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 1urh_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTWFVGADWL AEHIDDPEIQ IIDARMASPG QEDRNVAQEY LNGHIPGAVF DATA SEQUENCE FDIEALSDHT SPLPHMLPRP ETFAVAMREL GVNQDKHLIV YDEGNLFSAP DATA SEQUENCE RAWWMLRTFG VEKVSILGGG LAGWQRDDLL LEEGAVELPE GEFNAAFNPE DATA SEQUENCE AVVKVTDVLL ASHENTAQII DARPAARFNA XXXXXXXXXX RGHIPGALNV DATA SEQUENCE PWTELVREGE LKTTDELDAI FFGRGVSYDK PIIVSXGSGV TAAVVLLALA DATA SEQUENCE TLDVPNVKLY DGAWSEW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.638 174.700 -0.104 0.000 1.109 2 T CA 0.000 62.040 62.100 -0.101 0.000 1.349 2 T CB 0.000 68.833 68.868 -0.059 0.000 0.612 3 T N 1.853 116.262 114.554 -0.241 0.000 2.902 3 T HA 0.481 4.832 4.350 0.001 0.000 0.283 3 T C -0.210 174.286 174.700 -0.340 0.000 1.009 3 T CA -0.552 61.479 62.100 -0.115 0.000 1.051 3 T CB 1.299 70.123 68.868 -0.073 0.000 0.999 3 T HN 0.733 nan 8.240 nan 0.000 0.474 4 W N 0.339 121.586 121.300 -0.088 0.000 2.304 4 W HA 0.472 5.133 4.660 0.001 0.000 0.326 4 W C -0.616 175.654 176.519 -0.415 0.000 0.920 4 W CA -0.603 56.576 57.345 -0.277 0.000 1.518 4 W CB 0.329 29.470 29.460 -0.531 0.000 1.112 4 W HN 0.473 nan 8.180 nan 0.000 0.528 5 F N 1.069 121.044 119.950 0.041 0.000 2.507 5 F HA 0.635 5.162 4.527 0.001 0.000 0.327 5 F C 0.406 176.154 175.800 -0.088 0.000 1.068 5 F CA -1.642 56.356 58.000 -0.003 0.000 0.965 5 F CB 1.408 40.411 39.000 0.006 0.000 1.192 5 F HN -0.360 nan 8.300 nan 0.000 0.476 6 V N -0.169 119.832 119.914 0.146 0.000 2.709 6 V HA 0.920 5.041 4.120 0.001 0.000 0.308 6 V C -0.166 176.019 176.094 0.153 0.000 1.062 6 V CA -0.878 61.384 62.300 -0.063 0.000 0.901 6 V CB 0.963 32.565 31.823 -0.368 0.000 1.003 6 V HN 0.911 nan 8.190 nan 0.000 0.425 7 G N 1.888 110.787 108.800 0.166 0.000 2.572 7 G HA2 0.531 4.491 3.960 0.001 0.000 0.261 7 G HA3 0.531 4.491 3.960 0.001 0.000 0.261 7 G C 0.962 176.073 174.900 0.352 0.000 1.197 7 G CA -0.113 45.125 45.100 0.229 0.000 0.870 7 G HN 1.581 nan 8.290 nan 0.000 0.548 8 A N 0.385 123.389 122.820 0.306 0.000 1.851 8 A HA -0.103 4.218 4.320 0.001 0.000 0.216 8 A C 1.916 179.685 177.584 0.309 0.000 1.195 8 A CA 2.004 54.278 52.037 0.395 0.000 0.622 8 A CB -0.598 18.563 19.000 0.268 0.000 0.831 8 A HN 0.658 nan 8.150 nan 0.000 0.444 9 D N -2.058 118.443 120.400 0.168 0.000 2.315 9 D HA -0.201 4.440 4.640 0.001 0.000 0.211 9 D C 1.496 177.926 176.300 0.218 0.000 0.977 9 D CA 1.409 55.476 54.000 0.110 0.000 0.894 9 D CB -0.152 40.694 40.800 0.077 0.000 0.910 9 D HN 0.803 nan 8.370 nan 0.000 0.490 10 W N 1.026 122.421 121.300 0.158 0.000 2.488 10 W HA -0.027 4.634 4.660 0.001 0.000 0.304 10 W C 2.052 178.752 176.519 0.302 0.000 1.175 10 W CA 0.148 57.628 57.345 0.225 0.000 1.365 10 W CB -0.498 29.066 29.460 0.173 0.000 1.131 10 W HN -0.149 nan 8.180 nan 0.000 0.520 11 L N 1.555 123.071 121.223 0.489 0.000 2.127 11 L HA -0.065 4.275 4.340 0.001 0.000 0.211 11 L C 2.363 179.379 176.870 0.243 0.000 1.089 11 L CA 2.497 57.535 54.840 0.330 0.000 0.757 11 L CB -1.382 40.946 42.059 0.449 0.000 0.899 11 L HN 0.097 nan 8.230 nan 0.000 0.434 12 A N -0.787 122.204 122.820 0.285 0.000 1.835 12 A HA -0.266 4.055 4.320 0.001 0.000 0.215 12 A C 2.256 179.837 177.584 -0.005 0.000 1.199 12 A CA 1.607 53.738 52.037 0.156 0.000 0.615 12 A CB -0.880 18.101 19.000 -0.033 0.000 0.838 12 A HN 0.472 nan 8.150 nan 0.000 0.444 13 E N -0.620 119.530 120.200 -0.084 0.000 2.169 13 E HA -0.234 4.117 4.350 0.001 0.000 0.202 13 E C 1.173 177.512 176.600 -0.435 0.000 1.016 13 E CA 1.735 57.983 56.400 -0.252 0.000 0.817 13 E CB -0.172 29.354 29.700 -0.291 0.000 0.736 13 E HN 0.787 nan 8.360 nan 0.000 0.462 14 H N -1.331 117.504 119.070 -0.392 0.000 2.505 14 H HA 0.076 4.633 4.556 0.001 0.000 0.286 14 H C 1.342 176.542 175.328 -0.214 0.000 1.072 14 H CA -0.040 55.770 56.048 -0.397 0.000 1.141 14 H CB 0.450 29.740 29.762 -0.786 0.000 1.550 14 H HN 0.193 nan 8.280 nan 0.000 0.547 15 I N 1.524 122.081 120.570 -0.022 0.000 2.151 15 I HA -0.273 3.898 4.170 0.001 0.000 0.243 15 I C 1.546 177.674 176.117 0.018 0.000 1.080 15 I CA 1.763 63.083 61.300 0.032 0.000 1.339 15 I CB 0.017 38.067 38.000 0.084 0.000 1.039 15 I HN 0.088 nan 8.210 nan 0.000 0.409 16 D N 0.385 120.784 120.400 -0.002 0.000 2.340 16 D HA -0.043 4.598 4.640 0.001 0.000 0.220 16 D C 0.217 176.521 176.300 0.006 0.000 1.039 16 D CA 0.130 54.133 54.000 0.005 0.000 0.866 16 D CB -0.440 40.358 40.800 -0.004 0.000 0.913 16 D HN 0.413 nan 8.370 nan 0.000 0.523 17 D N 1.544 121.947 120.400 0.006 0.000 2.487 17 D HA -0.044 4.596 4.640 0.001 0.000 0.243 17 D C -1.152 175.175 176.300 0.044 0.000 1.154 17 D CA -1.138 52.880 54.000 0.031 0.000 0.876 17 D CB 1.796 42.636 40.800 0.068 0.000 1.161 17 D HN 0.056 nan 8.370 nan 0.000 0.478 18 P HA -0.096 nan 4.420 nan 0.000 0.219 18 P C 0.331 177.668 177.300 0.062 0.000 1.150 18 P CA 0.860 63.989 63.100 0.048 0.000 0.814 18 P CB 0.429 32.154 31.700 0.041 0.000 0.787 19 E N -0.178 120.070 120.200 0.079 0.000 2.359 19 E HA 0.236 4.587 4.350 0.001 0.000 0.187 19 E C 0.490 177.162 176.600 0.121 0.000 1.081 19 E CA -0.067 56.393 56.400 0.099 0.000 0.929 19 E CB 0.042 29.809 29.700 0.112 0.000 1.086 19 E HN 0.436 nan 8.360 nan 0.000 0.462 20 I N 1.282 121.907 120.570 0.091 0.000 2.512 20 I HA 0.131 4.301 4.170 0.001 0.000 0.287 20 I C -0.466 175.683 176.117 0.054 0.000 1.069 20 I CA -0.426 60.918 61.300 0.073 0.000 1.056 20 I CB 1.873 39.906 38.000 0.056 0.000 1.229 20 I HN -0.261 nan 8.210 nan 0.000 0.429 21 Q N 6.349 126.178 119.800 0.048 0.000 2.312 21 Q HA 0.613 4.954 4.340 0.001 0.000 0.263 21 Q C -1.005 175.028 176.000 0.054 0.000 0.995 21 Q CA -0.783 55.049 55.803 0.048 0.000 0.853 21 Q CB 3.230 31.991 28.738 0.039 0.000 1.300 21 Q HN 0.527 nan 8.270 nan 0.000 0.448 22 I N 3.571 124.192 120.570 0.085 0.000 2.336 22 I HA 0.365 4.535 4.170 0.001 0.000 0.292 22 I C -0.333 175.875 176.117 0.152 0.000 0.991 22 I CA -0.474 60.912 61.300 0.144 0.000 1.227 22 I CB 0.977 39.079 38.000 0.170 0.000 1.366 22 I HN 0.397 nan 8.210 nan 0.000 0.466 23 I N 5.312 125.941 120.570 0.098 0.000 2.389 23 I HA 0.211 4.382 4.170 0.001 0.000 0.288 23 I C -0.441 175.464 176.117 -0.353 0.000 0.999 23 I CA -0.508 60.767 61.300 -0.042 0.000 1.129 23 I CB 1.658 39.582 38.000 -0.128 0.000 1.288 23 I HN 0.516 nan 8.210 nan 0.000 0.444 24 D N 6.839 127.047 120.400 -0.319 0.000 2.456 24 D HA 0.317 4.958 4.640 0.001 0.000 0.219 24 D C 0.065 176.332 176.300 -0.055 0.000 1.126 24 D CA -0.188 53.429 54.000 -0.637 0.000 0.890 24 D CB 1.523 42.295 40.800 -0.046 0.000 1.025 24 D HN 0.645 nan 8.370 nan 0.000 0.511 25 A N 5.220 127.979 122.820 -0.102 0.000 3.181 25 A HA 0.211 4.532 4.320 0.001 0.000 0.293 25 A C 0.910 178.608 177.584 0.191 0.000 1.346 25 A CA -0.537 51.617 52.037 0.194 0.000 1.018 25 A CB -0.116 19.014 19.000 0.217 0.000 1.093 25 A HN 0.462 nan 8.150 nan 0.000 0.629 26 R N 0.038 120.668 120.500 0.217 0.000 2.738 26 R HA 0.480 4.821 4.340 0.001 0.000 0.268 26 R C -0.222 176.249 176.300 0.285 0.000 1.062 26 R CA 0.407 56.642 56.100 0.225 0.000 1.158 26 R CB 0.493 30.893 30.300 0.168 0.000 1.046 26 R HN 0.637 nan 8.270 nan 0.000 0.493 27 M N 1.547 121.313 119.600 0.277 0.000 2.319 27 M HA 0.266 4.747 4.480 0.001 0.000 0.265 27 M C -1.500 174.980 176.300 0.300 0.000 1.038 27 M CA -0.369 55.105 55.300 0.290 0.000 0.946 27 M CB 1.665 34.431 32.600 0.276 0.000 1.984 27 M HN 0.739 nan 8.290 nan 0.000 0.482 28 A N 3.125 126.070 122.820 0.207 0.000 2.561 28 A HA 0.303 4.624 4.320 0.001 0.000 0.234 28 A C 0.219 177.865 177.584 0.104 0.000 1.055 28 A CA 0.521 52.637 52.037 0.131 0.000 0.756 28 A CB 0.236 19.297 19.000 0.102 0.000 0.986 28 A HN 0.866 nan 8.150 nan 0.000 0.505 29 S N 3.065 118.736 115.700 -0.049 0.000 2.481 29 S HA 0.387 4.858 4.470 0.001 0.000 0.276 29 S C -2.376 172.169 174.600 -0.093 0.000 1.247 29 S CA -1.305 56.745 58.200 -0.251 0.000 1.053 29 S CB -0.203 62.807 63.200 -0.316 0.000 0.925 29 S HN 0.501 nan 8.310 nan 0.000 0.491 30 P HA 0.062 nan 4.420 nan 0.000 0.259 30 P C 0.619 177.927 177.300 0.014 0.000 1.155 30 P CA 1.480 64.605 63.100 0.043 0.000 0.759 30 P CB 0.050 31.806 31.700 0.093 0.000 0.753 31 G N 2.588 111.405 108.800 0.028 0.000 2.171 31 G HA2 -0.259 3.702 3.960 0.001 0.000 0.238 31 G HA3 -0.259 3.702 3.960 0.001 0.000 0.238 31 G C 0.174 175.081 174.900 0.012 0.000 1.039 31 G CA 0.200 45.313 45.100 0.021 0.000 0.759 31 G HN 0.662 nan 8.290 nan 0.000 0.501 32 Q N -0.578 119.232 119.800 0.017 0.000 2.303 32 Q HA 0.190 4.531 4.340 0.001 0.000 0.303 32 Q C 0.641 176.660 176.000 0.030 0.000 0.831 32 Q CA -0.427 55.385 55.803 0.016 0.000 1.066 32 Q CB 0.165 28.903 28.738 -0.000 0.000 1.354 32 Q HN 0.150 nan 