000 0.991 365 E CA 1.158 57.347 56.400 -0.351 0.000 0.799 365 E CB -0.142 29.460 29.700 -0.163 0.000 0.748 365 E HN 0.578 nan 8.360 nan 0.000 0.449 366 E N 0.365 120.502 120.200 -0.105 0.000 2.204 366 E HA -0.148 4.201 4.350 -0.000 0.000 0.194 366 E C 2.153 178.753 176.600 0.000 0.000 0.989 366 E CA 0.242 56.627 56.400 -0.025 0.000 0.824 366 E CB -0.053 29.630 29.700 -0.027 0.000 0.756 366 E HN 0.042 nan 8.360 nan 0.000 0.477 367 L N 0.233 121.418 121.223 -0.064 0.000 2.056 367 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 367 L C 1.829 178.792 176.870 0.155 0.000 1.078 367 L CA 1.409 56.251 54.840 0.002 0.000 0.749 367 L CB -0.354 41.663 42.059 -0.071 0.000 0.901 367 L HN 0.219 nan 8.230 nan 0.000 0.433 368 W N -0.046 121.279 121.300 0.043 0.000 2.425 368 W HA -0.111 4.549 4.660 0.000 0.000 0.277 368 W C 2.596 179.140 176.519 0.040 0.000 1.231 368 W CA 0.933 58.305 57.345 0.045 0.000 1.248 368 W CB -0.710 28.773 29.460 0.037 0.000 1.117 368 W HN 0.234 nan 8.180 nan 0.000 0.568 369 K N 0.270 120.816 120.400 0.244 0.000 2.137 369 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 369 K C 1.707 178.375 176.600 0.114 0.000 1.052 369 K CA 0.992 57.372 56.287 0.154 0.000 0.961 369 K CB 0.106 32.674 32.500 0.113 0.000 0.741 369 K HN -0.079 nan 8.250 nan 0.000 0.452 370 K N 0.175 120.640 120.400 0.108 0.000 2.355 370 K HA 0.079 4.399 4.320 -0.000 0.000 0.198 370 K C 0.052 176.709 176.600 0.095 0.000 1.039 370 K CA -0.049 56.291 56.287 0.088 0.000 1.075 370 K CB 1.146 33.692 32.500 0.076 0.000 0.870 370 K HN 0.051 nan 8.250 nan 0.000 0.540 371 S N 1.282 117.055 115.700 0.122 0.000 2.564 371 S HA 0.304 4.774 4.470 -0.000 0.000 0.278 371 S C 0.106 174.776 174.600 0.117 0.000 1.333 371 S CA -0.703 57.579 58.200 0.136 0.000 1.048 371 S CB 1.176 64.486 63.200 0.184 0.000 0.900 371 S HN 0.166 nan 8.310 nan 0.000 0.505 372 S N 1.304 117.069 115.700 0.108 0.000 2.618 372 S HA 0.803 5.273 4.470 -0.000 0.000 0.277 372 S C -1.163 173.508 174.600 0.118 0.000 1.138 372 S CA -1.048 57.175 58.200 0.039 0.000 0.844 372 S CB 0.933 64.118 63.200 -0.025 0.000 1.127 372 S HN 1.267 nan 8.310 nan 0.000 0.474 373 Y N -0.982 119.337 120.300 0.033 0.000 2.588 373 Y HA 0.828 5.378 4.550 -0.000 0.000 0.343 373 Y C -0.797 175.114 175.900 0.018 0.000 1.065 373 Y CA -1.541 56.575 58.100 0.027 0.000 1.038 373 Y CB 0.845 39.325 38.460 0.033 0.000 1.297 373 Y HN 0.746 nan 8.280 nan 0.000 0.467 374 V N -1.152 118.890 119.914 0.214 0.000 2.975 374 V HA 0.625 4.745 4.120 -0.000 0.000 0.318 374 V C -0.519 175.692 176.094 0.195 0.000 1.077 374 V CA -1.146 61.234 62.300 0.133 0.000 1.000 374 V CB 1.758 33.622 31.823 0.068 0.000 1.066 374 V HN 0.894 nan 8.190 nan 0.000 0.452 375 E N 2.241 122.518 120.200 0.129 0.000 2.197 375 E HA 0.573 4.923 4.350 -0.000 0.000 0.281 375 E C -0.989 175.648 176.600 0.062 0.000 0.995 375 E CA -0.609 55.854 56.400 0.106 0.000 0.808 375 E CB 1.644 31.398 29.700 0.089 0.000 1.093 375 E HN 0.549 nan 8.360 nan 0.000 0.394 376 I N 1.456 122.056 120.570 0.049 0.000 2.693 376 I HA 0.262 4.431 4.170 -0.000 0.000 0.303 376 I C 0.898 177.030 176.117 0.025 0.000 1.025 376 I CA -0.828 60.491 61.300 0.032 0.000 1.086 376 I CB 1.262 39.278 38.000 0.027 0.000 1.268 376 I HN 0.539 nan 8.210 nan 0.000 0.440 377 T N -0.644 113.921 114.554 0.019 0.000 2.810 377 T HA 0.307 4.657 4.350 -0.000 0.000 0.277 377 T C 1.297 176.007 174.700 0.015 0.000 0.973 377 T CA 0.177 62.287 62.100 0.016 0.000 0.949 377 T CB 1.044 69.919 68.868 0.013 0.000 1.075 377 T HN 0.774 nan 8.240 nan 0.000 0.537 378 T N -0.399 114.163 114.554 0.014 0.000 2.643 378 T HA 0.131 4.481 4.350 -0.000 0.000 0.256 378 T C 1.134 175.842 174.700 0.012 0.000 1.061 378 T CA 0.536 62.645 62.100 0.015 0.000 1.163 378 T CB -0.660 68.218 68.868 0.016 0.000 0.865 378 T HN 0.543 nan 8.240 nan 0.000 0.407 379 S N 0.000 115.706 115.700 0.010 0.000 2.498 379 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 379 S CA 0.000 58.204 58.200 0.007 0.000 1.107 379 S CB 0.000 63.204 63.200 0.007 0.000 0.593 379 S HN 0.000 nan 8.310 nan 0.000 0.517