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 1bwv_1_A DATA FIRST_RESID 7 DATA SEQUENCE RIKNSRYESG VIPYAMGYWN PDYQVKDTDV LALFRVTPQP GVDPIEAAAA DATA SEQUENCE VAGESSTATW TVVWTDLLTA ADLYRAKAYK VDQVPNNPEQ YFAYIAYELD DATA SEQUENCE LFEEGSIANL TASIIGNVFG FKAVKALRLE DMRLPLAYLK TFQGPATGVI DATA SEQUENCE LERERLDKFG RPLLGCTTKP KLGLSGKNYG RVVYEALKGG LDFVXDDENI DATA SEQUENCE NSQPFMRWRE RYLFTMEAVN KASAATGEVK GHYLNVTAAT MEEMYARANF DATA SEQUENCE AKELGSVIIM IDXLVIGYTA IQTMAKWARD NDMILHLHRA GNSTYSRQKN DATA SEQUENCE HGMNFRVICK WMRMAGVDHI HAGTVVGKLE GDPIITRGFY KTLLLPKLER DATA SEQUENCE NLQEGLFFDM EWASLRKVMP VASGGIHAGQ MHQLIHYLGE DVVLQFGGGT DATA SEQUENCE IGHPDGIQAG ATANRVALEA MILARNENRD YLTEGPEILR EAAKTCGALR DATA SEQUENCE TALDLWKDIT FNYTSTDTSD FV 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.226 176.300 -0.124 0.000 0.893 7 R CA 0.000 56.040 56.100 -0.100 0.000 0.921 7 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 8 I N 2.131 122.644 120.570 -0.095 0.000 2.892 8 I HA 0.064 4.231 4.170 -0.005 0.000 0.287 8 I C 0.610 176.681 176.117 -0.078 0.000 1.205 8 I CA 0.136 61.381 61.300 -0.091 0.000 1.409 8 I CB 0.420 38.388 38.000 -0.053 0.000 1.367 8 I HN 0.411 nan 8.210 nan 0.000 0.597 9 K N 3.805 124.165 120.400 -0.067 0.000 2.107 9 K HA 0.256 4.573 4.320 -0.005 0.000 0.251 9 K C -0.345 176.256 176.600 0.002 0.000 1.012 9 K CA -0.143 56.129 56.287 -0.025 0.000 0.920 9 K CB 0.466 32.978 32.500 0.020 0.000 1.033 9 K HN 0.446 nan 8.250 nan 0.000 0.478 10 N N 1.283 119.993 118.700 0.017 0.000 2.701 10 N HA 0.225 4.962 4.740 -0.005 0.000 0.258 10 N C -1.906 173.620 175.510 0.027 0.000 1.262 10 N CA 0.070 53.128 53.050 0.014 0.000 0.780 10 N CB 0.445 38.933 38.487 0.002 0.000 1.380 10 N HN 0.736 nan 8.380 nan 0.000 0.548 11 S N 1.270 116.988 115.700 0.030 0.000 2.862 11 S HA 0.128 4.595 4.470 -0.005 0.000 0.287 11 S C 0.651 175.237 174.600 -0.024 0.000 1.239 11 S CA -0.583 57.632 58.200 0.025 0.000 1.307 11 S CB 1.131 64.380 63.200 0.082 0.000 1.317 11 S HN 0.297 nan 8.310 nan 0.000 0.423 12 R N 0.615 121.059 120.500 -0.094 0.000 2.193 12 R HA 0.088 4.425 4.340 -0.005 0.000 0.229 12 R C 0.646 176.668 176.300 -0.464 0.000 1.110 12 R CA 1.821 57.739 56.100 -0.304 0.000 0.988 12 R CB -1.004 29.043 30.300 -0.422 0.000 0.871 12 R HN 0.697 nan 8.270 nan 0.000 0.458 13 Y N 1.055 121.365 120.300 0.017 0.000 2.571 13 Y HA 0.224 4.771 4.550 -0.005 0.000 0.275 13 Y C -0.266 175.660 175.900 0.044 0.000 1.179 13 Y CA -0.586 57.539 58.100 0.041 0.000 1.242 13 Y CB -0.171 38.335 38.460 0.076 0.000 1.126 13 Y HN 0.243 nan 8.280 nan 0.000 0.524 14 E N -0.574 119.675 120.200 0.081 0.000 2.343 14 E HA 0.312 4.659 4.350 -0.005 0.000 0.269 14 E C -0.260 176.358 176.600 0.031 0.000 1.047 14 E CA -0.569 55.865 56.400 0.057 0.000 0.874 14 E CB 0.954 30.666 29.700 0.020 0.000 1.033 14 E HN -0.044 nan 8.360 nan 0.000 0.409 15 S N 1.381 117.102 115.700 0.035 0.000 2.558 15 S HA 0.456 4.923 4.470 -0.005 0.000 0.293 15 S C 0.266 174.849 174.600 -0.029 0.000 1.292 15 S CA 0.422 58.625 58.200 0.006 0.000 1.063 15 S CB 0.446 63.656 63.200 0.017 0.000 0.831 15 S HN 0.838 nan 8.310 nan 0.000 0.499 16 G N 0.971 109.729 108.800 -0.070 0.000 2.352 16 G HA2 0.272 4.229 3.960 -0.005 0.000 0.302 16 G HA3 0.272 4.229 3.960 -0.005 0.000 0.302 16 G C -1.693 173.138 174.900 -0.114 0.000 1.370 16 G CA -0.944 44.113 45.100 -0.071 0.000 0.918 16 G HN 0.666 nan 8.290 nan 0.000 0.610 17 V N 1.199 121.066 119.914 -0.077 0.000 2.370 17 V HA 0.675 4.792 4.120 -0.005 0.000 0.279 17 V C 0.636 176.692 176.094 -0.064 0.000 1.029 17 V CA -0.362 61.892 62.300 -0.077 0.000 0.870 17 V CB 0.756 32.596 31.823 0.028 0.000 0.984 17 V HN 0.874 nan 8.190 nan 0.000 0.451 18 I N 3.568 124.077 120.570 -0.101 0.000 2.785 18 I HA 0.742 4.909 4.170 -0.005 0.000 0.302 18 I C -2.532 173.522 176.117 -0.106 0.000 1.069 18 I CA -2.636 58.616 61.300 -0.080 0.000 1.045 18 I CB 2.387 40.337 38.000 -0.083 0.000 1.236 18 I HN 0.359 nan 8.210 nan 0.000 0.429 19 P HA 0.051 nan 4.420 nan 0.000 0.269 19 P C -0.111 177.186 177.300 -0.005 0.000 1.209 19 P CA 0.199 63.286 63.100 -0.022 0.000 0.776 19 P CB 0.488 32.212 31.700 0.040 0.000 0.876 20 Y N 1.445 121.804 120.300 0.099 0.000 2.241 20 Y HA -0.172 4.375 4.550 -0.005 0.000 0.286 20 Y C 2.519 178.549 175.900 0.216 0.000 1.166 20 Y CA 1.728 59.925 58.100 0.162 0.000 1.203 20 Y CB -1.231 37.264 38.460 0.059 0.000 0.977 20 Y HN 0.409 nan 8.280 nan 0.000 0.529 21 A N 0.171 123.154 122.820 0.272 0.000 2.176 21 A HA -0.058 4.259 4.320 -0.005 0.000 0.214 21 A C 1.578 179.278 177.584 0.194 0.000 1.327 21 A CA 0.555 52.737 52.037 0.241 0.000 1.015 21 A CB -1.443 17.628 19.000 0.117 0.000 0.818 21 A HN 0.613 nan 8.150 nan 0.000 0.500 22 M N -2.734 116.886 119.600 0.034 0.000 2.715 22 M HA -0.389 4.088 4.480 -0.005 0.000 0.127 22 M C 1.362 177.527 176.300 -0.225 0.000 0.716 22 M CA 1.637 56.917 55.300 -0.034 0.000 0.447 22 M CB -1.439 31.254 32.600 0.155 0.000 1.682 22 M HN 1.324 nan 8.290 nan 0.000 0.343 23 G N -2.193 106.494 108.800 -0.189 0.000 2.168 23 G HA2 -0.245 3.712 3.960 -0.005 0.000 0.197 23 G HA3 -0.245 3.712 3.960 -0.005 0.000 0.197 23 G C 0.057 174.721 174.900 -0.394 0.000 0.997 23 G CA 0.118 45.035 45.100 -0.306 0.000 0.658 23 G HN 0.515 nan 8.290 nan 0.000 0.513 24 Y N -0.566 119.785 120.300 0.086 0.000 2.466 24 Y HA 0.359 4.906 4.550 -0.005 0.000 0.272 24 Y C 1.321 177.317 175.900 0.160 0.000 1.169 24 Y CA -0.262 57.883 58.100 0.076 0.000 1.285 24 Y CB 0.380 38.892 38.460 0.086 0.000 1.078 24 Y HN 0.451 nan 8.280 nan 0.000 0.523 25 W N 2.071 123.414 121.300 0.072 0.000 2.471 25 W HA 0.414 5.070 4.660 -0.005 0.000 0.318 25 W C -1.149 175.391 176.519 0.036 0.000 1.034 