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 1t66_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVKLDETGGG LVQPGRPMKL ScVASGFTFS DYWMNWVRQS PEKGLEWVAQ DATA SEQUENCE IRNKPYNYET YYSDSVKGRF TISRDDSKSS VYLQMNNLRA EDMGIYYcTS DATA SEQUENCE YGYHGAYWGQ GTLVTVSAAK TTAPSVYPLA PGTAALKSSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSALY TLTSSVTVPS SSWPSQTVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRNC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.582 176.600 -0.031 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 2 V N 3.619 123.494 119.914 -0.066 0.000 2.539 2 V HA 0.870 4.990 4.120 0.000 0.000 0.292 2 V C -1.074 174.980 176.094 -0.067 0.000 1.045 2 V CA 0.097 62.333 62.300 -0.107 0.000 0.945 2 V CB 0.990 32.578 31.823 -0.392 0.000 0.993 2 V HN 0.550 nan 8.190 nan 0.000 0.464 3 K N 5.952 126.349 120.400 -0.006 0.000 2.546 3 K HA 0.619 4.939 4.320 0.000 0.000 0.264 3 K C -2.044 174.598 176.600 0.070 0.000 0.937 3 K CA -0.972 55.334 56.287 0.031 0.000 0.833 3 K CB 2.106 34.619 32.500 0.021 0.000 1.378 3 K HN 0.587 nan 8.250 nan 0.000 0.432 4 L N 1.806 123.082 121.223 0.088 0.000 2.349 4 L HA 0.412 4.753 4.340 0.000 0.000 0.278 4 L C -1.242 175.672 176.870 0.073 0.000 0.996 4 L CA -0.880 54.010 54.840 0.085 0.000 0.825 4 L CB 1.830 43.943 42.059 0.090 0.000 1.243 4 L HN 0.595 nan 8.230 nan 0.000 0.412 5 D N 3.391 123.822 120.400 0.053 0.000 2.414 5 D HA 0.223 4.864 4.640 0.000 0.000 0.232 5 D C -0.435 175.920 176.300 0.091 0.000 1.070 5 D CA -0.291 53.749 54.000 0.066 0.000 0.839 5 D CB 1.676 42.502 40.800 0.044 0.000 1.079 5 D HN 0.432 nan 8.370 nan 0.000 0.521 6 E N 0.795 121.073 120.200 0.131 0.000 2.204 6 E HA 0.586 4.936 4.350 0.000 0.000 0.276 6 E C -0.393 176.303 176.600 0.159 0.000 0.974 6 E CA -0.701 55.826 56.400 0.211 0.000 0.815 6 E CB 1.818 31.725 29.700 0.345 0.000 1.119 6 E HN 0.327 nan 8.360 nan 0.000 0.393 7 T N -2.682 111.965 114.554 0.154 0.000 2.841 7 T HA 0.641 4.991 4.350 0.000 0.000 0.296 7 T C 0.656 175.383 174.700 0.044 0.000 1.166 7 T CA -0.350 61.797 62.100 0.078 0.000 1.007 7 T CB 1.551 70.454 68.868 0.058 0.000 1.253 7 T HN 0.849 nan 8.240 nan 0.000 0.511 8 G N -0.541 108.254 108.800 -0.009 0.000 2.184 8 G HA2 0.118 4.078 3.960 0.000 0.000 0.206 8 G HA3 0.118 4.078 3.960 0.000 0.000 0.206 8 G C 0.534 175.371 174.900 -0.106 0.000 0.995 8 G CA 0.121 45.184 45.100 -0.061 0.000 0.651 8 G HN 1.316 nan 8.290 nan 0.000 0.511 9 G N -0.644 108.106 108.800 -0.084 0.000 2.621 9 G HA2 0.830 4.790 3.960 0.000 0.000 0.271 9 G HA3 0.830 4.790 3.960 0.000 0.000 0.271 9 G C 0.678 175.528 174.900 -0.085 0.000 1.236 9 G CA 0.913 45.950 45.100 -0.105 0.000 0.958 9 G HN 1.797 nan 8.290 nan 0.000 0.512 10 G N -1.783 106.969 108.800 -0.080 0.000 2.332 10 G HA2 0.242 4.203 3.960 0.000 0.000 0.265 10 G HA3 0.242 4.203 3.960 0.000 0.000 0.265 10 G C -1.316 173.548 174.900 -0.060 0.000 1.329 10 G CA -0.570 44.488 45.100 -0.070 0.000 0.949 10 G HN 0.898 nan 8.290 nan 0.000 0.476 11 L N 0.529 121.725 121.223 -0.045 0.000 2.334 11 L HA 0.831 5.171 4.340 0.000 0.000 0.277 11 L C -0.374 176.497 176.870 0.001 0.000 1.075 11 L CA -0.843 53.993 54.840 -0.007 0.000 0.804 11 L CB 1.212 43.287 42.059 0.028 0.000 1.174 11 L HN 0.892 nan 8.230 nan 0.000 0.438 12 V N 4.829 124.755 119.914 0.019 0.000 2.932 12 V HA 0.327 4.447 4.120 0.000 0.000 0.307 12 V C -0.749 175.364 176.094 0.032 0.000 1.147 12 V CA -0.591 61.712 62.300 0.005 0.000 0.951 12 V CB 2.501 34.303 31.823 -0.036 0.000 1.031 12 V HN 0.878 nan 8.190 nan 0.000 0.426 13 Q N 5.305 125.119 119.800 0.024 0.000 2.340 13 Q HA 0.360 4.700 4.340 0.000 0.000 0.249 13 Q C -2.429 173.585 176.000 0.023 0.000 0.957 13 Q CA -1.585 54.236 55.803 0.031 0.000 0.882 13 Q CB 0.978 29.728 28.738 0.020 0.000 1.235 13 Q HN 0.539 nan 8.270 nan 0.000 0.439 14 P HA -0.095 nan 4.420 nan 0.000 0.264 14 P C 0.522 177.832 177.300 0.017 0.000 1.183 14 P CA 1.190 64.308 63.100 0.029 0.000 0.763 14 P CB 0.418 32.136 31.700 0.029 0.000 0.807 15 G N 2.228 111.038 108.800 0.017 0.000 2.299 15 G HA2 -0.254 3.706 3.960 0.000 0.000 0.237 15 G HA3 -0.254 3.706 3.960 0.000 0.000 0.237 15 G C 0.453 175.352 174.900 -0.002 0.000 1.027 15 G CA -0.288 44.816 45.100 0.008 0.000 0.619 15 G HN 0.541 nan 8.290 nan 0.000 0.513 16 R N 1.656 122.151 120.500 -0.008 0.000 2.580 16 R HA 0.555 4.895 4.340 0.000 0.000 0.267 16 R C -2.047 174.227 176.300 -0.044 0.000 1.125 16 R CA -0.833 55.252 56.100 -0.025 0.000 1.188 16 R CB 0.686 30.971 30.300 -0.025 0.000 1.155 16 R HN 0.293 nan 8.270 nan 0.000 0.586 17 P HA 0.368 nan 4.420 nan 0.000 0.287 17 P C -1.414 175.804 177.300 -0.136 0.000 1.292 17 P CA -0.620 62.418 63.100 -0.103 0.000 0.879 17 P CB 1.877 33.520 31.700 -0.095 0.000 1.214 18 M N 0.143 119.623 119.600 -0.200 0.000 2.471 18 M HA 0.407 4.887 4.480 0.000 0.000 0.284 18 M C -1.884 174.242 176.300 -0.289 0.000 1.203 18 M CA -0.620 54.543 55.300 -0.228 0.000 0.915 18 M CB 2.726 35.172 32.600 -0.257 0.000 1.734 18 M HN 0.238 nan 8.290 nan 0.000 0.485 19 K N 3.657 123.910 120.400 -0.245 0.000 2.413 19 K HA 0.636 4.956 4.320 0.000 0.000 0.257 19 K C -2.110 174.350 176.600 -0.232 0.000 0.946 19 K CA -0.614 55.529 56.287 -0.241 0.000 0.823 19 K CB 1.435 33.835 32.500 -0.166 0.000 1.109 19 K HN 0.616 nan 8.250 nan 0.000 0.427 20 L N 2.493 123.522 121.223 -0.323 0.000 2.322 20 L HA 0.490 4.830 4.340 0.000 0.000 0.279 20 L C -0.599 176.288 176.870 0.028 0.000 1.036 20 L CA 0.057 54.719 54.840 -0.297 0.000 0.807 20 L CB 1.882 43.465 42.059 -0.794 0.000 1.226 20 L HN 0.675 nan 8.230 nan 0.000 0.433 21 S N 0.927 116.766 115.700 0.233 0.000 2.548 21 S HA 0.652 5.122 4.470 0.000 0.000 0.286 21 S C -1.366 173.460 174.600 0.377 0.000 1.098 21 S CA -0.599 57.845 58.200 0.407 0.000 0.930 21 S CB 1.913 65.342 63.200 0.381 0.000 1.070 21 S HN 0.700 nan 8.310 nan 0.000 0.480 22 c N 3.148 121.885 118.600 0.228 0.000 2.482 22 c HA 0.808 5.378 4.570 0.000 0.000 0.317 22 c C -1.091 172.977 174.090 -0.038 0.000 1.197 22 c CA -0.196 56.183 56.329 0.084 0.000 1.432 22 c CB 0.016 42.475 42.510 -0.085 0.000 2.062 22 c HN 0.681 nan 8.230 nan 0.000 0.471 23 V N 5.701 125.600 119.914 -0.025 0.000 2.409 23 V HA 0.747 4.867 4.120 0.000 0.000 0.291 23 V C 0.573 176.617 176.094 -0.084 0.000 1.020 23 V CA -0.133 62.113 62.300 -0.089 0.000 0.848 23 V CB 1.372 33.159 31.823 -0.060 0.000 0.990 23 V HN 1.143 nan 8.190 nan 0.000 0.430 24 A N 4.059 126.779 122.820 -0.167 0.000 2.312 24 A HA 0.911 5.231 4.320 0.000 0.000 0.326 24 A C -0.049 177.360 177.584 -0.292 0.000 1.172 24 A CA -0.350 51.603 52.037 -0.140 0.000 0.821 24 A CB 1.105 20.113 19.000 0.013 0.000 1.166 24 A HN 0.760 nan 8.150 nan 0.000 0.493 25 S N -0.481 115.068 115.700 -0.253 0.000 2.541 25 S HA 0.707 5.178 4.470 0.000 0.000 0.271 25 S C 0.501 174.964 174.600 -0.229 0.000 1.133 25 S CA 0.148 58.192 58.200 -0.261 0.000 0.876 25 S CB 1.788 64.901 63.200 -0.144 0.000 1.105 25 S HN 2.354 nan 8.310 nan 0.000 0.470 26 G N 0.956 109.625 108.800 -0.219 0.000 2.179 26 G HA2 -0.148 3.812 3.960 0.000 0.000 0.220 26 G HA3 -0.148 3.812 3.960 0.000 0.000 0.220 26 G C -0.259 174.633 174.900 -0.013 0.000 0.990 26 G CA 0.430 45.474 45.100 -0.094 0.000 0.646 26 G HN 1.336 nan 8.290 nan 0.000 0.517 27 F N -1.658 118.236 119.950 -0.093 0.000 2.711 27 F HA 0.741 5.268 4.527 0.000 0.000 0.313 27 F C -0.053 175.787 175.800 0.067 0.000 1.141 27 F CA -0.885 57.093 58.000 -0.037 0.000 0.941 27 F CB 0.587 39.484 39.000 -0.172 0.000 1.349 27 F HN -0.038 nan 8.300 nan 0.000 0.464 28 T N 3.185 117.948 114.554 0.348 