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 3khd_1_D DATA FIRST_RESID 23 DATA SEQUENCE SMQSAANITL RQILEPNNVN LRSKKTHIVC TLGPACKSVE TLVKLIDAGM DATA SEQUENCE DICRFNXXXX SHEDHKEMFN NVLKAQELRX XCLLGMLLDT KGPXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXP IISEKDKNDI DATA SEQUENCE LNFAIPMXCN FIAASFIQSA DDVRLIRNLL GPRGRHIKII PKIENIEGII DATA SEQUENCE HFDKILAESD GIMIARGDLG MEISPEKVFL AQKLMISKCN LQGKPIITAT DATA SEQUENCE QMLESMTKNP RPTRAEVTDV ANAVLDGTDC VMLSGETAXG KFPVEAVTIM DATA SEQUENCE SKICLEAEAC IDYKLLYQSL VNAIETPISV QEAVARSAVE TAESIQASLI DATA SEQUENCE IALTETGYTA RLIAKYKPSC TILALSASDS TVKCLNVHRG VTCIKVGSFX DATA SEQUENCE XTDIVIRNAI EIAKQRNMAK VGDSVIAIHG IKXXXXXXTN LMKVVQIE 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 23 S HA 0.000 nan 4.470 nan 0.000 0.327 23 S C 0.000 174.590 174.600 -0.017 0.000 1.055 23 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 23 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 24 M N 0.840 120.433 119.600 -0.012 0.000 2.108 24 M HA -0.162 4.318 4.480 0.000 0.000 0.257 24 M C 2.170 178.465 176.300 -0.008 0.000 1.071 24 M CA 2.422 57.716 55.300 -0.010 0.000 1.093 24 M CB -1.600 30.996 32.600 -0.007 0.000 1.345 24 M HN 0.963 nan 8.290 nan 0.000 0.403 25 Q N -0.009 119.789 119.800 -0.004 0.000 2.049 25 Q HA -0.015 4.325 4.340 0.000 0.000 0.198 25 Q C 2.226 178.225 176.000 -0.002 0.000 0.971 25 Q CA 2.597 58.400 55.803 -0.001 0.000 0.833 25 Q CB -0.498 28.242 28.738 0.004 0.000 0.896 25 Q HN 0.580 nan 8.270 nan 0.000 0.434 26 S N 0.046 115.743 115.700 -0.004 0.000 2.359 26 S HA -0.126 4.344 4.470 0.000 0.000 0.224 26 S C 2.027 176.621 174.600 -0.009 0.000 1.035 26 S CA 1.916 60.112 58.200 -0.006 0.000 1.018 26 S CB -0.825 62.364 63.200 -0.018 0.000 0.876 26 S HN 0.503 nan 8.310 nan 0.000 0.448 27 A N 0.639 123.450 122.820 -0.014 0.000 1.970 27 A HA 0.525 4.845 4.320 0.000 0.000 0.216 27 A C 2.426 180.004 177.584 -0.011 0.000 1.170 27 A CA 1.497 53.525 52.037 -0.015 0.000 0.645 27 A CB -0.706 18.282 19.000 -0.020 0.000 0.816 27 A HN 0.990 nan 8.150 nan 0.000 0.447 28 A N -0.300 122.514 122.820 -0.009 0.000 2.167 28 A HA -0.009 4.311 4.320 0.000 0.000 0.214 28 A C 1.438 179.020 177.584 -0.004 0.000 1.151 28 A CA 1.061 53.094 52.037 -0.007 0.000 0.735 28 A CB -0.326 18.670 19.000 -0.006 0.000 0.802 28 A HN 0.449 nan 8.150 nan 0.000 0.467 29 N N -0.194 118.505 118.700 -0.002 0.000 2.280 29 N HA 0.178 4.918 4.740 0.000 0.000 0.192 29 N C 0.007 175.518 175.510 0.001 0.000 1.109 29 N CA -0.028 53.022 53.050 0.001 0.000 0.855 29 N CB -0.041 38.449 38.487 0.004 0.000 0.974 29 N HN 0.462 nan 8.380 nan 0.000 0.482 30 I N 2.090 122.658 120.570 -0.002 0.000 2.742 30 I HA -0.110 4.060 4.170 0.000 0.000 0.287 30 I C 0.931 177.047 176.117 -0.002 0.000 1.186 30 I CA 0.332 61.630 61.300 -0.003 0.000 1.417 30 I CB 0.085 38.081 38.000 -0.007 0.000 1.377 30 I HN 0.072 nan 8.210 nan 0.000 0.556 31 T N 3.795 118.348 114.554 -0.000 0.000 2.899 31 T HA 0.360 4.710 4.350 0.000 0.000 0.284 31 T C 1.219 175.918 174.700 -0.002 0.000 1.004 31 T CA -0.885 61.215 62.100 -0.000 0.000 1.043 31 T CB 1.425 70.293 68.868 0.001 0.000 1.013 31 T HN 0.443 nan 8.240 nan 0.000 0.518 32 L N 0.520 121.742 121.223 -0.002 0.000 2.131 32 L HA -0.050 4.290 4.340 0.000 0.000 0.210 32 L C 3.587 180.455 176.870 -0.003 0.000 1.092 32 L CA 1.605 56.443 54.840 -0.003 0.000 0.759 32 L CB -1.027 41.030 42.059 -0.003 0.000 0.903 32 L HN 0.941 nan 8.230 nan 0.000 0.435 33 R N 0.217 120.716 120.500 -0.002 0.000 2.073 33 R HA -0.209 4.131 4.340 0.000 0.000 0.234 33 R C 1.977 178.276 176.300 -0.001 0.000 1.134 33 R CA 1.861 57.960 56.100 -0.001 0.000 0.952 33 R CB -1.364 28.936 30.300 -0.000 0.000 0.850 33 R HN 0.469 nan 8.270 nan 0.000 0.433 34 Q N -0.431 119.369 119.800 -0.001 0.000 2.181 34 Q HA -0.032 4.308 4.340 0.000 0.000 0.205 34 Q C 2.160 178.158 176.000 -0.003 0.000 0.980 34 Q CA 1.805 57.607 55.803 -0.001 0.000 0.862 34 Q CB -0.189 28.549 28.738 0.000 0.000 0.905 34 Q HN 0.709 nan 8.270 nan 0.000 0.429 35 I N -0.819 119.748 120.570 -0.005 0.000 2.585 35 I HA -0.150 4.020 4.170 0.000 0.000 0.254 35 I C 1.643 177.756 176.117 -0.007 0.000 1.129 35 I CA 0.685 61.981 61.300 -0.007 0.000 1.455 35 I CB 0.186 38.182 38.000 -0.007 0.000 1.111 35 I HN 0.134 nan 8.210 nan 0.000 0.433 36 L N -0.603 120.617 121.223 -0.006 0.000 2.425 36 L HA 0.183 4.523 4.340 0.000 0.000 0.215 36 L C 0.391 177.257 176.870 -0.006 0.000 1.065 36 L CA 0.200 55.036 54.840 -0.006 0.000 0.842 36 L CB 0.094 42.150 42.059 -0.006 0.000 1.033 36 L HN -0.002 nan 8.230 nan 0.000 0.474 37 E N 0.541 120.739 120.200 -0.005 0.000 2.216 37 E HA 0.304 4.654 4.350 0.000 0.000 0.279 37 E C -2.259 174.339 176.600 -0.005 0.000 0.997 37 E CA -1.889 54.508 56.400 -0.005 0.000 0.817 37 E CB 0.952 30.650 29.700 -0.003 0.000 1.096 37 E HN -0.103 nan 8.360 nan 0.000 0.393 38 P HA 0.104 nan 4.420 nan 0.000 0.271 38 P C -0.881 176.417 177.300 -0.003 0.000 1.218 38 P CA -0.341 62.756 63.100 -0.005 0.000 0.780 38 P CB 0.496 32.192 31.700 -0.007 0.000 0.901 39 N N 2.000 120.698 118.700 -0.002 0.000 2.406 39 N HA 0.093 4.833 4.740 0.000 0.000 0.251 39 N C 0.233 175.744 175.510 0.001 0.000 1.069 39 N CA -0.053 52.997 53.050 0.001 0.000 0.947 39 N CB -0.181 38.307 38.487 0.002 0.000 1.111 39 N HN 0.196 nan 8.380 nan 0.000 0.497 40 N N 2.257 120.958 118.700 0.002 0.000 2.279 40 N HA 0.080 4.820 4.740 0.000 0.000 0.226 40 N C -0.571 174.941 175.510 0.004 0.000 1.126 40 N CA -0.017 53.034 53.050 0.002 0.000 0.846 40 N CB 0.468 38.955 38.487 0.001 0.000 1.050 40 N HN 0.238 nan 8.380 nan 0.000 0.502 41 V N 1.204 121.122 119.914 0.006 0.000 2.924 41 V HA 0.011 4.131 4.120 0.000 0.000 0.305 41 V C 1.137 177.236 176.094 0.009 0.000 1.073 41 V CA -0.733 61.572 62.300 0.008 0.000 1.098 41 V CB 0.961 32.791 31.823 0.011 0.000 1.000 41 V HN 0.297 nan 8.190 nan 0.000 0.484 42 N N 1.880 120.587 118.700 0.011 0.000 2.492 42 N HA 0.081 4.821 4.740 0.000 0.000 0.262 42 N C 0.924 176.444 175.510 0.017 0.000 1.202 42 N CA -0.213 52.844 53.050 0.013 0.000 0.926 42 N CB 0.896 39.391 38.487 0.013 0.000 1.078 42 N HN 0.599 nan 8.380 nan 0.000 0.454 43 L N 3.042 124.275 121.223 0.017 0.000 2.265 43 L HA -0.172 4.168 4.340 0.000 0.000 0.215 43 L C 2.679 179.568 176.870 0.032 0.000 1.117 43 L CA 1.141 55.994 54.840 0.021 0.000 0.782 43 L CB -0.486 41.582 42.059 0.016 0.000 0.914 43 L HN 0.602 nan 8.230 nan 0.000 0.441 44 R N 0.093 120.613 120.500 0.032 0.000 2.299 44 R HA 0.219 4.560 4.340 0.000 0.000 0.197 44 R C 2.029 178.364 176.300 0.058 0.000 0.971 44 R CA 1.031 57.158 56.100 0.045 0.000 1.030 44 R CB -1.389 28.928 30.300 0.030 0.000 0.932 44 R HN 0.531 nan 8.270 nan 0.000 0.477 45 S N 1.600 117.327 115.700 0.045 0.000 2.593 45 S HA 0.105 4.575 4.470 0.000 0.000 0.217 45 S C 1.128 175.755 174.600 0.046 0.000 0.966 45 S CA 0.298 58.524 58.200 0.043 0.000 0.914 45 S CB -0.330 62.886 63.200 0.027 0.000 0.776 45 S HN 0.798 nan 8.310 nan 0.000 0.523 46 K N 0.631 121.062 120.400 0.051 0.000 2.276 46 K HA 0.222 4.542 4.320 0.000 0.000 0.259 46 K C 0.067 176.677 176.600 0.017 0.000 1.001 46 K CA -0.531 55.778 56.287 0.036 0.000 0.927 46 K CB 0.677 33.197 32.500 0.034 0.000 0.969 46 K HN -0.151 nan 8.250 nan 0.000 0.490 47 K N 0.794 121.177 120.400 -0.028 0.000 2.168 47 K HA 0.028 4.348 4.320 0.000 0.000 0.201 47 K C 0.262 176.678 176.600 -0.308 0.000 1.049 47 K CA 0.777 56.998 56.287 -0.111 0.000 0.974 47 K CB -0.065 32.423 32.500 -0.019 0.000 0.792 47 K HN 0.672 nan 8.250 nan 0.000 0.463 48 T N 2.664 117.112 114.554 -0.178 0.000 2.779 48 T HA 0.127 4.477 4.350 0.000 0.000 0.296 48 T C -0.108 174.514 174.700 -0.130 0.000 0.938 48 T CA 0.041 62.035 62.100 -0.178 0.000 1.119 48 T CB 0.183 69.008 68.868 -0.072 0.000 0.891 48 T HN 0.138 nan 8.240 nan 0.000 0.526 49 H N 1.541 120.609 119.070 -0.003 0.000 2.481 49 H HA 0.475 5.031 4.556 0.000 0.000 0.339 49 H C 0.112 175.424 175.328 -0.026 0.000 1.131 49 H CA -0.910 55.132 56.048 -0.010 0.000 1.301 49 H CB 0.980 30.737 29.762 -0.008 0.000 1.476 49 H HN 0.464 nan 8.280 nan 0.000 0.529 50 I N 2.809 123.448 120.570 0.115 0.000 2.377 50 I HA 0.166 4.336 4.170 0.000 0.000 0.293 50 I C -0.501 175.620 176.117 0.006 0.000 0.987 50 I CA -0.824 60.498 61.300 0.038 0.000 1.185 50 I CB 1.615 39.630 38.000 0.025 0.000 1.341 50 I HN 0.244 nan 8.210 nan 0.000 0.455 51 V N 5.638 125.542 119.914 -0.017 0.000 2.350 51 V HA 0.238 4.358 4.120 0.000 0.000 0.276 51 V C -0.283 175.786 176.094 -0.042 0.000 1.028 51 V CA -0.414 61.863 62.300 -0.039 0.000 0.860 51 V CB 1.066 32.857 31.823 -0.054 0.000 0.990 51 V HN 0.807 nan 8.190 nan 0.000 0.453 52 C N 3.985 123.250 119.300 -0.059 0.000 2.298 52 C HA 0.582 5.042 4.460 0.000 0.000 0.323 52 C C 0.944 175.874 174.990 -0.101 0.000 1.284 52 C CA -0.854 58.124 59.018 -0.066 0.000 1.577 52 C CB 0.720 28.422 27.740 -0.064 0.000 2.249 52 C HN 0.946 nan 8.230 nan 0.000 0.497 53 T N 2.089 116.596 114.554 -0.077 0.000 2.884 53 T HA 0.529 4.879 4.350 0.000 0.000 0.298 53 T C -0.438 174.203 174.700 -0.098 0.000 0.998 53 T CA -0.288 61.760 62.100 -0.087 0.000 1.124 53 T CB 0.251 69.097 68.868 -0.036 0.000 0.931 53 T HN 0.510 nan 8.240 nan 0.000 0.531 54 L N 3.127 124.266 121.223 -0.140 0.000 2.307 54 L HA 0.755 5.096 4.340 0.000 0.000 0.282 54 L C 0.951 177.806 176.870 -0.024 0.000 1.051 54 L CA -0.499 54.271 54.840 -0.115 0.000 0.804 54 L CB 1.279 43.205 42.059 -0.221 0.000 1.197 54 L HN 1.056 nan 8.230 nan 0.000 0.431 55 G N 1.714 110.505 108.800 -0.014 0.000 2.706 55 G HA2 0.396 4.356 3.960 0.000 0.000 0.307 55 G HA3 0.396 4.356 3.960 0.000 0.000 0.307 55 G C -2.614 172.286 174.900 -0.001 0.000 1.307 55 G CA -0.514 44.589 45.100 0.005 0.000 0.790 55 G HN 0.295 nan 8.290 nan 0.000 0.503 56 P HA -0.046 nan 4.420 nan 0.000 0.217 56 P C 1.916 179.210 177.300 -0.011 0.000 1.148 56 P CA 2.252 65.348 63.100 -0.007 0.000 0.828 56 P CB 0.156 31.849 31.700 -0.011 0.000 0.783 57 A N -1.524 121.287 122.820 -0.016 0.000 2.014 57 A HA -0.131 4.189 4.320 0.000 0.000 0.218 57 A C 2.111 179.688 177.584 -0.012 0.000 1.163 57 A CA 1.261 53.287 52.037 -0.019 0.000 0.652 57 A CB -1.488 17.497 19.000 -0.026 0.000 0.808 57 A HN 0.244 nan 8.150 nan 0.000 0.449 58 C N -1.139 118.153 119.300 -0.013 0.000 2.563 58 C HA 0.251 4.711 4.460 0.000 0.000 0.268 58 C C 3.049 178.035 174.990 -0.005 0.000 1.365 58 C CA 0.598 59.607 59.018 -0.015 0.000 1.754 58 C CB -0.905 26.816 27.740 -0.032 0.000 1.932 58 C HN 0.755 nan 8.230 nan 0.000 0.536 59 K N 1.880 122.281 120.400 0.001 0.000 2.023 59 K HA -0.257 4.063 4.320 0.000 0.000 0.227 59 K C 1.235 177.843 176.600 0.014 0.000 1.054 59 K CA 2.263 58.557 56.287 0.012 0.000 0.977 59 K CB -1.700 30.806 32.500 0.010 0.000 0.733 59 K HN 0.789 nan 8.250 nan 0.000 0.451 60 S N -0.882 114.824 115.700 0.010 0.000 2.563 60 S HA 0.387 4.857 4.470 0.000 0.000 0.284 60 S C 1.620 176.226 174.600 0.011 0.000 1.331 60 S CA 0.076 58.283 58.200 0.011 0.000 1.047 60 S CB 0.858 64.063 63.200 0.009 0.000 0.859 60 S HN 1.285 nan 8.310 nan 0.000 0.514 61 V N 1.501 121.423 119.914 0.014 0.000 2.626 61 V HA 0.019 4.139 4.120 0.000 0.000 0.252 61 V C 2.803 178.902 176.094 0.008 0.000 1.067 61 V CA 2.522 64.829 62.300 0.012 0.000 1.081 61 V CB -2.107 29.726 31.823 0.016 0.000 0.686 61 V HN 1.103 nan 8.190 nan 0.000 0.468 62 E N 0.863 121.068 120.200 0.009 0.000 2.028 62 E HA -0.241 4.109 4.350 0.000 0.000 0.191 62 E C 2.332 178.937 176.600 0.007 0.000 0.988 62 E CA 2.307 58.712 56.400 0.008 0.000 0.799 62 E CB -1.544 28.162 29.700 0.010 0.000 0.755 62 E HN 0.975 nan 8.360 nan 0.000 0.447 63 T N -1.030 113.529 114.554 0.008 0.000 2.915 63 T HA 0.002 4.352 4.350 0.000 0.000 0.269 63 T C 1.978 176.679 174.700 0.001 0.000 1.071 63 T CA 1.226 63.331 62.100 0.008 0.000 1.132 63 T CB -0.130 68.743 68.868 0.009 0.000 0.878 63 T HN 0.178 nan 8.240 nan 0.000 0.479 64 L N 0.850 122.072 121.223 -0.003 0.000 2.179 64 L HA 0.216 4.556 4.340 0.000 0.000 0.208 64 L C 2.575 179.438 176.870 -0.012 0.000 1.096 64 L CA 0.898 55.731 54.840 -0.012 0.000 0.779 64 L CB -0.387 41.664 42.059 -0.014 0.000 0.922 64 L HN 0.140 nan 8.230 nan 0.000 0.443 65 V N -0.740 119.172 119.914 -0.005 0.000 2.379 65 V HA -0.246 3.874 4.120 0.000 0.000 0.245 65 V C 2.397 178.490 176.094 -0.001 0.000 1.044 65 V CA 1.530 63.828 62.300 -0.003 0.000 1.036 65 V CB -0.514 31.310 31.823 0.001 0.000 0.664 65 V HN 0.404 nan 8.190 nan 0.000 0.453 66 K N -0.255 120.146 120.400 0.002 0.000 2.283 66 K HA -0.035 4.285 4.320 0.000 0.000 0.202 66 K C 2.002 178.604 176.600 0.003 0.000 1.048 66 K CA 0.998 57.288 56.287 0.005 0.000 0.948 66 K CB -0.152 32.353 32.500 0.009 0.000 0.742 66 K HN 0.391 nan 8.250 nan 0.000 0.458 67 L N 0.486 121.708 121.223 -0.002 0.000 2.109 67 L HA -0.117 4.223 4.340 0.000 0.000 0.207 67 L C 2.201 179.067 176.870 -0.008 0.000 1.086 67 L CA 0.867 55.704 54.840 -0.006 0.000 0.760 67 L CB -0.307 41.743 42.059 -0.015 0.000 0.910 67 L HN 0.143 nan 8.230 nan 0.000 0.437 68 I N -0.052 120.512 120.570 -0.011 0.000 2.179 68 I HA -0.313 3.857 4.170 0.000 0.000 