25 W CA -0.824 56.554 57.345 0.056 0.000 1.224 25 W CB 1.299 30.791 29.460 0.053 0.000 1.335 25 W HN -0.139 nan 8.180 nan 0.000 0.452 26 N N 8.351 126.699 118.700 -0.586 0.000 2.701 26 N HA 0.163 4.900 4.740 -0.005 0.000 0.258 26 N C -1.889 173.244 175.510 -0.630 0.000 1.262 26 N CA -1.582 51.137 53.050 -0.551 0.000 0.780 26 N CB 1.750 40.110 38.487 -0.211 0.000 1.380 26 N HN 0.172 nan 8.380 nan 0.000 0.548 27 P HA 0.032 nan 4.420 nan 0.000 0.230 27 P C -0.194 176.998 177.300 -0.179 0.000 1.158 27 P CA 0.878 63.652 63.100 -0.544 0.000 0.769 27 P CB 0.565 31.990 31.700 -0.459 0.000 0.807 28 D N -1.866 118.446 120.400 -0.148 0.000 2.369 28 D HA 0.006 4.644 4.640 -0.005 0.000 0.211 28 D C 0.387 176.662 176.300 -0.042 0.000 1.077 28 D CA -0.344 53.612 54.000 -0.073 0.000 0.842 28 D CB -0.402 40.355 40.800 -0.072 0.000 0.947 28 D HN 0.189 nan 8.370 nan 0.000 0.509 29 Y N 2.654 122.867 120.300 -0.145 0.000 2.620 29 Y HA 0.005 4.552 4.550 -0.005 0.000 0.330 29 Y C 0.297 176.079 175.900 -0.196 0.000 1.186 29 Y CA 0.084 58.093 58.100 -0.152 0.000 1.467 29 Y CB 0.440 38.816 38.460 -0.141 0.000 1.262 29 Y HN -0.211 nan 8.280 nan 0.000 0.550 30 Q N 5.524 124.836 119.800 -0.813 0.000 2.303 30 Q HA 0.266 4.603 4.340 -0.005 0.000 0.257 30 Q C -0.709 174.701 176.000 -0.983 0.000 0.941 30 Q CA -0.633 54.770 55.803 -0.667 0.000 0.931 30 Q CB 1.565 30.046 28.738 -0.429 0.000 1.215 30 Q HN 0.562 nan 8.270 nan 0.000 0.437 31 V N 4.133 123.667 119.914 -0.634 0.000 2.450 31 V HA -0.037 4.080 4.120 -0.005 0.000 0.281 31 V C 0.633 176.565 176.094 -0.269 0.000 1.019 31 V CA 0.274 62.324 62.300 -0.418 0.000 1.062 31 V CB -0.075 31.570 31.823 -0.297 0.000 0.979 31 V HN 0.521 nan 8.190 nan 0.000 0.477 32 K N 4.060 124.348 120.400 -0.187 0.000 2.270 32 K HA 0.186 4.503 4.320 -0.005 0.000 0.276 32 K C 0.730 177.305 176.600 -0.040 0.000 1.023 32 K CA -0.562 55.667 56.287 -0.097 0.000 0.955 32 K CB 0.761 33.242 32.500 -0.032 0.000 0.975 32 K HN 0.540 nan 8.250 nan 0.000 0.471 33 D N 1.174 121.553 120.400 -0.034 0.000 2.311 33 D HA -0.115 4.523 4.640 -0.005 0.000 0.212 33 D C 1.231 177.534 176.300 0.004 0.000 0.972 33 D CA 1.485 55.474 54.000 -0.017 0.000 0.887 33 D CB 0.109 40.901 40.800 -0.015 0.000 0.915 33 D HN 0.655 nan 8.370 nan 0.000 0.497 34 T N -1.817 112.751 114.554 0.023 0.000 3.107 34 T HA 0.020 4.367 4.350 -0.005 0.000 0.249 34 T C 0.492 175.230 174.700 0.064 0.000 1.096 34 T CA -0.382 61.747 62.100 0.048 0.000 1.012 34 T CB 0.379 69.283 68.868 0.059 0.000 0.977 34 T HN -0.172 nan 8.240 nan 0.000 0.527 35 D N 1.656 122.095 120.400 0.064 0.000 2.304 35 D HA 0.359 4.997 4.640 -0.005 0.000 0.247 35 D C -0.264 176.067 176.300 0.052 0.000 1.089 35 D CA -0.436 53.628 54.000 0.107 0.000 0.910 35 D CB 1.844 42.736 40.800 0.152 0.000 1.199 35 D HN 0.021 nan 8.370 nan 0.000 0.426 36 V N 2.899 122.868 119.914 0.091 0.000 2.432 36 V HA 0.251 4.368 4.120 -0.005 0.000 0.275 36 V C 0.340 176.509 176.094 0.125 0.000 1.043 36 V CA -0.479 61.803 62.300 -0.030 0.000 0.925 36 V CB 0.732 32.412 31.823 -0.239 0.000 0.985 36 V HN 0.254 nan 8.190 nan 0.000 0.466 37 L N 4.576 125.759 121.223 -0.067 0.000 2.334 37 L HA 0.912 5.249 4.340 -0.005 0.000 0.276 37 L C 0.048 176.863 176.870 -0.092 0.000 1.014 37 L CA -0.539 54.284 54.840 -0.028 0.000 0.815 37 L CB 1.857 43.717 42.059 -0.333 0.000 1.268 37 L HN 0.691 nan 8.230 nan 0.000 0.428 38 A N 2.993 125.936 122.820 0.206 0.000 2.414 38 A HA 0.786 5.103 4.320 -0.005 0.000 0.306 38 A C -1.483 176.174 177.584 0.121 0.000 1.054 38 A CA -0.470 51.629 52.037 0.103 0.000 0.724 38 A CB 1.861 20.918 19.000 0.095 0.000 1.267 38 A HN 0.605 nan 8.150 nan 0.000 0.418 39 L N 1.918 123.091 121.223 -0.084 0.000 2.305 39 L HA 0.811 5.148 4.340 -0.005 0.000 0.284 39 L C -1.661 174.948 176.870 -0.435 0.000 1.013 39 L CA -0.177 54.455 54.840 -0.346 0.000 0.819 39 L CB 0.657 42.273 42.059 -0.739 0.000 1.227 39 L HN 0.588 nan 8.230 nan 0.000 0.417 40 F N 3.752 123.617 119.950 -0.141 0.000 2.492 40 F HA 0.564 5.087 4.527 -0.005 0.000 0.327 40 F C 0.206 176.002 175.800 -0.006 0.000 1.079 40 F CA -0.611 57.348 58.000 -0.068 0.000 0.967 40 F CB 1.553 40.504 39.000 -0.081 0.000 1.169 40 F HN 0.358 nan 8.300 nan 0.000 0.472 41 R N 2.877 123.520 120.500 0.238 0.000 2.215 41 R HA 0.599 4.936 4.340 -0.005 0.000 0.337 41 R C -1.832 174.535 176.300 0.112 0.000 1.010 41 R CA -0.317 55.890 56.100 0.179 0.000 0.871 41 R CB 0.706 31.115 30.300 0.182 0.000 1.134 41 R HN 0.554 nan 8.270 nan 0.000 0.477 42 V N 3.930 123.894 119.914 0.082 0.000 2.394 42 V HA 0.291 4.408 4.120 -0.005 0.000 0.282 42 V C 0.037 176.180 176.094 0.081 0.000 1.031 42 V CA -0.530 61.799 62.300 0.049 0.000 0.881 42 V CB 1.804 33.635 31.823 0.012 0.000 0.982 42 V HN 0.718 nan 8.190 nan 0.000 0.451 43 T N 7.671 122.264 114.554 0.064 0.000 2.874 43 T HA 0.350 4.697 4.350 -0.005 0.000 0.321 43 T C -2.448 172.288 174.700 0.059 0.000 1.075 43 T CA -1.038 61.105 62.100 0.072 0.000 0.966 43 T CB 1.287 70.185 68.868 0.051 0.000 1.001 43 T HN 0.509 nan 8.240 nan 0.000 0.476 44 P HA 0.106 nan 4.420 nan 0.000 0.272 44 P C -0.243 177.072 177.300 0.025 0.000 1.230 44 P CA -0.582 62.530 63.100 0.020 0.000 0.788 44 P CB 0.795 32.482 31.700 -0.022 0.000 0.949 45 Q N 1.356 121.164 119.800 0.014 0.000 2.421 45 Q HA 0.162 4.499 4.340 -0.005 0.000 0.255 45 Q C -1.750 174.254 176.000 0.008 0.000 1.013 45 Q CA -1.363 54.446 55.803 0.009 0.000 0.895 45 Q CB -0.580 28.159 28.738 0.002 0.000 1.271 45 Q HN 0.394 nan 8.270 nan 0.000 0.460 46 P HA -0.113 nan 4.420 nan 0.000 0.258 46 P C 0.555 177.854 177.300 -0.000 0.000 1.172 46 P CA 1.214 64.318 63.100 0.006 0.000 0.762 46 P CB 0.244 31.946 31.700 0.003 0.000 0.764 