0.000 3.182 28 T HA 0.054 4.404 4.350 0.000 0.000 0.274 28 T C 0.824 175.801 174.700 0.462 0.000 0.997 28 T CA 0.127 62.412 62.100 0.308 0.000 1.082 28 T CB -0.820 68.245 68.868 0.328 0.000 1.005 28 T HN 0.586 nan 8.240 nan 0.000 0.688 29 F N 2.905 122.825 119.950 -0.050 0.000 2.111 29 F HA -0.252 4.275 4.527 0.000 0.000 0.300 29 F C 2.523 178.524 175.800 0.334 0.000 1.088 29 F CA 1.870 59.907 58.000 0.062 0.000 1.243 29 F CB -0.261 38.657 39.000 -0.137 0.000 0.996 29 F HN 0.486 nan 8.300 nan 0.000 0.483 30 S N -0.518 115.435 115.700 0.422 0.000 2.442 30 S HA -0.169 4.301 4.470 0.000 0.000 0.236 30 S C 1.437 176.200 174.600 0.273 0.000 1.007 30 S CA 1.397 59.787 58.200 0.317 0.000 0.965 30 S CB -0.509 62.857 63.200 0.277 0.000 0.773 30 S HN 0.430 nan 8.310 nan 0.000 0.504 31 D N -0.212 120.403 120.400 0.359 0.000 2.349 31 D HA 0.135 4.775 4.640 0.000 0.000 0.224 31 D C -0.631 175.708 176.300 0.064 0.000 1.029 31 D CA 0.476 54.607 54.000 0.218 0.000 0.879 31 D CB 0.090 41.008 40.800 0.197 0.000 0.906 31 D HN 0.420 nan 8.370 nan 0.000 0.528 32 Y N -0.983 119.405 120.300 0.146 0.000 2.468 32 Y HA 0.343 4.893 4.550 0.000 0.000 0.342 32 Y C -0.125 175.928 175.900 0.256 0.000 1.021 32 Y CA -1.360 56.826 58.100 0.143 0.000 1.079 32 Y CB 0.822 39.346 38.460 0.106 0.000 1.226 32 Y HN -0.193 nan 8.280 nan 0.000 0.460 33 W N 4.012 125.385 121.300 0.121 0.000 2.322 33 W HA 0.423 5.083 4.660 0.000 0.000 0.307 33 W C -0.710 175.871 176.519 0.104 0.000 1.220 33 W CA -1.531 55.860 57.345 0.077 0.000 1.210 33 W CB 0.538 30.017 29.460 0.032 0.000 1.223 33 W HN 0.207 nan 8.180 nan 0.000 0.511 34 M N 4.434 124.149 119.600 0.191 0.000 2.264 34 M HA 0.314 4.794 4.480 0.000 0.000 0.352 34 M C -0.109 176.232 176.300 0.068 0.000 1.173 34 M CA -0.376 54.969 55.300 0.076 0.000 1.075 34 M CB 0.617 33.203 32.600 -0.024 0.000 1.621 34 M HN 0.348 nan 8.290 nan 0.000 0.457 35 N N 1.679 120.373 118.700 -0.011 0.000 2.242 35 N HA 0.424 5.164 4.740 0.000 0.000 0.292 35 N C -1.825 173.566 175.510 -0.199 0.000 1.125 35 N CA -0.406 52.638 53.050 -0.010 0.000 0.783 35 N CB 2.064 40.621 38.487 0.117 0.000 1.558 35 N HN 0.582 nan 8.380 nan 0.000 0.472 36 W N 0.904 122.163 121.300 -0.068 0.000 2.478 36 W HA 0.561 5.221 4.660 0.000 0.000 0.318 36 W C -0.309 176.153 176.519 -0.096 0.000 1.062 36 W CA -0.558 56.774 57.345 -0.021 0.000 1.210 36 W CB 1.420 30.922 29.460 0.070 0.000 1.325 36 W HN 0.002 nan 8.180 nan 0.000 0.496 37 V N 4.943 124.960 119.914 0.172 0.000 2.531 37 V HA 0.533 4.653 4.120 0.000 0.000 0.301 37 V C -0.082 176.130 176.094 0.197 0.000 1.034 37 V CA -1.248 61.128 62.300 0.128 0.000 0.865 37 V CB 1.512 33.328 31.823 -0.012 0.000 0.995 37 V HN 0.581 nan 8.190 nan 0.000 0.424 38 R N 3.752 124.264 120.500 0.020 0.000 2.787 38 R HA 0.817 5.157 4.340 0.000 0.000 0.271 38 R C -0.891 175.444 176.300 0.058 0.000 0.993 38 R CA -0.842 55.140 56.100 -0.197 0.000 0.993 38 R CB 2.249 32.055 30.300 -0.824 0.000 1.155 38 R HN 0.661 nan 8.270 nan 0.000 0.486 39 Q N 1.304 121.151 119.800 0.078 0.000 2.372 39 Q HA 0.437 4.777 4.340 0.000 0.000 0.273 39 Q C -1.701 174.350 176.000 0.085 0.000 1.078 39 Q CA -0.654 55.248 55.803 0.166 0.000 0.806 39 Q CB 2.329 31.278 28.738 0.351 0.000 1.332 39 Q HN 0.944 nan 8.270 nan 0.000 0.435 40 S N 1.599 117.351 115.700 0.086 0.000 2.570 40 S HA 0.535 5.005 4.470 0.000 0.000 0.270 40 S C -2.427 172.220 174.600 0.078 0.000 1.149 40 S CA -0.951 57.294 58.200 0.075 0.000 0.837 40 S CB 1.719 64.957 63.200 0.063 0.000 1.124 40 S HN 0.615 nan 8.310 nan 0.000 0.465 41 P HA 0.015 nan 4.420 nan 0.000 0.223 41 P C 0.629 177.966 177.300 0.062 0.000 1.151 41 P CA 1.087 64.228 63.100 0.069 0.000 0.787 41 P CB 0.134 31.877 31.700 0.070 0.000 0.788 42 E N 0.484 120.721 120.200 0.061 0.000 2.046 42 E HA -0.064 4.286 4.350 0.000 0.000 0.190 42 E C 1.906 178.538 176.600 0.053 0.000 0.982 42 E CA 1.207 57.639 56.400 0.054 0.000 0.800 42 E CB -0.259 29.473 29.700 0.053 0.000 0.756 42 E HN 0.223 nan 8.360 nan 0.000 0.449 43 K N -0.776 119.659 120.400 0.058 0.000 2.360 43 K HA 0.289 4.609 4.320 0.000 0.000 0.196 43 K C 0.923 177.564 176.600 0.069 0.000 1.049 43 K CA 0.633 56.956 56.287 0.060 0.000 1.049 43 K CB 1.422 33.958 32.500 0.061 0.000 0.881 43 K HN 0.207 nan 8.250 nan 0.000 0.542 44 G N 1.971 110.816 108.800 0.076 0.000 2.498 44 G HA2 -0.279 3.681 3.960 0.000 0.000 0.245 44 G HA3 -0.279 3.681 3.960 0.000 0.000 0.245 44 G C -0.648 174.322 174.900 0.117 0.000 1.204 44 G CA -0.586 44.566 45.100 0.087 0.000 0.933 44 G HN 0.121 nan 8.290 nan 0.000 0.574 45 L N 1.473 122.777 121.223 0.134 0.000 2.260 45 L HA 0.566 4.906 4.340 0.000 0.000 0.289 45 L C 0.423 177.406 176.870 0.188 0.000 1.057 45 L CA -0.114 54.843 54.840 0.195 0.000 0.811 45 L CB 1.362 43.555 42.059 0.224 0.000 1.184 45 L HN 0.665 nan 8.230 nan 0.000 0.429 46 E N 3.692 124.002 120.200 0.184 0.000 2.185 46 E HA 0.126 4.477 4.350 0.000 0.000 0.261 46 E C -1.289 175.444 176.600 0.222 0.000 0.879 46 E CA -0.826 55.681 56.400 0.178 0.000 0.756 46 E CB 1.181 30.945 29.700 0.107 0.000 1.152 46 E HN 0.474 nan 8.360 nan 0.000 0.416 47 W N 6.013 127.360 121.300 0.079 0.000 2.216 47 W HA 0.213 4.873 4.660 0.000 0.000 0.326 47 W C 0.347 176.930 176.519 0.106 0.000 1.319 47 W CA 0.207 57.597 57.345 0.075 0.000 1.213 47 W CB 1.026 30.504 29.460 0.030 0.000 1.171 47 W HN 0.387 nan 8.180 nan 0.000 0.557 48 V N 2.192 121.729 119.914 -0.627 0.000 3.159 48 V HA 0.667 4.787 4.120 0.000 0.000 0.234 48 V C 0.295 175.872 176.094 -0.862 0.000 1.313 48 V CA 0.446 62.427 62.300 -0.532 0.000 1.271 48 V CB -0.480 31.322 31.823 -0.035 0.000 1.053 48 V HN 0.909 nan 8.190 nan 0.000 0.476 49 A N 0.232 122.562 122.820 -0.817 0.000 2.556 49 A HA 0.841 5.161 4.320 0.000 0.000 0.294 49 A C -1.146 176.258 177.584 -0.300 0.000 1.091 49 A CA -0.407 51.343 52.037 -0.478 0.000 0.704 49 A CB 1.968 21.041 19.000 0.122 0.000 1.300 49 A HN 0.607 nan 8.150 nan 0.000 0.406 50 Q N 0.631 120.394 119.800 -0.062 0.000 2.315 50 Q HA 0.711 5.051 4.340 0.000 0.000 0.273 50 Q C -2.265 173.746 176.000 0.019 0.000 1.053 50 Q CA -0.514 55.385 55.803 0.160 0.000 0.817 50 Q CB 2.005 31.047 28.738 0.507 0.000 1.326 50 Q HN 0.882 nan 8.270 nan 0.000 0.423 51 I N 3.210 123.789 120.570 0.014 0.000 2.478 51 I HA 0.490 4.660 4.170 0.000 0.000 0.287 51 I C -0.942 175.111 176.117 -0.107 0.000 1.042 51 I CA -0.534 60.742 61.300 -0.040 0.000 1.067 51 I CB 1.414 39.438 38.000 0.041 0.000 1.233 51 I HN 0.725 nan 8.210 nan 0.000 0.431 52 R N 4.245 124.555 120.500 -0.316 0.000 2.583 52 R HA 0.313 4.653 4.340 0.000 0.000 0.268 52 R C 0.153 176.395 176.300 -0.098 0.000 1.101 52 R CA -0.497 55.203 56.100 -0.667 0.000 1.180 52 R CB 0.370 29.930 30.300 -1.233 0.000 1.128 52 R HN 0.716 nan 8.270 nan 0.000 0.568 53 N N 0.280 119.021 118.700 0.069 0.000 2.332 53 N HA -0.027 4.713 4.740 0.000 0.000 0.282 53 N C 0.479 175.825 175.510 -0.274 0.000 1.288 53 N CA -0.220 52.905 53.050 0.125 0.000 0.949 53 N CB 0.189 38.836 38.487 0.267 0.000 1.108 53 N HN 0.456 nan 8.380 nan 0.000 0.542 54 K N -0.463 119.679 120.400 -0.430 0.000 2.097 54 K HA -0.025 4.295 4.320 0.000 0.000 0.206 54 K C -0.903 175.514 176.600 -0.305 0.000 1.049 54 K CA 1.065 56.966 56.287 -0.643 0.000 0.933 54 K CB -1.036 31.297 32.500 -0.278 0.000 0.717 54 K HN 0.371 nan 8.250 nan 0.000 0.442 55 P HA -0.138 nan 4.420 nan 0.000 0.218 55 P C 0.176 177.258 177.300 -0.363 0.000 1.148 55 P CA 1.194 64.179 63.100 -0.192 0.000 0.822 55 P CB 0.044 31.677 31.700 -0.112 0.000 0.784 56 Y N -1.707 118.562 120.300 -0.051 0.000 