0.242 68 I C 2.070 178.186 176.117 -0.002 0.000 1.088 68 I CA 1.355 62.649 61.300 -0.010 0.000 1.357 68 I CB -0.383 37.609 38.000 -0.012 0.000 1.051 68 I HN 0.272 nan 8.210 nan 0.000 0.409 69 D N 0.975 121.375 120.400 0.000 0.000 2.218 69 D HA -0.122 4.518 4.640 0.000 0.000 0.204 69 D C 2.131 178.435 176.300 0.007 0.000 0.976 69 D CA 1.411 55.413 54.000 0.004 0.000 0.853 69 D CB 0.033 40.835 40.800 0.004 0.000 0.939 69 D HN 0.383 nan 8.370 nan 0.000 0.481 70 A N -0.046 122.777 122.820 0.006 0.000 2.119 70 A HA 0.307 4.627 4.320 0.000 0.000 0.216 70 A C 1.632 179.224 177.584 0.012 0.000 1.152 70 A CA 1.319 53.361 52.037 0.008 0.000 0.708 70 A CB 0.138 19.142 19.000 0.008 0.000 0.805 70 A HN 0.276 nan 8.150 nan 0.000 0.460 71 G N -1.507 107.300 108.800 0.012 0.000 2.188 71 G HA2 -0.090 3.870 3.960 0.000 0.000 0.112 71 G HA3 -0.090 3.870 3.960 0.000 0.000 0.112 71 G C -0.051 174.861 174.900 0.019 0.000 1.048 71 G CA -0.005 45.108 45.100 0.023 0.000 0.720 71 G HN 0.486 nan 8.290 nan 0.000 0.487 72 M N 0.624 120.225 119.600 0.001 0.000 2.217 72 M HA 0.473 4.953 4.480 0.000 0.000 0.354 72 M C 0.404 176.691 176.300 -0.022 0.000 1.225 72 M CA 0.332 55.625 55.300 -0.012 0.000 1.137 72 M CB 0.512 33.096 32.600 -0.027 0.000 1.576 72 M HN 0.112 nan 8.290 nan 0.000 0.461 73 D N 4.154 124.537 120.400 -0.028 0.000 2.434 73 D HA 0.299 4.940 4.640 0.000 0.000 0.288 73 D C -0.343 175.938 176.300 -0.031 0.000 1.083 73 D CA 0.601 54.562 54.000 -0.064 0.000 0.903 73 D CB 0.930 41.654 40.800 -0.127 0.000 1.476 73 D HN 0.464 nan 8.370 nan 0.000 0.502 74 I N 1.332 121.893 120.570 -0.016 0.000 2.499 74 I HA 0.220 4.390 4.170 0.000 0.000 0.288 74 I C -0.760 175.337 176.117 -0.033 0.000 1.048 74 I CA -0.551 60.760 61.300 0.019 0.000 1.062 74 I CB 2.816 40.820 38.000 0.007 0.000 1.238 74 I HN -0.118 nan 8.210 nan 0.000 0.426 75 C N 5.443 124.708 119.300 -0.057 0.000 2.347 75 C HA 0.438 4.898 4.460 0.000 0.000 0.353 75 C C 0.576 175.402 174.990 -0.272 0.000 1.273 75 C CA -0.546 58.336 59.018 -0.227 0.000 1.861 75 C CB 0.237 27.759 27.740 -0.364 0.000 2.420 75 C HN 0.685 nan 8.230 nan 0.000 0.542 76 R N 2.295 122.625 120.500 -0.284 0.000 2.265 76 R HA 0.512 4.852 4.340 0.000 0.000 0.319 76 R C -1.452 174.660 176.300 -0.314 0.000 1.006 76 R CA -0.320 55.676 56.100 -0.172 0.000 0.880 76 R CB 0.477 30.739 30.300 -0.063 0.000 1.077 76 R HN 0.648 nan 8.270 nan 0.000 0.454 77 F N 2.378 122.334 119.950 0.010 0.000 2.385 77 F HA 0.411 4.938 4.527 0.000 0.000 0.360 77 F C 1.000 176.751 175.800 -0.082 0.000 1.122 77 F CA 0.066 58.045 58.000 -0.034 0.000 1.090 77 F CB 1.324 40.255 39.000 -0.114 0.000 1.150 77 F HN 0.701 nan 8.300 nan 0.000 0.472 84 H N 1.365 120.457 119.070 0.036 0.000 2.389 84 H HA -0.057 4.500 4.556 0.000 0.000 0.299 84 H C 2.522 177.882 175.328 0.053 0.000 1.081 84 H CA 2.202 58.299 56.048 0.082 0.000 1.345 84 H CB 0.375 30.166 29.762 0.048 0.000 1.393 84 H HN 0.935 nan 8.280 nan 0.000 0.520 85 E N 1.012 121.288 120.200 0.127 0.000 2.268 85 E HA -0.130 4.221 4.350 0.000 0.000 0.195 85 E C 1.708 178.330 176.600 0.036 0.000 0.995 85 E CA 1.234 57.675 56.400 0.068 0.000 0.836 85 E CB -1.164 28.565 29.700 0.049 0.000 0.763 85 E HN 0.824 nan 8.360 nan 0.000 0.491 86 D N -0.146 120.243 120.400 -0.017 0.000 2.144 86 D HA -0.192 4.448 4.640 0.000 0.000 0.200 86 D C 1.953 178.228 176.300 -0.041 0.000 0.978 86 D CA 1.075 55.034 54.000 -0.068 0.000 0.833 86 D CB -0.768 39.936 40.800 -0.159 0.000 0.961 86 D HN 0.639 nan 8.370 nan 0.000 0.470 87 H N 0.017 119.132 119.070 0.076 0.000 2.423 87 H HA 0.047 4.603 4.556 0.000 0.000 0.297 87 H C 2.845 178.252 175.328 0.132 0.000 1.075 87 H CA 1.922 58.047 56.048 0.129 0.000 1.342 87 H CB -0.107 29.667 29.762 0.020 0.000 1.395 87 H HN 0.588 nan 8.280 nan 0.000 0.530 88 K N 1.652 122.147 120.400 0.158 0.000 2.211 88 K HA -0.108 4.212 4.320 0.000 0.000 0.203 88 K C 2.033 178.725 176.600 0.153 0.000 1.050 88 K CA 1.342 57.693 56.287 0.106 0.000 0.945 88 K CB -0.365 32.155 32.500 0.034 0.000 0.732 88 K HN 0.502 nan 8.250 nan 0.000 0.451 89 E N -0.237 120.042 120.200 0.132 0.000 2.051 89 E HA -0.082 4.268 4.350 0.000 0.000 0.192 89 E C 2.314 179.011 176.600 0.161 0.000 0.991 89 E CA 1.361 57.831 56.400 0.117 0.000 0.799 89 E CB -0.109 29.636 29.700 0.075 0.000 0.748 89 E HN 0.410 nan 8.360 nan 0.000 0.449 90 M N -0.249 119.484 119.600 0.221 0.000 2.132 90 M HA -0.122 4.358 4.480 0.000 0.000 0.263 90 M C 2.218 178.721 176.300 0.338 0.000 1.065 90 M CA 1.216 56.672 55.300 0.260 0.000 1.122 90 M CB -0.558 32.237 32.600 0.326 0.000 1.365 90 M HN 0.140 nan 8.290 nan 0.000 0.411 91 F N 1.855 121.980 119.950 0.292 0.000 2.095 91 F HA -0.297 4.230 4.527 0.000 0.000 0.298 91 F C 2.645 178.522 175.800 0.129 0.000 1.104 91 F CA 2.303 60.436 58.000 0.222 0.000 1.232 91 F CB -0.750 38.237 39.000 -0.022 0.000 0.987 91 F HN 0.375 nan 8.300 nan 0.000 0.475 92 N N -0.041 118.860 118.700 0.335 0.000 2.188 92 N HA -0.205 4.535 4.740 0.000 0.000 0.184 92 N C 1.518 177.103 175.510 0.125 0.000 1.018 92 N CA 1.541 54.715 53.050 0.208 0.000 0.858 92 N CB -1.977 36.600 38.487 0.150 0.000 0.989 92 N HN 0.515 nan 8.380 nan 0.000 0.426 93 N N 0.179 118.947 118.700 0.113 0.000 2.381 93 N HA 0.250 4.990 4.740 0.000 0.000 0.182 93 N C 2.300 177.835 175.510 0.042 0.000 1.025 93 N CA 1.716 54.807 53.050 0.069 0.000 0.888 93 N CB -0.899 37.627 38.487 0.065 0.000 0.965 93 N HN 0.807 nan 8.380 nan 0.000 0.438 94 V N 0.042 119.978 119.914 0.035 0.000 2.379 94 V HA 0.151 4.272 4.120 0.000 0.000 0.245 94 V C 2.494 178.570 176.094 -0.031 0.000 1.044 94 V CA 1.424 63.710 62.300 -0.024 0.000 1.036 94 V CB -0.413 31.362 31.823 -0.080 0.000 0.664 94 V HN 0.516 nan 8.190 nan 0.000 0.453 95 L N 0.571 121.786 121.223 -0.014 0.000 2.141 95 L HA -0.103 4.237 4.340 0.000 0.000 0.209 95 L C 3.142 180.026 176.870 0.022 0.000 1.094 95 L CA 1.649 56.494 54.840 0.009 0.000 0.763 95 L CB -0.706 41.390 42.059 0.061 0.000 0.908 95 L HN 0.578 nan 8.230 nan 0.000 0.437 96 K N 0.267 120.685 120.400 0.031 0.000 2.057 96 K HA -0.004 4.317 4.320 0.000 0.000 0.206 96 K C 2.179 178.788 176.600 0.015 0.000 1.050 96 K CA 1.331 57.634 56.287 0.027 0.000 0.935 96 K CB -1.105 31.414 32.500 0.033 0.000 0.715 96 K HN 0.405 nan 8.250 nan 0.000 0.439 97 A N 0.383 123.209 122.820 0.009 0.000 1.930 97 A HA -0.176 4.144 4.320 0.000 0.000 0.217 97 A C 2.318 179.900 177.584 -0.003 0.000 1.175 97 A CA 1.857 53.895 52.037 0.001 0.000 0.627 97 A CB -0.327 18.669 19.000 -0.006 0.000 0.815 97 A HN 0.677 nan 8.150 nan 0.000 0.443 98 Q N -1.053 118.742 119.800 -0.007 0.000 2.119 98 Q HA -0.136 4.204 4.340 0.000 0.000 0.201 98 Q C 2.205 178.206 176.000 0.001 0.000 0.972 98 Q CA 1.806 57.604 55.803 -0.008 0.000 0.847 98 Q CB -0.226 28.502 28.738 -0.016 0.000 0.903 98 Q HN 0.754 nan 8.270 nan 0.000 0.433 99 E N -0.182 120.022 120.200 0.007 0.000 2.150 99 E HA -0.092 4.258 4.350 0.000 0.000 0.193 99 E C 1.876 178.481 176.600 0.009 0.000 0.985 99 E CA 1.213 57.619 56.400 0.011 0.000 0.814 99 E CB -1.364 28.346 29.700 0.016 0.000 0.752 99 E HN 0.475 nan 8.360 nan 0.000 0.466 100 L N -0.854 120.373 121.223 0.008 0.000 2.376 100 L HA 0.593 4.933 4.340 0.000 0.000 0.219 100 L C 2.220 179.093 176.870 0.005 0.000 1.133 100 L CA 1.967 56.811 54.840 0.007 0.000 0.816 100 L CB -1.766 40.298 42.059 0.007 0.000 0.933 100 L HN 0.864 nan 8.230 nan 0.000 0.449 105 L N 5.719 126.935 121.223 -0.012 0.000 2.282 105 L HA 0.889 5.229 4.340 0.000 0.000 0.288 105 L C -0.323 176.539 176.870 -0.013 0.000 1.033 105 L CA -0.420 54.414 54.840 -0.010 0.000 0.807 105 L CB 1.168 43.225 42.059 -0.002 0.000 1.209 105 L HN 0.741 nan 8.230 nan 0.000 0.423 106 L N 3.540 124.755 121.223 -0.012 0.000 2.307 106 L HA 0.703 5.043 4.340 0.000 0.000 0.282 106 L C 1.140 178.028 176.870 0.031 0.000 1.051 106 L CA -0.713 54.124 54.840 -0.006 0.000 0.804 106 L CB 1.547 43.588 42.059 -0.029 0.000 1.197 106 L HN 0.833 nan 8.230 nan 0.000 0.431 107 G N 3.792 112.655 108.800 0.106 0.000 2.467 107 G HA2 0.480 4.440 3.960 0.000 0.000 0.257 107 G HA3 0.480 4.440 3.960 0.000 0.000 0.257 107 G C -0.320 174.722 174.900 0.237 0.000 1.227 107 G CA -0.569 44.681 45.100 0.251 0.000 0.835 107 G HN 0.343 nan 8.290 nan 0.000 0.556 108 M N 2.024 121.750 119.600 0.210 0.000 2.134 108 M HA 0.387 4.867 4.480 0.000 0.000 0.310 108 M C -0.860 175.686 176.300 0.410 0.000 0.966 108 M CA -0.646 54.834 55.300 0.301 0.000 0.922 108 M CB 1.298 34.034 32.600 0.227 0.000 1.537 108 M HN 0.378 nan 8.290 nan 0.000 0.424 109 L N 3.864 125.372 121.223 0.475 0.000 2.341 109 L HA 0.916 5.256 4.340 0.000 0.000 0.278 109 L C -1.060 176.039 176.870 0.382 0.000 1.005 109 L CA -0.582 54.510 54.840 0.419 0.000 0.818 109 L CB 1.611 43.849 42.059 0.299 0.000 1.259 109 L HN 0.715 nan 8.230 nan 0.000 0.418 110 L N 2.363 123.741 121.223 0.258 0.000 2.313 110 L HA 0.643 4.984 4.340 0.000 0.000 0.283 110 L C -0.832 176.104 176.870 0.111 0.000 1.013 110 L CA -0.686 54.254 54.840 0.168 0.000 0.816 110 L CB 1.425 43.519 42.059 0.059 0.000 1.236 110 L HN 0.721 nan 8.230 nan 0.000 0.419 111 D N 1.813 122.265 120.400 0.085 0.000 2.349 111 D HA 0.548 5.188 4.640 0.000 0.000 0.232 111 D C 0.698 177.032 176.300 0.058 0.000 1.071 111 D CA 0.374 54.415 54.000 0.069 0.000 0.832 111 D CB 1.557 42.395 40.800 0.064 0.000 1.086 111 D HN 0.882 nan 8.370 nan 0.000 0.504 112 T N 0.452 115.045 114.554 0.065 0.000 2.898 112 T HA 0.111 4.462 4.350 0.000 0.000 0.301 112 T C 1.152 175.905 174.700 0.088 0.000 1.049 112 T CA -0.722 61.420 62.100 0.071 0.000 1.095 112 T CB 1.748 70.662 68.868 0.077 0.000 0.976 112 T HN 0.167 nan 8.240 nan 0.000 0.539 113 K N 1.853 122.305 120.400 0.087 0.000 2.044 113 K HA 0.301 4.621 4.320 0.000 0.000 0.204 113 K C 1.511 178.178 176.600 0.112 0.000 1.049 113 K CA 1.287 57.631 56.287 0.094 0.000 0.945 113 K CB -1.472 31.075 32.500 0.077 0.000 0.724 113 K HN 1.632 nan 8.250 nan 0.000 0.440 114 G N 0.428 109.283 108.800 0.091 0.000 2.645 114 G HA2 -0.215 3.745 3.960 0.000 0.000 0.239 114 G HA3 -0.215 3.745 3.960 0.000 0.000 0.239 114 G C -2.059 172.824 174.900 -0.028 0.000 1.331 114 G CA -0.290 44.855 45.100 0.075 0.000 0.890 114 G HN 0.552 nan 8.290 nan 0.000 0.572 213 I N -0.242 120.332 120.570 0.006 0.000 2.110 213 I HA 0.283 4.453 4.170 0.000 0.000 0.236 213 I C 1.442 177.576 176.117 0.030 0.000 1.068 213 I CA 1.932 63.247 61.300 0.024 0.000 1.333 213 I CB -0.958 37.057 38.000 0.026 0.000 1.054 213 I HN 0.352 nan 8.210 nan 0.000 0.402 214 I N 0.978 121.561 120.570 0.023 0.000 2.354 214 I HA 0.859 5.030 4.170 0.000 0.000 0.292 214 I C 0.716 176.843 176.117 0.017 0.000 0.989 214 I CA -0.579 60.736 61.300 0.026 0.000 1.188 214 I CB -0.061 37.953 38.000 0.025 0.000 1.342 214 I HN 1.082 nan 8.210 nan 0.000 0.457 215 S N 2.729 118.442 115.700 0.021 0.000 2.585 215 S HA 0.416 4.886 4.470 0.000 0.000 0.273 215 S C 1.050 175.661 174.600 0.018 0.000 1.339 215 S CA -0.172 58.037 58.200 0.015 0.000 1.028 215 S CB 0.248 63.460 63.200 0.020 0.000 0.906 215 S HN 0.814 nan 8.310 nan 0.000 0.528 216 E N 1.686 121.894 120.200 0.013 0.000 2.106 216 E HA -0.098 4.252 4.350 0.000 0.000 0.192 216 E C 2.572 179.185 176.600 0.022 0.000 0.984 216 E CA 1.557 57.964 56.400 0.012 0.000 0.806 216 E CB -0.569 29.133 29.700 0.005 0.000 0.750 216 E HN 0.824 nan 8.360 nan 0.000 0.458 217 K N 1.232 121.651 120.400 0.031 0.000 2.148 217 K HA -0.129 4.191 4.320 0.000 0.000 0.204 217 K C 1.937 178.580 176.600 0.072 0.000 1.050 217 K CA 1.913 58.233 56.287 0.055 0.000 0.942 217 K CB -1.549 30.987 32.500 0.060 0.000 0.724 217 K HN 0.389 nan 8.250 nan 0.000 0.446 218 D N 0.342 120.775 120.400 0.055 0.000 2.123 218 D HA -0.029 4.612 4.640 0.000 0.000 0.200 218 D C 2.446 178.774 176.300 0.047 0.000 0.976 218 D CA 2.283 56.316 54.000 0.055 0.000 0.831 218 D CB -0.688 40.142 40.800 0.050 0.000 0.974 218 D HN 0.624 nan 8.370 nan 0.000 0.469 219 K N -0.083 120.339 120.400 0.036 0.000 2.097 219 K HA -0.056 4.264 4.320 0.000 0.000 0.206 219 K C 2.338 178.955 176.600 0.028 0.000 1.049 219 K CA 1.883 58.185 56.287 0.026 0.000 0.933 219 K CB -1.966 30.544 32.500 0.016 0.000 0.717 219 K HN 0.759 nan 8.250 nan 0.000 0.442 220 N N 0.955 119.676 118.700 0.035 0.000 2.270 220 N HA -0.080 4.660 4.740 0.000 0.000 0.181 220 N C 2.222 177.792 175.510 0.100 0.000 1.016 220 N CA 1.869 54.940 53.050 0.034 0.000 0.870 220 N CB -1.118 37.370 38.487 0.001 0.000 0.979 220 N HN 0.769 nan 8.380 nan 0.000 0.431 221 D N 0.311 120.791 120.400 0.133 0.000 2.123 221 D HA 0.100 4.741 4.640 0.000 0.000 0.200 221 D C 1.970 178.296 176.300 0.044 0.000 0.976 221 D CA 1.187 55.265 54.000 0.130 0.000 0.831 221 D CB -0.328 40.515 40.800 0.072 0.000 0.974 221 D HN 0.615 nan 8.370 nan 0.000 0.469 222 I N 0.282 120.871 120.570 0.031 0.000 2.142 222 I HA -0.114 4.056 4.170 0.000 0.000 0.240 222 I C 3.321 179.438 176.117 0.001 0.000 1.078 222 I CA 1.599 62.906 61.300 0.011 0.000 1.343 222 I CB -0.291 37.720 38.000 0.017 0.000 1.046 222 I HN 0.403 nan 8.210 nan 0.000 0.405 223 L N 0.290 121.518 121.223 0.009 0.000 2.023 223 L