8.270 nan 0.000 0.394 33 E N 1.496 121.717 120.200 0.035 0.000 2.413 33 E HA -0.114 4.237 4.350 0.001 0.000 0.204 33 E C 0.184 176.807 176.600 0.038 0.000 1.275 33 E CA 0.839 57.264 56.400 0.042 0.000 1.090 33 E CB 0.126 29.850 29.700 0.039 0.000 1.145 33 E HN 0.688 nan 8.360 nan 0.000 0.472 34 D N -1.172 119.249 120.400 0.036 0.000 2.943 34 D HA -0.057 4.584 4.640 0.001 0.000 0.282 34 D C 0.302 176.626 176.300 0.039 0.000 1.148 34 D CA -0.181 53.840 54.000 0.034 0.000 1.006 34 D CB -0.311 40.505 40.800 0.028 0.000 1.168 34 D HN -0.010 nan 8.370 nan 0.000 0.450 35 R N 0.856 121.381 120.500 0.041 0.000 2.679 35 R HA 0.290 4.631 4.340 0.001 0.000 0.268 35 R C -0.109 176.226 176.300 0.058 0.000 1.044 35 R CA -0.159 55.969 56.100 0.046 0.000 1.105 35 R CB -0.176 30.152 30.300 0.047 0.000 0.989 35 R HN 0.134 nan 8.270 nan 0.000 0.447 36 N N 1.405 120.139 118.700 0.058 0.000 2.511 36 N HA 0.106 4.846 4.740 0.001 0.000 0.249 36 N C 0.570 176.123 175.510 0.072 0.000 0.971 36 N CA -0.427 52.666 53.050 0.073 0.000 0.938 36 N CB 1.299 39.825 38.487 0.066 0.000 1.131 36 N HN 0.424 nan 8.380 nan 0.000 0.505 37 V N 3.344 123.318 119.914 0.100 0.000 2.250 37 V HA -0.357 3.764 4.120 0.001 0.000 0.250 37 V C 2.417 178.447 176.094 -0.107 0.000 1.060 37 V CA 2.439 64.769 62.300 0.051 0.000 1.030 37 V CB -1.339 30.596 31.823 0.186 0.000 0.643 37 V HN 0.826 nan 8.190 nan 0.000 0.445 38 A N -0.867 121.956 122.820 0.004 0.000 1.896 38 A HA -0.363 3.958 4.320 0.001 0.000 0.220 38 A C 2.173 179.737 177.584 -0.033 0.000 1.206 38 A CA 2.395 54.401 52.037 -0.052 0.000 0.647 38 A CB -0.707 18.435 19.000 0.238 0.000 0.828 38 A HN 0.530 nan 8.150 nan 0.000 0.455 39 Q N -0.865 118.952 119.800 0.028 0.000 2.291 39 Q HA -0.155 4.186 4.340 0.001 0.000 0.206 39 Q C 1.866 177.886 176.000 0.032 0.000 0.976 39 Q CA 1.682 57.510 55.803 0.042 0.000 0.875 39 Q CB -0.203 28.561 28.738 0.043 0.000 0.927 39 Q HN 0.915 nan 8.270 nan 0.000 0.450 40 E N -1.167 119.035 120.200 0.004 0.000 2.170 40 E HA -0.136 4.215 4.350 0.001 0.000 0.191 40 E C 1.726 178.330 176.600 0.006 0.000 0.981 40 E CA 0.146 56.550 56.400 0.006 0.000 0.830 40 E CB -0.056 29.647 29.700 0.005 0.000 0.775 40 E HN 0.371 nan 8.360 nan 0.000 0.470 41 Y N 0.958 121.119 120.300 -0.231 0.000 2.089 41 Y HA -0.239 4.312 4.550 0.001 0.000 0.282 41 Y C 1.899 177.798 175.900 -0.001 0.000 1.139 41 Y CA 1.272 59.226 58.100 -0.243 0.000 1.123 41 Y CB -0.237 37.820 38.460 -0.673 0.000 0.980 41 Y HN 0.048 nan 8.280 nan 0.000 0.493 42 L N 1.345 122.741 121.223 0.290 0.000 2.129 42 L HA -0.288 4.053 4.340 0.001 0.000 0.212 42 L C 1.550 178.478 176.870 0.097 0.000 1.087 42 L CA 2.011 56.994 54.840 0.238 0.000 0.757 42 L CB -1.762 40.415 42.059 0.196 0.000 0.896 42 L HN 0.510 nan 8.230 nan 0.000 0.434 43 N N -0.869 117.861 118.700 0.049 0.000 2.467 43 N HA 0.163 4.904 4.740 0.001 0.000 0.184 43 N C 0.638 176.133 175.510 -0.026 0.000 1.106 43 N CA 0.514 53.573 53.050 0.015 0.000 0.892 43 N CB 0.292 38.790 38.487 0.018 0.000 0.969 43 N HN 0.371 nan 8.380 nan 0.000 0.454 44 G N 0.704 109.470 108.800 -0.057 0.000 2.093 44 G HA2 0.258 4.218 3.960 0.001 0.000 0.298 44 G HA3 0.258 4.218 3.960 0.001 0.000 0.298 44 G C -1.758 173.060 174.900 -0.136 0.000 1.713 44 G CA -0.898 44.125 45.100 -0.129 0.000 0.907 44 G HN 0.422 nan 8.290 nan 0.000 0.702 45 H N -0.078 118.850 119.070 -0.238 0.000 2.990 45 H HA 0.708 5.265 4.556 0.001 0.000 0.336 45 H C -0.445 174.738 175.328 -0.242 0.000 1.306 45 H CA -1.357 54.533 56.048 -0.262 0.000 1.118 45 H CB 0.804 30.240 29.762 -0.544 0.000 1.856 45 H HN 0.474 nan 8.280 nan 0.000 0.538 46 I N 3.035 123.461 120.570 -0.240 0.000 2.683 46 I HA 0.093 4.264 4.170 0.001 0.000 0.286 46 I C -1.925 174.102 176.117 -0.149 0.000 1.175 46 I CA -1.656 59.342 61.300 -0.504 0.000 1.429 46 I CB 0.541 37.919 38.000 -1.037 0.000 1.371 46 I HN 0.437 nan 8.210 nan 0.000 0.569 47 P HA -0.069 nan 4.420 nan 0.000 0.258 47 P C 0.758 178.096 177.300 0.062 0.000 1.172 47 P CA 0.757 63.841 63.100 -0.027 0.000 0.762 47 P CB 0.505 32.212 31.700 0.012 0.000 0.764 48 G N 2.001 110.885 108.800 0.141 0.000 2.176 48 G HA2 -0.160 3.800 3.960 0.001 0.000 0.253 48 G HA3 -0.160 3.800 3.960 0.001 0.000 0.253 48 G C 0.339 175.343 174.900 0.173 0.000 0.979 48 G CA 0.059 45.243 45.100 0.140 0.000 0.641 48 G HN 0.885 nan 8.290 nan 0.000 0.530 49 A N -0.244 122.724 122.820 0.247 0.000 2.340 49 A HA 0.822 5.142 4.320 0.001 0.000 0.268 49 A C 0.667 178.398 177.584 0.245 0.000 1.100 49 A CA 0.289 52.483 52.037 0.262 0.000 0.803 49 A CB 1.114 20.358 19.000 0.407 0.000 1.043 49 A HN 1.884 nan 8.150 nan 0.000 0.488 50 V N 0.001 120.039 119.914 0.207 0.000 2.630 50 V HA 0.720 4.841 4.120 0.001 0.000 0.305 50 V C -0.338 175.855 176.094 0.165 0.000 1.046 50 V CA -0.898 61.493 62.300 0.151 0.000 0.934 50 V CB 1.318 33.177 31.823 0.061 0.000 1.003 50 V HN 0.795 nan 8.190 nan 0.000 0.451 51 F N 5.930 125.669 119.950 -0.352 0.000 2.434 51 F HA 0.449 4.976 4.527 0.001 0.000 0.358 51 F C -0.382 175.315 175.800 -0.171 0.000 1.136 51 F CA -2.085 55.659 58.000 -0.427 0.000 1.157 51 F CB 0.326 38.712 39.000 -1.023 0.000 1.167 51 F HN 0.626 nan 8.300 nan 0.000 0.539 52 F N 6.878 126.777 119.950 -0.084 0.000 2.384 52 F HA 0.216 4.744 4.527 0.002 0.000 0.359 52 F C 0.247 175.816 175.800 -0.384 0.000 1.143 52 F CA -0.739 57.115 58.000 -0.244 0.000 1.216 52 F CB -0.272 38.666 39.000 -0.104 0.000 1.512 52 F HN 0.365 nan 8.300 nan 0.000 0.573 53 D N 6.016 125.767 120.400 -1.081 0.000 2.342 53 D HA 0.041 4.682 4.640 0.001 0.000 0.260 53 D C 1.372 177.271 176.300 -0.667 0.000 1.278 53 D CA 0.286 53.683 54.000 -1.004 0.000 0.910 53 D CB 0.555 40.640 40.800 -1.191 0.000 1.079 53 D HN 0.629 nan 8.370 nan 0.000 0.496 54 I N 2.911 123.249 120.570 -0.387 0.000 2.315 54 I HA -0.180 3.991 4.170 0.001 0.000 0.248 54 I C 2.235 178.244 176.117 -0.179 0.000 1.117 54 I CA 0.421 61.569 61.300 -0.253 0.000 1.404 54 I CB 0.012 37.976 38.000 -0.061 0.000 1.071 54 I HN 0.410 nan 8.210 nan 0.000 0.419 55 E N 1.603 121.724 120.200 -0.131 0.000 1.992 55 E HA -0.176 4.175 4.350 0.001 0.000 0.202 55 E C 1.799 178.294 176.600 -0.175 0.000 1.007 55 E CA 1.447 57.792 56.400 -0.092 0.000 0.857 55 E CB -0.409 29.270 29.700 -0.035 0.000 0.796 55 E HN 0.369 nan 8.360 nan 0.000 0.486 56 A N 0.930 123.630 122.820 -0.199 0.000 2.088 56 A HA 0.033 4.354 4.320 0.001 0.000 0.218 56 A C 1.485 178.913 177.584 -0.260 0.000 1.420 56 A CA 0.476 52.380 52.037 -0.222 0.000 1.371 56 A CB -0.773 18.109 19.000 -0.197 0.000 0.788 56 A HN 0.319 nan 8.150 nan 0.000 0.575 57 L N -2.393 118.677 121.223 -0.255 0.000 3.066 57 L HA 0.238 4.579 4.340 0.001 0.000 0.272 57 L C 0.287 177.065 176.870 -0.152 0.000 1.101 57 L CA 0.193 54.890 54.840 -0.239 0.000 1.022 57 L CB 0.513 42.353 42.059 -0.365 0.000 1.600 57 L HN 0.202 nan 8.230 nan 0.000 0.559 58 S N 0.961 116.573 115.700 -0.147 0.000 2.499 58 S HA 0.211 4.682 4.470 0.001 0.000 0.279 58 S C -0.830 173.697 174.600 -0.123 0.000 1.219 58 S CA -0.395 57.758 58.200 -0.079 0.000 1.062 58 S CB 1.150 64.338 63.200 -0.021 0.000 0.978 58 S HN 0.144 nan 8.310 nan 0.000 0.489 59 D N 1.560 121.930 120.400 -0.050 0.000 2.417 59 D HA 0.055 4.696 4.640 0.001 0.000 0.250 59 D C 0.558 176.887 176.300 0.047 0.000 1.166 59 D CA 0.396 54.375 54.000 -0.035 0.000 0.881 59 D CB 0.318 41.118 40.800 -0.001 0.000 1.164 59 D HN 0.620 nan 8.370 nan 0.000 0.467 60 H N 1.272 120.339 119.070 -0.006 0.000 2.566 60 H HA 0.139 4.695 4.556 0.001 0.000 0.280 60 H C -0.278 175.051 175.328 0.001 0.000 1.042 60 H CA -0.217 55.830 56.048 -0.001 0.000 1.168 60 H CB 0.100 29.861 29.762 -0.001 0.000 1.340 60 H HN 0.307 nan 8.280 nan 0.000 0.597 61 T N -1.062 113.555 114.554 0.104 0.000 4.325 61 T HA 0.194 4.545 4.350 0.001 0.000 0.338 61 T C -0.679 174.035 174.700 0.023 0.000 0.768 61 T CA -0.846 61.287 62.100 0.056 0.000 0.932 61 T CB 0.194 69.096 68.868 0.057 0.000 1.207 61 T HN 0.241 nan 8.240 nan 0.000 0.457 62 S N 1.446 117.146 115.700 0.000 0.000 2.656 62 S HA 0.825 5.296 4.470 0.001 0.000 0.273 62 S C -2.564 171.998 174.600 -0.063 0.000 1.168 62 S CA -1.262 56.925 58.200 -0.023 0.000 0.817 62 S CB 1.146 64.338 63.200 -0.014 0.000 1.146 62 S HN 0.284 nan 8.310 nan 0.000 0.475 63 P HA 0.309 nan 4.420 nan 0.000 0.229 63 P C -0.343 176.860 177.300 -0.162 0.000 1.160 63 P CA 0.547 63.574 63.100 -0.121 0.000 0.777 63 P CB 0.072 31.712 31.700 -0.101 0.000 0.814 64 L N -0.421 120.726 121.223 -0.128 0.000 2.334 64 L HA 0.434 4.775 4.340 0.001 0.000 0.272 64 L C -2.382 174.429 176.870 -0.097 0.000 1.020 64 L CA -2.673 52.088 54.840 -0.132 0.000 0.812 64 L CB 1.742 43.723 42.059 -0.130 0.000 1.264 64 L HN -0.315 nan 8.230 nan 0.000 