47 G N 1.898 110.697 108.800 -0.003 0.000 2.254 47 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.225 47 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.225 47 G C -0.050 174.841 174.900 -0.015 0.000 1.003 47 G CA -0.123 44.973 45.100 -0.007 0.000 0.622 47 G HN 0.546 nan 8.290 nan 0.000 0.507 48 V N 2.260 122.164 119.914 -0.018 0.000 2.488 48 V HA 0.450 4.567 4.120 -0.005 0.000 0.277 48 V C 0.531 176.581 176.094 -0.073 0.000 1.046 48 V CA -0.166 62.116 62.300 -0.030 0.000 0.986 48 V CB 1.497 33.310 31.823 -0.016 0.000 0.989 48 V HN 0.425 nan 8.190 nan 0.000 0.475 49 D N 8.034 128.377 120.400 -0.094 0.000 2.425 49 D HA 0.102 4.740 4.640 -0.005 0.000 0.247 49 D C -0.952 175.195 176.300 -0.255 0.000 1.147 49 D CA -1.468 52.436 54.000 -0.161 0.000 0.879 49 D CB 1.440 42.152 40.800 -0.147 0.000 1.179 49 D HN 0.250 nan 8.370 nan 0.000 0.456 50 P HA -0.201 nan 4.420 nan 0.000 0.216 50 P C 1.751 178.755 177.300 -0.493 0.000 1.154 50 P CA 1.166 63.908 63.100 -0.597 0.000 0.865 50 P CB 0.209 31.162 31.700 -1.244 0.000 0.789 51 I N -0.258 119.996 120.570 -0.528 0.000 2.286 51 I HA -0.226 3.941 4.170 -0.005 0.000 0.248 51 I C 2.684 178.527 176.117 -0.457 0.000 1.115 51 I CA 1.544 62.426 61.300 -0.696 0.000 1.392 51 I CB -0.510 36.951 38.000 -0.898 0.000 1.065 51 I HN -0.013 nan 8.210 nan 0.000 0.418 52 E N 1.419 121.447 120.200 -0.287 0.000 2.106 52 E HA -0.162 4.185 4.350 -0.005 0.000 0.192 52 E C 2.065 178.593 176.600 -0.120 0.000 0.984 52 E CA 1.554 57.878 56.400 -0.126 0.000 0.806 52 E CB -0.121 29.547 29.700 -0.053 0.000 0.750 52 E HN 0.399 nan 8.360 nan 0.000 0.458 53 A N 0.831 123.548 122.820 -0.171 0.000 1.898 53 A HA 0.009 4.327 4.320 -0.005 0.000 0.216 53 A C 2.450 179.889 177.584 -0.241 0.000 1.181 53 A CA 1.972 53.901 52.037 -0.179 0.000 0.620 53 A CB -1.013 17.892 19.000 -0.159 0.000 0.819 53 A HN 0.384 nan 8.150 nan 0.000 0.442 54 A N -0.103 122.581 122.820 -0.227 0.000 1.902 54 A HA 0.170 4.487 4.320 -0.005 0.000 0.217 54 A C 2.498 179.993 177.584 -0.148 0.000 1.181 54 A CA 2.052 53.981 52.037 -0.179 0.000 0.623 54 A CB -1.006 17.924 19.000 -0.117 0.000 0.818 54 A HN 1.053 nan 8.150 nan 0.000 0.443 55 A N -0.170 122.595 122.820 -0.090 0.000 1.933 55 A HA 0.166 4.483 4.320 -0.005 0.000 0.218 55 A C 2.477 179.934 177.584 -0.211 0.000 1.175 55 A CA 2.027 54.079 52.037 0.025 0.000 0.628 55 A CB -0.933 18.167 19.000 0.165 0.000 0.814 55 A HN 1.030 nan 8.150 nan 0.000 0.444 56 A N -0.551 122.011 122.820 -0.432 0.000 1.902 56 A HA 0.015 4.332 4.320 -0.005 0.000 0.217 56 A C 2.234 179.216 177.584 -1.004 0.000 1.181 56 A CA 1.756 53.158 52.037 -1.059 0.000 0.623 56 A CB -0.899 17.579 19.000 -0.870 0.000 0.818 56 A HN 0.367 nan 8.150 nan 0.000 0.443 57 V N -0.098 119.393 119.914 -0.704 0.000 2.261 57 V HA -0.252 3.865 4.120 -0.005 0.000 0.246 57 V C 3.084 178.873 176.094 -0.507 0.000 1.047 57 V CA 1.999 63.890 62.300 -0.682 0.000 1.015 57 V CB -1.305 30.082 31.823 -0.727 0.000 0.642 57 V HN 0.613 nan 8.190 nan 0.000 0.446 58 A N 0.449 123.052 122.820 -0.361 0.000 1.908 58 A HA -0.130 4.187 4.320 -0.005 0.000 0.218 58 A C 2.399 179.778 177.584 -0.343 0.000 1.181 58 A CA 2.142 54.041 52.037 -0.231 0.000 0.627 58 A CB -1.267 17.682 19.000 -0.085 0.000 0.818 58 A HN 0.543 nan 8.150 nan 0.000 0.445 59 G N -0.781 107.606 108.800 -0.688 0.000 2.414 59 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.215 59 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.215 59 G C 1.353 175.898 174.900 -0.591 0.000 1.188 59 G CA 0.853 45.214 45.100 -1.232 0.000 0.783 59 G HN 0.481 nan 8.290 nan 0.000 0.537 60 E N 0.958 120.841 120.200 -0.527 0.000 2.427 60 E HA -0.042 4.305 4.350 -0.005 0.000 0.196 60 E C 2.566 179.066 176.600 -0.167 0.000 1.028 60 E CA 0.900 57.109 56.400 -0.319 0.000 0.864 60 E CB 0.071 29.474 29.700 -0.495 0.000 0.813 60 E HN 0.574 nan 8.360 nan 0.000 0.514 61 S N -0.666 114.966 115.700 -0.114 0.000 2.575 61 S HA 0.070 4.537 4.470 -0.005 0.000 0.215 61 S C 1.661 176.363 174.600 0.170 0.000 0.966 61 S CA 0.443 58.691 58.200 0.079 0.000 0.911 61 S CB 0.245 63.579 63.200 0.223 0.000 0.780 61 S HN 0.175 nan 8.310 nan 0.000 0.514 62 S N 1.574 117.325 115.700 0.084 0.000 3.597 62 S HA 0.150 4.617 4.470 -0.005 0.000 0.206 62 S C 1.422 176.059 174.600 0.062 0.000 0.948 62 S CA 0.607 58.876 58.200 0.115 0.000 0.863 62 S CB -0.200 63.112 63.200 0.186 0.000 1.015 62 S HN 0.517 nan 8.310 nan 0.000 0.616 63 T N -0.665 113.943 114.554 0.090 0.000 3.028 63 T HA 0.646 4.993 4.350 -0.005 0.000 0.262 63 T C 0.539 175.317 174.700 0.130 0.000 0.916 63 T CA 0.342 62.518 62.100 0.126 0.000 0.873 63 T CB 0.032 69.036 68.868 0.226 0.000 1.232 63 T HN 0.695 nan 8.240 nan 0.000 0.529 64 A N 1.146 124.012 122.820 0.076 0.000 2.287 64 A HA 0.784 5.101 4.320 -0.005 0.000 0.273 64 A C 0.249 177.909 177.584 0.127 0.000 1.091 64 A CA -0.254 51.853 52.037 0.117 0.000 0.817 64 A CB 0.922 19.942 19.000 0.033 0.000 1.069 64 A HN 0.281 nan 8.150 nan 0.000 0.492 65 T N -1.046 113.597 114.554 0.148 0.000 2.716 65 T HA 0.458 4.805 4.350 -0.005 0.000 0.286 65 T C 0.697 175.510 174.700 0.189 0.000 1.052 65 T CA 0.044 62.268 62.100 0.206 0.000 1.024 65 T CB 0.545 69.477 68.868 0.107 0.000 1.349 65 T HN 0.885 nan 8.240 nan 0.000 0.525 66 W N 0.867 122.250 121.300 0.138 0.000 2.525 66 W HA 0.205 4.862 4.660 -0.005 0.000 0.259 66 W C 0.313 176.802 176.519 -0.052 0.000 1.253 66 W CA 0.548 57.934 57.345 0.068 0.000 1.262 66 W CB -1.147 28.383 29.460 0.117 0.000 1.122 66 W HN 0.496 nan 8.180 nan 0.000 0.607 67 T N 0.643 114.751 114.554 -0.744 0.000 2.901 67 T HA 0.439 4.786 4.350 -0.005 0.000 0.293 67 T C -0.501 173.970 174.700 -0.381 0.000 1.084 67 T CA -0.526 