HA -0.080 4.261 4.340 0.000 0.000 0.205 223 L C 2.405 179.270 176.870 -0.008 0.000 1.073 223 L CA 2.510 57.348 54.840 -0.003 0.000 0.745 223 L CB -2.408 39.650 42.059 -0.002 0.000 0.900 223 L HN 0.487 nan 8.230 nan 0.000 0.435 224 N N -2.030 116.676 118.700 0.011 0.000 2.412 224 N HA 0.317 5.057 4.740 0.000 0.000 0.184 224 N C 1.602 177.126 175.510 0.023 0.000 1.101 224 N CA 1.866 54.921 53.050 0.009 0.000 0.881 224 N CB -0.366 38.121 38.487 -0.001 0.000 0.969 224 N HN 1.222 nan 8.380 nan 0.000 0.459 225 F N -1.356 118.604 119.950 0.017 0.000 2.496 225 F HA 0.746 5.273 4.527 0.000 0.000 0.274 225 F C 2.562 178.260 175.800 -0.169 0.000 0.924 225 F CA 0.983 58.941 58.000 -0.071 0.000 1.147 225 F CB -0.502 38.451 39.000 -0.079 0.000 0.969 225 F HN 0.520 nan 8.300 nan 0.000 0.749 226 A N 0.630 123.382 122.820 -0.113 0.000 1.930 226 A HA 0.277 4.597 4.320 0.000 0.000 0.215 226 A C 2.257 179.786 177.584 -0.092 0.000 1.176 226 A CA 2.286 54.258 52.037 -0.110 0.000 0.632 226 A CB -1.346 17.621 19.000 -0.054 0.000 0.819 226 A HN 1.319 nan 8.150 nan 0.000 0.445 227 I N -0.805 119.723 120.570 -0.069 0.000 2.406 227 I HA 0.191 4.361 4.170 0.000 0.000 0.249 227 I C 1.094 177.165 176.117 -0.077 0.000 1.122 227 I CA 1.712 62.977 61.300 -0.058 0.000 1.431 227 I CB -2.251 35.727 38.000 -0.037 0.000 1.087 227 I HN 0.394 nan 8.210 nan 0.000 0.424 228 P HA 0.084 nan 4.420 nan 0.000 0.217 228 P C 1.274 178.473 177.300 -0.168 0.000 1.150 228 P CA 1.273 64.305 63.100 -0.113 0.000 0.832 228 P CB -0.032 31.601 31.700 -0.111 0.000 0.787 232 N N -0.026 118.552 118.700 -0.203 0.000 2.402 232 N HA 0.316 5.057 4.740 0.000 0.000 0.174 232 N C -0.413 174.720 175.510 -0.628 0.000 1.027 232 N CA 0.856 53.583 53.050 -0.537 0.000 0.891 232 N CB 0.065 37.996 38.487 -0.926 0.000 1.016 232 N HN 0.694 nan 8.380 nan 0.000 0.439 233 F N 0.209 120.203 119.950 0.074 0.000 2.532 233 F HA 0.737 5.265 4.527 0.000 0.000 0.321 233 F C 0.199 176.035 175.800 0.059 0.000 1.089 233 F CA -1.321 56.715 58.000 0.060 0.000 0.926 233 F CB 1.196 40.229 39.000 0.055 0.000 1.168 233 F HN -0.245 nan 8.300 nan 0.000 0.459 234 I N 1.298 122.001 120.570 0.222 0.000 2.439 234 I HA 0.840 5.010 4.170 0.000 0.000 0.285 234 I C -0.494 175.695 176.117 0.119 0.000 1.021 234 I CA -1.213 60.169 61.300 0.138 0.000 1.091 234 I CB 0.895 38.945 38.000 0.083 0.000 1.242 234 I HN 0.877 nan 8.210 nan 0.000 0.439 235 A N 5.110 127.992 122.820 0.103 0.000 2.391 235 A HA 0.857 5.177 4.320 0.000 0.000 0.316 235 A C 0.619 178.241 177.584 0.064 0.000 1.381 235 A CA 0.198 52.278 52.037 0.072 0.000 0.998 235 A CB -0.234 18.801 19.000 0.058 0.000 1.147 235 A HN 2.514 nan 8.150 nan 0.000 0.545 236 A N 2.619 125.475 122.820 0.059 0.000 2.340 236 A HA 0.630 4.950 4.320 0.000 0.000 0.268 236 A C 0.588 178.216 177.584 0.074 0.000 1.100 236 A CA -0.169 51.907 52.037 0.066 0.000 0.803 236 A CB 0.314 19.350 19.000 0.059 0.000 1.043 236 A HN 0.728 nan 8.150 nan 0.000 0.488 237 S N 0.226 115.996 115.700 0.116 0.000 2.525 237 S HA 0.584 5.054 4.470 0.000 0.000 0.290 237 S C -0.664 174.110 174.600 0.290 0.000 1.152 237 S CA -0.184 58.125 58.200 0.182 0.000 1.072 237 S CB -0.085 63.278 63.200 0.270 0.000 1.027 237 S HN 0.687 nan 8.310 nan 0.000 0.500 238 F N 1.014 120.982 119.950 0.031 0.000 2.572 238 F HA -0.186 4.342 4.527 0.000 0.000 0.282 238 F C -0.507 175.313 175.800 0.034 0.000 1.047 238 F CA -0.102 57.918 58.000 0.032 0.000 1.022 238 F CB -1.271 37.746 39.000 0.029 0.000 1.226 238 F HN 0.345 nan 8.300 nan 0.000 0.827 239 I N 2.224 122.863 120.570 0.115 0.000 2.321 239 I HA 0.217 4.387 4.170 0.000 0.000 0.291 239 I C 0.916 177.092 176.117 0.097 0.000 0.998 239 I CA 0.249 61.606 61.300 0.094 0.000 1.227 239 I CB 1.496 39.528 38.000 0.054 0.000 1.368 239 I HN 0.375 nan 8.210 nan 0.000 0.466 240 Q N 3.436 123.304 119.800 0.113 0.000 2.214 240 Q HA 0.275 4.615 4.340 0.000 0.000 0.229 240 Q C -0.017 176.081 176.000 0.164 0.000 0.835 240 Q CA -0.062 55.829 55.803 0.146 0.000 0.953 240 Q CB 0.881 29.709 28.738 0.151 0.000 1.131 240 Q HN 0.791 nan 8.270 nan 0.000 0.501 241 S N -1.719 114.026 115.700 0.076 0.000 2.656 241 S HA 0.631 5.101 4.470 0.000 0.000 0.273 241 S C 0.016 174.607 174.600 -0.014 0.000 1.168 241 S CA -0.383 57.814 58.200 -0.005 0.000 0.817 241 S CB 1.227 64.378 63.200 -0.082 0.000 1.146 241 S HN 0.016 nan 8.310 nan 0.000 0.475 242 A N -0.094 122.698 122.820 -0.047 0.000 2.235 242 A HA 0.175 4.496 4.320 0.000 0.000 0.208 242 A C 1.078 178.643 177.584 -0.031 0.000 1.172 242 A CA 0.907 52.921 52.037 -0.038 0.000 0.786 242 A CB -0.744 18.229 19.000 -0.045 0.000 0.804 242 A HN 0.726 nan 8.150 nan 0.000 0.479 243 D N 0.011 120.391 120.400 -0.033 0.000 2.305 243 D HA -0.012 4.628 4.640 0.000 0.000 0.206 243 D C 0.890 177.186 176.300 -0.008 0.000 0.974 243 D CA 0.754 54.741 54.000 -0.022 0.000 0.871 243 D CB -0.109 40.675 40.800 -0.027 0.000 0.947 243 D HN 0.390 nan 8.370 nan 0.000 0.516 244 D N -0.149 120.252 120.400 0.000 0.000 2.117 244 D HA -0.120 4.520 4.640 0.000 0.000 0.198 244 D C 2.305 178.614 176.300 0.014 0.000 0.982 244 D CA 0.940 54.949 54.000 0.015 0.000 0.828 244 D CB 0.053 40.872 40.800 0.032 0.000 0.967 244 D HN 0.153 nan 8.370 nan 0.000 0.464 245 V N -0.652 119.266 119.914 0.007 0.000 2.427 245 V HA -0.138 3.982 4.120 0.000 0.000 0.248 245 V C 2.078 178.175 176.094 0.005 0.000 1.051 245 V CA 1.194 63.497 62.300 0.006 0.000 1.048 245 V CB -0.663 31.157 31.823 -0.004 0.000 0.666 245 V HN 0.042 nan 8.190 nan 0.000 0.456 246 R N 0.796 121.295 120.500 -0.001 0.000 2.081 246 R HA -0.042 4.298 4.340 0.000 0.000 0.235 246 R C 2.651 178.953 176.300 0.002 0.000 1.131 246 R CA 1.958 58.057 56.100 -0.001 0.000 0.960 246 R CB -1.003 29.293 30.300 -0.006 0.000 0.856 246 R HN 0.575 nan 8.270 nan 0.000 0.436 247 L N 0.899 122.125 121.223 0.004 0.000 2.083 247 L HA -0.054 4.287 4.340 0.000 0.000 0.209 247 L C 2.956 179.832 176.870 0.010 0.000 1.083 247 L CA 2.415 57.259 54.840 0.006 0.000 0.752 247 L CB -1.982 40.081 42.059 0.008 0.000 0.899 247 L HN 0.362 nan 8.230 nan 0.000 0.433 248 I N -0.482 120.096 120.570 0.014 0.000 2.439 248 I HA 0.114 4.284 4.170 0.000 0.000 0.251 248 I C 2.976 179.102 176.117 0.015 0.000 1.139 248 I CA 2.473 63.784 61.300 0.018 0.000 1.438 248 I CB -1.746 36.269 38.000 0.025 0.000 1.085 248 I HN 0.712 nan 8.210 nan 0.000 0.427 249 R N 0.794 121.301 120.500 0.012 0.000 2.115 249 R HA -0.149 4.191 4.340 0.000 0.000 0.226 249 R C 2.041 178.344 176.300 0.005 0.000 1.100 249 R CA 1.675 57.781 56.100 0.009 0.000 0.980 249 R CB -1.845 28.460 30.300 0.008 0.000 0.875 249 R HN 0.791 nan 8.270 nan 0.000 0.445 250 N N 0.610 119.312 118.700 0.004 0.000 2.084 250 N HA -0.076 4.664 4.740 0.000 0.000 0.190 250 N C 2.176 177.688 175.510 0.002 0.000 1.030 250 N CA 2.107 55.158 53.050 0.002 0.000 0.849 250 N CB -0.607 37.880 38.487 0.001 0.000 1.012 250 N HN 0.414 nan 8.380 nan 0.000 0.423 251 L N 0.420 121.645 121.223 0.004 0.000 2.191 251 L HA 0.154 4.495 4.340 0.000 0.000 0.212 251 L C 2.824 179.695 176.870 0.002 0.000 1.103 251 L CA 2.147 56.989 54.840 0.004 0.000 0.769 251 L CB -2.132 39.932 42.059 0.008 0.000 0.908 251 L HN 0.319 nan 8.230 nan 0.000 0.438 252 L N -1.409 119.816 121.223 0.003 0.000 2.131 252 L HA 0.530 4.870 4.340 0.000 0.000 0.206 252 L C 2.230 179.099 176.870 -0.003 0.000 1.087 252 L CA 1.859 56.699 54.840 0.001 0.000 0.767 252 L CB -1.724 40.337 42.059 0.004 0.000 0.917 252 L HN 1.977 nan 8.230 nan 0.000 0.441 253 G N -1.061 107.738 108.800 -0.002 0.000 2.641 253 G HA2 -0.246 3.715 3.960 0.000 0.000 0.254 253 G HA3 -0.246 3.715 3.960 0.000 0.000 0.254 253 G C -0.820 174.077 174.900 -0.004 0.000 1.315 253 G CA 0.253 45.351 45.100 -0.004 0.000 0.907 253 G HN 0.424 nan 8.290 nan 0.000 0.572 254 P HA 0.054 nan 4.420 nan 0.000 0.221 254 P C 1.920 179.215 177.300 -0.008 0.000 1.150 254 P CA 1.203 64.299 63.100 -0.006 0.000 0.800 254 P CB -0.011 31.685 31.700 -0.006 0.000 0.787 255 R N -0.711 119.784 120.500 -0.010 0.000 2.115 255 R HA 0.049 4.389 4.340 0.000 0.000 0.226 255 R C 1.852 178.143 176.300 -0.014 0.000 1.100 255 R CA 1.291 57.383 56.100 -0.013 0.000 0.980 255 R CB -0.725 29.566 30.300 -0.016 0.000 0.875 255 R HN 0.175 nan 8.270 nan 0.000 0.445 256 G N -0.544 108.249 108.800 -0.011 0.000 3.518 256 G HA2 0.025 3.985 3.960 0.000 0.000 0.273 256 G HA3 0.025 3.985 3.960 0.000 0.000 0.273 256 G C 1.272 176.169 174.900 -0.005 0.000 1.199 256 G CA 0.067 45.162 45.100 -0.009 0.000 0.899 256 G HN 0.285 nan 8.290 nan 0.000 0.533 257 R N -1.247 119.249 120.500 -0.006 0.000 2.090 257 R HA -0.015 4.325 4.340 0.000 0.000 0.228 257 R C 2.225 178.524 176.300 -0.001 0.000 1.110 257 R CA 2.123 58.222 56.100 -0.002 0.000 0.973 257 R CB -1.473 28.825 30.300 -0.003 0.000 0.869 257 R HN 0.718 nan 8.270 nan 0.000 0.440 258 H N -0.267 118.798 119.070 -0.009 0.000 2.512 258 H HA 0.537 5.093 4.556 0.000 0.000 0.279 258 H C 0.936 176.248 175.328 -0.027 0.000 0.999 258 H CA 0.524 56.563 56.048 -0.015 0.000 1.283 258 H CB -0.039 29.709 29.762 -0.024 0.000 1.421 258 H HN 0.401 nan 8.280 nan 0.000 0.554 259 I N 2.446 123.000 120.570 -0.026 0.000 2.598 259 I HA 0.399 4.569 4.170 0.000 0.000 0.284 259 I C 0.844 176.969 176.117 0.014 0.000 1.140 259 I CA 0.274 61.556 61.300 -0.030 0.000 1.420 259 I CB 0.931 38.921 38.000 -0.017 0.000 1.387 259 I HN 0.580 nan 8.210 nan 0.000 0.553 260 K N 7.230 127.653 120.400 0.039 0.000 2.172 260 K HA 0.667 4.987 4.320 0.000 0.000 0.276 260 K C -0.520 176.169 176.600 0.148 0.000 1.013 260 K CA -0.408 55.957 56.287 0.130 0.000 0.913 260 K CB 0.317 32.973 32.500 0.260 0.000 1.055 260 K HN 0.610 nan 8.250 nan 0.000 0.461 261 I N 2.293 122.927 120.570 0.106 0.000 2.321 261 I HA 0.361 4.531 4.170 0.000 0.000 0.291 261 I C -0.619 175.541 176.117 0.072 0.000 0.998 261 I CA -0.794 60.556 61.300 0.083 0.000 1.227 261 I CB 1.247 39.277 38.000 0.050 0.000 1.368 261 I HN 0.514 nan 8.210 nan 0.000 0.466 262 I N 8.805 129.417 120.570 0.071 0.000 2.464 262 I HA 0.328 4.498 4.170 0.000 0.000 0.277 262 I C -2.371 173.761 176.117 0.025 0.000 1.040 262 I CA -1.736 59.585 61.300 0.036 0.000 1.153 262 I CB 1.010 39.022 38.000 0.019 0.000 1.274 262 I HN 0.276 nan 8.210 nan 0.000 0.469 263 P HA 0.130 nan 4.420 nan 0.000 0.268 263 P C -0.823 176.481 177.300 0.007 0.000 1.204 263 P CA -0.327 62.781 63.100 0.013 0.000 0.768 263 P CB 0.460 32.161 31.700 0.001 0.000 0.842 264 K N 3.236 123.634 120.400 -0.003 0.000 2.227 264 K HA 0.389 4.709 4.320 0.000 0.000 0.280 264 K C -0.095 176.460 176.600 -0.074 0.000 1.041 264 K CA -0.427 55.838 56.287 -0.037 0.000 0.905 264 K CB 0.553 33.021 32.500 -0.054 0.000 1.068 264 K HN 0.398 nan 8.250 nan 0.000 0.470 265 I N 3.065 123.600 120.570 -0.058 0.000 2.312 265 I HA 0.070 4.240 4.170 0.000 0.000 0.291 265 I C 0.629 176.646 176.117 -0.166 0.000 1.031 265 I CA 0.196 61.455 61.300 -0.069 0.000 1.293 265 I CB 0.774 38.791 38.000 0.029 0.000 1.403 265 I HN 0.702 nan 8.210 nan 0.000 0.484 266 E N 4.520 124.544 120.200 -0.294 0.000 2.641 266 E HA 0.104 4.454 4.350 0.000 0.000 0.224 266 E C -0.231 176.200 176.600 -0.281 0.000 0.951 266 E CA -0.162 55.985 56.400 -0.422 0.000 1.102 266 E CB 0.568 29.692 29.700 -0.959 0.000 1.091 266 E HN 0.737 nan 8.360 nan 0.000 0.507 267 N N -0.060 118.549 118.700 -0.150 0.000 2.774 267 N HA 0.206 4.946 4.740 0.000 0.000 0.264 267 N C 0.447 175.947 175.510 -0.017 0.000 1.415 267 N CA -0.521 52.512 53.050 -0.028 0.000 0.815 267 N CB 0.930 39.463 38.487 0.077 0.000 1.514 267 N HN -0.170 nan 8.380 nan 0.000 0.523 268 I N 0.745 121.314 120.570 -0.002 0.000 2.179 268 I HA -0.193 3.977 4.170 0.000 0.000 0.242 268 I C 2.860 178.957 176.117 -0.032 0.000 1.088 268 I CA 2.264 63.550 61.300 -0.023 0.000 1.357 268 I CB -0.842 37.146 38.000 -0.021 0.000 1.051 268 I HN 0.838 nan 8.210 nan 0.000 0.409 269 E N 1.386 121.585 120.200 -0.002 0.000 2.118 269 E HA -0.185 4.165 4.350 0.000 0.000 0.195 269 E C 2.324 178.937 176.600 0.021 0.000 0.992 269 E CA 1.540 57.937 56.400 -0.006 0.000 0.804 269 E CB -1.691 28.070 29.700 0.103 0.000 0.741 269 E HN 0.651 nan 8.360 nan 0.000 0.458 270 G N 0.468 109.305 108.800 0.061 0.000 2.442 270 G HA2 -0.034 3.927 3.960 0.000 0.000 0.219 270 G HA3 -0.034 3.927 3.960 0.000 0.000 0.219 270 G C 1.875 176.845 174.900 0.117 0.000 1.141 270 G CA 2.570 47.725 45.100 0.092 0.000 0.763 270 G HN 1.115 nan 8.290 nan 0.000 0.554 271 I N 0.337 120.929 120.570 0.038 0.000 2.617 271 I HA 0.323 4.493 4.170 0.000 0.000 0.256 271 I C 2.596 178.703 176.117 -0.016 0.000 1.167 271 I CA 0.953 62.258 61.300 0.009 0.000 1.469 271 I CB -0.676 37.279 38.000 -0.075 0.000 1.098 271 I HN 0.323 nan 8.210 nan 0.000 0.436 272 I N -0.402 120.099 120.570 -0.116 0.000 2.286 272 I HA -0.165 4.005 4.170 0.000 0.000 0.245 272 I C 1.930 177.890 176.117 -0.261 0.000 1.104 272 I CA 1.228 62.370 61.300 -0.263 0.000 1.397 272 I CB -0.378 37.340 38.000 -0.471 0.000 1.072 272 I HN 0.509 nan 8.210 nan 0.000 0.417 273 H N -0.518 118.599 119.070 0.079 0.000 2.505 273 H HA 0.098 4.655 4.556 0.000 0.000 0.289 273 H C 