0.439 65 P HA 0.110 nan 4.420 nan 0.000 0.272 65 P C -0.688 176.574 177.300 -0.063 0.000 1.230 65 P CA 0.115 63.094 63.100 -0.201 0.000 0.788 65 P CB 0.261 31.779 31.700 -0.302 0.000 0.949 66 H N 0.888 119.959 119.070 0.001 0.000 2.903 66 H HA -0.157 4.399 4.556 0.001 0.000 0.285 66 H C 0.347 175.705 175.328 0.051 0.000 1.231 66 H CA 0.843 56.909 56.048 0.031 0.000 1.135 66 H CB -2.294 27.537 29.762 0.115 0.000 1.328 66 H HN 0.612 nan 8.280 nan 0.000 0.388 67 M N -2.072 117.579 119.600 0.086 0.000 2.612 67 M HA -0.270 4.211 4.480 0.001 0.000 0.194 67 M C -0.260 176.099 176.300 0.098 0.000 0.530 67 M CA 0.630 55.979 55.300 0.081 0.000 0.548 67 M CB -0.770 31.889 32.600 0.099 0.000 2.013 67 M HN 0.051 nan 8.290 nan 0.000 0.711 68 L N 1.554 122.855 121.223 0.130 0.000 2.342 68 L HA 0.336 4.677 4.340 0.001 0.000 0.285 68 L C -1.677 175.295 176.870 0.170 0.000 1.095 68 L CA -1.141 53.801 54.840 0.170 0.000 0.843 68 L CB 0.357 42.500 42.059 0.140 0.000 1.201 68 L HN -0.143 nan 8.230 nan 0.000 0.445 69 P HA 0.012 nan 4.420 nan 0.000 0.269 69 P C -0.437 176.940 177.300 0.129 0.000 1.217 69 P CA -0.319 62.832 63.100 0.085 0.000 0.783 69 P CB 0.398 32.108 31.700 0.015 0.000 0.898 70 R N 3.251 123.776 120.500 0.042 0.000 2.679 70 R HA 0.033 4.374 4.340 0.001 0.000 0.268 70 R C -1.688 174.648 176.300 0.061 0.000 1.044 70 R CA -1.087 55.032 56.100 0.032 0.000 1.105 70 R CB -0.379 29.912 30.300 -0.014 0.000 0.989 70 R HN 0.336 nan 8.270 nan 0.000 0.447 71 P HA -0.036 nan 4.420 nan 0.000 0.288 71 P C -0.504 176.832 177.300 0.060 0.000 1.448 71 P CA 0.868 64.080 63.100 0.186 0.000 0.764 71 P CB 0.193 32.047 31.700 0.256 0.000 1.472 72 E N -2.384 117.828 120.200 0.021 0.000 2.583 72 E HA 0.015 4.365 4.350 0.001 0.000 0.204 72 E C 1.494 178.091 176.600 -0.006 0.000 0.860 72 E CA 0.741 57.140 56.400 -0.001 0.000 1.473 72 E CB -0.546 29.146 29.700 -0.013 0.000 1.469 72 E HN -0.146 nan 8.360 nan 0.000 0.788 73 T N 0.851 115.398 114.554 -0.012 0.000 2.942 73 T HA 0.019 4.370 4.350 0.001 0.000 0.265 73 T C 1.239 175.921 174.700 -0.029 0.000 1.062 73 T CA 0.924 63.008 62.100 -0.026 0.000 1.139 73 T CB -0.278 68.574 68.868 -0.026 0.000 0.883 73 T HN 0.117 nan 8.240 nan 0.000 0.468 74 F N 2.542 122.349 119.950 -0.239 0.000 2.053 74 F HA 0.181 4.708 4.527 0.001 0.000 0.292 74 F C 2.534 178.294 175.800 -0.067 0.000 1.125 74 F CA 0.725 58.528 58.000 -0.329 0.000 1.193 74 F CB -1.090 37.389 39.000 -0.869 0.000 0.996 74 F HN 0.132 nan 8.300 nan 0.000 0.470 75 A N 0.168 123.119 122.820 0.219 0.000 1.915 75 A HA -0.248 4.073 4.320 0.001 0.000 0.220 75 A C 2.345 180.018 177.584 0.148 0.000 1.198 75 A CA 2.682 55.056 52.037 0.562 0.000 0.647 75 A CB -1.561 17.500 19.000 0.102 0.000 0.825 75 A HN 0.316 nan 8.150 nan 0.000 0.456 76 V N -0.423 119.489 119.914 -0.004 0.000 2.295 76 V HA -0.261 3.860 4.120 0.001 0.000 0.246 76 V C 3.054 179.068 176.094 -0.133 0.000 1.049 76 V CA 2.126 64.391 62.300 -0.058 0.000 1.024 76 V CB -1.339 30.451 31.823 -0.056 0.000 0.648 76 V HN 0.670 nan 8.190 nan 0.000 0.447 77 A N -0.674 122.023 122.820 -0.205 0.000 1.902 77 A HA -0.199 4.122 4.320 0.001 0.000 0.217 77 A C 2.202 179.561 177.584 -0.374 0.000 1.181 77 A CA 2.041 53.915 52.037 -0.272 0.000 0.623 77 A CB -0.426 18.407 19.000 -0.278 0.000 0.818 77 A HN 0.411 nan 8.150 nan 0.000 0.443 78 M N -0.545 118.697 119.600 -0.598 0.000 2.098 78 M HA 0.000 4.481 4.480 0.001 0.000 0.262 78 M C 2.091 178.181 176.300 -0.350 0.000 1.072 78 M CA 1.261 56.157 55.300 -0.674 0.000 1.133 78 M CB -1.427 30.320 32.600 -1.421 0.000 1.344 78 M HN 0.378 nan 8.290 nan 0.000 0.414 79 R N -0.062 120.315 120.500 -0.204 0.000 2.154 79 R HA -0.188 4.153 4.340 0.001 0.000 0.248 79 R C 2.217 178.465 176.300 -0.088 0.000 1.155 79 R CA 1.254 57.316 56.100 -0.064 0.000 0.979 79 R CB -0.313 29.995 30.300 0.014 0.000 0.869 79 R HN 0.441 nan 8.270 nan 0.000 0.452 80 E N 0.970 121.096 120.200 -0.123 0.000 2.028 80 E HA -0.142 4.208 4.350 0.001 0.000 0.190 80 E C 1.826 178.361 176.600 -0.108 0.000 0.984 80 E CA 0.797 57.135 56.400 -0.105 0.000 0.800 80 E CB -0.063 29.567 29.700 -0.116 0.000 0.758 80 E HN 0.138 nan 8.360 nan 0.000 0.448 81 L N 0.725 121.859 121.223 -0.149 0.000 2.447 81 L HA -0.030 4.311 4.340 0.001 0.000 0.225 81 L C 0.757 177.574 176.870 -0.089 0.000 1.148 81 L CA 1.605 56.367 54.840 -0.129 0.000 0.808 81 L CB -0.560 41.403 42.059 -0.160 0.000 0.928 81 L HN 0.350 nan 8.230 nan 0.000 0.448 82 G N -0.311 108.435 108.800 -0.089 0.000 2.531 82 G HA2 -0.120 3.841 3.960 0.001 0.000 0.283 82 G HA3 -0.120 3.841 3.960 0.001 0.000 0.283 82 G C -0.464 174.404 174.900 -0.053 0.000 1.068 82 G CA 0.227 45.295 45.100 -0.053 0.000 1.273 82 G HN 0.594 nan 8.290 nan 0.000 0.532 83 V N 1.171 121.036 119.914 -0.081 0.000 2.733 83 V HA 0.705 4.826 4.120 0.001 0.000 0.306 83 V C -0.409 175.666 176.094 -0.031 0.000 1.084 83 V CA -1.377 60.876 62.300 -0.079 0.000 0.905 83 V CB 1.953 33.678 31.823 -0.164 0.000 1.010 83 V HN 0.462 nan 8.190 nan 0.000 0.424 84 N N 4.333 123.045 118.700 0.021 0.000 2.469 84 N HA 0.319 5.060 4.740 0.001 0.000 0.239 84 N C 0.089 175.669 175.510 0.117 0.000 1.053 84 N CA -0.279 52.816 53.050 0.075 0.000 0.937 84 N CB 1.079 39.603 38.487 0.062 0.000 1.163 84 N HN 0.809 nan 8.380 nan 0.000 0.509 85 Q N 0.883 120.823 119.800 0.233 0.000 3.025 85 Q HA 0.081 4.421 4.340 0.001 0.000 0.251 85 Q C -0.798 175.297 176.000 0.157 0.000 1.348 85 Q CA 0.362 56.340 55.803 0.291 0.000 0.906 85 Q CB -0.507 28.604 28.738 0.621 0.000 1.764 85 Q HN 0.653 nan 8.270 nan 0.000 0.535 86 D N -1.555 118.914 120.400 0.117 0.000 1.638 86 D HA 0.018 4.659 4.640 0.001 0.000 0.722 86 D C -0.295 176.060 176.300 0.092 0.000 0.662 86 D CA -0.522 53.529 54.000 0.085 0.000 1.220 86 D CB -0.016 40.824 40.800 0.065 0.000 1.303 86 D HN 0.135 nan 8.370 nan 0.000 0.452 87 K N -0.020 120.441 120.400 0.102 0.000 2.120 87 K HA 0.263 4.584 4.320 0.001 0.000 0.245 87 K C -0.454 176.256 176.600 0.183 0.000 1.024 87 K CA -0.596 55.766 56.287 0.123 0.000 0.906 87 K CB 0.384 32.945 32.500 0.102 0.000 1.051 87 K HN 0.141 nan 8.250 nan 0.000 0.491 88 H N 2.327 121.447 119.070 0.084 0.000 3.067 88 H HA 0.145 4.702 4.556 0.001 0.000 0.265 88 H C -0.566 174.831 175.328 0.115 0.000 1.234 88 H CA -0.218 55.889 56.048 0.097 0.000 1.452 88 H CB -0.786 29.044 29.762 0.114 0.000 1.527 88 H HN 0.308 nan 8.280 nan 0.000 0.486 89 L N 5.122 126.457 121.223 0.185 0.000 2.452 89 L HA 0.168 4.509 4.340 0.001 0.000 0.267 89 L C 0.033 176.893 176.870 -0.015 0.000 1.188 89 L CA -0.332 54.541 54.840 0.055 0.000 0.821 89 L CB 0.641 42.738 42.059 0.064 0.000 1.102 89 L HN 0.537 nan 8.230 nan 0.000 0.470 90 I N 2.817 123.393 120.570 0.011 0.000 2.503 90 I HA 0.278 4.448 4.170 0.001 0.000 0.282 90 I C -0.261 175.936 176.117 0.133 0.000 1.059 90 I CA -0.334 61.004 61.300 0.063 0.000 1.081 90 I CB 1.472 39.524 38.000 0.087 0.000 1.210 90 I HN 0.159 nan 8.210 nan 0.000 0.450 91 V N 7.813 127.800 119.914 0.122 0.000 2.481 91 V HA 0.532 4.653 4.120 0.001 0.000 0.286 91 V C -0.390 175.811 176.094 0.179 0.000 1.042 91 V CA -0.436 61.907 62.300 0.072 0.000 0.928 91 V CB 1.394 33.239 31.823 0.036 0.000 0.986 91 V HN 0.691 nan 8.190 nan 0.000 0.462 92 Y N 1.683 122.032 120.300 0.082 0.000 2.655 92 Y HA 0.895 5.446 4.550 0.001 0.000 0.336 92 Y C -0.945 175.034 175.900 0.130 0.000 1.154 92 Y CA -1.475 56.687 58.100 0.103 0.000 1.055 92 Y CB 1.605 40.105 38.460 0.067 0.000 1.295 92 Y HN 0.660 nan 8.280 nan 0.000 0.465 93 D N -1.386 119.212 120.400 0.329 0.000 2.798 93 D HA 0.259 4.900 4.640 0.001 0.000 0.308 93 D C 0.120 176.605 176.300 0.309 0.000 1.187 93 D CA -0.686 53.470 54.000 0.259 0.000 1.033 93 D CB 0.785 41.713 40.800 0.214 0.000 1.445 93 D HN 0.613 nan 8.370 nan 0.000 0.550 94 E N -0.789 119.564 120.200 0.255 0.000 2.208 94 E HA 0.023 4.374 4.350 0.001 0.000 0.202 94 E C 0.993 177.718 176.600 0.209 0.000 1.014 94 E CA 1.910 58.440 56.400 0.217 0.000 0.819 94 E CB -0.289 29.520 29.700 0.182 0.000 0.735 94 E HN 0.702 nan 8.360 nan 0.000 0.469 95 G N 0.207 109.143 108.800 0.226 0.000 2.240 95 G HA2 -0.145 3.815 3.960 0.001 0.000 0.181 95 G HA3 -0.145 3.815 3.960 0.001 0.000 0.181 95 G C 0.169 175.189 174.900 0.200 0.000 1.028 95 G CA 0.090 45.312 45.100 0.204 0.000 0.760 95 G HN 0.284 nan 8.290 nan 0.000 0.508 96 N N -0.005 118.842 118.700 0.246 0.000 2.184 96 N HA 0.416 5.157 4.740 0.001 0.000 0.206 96 N C 1.257 176.996 175.510 0.381 0.000 1.151 96 N CA 0.052 53.277 53.050 0.292 0.000 0.878 96 N CB 0.431 39.109 38.487 0.319 0.000 1.014 96 N HN 0.799 nan 8.380 nan 0.000 0.512 97 L N -1.202 120.211 121.223 0.316 0.000 4.696 97 L HA -0.245 4.096 4.340 0.001 0.000 0.425 97 L C 0.805 177.767 