2.493 56 Y HA 0.203 4.753 4.550 0.000 0.000 0.275 56 Y C 0.509 176.335 175.900 -0.122 0.000 1.183 56 Y CA -0.074 58.001 58.100 -0.043 0.000 1.258 56 Y CB -1.163 37.299 38.460 0.004 0.000 1.108 56 Y HN -0.060 nan 8.280 nan 0.000 0.521 57 N N -0.847 117.767 118.700 -0.143 0.000 2.741 57 N HA -0.305 4.435 4.740 0.000 0.000 0.250 57 N C -0.955 174.550 175.510 -0.010 0.000 1.115 57 N CA 0.466 53.448 53.050 -0.113 0.000 0.724 57 N CB -1.372 37.104 38.487 -0.018 0.000 1.090 57 N HN 0.421 nan 8.380 nan 0.000 0.558 58 Y N -1.817 118.499 120.300 0.026 0.000 3.721 58 Y HA -0.276 4.274 4.550 0.000 0.000 0.218 58 Y C 0.531 176.382 175.900 -0.082 0.000 1.188 58 Y CA 0.834 58.924 58.100 -0.018 0.000 1.607 58 Y CB -2.265 36.206 38.460 0.017 0.000 1.496 58 Y HN 0.344 nan 8.280 nan 0.000 0.626 59 E N 0.645 120.835 120.200 -0.017 0.000 2.442 59 E HA 0.220 4.570 4.350 0.000 0.000 0.262 59 E C 0.793 177.216 176.600 -0.296 0.000 1.004 59 E CA 0.768 57.075 56.400 -0.155 0.000 0.928 59 E CB 0.602 30.216 29.700 -0.143 0.000 0.937 59 E HN 0.355 nan 8.360 nan 0.000 0.446 60 T N 0.367 114.643 114.554 -0.463 0.000 2.856 60 T HA 0.557 4.907 4.350 0.000 0.000 0.283 60 T C -0.954 173.165 174.700 -0.967 0.000 1.008 60 T CA -0.767 61.001 62.100 -0.553 0.000 0.997 60 T CB 0.631 69.242 68.868 -0.428 0.000 0.992 60 T HN 0.275 nan 8.240 nan 0.000 0.454 61 Y N 0.403 120.470 120.300 -0.388 0.000 2.477 61 Y HA 0.666 5.216 4.550 0.000 0.000 0.347 61 Y C -0.952 174.740 175.900 -0.346 0.000 0.981 61 Y CA -1.181 56.813 58.100 -0.176 0.000 1.033 61 Y CB 1.960 40.508 38.460 0.146 0.000 1.245 61 Y HN 0.706 nan 8.280 nan 0.000 0.455 62 Y N -0.830 119.642 120.300 0.287 0.000 2.605 62 Y HA 0.559 5.109 4.550 0.000 0.000 0.343 62 Y C 0.019 176.002 175.900 0.138 0.000 1.036 62 Y CA -1.432 56.682 58.100 0.023 0.000 1.065 62 Y CB 1.854 40.315 38.460 0.001 0.000 1.288 62 Y HN 0.440 nan 8.280 nan 0.000 0.481 63 S N 1.071 116.859 115.700 0.147 0.000 2.592 63 S HA 0.021 4.491 4.470 0.000 0.000 0.271 63 S C 0.415 175.097 174.600 0.137 0.000 1.326 63 S CA -0.584 57.754 58.200 0.230 0.000 1.024 63 S CB 0.553 63.814 63.200 0.102 0.000 0.921 63 S HN 0.654 nan 8.310 nan 0.000 0.527 64 D N 1.884 122.362 120.400 0.130 0.000 2.144 64 D HA -0.103 4.538 4.640 0.000 0.000 0.199 64 D C 2.078 178.374 176.300 -0.006 0.000 0.984 64 D CA 1.554 55.594 54.000 0.067 0.000 0.834 64 D CB -0.427 40.410 40.800 0.063 0.000 0.955 64 D HN 0.621 nan 8.370 nan 0.000 0.465 65 S N 0.142 115.828 115.700 -0.023 0.000 2.442 65 S HA -0.110 4.360 4.470 0.000 0.000 0.236 65 S C 1.961 176.431 174.600 -0.217 0.000 1.007 65 S CA 1.119 59.266 58.200 -0.088 0.000 0.965 65 S CB -0.243 62.919 63.200 -0.064 0.000 0.773 65 S HN 0.275 nan 8.310 nan 0.000 0.504 66 V N -2.580 117.158 119.914 -0.293 0.000 3.432 66 V HA 0.410 4.530 4.120 0.000 0.000 0.298 66 V C 0.400 176.256 176.094 -0.396 0.000 1.464 66 V CA -0.598 61.355 62.300 -0.580 0.000 1.046 66 V CB -0.481 30.697 31.823 -1.076 0.000 0.887 66 V HN 0.290 nan 8.190 nan 0.000 0.441 67 K N 1.644 121.918 120.400 -0.209 0.000 2.484 67 K HA 0.306 4.627 4.320 0.000 0.000 0.280 67 K C 1.280 177.760 176.600 -0.199 0.000 1.013 67 K CA 1.300 57.474 56.287 -0.188 0.000 1.029 67 K CB 0.099 32.589 32.500 -0.016 0.000 0.902 67 K HN 0.984 nan 8.250 nan 0.000 0.481 68 G N 3.883 112.528 108.800 -0.260 0.000 2.179 68 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 68 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 68 G C 0.747 175.572 174.900 -0.124 0.000 0.977 68 G CA 0.578 45.582 45.100 -0.160 0.000 0.641 68 G HN 0.760 nan 8.290 nan 0.000 0.533 69 R N -1.742 118.680 120.500 -0.131 0.000 2.350 69 R HA 0.382 4.722 4.340 0.000 0.000 0.199 69 R C 0.098 176.531 176.300 0.223 0.000 0.876 69 R CA 0.031 56.143 56.100 0.020 0.000 1.062 69 R CB 0.436 30.740 30.300 0.007 0.000 1.263 69 R HN 0.215 nan 8.270 nan 0.000 0.641 70 F N 0.838 120.631 119.950 -0.261 0.000 2.422 70 F HA 0.446 4.973 4.527 0.000 0.000 0.333 70 F C 0.189 175.783 175.800 -0.344 0.000 1.095 70 F CA -0.966 56.887 58.000 -0.246 0.000 1.038 70 F CB 2.027 40.921 39.000 -0.175 0.000 1.156 70 F HN -0.308 nan 8.300 nan 0.000 0.483 71 T N 4.719 119.277 114.554 0.007 0.000 2.881 71 T HA 0.479 4.829 4.350 0.000 0.000 0.291 71 T C -0.640 174.183 174.700 0.205 0.000 0.990 71 T CA -0.391 61.754 62.100 0.076 0.000 0.976 71 T CB 0.983 69.866 68.868 0.025 0.000 0.970 71 T HN 0.474 nan 8.240 nan 0.000 0.438 72 I N 3.832 124.643 120.570 0.401 0.000 2.437 72 I HA 0.704 4.874 4.170 0.000 0.000 0.298 72 I C -0.096 176.166 176.117 0.242 0.000 0.984 72 I CA -0.117 61.370 61.300 0.312 0.000 1.214 72 I CB 1.020 39.215 38.000 0.325 0.000 1.365 72 I HN 0.738 nan 8.210 nan 0.000 0.469 73 S N 7.262 123.115 115.700 0.255 0.000 2.618 73 S HA 0.683 5.153 4.470 0.000 0.000 0.277 73 S C -0.875 173.851 174.600 0.211 0.000 1.138 73 S CA -0.927 57.400 58.200 0.212 0.000 0.844 73 S CB 2.262 65.597 63.200 0.226 0.000 1.127 73 S HN 0.831 nan 8.310 nan 0.000 0.474 74 R N 0.309 120.883 120.500 0.123 0.000 2.725 74 R HA 0.530 4.871 4.340 0.000 0.000 0.277 74 R C -2.311 174.017 176.300 0.046 0.000 0.987 74 R CA -0.390 55.766 56.100 0.093 0.000 0.901 74 R CB 1.820 32.167 30.300 0.079 0.000 1.207 74 R HN 0.777 nan 8.270 nan 0.000 0.463 75 D N 2.663 123.124 120.400 0.103 0.000 2.346 75 D HA 0.144 4.784 4.640 0.000 0.000 0.255 75 D C -0.420 175.921 176.300 0.068 0.000 1.276 75 D CA -0.337 53.704 54.000 0.068 0.000 0.941 75 D CB 1.398 42.273 40.800 0.125 0.000 1.199 75 D HN 0.505 nan 8.370 nan 0.000 0.537 76 D N 0.568 121.061 120.400 0.155 0.000 2.178 76 D HA -0.175 4.466 4.640 0.000 0.000 0.201 76 D C 1.955 178.278 176.300 0.037 0.000 0.980 76 D CA 1.006 55.146 54.000 0.232 0.000 0.842 76 D CB 0.117 41.116 40.800 0.331 0.000 0.948 76 D HN 0.438 nan 8.370 nan 0.000 0.472 77 S N 0.136 115.849 115.700 0.022 0.000 2.399 77 S HA -0.157 4.314 4.470 0.000 0.000 0.231 77 S C 1.563 176.119 174.600 -0.074 0.000 1.022 77 S CA 1.030 59.224 58.200 -0.010 0.000 0.983 77 S CB -0.006 63.198 63.200 0.007 0.000 0.803 77 S HN 0.168 nan 8.310 nan 0.000 0.480 78 K N 0.282 120.616 120.400 -0.110 0.000 2.353 78 K HA 0.305 4.625 4.320 0.000 0.000 0.195 78 K C 0.169 176.553 176.600 -0.361 0.000 1.031 78 K CA 0.424 56.615 56.287 -0.160 0.000 1.079 78 K CB 0.385 32.850 32.500 -0.058 0.000 0.857 78 K HN 0.271 nan 8.250 nan 0.000 0.535 79 S N 1.125 116.434 115.700 -0.651 0.000 3.682 79 S HA -0.117 4.353 4.470 0.000 0.000 0.354 79 S C -0.633 173.264 174.600 -1.171 0.000 1.034 79 S CA 0.480 57.785 58.200 -1.492 0.000 1.084 79 S CB -1.055 61.572 63.200 -0.955 0.000 0.903 79 S HN 0.312 nan 8.310 nan 0.000 0.470 80 S N -0.070 115.208 115.700 -0.703 0.000 2.548 80 S HA 0.774 5.244 4.470 0.000 0.000 0.286 80 S C -0.120 174.272 174.600 -0.348 0.000 1.098 80 S CA -0.759 57.180 58.200 -0.435 0.000 0.930 80 S CB 2.243 65.198 63.200 -0.408 0.000 1.070 80 S HN 0.315 nan 8.310 nan 0.000 0.480 81 V N 2.107 121.782 119.914 -0.397 0.000 2.823 81 V HA 0.654 4.774 4.120 0.000 0.000 0.312 81 V C -1.695 174.180 176.094 -0.365 0.000 1.072 81 V CA -0.813 61.352 62.300 -0.225 0.000 0.937 81 V CB 1.236 33.078 31.823 0.031 0.000 1.013 81 V HN 0.872 nan 8.190 nan 0.000 0.430 82 Y N 2.696 123.209 120.300 0.355 0.000 2.536 82 Y HA 0.787 5.337 4.550 0.000 0.000 0.347 82 Y C -0.573 175.445 175.900 0.198 0.000 1.000 82 Y CA -1.205 57.060 58.100 0.275 0.000 1.051 82 Y CB 2.048 40.572 38.460 0.105 0.000 1.259 82 Y HN 0.520 nan 8.280 nan 0.000 0.468 83 L N 2.943 124.162 121.223 -0.006 0.000 2.388 83 L HA 0.491 4.831 4.340 0.000 0.000 0.267 83 L C -0.957 175.681 176.870 -0.387 0.000 0.995 83 L CA -0.697 53.909 54.840 -0.390 0.000 0.864 83 L CB 1.218 42.521 42.059 -1.260 0.000 1.216 83 L HN 0.667 nan 8.230 nan 0.000 0.430 84 Q N 4.917 124.577 119.800 -0.233 0.000 2.296 84 Q HA 0.586 4.926 4.340 0.000 0.000 0.257 84 Q C -1.365 174.404 176.000 -0.386 0.000 0.942 84 Q CA 0.340 55.990 55.803 -0.254 0.000 0.939 84 Q CB 1.005 29.664 28.738 -0.131 0.000 1.198 84 Q HN 0.657 nan 8.270 nan 0.000 0.429 85 M N 3.883 123.165 119.600 -0.529 0.000 2.227 85 M HA 0.509 4.989 4.480 0.000 0.000 0.335 85 M C -0.643 175.476 176.300 -0.301 0.000 1.053 85 M CA -0.707 54.154 55.300 -0.731 0.000 0.973 85 M CB 1.688 33.583 32.600 -1.175 0.000 1.623 85 M HN 0.488 nan 8.290 nan 0.000 0.434 86 N N 1.246 119.898 118.700 -0.080 0.000 2.457 86 N HA 0.306 5.046 4.740 0.000 0.000 0.290 86 N C -0.405 175.137 175.510 0.053 0.000 1.232 86 N CA -0.614 52.421 53.050 -0.024 0.000 0.852 86 N CB 1.221 39.698 38.487 -0.017 0.000 1.313 86 N HN 0.753 nan 8.380 nan 0.000 0.522 87 N N 0.098 118.809 118.700 0.019 0.000 2.698 87 N HA -0.210 4.530 4.740 0.000 0.000 0.258 87 N C -0.987 174.562 175.510 0.064 0.000 0.978 87 N CA 0.199 53.267 53.050 0.030 0.000 0.777 87 N CB -1.079 37.421 38.487 0.021 0.000 0.907 87 N HN 0.446 nan 8.380 nan 0.000 0.543 88 L N 0.262 121.523 121.223 0.064 0.000 2.483 88 L HA 0.143 4.483 4.340 0.000 0.000 0.276 88 L C 1.358 178.274 176.870 0.077 0.000 1.213 88 L CA 0.539 55.437 54.840 0.096 0.000 0.843 88 L CB 0.437 42.521 42.059 0.040 0.000 1.107 88 L HN 0.316 nan 8.230 nan 0.000 0.487 89 R N 1.146 121.703 120.500 0.096 0.000 2.912 89 R HA 0.502 4.842 4.340 0.000 0.000 0.262 89 R C 0.652 177.003 176.300 0.085 0.000 1.057 89 R CA -0.425 55.718 56.100 0.072 0.000 0.981 89 R CB 1.276 31.609 30.300 0.055 0.000 1.201 89 R HN 0.678 nan 8.270 nan 0.000 0.484 90 A N 1.047 123.910 122.820 0.071 0.000 1.978 90 A HA -0.222 4.099 4.320 0.000 0.000 0.220 90 A C 1.683 179.321 177.584 0.089 0.000 1.170 90 A CA 1.982 54.067 52.037 0.080 0.000 0.636 90 A CB -0.621 18.418 19.000 0.064 0.000 0.810 90 A HN 0.856 nan 8.150 nan 0.000 0.448 91 E N -0.306 119.941 120.200 0.078 0.000 2.338 91 E HA -0.147 4.203 4.350 0.000 0.000 0.197 91 E C 0.338 177.002 176.600 0.106 0.000 1.007 91 E CA 1.014 57.459 56.400 0.076 0.000 0.849 91 E CB -0.288 29.442 29.700 0.050 0.000 0.774 91 E HN 0.521 nan 8.360 nan 0.000 0.506 92 D N 0.692 121.183 120.400 0.151 0.000 2.349 92 D HA 0.021 4.661 4.640 0.000 0.000 0.224 92 D C 0.539 177.014 176.300 0.293 0.000 1.029 92 D CA 0.172 54.328 54.000 0.260 0.000 0.879 92 D CB 0.034 41.037 40.800 0.338 0.000 0.906 92 D HN 0.285 nan 8.370 nan 0.000 0.528 93 M N 0.793 120.510 119.600 0.194 0.000 2.239 93 M HA 0.323 4.804 4.480 0.000 0.000 0.348 93 M C 0.413 176.817 176.300 0.173 0.000 1.239 93 M CA 0.789 56.202 55.300 0.187 0.000 1.114 93 M CB 0.517 33.200 32.600 0.139 0.000 1.641 93 M HN 0.141 nan 8.290 nan 0.000 0.453 94 G N 4.306 113.224 108.800 0.197 0.000 2.345 94 G HA2 0.228 4.188 3.960 0.000 0.000 0.285 94 G HA3 0.228 4.188 3.960 0.000 0.000 0.285 94 G C -1.701 173.269 174.900 0.116 0.000 1.297 94 G CA -1.068 44.093 45.100 0.102 0.000 0.875 94 G HN 0.757 nan 8.290 nan 0.000 0.506 95 I N 0.820 121.384 120.570 -0.010 0.000 2.315 95 I HA 0.379 4.549 4.170 0.000 0.000 0.291 95 I C -0.879 175.120 176.117 -0.197 0.000 1.006 95 I CA -0.566 60.680 61.300 -0.090 0.000 1.265 95 I CB 1.164 39.031 38.000 -0.222 0.000 1.387 95 I HN 0.340 nan 8.210 nan 0.000 0.475 96 Y N 5.918 126.135 120.300 -0.139 0.000 2.328 96 Y HA 0.412 4.962 4.550 0.000 0.000 0.337 96 Y C -0.544 175.408 175.900 0.087 0.000 1.008 96 Y CA -0.378 57.755 58.100 0.055 0.000 1.129 96 Y CB 0.945 39.450 38.460 0.075 0.000 1.185 96 Y HN 0.330 nan 8.280 nan 0.000 0.476 97 Y N 1.633 122.172 120.300 0.398 0.000 2.377 97 Y HA 0.433 4.983 4.550 0.000 0.000 0.339 97 Y C -0.002 175.896 175.900 -0.002 0.000 1.011 97 Y CA -1.046 57.192 58.100 0.229 0.000 1.093 97 Y CB 1.408 39.968 38.460 0.167 0.000 1.201 97 Y HN 0.601 nan 8.280 nan 0.000 0.455 98 c N 3.851 122.403 118.600 -0.080 0.000 2.369 98 c HA 0.822 5.392 4.570 0.000 0.000 0.358 98 c C 0.078 173.943 174.090 -0.375 0.000 1.274 98 c CA -0.024 55.917 56.329 -0.646 0.000 1.935 98 c CB -1.179 40.891 42.510 -0.735 0.000 2.431 98 c HN 0.927 nan 8.230 nan 0.000 0.545 99 T N 2.580 116.878 114.554 -0.426 0.000 2.903 99 T HA 0.766 5.116 4.350 0.000 0.000 0.299 99 T C -0.728 173.930 174.700 -0.070 0.000 1.093 99 T CA -0.462 61.451 62.100 -0.312 0.000 1.002 99 T CB 1.507 70.076 68.868 -0.497 0.000 1.127 99 T HN 1.009 nan 8.240 nan 0.000 0.488 100 S N 1.262 116.948 115.700 -0.024 0.000 2.561 100 S HA 0.650 5.120 4.470 0.000 0.000 0.303 100 S C -1.645 173.025 174.600 0.116 0.000 1.110 100 S CA -0.866 57.389 58.200 0.092 0.000 1.034 100 S CB 0.600 63.708 63.200 -0.153 0.000 1.010 100 S HN 0.673 nan 8.310 nan 0.000 0.482 101 Y N 1.776 122.208 120.300 0.220 0.000 2.334 101 Y HA 0.700 5.250 4.550 0.000 0.000 0.336 101 Y C 0.919 176.802 175.900 -0.028 0.000 0.960 101 Y CA -0.235 57.930 58.100 0.109 0.000 1.164 101 Y CB 1.815 40.296 38.460 0.035 0.000 1.155 101 Y HN 1.035 nan 8.280 nan 0.000 0.478 102 G N 0.937 109.613 108.800 -0.207 0.000 2.990 102 G HA2 0.077 4.037 3.960 0.000 0.000 0.208 102 G HA3 0.077 4.037 3.960 0.000 0.000 0.208 102 G C -0.355 174.292 174.900 -0.421 0.000 1.334 102 G CA -0.241 44.425 45.100 -0.723 0.000 1.024 102 G HN 0.546 nan 8.290 nan 0.000 0.574 103 Y N -1.011 118.948 120.300 -0.567 0.000 2.389 103 Y HA 0.193 4.743 4.550 0.000 0.000 0.292 103 Y C 2.467 178.120 175.900 -0.411 0.000 1.117 103 Y CA 1.502 59.300 58.100 -0.503 0.000 1.195 103 Y CB 0.380 38.477 38.460 -0.605 0.000 1.076 103 Y HN 0.408 nan 8.280 nan 0.000 0.548 104 H N -0.807 118.164 119.070 -0.165 0.000 2.592 104 H HA 0.454 5.011 4.556 0.000 0.000 0.265 104 H C 0.901 176.116 175.328 -0.188 0.000 0.955 104 H CA 0.831 56.777 56.048 -0.170 0.000 1.175 104 H CB 0.691 30.443 29.762 -0.016 0.000 1.433 104 H HN 0.396 nan 8.280 nan 0.000 0.537 105 G N -0.676 108.048 108.800 -0.125 0.000 2.341 105 G HA2 0.531 4.491 3.960 0.000 0.000 0.299 105 G HA3 0.531 4.491 3.960 0.000 0.000 0.299 105 G C -1.713 172.945 174.900 -0.404 0.000 1.274 105 G CA -0.064 44.876 45.100 -0.267 0.000 0.853 105 G HN 0.371 nan 8.290 nan 0.000 0.493 106 A N -1.321 121.084 122.820 -0.690 0.000 2.589 106 A HA 0.838 5.158 4.320 0.000 0.000 0.296 106 A C -2.070 174.972 177.584 -0.904 0.000 1.062 106 A CA -0.600 50.953 52.037 -0.808 0.000 0.686 106 A CB 1.284 19.628 19.000 -1.093 0.000 1.282 106 A HN 1.210 nan 8.150 nan 0.000 0.404 107 Y N -0.826 119.339 120.300 -0.224 0.000 2.512 107 Y HA 0.699 5.249 4.550 0.000 0.000 0.348 107 Y C -0.941 175.012 175.900 0.088 0.000 0.990 107 Y CA -0.583 57.478 58.100 -0.065 0.000 1.033 107 Y CB 1.834 40.157 38.460 -0.228 0.000 1.259 107 Y HN 0.733 nan 8.280 nan 0.000 0.461 108 W N 0.812 122.138 121.300 0.044 0.000 2.736 108 W HA 0.694 5.354 4.660 0.000 0.000 0.335 108 W C 0.400 176.977 176.519 0.097 0.000 1.059 108 W CA -1.233 56.136 57.345 0.039 0.000 1.226 108 W CB 1.704 31.133 29.460 -0.052 0.000 1.416 108 W HN 0.707 nan 8.180 nan 0.000 0.505 109 G N 1.021 110.002 108.800 0.301 0.000 2.611 109 G HA2 0.110 4.071 3.960 0.000 0.000 0.273 109 G HA3 0.110 4.071 3.960 0.000 0.000 0.273 109 G C 0.375 175.507 174.900 0.386 0.000 1.305 109 G CA -0.234 45.030 45.100 0.273 0.000 1.010 109 G HN 0.432 nan 8.290 nan 0.000 0.509 110 Q N -0.343 119.634 119.800 0.294 0.000 2.425 110 Q HA 0.193 4.533 4.340 0.000 0.000 0.204 110 Q C 1.310 177.504 176.000 0.324 