1.430 176.805 175.328 0.079 0.000 1.052 273 H CA -0.261 55.826 56.048 0.064 0.000 1.156 273 H CB -0.144 29.638 29.762 0.034 0.000 1.507 273 H HN 0.252 nan 8.280 nan 0.000 0.548 274 F N 2.619 122.593 119.950 0.040 0.000 2.087 274 F HA -0.286 4.241 4.527 0.000 0.000 0.299 274 F C 1.620 177.436 175.800 0.027 0.000 1.100 274 F CA 1.735 59.747 58.000 0.019 0.000 1.226 274 F CB 0.200 39.190 39.000 -0.016 0.000 0.983 274 F HN 0.033 nan 8.300 nan 0.000 0.479 275 D N 0.479 120.956 120.400 0.129 0.000 2.123 275 D HA -0.191 4.449 4.640 0.000 0.000 0.196 275 D C 2.449 178.716 176.300 -0.056 0.000 0.992 275 D CA 2.227 56.246 54.000 0.032 0.000 0.833 275 D CB -0.578 40.280 40.800 0.097 0.000 0.954 275 D HN 0.469 nan 8.370 nan 0.000 0.455 276 K N 0.735 121.129 120.400 -0.009 0.000 2.103 276 K HA -0.013 4.308 4.320 0.000 0.000 0.204 276 K C 2.217 178.773 176.600 -0.074 0.000 1.052 276 K CA 0.798 57.071 56.287 -0.024 0.000 0.945 276 K CB -0.912 31.592 32.500 0.008 0.000 0.722 276 K HN 0.201 nan 8.250 nan 0.000 0.443 277 I N 0.029 120.533 120.570 -0.111 0.000 2.202 277 I HA -0.149 4.021 4.170 0.000 0.000 0.242 277 I C 2.529 178.504 176.117 -0.237 0.000 1.091 277 I CA 0.954 62.165 61.300 -0.149 0.000 1.368 277 I CB -0.091 37.830 38.000 -0.133 0.000 1.058 277 I HN 0.288 nan 8.210 nan 0.000 0.410 278 L N 1.283 122.248 121.223 -0.430 0.000 2.083 278 L HA -0.132 4.208 4.340 0.000 0.000 0.209 278 L C 2.508 179.262 176.870 -0.194 0.000 1.083 278 L CA 2.006 56.593 54.840 -0.421 0.000 0.752 278 L CB -0.642 41.016 42.059 -0.668 0.000 0.899 278 L HN 0.184 nan 8.230 nan 0.000 0.433 279 A N -1.011 121.724 122.820 -0.142 0.000 1.969 279 A HA -0.206 4.114 4.320 0.000 0.000 0.218 279 A C 2.249 179.806 177.584 -0.045 0.000 1.169 279 A CA 1.708 53.704 52.037 -0.068 0.000 0.635 279 A CB -0.510 18.462 19.000 -0.046 0.000 0.810 279 A HN 0.534 nan 8.150 nan 0.000 0.445 280 E N 0.448 120.615 120.200 -0.055 0.000 2.250 280 E HA 0.016 4.366 4.350 0.000 0.000 0.192 280 E C 1.178 177.763 176.600 -0.025 0.000 0.986 280 E CA 0.666 57.047 56.400 -0.033 0.000 0.849 280 E CB -0.064 29.617 29.700 -0.032 0.000 0.797 280 E HN 0.641 nan 8.360 nan 0.000 0.482 281 S N -0.356 115.317 115.700 -0.045 0.000 2.645 281 S HA 0.130 4.600 4.470 0.000 0.000 0.266 281 S C 0.643 175.241 174.600 -0.003 0.000 1.258 281 S CA -0.419 57.764 58.200 -0.027 0.000 0.990 281 S CB 1.061 64.228 63.200 -0.056 0.000 0.967 281 S HN 0.057 nan 8.310 nan 0.000 0.556 282 D N 0.728 121.143 120.400 0.025 0.000 2.240 282 D HA 0.236 4.876 4.640 0.000 0.000 0.206 282 D C 0.914 177.234 176.300 0.033 0.000 0.963 282 D CA 1.150 55.184 54.000 0.058 0.000 0.863 282 D CB 0.087 40.948 40.800 0.102 0.000 0.973 282 D HN 0.755 nan 8.370 nan 0.000 0.501 283 G N -0.208 108.593 108.800 0.002 0.000 2.600 283 G HA2 0.520 4.480 3.960 0.000 0.000 0.293 283 G HA3 0.520 4.480 3.960 0.000 0.000 0.293 283 G C -1.890 172.990 174.900 -0.033 0.000 1.408 283 G CA -0.552 44.528 45.100 -0.034 0.000 0.782 283 G HN -0.027 nan 8.290 nan 0.000 0.482 284 I N 0.252 120.808 120.570 -0.023 0.000 2.647 284 I HA 0.640 4.810 4.170 0.000 0.000 0.295 284 I C -0.253 175.867 176.117 0.006 0.000 1.078 284 I CA -0.676 60.634 61.300 0.015 0.000 1.048 284 I CB 2.259 40.323 38.000 0.106 0.000 1.239 284 I HN 0.548 nan 8.210 nan 0.000 0.421 285 M N 7.224 126.828 119.600 0.007 0.000 2.181 285 M HA 0.622 5.103 4.480 0.000 0.000 0.323 285 M C -1.795 174.501 176.300 -0.007 0.000 1.004 285 M CA -0.352 54.940 55.300 -0.013 0.000 0.941 285 M CB 1.034 33.621 32.600 -0.023 0.000 1.579 285 M HN 0.408 nan 8.290 nan 0.000 0.427 286 I N 4.139 124.699 120.570 -0.016 0.000 2.404 286 I HA 0.650 4.820 4.170 0.000 0.000 0.293 286 I C -0.400 175.696 176.117 -0.035 0.000 0.992 286 I CA -0.681 60.603 61.300 -0.027 0.000 1.149 286 I CB 2.017 39.999 38.000 -0.031 0.000 1.315 286 I HN 0.795 nan 8.210 nan 0.000 0.446 287 A N 6.006 128.800 122.820 -0.044 0.000 2.343 287 A HA 0.501 4.821 4.320 0.000 0.000 0.316 287 A C 0.784 178.344 177.584 -0.040 0.000 1.104 287 A CA -0.635 51.380 52.037 -0.038 0.000 0.768 287 A CB 1.454 20.431 19.000 -0.039 0.000 1.213 287 A HN 0.865 nan 8.150 nan 0.000 0.456 288 R N 1.947 122.430 120.500 -0.027 0.000 2.092 288 R HA -0.109 4.231 4.340 0.000 0.000 0.231 288 R C 1.994 178.282 176.300 -0.019 0.000 1.119 288 R CA 1.805 57.892 56.100 -0.022 0.000 0.970 288 R CB -0.237 30.059 30.300 -0.007 0.000 0.864 288 R HN 0.905 nan 8.270 nan 0.000 0.440 289 G N 0.755 109.546 108.800 -0.015 0.000 2.422 289 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 289 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 289 G C 0.906 175.796 174.900 -0.016 0.000 1.146 289 G CA 0.928 46.023 45.100 -0.009 0.000 0.769 289 G HN 0.317 nan 8.290 nan 0.000 0.547 290 D N 0.491 120.870 120.400 -0.034 0.000 2.085 290 D HA -0.021 4.619 4.640 0.000 0.000 0.199 290 D C 2.963 179.225 176.300 -0.064 0.000 0.981 290 D CA 1.450 55.415 54.000 -0.058 0.000 0.834 290 D CB -0.934 39.800 40.800 -0.109 0.000 0.992 290 D HN 0.223 nan 8.370 nan 0.000 0.457 291 L N 0.818 121.999 121.223 -0.070 0.000 2.191 291 L HA 0.167 4.507 4.340 0.000 0.000 0.212 291 L C 2.307 179.146 176.870 -0.053 0.000 1.103 291 L CA 2.268 57.066 54.840 -0.070 0.000 0.769 291 L CB -1.697 40.314 42.059 -0.080 0.000 0.908 291 L HN 0.243 nan 8.230 nan 0.000 0.438 292 G N -2.711 106.066 108.800 -0.038 0.000 3.181 292 G HA2 0.333 4.293 3.960 0.000 0.000 0.219 292 G HA3 0.333 4.293 3.960 0.000 0.000 0.219 292 G C 1.402 176.295 174.900 -0.012 0.000 1.182 292 G CA 1.276 46.360 45.100 -0.025 0.000 0.791 292 G HN 0.816 nan 8.290 nan 0.000 0.537 293 M N -0.515 119.080 119.600 -0.009 0.000 2.287 293 M HA 0.416 4.896 4.480 0.000 0.000 0.266 293 M C 2.252 178.556 176.300 0.008 0.000 1.079 293 M CA 2.146 57.450 55.300 0.006 0.000 1.146 293 M CB -1.150 31.462 32.600 0.019 0.000 1.374 293 M HN 0.438 nan 8.290 nan 0.000 0.435 294 E N 0.161 120.362 120.200 0.001 0.000 2.307 294 E HA 0.605 4.955 4.350 0.000 0.000 0.195 294 E C 1.121 177.714 176.600 -0.011 0.000 0.975 294 E CA 0.810 57.211 56.400 0.002 0.000 0.878 294 E CB -1.310 28.393 29.700 0.006 0.000 0.845 294 E HN 1.385 nan 8.360 nan 0.000 0.488 295 I N 0.568 121.124 120.570 -0.023 0.000 2.823 295 I HA 0.632 4.802 4.170 0.000 0.000 0.290 295 I C 0.989 177.092 176.117 -0.023 0.000 1.091 295 I CA -0.045 61.234 61.300 -0.035 0.000 1.365 295 I CB 1.077 39.043 38.000 -0.056 0.000 1.427 295 I HN 0.242 nan 8.210 nan 0.000 0.583 296 S N 3.798 119.482 115.700 -0.026 0.000 2.564 296 S HA 0.361 4.831 4.470 0.000 0.000 0.278 296 S C -1.155 173.443 174.600 -0.003 0.000 1.333 296 S CA -0.713 57.479 58.200 -0.013 0.000 1.048 296 S CB 0.566 63.758 63.200 -0.013 0.000 0.900 296 S HN 0.663 nan 8.310 nan 0.000 0.505 297 P HA -0.173 nan 4.420 nan 0.000 0.217 297 P C 0.745 178.079 177.300 0.056 0.000 1.158 297 P CA 1.589 64.705 63.100 0.027 0.000 0.887 297 P CB 0.004 31.719 31.700 0.025 0.000 0.792 298 E N -0.763 119.474 120.200 0.061 0.000 2.265 298 E HA -0.149 4.201 4.350 0.000 0.000 0.196 298 E C 1.619 178.304 176.600 0.142 0.000 0.996 298 E CA 1.028 57.501 56.400 0.122 0.000 0.832 298 E CB -0.465 29.292 29.700 0.095 0.000 0.756 298 E HN 0.252 nan 8.360 nan 0.000 0.491 299 K N -0.178 120.221 120.400 -0.002 0.000 2.379 299 K HA 0.078 4.399 4.320 0.000 0.000 0.194 299 K C 1.569 178.016 176.600 -0.256 0.000 1.031 299 K CA 0.070 56.253 56.287 -0.173 0.000 1.037 299 K CB 0.384 32.800 32.500 -0.140 0.000 0.824 299 K HN -0.046 nan 8.250 nan 0.000 0.516 300 V N 1.522 121.391 119.914 -0.074 0.000 2.392 300 V HA -0.275 3.845 4.120 0.000 0.000 0.249 300 V C 1.957 178.011 176.094 -0.067 0.000 1.059 300 V CA 1.944 64.212 62.300 -0.053 0.000 1.051 300 V CB -0.786 31.048 31.823 0.019 0.000 0.658 300 V HN 0.371 nan 8.190 nan 0.000 0.455 301 F N 0.133 120.057 119.950 -0.044 0.000 2.293 301 F HA -0.054 4.473 4.527 0.000 0.000 0.300 301 F C 1.863 177.628 175.800 -0.058 0.000 1.086 301 F CA 1.205 59.177 58.000 -0.047 0.000 1.375 301 F CB -1.129 37.846 39.000 -0.040 0.000 1.045 301 F HN 0.075 nan 8.300 nan 0.000 0.516 302 L N 1.276 121.948 121.223 -0.919 0.000 2.046 302 L HA -0.100 4.240 4.340 0.000 0.000 0.208 302 L C 2.955 179.637 176.870 -0.314 0.000 1.077 302 L CA 1.609 56.063 54.840 -0.643 0.000 0.747 302 L CB -1.298 40.353 42.059 -0.681 0.000 0.896 302 L HN 0.317 nan 8.230 nan 0.000 0.432 303 A N -1.022 121.633 122.820 -0.275 0.000 1.972 303 A HA -0.273 4.047 4.320 0.000 0.000 0.219 303 A C 2.312 179.778 177.584 -0.197 0.000 1.169 303 A CA 1.788 53.690 52.037 -0.226 0.000 0.635 303 A CB -0.555 18.330 19.000 -0.191 0.000 0.810 303 A HN 0.520 nan 8.150 nan 0.000 0.446 304 Q N -0.165 119.555 119.800 -0.134 0.000 2.050 304 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 304 Q C 1.888 177.834 176.000 -0.090 0.000 0.980 304 Q CA 1.815 57.564 55.803 -0.090 0.000 0.840 304 Q CB -0.105 28.614 28.738 -0.032 0.000 0.898 304 Q HN 0.699 nan 8.270 nan 0.000 0.424 305 K N 0.347 120.703 120.400 -0.073 0.000 2.155 305 K HA -0.076 4.244 4.320 0.000 0.000 0.203 305 K C 2.211 178.753 176.600 -0.097 0.000 1.052 305 K CA 0.691 56.946 56.287 -0.054 0.000 0.948 305 K CB -0.130 32.370 32.500 -0.000 0.000 0.728 305 K HN 0.249 nan 8.250 nan 0.000 0.448 306 L N 0.963 122.094 121.223 -0.153 0.000 1.970 306 L HA -0.230 4.110 4.340 0.000 0.000 0.212 306 L C 2.339 179.062 176.870 -0.246 0.000 1.071 306 L CA 1.625 56.348 54.840 -0.195 0.000 0.751 306 L CB -0.099 41.809 42.059 -0.252 0.000 0.889 306 L HN 0.194 nan 8.230 nan 0.000 0.432 307 M N -0.805 118.582 119.600 -0.354 0.000 2.200 307 M HA -0.168 4.313 4.480 0.000 0.000 0.265 307 M C 2.164 178.400 176.300 -0.107 0.000 1.066 307 M CA 1.523 56.546 55.300 -0.463 0.000 1.127 307 M CB -0.256 31.970 32.600 -0.622 0.000 1.379 307 M HN 0.259 nan 8.290 nan 0.000 0.420 308 I N -0.348 120.172 120.570 -0.083 0.000 2.179 308 I HA -0.285 3.885 4.170 0.000 0.000 0.242 308 I C 2.453 178.560 176.117 -0.016 0.000 1.088 308 I CA 1.230 62.512 61.300 -0.030 0.000 1.357 308 I CB -0.335 37.642 38.000 -0.038 0.000 1.051 308 I HN 0.225 nan 8.210 nan 0.000 0.409 309 S N 0.444 116.124 115.700 -0.032 0.000 2.368 309 S HA -0.150 4.320 4.470 0.000 0.000 0.225 309 S C 1.975 176.577 174.600 0.004 0.000 1.030 309 S CA 1.052 59.239 58.200 -0.022 0.000 0.999 309 S CB -0.143 63.038 63.200 -0.032 0.000 0.844 309 S HN 0.305 nan 8.310 nan 0.000 0.459 310 K N 0.813 121.229 120.400 0.026 0.000 2.044 310 K HA -0.114 4.206 4.320 0.000 0.000 0.210 310 K C 2.387 179.059 176.600 0.121 0.000 1.049 310 K CA 1.288 57.640 56.287 0.108 0.000 0.927 310 K CB -0.889 31.760 32.500 0.248 0.000 0.713 310 K HN 0.402 nan 8.250 nan 0.000 0.443 311 C N 1.384 120.767 119.300 0.137 0.000 2.413 311 C HA -0.103 4.357 4.460 0.000 0.000 0.277 311 C C 2.514 177.519 174.990 0.025 0.000 1.228 311 C CA 0.778 59.847 59.018 0.085 0.000 1.731 311 C CB -1.226 26.561 27.740 0.079 0.000 2.042 311 C HN 0.512 nan 8.230 nan 0.000 0.468 312 N N 1.142 119.846 118.700 0.007 0.000 2.060 312 N HA -0.118 4.622 4.740 0.000 0.000 0.195 312 N C 1.433 176.911 175.510 -0.052 0.000 1.028 312 N CA 1.296 54.333 53.050 -0.023 0.000 0.861 312 N CB -0.655 37.816 38.487 -0.025 0.000 1.029 312 N HN 0.499 nan 8.380 nan 0.000 0.428 313 L N -0.338 120.863 121.223 -0.036 0.000 2.465 313 L HA -0.061 4.279 4.340 0.000 0.000 0.224 313 L C 1.705 178.545 176.870 -0.049 0.000 1.145 313 L CA 0.716 55.524 54.840 -0.053 0.000 0.834 313 L CB -0.015 42.029 42.059 -0.024 0.000 0.944 313 L HN 0.134 nan 8.230 nan 0.000 0.451 314 Q N -0.790 118.996 119.800 -0.023 0.000 2.350 314 Q HA 0.173 4.513 4.340 0.000 0.000 0.225 314 Q C 1.376 177.371 176.000 -0.009 0.000 0.878 314 Q CA 0.730 56.528 55.803 -0.009 0.000 0.935 314 Q CB 0.971 29.716 28.738 0.012 0.000 1.099 314 Q HN 0.326 nan 8.270 nan 0.000 0.527 315 G N 0.394 109.183 108.800 -0.018 0.000 2.179 315 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 315 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 315 G C -0.214 174.749 174.900 0.105 0.000 0.977 315 G CA 0.188 45.300 45.100 0.019 0.000 0.641 315 G HN 0.105 nan 8.290 nan 0.000 0.533 316 K N 1.660 122.091 120.400 0.051 0.000 2.322 316 K HA 0.355 4.675 4.320 0.000 0.000 0.283 316 K C -2.167 174.394 176.600 -0.065 0.000 1.042 316 K CA -1.581 54.721 56.287 0.024 0.000 0.958 316 K CB 1.498 33.999 32.500 0.002 0.000 0.984 316 K HN 0.231 nan 8.250 nan 0.000 0.473 317 P HA 0.208 nan 4.420 nan 0.000 0.272 317 P C -0.414 176.784 177.300 -0.169 0.000 1.223 317 P CA -0.244 62.653 63.100 -0.339 0.000 0.784 317 P CB 0.873 32.189 31.700 -0.640 0.000 0.923 318 I N 2.076 122.568 120.570 -0.131 0.000 2.534 318 I HA 0.384 4.555 4.170 0.000 0.000 0.288 318 I C -0.892 175.175 176.117 -0.083 0.000 1.077 318 I CA -1.326 59.929 61.300 -0.075 0.000 1.051 318 I CB 1.243 39.230 38.000 -0.022 0.000 1.234 318 I HN 0.147 nan 8.210 nan 0.000 0.425 319 I N 6.537 127.058 120.570 -0.081 0.000 2.336 319 I HA 0.276 4.446 4.170 0.000 0.000 0.292 319 I C -0.064 176.023 176.117 -0.050 0.000 0.991 319 I CA -0.343 60.910 61.300 -0.078 0.000 1.227 319 I CB 1.681 39.620 38.000 -0.101 0.000 