176.870 0.154 0.000 1.115 97 L CA 0.440 55.442 54.840 0.270 0.000 0.996 97 L CB -1.944 40.311 42.059 0.326 0.000 2.077 97 L HN 0.299 nan 8.230 nan 0.000 0.792 98 F N 0.269 120.243 119.950 0.040 0.000 2.113 98 F HA -0.130 4.397 4.527 0.001 0.000 0.297 98 F C 2.183 177.878 175.800 -0.176 0.000 1.103 98 F CA 2.304 60.190 58.000 -0.189 0.000 1.248 98 F CB -0.165 38.836 39.000 0.001 0.000 0.999 98 F HN 0.310 nan 8.300 nan 0.000 0.475 99 S N 0.014 115.533 115.700 -0.302 0.000 2.545 99 S HA 0.326 4.796 4.470 0.001 0.000 0.232 99 S C 2.196 176.731 174.600 -0.110 0.000 1.070 99 S CA 0.185 58.168 58.200 -0.362 0.000 0.923 99 S CB -0.887 62.226 63.200 -0.146 0.000 0.806 99 S HN 0.384 nan 8.310 nan 0.000 0.506 100 A N 3.387 126.214 122.820 0.011 0.000 1.927 100 A HA -0.031 4.290 4.320 0.001 0.000 0.220 100 A C -0.101 177.525 177.584 0.070 0.000 1.185 100 A CA 2.051 54.123 52.037 0.058 0.000 0.639 100 A CB -2.011 17.050 19.000 0.102 0.000 0.820 100 A HN 0.534 nan 8.150 nan 0.000 0.451 101 P HA -0.123 nan 4.420 nan 0.000 0.222 101 P C 1.535 178.961 177.300 0.210 0.000 1.147 101 P CA 1.382 64.519 63.100 0.062 0.000 0.790 101 P CB 0.004 31.662 31.700 -0.071 0.000 0.780 102 R N 0.871 121.410 120.500 0.065 0.000 2.052 102 R HA 0.048 4.389 4.340 0.001 0.000 0.226 102 R C 2.098 178.531 176.300 0.221 0.000 1.145 102 R CA 1.923 58.079 56.100 0.094 0.000 0.952 102 R CB -1.597 28.667 30.300 -0.061 0.000 0.847 102 R HN -0.010 nan 8.270 nan 0.000 0.431 103 A N -0.050 122.876 122.820 0.177 0.000 1.948 103 A HA -0.206 4.115 4.320 0.001 0.000 0.220 103 A C 2.151 179.749 177.584 0.023 0.000 1.177 103 A CA 1.653 53.778 52.037 0.148 0.000 0.636 103 A CB -1.318 17.730 19.000 0.079 0.000 0.815 103 A HN 0.745 nan 8.150 nan 0.000 0.449 104 W N -0.806 120.449 121.300 -0.075 0.000 2.358 104 W HA -0.160 4.501 4.660 0.001 0.000 0.303 104 W C 1.966 178.451 176.519 -0.057 0.000 1.208 104 W CA 1.790 59.080 57.345 -0.091 0.000 1.274 104 W CB -0.609 28.784 29.460 -0.111 0.000 1.138 104 W HN 0.478 nan 8.180 nan 0.000 0.515 105 W N 1.061 122.196 121.300 -0.275 0.000 2.353 105 W HA -0.234 4.427 4.660 0.001 0.000 0.319 105 W C 2.556 178.795 176.519 -0.467 0.000 1.207 105 W CA 3.077 60.088 57.345 -0.558 0.000 1.291 105 W CB -1.036 28.263 29.460 -0.268 0.000 1.159 105 W HN -0.171 nan 8.180 nan 0.000 0.478 106 M N 0.251 119.631 119.600 -0.367 0.000 2.113 106 M HA -0.341 4.140 4.480 0.001 0.000 0.255 106 M C 2.175 178.201 176.300 -0.457 0.000 1.073 106 M CA 2.248 57.217 55.300 -0.551 0.000 1.091 106 M CB -1.395 31.174 32.600 -0.051 0.000 1.309 106 M HN 0.165 nan 8.290 nan 0.000 0.407 107 L N -0.418 120.644 121.223 -0.268 0.000 1.971 107 L HA -0.264 4.077 4.340 0.001 0.000 0.215 107 L C 2.622 179.368 176.870 -0.205 0.000 1.072 107 L CA 1.686 56.454 54.840 -0.120 0.000 0.758 107 L CB -0.747 41.206 42.059 -0.177 0.000 0.889 107 L HN 0.328 nan 8.230 nan 0.000 0.433 108 R N -1.051 119.167 120.500 -0.470 0.000 2.193 108 R HA -0.092 4.249 4.340 0.001 0.000 0.229 108 R C 2.034 178.029 176.300 -0.509 0.000 1.110 108 R CA 1.454 57.282 56.100 -0.452 0.000 0.988 108 R CB -0.630 29.296 30.300 -0.623 0.000 0.871 108 R HN 0.317 nan 8.270 nan 0.000 0.458 109 T N 0.217 114.302 114.554 -0.781 0.000 3.055 109 T HA 0.019 4.369 4.350 0.001 0.000 0.265 109 T C 0.290 174.569 174.700 -0.701 0.000 1.111 109 T CA 0.789 62.312 62.100 -0.961 0.000 1.118 109 T CB 0.017 67.919 68.868 -1.609 0.000 0.909 109 T HN 0.054 nan 8.240 nan 0.000 0.501 110 F N 1.272 121.062 119.950 -0.266 0.000 2.750 110 F HA 0.462 4.990 4.527 0.001 0.000 0.297 110 F C 1.294 177.161 175.800 0.113 0.000 1.138 110 F CA -1.226 56.794 58.000 0.032 0.000 1.346 110 F CB -0.120 38.981 39.000 0.169 0.000 0.965 110 F HN 0.102 nan 8.300 nan 0.000 0.514 111 G N 1.092 109.944 108.800 0.086 0.000 2.587 111 G HA2 -0.036 3.925 3.960 0.001 0.000 0.245 111 G HA3 -0.036 3.925 3.960 0.001 0.000 0.245 111 G C -0.901 174.065 174.900 0.110 0.000 0.959 111 G CA -0.178 44.944 45.100 0.036 0.000 1.268 111 G HN 0.246 nan 8.290 nan 0.000 0.448 112 V N 3.186 123.130 119.914 0.049 0.000 2.757 112 V HA 0.188 4.309 4.120 0.001 0.000 0.262 112 V C 1.165 177.275 176.094 0.025 0.000 0.971 112 V CA 0.177 62.525 62.300 0.081 0.000 0.906 112 V CB 0.787 32.685 31.823 0.124 0.000 1.056 112 V HN 1.026 nan 8.190 nan 0.000 0.489 113 E N 4.009 124.224 120.200 0.025 0.000 2.072 113 E HA -0.253 4.097 4.350 0.001 0.000 0.218 113 E C 0.545 177.175 176.600 0.050 0.000 1.051 113 E CA 1.739 58.151 56.400 0.020 0.000 0.880 113 E CB -0.057 29.648 29.700 0.009 0.000 0.783 113 E HN 0.746 nan 8.360 nan 0.000 0.473 114 K N 0.999 121.436 120.400 0.062 0.000 2.334 114 K HA 0.538 4.859 4.320 0.001 0.000 0.265 114 K C -1.328 175.413 176.600 0.235 0.000 1.039 114 K CA -0.629 55.709 56.287 0.085 0.000 0.920 114 K CB 2.196 34.646 32.500 -0.083 0.000 1.160 114 K HN -0.028 nan 8.250 nan 0.000 0.451 115 V N 1.938 122.041 119.914 0.315 0.000 2.656 115 V HA 0.402 4.523 4.120 0.001 0.000 0.307 115 V C -0.475 175.960 176.094 0.568 0.000 1.051 115 V CA -0.636 61.888 62.300 0.372 0.000 0.893 115 V CB 1.889 33.836 31.823 0.207 0.000 0.999 115 V HN 0.894 nan 8.190 nan 0.000 0.426 116 S N 3.627 119.584 115.700 0.430 0.000 2.810 116 S HA 0.792 5.262 4.470 0.001 0.000 0.315 116 S C -0.852 173.810 174.600 0.103 0.000 1.138 116 S CA -0.644 57.731 58.200 0.291 0.000 0.889 116 S CB 1.938 65.299 63.200 0.270 0.000 1.236 116 S HN 0.536 nan 8.310 nan 0.000 0.548 117 I N 1.663 122.175 120.570 -0.096 0.000 2.647 117 I HA 0.367 4.538 4.170 0.001 0.000 0.295 117 I C -1.241 174.975 176.117 0.165 0.000 1.078 117 I CA -0.905 60.343 61.300 -0.086 0.000 1.048 117 I CB 1.857 39.562 38.000 -0.491 0.000 1.239 117 I HN 0.388 nan 8.210 nan 0.000 0.421 118 L N 5.370 126.757 121.223 0.275 0.000 2.315 118 L HA 0.502 4.843 4.340 0.001 0.000 0.283 118 L C 0.593 177.703 176.870 0.400 0.000 1.089 118 L CA 0.304 55.336 54.840 0.320 0.000 0.833 118 L CB 0.446 42.654 42.059 0.249 0.000 1.170 118 L HN 0.673 nan 8.230 nan 0.000 0.442 119 G N 3.285 112.315 108.800 0.384 0.000 2.380 119 G HA2 0.401 4.362 3.960 0.001 0.000 0.242 119 G HA3 0.401 4.362 3.960 0.001 0.000 0.242 119 G C 0.924 175.915 174.900 0.150 0.000 1.298 119 G CA 0.111 45.318 45.100 0.179 0.000 0.878 119 G HN 1.711 nan 8.290 nan 0.000 0.542 120 G N 0.884 109.744 108.800 0.100 0.000 2.284 120 G HA2 0.097 4.058 3.960 0.001 0.000 0.261 120 G HA3 0.097 4.058 3.960 0.001 0.000 0.261 120 G C 1.632 176.639 174.900 0.178 0.000 0.997 120 G CA 0.889 46.061 45.100 0.120 0.000 0.621 120 G HN 2.732 nan 8.290 nan 0.000 0.534 121 G N -0.503 108.432 108.800 0.225 0.000 2.578 121 G HA2 -0.070 3.891 3.960 0.001 0.000 0.275 121 G HA3 -0.070 3.891 3.960 0.001 0.000 0.275 121 G C 0.984 176.000 174.900 0.193 0.000 1.271 121 G CA 0.918 46.167 45.100 0.248 0.000 0.941 121 G HN 1.519 nan 8.290 nan 0.000 0.564 122 L N 0.564 121.909 121.223 0.203 0.000 1.970 122 L HA 0.154 4.495 4.340 0.001 0.000 0.212 122 L C 3.418 180.402 176.870 0.191 0.000 1.071 122 L CA 3.660 58.587 54.840 0.145 0.000 0.751 122 L CB -1.122 41.045 42.059 0.180 0.000 0.889 122 L HN 1.373 nan 8.230 nan 0.000 0.432 123 A N -0.669 122.252 122.820 0.168 0.000 1.948 123 A HA -0.159 4.162 4.320 0.001 0.000 0.220 123 A C 2.331 180.003 177.584 0.145 0.000 1.177 123 A CA 1.787 53.908 52.037 0.139 0.000 0.636 123 A CB -1.680 17.390 19.000 0.116 0.000 0.815 123 A HN 0.580 nan 8.150 nan 0.000 0.449 124 G N -1.304 107.595 108.800 0.164 0.000 2.491 124 G HA2 -0.326 3.635 3.960 0.001 0.000 0.218 124 G HA3 -0.326 3.635 3.960 0.001 0.000 0.218 124 G C 1.514 176.530 174.900 0.193 0.000 1.180 124 G CA 0.972 46.166 45.100 0.157 0.000 0.774 124 G HN 0.678 nan 8.290 nan 0.000 0.562 125 W N 1.246 122.547 121.300 0.002 0.000 2.317 125 W HA -0.188 4.472 4.660 0.001 0.000 0.318 125 W C 2.616 179.123 176.519 -0.019 0.000 1.227 125 W CA 1.967 59.298 57.345 -0.024 0.000 1.269 125 W CB -0.200 29.216 29.460 -0.073 0.000 1.155 125 W HN 0.352 nan 8.180 nan 0.000 0.484 126 Q N -0.298 119.624 119.800 0.203 0.000 2.170 126 Q HA -0.187 4.154 4.340 0.001 0.000 0.203 126 Q C 2.265 178.261 176.000 -0.006 0.000 0.976 126 Q CA 1.294 57.136 55.803 0.066 0.000 0.858 126 Q CB -0.377 28.423 28.738 0.104 0.000 0.907 126 Q HN 0.286 nan 8.270 nan 0.000 0.433 127 R N 0.663 121.173 120.500 0.018 0.000 2.159 127 R HA -0.133 4.208 4.340 0.001 0.000 0.237 127 R C 0.389 176.658 176.300 -0.051 0.000 1.131 127 R CA 1.190 57.287 56.100 -0.005 0.000 0.982 127 R CB 0.002 30.312 30.300 0.016 0.000 0.868 127 R HN 0.242 nan 8.270 nan 0.000 0.453 128 D N 0.308 120.647 120.400 -0.102 0.000 2.370 128 D HA 0.048 4.688 4.640 0.001 0.000 0.230 128 D C -0.821 175.351 176.300 -0.214 0.000 1.143 128 D CA 0.130 