0.000 0.933 110 Q CA 0.756 56.737 55.803 0.297 0.000 0.939 110 Q CB 0.093 28.936 28.738 0.176 0.000 1.044 110 Q HN 1.133 nan 8.270 nan 0.000 0.513 111 G N 0.809 109.772 108.800 0.271 0.000 2.733 111 G HA2 -0.192 3.768 3.960 0.000 0.000 0.686 111 G HA3 -0.192 3.768 3.960 0.000 0.000 0.686 111 G C -0.679 174.209 174.900 -0.019 0.000 1.373 111 G CA 0.007 45.074 45.100 -0.054 0.000 0.838 111 G HN 0.162 nan 8.290 nan 0.000 0.588 112 T N 0.205 114.746 114.554 -0.022 0.000 2.916 112 T HA 0.554 4.904 4.350 0.000 0.000 0.298 112 T C -0.438 174.277 174.700 0.025 0.000 1.031 112 T CA -0.445 61.668 62.100 0.023 0.000 0.993 112 T CB 1.272 70.177 68.868 0.062 0.000 1.045 112 T HN 1.509 nan 8.240 nan 0.000 0.454 113 L N 5.924 127.151 121.223 0.007 0.000 2.319 113 L HA 0.633 4.973 4.340 0.000 0.000 0.280 113 L C -0.813 176.068 176.870 0.019 0.000 1.099 113 L CA 0.109 54.961 54.840 0.020 0.000 0.828 113 L CB 0.785 42.838 42.059 -0.010 0.000 1.150 113 L HN 0.474 nan 8.230 nan 0.000 0.442 114 V N 4.817 124.776 119.914 0.074 0.000 2.378 114 V HA 0.429 4.549 4.120 0.000 0.000 0.288 114 V C -0.019 176.110 176.094 0.059 0.000 1.016 114 V CA -0.464 61.850 62.300 0.023 0.000 0.840 114 V CB 1.610 33.415 31.823 -0.030 0.000 0.994 114 V HN 0.856 nan 8.190 nan 0.000 0.431 115 T N 4.849 119.415 114.554 0.020 0.000 2.758 115 T HA 0.488 4.839 4.350 0.000 0.000 0.285 115 T C -0.259 174.484 174.700 0.071 0.000 0.981 115 T CA -0.325 61.804 62.100 0.048 0.000 0.965 115 T CB 1.458 70.316 68.868 -0.016 0.000 0.927 115 T HN 0.302 nan 8.240 nan 0.000 0.448 116 V N 3.752 123.729 119.914 0.104 0.000 2.293 116 V HA 0.724 4.844 4.120 0.000 0.000 0.275 116 V C 0.039 176.211 176.094 0.130 0.000 1.021 116 V CA -0.406 61.953 62.300 0.098 0.000 0.815 116 V CB 0.746 32.622 31.823 0.088 0.000 1.025 116 V HN 0.951 nan 8.190 nan 0.000 0.448 117 S N 3.743 119.530 115.700 0.146 0.000 2.552 117 S HA 0.685 5.155 4.470 0.000 0.000 0.272 117 S C 0.378 175.043 174.600 0.108 0.000 1.150 117 S CA 0.224 58.516 58.200 0.152 0.000 0.849 117 S CB 2.058 65.434 63.200 0.295 0.000 1.113 117 S HN 0.898 nan 8.310 nan 0.000 0.458 118 A N 1.764 124.610 122.820 0.044 0.000 2.275 118 A HA 0.710 5.030 4.320 0.000 0.000 0.212 118 A C 1.132 178.705 177.584 -0.018 0.000 1.201 118 A CA 0.572 52.618 52.037 0.016 0.000 0.843 118 A CB -0.844 18.153 19.000 -0.004 0.000 0.873 118 A HN 1.434 nan 8.150 nan 0.000 0.492 119 A N 0.938 123.714 122.820 -0.074 0.000 2.425 119 A HA 0.462 4.782 4.320 0.000 0.000 0.242 119 A C 0.486 178.034 177.584 -0.060 0.000 1.077 119 A CA -0.113 51.791 52.037 -0.221 0.000 0.781 119 A CB 0.093 18.670 19.000 -0.704 0.000 1.020 119 A HN 0.585 nan 8.150 nan 0.000 0.494 120 K N 0.807 121.173 120.400 -0.056 0.000 2.110 120 K HA 0.469 4.789 4.320 0.000 0.000 0.263 120 K C -0.633 176.080 176.600 0.188 0.000 0.975 120 K CA -0.386 55.943 56.287 0.070 0.000 0.895 120 K CB 0.794 33.315 32.500 0.034 0.000 1.060 120 K HN 0.426 nan 8.250 nan 0.000 0.448 121 T N 2.554 117.253 114.554 0.242 0.000 2.871 121 T HA 0.027 4.377 4.350 0.000 0.000 0.296 121 T C -0.472 174.383 174.700 0.259 0.000 0.998 121 T CA 0.324 62.608 62.100 0.306 0.000 1.162 121 T CB 0.174 69.150 68.868 0.180 0.000 0.947 121 T HN 0.569 nan 8.240 nan 0.000 0.536 122 T N 3.164 117.923 114.554 0.342 0.000 2.812 122 T HA 0.604 4.955 4.350 0.000 0.000 0.282 122 T C 0.299 175.169 174.700 0.283 0.000 0.990 122 T CA -0.690 61.557 62.100 0.245 0.000 0.960 122 T CB 1.413 70.395 68.868 0.190 0.000 0.948 122 T HN 0.758 nan 8.240 nan 0.000 0.438 123 A N 5.444 128.388 122.820 0.207 0.000 2.425 123 A HA 0.608 4.928 4.320 0.000 0.000 0.242 123 A C -2.063 175.569 177.584 0.080 0.000 1.077 123 A CA -0.996 51.153 52.037 0.186 0.000 0.781 123 A CB -0.225 18.847 19.000 0.119 0.000 1.020 123 A HN 0.550 nan 8.150 nan 0.000 0.494 124 P HA 0.344 nan 4.420 nan 0.000 0.280 124 P C -0.812 176.428 177.300 -0.101 0.000 1.272 124 P CA -0.471 62.592 63.100 -0.061 0.000 0.819 124 P CB 1.349 32.893 31.700 -0.261 0.000 1.122 125 S N 0.047 115.661 115.700 -0.143 0.000 2.474 125 S HA 0.341 4.811 4.470 0.000 0.000 0.321 125 S C -0.148 174.107 174.600 -0.576 0.000 1.080 125 S CA -0.591 57.400 58.200 -0.348 0.000 1.106 125 S CB 0.610 63.649 63.200 -0.268 0.000 0.984 125 S HN 0.164 nan 8.310 nan 0.000 0.464 126 V N 5.042 124.614 119.914 -0.570 0.000 2.364 126 V HA 0.401 4.521 4.120 0.000 0.000 0.272 126 V C -1.177 174.633 176.094 -0.474 0.000 1.036 126 V CA -0.471 61.569 62.300 -0.433 0.000 0.880 126 V CB -0.079 31.595 31.823 -0.249 0.000 0.991 126 V HN 0.745 nan 8.190 nan 0.000 0.460 127 Y N 6.348 126.648 120.300 0.001 0.000 2.393 127 Y HA 0.557 5.107 4.550 0.000 0.000 0.341 127 Y C -2.196 173.719 175.900 0.025 0.000 0.988 127 Y CA -3.237 54.873 58.100 0.017 0.000 1.078 127 Y CB 2.033 40.509 38.460 0.028 0.000 1.203 127 Y HN 0.417 nan 8.280 nan 0.000 0.453 128 P HA 0.191 nan 4.420 nan 0.000 0.284 128 P C -1.076 176.314 177.300 0.150 0.000 1.253 128 P CA -0.303 62.890 63.100 0.156 0.000 0.800 128 P CB 1.528 33.316 31.700 0.148 0.000 0.961 129 L N 2.741 124.049 121.223 0.142 0.000 2.295 129 L HA 0.561 4.901 4.340 0.000 0.000 0.281 129 L C 0.539 177.445 176.870 0.060 0.000 1.018 129 L CA -0.829 54.071 54.840 0.101 0.000 0.841 129 L CB 0.209 42.330 42.059 0.102 0.000 1.218 129 L HN 0.438 nan 8.230 nan 0.000 0.424 130 A N 5.257 128.115 122.820 0.064 0.000 2.330 130 A HA 0.934 5.255 4.320 0.000 0.000 0.329 130 A C -2.345 175.268 177.584 0.048 0.000 1.135 130 A CA -1.409 50.658 52.037 0.049 0.000 0.817 130 A CB 0.428 19.534 19.000 0.177 0.000 1.269 130 A HN 0.547 nan 8.150 nan 0.000 0.469 131 P HA 0.215 nan 4.420 nan 0.000 0.266 131 P C 0.476 177.826 177.300 0.083 0.000 1.186 131 P CA 0.532 63.669 63.100 0.063 0.000 0.767 131 P CB 0.449 32.216 31.700 0.111 0.000 0.820 132 G N 1.385 110.218 108.800 0.056 0.000 2.503 132 G HA2 0.415 4.375 3.960 0.000 0.000 0.257 132 G HA3 0.415 4.375 3.960 0.000 0.000 0.257 132 G C -0.157 174.776 174.900 0.055 0.000 1.214 132 G CA 0.139 45.268 45.100 0.049 0.000 0.839 132 G HN 0.628 nan 8.290 nan 0.000 0.559 133 T N -0.457 114.125 114.554 0.046 0.000 0.541 133 T HA -0.259 4.091 4.350 0.000 0.000 0.774 133 T C 1.888 176.621 174.700 0.055 0.000 0.992 133 T CA 1.570 63.695 62.100 0.042 0.000 4.077 133 T CB -1.215 67.674 68.868 0.035 0.000 2.303 133 T HN 1.636 nan 8.240 nan 0.000 0.398 134 A N 0.295 123.144 122.820 0.048 0.000 1.930 134 A HA 0.581 4.901 4.320 0.000 0.000 0.215 134 A C 1.131 178.760 177.584 0.075 0.000 1.176 134 A CA 1.818 53.886 52.037 0.052 0.000 0.632 134 A CB -0.147 18.872 19.000 0.031 0.000 0.819 134 A HN 2.142 nan 8.150 nan 0.000 0.445 135 A N -1.539 121.322 122.820 0.069 0.000 2.495 135 A HA 0.506 4.826 4.320 0.000 0.000 0.297 135 A C -0.238 177.383 177.584 0.061 0.000 1.036 135 A CA -0.293 51.794 52.037 0.084 0.000 0.982 135 A CB -0.018 19.030 19.000 0.080 0.000 1.476 135 A HN 0.726 nan 8.150 nan 0.000 0.393 136 L N 1.525 122.784 121.223 0.060 0.000 2.500 136 L HA 0.419 4.759 4.340 0.000 0.000 0.219 136 L C 0.625 177.520 176.870 0.042 0.000 1.057 136 L CA 1.092 55.958 54.840 0.042 0.000 0.854 136 L CB -0.024 42.056 42.059 0.034 0.000 1.078 136 L HN 0.466 nan 8.230 nan 0.000 0.480 137 K N 1.074 121.505 120.400 0.052 0.000 2.351 137 K HA 0.113 4.434 4.320 0.000 0.000 0.287 137 K C 0.849 177.481 176.600 0.053 0.000 1.068 137 K CA 0.239 56.553 56.287 0.046 0.000 0.998 137 K CB 0.740 33.270 32.500 0.049 0.000 0.968 137 K HN 0.234 nan 8.250 nan 0.000 0.464 138 S N 1.113 116.835 115.700 0.038 0.000 2.339 138 S HA -0.082 4.388 4.470 0.000 0.000 