1.366 319 I HN 0.466 nan 8.210 nan 0.000 0.466 320 T N 5.925 120.453 114.554 -0.044 0.000 2.747 320 T HA 0.270 4.620 4.350 0.000 0.000 0.301 320 T C 0.977 175.658 174.700 -0.031 0.000 0.952 320 T CA -0.398 61.681 62.100 -0.034 0.000 0.983 320 T CB 1.292 70.142 68.868 -0.030 0.000 0.930 320 T HN 0.769 nan 8.240 nan 0.000 0.494 321 A N 3.215 126.018 122.820 -0.029 0.000 2.178 321 A HA 0.179 4.499 4.320 0.000 0.000 0.211 321 A C 1.389 178.962 177.584 -0.018 0.000 1.157 321 A CA -0.101 51.921 52.037 -0.025 0.000 0.780 321 A CB -0.277 18.708 19.000 -0.024 0.000 0.828 321 A HN 0.646 nan 8.150 nan 0.000 0.476 322 T N 1.900 116.443 114.554 -0.018 0.000 2.822 322 T HA 0.021 4.371 4.350 0.000 0.000 0.288 322 T C 0.228 174.922 174.700 -0.009 0.000 0.991 322 T CA 0.333 62.425 62.100 -0.013 0.000 1.176 322 T CB 0.053 68.915 68.868 -0.012 0.000 0.951 322 T HN 0.544 nan 8.240 nan 0.000 0.526 323 Q N 3.528 123.325 119.800 -0.005 0.000 2.244 323 Q HA 0.130 4.471 4.340 0.000 0.000 0.278 323 Q C 0.479 176.479 176.000 -0.000 0.000 1.093 323 Q CA 0.327 56.129 55.803 -0.001 0.000 0.916 323 Q CB 0.207 28.946 28.738 0.002 0.000 1.159 323 Q HN 0.717 nan 8.270 nan 0.000 0.384 324 M N 4.239 123.839 119.600 -0.000 0.000 2.300 324 M HA 0.152 4.632 4.480 0.000 0.000 0.313 324 M C -0.058 176.244 176.300 0.002 0.000 0.988 324 M CA 0.153 55.453 55.300 -0.001 0.000 1.012 324 M CB 0.917 33.514 32.600 -0.004 0.000 1.586 324 M HN 0.535 nan 8.290 nan 0.000 0.562 325 L N 0.343 121.570 121.223 0.006 0.000 3.347 325 L HA 0.163 4.503 4.340 0.000 0.000 0.306 325 L C 1.352 178.233 176.870 0.019 0.000 1.301 325 L CA -0.165 54.682 54.840 0.012 0.000 0.985 325 L CB 0.269 42.336 42.059 0.013 0.000 1.400 325 L HN 0.119 nan 8.230 nan 0.000 0.601 326 E N -0.280 119.930 120.200 0.016 0.000 2.265 326 E HA -0.223 4.127 4.350 0.000 0.000 0.196 326 E C 2.013 178.628 176.600 0.025 0.000 0.996 326 E CA 1.679 58.090 56.400 0.018 0.000 0.832 326 E CB -0.034 29.673 29.700 0.012 0.000 0.756 326 E HN 0.276 nan 8.360 nan 0.000 0.491 327 S N -0.279 115.438 115.700 0.028 0.000 2.419 327 S HA -0.090 4.380 4.470 0.000 0.000 0.233 327 S C 1.735 176.374 174.600 0.065 0.000 1.016 327 S CA 1.193 59.416 58.200 0.038 0.000 0.974 327 S CB -0.349 62.869 63.200 0.030 0.000 0.786 327 S HN 0.422 nan 8.310 nan 0.000 0.492 328 M N 1.028 120.671 119.600 0.071 0.000 2.686 328 M HA -0.014 4.466 4.480 0.000 0.000 0.246 328 M C 1.665 178.051 176.300 0.145 0.000 1.096 328 M CA 0.693 56.066 55.300 0.122 0.000 1.076 328 M CB -0.650 32.007 32.600 0.094 0.000 1.504 328 M HN 0.315 nan 8.290 nan 0.000 0.524 329 T N 0.953 115.551 114.554 0.072 0.000 2.788 329 T HA -0.104 4.246 4.350 0.000 0.000 0.268 329 T C 1.763 176.449 174.700 -0.024 0.000 1.044 329 T CA 1.235 63.345 62.100 0.017 0.000 1.139 329 T CB 0.030 68.898 68.868 0.001 0.000 0.867 329 T HN 0.481 nan 8.240 nan 0.000 0.454 330 K N -0.154 120.272 120.400 0.043 0.000 2.425 330 K HA 0.210 4.530 4.320 0.000 0.000 0.201 330 K C -0.133 176.621 176.600 0.257 0.000 1.128 330 K CA -0.062 56.244 56.287 0.031 0.000 1.000 330 K CB 0.610 33.124 32.500 0.023 0.000 0.961 330 K HN 0.155 nan 8.250 nan 0.000 0.555 331 N N 1.172 120.081 118.700 0.348 0.000 2.269 331 N HA 0.197 4.938 4.740 0.000 0.000 0.304 331 N C -2.428 173.202 175.510 0.200 0.000 1.072 331 N CA -1.810 51.432 53.050 0.321 0.000 0.802 331 N CB 1.773 40.336 38.487 0.127 0.000 1.348 331 N HN -0.258 nan 8.380 nan 0.000 0.484 332 P HA 0.081 nan 4.420 nan 0.000 0.233 332 P C -0.363 176.803 177.300 -0.223 0.000 1.167 332 P CA 0.896 63.638 63.100 -0.597 0.000 0.770 332 P CB 0.543 31.773 31.700 -0.783 0.000 0.837 333 R N 0.037 120.474 120.500 -0.106 0.000 2.686 333 R HA 0.466 4.806 4.340 0.000 0.000 0.286 333 R C -2.584 173.708 176.300 -0.013 0.000 0.969 333 R CA -2.189 53.878 56.100 -0.056 0.000 0.898 333 R CB 1.502 31.768 30.300 -0.056 0.000 1.183 333 R HN -0.042 nan 8.270 nan 0.000 0.456 334 P HA 0.074 nan 4.420 nan 0.000 0.278 334 P C -0.513 176.786 177.300 -0.000 0.000 1.266 334 P CA -0.491 62.612 63.100 0.005 0.000 0.807 334 P CB 0.694 32.396 31.700 0.003 0.000 1.094 335 T N -3.391 111.165 114.554 0.003 0.000 2.898 335 T HA 0.333 4.683 4.350 0.000 0.000 0.301 335 T C 1.673 176.370 174.700 -0.006 0.000 1.049 335 T CA -0.043 62.056 62.100 -0.001 0.000 1.095 335 T CB 0.183 69.051 68.868 0.001 0.000 0.976 335 T HN 0.489 nan 8.240 nan 0.000 0.539 336 R N 1.348 121.843 120.500 -0.009 0.000 2.127 336 R HA 0.089 4.429 4.340 0.000 0.000 0.238 336 R C 2.771 179.063 176.300 -0.013 0.000 1.134 336 R CA 2.109 58.202 56.100 -0.012 0.000 0.975 336 R CB -1.781 28.511 30.300 -0.013 0.000 0.865 336 R HN 1.015 nan 8.270 nan 0.000 0.447 337 A N 1.089 123.902 122.820 -0.012 0.000 1.877 337 A HA -0.184 4.136 4.320 0.000 0.000 0.216 337 A C 2.211 179.787 177.584 -0.013 0.000 1.186 337 A CA 1.623 53.652 52.037 -0.014 0.000 0.620 337 A CB -0.327 18.666 19.000 -0.012 0.000 0.822 337 A HN 0.698 nan 8.150 nan 0.000 0.443 338 E N -0.418 119.777 120.200 -0.008 0.000 2.153 338 E HA -0.103 4.248 4.350 0.000 0.000 0.194 338 E C 1.953 178.548 176.600 -0.008 0.000 0.988 338 E CA 1.075 57.471 56.400 -0.006 0.000 0.811 338 E CB -0.236 29.464 29.700 -0.001 0.000 0.746 338 E HN 0.409 nan 8.360 nan 0.000 0.466 339 V N 1.241 121.149 119.914 -0.010 0.000 2.261 339 V HA -0.292 3.828 4.120 0.000 0.000 0.246 339 V C 2.764 178.849 176.094 -0.015 0.000 1.047 339 V CA 2.273 64.566 62.300 -0.012 0.000 1.015 339 V CB -0.998 30.817 31.823 -0.013 0.000 0.642 339 V HN 0.523 nan 8.190 nan 0.000 0.446 340 T N -2.100 112.443 114.554 -0.018 0.000 2.962 340 T HA -0.214 4.136 4.350 0.000 0.000 0.270 340 T C 1.628 176.314 174.700 -0.023 0.000 1.088 340 T CA 1.626 63.713 62.100 -0.022 0.000 1.127 340 T CB -0.383 68.470 68.868 -0.027 0.000 0.883 340 T HN 0.458 nan 8.240 nan 0.000 0.493 341 D N 0.977 121.366 120.400 -0.020 0.000 2.084 341 D HA -0.097 4.543 4.640 0.000 0.000 0.196 341 D C 2.204 178.495 176.300 -0.016 0.000 0.985 341 D CA 1.445 55.435 54.000 -0.017 0.000 0.826 341 D CB -0.586 40.207 40.800 -0.013 0.000 0.978 341 D HN 0.293 nan 8.370 nan 0.000 0.456 342 V N 0.412 120.317 119.914 -0.014 0.000 2.427 342 V HA -0.127 3.993 4.120 0.000 0.000 0.248 342 V C 2.210 178.293 176.094 -0.018 0.000 1.051 342 V CA 2.313 64.605 62.300 -0.014 0.000 1.048 342 V CB -0.765 31.052 31.823 -0.011 0.000 0.666 342 V HN 0.251 nan 8.190 nan 0.000 0.456 343 A N 0.592 123.401 122.820 -0.019 0.000 1.908 343 A HA -0.257 4.063 4.320 0.000 0.000 0.218 343 A C 2.066 179.634 177.584 -0.027 0.000 1.181 343 A CA 2.258 54.281 52.037 -0.023 0.000 0.627 343 A CB -0.902 18.084 19.000 -0.023 0.000 0.818 343 A HN 0.680 nan 8.150 nan 0.000 0.445 344 N N 0.035 118.720 118.700 -0.026 0.000 2.270 344 N HA -0.036 4.704 4.740 0.000 0.000 0.181 344 N C 1.891 177.386 175.510 -0.024 0.000 1.016 344 N CA 1.238 54.271 53.050 -0.028 0.000 0.870 344 N CB -0.419 38.051 38.487 -0.029 0.000 0.979 344 N HN 0.488 nan 8.380 nan 0.000 0.431 345 A N 0.933 123.740 122.820 -0.021 0.000 1.877 345 A HA -0.081 4.240 4.320 0.000 0.000 0.216 345 A C 2.483 180.050 177.584 -0.028 0.000 1.186 345 A CA 1.233 53.257 52.037 -0.022 0.000 0.620 345 A CB -0.788 18.200 19.000 -0.020 0.000 0.822 345 A HN 0.083 nan 8.150 nan 0.000 0.443 346 V N -0.016 119.880 119.914 -0.030 0.000 2.392 346 V HA -0.252 3.868 4.120 0.000 0.000 0.249 346 V C 2.445 178.513 176.094 -0.044 0.000 1.059 346 V CA 1.995 64.273 62.300 -0.036 0.000 1.051 346 V CB -0.725 31.078 31.823 -0.033 0.000 0.658 346 V HN 0.553 nan 8.190 nan 0.000 0.455 347 L N -0.579 120.618 121.223 -0.044 0.000 2.418 347 L HA -0.034 4.306 4.340 0.000 0.000 0.218 347 L C 2.104 178.947 176.870 -0.045 0.000 1.125 347 L CA 0.708 55.516 54.840 -0.052 0.000 0.835 347 L CB -0.499 41.530 42.059 -0.050 0.000 0.953 347 L HN 0.289 nan 8.230 nan 0.000 0.454 348 D N 0.615 120.995 120.400 -0.034 0.000 2.178 348 D HA -0.059 4.581 4.640 0.000 0.000 0.202 348 D C 1.565 177.845 176.300 -0.033 0.000 0.974 348 D CA 1.487 55.470 54.000 -0.028 0.000 0.841 348 D CB 0.196 40.985 40.800 -0.020 0.000 0.953 348 D HN 0.369 nan 8.370 nan 0.000 0.478 349 G N 0.235 109.013 108.800 -0.037 0.000 2.155 349 G HA2 -0.191 3.769 3.960 0.000 0.000 0.135 349 G HA3 -0.191 3.769 3.960 0.000 0.000 0.135 349 G C 0.313 175.193 174.900 -0.034 0.000 1.023 349 G CA 0.131 45.209 45.100 -0.036 0.000 0.688 349 G HN 0.326 nan 8.290 nan 0.000 0.499 350 T N -0.057 114.475 114.554 -0.037 0.000 2.919 350 T HA 0.361 4.711 4.350 0.000 0.000 0.302 350 T C 1.385 176.055 174.700 -0.049 0.000 1.031 350 T CA 0.583 62.659 62.100 -0.041 0.000 1.127 350 T CB 0.495 69.340 68.868 -0.039 0.000 0.952 350 T HN 0.186 nan 8.240 nan 0.000 0.540 351 D N 2.027 122.391 120.400 -0.059 0.000 2.162 351 D HA 0.066 4.706 4.640 0.000 0.000 0.203 351 D C 0.391 176.650 176.300 -0.069 0.000 0.967 351 D CA 0.782 54.739 54.000 -0.072 0.000 0.840 351 D CB 0.352 41.092 40.800 -0.100 0.000 0.972 351 D HN 0.421 nan 8.370 nan 0.000 0.482 352 C N 0.333 119.597 119.300 -0.060 0.000 2.898 352 C HA 0.535 4.995 4.460 0.000 0.000 0.304 352 C C -0.187 174.780 174.990 -0.037 0.000 1.237 352 C CA -0.947 58.047 59.018 -0.040 0.000 1.529 352 C CB 1.835 29.541 27.740 -0.056 0.000 2.021 352 C HN 0.089 nan 8.230 nan 0.000 0.474 353 V N 0.796 120.696 119.914 -0.023 0.000 2.919 353 V HA 0.781 4.901 4.120 0.000 0.000 0.316 353 V C -0.657 175.425 176.094 -0.020 0.000 1.077 353 V CA -0.678 61.609 62.300 -0.022 0.000 0.977 353 V CB 1.853 33.667 31.823 -0.015 0.000 1.039 353 V HN 0.956 nan 8.190 nan 0.000 0.441 354 M N 3.136 122.724 119.600 -0.021 0.000 2.395 354 M HA 0.657 5.137 4.480 0.000 0.000 0.307 354 M C -2.034 174.257 176.300 -0.015 0.000 1.091 354 M CA -0.709 54.578 55.300 -0.022 0.000 0.919 354 M CB 2.082 34.666 32.600 -0.026 0.000 1.662 354 M HN 0.757 nan 8.290 nan 0.000 0.440 355 L N 2.955 124.169 121.223 -0.016 0.000 2.296 355 L HA 0.465 4.805 4.340 0.000 0.000 0.286 355 L C 0.240 177.102 176.870 -0.013 0.000 1.023 355 L CA -0.159 54.675 54.840 -0.010 0.000 0.812 355 L CB 1.911 43.966 42.059 -0.007 0.000 1.223 355 L HN 0.800 nan 8.230 nan 0.000 0.421 356 S N 1.435 117.131 115.700 -0.006 0.000 2.650 356 S HA 0.106 4.576 4.470 0.000 0.000 0.182 356 S C 1.640 176.238 174.600 -0.002 0.000 0.832 356 S CA 0.519 58.717 58.200 -0.004 0.000 0.860 356 S CB -0.110 63.090 63.200 0.001 0.000 0.818 356 S HN 0.871 nan 8.310 nan 0.000 0.600 357 G N 1.073 109.874 108.800 0.001 0.000 2.484 357 G HA2 -0.073 3.887 3.960 0.000 0.000 0.218 357 G HA3 -0.073 3.887 3.960 0.000 0.000 0.218 357 G C 1.050 175.948 174.900 -0.002 0.000 1.130 357 G CA 0.575 45.675 45.100 -0.000 0.000 0.784 357 G HN 0.447 nan 8.290 nan 0.000 0.543 358 E N 0.453 120.655 120.200 0.004 0.000 2.110 358 E HA -0.098 4.252 4.350 0.000 0.000 0.193 358 E C 2.784 179.389 176.600 0.009 0.000 0.988 358 E CA 1.856 58.264 56.400 0.013 0.000 0.804 358 E CB -0.254 29.459 29.700 0.022 0.000 0.745 358 E HN 0.566 nan 8.360 nan 0.000 0.458 359 T N -1.992 112.560 114.554 -0.002 0.000 3.039 359 T HA 0.398 4.748 4.350 0.000 0.000 0.250 359 T C 1.112 175.801 174.700 -0.017 0.000 1.052 359 T CA 0.128 62.222 62.100 -0.009 0.000 1.125 359 T CB -0.036 68.819 68.868 -0.020 0.000 0.908 359 T HN 0.154 nan 8.240 nan 0.000 0.473 363 K N -0.670 119.548 120.400 -0.303 0.000 2.217 363 K HA 0.128 4.448 4.320 0.000 0.000 0.202 363 K C -0.049 176.150 176.600 -0.668 0.000 1.051 363 K CA 1.135 57.067 56.287 -0.591 0.000 0.952 363 K CB 0.035 31.964 32.500 -0.951 0.000 0.736 363 K HN 0.384 nan 8.250 nan 0.000 0.453 364 F N 0.846 120.794 119.950 -0.004 0.000 2.550 364 F HA 0.215 4.742 4.527 0.000 0.000 0.348 364 F C -1.917 173.880 175.800 -0.006 0.000 1.219 364 F CA -2.077 55.921 58.000 -0.004 0.000 1.203 364 F CB 1.465 40.462 39.000 -0.004 0.000 1.436 364 F HN -0.110 nan 8.300 nan 0.000 0.541 365 P HA -0.062 nan 4.420 nan 0.000 0.217 365 P C 1.626 178.964 177.300 0.063 0.000 1.154 365 P CA 0.858 63.996 63.100 0.065 0.000 0.841 365 P CB 0.555 32.270 31.700 0.026 0.000 0.790 366 V N 2.513 122.469 119.914 0.071 0.000 2.307 366 V HA -0.190 3.930 4.120 0.000 0.000 0.245 366 V C 2.627 178.746 176.094 0.042 0.000 1.045 366 V CA 2.193 64.522 62.300 0.048 0.000 1.024 366 V CB -1.371 30.479 31.823 0.045 0.000 0.651 366 V HN 0.215 nan 8.190 nan 0.000 0.449 367 E N 1.362 121.596 120.200 0.056 0.000 2.347 367 E HA -0.087 4.263 4.350 0.000 0.000 0.196 367 E C 2.052 178.665 176.600 0.023 0.000 1.008 367 E CA 1.291 57.701 56.400 0.017 0.000 0.852 367 E CB -0.353 29.324 29.700 -0.039 0.000 0.783 367 E HN 0.546 nan 8.360 nan 0.000 0.505 368 A N 1.600 124.452 122.820 0.053 0.000 1.930 368 A HA 0.006 4.326 4.320 0.000 0.000 0.215 368 A C 2.503 180.101 177.584 0.023 0.000 1.176 368 A CA 0.964 53.027 52.037 0.043 0.000 0.632 368 A CB -0.430 18.606 19.000 0.060 0.000 0.819 368 A HN 0.139 nan 8.150 nan 0.000 0.445 369 V N -0.269 119.657 119.914 0.021 0.000 2.379 369 V HA -0.172 3.948 4.120 0.000 0.000 0.245 369 V C 2.669 178.769 176.094 0.010 0.000 1.044 369 V CA 2.281 64.588 62.300 0.012 0.000 1.036 369 V CB -1.358 30.470 31.823 0.009 0.000 0.664 369 V HN 