61.159 62.100 -0.691 0.000 1.008 67 T CB 2.158 70.249 68.868 -1.295 0.000 1.170 67 T HN -0.245 nan 8.240 nan 0.000 0.509 68 V N 3.561 123.329 119.914 -0.243 0.000 2.572 68 V HA 0.349 4.466 4.120 -0.005 0.000 0.291 68 V C 0.256 176.314 176.094 -0.060 0.000 1.039 68 V CA -0.123 62.112 62.300 -0.109 0.000 1.055 68 V CB 0.758 32.537 31.823 -0.072 0.000 0.969 68 V HN 0.673 nan 8.190 nan 0.000 0.482 69 V N 3.940 123.857 119.914 0.005 0.000 2.487 69 V HA 0.403 4.520 4.120 -0.005 0.000 0.298 69 V C 0.789 176.927 176.094 0.072 0.000 1.028 69 V CA -0.892 61.394 62.300 -0.022 0.000 0.860 69 V CB 1.480 33.226 31.823 -0.128 0.000 0.991 69 V HN 1.009 nan 8.190 nan 0.000 0.427 70 W N 3.194 124.528 121.300 0.057 0.000 2.392 70 W HA -0.134 4.523 4.660 -0.004 0.000 0.279 70 W C 1.383 177.863 176.519 -0.065 0.000 1.225 70 W CA 1.530 58.890 57.345 0.026 0.000 1.233 70 W CB -1.623 27.837 29.460 0.001 0.000 1.122 70 W HN 0.752 nan 8.180 nan 0.000 0.561 71 T N -0.937 113.195 114.554 -0.703 0.000 2.946 71 T HA -0.235 4.113 4.350 -0.005 0.000 0.271 71 T C 1.076 175.608 174.700 -0.280 0.000 1.104 71 T CA 1.646 63.326 62.100 -0.699 0.000 1.114 71 T CB -0.605 67.792 68.868 -0.785 0.000 0.867 71 T HN -0.054 nan 8.240 nan 0.000 0.513 72 D N 1.307 121.611 120.400 -0.159 0.000 2.158 72 D HA -0.056 4.581 4.640 -0.005 0.000 0.197 72 D C 1.787 178.000 176.300 -0.145 0.000 0.995 72 D CA 0.560 54.518 54.000 -0.070 0.000 0.846 72 D CB -0.389 40.465 40.800 0.090 0.000 0.941 72 D HN 0.246 nan 8.370 nan 0.000 0.456 73 L N 0.236 121.292 121.223 -0.279 0.000 2.353 73 L HA -0.060 4.277 4.340 -0.005 0.000 0.220 73 L C 1.883 178.703 176.870 -0.084 0.000 1.133 73 L CA 0.953 55.642 54.840 -0.252 0.000 0.798 73 L CB -0.632 41.270 42.059 -0.261 0.000 0.922 73 L HN 0.139 nan 8.230 nan 0.000 0.445 74 L N -1.285 119.906 121.223 -0.052 0.000 2.612 74 L HA 0.060 4.397 4.340 -0.005 0.000 0.230 74 L C 0.798 177.671 176.870 0.004 0.000 1.140 74 L CA 0.118 54.949 54.840 -0.014 0.000 0.896 74 L CB -0.747 41.293 42.059 -0.031 0.000 1.065 74 L HN 0.349 nan 8.230 nan 0.000 0.447 75 T N -4.341 110.226 114.554 0.022 0.000 2.864 75 T HA 0.623 4.971 4.350 -0.005 0.000 0.289 75 T C -0.057 174.695 174.700 0.086 0.000 1.082 75 T CA -0.515 61.657 62.100 0.120 0.000 1.009 75 T CB 2.256 71.242 68.868 0.197 0.000 1.234 75 T HN -0.064 nan 8.240 nan 0.000 0.526 76 A N 0.758 123.624 122.820 0.076 0.000 3.063 76 A HA 0.648 4.965 4.320 -0.005 0.000 0.263 76 A C 1.812 179.257 177.584 -0.232 0.000 1.736 76 A CA 0.047 51.987 52.037 -0.163 0.000 1.408 76 A CB -1.469 17.327 19.000 -0.339 0.000 1.108 76 A HN 1.294 nan 8.150 nan 0.000 0.621 77 A N 0.894 123.703 122.820 -0.018 0.000 1.927 77 A HA -0.235 4.082 4.320 -0.005 0.000 0.220 77 A C 1.729 179.299 177.584 -0.023 0.000 1.185 77 A CA 1.957 54.029 52.037 0.058 0.000 0.639 77 A CB -0.416 18.633 19.000 0.082 0.000 0.820 77 A HN 0.676 nan 8.150 nan 0.000 0.451 78 D N -0.480 119.877 120.400 -0.072 0.000 2.221 78 D HA -0.131 4.506 4.640 -0.005 0.000 0.204 78 D C 1.763 177.985 176.300 -0.130 0.000 0.982 78 D CA 1.081 55.026 54.000 -0.092 0.000 0.857 78 D CB -0.122 40.636 40.800 -0.071 0.000 0.934 78 D HN 0.412 nan 8.370 nan 0.000 0.475 79 L N 0.031 121.116 121.223 -0.231 0.000 2.202 79 L HA -0.108 4.229 4.340 -0.005 0.000 0.205 79 L C 1.856 178.620 176.870 -0.177 0.000 1.083 79 L CA 1.124 55.811 54.840 -0.255 0.000 0.790 79 L CB -0.444 41.364 42.059 -0.419 0.000 0.942 79 L HN -0.042 nan 8.230 nan 0.000 0.452 80 Y N 0.715 121.008 120.300 -0.011 0.000 2.457 80 Y HA 0.058 4.606 4.550 -0.004 0.000 0.292 80 Y C 1.271 177.182 175.900 0.017 0.000 1.125 80 Y CA -0.204 57.893 58.100 -0.005 0.000 1.254 80 Y CB -0.523 37.934 38.460 -0.006 0.000 1.012 80 Y HN 0.068 nan 8.280 nan 0.000 0.555 81 R N 0.981 121.556 120.500 0.125 0.000 2.522 81 R HA 0.331 4.668 4.340 -0.005 0.000 0.284 81 R C 0.280 176.610 176.300 0.050 0.000 1.032 81 R CA 0.051 56.225 56.100 0.123 0.000 1.049 81 R CB 0.387 30.588 30.300 -0.165 0.000 0.956 81 R HN 0.108 nan 8.270 nan 0.000 0.422 82 A N 3.930 126.828 122.820 0.130 0.000 2.340 82 A HA 0.279 4.596 4.320 -0.005 0.000 0.268 82 A C -0.401 177.133 177.584 -0.085 0.000 1.100 82 A CA -0.487 51.472 52.037 -0.131 0.000 0.803 82 A CB 0.543 19.294 19.000 -0.415 0.000 1.043 82 A HN 0.544 nan 8.150 nan 0.000 0.488 83 K N 1.401 121.660 120.400 -0.235 0.000 2.376 83 K HA 0.607 4.924 4.320 -0.005 0.000 0.257 83 K C -0.689 175.928 176.600 0.029 0.000 0.939 83 K CA -0.369 55.835 56.287 -0.138 0.000 0.809 83 K CB 1.710 33.988 32.500 -0.370 0.000 1.121 83 K HN 0.684 nan 8.250 nan 0.000 0.425 84 A N 2.985 125.897 122.820 0.153 0.000 2.409 84 A HA 0.344 4.661 4.320 -0.005 0.000 0.267 84 A C 0.058 177.799 177.584 0.261 0.000 1.127 84 A CA -0.326 51.862 52.037 0.253 0.000 0.795 84 A CB -0.355 18.869 19.000 0.374 0.000 1.061 84 A HN 0.849 nan 8.150 nan 0.000 0.502 85 Y N 0.591 120.994 120.300 0.172 0.000 2.453 85 Y HA 0.549 5.096 4.550 -0.005 0.000 0.247 85 Y C 0.283 176.227 175.900 0.074 0.000 1.124 85 Y CA -0.328 57.769 58.100 -0.005 0.000 1.243 85 Y CB 0.306 38.824 38.460 0.097 0.000 1.213 85 Y HN 0.478 nan 8.280 nan 0.000 0.523 86 K N 1.084 121.522 120.400 0.064 0.000 2.561 86 K HA 0.605 4.922 4.320 -0.005 0.000 0.254 86 K C -2.297 174.511 176.600 0.346 0.000 0.942 86 K CA -0.701 55.693 56.287 0.178 0.000 0.818 86 K CB 2.660 35.080 32.500 -0.132 0.000 1.306 86 K HN -0.052 nan 8.250 nan 0.000 0.435 87 V N 3.630 123.764 119.914 0.367 0.000 2.525 87 V HA 0.413 4.530 4.120 -0.005 0.000 0.299 87 V C -1.005 175.270 176.094 0.302 0.000 1.034 87 V CA -0.818 61.653 62.300 0.286 0.000 0.863 87 V CB 1.800 33.663 31.823 0.068 0.000 0.999 87 V HN 0.771 nan 8.190 nan 0.000 0.423 88 D N 