0.189 138 S C 1.839 176.459 174.600 0.033 0.000 0.966 138 S CA 0.542 58.763 58.200 0.035 0.000 0.925 138 S CB -0.171 63.044 63.200 0.026 0.000 0.890 138 S HN 0.701 nan 8.310 nan 0.000 0.539 139 S N 0.813 116.527 115.700 0.023 0.000 2.365 139 S HA -0.001 4.469 4.470 0.000 0.000 0.221 139 S C 0.622 175.235 174.600 0.021 0.000 1.037 139 S CA 1.126 59.337 58.200 0.019 0.000 1.060 139 S CB -0.280 62.927 63.200 0.013 0.000 0.974 139 S HN 0.261 nan 8.310 nan 0.000 0.427 140 M N 0.827 120.436 119.600 0.015 0.000 2.644 140 M HA 0.511 4.991 4.480 0.000 0.000 0.304 140 M C -1.239 175.062 176.300 0.001 0.000 1.215 140 M CA -0.622 54.681 55.300 0.006 0.000 0.871 140 M CB 2.043 34.636 32.600 -0.012 0.000 1.740 140 M HN -0.026 nan 8.290 nan 0.000 0.464 141 V N 0.655 120.558 119.914 -0.018 0.000 2.555 141 V HA 0.535 4.655 4.120 0.000 0.000 0.302 141 V C -0.178 175.826 176.094 -0.150 0.000 1.038 141 V CA -0.576 61.689 62.300 -0.058 0.000 0.887 141 V CB 1.994 33.802 31.823 -0.024 0.000 0.991 141 V HN 0.880 nan 8.190 nan 0.000 0.434 142 T N 6.069 120.531 114.554 -0.152 0.000 2.779 142 T HA 0.744 5.094 4.350 0.000 0.000 0.280 142 T C -0.466 174.091 174.700 -0.238 0.000 0.987 142 T CA -0.223 61.772 62.100 -0.176 0.000 0.966 142 T CB 0.726 69.547 68.868 -0.079 0.000 0.933 142 T HN 0.401 nan 8.240 nan 0.000 0.442 143 L N 1.801 122.832 121.223 -0.320 0.000 2.323 143 L HA 0.962 5.302 4.340 0.000 0.000 0.265 143 L C 0.570 177.389 176.870 -0.085 0.000 1.012 143 L CA -1.049 53.614 54.840 -0.294 0.000 0.820 143 L CB 2.155 43.908 42.059 -0.510 0.000 1.334 143 L HN 0.761 nan 8.230 nan 0.000 0.427 144 G N -0.848 108.034 108.800 0.138 0.000 2.766 144 G HA2 0.588 4.548 3.960 0.000 0.000 0.288 144 G HA3 0.588 4.548 3.960 0.000 0.000 0.288 144 G C -2.156 172.999 174.900 0.424 0.000 1.408 144 G CA -0.483 44.827 45.100 0.349 0.000 0.852 144 G HN 0.657 nan 8.290 nan 0.000 0.487 145 c N 0.402 119.203 118.600 0.335 0.000 2.551 145 c HA 0.694 5.264 4.570 0.000 0.000 0.332 145 c C -1.099 173.059 174.090 0.115 0.000 1.139 145 c CA -0.751 55.645 56.329 0.112 0.000 1.328 145 c CB 0.243 42.644 42.510 -0.181 0.000 1.903 145 c HN 0.799 nan 8.230 nan 0.000 0.459 146 L N 7.217 128.508 121.223 0.112 0.000 2.265 146 L HA 0.705 5.045 4.340 0.000 0.000 0.289 146 L C -0.617 176.293 176.870 0.066 0.000 1.033 146 L CA 0.116 55.034 54.840 0.131 0.000 0.814 146 L CB 1.482 43.659 42.059 0.197 0.000 1.203 146 L HN 0.526 nan 8.230 nan 0.000 0.423 147 V N 5.657 125.606 119.914 0.059 0.000 2.277 147 V HA 0.393 4.513 4.120 0.000 0.000 0.269 147 V C 0.148 176.326 176.094 0.141 0.000 1.036 147 V CA -0.670 61.630 62.300 -0.000 0.000 0.821 147 V CB 0.592 32.370 31.823 -0.075 0.000 1.052 147 V HN 0.733 nan 8.190 nan 0.000 0.462 148 K N 3.184 123.649 120.400 0.109 0.000 2.138 148 K HA 0.622 4.942 4.320 0.000 0.000 0.263 148 K C 0.783 177.492 176.600 0.183 0.000 0.965 148 K CA 0.232 56.624 56.287 0.175 0.000 0.868 148 K CB 1.354 33.973 32.500 0.199 0.000 1.083 148 K HN 0.909 nan 8.250 nan 0.000 0.443 149 G N 3.748 112.645 108.800 0.161 0.000 2.374 149 G HA2 -0.264 3.696 3.960 0.000 0.000 0.289 149 G HA3 -0.264 3.696 3.960 0.000 0.000 0.289 149 G C -0.857 174.141 174.900 0.164 0.000 1.004 149 G CA 0.979 46.142 45.100 0.105 0.000 1.292 149 G HN 0.634 nan 8.290 nan 0.000 0.502 150 Y N -1.332 119.016 120.300 0.079 0.000 2.633 150 Y HA 0.899 5.449 4.550 0.000 0.000 0.339 150 Y C -0.598 175.482 175.900 0.299 0.000 1.045 150 Y CA -3.171 54.961 58.100 0.053 0.000 1.098 150 Y CB 1.522 39.835 38.460 -0.244 0.000 1.296 150 Y HN 0.592 nan 8.280 nan 0.000 0.494 151 F N 2.267 122.381 119.950 0.272 0.000 2.680 151 F HA 0.572 5.099 4.527 0.000 0.000 0.315 151 F C -3.025 173.032 175.800 0.429 0.000 1.099 151 F CA -1.665 56.515 58.000 0.300 0.000 1.033 151 F CB 2.166 41.238 39.000 0.120 0.000 1.285 151 F HN 0.475 nan 8.300 nan 0.000 0.457 152 P HA 0.281 nan 4.420 nan 0.000 0.332 152 P C -1.008 176.290 177.300 -0.004 0.000 1.298 152 P CA -0.158 62.482 63.100 -0.767 0.000 0.755 152 P CB 1.213 32.406 31.700 -0.844 0.000 1.465 153 E N -0.084 120.011 120.200 -0.174 0.000 2.345 153 E HA 0.324 4.674 4.350 0.000 0.000 0.259 153 E C -1.809 174.775 176.600 -0.026 0.000 1.117 153 E CA -1.243 55.102 56.400 -0.091 0.000 0.913 153 E CB 0.189 29.671 29.700 -0.363 0.000 1.057 153 E HN 0.424 nan 8.360 nan 0.000 0.432 154 P HA 0.368 nan 4.420 nan 0.000 0.292 154 P C -0.974 176.366 177.300 0.067 0.000 1.304 154 P CA -0.592 62.520 63.100 0.020 0.000 0.848 154 P CB 1.529 33.219 31.700 -0.017 0.000 1.260 155 V N -0.833 119.059 119.914 -0.036 0.000 2.914 155 V HA 0.513 4.633 4.120 0.000 0.000 0.314 155 V C -0.614 175.414 176.094 -0.109 0.000 1.084 155 V CA -0.345 61.858 62.300 -0.162 0.000 0.963 155 V CB 2.359 33.826 31.823 -0.593 0.000 1.025 155 V HN 0.618 nan 8.190 nan 0.000 0.432 156 T N 3.849 118.339 114.554 -0.107 0.000 2.809 156 T HA 0.591 4.941 4.350 0.000 0.000 0.284 156 T C -0.925 173.708 174.700 -0.111 0.000 0.992 156 T CA -0.247 61.804 62.100 -0.081 0.000 0.957 156 T CB 1.304 70.140 68.868 -0.053 0.000 0.942 156 T HN 0.427 nan 8.240 nan 0.000 0.439 157 V N 4.442 124.294 119.914 -0.104 0.000 2.495 157 V HA 0.791 4.911 4.120 0.000 0.000 0.298 157 V C 0.371 176.390 176.094 -0.125 0.000 1.031 157 V CA -0.767 61.438 62.300 -0.159 0.000 0.871 157 V CB 1.646 33.373 31.823 -0.159 0.000 0.988 157 V HN 1.077 nan 8.190 nan 0.000 0.432 158 T N 0.111 114.554 114.554 -0.186 0.000 2.883 158 T HA 0.725 5.075 4.350 0.000 0.000 0.296 158 T C -1.503 173.097 174.700 -0.166 0.000 1.117 158 T CA -0.766 61.294 62.100 -0.068 0.000 1.006 158 T CB 1.845 70.701 68.868 -0.020 0.000 1.191 158 T HN 0.438 nan 8.240 nan 0.000 0.508 159 W N 0.648 121.937 121.300 -0.018 0.000 2.632 159 W HA 0.584 5.244 4.660 0.000 0.000 0.328 159 W C -0.105 176.411 176.519 -0.005 0.000 1.044 159 W CA -0.307 57.030 57.345 -0.014 0.000 1.225 159 W CB 0.953 30.399 29.460 -0.024 0.000 1.396 159 W HN 0.830 nan 8.180 nan 0.000 0.499 160 N N 1.861 120.695 118.700 0.222 0.000 2.714 160 N HA -0.248 4.493 4.740 0.000 0.000 0.253 160 N C 0.425 175.986 175.510 0.085 0.000 1.024 160 N CA 1.535 54.670 53.050 0.141 0.000 0.726 160 N CB -1.605 36.972 38.487 0.150 0.000 0.908 160 N HN 0.552 nan 8.380 nan 0.000 0.542 161 S N -3.374 112.356 115.700 0.050 0.000 3.017 161 S HA -0.228 4.242 4.470 0.000 0.000 0.283 161 S C 1.400 176.019 174.600 0.031 0.000 1.304 161 S CA 2.186 60.401 58.200 0.025 0.000 1.224 161 S CB -1.339 61.875 63.200 0.024 0.000 1.480 161 S HN 1.707 nan 8.310 nan 0.000 0.698 162 G N -0.862 107.972 108.800 0.056 0.000 2.296 162 G HA2 -0.189 3.771 3.960 0.000 0.000 0.188 162 G HA3 -0.189 3.771 3.960 0.000 0.000 0.188 162 G C 0.444 175.377 174.900 0.056 0.000 1.000 162 G CA 0.364 45.496 45.100 0.054 0.000 0.672 162 G HN 0.835 nan 8.290 nan 0.000 0.483 163 S N -0.268 115.468 115.700 0.059 0.000 2.727 163 S HA 0.396 4.866 4.470 0.000 0.000 0.226 163 S C 0.098 174.730 174.600 0.052 0.000 0.963 163 S CA 0.923 59.152 58.200 0.049 0.000 0.950 163 S CB 0.117 63.346 63.200 0.047 0.000 0.779 163 S HN 0.777 nan 8.310 nan 0.000 0.532 164 L N 1.005 122.272 121.223 0.073 0.000 2.516 164 L HA 0.499 4.840 4.340 0.000 0.000 0.267 164 L C 0.279 177.180 176.870 0.052 0.000 0.957 164 L CA 0.127 54.999 54.840 0.053 0.000 0.860 164 L CB 1.614 43.717 42.059 0.074 0.000 1.265 164 L HN -0.012 nan 8.230 nan 0.000 0.403 165 S N 0.518 116.215 115.700 -0.006 0.000 2.617 165 S HA 0.214 4.684 4.470 0.000 0.000 0.278 165 S C 0.516 175.064 174.600 -0.087 0.000 1.082 165 S CA 0.140 58.328 58.200 -0.020 0.000 1.228 165 S CB 0.049 