54.034 54.000 -0.160 0.000 0.834 128 D CB -0.011 40.660 40.800 -0.215 0.000 0.944 128 D HN 0.060 nan 8.370 nan 0.000 0.504 129 D N 0.305 120.606 120.400 -0.165 0.000 2.735 129 D HA -0.178 4.463 4.640 0.001 0.000 0.235 129 D C -0.883 175.273 176.300 -0.240 0.000 1.175 129 D CA 0.382 54.289 54.000 -0.154 0.000 0.683 129 D CB -0.418 40.315 40.800 -0.112 0.000 1.008 129 D HN 0.156 nan 8.370 nan 0.000 0.416 130 L N 0.550 121.548 121.223 -0.375 0.000 2.317 130 L HA 0.475 4.816 4.340 0.001 0.000 0.281 130 L C 0.463 177.235 176.870 -0.163 0.000 1.024 130 L CA -0.683 53.829 54.840 -0.545 0.000 0.810 130 L CB 1.463 42.535 42.059 -1.645 0.000 1.240 130 L HN 0.174 nan 8.230 nan 0.000 0.427 131 L N 3.792 124.997 121.223 -0.030 0.000 2.483 131 L HA 0.146 4.487 4.340 0.001 0.000 0.276 131 L C -0.332 176.659 176.870 0.201 0.000 1.213 131 L CA -0.070 54.813 54.840 0.072 0.000 0.843 131 L CB 0.305 42.385 42.059 0.035 0.000 1.107 131 L HN 0.273 nan 8.230 nan 0.000 0.487 132 L N 2.657 123.928 121.223 0.080 0.000 2.346 132 L HA 0.442 4.783 4.340 0.001 0.000 0.274 132 L C -0.001 176.790 176.870 -0.132 0.000 1.007 132 L CA -0.215 54.618 54.840 -0.013 0.000 0.818 132 L CB 1.710 43.754 42.059 -0.026 0.000 1.284 132 L HN 0.655 nan 8.230 nan 0.000 0.424 133 E N 1.639 121.649 120.200 -0.317 0.000 2.283 133 E HA 0.329 4.680 4.350 0.001 0.000 0.271 133 E C -0.985 175.324 176.600 -0.484 0.000 1.031 133 E CA -0.331 55.847 56.400 -0.370 0.000 0.868 133 E CB 1.949 31.395 29.700 -0.425 0.000 1.094 133 E HN 0.651 nan 8.360 nan 0.000 0.401 134 E N 1.212 121.271 120.200 -0.235 0.000 2.370 134 E HA 0.537 4.888 4.350 0.001 0.000 0.259 134 E C -0.716 175.901 176.600 0.029 0.000 0.947 134 E CA -0.301 56.029 56.400 -0.116 0.000 0.809 134 E CB 1.421 31.090 29.700 -0.052 0.000 1.300 134 E HN 0.765 nan 8.360 nan 0.000 0.419 135 G N 0.003 108.861 108.800 0.097 0.000 2.881 135 G HA2 -0.056 3.904 3.960 0.001 0.000 0.681 135 G HA3 -0.056 3.904 3.960 0.001 0.000 0.681 135 G C -0.147 174.912 174.900 0.265 0.000 1.567 135 G CA -0.315 44.875 45.100 0.149 0.000 1.013 135 G HN 0.693 nan 8.290 nan 0.000 0.580 136 A N 0.045 123.008 122.820 0.239 0.000 2.445 136 A HA 0.579 4.900 4.320 0.001 0.000 0.242 136 A C 0.683 178.404 177.584 0.229 0.000 1.075 136 A CA 0.511 52.712 52.037 0.273 0.000 0.777 136 A CB 0.731 19.824 19.000 0.156 0.000 1.013 136 A HN 1.891 nan 8.150 nan 0.000 0.493 137 V N 2.391 122.448 119.914 0.238 0.000 2.394 137 V HA 0.325 4.446 4.120 0.001 0.000 0.282 137 V C 0.163 176.319 176.094 0.104 0.000 1.031 137 V CA -0.330 62.078 62.300 0.180 0.000 0.881 137 V CB 1.473 33.425 31.823 0.216 0.000 0.982 137 V HN 0.902 nan 8.190 nan 0.000 0.451 138 E N 4.482 124.729 120.200 0.078 0.000 2.969 138 E HA 0.329 4.679 4.350 0.001 0.000 0.213 138 E C -0.880 175.740 176.600 0.034 0.000 1.107 138 E CA -0.586 55.841 56.400 0.045 0.000 1.007 138 E CB 0.873 30.596 29.700 0.039 0.000 1.326 138 E HN 0.447 nan 8.360 nan 0.000 0.432 139 L N 2.446 123.687 121.223 0.030 0.000 2.472 139 L HA 0.276 4.616 4.340 0.001 0.000 0.260 139 L C -1.747 175.128 176.870 0.009 0.000 1.209 139 L CA -1.240 53.613 54.840 0.023 0.000 0.817 139 L CB -0.419 41.653 42.059 0.021 0.000 1.106 139 L HN 0.262 nan 8.230 nan 0.000 0.479 140 P HA -0.003 nan 4.420 nan 0.000 0.274 140 P C -0.759 176.538 177.300 -0.005 0.000 1.264 140 P CA -0.476 62.626 63.100 0.004 0.000 0.795 140 P CB 0.291 31.995 31.700 0.008 0.000 1.064 141 E N 0.756 120.951 120.200 -0.009 0.000 2.029 141 E HA 0.117 4.468 4.350 0.001 0.000 0.276 141 E C 0.176 176.770 176.600 -0.011 0.000 1.163 141 E CA -0.363 56.027 56.400 -0.017 0.000 0.909 141 E CB -0.308 29.381 29.700 -0.017 0.000 1.046 141 E HN 0.538 nan 8.360 nan 0.000 0.406 142 G N 4.392 113.181 108.800 -0.019 0.000 2.224 142 G HA2 -0.166 3.795 3.960 0.001 0.000 0.239 142 G HA3 -0.166 3.795 3.960 0.001 0.000 0.239 142 G C 0.005 174.922 174.900 0.028 0.000 1.240 142 G CA -0.100 44.996 45.100 -0.007 0.000 0.896 142 G HN 0.682 nan 8.290 nan 0.000 0.496 143 E N 0.973 121.201 120.200 0.048 0.000 2.290 143 E HA 0.444 4.795 4.350 0.001 0.000 0.277 143 E C -1.106 175.594 176.600 0.166 0.000 1.035 143 E CA -0.444 55.998 56.400 0.069 0.000 0.873 143 E CB 0.369 30.096 29.700 0.045 0.000 1.029 143 E HN 0.318 nan 8.360 nan 0.000 0.419 144 F N 5.192 125.104 119.950 -0.063 0.000 3.348 144 F HA 0.282 4.810 4.527 0.001 0.000 0.367 144 F C -1.652 174.107 175.800 -0.068 0.000 1.214 144 F CA -0.678 57.277 58.000 -0.074 0.000 1.323 144 F CB 0.519 39.437 39.000 -0.137 0.000 1.721 144 F HN 0.421 nan 8.300 nan 0.000 0.733 145 N N 3.075 121.478 118.700 -0.495 0.000 2.629 145 N HA 0.773 5.514 4.740 0.001 0.000 0.279 145 N C -0.699 174.551 175.510 -0.432 0.000 1.344 145 N CA 0.134 52.955 53.050 -0.381 0.000 0.789 145 N CB 2.468 40.851 38.487 -0.172 0.000 1.508 145 N HN 0.914 nan 8.380 nan 0.000 0.516 146 A N 0.282 122.960 122.820 -0.237 0.000 2.485 146 A HA 0.326 4.647 4.320 0.001 0.000 0.261 146 A C 0.250 177.759 177.584 -0.124 0.000 1.079 146 A CA 1.340 53.295 52.037 -0.137 0.000 1.106 146 A CB -1.125 17.831 19.000 -0.073 0.000 0.833 146 A HN 1.477 nan 8.150 nan 0.000 0.399 147 A N 0.807 123.619 122.820 -0.013 0.000 2.609 147 A HA 0.639 4.960 4.320 0.001 0.000 0.305 147 A C -0.828 176.893 177.584 0.228 0.000 0.888 147 A CA 0.196 52.261 52.037 0.046 0.000 0.614 147 A CB -0.431 18.548 19.000 -0.036 0.000 1.326 147 A HN 2.644 nan 8.150 nan 0.000 0.417 148 F N 0.784 120.730 119.950 -0.006 0.000 2.843 148 F HA 0.648 5.176 4.527 0.001 0.000 0.323 148 F C -2.173 173.561 175.800 -0.111 0.000 1.142 148 F CA -0.446 57.526 58.000 -0.046 0.000 0.925 148 F CB 1.008 40.001 39.000 -0.012 0.000 1.277 148 F HN 0.801 nan 8.300 nan 0.000 0.446 149 N N 4.111 121.784 118.700 -1.712 0.000 2.410 149 N HA 0.474 5.215 4.740 0.001 0.000 0.287 149 N C -2.576 172.090 175.510 -1.406 0.000 1.044 149 N CA -2.019 50.314 53.050 -1.195 0.000 0.881 149 N CB 3.103 41.196 38.487 -0.657 0.000 1.405 149 N HN 0.314 nan 8.380 nan 0.000 0.490 150 P HA -0.058 nan 4.420 nan 0.000 0.213 150 P C 0.885 178.109 177.300 -0.126 0.000 1.170 150 P CA 0.900 63.887 63.100 -0.189 0.000 0.889 150 P CB 0.399 32.112 31.700 0.021 0.000 0.782 151 E N 0.285 120.409 120.200 -0.126 0.000 2.370 151 E HA -0.233 4.117 4.350 0.001 0.000 0.205 151 E C 1.513 178.088 176.600 -0.043 0.000 1.037 151 E CA 1.587 57.946 56.400 -0.068 0.000 0.845 151 E CB -1.077 28.579 29.700 -0.074 0.000 0.753 151 E HN 0.168 nan 8.360 nan 0.000 0.507 152 A N -0.704 122.072 122.820 -0.073 0.000 2.195 152 A HA 0.278 4.599 4.320 0.001 0.000 0.210 152 A C 0.551 178.236 177.584 0.168 0.000 1.165 152 A CA 0.479 52.544 52.037 0.047 0.000 0.806 152 A CB 0.473 19.480 19.000 0.012 0.000 0.847 152 A HN 0.064 nan 8.150 nan 0.000 0.482 153 V N -0.650 119.358 119.914 0.157 0.000 3.074 153 V HA 0.684 4.805 4.120 0.001 0.000 0.314 153 V C -0.314 175.891 176.094 0.185 0.000 1.117 153 V CA -0.508 61.938 62.300 0.244 0.000 1.014 153 V CB 1.545 33.582 31.823 0.356 0.000 1.057 153 V HN 0.472 nan 8.190 nan 0.000 0.438 154 V N -1.178 118.866 119.914 0.216 0.000 3.078 154 V HA 0.675 4.796 4.120 0.001 0.000 0.311 154 V C -0.738 175.473 176.094 0.196 0.000 1.138 154 V CA -1.060 61.334 62.300 0.157 0.000 1.007 154 V CB 1.990 33.868 31.823 0.092 0.000 1.045 154 V HN 0.810 nan 8.190 nan 0.000 0.432 155 K N 1.220 121.691 120.400 0.120 0.000 2.144 155 K HA 0.497 4.817 4.320 0.001 0.000 0.270 155 K C 0.866 177.560 176.600 0.157 0.000 1.005 155 K CA -0.406 55.956 56.287 0.125 0.000 0.932 155 K CB 1.966 34.508 32.500 0.071 0.000 1.021 155 K HN 0.595 nan 8.250 nan 0.000 0.462 156 V N 1.870 121.959 119.914 0.291 0.000 2.453 156 V HA -0.281 3.839 4.120 0.001 0.000 0.252 156 V C 2.264 178.432 176.094 0.124 0.000 1.068 156 V CA 2.467 64.989 62.300 0.370 0.000 1.070 156 V CB -0.971 31.068 31.823 0.360 0.000 0.664 156 V HN 0.983 nan 8.190 nan 0.000 0.461 157 T N -2.827 111.792 114.554 0.109 0.000 2.942 157 T HA -0.122 4.229 4.350 0.001 0.000 0.265 157 T C 1.368 176.082 174.700 0.023 0.000 1.062 157 T CA 1.422 63.565 62.100 0.072 0.000 1.139 157 T CB -0.329 68.594 68.868 0.092 0.000 0.883 157 T HN 0.453 nan 8.240 nan 0.000 0.468 158 D N 0.834 121.233 120.400 -0.001 0.000 2.249 158 D HA 0.097 4.737 4.640 0.001 0.000 0.205 158 D C 2.124 178.378 176.300 -0.077 0.000 0.962 158 D CA 0.236 54.222 54.000 -0.023 0.000 0.860 158 D CB -0.078 40.716 40.800 -0.011 0.000 0.955 158 D HN 0.209 nan 8.370 nan 0.000 0.505 159 V N 0.836 120.645 119.914 -0.176 0.000 2.295 159 V HA -0.209 3.911 4.120 0.001 0.000 0.246 159 V C 2.271 178.275 176.094 -0.151 0.000 1.049 159 V CA 1.161 63.289 62.300 -0.288 0.000 1.024 159 V CB -0.432 30.948 31.823 -0.738 0.000 0.648 159 V HN 0.214 nan 8.190 nan 