0.559 nan 8.190 nan 0.000 0.453 370 T N 0.587 115.146 114.554 0.009 0.000 2.684 370 T HA -0.202 4.148 4.350 0.000 0.000 0.267 370 T C 1.878 176.579 174.700 0.001 0.000 1.036 370 T CA 1.970 64.072 62.100 0.004 0.000 1.148 370 T CB -0.328 68.540 68.868 -0.001 0.000 0.863 370 T HN 0.263 nan 8.240 nan 0.000 0.436 371 I N 0.568 121.137 120.570 -0.002 0.000 2.252 371 I HA -0.103 4.067 4.170 0.000 0.000 0.245 371 I C 2.395 178.512 176.117 -0.001 0.000 1.102 371 I CA 1.023 62.320 61.300 -0.005 0.000 1.385 371 I CB -0.388 37.606 38.000 -0.009 0.000 1.064 371 I HN 0.164 nan 8.210 nan 0.000 0.414 372 M N -0.133 119.469 119.600 0.003 0.000 2.108 372 M HA -0.222 4.258 4.480 0.000 0.000 0.261 372 M C 2.407 178.710 176.300 0.005 0.000 1.066 372 M CA 1.866 57.168 55.300 0.003 0.000 1.107 372 M CB -0.465 32.139 32.600 0.005 0.000 1.356 372 M HN 0.118 nan 8.290 nan 0.000 0.406 373 S N 0.083 115.788 115.700 0.008 0.000 2.355 373 S HA -0.121 4.349 4.470 0.000 0.000 0.222 373 S C 1.870 176.475 174.600 0.008 0.000 1.031 373 S CA 1.456 59.664 58.200 0.013 0.000 0.993 373 S CB -0.289 62.922 63.200 0.017 0.000 0.859 373 S HN 0.516 nan 8.310 nan 0.000 0.453 374 K N 0.757 121.159 120.400 0.004 0.000 2.097 374 K HA 0.023 4.343 4.320 0.000 0.000 0.206 374 K C 1.950 178.550 176.600 -0.001 0.000 1.049 374 K CA 1.102 57.390 56.287 0.001 0.000 0.933 374 K CB -0.326 32.173 32.500 -0.003 0.000 0.717 374 K HN 0.339 nan 8.250 nan 0.000 0.442 375 I N 0.696 121.264 120.570 -0.003 0.000 2.226 375 I HA -0.359 3.811 4.170 0.000 0.000 0.245 375 I C 2.424 178.537 176.117 -0.006 0.000 1.100 375 I CA 0.924 62.220 61.300 -0.006 0.000 1.374 375 I CB -0.455 37.540 38.000 -0.008 0.000 1.057 375 I HN 0.238 nan 8.210 nan 0.000 0.413 376 C N 0.709 120.006 119.300 -0.004 0.000 2.413 376 C HA -0.167 4.293 4.460 0.000 0.000 0.276 376 C C 2.779 177.769 174.990 0.001 0.000 1.236 376 C CA 0.715 59.730 59.018 -0.005 0.000 1.735 376 C CB -1.040 26.697 27.740 -0.004 0.000 2.031 376 C HN 0.458 nan 8.230 nan 0.000 0.474 377 L N 0.304 121.531 121.223 0.007 0.000 2.083 377 L HA -0.170 4.170 4.340 0.000 0.000 0.209 377 L C 2.610 179.487 176.870 0.012 0.000 1.083 377 L CA 1.538 56.386 54.840 0.014 0.000 0.752 377 L CB -0.500 41.567 42.059 0.014 0.000 0.899 377 L HN 0.308 nan 8.230 nan 0.000 0.433 378 E N -0.313 119.889 120.200 0.004 0.000 2.107 378 E HA -0.125 4.225 4.350 0.000 0.000 0.191 378 E C 2.117 178.714 176.600 -0.004 0.000 0.982 378 E CA 1.153 57.554 56.400 0.000 0.000 0.809 378 E CB -0.018 29.679 29.700 -0.004 0.000 0.756 378 E HN 0.410 nan 8.360 nan 0.000 0.459 379 A N 0.283 123.097 122.820 -0.009 0.000 1.930 379 A HA -0.090 4.230 4.320 0.000 0.000 0.215 379 A C 1.899 179.469 177.584 -0.023 0.000 1.176 379 A CA 1.167 53.193 52.037 -0.020 0.000 0.632 379 A CB -0.332 18.654 19.000 -0.025 0.000 0.819 379 A HN 0.193 nan 8.150 nan 0.000 0.445 380 E N -0.037 120.160 120.200 -0.005 0.000 2.204 380 E HA -0.067 4.283 4.350 0.000 0.000 0.195 380 E C 1.959 178.585 176.600 0.043 0.000 0.990 380 E CA 0.816 57.226 56.400 0.017 0.000 0.821 380 E CB -0.211 29.523 29.700 0.056 0.000 0.750 380 E HN 0.612 nan 8.360 nan 0.000 0.477 381 A N -0.138 122.703 122.820 0.035 0.000 2.209 381 A HA -0.102 4.218 4.320 0.000 0.000 0.212 381 A C 1.930 179.526 177.584 0.019 0.000 1.158 381 A CA 0.593 52.657 52.037 0.045 0.000 0.742 381 A CB -0.254 18.765 19.000 0.030 0.000 0.790 381 A HN 0.336 nan 8.150 nan 0.000 0.472 382 C N -0.773 118.517 119.300 -0.017 0.000 2.735 382 C HA 0.340 4.800 4.460 0.000 0.000 0.271 382 C C 0.998 175.939 174.990 -0.082 0.000 1.281 382 C CA -0.774 58.221 59.018 -0.037 0.000 1.719 382 C CB -1.052 26.665 27.740 -0.039 0.000 2.024 382 C HN 0.515 nan 8.230 nan 0.000 0.566 383 I N 2.606 123.082 120.570 -0.157 0.000 2.668 383 I HA -0.014 4.156 4.170 0.000 0.000 0.285 383 I C 0.243 176.175 176.117 -0.308 0.000 1.168 383 I CA 0.705 61.812 61.300 -0.323 0.000 1.424 383 I CB 0.126 37.746 38.000 -0.633 0.000 1.377 383 I HN 0.202 nan 8.210 nan 0.000 0.560 384 D N 6.779 127.058 120.400 -0.203 0.000 2.453 384 D HA 0.040 4.680 4.640 0.000 0.000 0.223 384 D C 0.727 176.979 176.300 -0.079 0.000 1.183 384 D CA 0.004 53.952 54.000 -0.086 0.000 0.933 384 D CB 0.352 41.131 40.800 -0.034 0.000 1.038 384 D HN 0.379 nan 8.370 nan 0.000 0.513 385 Y N 2.374 122.693 120.300 0.033 0.000 2.181 385 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 385 Y C 2.438 178.386 175.900 0.080 0.000 1.146 385 Y CA 1.081 59.211 58.100 0.050 0.000 1.164 385 Y CB 0.156 38.635 38.460 0.032 0.000 0.982 385 Y HN 0.278 nan 8.280 nan 0.000 0.515 386 K N -0.313 120.214 120.400 0.211 0.000 2.063 386 K HA -0.227 4.093 4.320 0.000 0.000 0.208 386 K C 1.973 178.671 176.600 0.163 0.000 1.048 386 K CA 1.596 57.982 56.287 0.166 0.000 0.928 386 K CB -0.514 32.050 32.500 0.107 0.000 0.713 386 K HN 0.192 nan 8.250 nan 0.000 0.442 387 L N 1.480 122.766 121.223 0.105 0.000 2.046 387 L HA -0.135 4.205 4.340 0.000 0.000 0.208 387 L C 1.979 178.895 176.870 0.077 0.000 1.077 387 L CA 1.362 56.244 54.840 0.071 0.000 0.747 387 L CB -0.348 41.728 42.059 0.028 0.000 0.896 387 L HN 0.179 nan 8.230 nan 0.000 0.432 388 L N -1.823 119.449 121.223 0.082 0.000 2.017 388 L HA -0.280 4.061 4.340 0.000 0.000 0.208 388 L C 2.534 179.488 176.870 0.141 0.000 1.073 388 L CA 1.770 56.656 54.840 0.078 0.000 0.745 388 L CB -0.461 41.631 42.059 0.055 0.000 0.894 388 L HN 0.409 nan 8.230 nan 0.000 0.432 389 Y N 0.534 120.898 120.300 0.107 0.000 2.128 389 Y HA -0.368 4.182 4.550 0.000 0.000 0.284 389 Y C 2.724 178.693 175.900 0.115 0.000 1.154 389 Y CA 2.189 60.372 58.100 0.138 0.000 1.149 389 Y CB -0.271 38.268 38.460 0.132 0.000 0.976 389 Y HN 0.216 nan 8.280 nan 0.000 0.505 390 Q N -0.059 119.802 119.800 0.102 0.000 2.096 390 Q HA -0.162 4.178 4.340 0.000 0.000 0.204 390 Q C 2.466 178.439 176.000 -0.045 0.000 0.982 390 Q CA 2.291 58.100 55.803 0.010 0.000 0.850 390 Q CB -0.488 28.298 28.738 0.080 0.000 0.901 390 Q HN 0.462 nan 8.270 nan 0.000 0.422 391 S N -0.258 115.434 115.700 -0.014 0.000 2.382 391 S HA -0.117 4.353 4.470 0.000 0.000 0.228 391 S C 1.568 176.139 174.600 -0.048 0.000 1.027 391 S CA 0.847 59.033 58.200 -0.023 0.000 0.991 391 S CB -0.245 62.949 63.200 -0.010 0.000 0.823 391 S HN 0.218 nan 8.310 nan 0.000 0.469 392 L N 1.356 122.537 121.223 -0.070 0.000 1.976 392 L HA -0.051 4.290 4.340 0.000 0.000 0.209 392 L C 2.453 179.266 176.870 -0.096 0.000 1.071 392 L CA 1.457 56.241 54.840 -0.094 0.000 0.746 392 L CB -1.438 40.558 42.059 -0.105 0.000 0.890 392 L HN 0.148 nan 8.230 nan 0.000 0.432 393 V N 0.292 120.110 119.914 -0.160 0.000 2.324 393 V HA -0.311 3.809 4.120 0.000 0.000 0.250 393 V C 2.199 178.260 176.094 -0.055 0.000 1.060 393 V CA 1.822 64.053 62.300 -0.114 0.000 1.042 393 V CB -0.772 30.886 31.823 -0.276 0.000 0.650 393 V HN 0.495 nan 8.190 nan 0.000 0.450 394 N N 0.206 118.872 118.700 -0.058 0.000 2.381 394 N HA -0.051 4.689 4.740 0.000 0.000 0.182 394 N C 1.470 176.969 175.510 -0.018 0.000 1.025 394 N CA 1.422 54.455 53.050 -0.028 0.000 0.888 394 N CB -0.221 38.253 38.487 -0.022 0.000 0.965 394 N HN 0.557 nan 8.380 nan 0.000 0.438 395 A N -0.489 122.317 122.820 -0.024 0.000 2.229 395 A HA 0.283 4.603 4.320 0.000 0.000 0.211 395 A C 0.815 178.392 177.584 -0.013 0.000 1.193 395 A CA -0.333 51.694 52.037 -0.018 0.000 0.879 395 A CB 0.221 19.208 19.000 -0.022 0.000 0.911 395 A HN 0.063 nan 8.150 nan 0.000 0.492 396 I N 1.390 121.952 120.570 -0.013 0.000 2.836 396 I HA 0.319 4.489 4.170 0.000 0.000 0.285 396 I C 1.164 177.289 176.117 0.014 0.000 1.174 396 I CA 0.615 61.913 61.300 -0.003 0.000 1.405 396 I CB 0.637 38.642 38.000 0.008 0.000 1.385 396 I HN 0.467 nan 8.210 nan 0.000 0.594 397 E N 3.944 124.155 120.200 0.018 0.000 2.529 397 E HA 0.256 4.607 4.350 0.000 0.000 0.259 397 E C 1.216 177.833 176.600 0.029 0.000 0.966 397 E CA 0.370 56.784 56.400 0.023 0.000 0.937 397 E CB -0.825 28.890 29.700 0.025 0.000 0.923 397 E HN 0.930 nan 8.360 nan 0.000 0.468 398 T N 2.998 117.566 114.554 0.023 0.000 2.531 398 T HA -0.106 4.244 4.350 0.000 0.000 0.261 398 T C -0.187 174.531 174.700 0.029 0.000 1.141 398 T CA 1.973 64.087 62.100 0.023 0.000 1.176 398 T CB -1.412 67.467 68.868 0.018 0.000 0.863 398 T HN 0.610 nan 8.240 nan 0.000 0.424 399 P HA 0.573 nan 4.420 nan 0.000 0.292 399 P C -1.032 176.295 177.300 0.045 0.000 1.287 399 P CA -0.687 62.433 63.100 0.034 0.000 0.800 399 P CB 0.805 32.522 31.700 0.029 0.000 0.945 400 I N -0.630 119.970 120.570 0.051 0.000 2.603 400 I HA 0.603 4.773 4.170 0.000 0.000 0.300 400 I C 0.388 176.543 176.117 0.065 0.000 1.017 400 I CA -1.203 60.138 61.300 0.069 0.000 1.098 400 I CB 1.474 39.526 38.000 0.086 0.000 1.279 400 I HN 0.275 nan 8.210 nan 0.000 0.437 401 S N 2.936 118.685 115.700 0.081 0.000 2.584 401 S HA 0.248 4.718 4.470 0.000 0.000 0.270 401 S C 1.164 175.807 174.600 0.072 0.000 1.346 401 S CA -0.545 57.703 58.200 0.080 0.000 1.018 401 S CB 1.226 64.492 63.200 0.110 0.000 0.899 401 S HN 0.569 nan 8.310 nan 0.000 0.542 402 V N 2.439 122.389 119.914 0.061 0.000 2.324 402 V HA -0.237 3.883 4.120 0.000 0.000 0.250 402 V C 3.405 179.532 176.094 0.055 0.000 1.060 402 V CA 2.707 65.036 62.300 0.049 0.000 1.042 402 V CB -2.037 29.810 31.823 0.041 0.000 0.650 402 V HN 1.010 nan 8.190 nan 0.000 0.450 403 Q N -0.464 119.385 119.800 0.083 0.000 2.167 403 Q HA -0.267 4.073 4.340 0.000 0.000 0.202 403 Q C 2.138 178.175 176.000 0.062 0.000 0.970 403 Q CA 1.956 57.813 55.803 0.091 0.000 0.855 403 Q CB -0.680 28.157 28.738 0.166 0.000 0.911 403 Q HN 0.794 nan 8.270 nan 0.000 0.438 404 E N -0.790 119.455 120.200 0.075 0.000 2.152 404 E HA 0.043 4.393 4.350 0.000 0.000 0.192 404 E C 2.201 178.812 176.600 0.017 0.000 0.983 404 E CA 0.723 57.167 56.400 0.073 0.000 0.818 404 E CB -0.117 29.662 29.700 0.131 0.000 0.758 404 E HN 0.657 nan 8.360 nan 0.000 0.467 405 A N 0.333 123.160 122.820 0.011 0.000 1.930 405 A HA -0.097 4.223 4.320 0.000 0.000 0.217 405 A C 2.302 179.863 177.584 -0.040 0.000 1.175 405 A CA 1.021 53.043 52.037 -0.024 0.000 0.627 405 A CB -0.401 18.599 19.000 -0.000 0.000 0.815 405 A HN 0.193 nan 8.150 nan 0.000 0.443 406 V N -0.126 119.779 119.914 -0.015 0.000 2.427 406 V HA -0.209 3.911 4.120 0.000 0.000 0.248 406 V C 2.981 179.054 176.094 -0.034 0.000 1.051 406 V CA 1.741 64.031 62.300 -0.016 0.000 1.048 406 V CB -1.135 30.692 31.823 0.007 0.000 0.666 406 V HN 0.592 nan 8.190 nan 0.000 0.456 407 A N -0.194 122.604 122.820 -0.036 0.000 1.930 407 A HA -0.184 4.136 4.320 0.000 0.000 0.217 407 A C 2.406 179.921 177.584 -0.116 0.000 1.175 407 A CA 1.512 53.523 52.037 -0.043 0.000 0.627 407 A CB -0.445 18.555 19.000 0.001 0.000 0.815 407 A HN 0.468 nan 8.150 nan 0.000 0.443 408 R N -0.267 120.098 120.500 -0.224 0.000 2.073 408 R HA -0.086 4.254 4.340 0.000 0.000 0.234 408 R C 2.537 178.743 176.300 -0.158 0.000 1.134 408 R CA 1.628 57.541 56.100 -0.312 0.000 0.952 408 R CB -0.339 29.768 30.300 -0.321 0.000 0.850 408 R HN 0.528 nan 8.270 nan 0.000 0.433 409 S N 0.693 116.329 115.700 -0.107 0.000 2.368 409 S HA -0.160 4.310 4.470 0.000 0.000 0.225 409 S C 2.072 176.616 174.600 -0.094 0.000 1.030 409 S CA 1.248 59.397 58.200 -0.084 0.000 0.999 409 S CB -0.230 62.938 63.200 -0.053 0.000 0.844 409 S HN 0.484 nan 8.310 nan 0.000 0.459 410 A N 1.060 123.833 122.820 -0.079 0.000 1.940 410 A HA -0.084 4.236 4.320 0.000 0.000 0.219 410 A C 2.332 179.859 177.584 -0.095 0.000 1.176 410 A CA 1.655 53.651 52.037 -0.068 0.000 0.631 410 A CB -0.850 18.124 19.000 -0.044 0.000 0.814 410 A HN 0.360 nan 8.150 nan 0.000 0.446 411 V N -0.272 119.566 119.914 -0.126 0.000 2.323 411 V HA -0.216 3.905 4.120 0.000 0.000 0.244 411 V C 2.382 178.305 176.094 -0.284 0.000 1.041 411 V CA 2.122 64.315 62.300 -0.178 0.000 1.025 411 V CB -0.763 30.968 31.823 -0.154 0.000 0.656 411 V HN 0.630 nan 8.190 nan 0.000 0.451 412 E N 0.012 120.013 120.200 -0.332 0.000 2.110 412 E HA -0.176 4.174 4.350 0.000 0.000 0.193 412 E C 2.239 178.731 176.600 -0.179 0.000 0.988 412 E CA 1.795 58.005 56.400 -0.316 0.000 0.804 412 E CB -0.213 29.346 29.700 -0.234 0.000 0.745 412 E HN 0.603 nan 8.360 nan 0.000 0.458 413 T N 0.726 115.201 114.554 -0.132 0.000 2.904 413 T HA -0.065 4.285 4.350 0.000 0.000 0.267 413 T C 2.002 176.649 174.700 -0.089 0.000 1.059 413 T CA 0.946 62.992 62.100 -0.091 0.000 1.137 413 T CB -0.107 68.720 68.868 -0.068 0.000 0.879 413 T HN 0.207 nan 8.240 nan 0.000 0.467 414 A N 1.599 124.357 122.820 -0.104 0.000 1.972 414 A HA -0.108 4.212 4.320 0.000 0.000 0.219 414 A C 2.362 179.885 177.584 -0.102 0.000 1.169 414 A CA 1.144 53.123 52.037 -0.096 0.000 0.635 414 A CB -0.329 18.611 19.000 -0.100 0.000 0.810 414 A HN 0.286 nan 8.150 nan 0.000 0.446 415 E N 0.110 120.235 120.200 -0.126 0.000 2.072 415 E HA -0.074 4.276 4.350 0.000 0.000 0.190 415 E C 2.343 178.896 176.600 -0.078 0.000 0.982 415 E CA 1.270 57.603 56.400 -0.111 0.000 0.803 415 E CB -0.204 29.412 29.700 -0.139 0.000 0.755 415 E HN 0.588 nan 8.360 nan 0.000 0.453 416 S N 0.951 116.605 115.700 -0.077 0.000 2.383 416 S HA -0.141 4.330 4.470 