63.250 63.200 0.001 0.000 1.130 165 S HN 0.497 nan 8.310 nan 0.000 0.621 166 S N 1.610 117.255 115.700 -0.091 0.000 2.488 166 S HA 0.491 4.961 4.470 0.000 0.000 0.278 166 S C 1.236 175.726 174.600 -0.182 0.000 1.259 166 S CA 0.894 59.025 58.200 -0.115 0.000 1.061 166 S CB -0.019 63.133 63.200 -0.079 0.000 0.910 166 S HN 1.593 nan 8.310 nan 0.000 0.491 167 G N 3.090 111.749 108.800 -0.235 0.000 2.136 167 G HA2 -0.202 3.758 3.960 0.000 0.000 0.242 167 G HA3 -0.202 3.758 3.960 0.000 0.000 0.242 167 G C -0.040 174.582 174.900 -0.463 0.000 0.989 167 G CA 0.061 44.972 45.100 -0.315 0.000 0.682 167 G HN 0.817 nan 8.290 nan 0.000 0.522 168 V N 2.422 122.062 119.914 -0.457 0.000 2.383 168 V HA 0.525 4.645 4.120 0.000 0.000 0.275 168 V C -0.084 175.745 176.094 -0.442 0.000 1.036 168 V CA -0.777 61.287 62.300 -0.394 0.000 0.889 168 V CB 1.359 33.076 31.823 -0.177 0.000 0.985 168 V HN 0.346 nan 8.190 nan 0.000 0.459 169 H N 2.557 121.553 119.070 -0.122 0.000 2.708 169 H HA 0.431 4.987 4.556 0.000 0.000 0.320 169 H C -0.290 174.818 175.328 -0.366 0.000 0.991 169 H CA -0.446 55.427 56.048 -0.292 0.000 1.243 169 H CB 1.796 31.331 29.762 -0.379 0.000 1.446 169 H HN 0.515 nan 8.280 nan 0.000 0.502 170 T N 5.264 119.696 114.554 -0.203 0.000 2.772 170 T HA 0.296 4.646 4.350 0.000 0.000 0.288 170 T C 0.235 174.784 174.700 -0.252 0.000 0.994 170 T CA -0.561 61.472 62.100 -0.112 0.000 0.951 170 T CB -0.007 68.880 68.868 0.031 0.000 0.933 170 T HN 0.170 nan 8.240 nan 0.000 0.447 171 F N 4.983 125.000 119.950 0.112 0.000 2.412 171 F HA 0.336 4.864 4.527 0.000 0.000 0.348 171 F C -1.341 174.505 175.800 0.076 0.000 1.102 171 F CA -2.424 55.625 58.000 0.082 0.000 1.196 171 F CB 0.112 39.158 39.000 0.077 0.000 1.144 171 F HN 0.325 nan 8.300 nan 0.000 0.541 172 P HA 0.076 nan 4.420 nan 0.000 0.266 172 P C -0.695 176.706 177.300 0.168 0.000 1.195 172 P CA -0.264 62.923 63.100 0.145 0.000 0.768 172 P CB 0.586 32.354 31.700 0.113 0.000 0.838 173 A N 3.328 126.224 122.820 0.127 0.000 2.498 173 A HA 0.310 4.630 4.320 0.000 0.000 0.239 173 A C 0.091 177.801 177.584 0.211 0.000 1.068 173 A CA -0.180 51.951 52.037 0.157 0.000 0.766 173 A CB -0.049 18.971 19.000 0.033 0.000 1.003 173 A HN 0.398 nan 8.150 nan 0.000 0.497 174 V N 4.411 124.471 119.914 0.243 0.000 2.409 174 V HA 0.255 4.375 4.120 0.000 0.000 0.291 174 V C 0.149 176.351 176.094 0.179 0.000 1.020 174 V CA -0.799 61.622 62.300 0.201 0.000 0.848 174 V CB 1.341 33.232 31.823 0.113 0.000 0.990 174 V HN 0.843 nan 8.190 nan 0.000 0.430 175 L N 4.672 125.955 121.223 0.100 0.000 2.436 175 L HA 0.540 4.880 4.340 0.000 0.000 0.265 175 L C -0.228 176.563 176.870 -0.132 0.000 1.168 175 L CA 0.568 55.279 54.840 -0.215 0.000 0.815 175 L CB 1.242 43.118 42.059 -0.305 0.000 1.109 175 L HN 1.004 nan 8.230 nan 0.000 0.462 176 Q N 2.558 122.249 119.800 -0.182 0.000 2.548 176 Q HA 0.168 4.508 4.340 0.000 0.000 0.232 176 Q C -0.587 175.338 176.000 -0.125 0.000 0.838 176 Q CA -0.038 55.699 55.803 -0.110 0.000 1.032 176 Q CB 0.732 29.435 28.738 -0.058 0.000 1.548 176 Q HN 0.798 nan 8.270 nan 0.000 0.479 177 S N 1.812 117.441 115.700 -0.119 0.000 3.695 177 S HA -0.205 4.265 4.470 0.000 0.000 0.310 177 S C 0.512 175.009 174.600 -0.173 0.000 1.166 177 S CA 1.276 59.405 58.200 -0.117 0.000 0.882 177 S CB -1.909 61.241 63.200 -0.085 0.000 0.949 177 S HN 2.075 nan 8.310 nan 0.000 0.540 178 A N -1.448 121.234 122.820 -0.229 0.000 2.905 178 A HA -0.176 4.144 4.320 0.000 0.000 0.260 178 A C 0.109 177.467 177.584 -0.376 0.000 1.398 178 A CA 1.495 53.319 52.037 -0.354 0.000 0.840 178 A CB -1.790 16.981 19.000 -0.382 0.000 1.059 178 A HN 0.963 nan 8.150 nan 0.000 0.647 179 L N -1.598 119.452 121.223 -0.289 0.000 2.431 179 L HA 0.660 5.000 4.340 0.000 0.000 0.266 179 L C -0.346 176.337 176.870 -0.312 0.000 0.978 179 L CA -1.052 53.662 54.840 -0.211 0.000 0.822 179 L CB 1.735 43.731 42.059 -0.104 0.000 1.310 179 L HN 0.265 nan 8.230 nan 0.000 0.409 180 Y N 0.504 120.622 120.300 -0.302 0.000 2.376 180 Y HA 0.591 5.141 4.550 0.000 0.000 0.325 180 Y C 0.402 176.077 175.900 -0.375 0.000 1.199 180 Y CA -0.331 57.498 58.100 -0.452 0.000 1.206 180 Y CB 2.120 40.035 38.460 -0.908 0.000 1.229 180 Y HN 0.371 nan 8.280 nan 0.000 0.480 181 T N 4.024 118.628 114.554 0.084 0.000 2.952 181 T HA 0.614 4.965 4.350 0.000 0.000 0.305 181 T C -1.527 173.321 174.700 0.246 0.000 1.064 181 T CA -0.688 61.524 62.100 0.187 0.000 1.008 181 T CB 1.256 70.196 68.868 0.120 0.000 1.078 181 T HN 0.595 nan 8.240 nan 0.000 0.459 182 L N 2.356 123.753 121.223 0.289 0.000 2.409 182 L HA 0.951 5.291 4.340 0.000 0.000 0.255 182 L C -1.152 175.845 176.870 0.211 0.000 1.027 182 L CA -0.535 54.458 54.840 0.255 0.000 0.834 182 L CB 2.479 44.710 42.059 0.286 0.000 1.426 182 L HN 0.823 nan 8.230 nan 0.000 0.411 183 T N -0.783 113.929 114.554 0.264 0.000 2.900 183 T HA 0.604 4.954 4.350 0.000 0.000 0.303 183 T C -0.928 174.046 174.700 0.457 0.000 1.142 183 T CA -0.719 61.551 62.100 0.283 0.000 1.007 183 T CB 1.644 70.627 68.868 0.192 0.000 1.156 183 T HN 0.575 nan 8.240 nan 0.000 0.490 184 S N 0.485 116.430 115.700 0.408 0.000 2.557 184 S HA 0.730 5.200 4.470 0.000 0.000 0.291 184 S C -0.879 174.079 174.600 0.596 0.000 1.116 184 S CA -0.583 57.911 58.200 0.490 0.000 0.992 184 S CB 1.556 65.003 63.200 0.412 0.000 1.028 184 S HN 0.958 nan 8.310 nan 0.000 0.484 185 S N 2.886 118.881 115.700 0.492 0.000 2.537 185 S HA 0.835 5.305 4.470 0.000 0.000 0.301 185 S C -1.221 173.316 174.600 -0.104 0.000 1.092 185 S CA -0.494 57.871 58.200 0.274 0.000 1.048 185 S CB 1.422 64.858 63.200 0.394 0.000 1.053 185 S HN 0.709 nan 8.310 nan 0.000 0.501 186 V N 4.009 123.669 119.914 -0.424 0.000 2.668 186 V HA 0.589 4.709 4.120 0.000 0.000 0.304 186 V C -0.875 174.931 176.094 -0.480 0.000 1.071 186 V CA -0.273 61.590 62.300 -0.728 0.000 0.894 186 V CB 2.316 33.171 31.823 -1.614 0.000 1.008 186 V HN 1.008 nan 8.190 nan 0.000 0.425 187 T N 6.165 120.507 114.554 -0.354 0.000 2.770 187 T HA 0.664 5.014 4.350 0.000 0.000 0.283 187 T C -0.493 174.084 174.700 -0.205 0.000 0.988 187 T CA -0.316 61.644 62.100 -0.234 0.000 0.957 187 T CB 1.221 70.004 68.868 -0.142 0.000 0.930 187 T HN 0.947 nan 8.240 nan 0.000 0.443 188 V N 1.810 121.619 119.914 -0.174 0.000 3.040 188 V HA 0.850 4.970 4.120 0.000 0.000 0.312 188 V C -2.860 173.212 176.094 -0.037 0.000 1.115 188 V CA -3.160 59.077 62.300 -0.103 0.000 0.998 188 V CB 2.085 33.852 31.823 -0.094 0.000 1.042 188 V HN 0.511 nan 8.190 nan 0.000 0.433 189 P HA 0.178 nan 4.420 nan 0.000 0.274 189 P C 0.830 178.168 177.300 0.063 0.000 1.231 189 P CA 0.272 63.384 63.100 0.020 0.000 0.790 189 P CB 1.436 33.145 31.700 0.015 0.000 0.951 190 S N 0.450 116.192 115.700 0.071 0.000 2.474 190 S HA -0.122 4.348 4.470 0.000 0.000 0.235 190 S C 1.650 176.307 174.600 0.096 0.000 0.997 190 S CA 1.260 59.528 58.200 0.113 0.000 0.949 190 S CB -1.337 61.920 63.200 0.094 0.000 0.766 190 S HN 0.549 nan 8.310 nan 0.000 0.517 191 S N 0.741 116.478 115.700 0.062 0.000 2.481 191 S HA 0.103 4.573 4.470 0.000 0.000 0.231 191 S C 1.755 176.385 174.600 0.049 0.000 0.996 191 S CA 0.806 59.031 58.200 0.042 0.000 0.942 191 S CB -0.461 62.755 63.200 0.027 0.000 0.768 191 S HN 0.456 nan 8.310 nan 0.000 0.520 192 S N -0.378 115.371 115.700 0.082 0.000 2.503 192 S HA 0.289 4.760 4.470 0.000 0.000 0.215 192 S C -0.417 174.284 174.600 0.168 0.000 1.003 192 S CA -0.495 57.763 58.200 0.097 0.000 0.910 192 S CB 0.048 63.300 63.200 0.087 0.000 0.790 192 S HN 0.745 nan 8.310 nan 0.000 0.514 193 W N 1.589 122.885 121.300 -0.006 0.000 2.883 193 W HA 0.482 5.142 4.660 0.000 0.000 0.335 193 W C -2.754 173.768 176.519 0.005 0.000 1.083 193 W CA -1.937 55.409 57.345 0.001 0.000 1.233 193 W CB 1.450 30.907 29.460 -0.005 0.000 1.412 193 W HN -0.110 nan 8.180 nan 0.000 0.490 194 P HA -0.092 nan 4.420 nan 0.000 0.241 194 P C 1.755 178.822 177.300 -0.387 0.000 1.191 194 P CA 1.142 63.590 63.100 -1.086 0.000 0.771 194 P CB 0.365 31.439 31.700 -1.043 0.000 0.929 195 S N -0.819 114.760 115.700 -0.202 0.000 2.429 195 S HA -0.268 4.202 4.470 0.000 0.000 0.251 195 S C 0.998 175.572 174.600 -0.044 0.000 1.104 195 S CA 1.563 59.710 58.200 -0.089 0.000 1.130 195 S CB -0.454 62.726 63.200 -0.034 0.000 1.000 195 S HN 0.251 nan 8.310 nan 0.000 0.449 196 Q N -0.037 119.767 119.800 0.006 0.000 2.306 196 Q HA 0.445 4.785 4.340 0.000 0.000 0.265 196 Q C -0.844 175.228 176.000 0.120 0.000 1.022 196 Q CA -0.369 55.470 55.803 0.061 0.000 0.853 196 Q CB 1.889 30.680 28.738 0.088 0.000 1.327 196 Q HN 0.202 nan 8.270 nan 0.000 0.449 197 T N 1.505 116.130 114.554 0.118 0.000 2.851 197 T HA 0.329 4.680 4.350 0.000 0.000 0.298 197 T C -0.836 174.006 174.700 0.237 0.000 0.977 197 T CA -0.200 62.000 62.100 0.166 0.000 1.126 197 T CB 0.341 69.275 68.868 0.111 0.000 0.916 197 T HN 0.278 nan 8.240 nan 0.000 0.529 198 V N 3.929 124.041 119.914 0.330 0.000 2.487 198 V HA 0.737 4.857 4.120 0.000 0.000 0.298 198 V C 0.147 176.437 176.094 0.326 0.000 1.028 198 V CA -0.806 61.689 62.300 0.324 0.000 0.860 198 V CB 1.886 33.874 31.823 0.276 0.000 0.991 198 V HN 1.038 nan 8.190 nan 0.000 0.427 199 T N 2.771 117.509 114.554 0.306 0.000 3.071 199 T HA 0.403 4.753 4.350 0.000 0.000 0.311 199 T C -0.307 174.404 174.700 0.018 0.000 1.042 199 T CA -0.620 61.581 62.100 0.168 0.000 1.028 199 T CB 0.800 69.724 68.868 0.092 0.000 1.068 199 T HN 0.992 nan 8.240 nan 0.000 0.451 200 c N 3.786 122.202 118.600 -0.307 0.000 2.539 200 c HA 0.817 5.387 4.570 0.000 0.000 0.392 200 c C 0.065 173.921 174.090 -0.389 0.000 1.269 200 c CA -0.886 54.986 56.329 -0.761 0.000 2.250 200 c CB -1.000 40.711 42.510 -1.333 0.000 2.584 200 c HN 0.941 nan 8.230 nan 0.000 0.589 201 N N 0.899 119.389 118.700 -0.351 0.000 2.399 201 N HA 0.621 5.361 4.740 0.000 0.000 0.280 201 N C -1.162 174.214 175.510 -0.224 0.000 1.008 201 N CA -0.501 52.423 53.050 -0.210 0.000 0.894 201 N CB 1.789 40.199 38.487 -0.128 0.000 1.273 201 N HN 0.635 nan 8.380 nan 0.000 0.486 202 V N 0.696 120.494 119.914 -0.194 0.000 2.513 202 V HA 0.888 5.008 4.120 0.000 0.000 0.299 202 V C -0.286 175.728 176.094 -0.134 0.000 1.035 202 V CA -0.858 61.329 62.300 -0.189 0.000 0.889 202 V CB 1.457 33.150 31.823 -0.217 0.000 0.988 202 V HN 0.807 nan 8.190 nan 0.000 0.440 203 A N 2.560 125.310 122.820 -0.117 0.000 2.356 203 A HA 0.733 5.053 4.320 0.000 0.000 0.310 203 A C -1.067 176.501 177.584 -0.026 0.000 1.075 203 A CA -0.452 51.545 52.037 -0.066 0.000 0.746 203 A CB 0.884 19.850 19.000 -0.057 0.000 1.221 203 A HN 0.996 nan 8.150 nan 0.000 0.443 204 H N 3.960 122.951 119.070 -0.132 0.000 2.541 204 H HA 0.428 4.984 4.556 0.000 0.000 0.246 204 H C -2.409 172.876 175.328 -0.071 0.000 1.341 204 H CA -2.103 53.867 56.048 -0.129 0.000 1.469 204 H CB 1.014 30.688 29.762 -0.147 0.000 1.472 204 H HN 0.336 nan 8.280 nan 0.000 0.503 205 P HA -0.323 nan 4.420 nan 0.000 0.216 205 P C 1.468 178.598 177.300 -0.283 0.000 1.167 205 P CA 2.884 65.879 63.100 -0.174 0.000 0.933 205 P CB 0.067 31.694 31.700 -0.122 0.000 0.793 206 A N -0.524 122.027 122.820 -0.448 0.000 1.985 206 A HA -0.272 4.048 4.320 0.000 0.000 0.223 206 A C 2.059 179.447 177.584 -0.327 0.000 1.189 206 A CA 2.889 54.682 52.037 -0.406 0.000 0.658 206 A CB -1.559 17.164 19.000 -0.462 0.000 0.820 206 A HN 0.422 nan 8.150 nan 0.000 0.464 207 S N -3.116 112.329 115.700 -0.425 0.000 2.602 207 S HA 0.394 4.864 4.470 0.000 0.000 0.240 207 S C 0.539 175.107 174.600 -0.053 0.000 0.992 207 S CA 0.787 58.919 58.200 -0.112 0.000 0.971 207 S CB -0.063 63.201 63.200 0.106 0.000 0.855 207 S HN 0.832 nan 8.310 nan 0.000 0.481 208 S N 0.741 116.388 115.700 -0.088 0.000 3.445 208 S HA -0.151 4.319 4.470 0.000 0.000 0.319 208 S C 0.367 174.956 174.600 -0.019 0.000 1.209 208 S CA 1.263 59.435 58.200 -0.047 0.000 0.934 208 S CB -2.219 60.963 63.200 -0.031 0.000 0.999 208 S HN 0.808 nan 8.310 nan 0.000 0.582 209 T N 1.985 116.542 114.554 0.005 0.000 2.889 209 T HA 0.514 4.865 4.350 0.000 0.000 0.291 209 T C 0.006 174.703 174.700 -0.006 0.000 0.995 209 T CA -0.149 61.962 62.100 0.019 0.000 1.092 209 T CB 1.295 70.201 68.868 0.063 0.000 0.954 209 T HN 0.238 nan 8.240 nan 0.000 0.506 210 K N 2.507 122.893 120.400 -0.024 0.000 2.656 210 K HA 0.537 4.857 4.320 0.000 0.000 0.253 210 K C -1.844 174.726 176.600 -0.049 0.000 1.002 210 K CA -0.445 55.818 56.287 -0.041 0.000 0.880 210 K CB 1.372 33.851 32.500 -0.035 0.000 1.232 210 K HN 0.381 nan 8.250 nan 0.000 0.456 211 V N 2.386 122.256 119.914 -0.072 0.000 2.823 211 V HA 0.484 4.604 4.120 0.000 0.000 0.312 211 V C -1.099 174.943 176.094 -0.088 0.000 1.072 211 V CA -0.842 61.412 62.300 -0.077 0.000 0.937 211 V CB 2.214 33.978 31.823 -0.097 0.000 1.013 211 V HN 0.705 nan 8.190 nan 0.000 0.430 212 D N 2.799 123.159 120.400 -0.068 0.000 2.473 212 D HA 0.357 4.997 4.640 0.000 0.000 0.253 212 D C -0.682 175.592 176.300 -0.043 0.000 1.233 212 D CA -0.505 53.456 54.000 -0.065 0.000 0.908 212 D CB 1.760 42.538 40.800 -0.037 0.000 1.170 212 D HN 0.236 nan 8.370 nan 0.000 0.558 213 K N 2.009 122.373 120.400 -0.059 0.000 2.293 213 K HA 0.310 4.630 4.320 0.000 0.000 0.267 213 K C 0.225 176.847 176.600 0.037 0.000 1.010 213 K CA -0.538 55.741 56.287 -0.012 0.000 0.875 213 K CB 2.160 34.646 32.500 -0.024 0.000 1.106 213 K HN 0.186 nan 8.250 nan 0.000 0.450 214 K N 2.583 123.030 120.400 0.079 0.000 2.270 214 K HA 0.283 4.603 4.320 0.000 0.000 0.276 214 K C 0.314 177.028 176.600 0.191 0.000 1.023 214 K CA -0.512 55.858 56.287 0.139 0.000 0.955 214 K CB 0.825 33.402 32.500 0.128 0.000 0.975 214 K HN 0.320 nan 8.250 nan 0.000 0.471 215 I N 3.876 124.617 120.570 0.285 0.000 2.301 215 I HA 0.120 4.290 4.170 0.000 0.000 0.292 215 I C 0.000 176.415 176.117 0.496 0.000 1.046 215 I CA -0.348 61.157 61.300 0.341 0.000 1.282 215 I CB 0.665 38.835 38.000 0.282 0.000 1.409 215 I HN 0.232 nan 8.210 nan 0.000 0.484 216 V N 8.998 129.131 119.914 0.366 0.000 2.581 216 V HA 0.397 4.517 4.120 0.000 0.000 0.303 216 V C -2.068 174.229 176.094 0.339 0.000 1.041 216 V CA -1.772 60.703 62.300 0.292 0.000 0.907 216 V CB 2.010 33.922 31.823 0.150 0.000 0.994 216 V HN 0.576 nan 8.190 nan 0.000 0.442 217 P HA 0.192 nan 4.420 nan 0.000 0.268 217 P C 0.436 177.828 177.300 0.154 0.000 1.205 217 P CA -0.247 63.002 63.100 0.247 0.000 0.771 217 P CB 0.389 32.085 31.700 -0.006 0.000 0.858 218 R N 2.140 122.733 120.500 0.156 0.000 2.246 218 R HA 0.044 4.384 4.340 0.000 0.000 0.199 218 R C 0.582 176.924 176.300 0.069 0.000 0.984 218 R CA 0.282 56.441 56.100 0.098 0.000 1.015 218 R CB -0.847 29.507 30.300 0.089 0.000 0.930 218 R HN 0.354 nan 8.270 nan 0.000 0.475 219 N N 0.268 119.013 118.700 0.075 0.000 2.677 219 N HA -0.250 4.491 4.740 0.000 0.000 0.249 219 N C -0.478 175.056 175.510 0.040 0.000 1.073 219 N CA 0.547 53.626 53.050 0.047 0.000 0.737 219 N CB -1.122 37.377 38.487 0.020 0.000 0.999 219 N HN 0.427 nan 8.380 nan 0.000 0.543 220 C N 0.000 119.329 119.300 0.048 0.000 2.653 220 C HA 0.000 4.460 4.460 0.000 0.000 0.325 220 C CA 0.000 59.041 59.018 0.038 0.000 1.963 220 C CB 0.000 27.761 27.740 0.035 0.000 2.134 220 C HN 0.000 nan 8.230 nan 0.000 0.568