2.564 123.188 120.400 0.374 0.000 2.419 88 D HA 0.400 5.037 4.640 -0.005 0.000 0.234 88 D C -0.549 175.930 176.300 0.298 0.000 1.014 88 D CA -0.463 53.745 54.000 0.347 0.000 0.919 88 D CB 2.574 43.623 40.800 0.416 0.000 1.366 88 D HN 0.556 nan 8.370 nan 0.000 0.490 89 Q N 0.501 120.392 119.800 0.153 0.000 2.230 89 Q HA 0.388 4.725 4.340 -0.005 0.000 0.248 89 Q C -0.827 175.036 176.000 -0.230 0.000 0.915 89 Q CA -0.712 54.992 55.803 -0.166 0.000 0.900 89 Q CB 1.360 29.988 28.738 -0.183 0.000 1.229 89 Q HN 0.183 nan 8.270 nan 0.000 0.439 90 V N 6.759 126.362 119.914 -0.519 0.000 2.521 90 V HA 0.000 4.118 4.120 -0.005 0.000 0.286 90 V C -1.580 174.313 176.094 -0.334 0.000 1.034 90 V CA -0.884 61.067 62.300 -0.582 0.000 1.045 90 V CB 0.825 32.180 31.823 -0.779 0.000 0.974 90 V HN 0.907 nan 8.190 nan 0.000 0.480 91 P HA -0.206 nan 4.420 nan 0.000 0.222 91 P C 0.563 177.755 177.300 -0.179 0.000 1.159 91 P CA 1.900 64.862 63.100 -0.230 0.000 0.920 91 P CB 0.058 31.523 31.700 -0.392 0.000 0.793 92 N N -2.315 116.273 118.700 -0.187 0.000 2.416 92 N HA 0.109 4.846 4.740 -0.005 0.000 0.267 92 N C -0.465 174.963 175.510 -0.138 0.000 1.294 92 N CA -0.177 52.793 53.050 -0.134 0.000 0.891 92 N CB 0.042 38.467 38.487 -0.103 0.000 1.238 92 N HN -0.016 nan 8.380 nan 0.000 0.508 93 N N 0.866 119.454 118.700 -0.186 0.000 2.558 93 N HA 0.165 4.902 4.740 -0.005 0.000 0.285 93 N C -2.226 173.135 175.510 -0.249 0.000 1.112 93 N CA -1.689 51.248 53.050 -0.188 0.000 0.857 93 N CB 1.869 40.239 38.487 -0.196 0.000 1.376 93 N HN -0.059 nan 8.380 nan 0.000 0.526 94 P HA -0.074 nan 4.420 nan 0.000 0.222 94 P C 0.367 177.512 177.300 -0.258 0.000 1.147 94 P CA 1.157 64.131 63.100 -0.209 0.000 0.790 94 P CB 0.677 32.315 31.700 -0.104 0.000 0.780 95 E N -0.518 119.563 120.200 -0.199 0.000 2.299 95 E HA -0.012 4.335 4.350 -0.005 0.000 0.193 95 E C 0.804 177.292 176.600 -0.187 0.000 0.998 95 E CA 0.308 56.637 56.400 -0.117 0.000 0.851 95 E CB 0.028 29.695 29.700 -0.054 0.000 0.795 95 E HN 0.493 nan 8.360 nan 0.000 0.492 96 Q N -0.025 119.552 119.800 -0.371 0.000 2.235 96 Q HA 0.418 4.755 4.340 -0.005 0.000 0.256 96 Q C -1.256 174.327 176.000 -0.695 0.000 0.951 96 Q CA -0.359 55.227 55.803 -0.361 0.000 0.890 96 Q CB 1.372 29.922 28.738 -0.313 0.000 1.279 96 Q HN 0.059 nan 8.270 nan 0.000 0.444 97 Y N 0.259 120.423 120.300 -0.227 0.000 2.512 97 Y HA 0.438 4.985 4.550 -0.005 0.000 0.348 97 Y C -0.928 174.863 175.900 -0.181 0.000 0.990 97 Y CA -0.909 57.074 58.100 -0.196 0.000 1.033 97 Y CB 1.309 39.715 38.460 -0.089 0.000 1.259 97 Y HN 0.495 nan 8.280 nan 0.000 0.461 98 F N 2.000 122.020 119.950 0.118 0.000 2.385 98 F HA 0.666 5.190 4.527 -0.005 0.000 0.360 98 F C 0.197 176.005 175.800 0.013 0.000 1.122 98 F CA -1.248 56.730 58.000 -0.036 0.000 1.090 98 F CB 0.976 39.925 39.000 -0.086 0.000 1.150 98 F HN 0.482 nan 8.300 nan 0.000 0.472 99 A N 4.448 127.356 122.820 0.147 0.000 2.303 99 A HA 0.673 4.990 4.320 -0.005 0.000 0.320 99 A C -1.691 175.908 177.584 0.025 0.000 1.192 99 A CA -0.513 51.612 52.037 0.146 0.000 0.821 99 A CB 0.206 19.282 19.000 0.126 0.000 1.188 99 A HN 0.569 nan 8.150 nan 0.000 0.492 100 Y N 2.241 122.500 120.300 -0.068 0.000 2.341 100 Y HA 0.556 5.104 4.550 -0.005 0.000 0.340 100 Y C 0.194 175.943 175.900 -0.251 0.000 0.997 100 Y CA -0.230 57.740 58.100 -0.216 0.000 1.149 100 Y CB 1.068 39.144 38.460 -0.640 0.000 1.171 100 Y HN 0.477 nan 8.280 nan 0.000 0.494 101 I N 2.908 123.610 120.570 0.219 0.000 2.509 101 I HA 0.713 4.881 4.170 -0.005 0.000 0.293 101 I C -0.521 175.789 176.117 0.320 0.000 1.020 101 I CA -1.139 60.290 61.300 0.216 0.000 1.088 101 I CB 1.987 40.084 38.000 0.162 0.000 1.267 101 I HN 0.617 nan 8.210 nan 0.000 0.430 102 A N 5.693 128.637 122.820 0.207 0.000 2.318 102 A HA 0.804 5.121 4.320 -0.005 0.000 0.324 102 A C -1.621 175.893 177.584 -0.117 0.000 1.170 102 A CA -0.300 51.840 52.037 0.172 0.000 0.810 102 A CB 0.635 19.754 19.000 0.198 0.000 1.198 102 A HN 0.578 nan 8.150 nan 0.000 0.484 103 Y N 0.476 120.879 120.300 0.172 0.000 2.409 103 Y HA 0.483 5.031 4.550 -0.004 0.000 0.343 103 Y C 0.344 176.359 175.900 0.192 0.000 0.973 103 Y CA -0.826 57.388 58.100 0.190 0.000 1.064 103 Y CB 1.711 40.381 38.460 0.350 0.000 1.207 103 Y HN 0.811 nan 8.280 nan 0.000 0.452 104 E N 2.685 123.046 120.200 0.268 0.000 2.384 104 E HA 0.048 4.395 4.350 -0.005 0.000 0.266 104 E C 0.714 177.453 176.600 0.231 0.000 1.012 104 E CA 0.121 56.647 56.400 0.209 0.000 0.901 104 E CB 0.741 30.537 29.700 0.159 0.000 0.967 104 E HN 0.839 nan 8.360 nan 0.000 0.435 105 L N 3.449 124.795 121.223 0.205 0.000 2.051 105 L HA -0.257 4.080 4.340 -0.005 0.000 0.214 105 L C 0.734 177.710 176.870 0.176 0.000 1.076 105 L CA 1.962 56.923 54.840 0.202 0.000 0.758 105 L CB -0.189 41.955 42.059 0.142 0.000 0.890 105 L HN 0.654 nan 8.230 nan 0.000 0.433 106 D N -0.329 120.149 120.400 0.130 0.000 2.351 106 D HA -0.144 4.493 4.640 -0.005 0.000 0.216 106 D C 2.111 178.386 176.300 -0.042 0.000 0.968 106 D CA 0.731 54.788 54.000 0.096 0.000 0.899 106 D CB -0.052 40.867 40.800 0.197 0.000 0.907 106 D HN 0.382 nan 8.370 nan 0.000 0.514 107 L N -0.914 120.186 121.223 -0.205 0.000 2.395 107 L HA 0.044 4.381 4.340 -0.005 0.000 0.218 107 L C 0.162 176.600 176.870 -0.720 0.000 1.130 107 L CA 0.280 54.799 54.840 -0.535 0.000 0.826 107 L CB -0.085 41.519 42.059 -0.758 0.000 0.941 107 L HN -0.106 nan 8.230 nan 0.000 0.451 108 F N -0.420 119.490 119.950 -0.068 0.000 2.492 108 F HA 0.337 4.861 4.527 -0.006 0.000 0.327 108 F C 0.586 176.409 175.800 0.038 0.000 1.079 108 F CA -1.197 56.765 58.000 -0.064 0.000 0.967 108 F CB 1.065 39.914 39.000 -0.252 0.000 1.169 108 F HN -0.203 nan 8.300 nan 