0.000 0.447 160 L N -0.005 121.162 121.223 -0.093 0.000 1.989 160 L HA -0.158 4.183 4.340 0.001 0.000 0.211 160 L C 2.240 179.141 176.870 0.051 0.000 1.071 160 L CA 1.948 56.784 54.840 -0.006 0.000 0.749 160 L CB -0.627 41.443 42.059 0.018 0.000 0.890 160 L HN 0.220 nan 8.230 nan 0.000 0.431 161 L N -0.522 120.727 121.223 0.043 0.000 2.189 161 L HA -0.222 4.119 4.340 0.001 0.000 0.214 161 L C 2.540 179.422 176.870 0.020 0.000 1.097 161 L CA 1.179 56.057 54.840 0.062 0.000 0.764 161 L CB -0.977 41.102 42.059 0.034 0.000 0.900 161 L HN 0.446 nan 8.230 nan 0.000 0.436 162 A N -1.357 121.458 122.820 -0.008 0.000 1.911 162 A HA -0.113 4.208 4.320 0.001 0.000 0.212 162 A C 2.489 180.064 177.584 -0.015 0.000 1.189 162 A CA 1.295 53.315 52.037 -0.028 0.000 0.639 162 A CB -0.430 18.541 19.000 -0.048 0.000 0.839 162 A HN 0.278 nan 8.150 nan 0.000 0.449 163 S N -1.022 114.676 115.700 -0.002 0.000 2.383 163 S HA -0.218 4.253 4.470 0.001 0.000 0.227 163 S C 1.939 176.587 174.600 0.080 0.000 1.026 163 S CA 1.562 59.774 58.200 0.020 0.000 0.981 163 S CB -0.655 62.551 63.200 0.010 0.000 0.818 163 S HN 0.771 nan 8.310 nan 0.000 0.472 164 H N 1.013 120.074 119.070 -0.015 0.000 2.293 164 H HA -0.096 4.461 4.556 0.001 0.000 0.300 164 H C 1.793 177.117 175.328 -0.006 0.000 1.082 164 H CA 1.831 57.875 56.048 -0.006 0.000 1.308 164 H CB -0.177 29.582 29.762 -0.005 0.000 1.375 164 H HN 0.718 nan 8.280 nan 0.000 0.495 165 E N 0.015 120.095 120.200 -0.199 0.000 2.465 165 E HA -0.031 4.319 4.350 0.001 0.000 0.191 165 E C 0.158 176.697 176.600 -0.102 0.000 1.053 165 E CA 0.120 56.367 56.400 -0.255 0.000 0.869 165 E CB 0.121 29.645 29.700 -0.293 0.000 0.977 165 E HN 0.351 nan 8.360 nan 0.000 0.483 166 N N 1.250 119.922 118.700 -0.047 0.000 2.708 166 N HA -0.179 4.561 4.740 0.001 0.000 0.255 166 N C 0.501 175.989 175.510 -0.038 0.000 1.046 166 N CA 1.169 54.202 53.050 -0.029 0.000 0.715 166 N CB -1.286 37.188 38.487 -0.022 0.000 0.895 166 N HN 0.554 nan 8.380 nan 0.000 0.545 167 T N -2.725 111.805 114.554 -0.040 0.000 3.031 167 T HA 0.530 4.880 4.350 0.001 0.000 0.254 167 T C 0.846 175.528 174.700 -0.031 0.000 1.060 167 T CA 1.081 63.159 62.100 -0.037 0.000 1.135 167 T CB 0.265 69.111 68.868 -0.037 0.000 0.896 167 T HN 0.559 nan 8.240 nan 0.000 0.472 168 A N 1.066 123.866 122.820 -0.033 0.000 2.414 168 A HA 0.789 5.110 4.320 0.001 0.000 0.278 168 A C -1.166 176.398 177.584 -0.033 0.000 1.228 168 A CA -1.166 50.851 52.037 -0.033 0.000 0.857 168 A CB 1.229 20.206 19.000 -0.037 0.000 1.389 168 A HN 0.626 nan 8.150 nan 0.000 0.452 169 Q N -0.077 119.701 119.800 -0.037 0.000 2.359 169 Q HA 0.738 5.079 4.340 0.001 0.000 0.274 169 Q C -1.564 174.417 176.000 -0.031 0.000 1.074 169 Q CA -0.524 55.259 55.803 -0.034 0.000 0.810 169 Q CB 1.653 30.362 28.738 -0.047 0.000 1.342 169 Q HN 0.590 nan 8.270 nan 0.000 0.427 170 I N 2.010 122.569 120.570 -0.018 0.000 2.607 170 I HA 0.553 4.724 4.170 0.001 0.000 0.305 170 I C -0.248 175.870 176.117 0.001 0.000 0.995 170 I CA -1.206 60.090 61.300 -0.007 0.000 1.148 170 I CB 1.505 39.505 38.000 0.000 0.000 1.323 170 I HN 0.543 nan 8.210 nan 0.000 0.461 171 I N 2.885 123.463 120.570 0.014 0.000 2.608 171 I HA 0.298 4.469 4.170 0.001 0.000 0.295 171 I C -0.961 175.165 176.117 0.014 0.000 1.049 171 I CA -0.532 60.774 61.300 0.010 0.000 1.063 171 I CB 2.217 40.246 38.000 0.048 0.000 1.248 171 I HN 0.558 nan 8.210 nan 0.000 0.424 172 D N 4.705 125.082 120.400 -0.038 0.000 2.440 172 D HA 0.371 5.012 4.640 0.001 0.000 0.239 172 D C 0.342 176.625 176.300 -0.029 0.000 1.084 172 D CA -0.320 53.678 54.000 -0.003 0.000 0.843 172 D CB 2.185 43.022 40.800 0.061 0.000 1.097 172 D HN 0.681 nan 8.370 nan 0.000 0.531 173 A N 4.480 127.332 122.820 0.055 0.000 2.235 173 A HA 0.021 4.341 4.320 0.001 0.000 0.208 173 A C 1.219 178.924 177.584 0.201 0.000 1.172 173 A CA 0.115 52.226 52.037 0.122 0.000 0.786 173 A CB -0.045 19.042 19.000 0.144 0.000 0.804 173 A HN 0.517 nan 8.150 nan 0.000 0.479 174 R N 1.146 121.745 120.500 0.165 0.000 2.640 174 R HA 0.128 4.469 4.340 0.001 0.000 0.270 174 R C -2.357 174.042 176.300 0.166 0.000 1.024 174 R CA -1.202 55.025 56.100 0.213 0.000 1.085 174 R CB 0.128 30.566 30.300 0.230 0.000 0.963 174 R HN 0.219 nan 8.270 nan 0.000 0.426 175 P HA -0.115 nan 4.420 nan 0.000 0.264 175 P C 0.016 177.367 177.300 0.085 0.000 1.193 175 P CA 0.364 63.503 63.100 0.065 0.000 0.763 175 P CB 0.955 32.687 31.700 0.053 0.000 0.810 176 A N 4.751 127.591 122.820 0.033 0.000 2.016 176 A HA -0.328 3.993 4.320 0.001 0.000 0.225 176 A C 2.164 179.848 177.584 0.166 0.000 1.230 176 A CA 2.852 54.937 52.037 0.081 0.000 0.678 176 A CB -1.574 17.441 19.000 0.026 0.000 0.826 176 A HN 0.630 nan 8.150 nan 0.000 0.484 177 A N -0.385 122.500 122.820 0.110 0.000 1.836 177 A HA -0.223 4.097 4.320 0.001 0.000 0.215 177 A C 2.060 179.725 177.584 0.136 0.000 1.214 177 A CA 1.948 54.046 52.037 0.102 0.000 0.636 177 A CB -0.710 18.331 19.000 0.068 0.000 0.847 177 A HN 0.542 nan 8.150 nan 0.000 0.451 178 R N -1.664 118.918 120.500 0.138 0.000 2.371 178 R HA -0.116 4.225 4.340 0.001 0.000 0.226 178 R C 1.632 178.047 176.300 0.191 0.000 1.132 178 R CA 1.205 57.388 56.100 0.139 0.000 1.027 178 R CB -0.499 29.883 30.300 0.136 0.000 0.848 178 R HN 0.637 nan 8.270 nan 0.000 0.479 179 F N 2.101 122.103 119.950 0.085 0.000 2.049 179 F HA -0.099 4.429 4.527 0.001 0.000 0.288 179 F C 1.405 177.289 175.800 0.140 0.000 1.141 179 F CA 1.500 59.575 58.000 0.125 0.000 1.165 179 F CB -0.540 38.526 39.000 0.110 0.000 1.012 179 F HN 0.063 nan 8.300 nan 0.000 0.475 180 N N 1.162 119.897 118.700 0.058 0.000 2.654 180 N HA 0.225 4.966 4.740 0.001 0.000 0.204 180 N C 0.345 175.791 175.510 -0.107 0.000 1.446 180 N CA 0.221 53.214 53.050 -0.096 0.000 0.895 180 N CB -0.359 38.181 38.487 0.087 0.000 1.132 180 N HN 0.572 nan 8.380 nan 0.000 0.462 193 G N 1.812 110.654 108.800 0.071 0.000 2.249 193 G HA2 -0.041 3.920 3.960 0.001 0.000 0.281 193 G HA3 -0.041 3.920 3.960 0.001 0.000 0.281 193 G C 0.262 175.243 174.900 0.134 0.000 0.862 193 G CA 0.613 45.768 45.100 0.093 0.000 1.237 193 G HN 0.837 nan 8.290 nan 0.000 0.340 194 H N 4.080 123.160 119.070 0.017 0.000 3.145 194 H HA 0.077 4.634 4.556 0.001 0.000 0.263 194 H C 0.377 175.731 175.328 0.043 0.000 1.057 194 H CA -0.885 55.168 56.048 0.009 0.000 1.477 194 H CB 0.166 29.842 29.762 -0.143 0.000 1.529 194 H HN 0.221 nan 8.280 nan 0.000 0.508 195 I N 9.166 129.746 120.570 0.017 0.000 2.752 195 I HA -0.036 4.135 4.170 0.001 0.000 0.289 195 I C -1.684 174.502 176.117 0.114 0.000 1.197 195 I CA -1.372 59.976 61.300 0.080 0.000 1.432 195 I CB 0.144 38.185 38.000 0.068 0.000 1.359 195 I HN 0.512 nan 8.210 nan 0.000 0.571 196 P HA 0.147 nan 4.420 nan 0.000 0.271 196 P C 0.770 178.155 177.300 0.141 0.000 1.216 196 P CA 0.319 63.544 63.100 0.209 0.000 0.771 196 P CB 1.169 32.944 31.700 0.124 0.000 0.864 197 G N 2.085 110.990 108.800 0.174 0.000 2.234 197 G HA2 -0.213 3.748 3.960 0.001 0.000 0.235 197 G HA3 -0.213 3.748 3.960 0.001 0.000 0.235 197 G C 0.428 175.390 174.900 0.102 0.000 0.997 197 G CA 0.062 45.231 45.100 0.115 0.000 0.623 197 G HN 0.863 nan 8.290 nan 0.000 0.514 198 A N 0.610 123.480 122.820 0.083 0.000 2.540 198 A HA 0.543 4.864 4.320 0.001 0.000 0.239 198 A C 0.555 178.216 177.584 0.128 0.000 1.061 198 A CA 0.570 52.639 52.037 0.053 0.000 0.758 198 A CB 0.092 19.068 19.000 -0.039 0.000 0.991 198 A HN 1.000 nan 8.150 nan 0.000 0.502 199 L N 2.428 123.668 121.223 0.029 0.000 2.307 199 L HA 0.307 4.647 4.340 0.001 0.000 0.282 199 L C 0.387 177.139 176.870 -0.197 0.000 1.051 199 L CA -0.675 54.147 54.840 -0.029 0.000 0.804 199 L CB 1.279 43.321 42.059 -0.027 0.000 1.197 199 L HN 0.821 nan 8.230 nan 0.000 0.431 200 N N 2.029 120.476 118.700 -0.422 0.000 2.455 200 N HA 0.400 5.140 4.740 0.001 0.000 0.280 200 N C -1.109 174.222 175.510 -0.298 0.000 1.055 200 N CA -0.260 52.385 53.050 -0.675 0.000 0.961 200 N CB 1.393 39.108 38.487 -1.285 0.000 1.121 200 N HN 0.284 nan 8.380 nan 0.000 0.476 201 V N 5.368 125.166 119.914 -0.193 0.000 2.467 201 V HA 0.323 4.444 4.120 0.001 0.000 0.260 201 V C -2.290 173.766 176.094 -0.062 0.000 0.963 201 V CA -1.417 60.831 62.300 -0.087 0.000 0.856 201 V CB 0.961 32.804 31.823 0.034 0.000 1.087 201 V HN 0.720 nan 8.190 nan 0.000 0.467 202 P HA -0.110 nan 4.420 nan 0.000 0.257 202 P C 1.228 178.493 177.300 -0.060 0.000 1.162 202 P CA 0.305 63.361 63.100 -0.074 0.000 0.762 202 P CB 0.303 31.923 31.700 -0.132 0.000 0.753 203 W N 4.291 125.575 121.300 -0.026 0.000 2.364 203 W HA -0.207 4.454 4.660 0.001 0.000 0.281 203 W C 0.957 177.469 176.519 -0.011 0.000 1.219 203 W CA 1.744 59.080 57.345 -0.015 0.000 1.220 203 W CB -2.178 27.291 29.460 0.016 0.000 1.127 203 W HN 0.327 nan 8.180 nan 0.000 0.556 204 T N -1.035 112.970 114.554 -0.915 0.000 2.904 204 T HA -0.189 4.162 4.350 0.001 0.000 0.267 204 T C 1.606 176.078 174.700 -0.381 0.000 1.059 204 T CA 1.610 63.163 62.100 -0.912 0.000 1.137 204 T CB -0.670 67.659 68.868 -0.899 0.000 0.879 204 T HN 0.303 nan 8.240 nan 0.000 0.467 205 E N 0.647 120.683 120.200 -0.274 0.000 2.209 205 E HA -0.023 4.327 4.350 0.001 0.000 0.196 205 E C 1.709 178.221 176.600 -0.147 0.000 0.993 205 E CA 0.814 57.105 56.400 -0.182 0.000 0.819 205 E CB -0.291 29.313 29.700 -0.160 0.000 0.745 205 E HN 0.589 nan 8.360 nan 0.000 0.477 206 L N 0.034 121.182 121.223 -0.124 0.000 2.591 206 L HA 0.115 4.456 4.340 0.001 0.000 0.228 206 L C -0.074 176.782 176.870 -0.023 0.000 1.133 206 L CA -0.236 54.552 54.840 -0.085 0.000 0.880 206 L CB 0.692 42.713 42.059 -0.063 0.000 1.033 206 L HN -0.107 nan 8.230 nan 0.000 0.450 207 V N -0.084 119.813 119.914 -0.029 0.000 2.628 207 V HA 0.450 4.570 4.120 0.001 0.000 0.306 207 V C -0.413 175.660 176.094 -0.035 0.000 1.045 207 V CA -0.718 61.589 62.300 0.010 0.000 0.905 207 V CB 2.091 33.987 31.823 0.122 0.000 0.997 207 V HN 0.160 nan 8.190 nan 0.000 0.436 208 R N 3.652 124.133 120.500 -0.032 0.000 2.521 208 R HA 0.376 4.717 4.340 0.001 0.000 0.295 208 R C -0.145 176.136 176.300 -0.031 0.000 1.183 208 R CA -0.253 55.823 56.100 -0.041 0.000 0.957 208 R CB 0.620 30.888 30.300 -0.054 0.000 1.171 208 R HN 0.953 nan 8.270 nan 0.000 0.494 209 E N 2.911 123.109 120.200 -0.003 0.000 2.452 209 E HA -0.260 4.091 4.350 0.001 0.000 0.155 209 E C 0.424 177.043 176.600 0.031 0.000 1.746 209 E CA 0.867 57.279 56.400 0.019 0.000 0.636 209 E CB -1.709 27.996 29.700 0.007 0.000 1.069 209 E HN 1.124 nan 8.360 nan 0.000 0.335 210 G N 1.496 110.344 108.800 0.080 0.000 2.184 210 G HA2 -0.386 3.575 3.960 0.001 0.000 0.264 210 G HA3 -0.386 3.575 3.960 0.001 0.000 0.264 210 G C 0.090 175.026 174.900 0.059 0.000 0.975 210 G CA 1.132 46.301 45.100 0.115 0.000 0.642 210 G HN 1.118 nan 8.290 nan 0.000 0.536 211 E N -1.098 119.053 120.200 -0.082 0.000 2.445 211 E HA 0.705 5.056 4.350 0.001 0.000 0.279 211 E C -0.323 176.115 176.600 -0.270 0.000 1.018 211 E CA -1.414 54.748 56.400 -0.397 0.000 0.816 211 E CB 0.770 29.937 29.700 -0.888 0.000 1.356 211 E HN 0.167 nan 8.360 nan 0.000 0.462 212 L N 1.813 122.828 121.223 -0.346 0.000 2.426 212 L HA 0.248 4.589 4.340 0.001 0.000 0.271 212 L C 0.637 177.440 176.870 -0.110 0.000 1.169 212 L CA -0.281 54.513 54.840 -0.077 0.000 0.836 212 L CB 0.318 42.447 42.059 0.118 0.000 1.112 212 L HN 0.512 nan 8.230 nan 0.000 0.465 213 K N 0.795 121.163 120.400 -0.054 0.000 2.159 213 K HA 0.108 4.429 4.320 0.001 0.000 0.242 213 K C 0.427 177.009 176.600 -0.030 0.000 1.043 213 K CA -0.249 56.007 56.287 -0.051 0.000 0.856 213 K CB 0.235 32.708 32.500 -0.044 0.000 1.072 213 K HN 0.685 nan 8.250 nan 0.000 0.514 214 T N -1.683 112.857 114.554 -0.023 0.000 2.748 214 T HA -0.014 4.337 4.350 0.001 0.000 0.304 214 T C 1.311 176.022 174.700 0.018 0.000 1.041 214 T CA -0.489 61.609 62.100 -0.004 0.000 1.033 214 T CB 0.700 69.564 68.868 -0.007 0.000 0.995 214 T HN 0.482 nan 8.240 nan 0.000 0.536 215 T N 1.013 115.585 114.554 0.031 0.000 2.635 215 T HA -0.150 4.201 4.350 0.001 0.000 0.267 215 T C 1.587 176.314 174.700 0.047 0.000 1.040 215 T CA 1.743 63.872 62.100 0.048 0.000 1.156 215 T CB -0.650 68.242 68.868 0.040 0.000 0.863 215 T HN 0.675 nan 8.240 nan 0.000 0.430 216 D N 0.993 121.409 120.400 0.027 0.000 2.158 216 D HA -0.104 4.537 4.640 0.001 0.000 0.197 216 D C 2.211 178.527 176.300 0.027 0.000 0.995 216 D CA 1.095 55.109 54.000 0.024 0.000 0.846 216 D CB -0.226 40.577 40.800 0.006 0.000 0.941 216 D HN 0.589 nan 8.370 nan 0.000 0.456 217 E N -0.202 120.006 120.200 0.014 0.000 2.112 217 E HA -0.015 4.336 4.350 0.001 0.000 0.190 217 E C 2.351 178.947 176.600 -0.007 0.000 0.979 217 E CA 0.191 56.591 56.400 -0.000 0.000 0.814 217 E CB 0.041 29.730 29.700 -0.018 0.000 0.762 217 E HN 0.277 nan 8.360 nan 0.000 0.460 218 L N 1.095 122.324 121.223 0.009 0.000 2.093 218 L HA -0.150 4.191 4.340 0.001 0.000 0.208 218 L C 2.206 179.132 176.870 0.093 0.000 1.085 218 L CA 0.777 55.606 54.840 -0.018 0.000 0.755 218 L CB -0.191 41.908 42.059 0.066 0.000 0.904 218 L HN 0.074 nan 8.230 nan 0.000 0.435 219 D N 0.195 120.698 120.400 0.171 0.000 2.144 219 D HA -0.115 4.526 4.640 0.001 0.000 0.200 219 D C 2.083 178.542 176.300 0.266 0.000 0.978 219 D CA 1.271 55.441 54.000 0.284 0.000 0.833 219 D CB 0.265 41.174 40.800 0.181 0.000 0.961 219 D HN 0.249 nan 8.370 nan 0.000 0.470 220 A N 0.051 122.957 122.820 0.144 0.000 2.119 220 A HA -0.004 4.317 4.320 0.001 0.000 0.216 220 A C 2.052 179.729 177.584 0.155 0.000 1.152 220 A CA 0.303 52.428 52.037 0.147 0.000 0.708 220 A CB -0.171 18.868 19.000 0.065 0.000 0.805 220 A HN 0.165 nan 8.150 nan 0.000 0.460 221 I N -1.329 119.274 120.570 0.055 0.000 2.206 221 I HA -0.092 4.079 4.170 0.001 0.000 0.239 221 I C 2.176 178.299 176.117 0.010 0.000 1.078 221 I CA 1.211 62.477 61.300 -0.056 0.000 1.367 221 I CB -1.607 36.238 38.000 -0.258 0.000 1.078 221 I HN 0.380 nan 8.210 nan 0.000 0.413 222 F N 0.300 120.324 119.950 0.124 0.000 2.202 222 F HA -0.289 4.239 4.527 0.001 0.000 0.301 222 F C 2.501 178.328 175.800 0.045 0.000 1.082 222 F CA 1.134 59.187 58.000 0.088 0.000 1.313 222 F CB -0.452 38.658 39.000 0.183 0.000 1.024 222 F HN -0.016 nan 8.300 nan 0.000 0.495 223 F N 0.854 120.905 119.950 0.169 0.000 2.074 223 F HA 0.018 4.545 4.527 0.001 0.000 0.293 223 F C 2.411 178.232 175.800 0.034 0.000 1.116 223 F CA 1.579 59.620 58.000 0.068 0.000 1.212 223 F CB -1.041 38.004 39.000 0.074 0.000 0.998 223 F HN -0.153 nan 8.300 nan 0.000 0.471 224 G N 0.009 108.879 108.800 0.117 0.000 2.653 224 G HA2 -0.165 3.796 3.960 0.001 0.000 0.212 224 G HA3 -0.165 3.796 3.960 0.001 0.000 0.212 224 G C 1.448 176.293 174.900 -0.091 0.000 1.138 224 G CA 0.258 45.351 45.100 -0.012 0.000 0.782 224 G HN 0.192 nan 8.290 nan 0.000 0.535 225 R N -0.927 119.518 120.500 -0.091 0.000 2.437 225 R HA 0.229 4.570 4.340 0.001 0.000 0.257 225 R C 1.731 177.969 176.300 -0.105 0.000 0.927 225 R CA 0.516 56.572 56.100 -0.074 0.000 1.078 225 R CB 0.357 30.645 30.300 -0.019 0.000 1.161 225 R HN 0.368 nan 8.270 nan 0.000 0.529 226 G N 0.625 109.309 108.800 -0.194 0.000 2.213 226 G HA2 -0.277 3.684 3.960 0.001 0.000 0.236 226 G HA3 -0.277 3.684 3.960 0.001 0.000 0.236 226 G C 0.245 175.042 174.900 -0.172 0.000 0.991 226 G CA 0.165 45.148 45.100 -0.196 0.000 0.629 226 G HN 0.114 nan 8.290 nan 0.000 0.517 227 V N 1.661 121.498 119.914 -0.127 0.000 2.599 227 V HA 0.500 4.620 4.120 0.001 0.000 0.300 227 V C 0.714 176.594 176.094 -0.356 0.000 1.034 227 V CA 0.868 63.065 62.300 -0.171 0.000 1.115 227 V CB 1.391 33.171 31.823 -0.071 0.000 0.934 227 V HN 0.415 nan 8.190 nan 0.000 0.485 228 S N 2.613 118.079 115.700 -0.390 0.000 2.542 228 S HA 0.581 5.052 4.470 0.001 0.000 0.293 228 S C -0.386 173.933 174.600 -0.468 0.000 1.089 228 S CA -0.457 57.451 58.200 -0.485 0.000 0.961 228 S CB 1.403 64.472 63.200 -0.220 0.000 1.062 228 S HN 0.581 nan 8.310 nan 0.000 0.483 229 Y N 0.934 121.215 120.300 -0.031 0.000 2.468 229 Y HA 0.116 4.667 4.550 0.001 0.000 0.268 229 Y C 1.765 177.649 175.900 -0.027 0.000 1.177 229 Y CA -0.587 57.483 58.100 -0.050 0.000 1.265 229 Y CB -0.417 38.019 38.460 -0.040 0.000 1.103 229 Y HN 0.612 nan 8.280 nan 0.000 0.522 230 D N 0.797 121.228 120.400 0.052 0.000 2.106 230 D HA -0.070 4.570 4.640 0.001 0.000 0.203 230 D C 0.200 176.511 176.300 0.017 0.000 0.977 230 D CA 0.644 54.667 54.000 0.038 0.000 0.844 230 D CB -0.079 40.729 40.800 0.014 0.000 1.002 230 D HN 0.224 nan 8.370 nan 0.000 0.461 231 K N 1.538 121.933 120.400 -0.008 0.000 2.143 231 K HA 0.374 4.694 4.320 0.001 0.000 0.272 231 K C -2.477 174.115 176.600 -0.014 0.000 1.001 231 K CA -1.955 54.324 56.287 -0.014 0.000 0.915 231 K CB 1.489 33.973 32.500 -0.026 0.000 1.047 231 K HN -0.095 nan 8.250 nan 0.000 0.458 232 P HA -0.067 nan 4.420 nan 0.000 0.270 232 P C -0.588 176.698 177.300 -0.024 0.000 1.216 232 P CA 0.498 63.591 63.100 -0.010 0.000 0.788 232 P CB 0.444 32.137 31.700 -0.011 0.000 0.883 233 I N 1.026 121.582 120.570 -0.024 0.000 2.785 233 I HA 0.486 4.657 4.170 0.001 0.000 0.302 233 I C -0.150 175.953 176.117 -0.024 0.000 1.069 233 I CA -0.804 60.475 61.300 -0.035 0.000 1.045 233 I CB 1.820 39.787 38.000 -0.056 0.000 1.236 233 I HN 0.109 nan 8.210 nan 0.000 0.429 234 I N 4.715 125.273 120.570 -0.020 0.000 2.534 234 I HA 0.391 4.561 4.170 0.001 0.000 0.288 234 I C -0.934 175.195 176.117 0.020 0.000 1.077 234 I CA -0.854 60.445 61.300 -0.003 0.000 1.051 234 I CB 2.283 