0.000 0.000 0.227 416 S C 1.848 176.423 174.600 -0.043 0.000 1.026 416 S CA 1.225 59.393 58.200 -0.054 0.000 0.981 416 S CB -0.148 63.021 63.200 -0.052 0.000 0.818 416 S HN 0.313 nan 8.310 nan 0.000 0.472 417 I N -1.468 119.074 120.570 -0.047 0.000 3.927 417 I HA 0.337 4.507 4.170 0.000 0.000 0.332 417 I C -0.019 176.075 176.117 -0.039 0.000 1.485 417 I CA -0.289 60.988 61.300 -0.038 0.000 1.131 417 I CB -0.307 37.672 38.000 -0.034 0.000 1.092 417 I HN -0.146 nan 8.210 nan 0.000 0.410 418 Q N 1.113 120.885 119.800 -0.047 0.000 2.435 418 Q HA -0.200 4.140 4.340 0.000 0.000 0.312 418 Q C 0.496 176.467 176.000 -0.049 0.000 1.333 418 Q CA 0.919 56.693 55.803 -0.048 0.000 0.883 418 Q CB -1.416 27.300 28.738 -0.036 0.000 1.170 418 Q HN 0.834 nan 8.270 nan 0.000 0.443 419 A N -0.019 122.768 122.820 -0.055 0.000 2.498 419 A HA 0.271 4.591 4.320 0.000 0.000 0.239 419 A C 1.301 178.854 177.584 -0.053 0.000 1.068 419 A CA 0.571 52.578 52.037 -0.050 0.000 0.766 419 A CB 0.495 19.464 19.000 -0.051 0.000 1.003 419 A HN 0.394 nan 8.150 nan 0.000 0.497 420 S N 0.516 116.191 115.700 -0.042 0.000 2.436 420 S HA 0.186 4.656 4.470 0.000 0.000 0.228 420 S C 0.334 174.909 174.600 -0.041 0.000 1.014 420 S CA 0.767 58.943 58.200 -0.039 0.000 0.950 420 S CB -0.377 62.806 63.200 -0.027 0.000 0.784 420 S HN 0.542 nan 8.310 nan 0.000 0.504 421 L N 0.374 121.575 121.223 -0.037 0.000 2.466 421 L HA 0.545 4.885 4.340 0.000 0.000 0.258 421 L C -1.348 175.502 176.870 -0.033 0.000 0.973 421 L CA -0.506 54.315 54.840 -0.032 0.000 0.826 421 L CB 2.204 44.251 42.059 -0.020 0.000 1.372 421 L HN -0.004 nan 8.230 nan 0.000 0.409 422 I N 3.151 123.703 120.570 -0.031 0.000 2.330 422 I HA 0.384 4.554 4.170 0.000 0.000 0.289 422 I C -0.524 175.584 176.117 -0.016 0.000 1.001 422 I CA -0.288 60.997 61.300 -0.026 0.000 1.193 422 I CB 1.391 39.373 38.000 -0.028 0.000 1.345 422 I HN 0.360 nan 8.210 nan 0.000 0.461 423 I N 6.356 126.919 120.570 -0.013 0.000 2.297 423 I HA 0.399 4.569 4.170 0.000 0.000 0.291 423 I C 0.371 176.481 176.117 -0.011 0.000 1.033 423 I CA -0.274 61.020 61.300 -0.009 0.000 1.253 423 I CB 1.259 39.256 38.000 -0.006 0.000 1.396 423 I HN 0.577 nan 8.210 nan 0.000 0.476 424 A N 8.303 131.112 122.820 -0.018 0.000 2.258 424 A HA 0.646 4.967 4.320 0.000 0.000 0.316 424 A C -0.345 177.207 177.584 -0.054 0.000 1.279 424 A CA -0.540 51.479 52.037 -0.030 0.000 0.876 424 A CB 0.323 19.303 19.000 -0.033 0.000 1.170 424 A HN 0.716 nan 8.150 nan 0.000 0.520 425 L N 2.866 124.037 121.223 -0.087 0.000 2.295 425 L HA 0.450 4.790 4.340 0.000 0.000 0.288 425 L C 0.474 177.193 176.870 -0.252 0.000 1.079 425 L CA -0.067 54.669 54.840 -0.172 0.000 0.830 425 L CB 0.700 42.622 42.059 -0.228 0.000 1.200 425 L HN 0.687 nan 8.230 nan 0.000 0.438 426 T N 0.741 115.202 114.554 -0.156 0.000 2.912 426 T HA 0.497 4.847 4.350 0.000 0.000 0.299 426 T C 0.512 175.171 174.700 -0.068 0.000 1.052 426 T CA 0.365 62.400 62.100 -0.107 0.000 0.996 426 T CB 1.958 70.799 68.868 -0.045 0.000 1.070 426 T HN 0.717 nan 8.240 nan 0.000 0.465 427 E N 1.262 121.437 120.200 -0.042 0.000 2.057 427 E HA 0.018 4.368 4.350 0.000 0.000 0.190 427 E C 1.999 178.606 176.600 0.011 0.000 0.969 427 E CA 1.391 57.783 56.400 -0.014 0.000 0.812 427 E CB -1.115 28.583 29.700 -0.004 0.000 0.777 427 E HN 0.870 nan 8.360 nan 0.000 0.455 428 T N -4.329 110.245 114.554 0.033 0.000 3.081 428 T HA 0.399 4.750 4.350 0.000 0.000 0.255 428 T C 1.914 176.655 174.700 0.068 0.000 1.113 428 T CA 1.226 63.356 62.100 0.050 0.000 1.082 428 T CB 0.546 69.447 68.868 0.056 0.000 0.939 428 T HN 1.480 nan 8.240 nan 0.000 0.506 429 G N 0.321 109.158 108.800 0.061 0.000 2.234 429 G HA2 -0.379 3.581 3.960 0.000 0.000 0.235 429 G HA3 -0.379 3.581 3.960 0.000 0.000 0.235 429 G C 0.510 175.439 174.900 0.048 0.000 0.997 429 G CA 0.414 45.538 45.100 0.041 0.000 0.623 429 G HN 0.491 nan 8.290 nan 0.000 0.514 430 Y N 2.295 122.583 120.300 -0.021 0.000 2.151 430 Y HA -0.158 4.392 4.550 0.000 0.000 0.284 430 Y C 2.923 178.814 175.900 -0.016 0.000 1.166 430 Y CA 3.131 61.224 58.100 -0.013 0.000 1.163 430 Y CB -0.462 38.001 38.460 0.005 0.000 0.974 430 Y HN 0.296 nan 8.280 nan 0.000 0.511 431 T N 0.340 114.868 114.554 -0.043 0.000 2.746 431 T HA -0.171 4.180 4.350 0.000 0.000 0.267 431 T C 2.115 176.736 174.700 -0.132 0.000 1.039 431 T CA 1.473 63.507 62.100 -0.110 0.000 1.142 431 T CB -0.778 68.077 68.868 -0.021 0.000 0.866 431 T HN 0.472 nan 8.240 nan 0.000 0.444 432 A N 1.550 124.307 122.820 -0.106 0.000 1.969 432 A HA -0.023 4.297 4.320 0.000 0.000 0.218 432 A C 2.379 179.857 177.584 -0.176 0.000 1.169 432 A CA 0.956 52.929 52.037 -0.106 0.000 0.635 432 A CB -0.403 18.550 19.000 -0.079 0.000 0.810 432 A HN 0.366 nan 8.150 nan 0.000 0.445 433 R N -0.596 119.751 120.500 -0.255 0.000 2.115 433 R HA 0.026 4.366 4.340 0.000 0.000 0.230 433 R C 1.892 178.063 176.300 -0.215 0.000 1.111 433 R CA 1.142 57.033 56.100 -0.348 0.000 0.976 433 R CB -0.405 29.721 30.300 -0.290 0.000 0.870 433 R HN 0.504 nan 8.270 nan 0.000 0.445 434 L N 0.182 121.264 121.223 -0.234 0.000 2.027 434 L HA -0.153 4.187 4.340 0.000 0.000 0.206 434 L C 2.268 179.182 176.870 0.072 0.000 1.074 434 L CA 1.234 56.005 54.840 -0.115 0.000 0.745 434 L CB -0.333 41.612 42.059 -0.191 0.000 0.898 434 L HN 0.131 nan 8.230 nan 0.000 0.433 435 I N -0.039 120.546 120.570 0.025 0.000 2.315 435 I HA -0.241 3.929 4.170 0.000 0.000 0.248 435 I C 2.763 178.939 176.117 0.099 0.000 1.117 435 I CA 1.113 62.463 61.300 0.084 0.000 1.404 435 I CB -0.439 37.573 38.000 0.019 0.000 1.071 435 I HN 0.168 nan 8.210 nan 0.000 0.419 436 A N 0.563 123.399 122.820 0.027 0.000 1.972 436 A HA -0.258 4.062 4.320 0.000 0.000 0.219 436 A C 2.362 179.988 177.584 0.070 0.000 1.169 436 A CA 1.800 53.867 52.037 0.049 0.000 0.635 436 A CB -0.523 18.482 19.000 0.010 0.000 0.810 436 A HN 0.367 nan 8.150 nan 0.000 0.446 437 K N -1.622 118.785 120.400 0.013 0.000 2.147 437 K HA -0.150 4.170 4.320 0.000 0.000 0.205 437 K C 0.954 177.431 176.600 -0.204 0.000 1.049 437 K CA 1.544 57.759 56.287 -0.120 0.000 0.936 437 K CB -0.263 32.081 32.500 -0.260 0.000 0.722 437 K HN 0.598 nan 8.250 nan 0.000 0.446 438 Y N 0.614 120.973 120.300 0.098 0.000 2.461 438 Y HA 0.157 4.707 4.550 0.000 0.000 0.277 438 Y C -0.340 175.697 175.900 0.228 0.000 1.182 438 Y CA -0.367 57.842 58.100 0.182 0.000 1.276 438 Y CB 0.499 39.123 38.460 0.274 0.000 1.087 438 Y HN -0.110 nan 8.280 nan 0.000 0.519 439 K N 0.771 121.318 120.400 0.245 0.000 4.418 439 K HA -0.185 4.135 4.320 0.000 0.000 0.285 439 K C -2.855 173.894 176.600 0.248 0.000 0.874 439 K CA 0.161 56.588 56.287 0.234 0.000 0.844 439 K CB -1.113 31.526 32.500 0.231 0.000 1.691 439 K HN 0.259 nan 8.250 nan 0.000 0.433 440 P HA 0.066 nan 4.420 nan 0.000 0.276 440 P C 0.531 177.653 177.300 -0.298 0.000 1.244 440 P CA -0.281 62.793 63.100 -0.044 0.000 0.801 440 P CB 1.437 33.100 31.700 -0.061 0.000 1.006 441 S N 0.302 115.660 115.700 -0.569 0.000 2.406 441 S HA -0.066 4.404 4.470 0.000 0.000 0.228 441 S C 1.259 175.532 174.600 -0.545 0.000 1.020 441 S CA 0.417 57.951 58.200 -1.110 0.000 0.965 441 S CB -1.387 61.322 63.200 -0.818 0.000 0.798 441 S HN 0.725 nan 8.310 nan 0.000 0.488 442 C N 1.852 120.975 119.300 -0.294 0.000 2.403 442 C HA 0.691 5.151 4.460 0.000 0.000 0.361 442 C C 0.776 175.700 174.990 -0.110 0.000 1.274 442 C CA -0.903 58.015 59.018 -0.166 0.000 2.433 442 C CB -0.148 27.523 27.740 -0.116 0.000 2.323 442 C HN 0.351 nan 8.230 nan 0.000 0.614 443 T N 1.751 116.268 114.554 -0.063 0.000 2.919 443 T HA 0.352 4.702 4.350 0.000 0.000 0.302 443 T C -0.037 174.655 174.700 -0.015 0.000 1.031 443 T CA 0.365 62.451 62.100 -0.024 0.000 1.127 443 T CB 0.023 68.888 68.868 -0.005 0.000 0.952 443 T HN 0.541 nan 8.240 nan 0.000 0.540 444 I N 3.373 123.948 120.570 0.007 0.000 2.312 444 I HA 0.291 4.461 4.170 0.000 0.000 0.290 444 I C -0.141 175.987 176.117 0.020 0.000 1.008 444 I CA -0.448 60.858 61.300 0.010 0.000 1.226 444 I CB 0.812 38.823 38.000 0.018 0.000 1.371 444 I HN 0.331 nan 8.210 nan 0.000 0.468 445 L N 6.619 127.846 121.223 0.007 0.000 2.255 445 L HA 0.543 4.883 4.340 0.000 0.000 0.289 445 L C 0.367 177.238 176.870 0.001 0.000 1.046 445 L CA -0.430 54.415 54.840 0.008 0.000 0.816 445 L CB 1.166 43.227 42.059 0.003 0.000 1.197 445 L HN 0.663 nan 8.230 nan 0.000 0.427 446 A N 6.449 129.272 122.820 0.004 0.000 2.260 446 A HA 0.672 4.992 4.320 0.000 0.000 0.308 446 A C -0.483 177.096 177.584 -0.009 0.000 1.254 446 A CA -0.434 51.599 52.037 -0.007 0.000 0.874 446 A CB 0.319 19.318 19.000 -0.002 0.000 1.153 446 A HN 0.680 nan 8.150 nan 0.000 0.527 447 L N 2.508 123.718 121.223 -0.021 0.000 2.305 447 L HA 0.637 4.977 4.340 0.000 0.000 0.284 447 L C 0.247 177.098 176.870 -0.032 0.000 1.013 447 L CA -0.276 54.552 54.840 -0.021 0.000 0.819 447 L CB 1.580 43.626 42.059 -0.022 0.000 1.227 447 L HN 0.656 nan 8.230 nan 0.000 0.417 448 S N 1.044 116.733 115.700 -0.018 0.000 2.546 448 S HA 0.650 5.120 4.470 0.000 0.000 0.274 448 S C 0.416 175.014 174.600 -0.004 0.000 1.121 448 S CA 0.041 58.230 58.200 -0.017 0.000 0.887 448 S CB 2.041 65.235 63.200 -0.010 0.000 1.094 448 S HN 0.659 nan 8.310 nan 0.000 0.474 449 A N 2.131 124.951 122.820 -0.000 0.000 2.169 449 A HA 0.338 4.659 4.320 0.000 0.000 0.212 449 A C 1.055 178.647 177.584 0.014 0.000 1.153 449 A CA 0.438 52.483 52.037 0.013 0.000 0.756 449 A CB -0.259 18.755 19.000 0.023 0.000 0.813 449 A HN 0.714 nan 8.150 nan 0.000 0.471 450 S N 0.054 115.759 115.700 0.009 0.000 2.475 450 S HA 0.226 4.696 4.470 0.000 0.000 0.281 450 S C 0.383 174.987 174.600 0.005 0.000 1.198 450 S CA -0.610 57.594 58.200 0.008 0.000 1.063 450 S CB 0.471 63.675 63.200 0.007 0.000 0.972 450 S HN 0.357 nan 8.310 nan 0.000 0.486 451 D N 3.121 123.524 120.400 0.005 0.000 2.178 451 D HA -0.085 4.556 4.640 0.000 0.000 0.201 451 D C 1.933 178.229 176.300 -0.008 0.000 0.980 451 D CA 1.074 55.075 54.000 0.002 0.000 0.842 451 D CB -0.100 40.703 40.800 0.006 0.000 0.948 451 D HN 0.588 nan 8.370 nan 0.000 0.472 452 S N -0.070 115.622 115.700 -0.013 0.000 2.359 452 S HA -0.171 4.299 4.470 0.000 0.000 0.224 452 S C 2.143 176.726 174.600 -0.029 0.000 1.035 452 S CA 2.500 60.682 58.200 -0.030 0.000 1.018 452 S CB -0.321 62.865 63.200 -0.023 0.000 0.876 452 S HN 0.456 nan 8.310 nan 0.000 0.448 453 T N -1.051 113.500 114.554 -0.004 0.000 2.896 453 T HA 0.099 4.449 4.350 0.000 0.000 0.263 453 T C 1.769 176.484 174.700 0.025 0.000 1.050 453 T CA 1.087 63.197 62.100 0.016 0.000 1.140 453 T CB -0.720 68.161 68.868 0.021 0.000 0.877 453 T HN 0.174 nan 8.240 nan 0.000 0.457 454 V N 1.993 121.915 119.914 0.014 0.000 2.490 454 V HA -0.020 4.100 4.120 0.000 0.000 0.250 454 V C 3.238 179.347 176.094 0.025 0.000 1.061 454 V CA 2.311 64.621 62.300 0.018 0.000 1.064 454 V CB -1.046 30.782 31.823 0.009 0.000 0.670 454 V HN 0.819 nan 8.190 nan 0.000 0.461 455 K N -2.485 117.919 120.400 0.007 0.000 2.379 455 K HA -0.008 4.312 4.320 0.000 0.000 0.194 455 K C 1.760 178.365 176.600 0.009 0.000 1.031 455 K CA 1.067 57.355 56.287 0.002 0.000 1.037 455 K CB -0.965 31.509 32.500 -0.043 0.000 0.824 455 K HN 0.561 nan 8.250 nan 0.000 0.516 456 C N -0.006 119.306 119.300 0.020 0.000 2.590 456 C HA 0.319 4.779 4.460 0.000 0.000 0.272 456 C C 1.993 177.211 174.990 0.381 0.000 1.338 456 C CA 0.006 59.084 59.018 0.101 0.000 1.746 456 C CB -0.449 27.309 27.740 0.030 0.000 2.020 456 C HN 0.629 nan 8.230 nan 0.000 0.531 457 L N 1.291 122.667 121.223 0.254 0.000 2.627 457 L HA 0.054 4.394 4.340 0.000 0.000 0.233 457 L C 1.793 178.833 176.870 0.283 0.000 1.144 457 L CA 0.264 55.267 54.840 0.271 0.000 0.892 457 L CB -0.619 41.514 42.059 0.123 0.000 1.039 457 L HN 0.426 nan 8.230 nan 0.000 0.442 458 N N 0.130 118.995 118.700 0.276 0.000 2.300 458 N HA -0.100 4.640 4.740 0.000 0.000 0.179 458 N C 1.953 177.540 175.510 0.127 0.000 1.016 458 N CA 1.398 54.519 53.050 0.118 0.000 0.876 458 N CB 0.186 38.734 38.487 0.101 0.000 0.979 458 N HN 0.324 nan 8.380 nan 0.000 0.432 459 V N -0.920 119.023 119.914 0.049 0.000 2.720 459 V HA -0.074 4.046 4.120 0.000 0.000 0.256 459 V C 0.871 176.924 176.094 -0.068 0.000 1.082 459 V CA 0.980 63.186 62.300 -0.156 0.000 1.101 459 V CB -0.841 30.731 31.823 -0.417 0.000 0.693 459 V HN 0.195 nan 8.190 nan 0.000 0.479 460 H N 1.707 120.848 119.070 0.119 0.000 2.525 460 H HA 0.396 4.953 4.556 0.000 0.000 0.339 460 H C 0.425 175.826 175.328 0.122 0.000 1.109 460 H CA -0.423 55.686 56.048 0.102 0.000 1.352 460 H CB 1.071 30.890 29.762 0.093 0.000 1.461 460 H HN 0.293 nan 8.280 nan 0.000 0.533 461 R N 1.067 121.628 120.500 0.102 0.000 2.442 461 R HA 0.125 4.465 4.340 0.000 0.000 0.291 461 R C 0.573 176.848 176.300 -0.041 0.000 1.069 461 R CA 0.789 56.836 56.100 -0.088 0.000 1.022 461 R CB 0.107 30.375 30.300 -0.053 0.000 0.976 461 R HN 1.020 nan 8.270 nan 0.000 0.443 462 G N 2.576 111.261 108.800 -0.191 0.000 2.153 462 G HA2 -0.243 3.717 3.960 0.000 0.000 0.252 462 G HA3 -0.243 3.717 3.960 0.000 0.000 0.252 462 G C -0.333 174.629 174.900 0.103 0.000 0.994 462 G CA 