0.000 0.472 109 E N 1.361 121.719 120.200 0.262 0.000 2.289 109 E HA 0.186 4.533 4.350 -0.005 0.000 0.278 109 E C -0.914 175.834 176.600 0.246 0.000 1.032 109 E CA -0.616 55.889 56.400 0.175 0.000 0.854 109 E CB 0.662 30.417 29.700 0.093 0.000 1.046 109 E HN 0.505 nan 8.360 nan 0.000 0.409 110 E N 2.119 122.399 120.200 0.133 0.000 2.414 110 E HA 0.220 4.567 4.350 -0.005 0.000 0.263 110 E C 0.818 177.241 176.600 -0.295 0.000 1.000 110 E CA 1.111 57.512 56.400 0.002 0.000 0.914 110 E CB 0.710 30.395 29.700 -0.025 0.000 0.948 110 E HN 0.794 nan 8.360 nan 0.000 0.444 111 G N 2.389 110.671 108.800 -0.865 0.000 2.166 111 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.260 111 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.260 111 G C 0.264 174.682 174.900 -0.803 0.000 0.986 111 G CA 0.607 44.866 45.100 -1.402 0.000 0.683 111 G HN 0.522 nan 8.290 nan 0.000 0.527 112 S N -0.099 115.430 115.700 -0.285 0.000 2.566 112 S HA 0.615 5.082 4.470 -0.005 0.000 0.324 112 S C 1.610 176.292 174.600 0.137 0.000 1.081 112 S CA -0.842 57.356 58.200 -0.002 0.000 1.105 112 S CB 0.312 63.522 63.200 0.015 0.000 0.981 112 S HN 0.169 nan 8.310 nan 0.000 0.464 113 I N 4.228 124.848 120.570 0.083 0.000 2.252 113 I HA -0.088 4.079 4.170 -0.005 0.000 0.245 113 I C 2.710 178.685 176.117 -0.237 0.000 1.102 113 I CA 1.505 62.690 61.300 -0.191 0.000 1.385 113 I CB -1.793 36.008 38.000 -0.332 0.000 1.064 113 I HN 0.765 nan 8.210 nan 0.000 0.414 114 A N 1.062 123.850 122.820 -0.054 0.000 1.892 114 A HA -0.290 4.027 4.320 -0.005 0.000 0.218 114 A C 2.245 179.827 177.584 -0.003 0.000 1.188 114 A CA 2.300 54.347 52.037 0.017 0.000 0.631 114 A CB -1.066 17.967 19.000 0.055 0.000 0.822 114 A HN 0.553 nan 8.150 nan 0.000 0.447 115 N N -0.501 118.217 118.700 0.030 0.000 2.188 115 N HA -0.138 4.599 4.740 -0.005 0.000 0.184 115 N C 1.820 177.397 175.510 0.112 0.000 1.018 115 N CA 1.530 54.624 53.050 0.073 0.000 0.858 115 N CB -0.177 38.381 38.487 0.118 0.000 0.989 115 N HN 0.363 nan 8.380 nan 0.000 0.426 116 L N 1.598 122.865 121.223 0.073 0.000 1.989 116 L HA -0.158 4.179 4.340 -0.005 0.000 0.211 116 L C 2.538 179.320 176.870 -0.147 0.000 1.071 116 L CA 2.385 57.204 54.840 -0.036 0.000 0.749 116 L CB -1.330 40.575 42.059 -0.257 0.000 0.890 116 L HN 0.307 nan 8.230 nan 0.000 0.431 117 T N -2.829 111.537 114.554 -0.314 0.000 2.867 117 T HA -0.065 4.282 4.350 -0.005 0.000 0.268 117 T C 1.920 176.592 174.700 -0.047 0.000 1.057 117 T CA 0.894 62.829 62.100 -0.276 0.000 1.136 117 T CB -0.972 67.663 68.868 -0.387 0.000 0.874 117 T HN 0.390 nan 8.240 nan 0.000 0.466 118 A N 1.417 124.230 122.820 -0.011 0.000 1.978 118 A HA -0.033 4.284 4.320 -0.005 0.000 0.220 118 A C 2.637 180.249 177.584 0.047 0.000 1.170 118 A CA 1.931 53.985 52.037 0.027 0.000 0.636 118 A CB -0.922 18.092 19.000 0.023 0.000 0.810 118 A HN 0.523 nan 8.150 nan 0.000 0.448 119 S N -0.518 115.216 115.700 0.056 0.000 2.341 119 S HA 0.020 4.487 4.470 -0.005 0.000 0.216 119 S C 1.833 176.492 174.600 0.098 0.000 1.034 119 S CA 0.979 59.216 58.200 0.063 0.000 0.964 119 S CB -0.257 62.972 63.200 0.049 0.000 0.882 119 S HN 0.453 nan 8.310 nan 0.000 0.469 120 I N 2.333 122.957 120.570 0.090 0.000 2.179 120 I HA -0.076 4.091 4.170 -0.005 0.000 0.242 120 I C 1.981 178.331 176.117 0.388 0.000 1.088 120 I CA 1.506 62.925 61.300 0.198 0.000 1.357 120 I CB -1.168 36.909 38.000 0.128 0.000 1.051 120 I HN 0.395 nan 8.210 nan 0.000 0.409 121 I N -2.674 118.081 120.570 0.308 0.000 3.974 121 I HA 0.416 4.583 4.170 -0.005 0.000 0.334 121 I C 1.924 178.191 176.117 0.250 0.000 1.437 121 I CA 0.109 61.642 61.300 0.389 0.000 1.113 121 I CB -0.134 37.962 38.000 0.159 0.000 1.063 121 I HN -0.035 nan 8.210 nan 0.000 0.400 122 G N 2.517 111.427 108.800 0.183 0.000 2.545 122 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.217 122 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.217 122 G C 1.200 176.188 174.900 0.146 0.000 1.218 122 G CA 1.489 46.664 45.100 0.125 0.000 0.787 122 G HN 0.464 nan 8.290 nan 0.000 0.571 123 N N -0.750 118.047 118.700 0.162 0.000 2.380 123 N HA -0.002 4.735 4.740 -0.005 0.000 0.227 123 N C 2.212 177.844 175.510 0.203 0.000 1.139 123 N CA 0.897 54.049 53.050 0.169 0.000 0.843 123 N CB 0.051 38.621 38.487 0.140 0.000 1.327 123 N HN 0.280 nan 8.380 nan 0.000 0.470 124 V N -0.840 119.145 119.914 0.118 0.000 2.660 124 V HA -0.121 3.996 4.120 -0.005 0.000 0.257 124 V C 1.597 177.702 176.094 0.018 0.000 1.088 124 V CA 1.408 63.676 62.300 -0.054 0.000 1.106 124 V CB -1.245 30.384 31.823 -0.324 0.000 0.686 124 V HN -0.029 nan 8.190 nan 0.000 0.481 125 F N 2.180 122.187 119.950 0.095 0.000 2.661 125 F HA 0.344 4.869 4.527 -0.004 0.000 0.298 125 F C 2.245 178.182 175.800 0.227 0.000 1.137 125 F CA 1.046 59.151 58.000 0.174 0.000 1.454 125 F CB -0.397 38.699 39.000 0.161 0.000 1.103 125 F HN 0.346 nan 8.300 nan 0.000 0.577 126 G N -1.628 107.372 108.800 0.333 0.000 3.575 126 G HA2 0.044 4.001 3.960 -0.005 0.000 0.273 126 G HA3 0.044 4.001 3.960 -0.005 0.000 0.273 126 G C -0.217 174.789 174.900 0.178 0.000 1.053 126 G CA -0.165 45.069 45.100 0.223 0.000 0.803 126 G HN 0.089 nan 8.290 nan 0.000 0.528 127 F N 1.840 121.803 119.950 0.021 0.000 2.506 127 F HA 0.300 4.824 4.527 -0.005 0.000 0.371 127 F C 1.683 177.467 175.800 -0.026 0.000 1.078 127 F CA -0.361 57.623 58.000 -0.027 0.000 1.195 127 F CB 1.019 39.966 39.000 -0.088 0.000 1.099 127 F HN -0.043 nan 8.300 nan 0.000 0.548 128 K N 3.554 123.781 120.400 -0.288 0.000 2.113 128 K HA -0.230 4.087 4.320 -0.005 0.000 0.208 128 K C 2.005 178.557 176.600 -0.080 0.000 1.047 128 K CA 1.558 57.740 56.287 -0.175 0.000 0.928 128 K CB -0.220 32.139 32.500 -0.236 