40.266 38.000 -0.028 0.000 1.234 234 I HN 0.103 nan 8.210 nan 0.000 0.425 235 V N 4.302 124.234 119.914 0.030 0.000 2.417 235 V HA 0.387 4.508 4.120 0.001 0.000 0.291 235 V C 0.316 176.451 176.094 0.068 0.000 1.024 235 V CA -0.360 61.958 62.300 0.030 0.000 0.861 235 V CB 1.579 33.390 31.823 -0.019 0.000 0.985 235 V HN 0.862 nan 8.190 nan 0.000 0.436 239 S N 0.866 116.608 115.700 0.071 0.000 2.603 239 S HA 0.449 4.919 4.470 0.001 0.000 0.229 239 S C 1.644 176.281 174.600 0.061 0.000 0.972 239 S CA 1.259 59.520 58.200 0.102 0.000 0.935 239 S CB -0.066 63.215 63.200 0.135 0.000 0.769 239 S HN 2.148 nan 8.310 nan 0.000 0.536 240 G N 0.737 109.547 108.800 0.017 0.000 2.481 240 G HA2 -0.284 3.677 3.960 0.001 0.000 0.230 240 G HA3 -0.284 3.677 3.960 0.001 0.000 0.230 240 G C 0.487 175.327 174.900 -0.101 0.000 1.210 240 G CA -0.194 44.907 45.100 0.000 0.000 0.936 240 G HN 0.798 nan 8.290 nan 0.000 0.583 241 V N 2.016 121.839 119.914 -0.153 0.000 2.867 241 V HA -0.040 4.081 4.120 0.001 0.000 0.260 241 V C 3.124 178.936 176.094 -0.470 0.000 1.099 241 V CA 3.852 65.962 62.300 -0.317 0.000 1.122 241 V CB -0.863 30.693 31.823 -0.444 0.000 0.708 241 V HN 1.578 nan 8.190 nan 0.000 0.490 242 T N -2.526 111.722 114.554 -0.510 0.000 2.995 242 T HA 0.012 4.363 4.350 0.001 0.000 0.269 242 T C 1.919 176.333 174.700 -0.477 0.000 1.091 242 T CA 1.023 62.676 62.100 -0.744 0.000 1.128 242 T CB -0.394 67.721 68.868 -1.254 0.000 0.891 242 T HN 0.522 nan 8.240 nan 0.000 0.492 243 A N 1.847 124.492 122.820 -0.292 0.000 2.032 243 A HA 0.186 4.507 4.320 0.001 0.000 0.221 243 A C 2.789 180.242 177.584 -0.219 0.000 1.165 243 A CA 1.812 53.739 52.037 -0.183 0.000 0.645 243 A CB -1.374 17.527 19.000 -0.165 0.000 0.807 243 A HN 0.782 nan 8.150 nan 0.000 0.453 244 A N -0.515 122.121 122.820 -0.306 0.000 1.940 244 A HA -0.058 4.263 4.320 0.001 0.000 0.219 244 A C 2.186 179.691 177.584 -0.131 0.000 1.176 244 A CA 1.777 53.651 52.037 -0.270 0.000 0.631 244 A CB -0.977 17.891 19.000 -0.219 0.000 0.814 244 A HN 0.440 nan 8.150 nan 0.000 0.446 245 V N -0.258 119.573 119.914 -0.138 0.000 2.317 245 V HA -0.292 3.828 4.120 0.001 0.000 0.251 245 V C 2.532 178.651 176.094 0.041 0.000 1.065 245 V CA 2.263 64.544 62.300 -0.031 0.000 1.049 245 V CB -0.742 31.113 31.823 0.053 0.000 0.651 245 V HN 0.425 nan 8.190 nan 0.000 0.450 246 V N -0.848 119.106 119.914 0.066 0.000 2.667 246 V HA -0.181 3.940 4.120 0.001 0.000 0.252 246 V C 2.127 178.303 176.094 0.136 0.000 1.065 246 V CA 1.661 64.052 62.300 0.152 0.000 1.083 246 V CB -0.378 31.544 31.823 0.165 0.000 0.692 246 V HN 0.488 nan 8.190 nan 0.000 0.468 247 L N -0.646 120.590 121.223 0.023 0.000 2.072 247 L HA -0.100 4.241 4.340 0.001 0.000 0.205 247 L C 2.354 179.231 176.870 0.013 0.000 1.079 247 L CA 1.276 56.122 54.840 0.010 0.000 0.752 247 L CB -0.130 41.892 42.059 -0.063 0.000 0.906 247 L HN 0.322 nan 8.230 nan 0.000 0.436 248 L N 0.179 121.360 121.223 -0.070 0.000 2.012 248 L HA -0.200 4.141 4.340 0.001 0.000 0.210 248 L C 2.578 179.330 176.870 -0.197 0.000 1.073 248 L CA 2.183 56.794 54.840 -0.381 0.000 0.748 248 L CB -0.824 40.902 42.059 -0.555 0.000 0.891 248 L HN 0.254 nan 8.230 nan 0.000 0.431 249 A N -0.719 122.112 122.820 0.019 0.000 1.883 249 A HA -0.171 4.150 4.320 0.001 0.000 0.217 249 A C 2.132 179.858 177.584 0.237 0.000 1.186 249 A CA 1.867 54.005 52.037 0.168 0.000 0.624 249 A CB -0.883 18.263 19.000 0.243 0.000 0.822 249 A HN 0.430 nan 8.150 nan 0.000 0.444 250 L N -0.609 120.748 121.223 0.223 0.000 2.131 250 L HA -0.137 4.203 4.340 0.001 0.000 0.210 250 L C 2.963 179.870 176.870 0.061 0.000 1.092 250 L CA 1.909 56.797 54.840 0.080 0.000 0.759 250 L CB -1.707 40.335 42.059 -0.027 0.000 0.903 250 L HN 0.463 nan 8.230 nan 0.000 0.435 251 A N -1.215 121.631 122.820 0.043 0.000 1.933 251 A HA -0.180 4.141 4.320 0.001 0.000 0.218 251 A C 2.380 180.149 177.584 0.308 0.000 1.175 251 A CA 2.132 54.219 52.037 0.083 0.000 0.628 251 A CB -0.699 18.187 19.000 -0.189 0.000 0.814 251 A HN 0.400 nan 8.150 nan 0.000 0.444 252 T N -0.117 114.586 114.554 0.250 0.000 2.857 252 T HA -0.031 4.319 4.350 0.001 0.000 0.266 252 T C 1.437 176.264 174.700 0.212 0.000 1.048 252 T CA 1.067 63.397 62.100 0.382 0.000 1.139 252 T CB -0.216 68.828 68.868 0.293 0.000 0.874 252 T HN 0.187 nan 8.240 nan 0.000 0.455 253 L N 1.367 122.667 121.223 0.128 0.000 2.622 253 L HA 0.082 4.423 4.340 0.001 0.000 0.233 253 L C 0.746 177.591 176.870 -0.042 0.000 1.156 253 L CA 1.040 55.888 54.840 0.013 0.000 0.866 253 L CB -0.794 41.230 42.059 -0.057 0.000 0.980 253 L HN 0.236 nan 8.230 nan 0.000 0.448 254 D N -1.963 118.464 120.400 0.045 0.000 3.028 254 D HA -0.162 4.478 4.640 0.001 0.000 0.207 254 D C 0.350 176.646 176.300 -0.008 0.000 1.100 254 D CA 0.501 54.523 54.000 0.038 0.000 0.995 254 D CB -1.191 39.612 40.800 0.006 0.000 1.108 254 D HN 0.087 nan 8.370 nan 0.000 0.421 255 V N 2.842 122.721 119.914 -0.059 0.000 2.493 255 V HA 0.113 4.234 4.120 0.001 0.000 0.292 255 V C -1.040 175.057 176.094 0.005 0.000 1.016 255 V CA -0.194 62.071 62.300 -0.059 0.000 1.097 255 V CB 0.681 32.450 31.823 -0.090 0.000 0.947 255 V HN 0.053 nan 8.190 nan 0.000 0.479 256 P HA 0.275 nan 4.420 nan 0.000 0.278 256 P C -0.314 176.997 177.300 0.019 0.000 1.258 256 P CA -0.522 62.592 63.100 0.024 0.000 0.811 256 P CB 0.397 32.109 31.700 0.020 0.000 1.063 257 N N -1.836 116.874 118.700 0.016 0.000 2.688 257 N HA -0.124 4.616 4.740 0.001 0.000 0.258 257 N C -1.284 174.231 175.510 0.008 0.000 1.016 257 N CA 0.491 53.547 53.050 0.010 0.000 0.747 257 N CB -2.511 35.980 38.487 0.007 0.000 0.895 257 N HN 0.116 nan 8.380 nan 0.000 0.543 258 V N -0.187 119.734 119.914 0.011 0.000 2.409 258 V HA 0.495 4.616 4.120 0.001 0.000 0.291 258 V C 0.310 176.411 176.094 0.011 0.000 1.020 258 V CA -0.650 61.653 62.300 0.004 0.000 0.848 258 V CB 1.698 33.520 31.823 -0.001 0.000 0.990 258 V HN 0.423 nan 8.190 nan 0.000 0.430 259 K N 4.781 125.188 120.400 0.011 0.000 2.395 259 K HA 0.719 5.040 4.320 0.001 0.000 0.247 259 K C -1.269 175.334 176.600 0.005 0.000 0.973 259 K CA -0.886 55.417 56.287 0.027 0.000 0.828 259 K CB 2.670 35.204 32.500 0.057 0.000 1.272 259 K HN 0.380 nan 8.250 nan 0.000 0.439 260 L N 1.826 123.027 121.223 -0.036 0.000 2.375 260 L HA 0.378 4.719 4.340 0.001 0.000 0.271 260 L C -0.883 176.089 176.870 0.170 0.000 1.107 260 L CA -0.761 54.011 54.840 -0.113 0.000 0.806 260 L CB 0.486 42.188 42.059 -0.595 0.000 1.146 260 L HN 0.582 nan 8.230 nan 0.000 0.447 261 Y N 1.748 122.090 120.300 0.069 0.000 2.425 261 Y HA 0.350 4.900 4.550 0.002 0.000 0.344 261 Y C -1.100 174.875 175.900 0.125 0.000 0.969 261 Y CA -1.516 56.653 58.100 0.113 0.000 1.052 261 Y CB 1.727 40.214 38.460 0.045 0.000 1.215 261 Y HN 0.476 nan 8.280 nan 0.000 0.451 262 D N 3.608 123.625 120.400 -0.638 0.000 2.460 262 D HA 0.301 4.942 4.640 0.001 0.000 0.232 262 D C 0.354 176.054 176.300 -1.000 0.000 1.079 262 D CA -0.306 53.223 54.000 -0.784 0.000 0.864 262 D CB 0.819 41.076 40.800 -0.905 0.000 1.048 262 D HN 0.875 nan 8.370 nan 0.000 0.523 263 G N 2.636 110.847 108.800 -0.981 0.000 3.180 263 G HA2 0.440 4.401 3.960 0.001 0.000 0.246 263 G HA3 0.440 4.401 3.960 0.001 0.000 0.246 263 G C 0.191 174.982 174.900 -0.182 0.000 0.939 263 G CA 0.245 45.031 45.100 -0.523 0.000 1.920 263 G HN 0.560 nan 8.290 nan 0.000 0.612 264 A N 0.243 122.966 122.820 -0.162 0.000 2.569 264 A HA 0.707 5.027 4.320 0.001 0.000 0.290 264 A C -0.488 177.149 177.584 0.089 0.000 1.136 264 A CA -1.003 51.023 52.037 -0.019 0.000 0.710 264 A CB 0.945 19.906 19.000 -0.065 0.000 1.303 264 A HN 0.414 nan 8.150 nan 0.000 0.413 265 W N 0.696 121.965 121.300 -0.052 0.000 2.112 265 W HA 0.355 5.016 4.660 0.001 0.000 0.349 265 W C 0.556 177.050 176.519 -0.042 0.000 1.289 265 W CA 0.821 58.148 57.345 -0.031 0.000 1.256 265 W CB 1.052 30.500 29.460 -0.021 0.000 1.148 265 W HN 1.003 nan 8.180 nan 0.000 0.590 266 S N 0.471 115.396 115.700 -1.290 0.000 5.084 266 S HA 0.141 4.612 4.470 0.001 0.000 0.156 266 S C -0.205 173.629 174.600 -1.277 0.000 1.073 266 S CA 0.152 57.761 58.200 -0.984 0.000 1.336 266 S CB 1.166 64.038 63.200 -0.547 0.000 1.919 266 S HN 0.703 nan 8.310 nan 0.000 0.624 267 E N -0.225 119.192 120.200 -1.305 0.000 2.402 267 E HA 0.465 4.816 4.350 0.001 0.000 0.270 267 E C -1.174 175.165 176.600 -0.435 0.000 1.131 267 E CA -0.235 55.704 56.400 -0.768 0.000 0.884 267 E CB 0.259 29.747 29.700 -0.353 0.000 1.564 267 E HN 1.477 nan 8.360 nan 0.000 0.456 268 W N 0.000 121.265 121.300 -0.059 0.000 2.388 268 W HA 0.000 4.661 4.660 0.001 0.000 0.303 268 W CA 0.000 nan 57.345 nan 0.000 1.226 268 W CB 0.000 nan 29.460 nan 0.000 1.126 268 W HN 0.000 nan 8.180 nan 0.000 0.535