0.264 45.350 45.100 -0.024 0.000 0.698 462 G HN 0.494 nan 8.290 nan 0.000 0.521 463 V N 1.757 121.818 119.914 0.244 0.000 2.357 463 V HA 0.685 4.805 4.120 0.000 0.000 0.284 463 V C 0.600 176.820 176.094 0.210 0.000 1.018 463 V CA 0.042 62.464 62.300 0.204 0.000 0.841 463 V CB 1.435 33.363 31.823 0.175 0.000 0.991 463 V HN 0.708 nan 8.190 nan 0.000 0.437 464 T N 1.492 116.117 114.554 0.118 0.000 2.794 464 T HA 0.591 4.941 4.350 0.000 0.000 0.280 464 T C -0.318 174.402 174.700 0.034 0.000 0.987 464 T CA -0.569 61.568 62.100 0.061 0.000 0.993 464 T CB 1.072 69.975 68.868 0.058 0.000 0.939 464 T HN 0.580 nan 8.240 nan 0.000 0.449 465 C N 3.606 122.915 119.300 0.016 0.000 2.391 465 C HA 0.750 5.210 4.460 0.000 0.000 0.339 465 C C 0.120 175.115 174.990 0.008 0.000 1.205 465 C CA -0.941 58.085 59.018 0.014 0.000 1.937 465 C CB -0.216 27.534 27.740 0.016 0.000 2.341 465 C HN 0.886 nan 8.230 nan 0.000 0.516 466 I N 2.148 122.722 120.570 0.006 0.000 2.498 466 I HA 0.355 4.525 4.170 0.000 0.000 0.290 466 I C -0.062 176.057 176.117 0.005 0.000 1.032 466 I CA -0.465 60.838 61.300 0.005 0.000 1.073 466 I CB 1.318 39.321 38.000 0.005 0.000 1.251 466 I HN 0.523 nan 8.210 nan 0.000 0.426 467 K N 6.336 126.740 120.400 0.007 0.000 2.312 467 K HA 0.478 4.798 4.320 0.000 0.000 0.287 467 K C -0.676 175.931 176.600 0.011 0.000 1.062 467 K CA -0.286 56.006 56.287 0.008 0.000 0.934 467 K CB 1.077 33.583 32.500 0.010 0.000 1.027 467 K HN 0.548 nan 8.250 nan 0.000 0.478 468 V N 0.834 120.754 119.914 0.011 0.000 3.096 468 V HA 0.662 4.782 4.120 0.000 0.000 0.319 468 V C 0.564 176.674 176.094 0.026 0.000 1.103 468 V CA -1.055 61.255 62.300 0.016 0.000 1.016 468 V CB 1.196 33.025 31.823 0.010 0.000 1.090 468 V HN 0.777 nan 8.190 nan 0.000 0.449 469 G N 0.121 108.943 108.800 0.037 0.000 2.491 469 G HA2 0.436 4.396 3.960 0.000 0.000 0.238 469 G HA3 0.436 4.396 3.960 0.000 0.000 0.238 469 G C 1.028 175.971 174.900 0.072 0.000 1.277 469 G CA 0.233 45.368 45.100 0.058 0.000 0.851 469 G HN 1.608 nan 8.290 nan 0.000 0.573 470 S N 1.309 117.064 115.700 0.093 0.000 2.423 470 S HA 0.138 4.608 4.470 0.000 0.000 0.231 470 S C 0.795 175.500 174.600 0.174 0.000 1.014 470 S CA 0.531 58.797 58.200 0.110 0.000 0.965 470 S CB -0.085 63.179 63.200 0.106 0.000 0.785 470 S HN 0.466 nan 8.310 nan 0.000 0.495 475 D N 1.411 121.811 120.400 0.001 0.000 2.117 475 D HA 0.237 4.877 4.640 0.000 0.000 0.197 475 D C 2.378 178.679 176.300 0.002 0.000 0.987 475 D CA 2.711 56.711 54.000 -0.000 0.000 0.829 475 D CB -0.974 39.822 40.800 -0.007 0.000 0.961 475 D HN 0.978 nan 8.370 nan 0.000 0.460 476 I N 0.241 120.811 120.570 0.000 0.000 2.439 476 I HA 0.122 4.292 4.170 0.000 0.000 0.251 476 I C 2.968 179.089 176.117 0.006 0.000 1.139 476 I CA 1.547 62.850 61.300 0.004 0.000 1.438 476 I CB -0.962 37.042 38.000 0.006 0.000 1.085 476 I HN 0.369 nan 8.210 nan 0.000 0.427 477 V N 0.186 120.104 119.914 0.006 0.000 2.358 477 V HA -0.254 3.866 4.120 0.000 0.000 0.246 477 V C 2.540 178.638 176.094 0.007 0.000 1.047 477 V CA 2.182 64.486 62.300 0.007 0.000 1.035 477 V CB -0.735 31.091 31.823 0.006 0.000 0.658 477 V HN 0.699 nan 8.190 nan 0.000 0.452 478 I N 0.371 120.946 120.570 0.009 0.000 2.202 478 I HA -0.230 3.941 4.170 0.000 0.000 0.242 478 I C 3.113 179.233 176.117 0.005 0.000 1.091 478 I CA 1.870 63.174 61.300 0.008 0.000 1.368 478 I CB -0.595 37.411 38.000 0.011 0.000 1.058 478 I HN 0.301 nan 8.210 nan 0.000 0.410 479 R N 1.010 121.513 120.500 0.005 0.000 2.105 479 R HA -0.197 4.143 4.340 0.000 0.000 0.239 479 R C 1.980 178.283 176.300 0.004 0.000 1.135 479 R CA 2.070 58.172 56.100 0.004 0.000 0.967 479 R CB -2.574 27.729 30.300 0.004 0.000 0.861 479 R HN 0.654 nan 8.270 nan 0.000 0.442 480 N N 0.645 119.348 118.700 0.006 0.000 2.188 480 N HA 0.161 4.902 4.740 0.000 0.000 0.184 480 N C 2.457 177.970 175.510 0.005 0.000 1.018 480 N CA 1.835 54.889 53.050 0.007 0.000 0.858 480 N CB -0.554 37.938 38.487 0.009 0.000 0.989 480 N HN 0.808 nan 8.380 nan 0.000 0.426 481 A N 0.492 123.315 122.820 0.004 0.000 1.930 481 A HA 0.122 4.442 4.320 0.000 0.000 0.217 481 A C 2.287 179.873 177.584 0.002 0.000 1.175 481 A CA 1.194 53.232 52.037 0.003 0.000 0.627 481 A CB -0.367 18.634 19.000 0.001 0.000 0.815 481 A HN 0.566 nan 8.150 nan 0.000 0.443 482 I N -0.094 120.477 120.570 0.001 0.000 2.286 482 I HA -0.220 3.951 4.170 0.000 0.000 0.248 482 I C 3.032 179.149 176.117 0.001 0.000 1.115 482 I CA 1.503 62.803 61.300 -0.000 0.000 1.392 482 I CB -0.473 37.526 38.000 -0.001 0.000 1.065 482 I HN 0.529 nan 8.210 nan 0.000 0.418 483 E N 1.308 121.509 120.200 0.002 0.000 2.110 483 E HA -0.186 4.164 4.350 0.000 0.000 0.193 483 E C 1.930 178.532 176.600 0.003 0.000 0.988 483 E CA 1.568 57.970 56.400 0.003 0.000 0.804 483 E CB -0.967 28.736 29.700 0.004 0.000 0.745 483 E HN 0.591 nan 8.360 nan 0.000 0.458 484 I N 0.453 121.025 120.570 0.004 0.000 2.353 484 I HA -0.061 4.109 4.170 0.000 0.000 0.248 484 I C 3.000 179.120 176.117 0.004 0.000 1.119 484 I CA 0.964 62.267 61.300 0.005 0.000 1.417 484 I CB -0.096 37.907 38.000 0.006 0.000 1.078 484 I HN 0.339 nan 8.210 nan 0.000 0.421 485 A N 0.949 123.771 122.820 0.003 0.000 1.969 485 A HA -0.182 4.138 4.320 0.000 0.000 0.218 485 A C 2.318 179.903 177.584 0.001 0.000 1.169 485 A CA 1.419 53.457 52.037 0.002 0.000 0.635 485 A CB -0.375 18.625 19.000 -0.000 0.000 0.810 485 A HN 0.319 nan 8.150 nan 0.000 0.445 486 K N -0.983 119.417 120.400 0.001 0.000 2.057 486 K HA -0.149 4.171 4.320 0.000 0.000 0.207 486 K C 2.675 179.276 176.600 0.002 0.000 1.049 486 K CA 1.614 57.901 56.287 0.000 0.000 0.931 486 K CB -0.296 32.204 32.500 0.000 0.000 0.714 486 K HN 0.608 nan 8.250 nan 0.000 0.440 487 Q N 0.841 120.643 119.800 0.003 0.000 2.230 487 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 487 Q C 2.074 178.077 176.000 0.004 0.000 0.963 487 Q CA 1.706 57.512 55.803 0.004 0.000 0.866 487 Q CB -0.967 27.773 28.738 0.004 0.000 0.931 487 Q HN 0.531 nan 8.270 nan 0.000 0.452 488 R N 0.794 121.297 120.500 0.005 0.000 2.310 488 R HA 0.123 4.463 4.340 0.000 0.000 0.202 488 R C 1.079 177.383 176.300 0.006 0.000 0.933 488 R CA 0.553 56.657 56.100 0.007 0.000 1.054 488 R CB -0.796 29.509 30.300 0.008 0.000 0.985 488 R HN 0.722 nan 8.270 nan 0.000 0.489 489 N N -3.598 115.104 118.700 0.004 0.000 2.778 489 N HA -0.278 4.462 4.740 0.000 0.000 0.249 489 N C 1.178 176.689 175.510 0.001 0.000 1.069 489 N CA 1.670 54.721 53.050 0.002 0.000 0.831 489 N CB -1.946 36.543 38.487 0.003 0.000 1.142 489 N HN 0.675 nan 8.380 nan 0.000 0.573 490 M N -1.070 118.531 119.600 0.001 0.000 2.349 490 M HA 0.519 4.999 4.480 0.000 0.000 0.266 490 M C 0.989 177.285 176.300 -0.007 0.000 1.076 490 M CA 1.967 57.267 55.300 -0.001 0.000 1.126 490 M CB -0.293 32.308 32.600 0.002 0.000 1.392 490 M HN 0.441 nan 8.290 nan 0.000 0.440 491 A N -0.740 122.077 122.820 -0.006 0.000 2.572 491 A HA 0.686 5.006 4.320 0.000 0.000 0.295 491 A C -0.374 177.206 177.584 -0.006 0.000 1.072 491 A CA -0.565 51.467 52.037 -0.008 0.000 0.691 491 A CB 1.309 20.303 19.000 -0.009 0.000 1.291 491 A HN 0.296 nan 8.150 nan 0.000 0.404 492 K N -0.437 119.958 120.400 -0.008 0.000 2.306 492 K HA 0.690 5.010 4.320 0.000 0.000 0.236 492 K C -0.340 176.256 176.600 -0.006 0.000 1.013 492 K CA -0.509 55.774 56.287 -0.006 0.000 0.857 492 K CB 2.056 34.552 32.500 -0.006 0.000 1.214 492 K HN 1.377 nan 8.250 nan 0.000 0.449 493 V N 1.295 121.206 119.914 -0.005 0.000 2.521 493 V HA 0.455 4.575 4.120 0.000 0.000 0.286 493 V C 1.214 177.304 176.094 -0.006 0.000 1.034 493 V CA 2.060 64.357 62.300 -0.005 0.000 1.045 493 V CB -0.100 31.721 31.823 -0.004 0.000 0.974 493 V HN 1.187 nan 8.190 nan 0.000 0.480 494 G N 4.564 113.360 108.800 -0.007 0.000 2.238 494 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 494 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 494 G C -0.036 174.858 174.900 -0.010 0.000 0.996 494 G CA 0.084 45.180 45.100 -0.008 0.000 0.632 494 G HN 0.729 nan 8.290 nan 0.000 0.503 495 D N 1.621 122.014 120.400 -0.011 0.000 2.372 495 D HA 0.510 5.150 4.640 0.000 0.000 0.243 495 D C 0.854 177.145 176.300 -0.015 0.000 1.121 495 D CA 0.710 54.702 54.000 -0.014 0.000 0.898 495 D CB 1.249 42.040 40.800 -0.015 0.000 1.202 495 D HN 0.389 nan 8.370 nan 0.000 0.428 496 S N 0.077 115.766 115.700 -0.019 0.000 2.585 496 S HA 0.607 5.077 4.470 0.000 0.000 0.277 496 S C -0.023 174.563 174.600 -0.023 0.000 1.241 496 S CA -0.892 57.296 58.200 -0.020 0.000 1.041 496 S CB 1.617 64.803 63.200 -0.023 0.000 0.987 496 S HN 0.201 nan 8.310 nan 0.000 0.512 497 V N 2.663 122.564 119.914 -0.020 0.000 2.789 497 V HA 0.456 4.576 4.120 0.000 0.000 0.311 497 V C -0.692 175.390 176.094 -0.020 0.000 1.073 497 V CA -0.761 61.526 62.300 -0.021 0.000 0.921 497 V CB 1.857 33.672 31.823 -0.015 0.000 1.009 497 V HN 0.839 nan 8.190 nan 0.000 0.426 498 I N 3.546 124.102 120.570 -0.023 0.000 2.339 498 I HA 0.702 4.872 4.170 0.000 0.000 0.290 498 I C 0.244 176.353 176.117 -0.014 0.000 0.994 498 I CA -0.458 60.829 61.300 -0.022 0.000 1.191 498 I CB 1.716 39.697 38.000 -0.032 0.000 1.343 498 I HN 0.685 nan 8.210 nan 0.000 0.458 499 A N 7.752 130.569 122.820 -0.005 0.000 2.317 499 A HA 0.810 5.131 4.320 0.000 0.000 0.327 499 A C -0.831 176.764 177.584 0.018 0.000 1.178 499 A CA -0.531 51.510 52.037 0.007 0.000 0.817 499 A CB 1.521 20.530 19.000 0.014 0.000 1.189 499 A HN 0.783 nan 8.150 nan 0.000 0.489 500 I N 1.825 122.411 120.570 0.027 0.000 2.533 500 I HA 0.531 4.702 4.170 0.000 0.000 0.290 500 I C -1.137 175.035 176.117 0.091 0.000 1.056 500 I CA -0.429 60.898 61.300 0.045 0.000 1.057 500 I CB 1.590 39.600 38.000 0.018 0.000 1.240 500 I HN 0.909 nan 8.210 nan 0.000 0.423 501 H N 5.009 124.078 119.070 -0.002 0.000 2.782 501 H HA 0.647 5.203 4.556 0.000 0.000 0.347 501 H C -0.971 174.365 175.328 0.013 0.000 1.038 501 H CA -0.829 55.222 56.048 0.004 0.000 1.255 501 H CB 1.947 31.707 29.762 -0.002 0.000 1.623 501 H HN 0.731 nan 8.280 nan 0.000 0.525 502 G N 3.497 112.539 108.800 0.403 0.000 2.533 502 G HA2 0.455 4.415 3.960 0.000 0.000 0.310 502 G HA3 0.455 4.415 3.960 0.000 0.000 0.310 502 G C 0.861 175.968 174.900 0.346 0.000 1.266 502 G CA 0.118 45.398 45.100 0.300 0.000 0.967 502 G HN 0.762 nan 8.290 nan 0.000 0.493 503 I N 1.223 121.936 120.570 0.239 0.000 2.252 503 I HA 0.363 4.533 4.170 0.000 0.000 0.245 503 I C 1.866 178.051 176.117 0.113 0.000 1.102 503 I CA 2.228 63.633 61.300 0.175 0.000 1.385 503 I CB -1.523 36.503 38.000 0.043 0.000 1.064 503 I HN 0.794 nan 8.210 nan 0.000 0.414 512 N N 0.886 119.588 118.700 0.005 0.000 2.296 512 N HA 0.720 5.460 4.740 0.000 0.000 0.294 512 N C -1.707 173.806 175.510 0.005 0.000 1.033 512 N CA -0.339 52.727 53.050 0.026 0.000 0.839 512 N CB 2.766 41.278 38.487 0.042 0.000 1.395 512 N HN 0.374 nan 8.380 nan 0.000 0.479 513 L N 1.320 122.552 121.223 0.016 0.000 2.370 513 L HA 0.665 5.005 4.340 0.000 0.000 0.266 513 L C -1.010 175.873 176.870 0.022 0.000 1.002 513 L CA -0.478 54.363 54.840 0.001 0.000 0.818 513 L CB 2.028 44.067 42.059 -0.033 0.000 1.325 513 L HN 0.569 nan 8.230 nan 0.000 0.418 514 M N 4.104 123.708 119.600 0.006 0.000 2.183 514 M HA 0.582 5.062 4.480 0.000 0.000 0.277 514 M C -1.387 174.911 176.300 -0.003 0.000 0.995 514 M CA -0.496 54.807 55.300 0.004 0.000 0.969 514 M CB 1.343 33.940 32.600 -0.006 0.000 1.659 514 M HN 0.655 nan 8.290 nan 0.000 0.462 515 K N 3.423 123.824 120.400 0.001 0.000 2.323 515 K HA 0.746 5.067 4.320 0.000 0.000 0.259 515 K C -1.495 175.101 176.600 -0.008 0.000 0.947 515 K CA -0.608 55.677 56.287 -0.004 0.000 0.819 515 K CB 1.897 34.397 32.500 0.000 0.000 1.109 515 K HN 0.562 nan 8.250 nan 0.000 0.429 516 V N 2.987 122.894 119.914 -0.012 0.000 2.347 516 V HA 0.599 4.719 4.120 0.000 0.000 0.280 516 V C 0.017 176.104 176.094 -0.012 0.000 1.021 516 V CA -0.737 61.554 62.300 -0.015 0.000 0.847 516 V CB 0.935 32.746 31.823 -0.019 0.000 0.990 516 V HN 0.800 nan 8.190 nan 0.000 0.444 517 V N 1.966 121.873 119.914 -0.012 0.000 2.656 517 V HA 0.942 5.062 4.120 0.000 0.000 0.307 517 V C -0.192 175.895 176.094 -0.011 0.000 1.051 517 V CA -0.677 61.617 62.300 -0.010 0.000 0.893 517 V CB 1.251 33.070 31.823 -0.007 0.000 0.999 517 V HN 0.879 nan 8.190 nan 0.000 0.426 518 Q N 3.286 123.080 119.800 -0.010 0.000 2.243 518 Q HA 0.709 5.049 4.340 0.000 0.000 0.252 518 Q C -0.281 175.714 176.000 -0.008 0.000 0.909 518 Q CA -0.679 55.118 55.803 -0.010 0.000 0.922 518 Q CB 1.271 30.004 28.738 -0.010 0.000 1.215 518 Q HN 0.883 nan 8.270 nan 0.000 0.427 519 I N 2.413 122.978 120.570 -0.008 0.000 2.517 519 I HA 0.445 4.616 4.170 0.000 0.000 0.285 519 I C 1.101 177.214 176.117 -0.005 0.000 1.106 519 I CA 0.114 61.410 61.300 -0.006 0.000 1.402 519 I CB 0.659 38.655 38.000 -0.007 0.000 1.399 519 I HN 0.927 nan 8.210 nan 0.000 0.535 520 E N 0.000 120.198 120.200 -0.004 0.000 2.725 520 E HA 0.000 4.350 4.350 0.000 0.000 0.291 520 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 520 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 520 E HN 0.000 nan 8.360 nan 0.000 0.440