0.000 0.716 128 K HN 0.748 nan 8.250 nan 0.000 0.446 129 A N 0.903 123.693 122.820 -0.051 0.000 2.121 129 A HA -0.023 4.294 4.320 -0.005 0.000 0.218 129 A C 0.837 178.466 177.584 0.076 0.000 1.154 129 A CA 0.677 52.748 52.037 0.057 0.000 0.679 129 A CB 0.127 19.227 19.000 0.167 0.000 0.795 129 A HN 0.039 nan 8.150 nan 0.000 0.458 130 V N 0.285 120.260 119.914 0.103 0.000 2.370 130 V HA 0.178 4.295 4.120 -0.005 0.000 0.283 130 V C 1.181 177.306 176.094 0.052 0.000 1.023 130 V CA -0.447 61.887 62.300 0.056 0.000 0.857 130 V CB 1.513 33.354 31.823 0.031 0.000 0.985 130 V HN 0.526 nan 8.190 nan 0.000 0.443 131 K N 3.367 123.791 120.400 0.038 0.000 2.116 131 K HA 0.300 4.617 4.320 -0.005 0.000 0.203 131 K C 0.572 177.197 176.600 0.043 0.000 1.052 131 K CA 1.213 57.516 56.287 0.028 0.000 0.952 131 K CB 0.301 32.814 32.500 0.021 0.000 0.729 131 K HN 0.832 nan 8.250 nan 0.000 0.446 132 A N 0.412 123.288 122.820 0.094 0.000 2.609 132 A HA 0.664 4.981 4.320 -0.005 0.000 0.291 132 A C -2.010 175.709 177.584 0.225 0.000 1.096 132 A CA -0.745 51.422 52.037 0.216 0.000 0.684 132 A CB 1.699 20.802 19.000 0.172 0.000 1.282 132 A HN 0.120 nan 8.150 nan 0.000 0.412 133 L N 0.194 121.625 121.223 0.347 0.000 2.611 133 L HA 0.695 5.032 4.340 -0.005 0.000 0.260 133 L C -0.915 175.998 176.870 0.072 0.000 0.924 133 L CA -0.013 54.846 54.840 0.031 0.000 0.901 133 L CB 1.883 43.731 42.059 -0.353 0.000 1.369 133 L HN 0.877 nan 8.230 nan 0.000 0.415 134 R N 3.772 124.371 120.500 0.165 0.000 2.574 134 R HA 0.650 4.987 4.340 -0.005 0.000 0.288 134 R C -1.849 174.613 176.300 0.270 0.000 1.004 134 R CA -0.910 55.353 56.100 0.272 0.000 0.895 134 R CB 1.835 32.261 30.300 0.210 0.000 1.191 134 R HN 0.661 nan 8.270 nan 0.000 0.444 135 L N 4.273 125.675 121.223 0.298 0.000 2.278 135 L HA 0.257 4.595 4.340 -0.005 0.000 0.287 135 L C 0.660 177.502 176.870 -0.047 0.000 1.072 135 L CA 0.495 55.327 54.840 -0.014 0.000 0.819 135 L CB 1.174 43.261 42.059 0.047 0.000 1.176 135 L HN 0.718 nan 8.230 nan 0.000 0.435 136 E N 2.255 122.381 120.200 -0.122 0.000 2.099 136 E HA 0.109 4.456 4.350 -0.005 0.000 0.191 136 E C -0.270 176.317 176.600 -0.021 0.000 0.962 136 E CA 0.523 56.899 56.400 -0.040 0.000 0.826 136 E CB 0.402 30.031 29.700 -0.119 0.000 0.788 136 E HN 0.732 nan 8.360 nan 0.000 0.461 137 D N -1.450 118.908 120.400 -0.070 0.000 2.639 137 D HA 0.427 5.064 4.640 -0.005 0.000 0.271 137 D C -1.364 175.004 176.300 0.112 0.000 1.254 137 D CA -0.438 53.602 54.000 0.067 0.000 0.810 137 D CB 1.603 42.554 40.800 0.252 0.000 1.351 137 D HN -0.189 nan 8.370 nan 0.000 0.427 138 M N 1.060 120.722 119.600 0.102 0.000 2.470 138 M HA 0.358 4.835 4.480 -0.005 0.000 0.285 138 M C -1.154 174.992 176.300 -0.256 0.000 1.213 138 M CA -0.840 54.407 55.300 -0.087 0.000 0.901 138 M CB 2.718 35.253 32.600 -0.109 0.000 1.718 138 M HN 0.150 nan 8.290 nan 0.000 0.469 139 R N 3.372 123.485 120.500 -0.646 0.000 2.265 139 R HA 0.604 4.941 4.340 -0.005 0.000 0.328 139 R C -2.048 174.040 176.300 -0.354 0.000 0.969 139 R CA -0.349 55.419 56.100 -0.554 0.000 0.832 139 R CB 0.385 30.205 30.300 -0.800 0.000 1.139 139 R HN 0.733 nan 8.270 nan 0.000 0.457 140 L N 7.376 128.426 121.223 -0.289 0.000 2.272 140 L HA 0.467 4.804 4.340 -0.005 0.000 0.289 140 L C -1.815 174.965 176.870 -0.149 0.000 1.032 140 L CA -1.886 52.841 54.840 -0.189 0.000 0.810 140 L CB 1.910 43.853 42.059 -0.193 0.000 1.205 140 L HN 0.392 nan 8.230 nan 0.000 0.422 141 P HA 0.043 nan 4.420 nan 0.000 0.277 141 P C 0.666 177.981 177.300 0.025 0.000 1.240 141 P CA -0.623 62.465 63.100 -0.021 0.000 0.798 141 P CB 1.553 33.261 31.700 0.013 0.000 0.979 142 L N 3.249 124.476 121.223 0.007 0.000 2.021 142 L HA -0.255 4.083 4.340 -0.005 0.000 0.215 142 L C 2.641 179.556 176.870 0.075 0.000 1.074 142 L CA 2.681 57.539 54.840 0.029 0.000 0.760 142 L CB -2.027 40.044 42.059 0.020 0.000 0.889 142 L HN 0.530 nan 8.230 nan 0.000 0.433 143 A N -2.403 120.473 122.820 0.092 0.000 1.972 143 A HA -0.273 4.044 4.320 -0.005 0.000 0.219 143 A C 2.242 179.945 177.584 0.199 0.000 1.169 143 A CA 1.674 53.784 52.037 0.121 0.000 0.635 143 A CB -0.844 18.223 19.000 0.111 0.000 0.810 143 A HN 0.539 nan 8.150 nan 0.000 0.446 144 Y N -0.485 119.857 120.300 0.070 0.000 2.243 144 Y HA 0.018 4.565 4.550 -0.005 0.000 0.293 144 Y C 1.877 177.912 175.900 0.225 0.000 1.124 144 Y CA 0.849 59.024 58.100 0.125 0.000 1.159 144 Y CB -0.376 38.119 38.460 0.057 0.000 1.008 144 Y HN 0.183 nan 8.280 nan 0.000 0.527 145 L N 0.814 122.114 121.223 0.128 0.000 2.079 145 L HA -0.219 4.118 4.340 -0.005 0.000 0.210 145 L C 2.079 179.049 176.870 0.166 0.000 1.081 145 L CA 1.705 56.589 54.840 0.074 0.000 0.752 145 L CB -0.843 41.237 42.059 0.036 0.000 0.896 145 L HN 0.053 nan 8.230 nan 0.000 0.433 146 K N -0.700 119.774 120.400 0.124 0.000 2.515 146 K HA -0.031 4.286 4.320 -0.005 0.000 0.196 146 K C 1.679 178.314 176.600 0.058 0.000 1.038 146 K CA 1.224 57.567 56.287 0.094 0.000 0.967 146 K CB -0.642 31.901 32.500 0.072 0.000 0.780 146 K HN 0.572 nan 8.250 nan 0.000 0.483 147 T N -2.303 112.268 114.554 0.029 0.000 3.107 147 T HA 0.159 4.506 4.350 -0.005 0.000 0.249 147 T C 0.416 174.900 174.700 -0.361 0.000 1.096 147 T CA -0.302 61.706 62.100 -0.154 0.000 1.012 147 T CB -0.244 68.493 68.868 -0.218 0.000 0.977 147 T HN -0.179 nan 8.240 nan 0.000 0.527 148 F N 1.143 121.013 119.950 -0.133 0.000 2.458 148 F HA 0.499 5.023 4.527 -0.005 0.000 0.330 148 F C 1.574 177.341 175.800 -0.055 0.000 1.082 148 F CA -1.273 56.660 58.000 -0.112 0.000 0.995 148 F CB 1.939 40.857 39.000 -0.136 0.000 1.170 148 F HN -0.122 nan 8.300 nan 0.000 0.478 149 Q N 1.953 121.825 119.800 0.120 0.000 2.083 149 Q HA 0.191 4.528 4.340 -0.005 0.000 0.198 149 Q C 0.896 176.937 176.000 0.070 0.000 0.969 149 Q CA 1.144 56.987 55.803 0.066 0.000 0.838 149 Q CB -0.099 28.665 28.738 0.043 0.000 0.900 149 Q HN 0.998 nan 8.270 nan 0.000 0.436 150 G N 0.485 109.336 108.800 0.086 0.000 2.828 150 G HA2 -0.214 3.743 3.960 -0.005 0.000 0.463 150 G HA3 -0.214 3.743 3.960 -0.005 0.000 0.463 150 G C -2.585 172.310 174.900 -0.009 0.000 1.394 150 G CA -0.521 44.590 45.100 0.019 0.000 0.862 150 G HN 0.253 nan 8.290 nan 0.000 0.540 151 P HA 0.274 nan 4.420 nan 0.000 0.260 151 P C 1.111 178.400 177.300 -0.018 0.000 1.172 151 P CA 1.069 64.143 63.100 -0.043 0.000 0.760 151 P CB 0.577 32.233 31.700 -0.073 0.000 0.773 152 A N 3.953 126.770 122.820 -0.005 0.000 1.892 152 A HA -0.185 4.132 4.320 -0.005 0.000 0.218 152 A C 1.734 179.314 177.584 -0.007 0.000 1.188 152 A CA 2.513 54.549 52.037 -0.001 0.000 0.631 152 A CB -1.287 17.718 19.000 0.008 0.000 0.822 152 A HN 0.523 nan 8.150 nan 0.000 0.447 153 T N -2.323 112.228 114.554 -0.004 0.000 3.111 153 T HA 0.481 4.829 4.350 -0.005 0.000 0.236 153 T C 1.008 175.708 174.700 0.001 0.000 0.984 153 T CA 0.882 62.984 62.100 0.003 0.000 1.195 153 T CB -0.308 68.569 68.868 0.015 0.000 0.929 153 T HN 1.768 nan 8.240 nan 0.000 0.431 154 G N 0.807 109.605 108.800 -0.004 0.000 2.721 154 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.686 154 G HA3 -0.120 3.837 3.960 -0.005 0.000 0.686 154 G C 0.647 175.545 174.900 -0.004 0.000 1.236 154 G CA -0.516 44.571 45.100 -0.022 0.000 0.786 154 G HN 0.237 nan 8.290 nan 0.000 0.616 155 V N 2.537 122.436 119.914 -0.024 0.000 2.250 155 V HA -0.301 3.816 4.120 -0.005 0.000 0.253 155 V C 2.958 179.067 176.094 0.026 0.000 1.065 155 V CA 2.437 64.729 62.300 -0.013 0.000 1.039 155 V CB -0.716 31.087 31.823 -0.033 0.000 0.647 155 V HN 0.713 nan 8.190 nan 0.000 0.446 156 I N -0.728 119.862 120.570 0.033 0.000 2.142 156 I HA -0.207 3.960 4.170 -0.005 0.000 0.240 156 I C 2.382 178.552 176.117 0.088 0.000 1.078 156 I CA 1.739 63.081 61.300 0.071 0.000 1.343 156 I CB -1.279 36.750 38.000 0.049 0.000 1.046 156 I HN 0.344 nan 8.210 nan 0.000 0.405 157 L N 0.977 122.234 121.223 0.057 0.000 2.093 157 L HA -0.165 4.172 4.340 -0.005 0.000 0.208 157 L C 2.496 179.400 176.870 0.057 0.000 1.085 157 L CA 1.741 56.616 54.840 0.058 0.000 0.755 157 L CB -0.785 41.294 42.059 0.034 0.000 0.904 157 L HN 0.281 nan 8.230 nan 0.000 0.435 158 E N -0.434 119.797 120.200 0.051 0.000 2.038 158 E HA -0.281 4.066 4.350 -0.005 0.000 0.195 158 E C 2.289 178.905 176.600 0.025 0.000 1.000 158 E CA 1.546 57.982 56.400 0.060 0.000 0.803 158 E CB -0.080 29.669 29.700 0.083 0.000 0.750 158 E HN 0.500 nan 8.360 nan 0.000 0.448 159 R N 0.207 120.705 120.500 -0.003 0.000 2.096 159 R HA -0.134 4.203 4.340 -0.005 0.000 0.235 159 R C 2.345 178.492 176.300 -0.256 0.000 1.127 159 R CA 1.548 57.548 56.100 -0.167 0.000 0.968 159 R CB -0.190 30.055 30.300 -0.092 0.000 0.861 159 R HN 0.316 nan 8.270 nan 0.000 0.440 160 E N 0.334 120.570 120.200 0.059 0.000 2.106 160 E HA -0.134 4.213 4.350 -0.005 0.000 0.192 160 E C 2.070 178.703 176.600 0.054 0.000 0.984 160 E CA 0.834 57.336 56.400 0.170 0.000 0.806 160 E CB 0.035 29.851 29.700 0.193 0.000 0.750 160 E HN 0.271 nan 8.360 nan 0.000 0.458 161 R N 0.251 120.766 120.500 0.024 0.000 2.148 161 R HA -0.023 4.314 4.340 -0.005 0.000 0.223 161 R C 2.184 178.477 176.300 -0.012 0.000 1.088 161 R CA 0.735 56.847 56.100 0.020 0.000 0.985 161 R CB -0.060 30.261 30.300 0.035 0.000 0.880 161 R HN 0.220 nan 8.270 nan 0.000 0.451 162 L N -0.144 121.040 121.223 -0.066 0.000 2.416 162 L HA 0.059 4.396 4.340 -0.005 0.000 0.216 162 L C 0.186 176.943 176.870 -0.187 0.000 1.098 162 L CA 0.070 54.843 54.840 -0.111 0.000 0.840 162 L CB -0.154 41.830 42.059 -0.126 0.000 0.981 162 L HN 0.129 nan 8.230 nan 0.000 0.462 163 D N 1.480 121.711 120.400 -0.283 0.000 2.746 163 D HA -0.196 4.441 4.640 -0.005 0.000 0.236 163 D C -0.175 175.834 176.300 -0.485 0.000 1.129 163 D CA 0.844 54.654 54.000 -0.316 0.000 0.691 163 D CB -0.683 40.088 40.800 -0.047 0.000 1.077 163 D HN 0.267 nan 8.370 nan 0.000 0.432 164 K N 0.822 120.718 120.400 -0.840 0.000 2.579 164 K HA 0.540 4.857 4.320 -0.005 0.000 0.250 164 K C -0.807 175.373 176.600 -0.699 0.000 0.952 164 K CA -0.580 55.377 56.287 -0.550 0.000 0.857 164 K CB 1.016 33.328 32.500 -0.315 0.000 1.123 164 K HN -0.015 nan 8.250 nan 0.000 0.433 165 F N -0.450 119.499 119.950 -0.002 0.000 2.613 165 F HA 0.483 5.007 4.527 -0.004 0.000 0.314 165 F C 1.255 177.053 175.800 -0.002 0.000 1.075 165 F CA -0.672 57.329 58.000 0.001 0.000 0.945 165 F CB 2.179 41.179 39.000 0.000 0.000 1.310 165 F HN 0.642 nan 8.300 nan 0.000 0.467 166 G N 1.167 110.086 108.800 0.199 0.000 2.234 166 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.260 166 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.260 166 G C -0.076 174.857 174.900 0.055 0.000 0.987 166 G CA 0.324 45.486 45.100 0.104 0.000 0.625 166 G HN 0.900 nan 8.290 nan 0.000 0.532 167 R N -0.686 119.842 120.500 0.046 0.000 2.771 167 R HA 0.693 5.030 4.340 -0.005 0.000 0.274 167 R C -3.275 173.043 176.300 0.030 0.000 0.987 167 R CA -2.174 53.941 56.100 0.026 0.000 0.908 167 R CB 1.044 31.354 30.300 0.017 0.000 1.213 167 R HN 0.045 nan 8.270 nan 0.000 0.468 168 P HA -0.020 nan 4.420 nan 0.000 0.269 168 P C -0.667 176.665 177.300 0.055 0.000 1.211 168 P CA -0.003 63.129 63.100 0.054 0.000 0.781 168 P CB 0.457 32.201 31.700 0.073 0.000 0.877 169 L N 1.726 122.992 121.223 0.072 0.000 2.379 169 L HA 0.432 4.769 4.340 -0.005 0.000 0.269 169 L C 0.129 177.082 176.870 0.138 0.000 1.084 169 L CA -0.650 54.241 54.840 0.085 0.000 0.802 169 L CB 0.390 42.542 42.059 0.154 0.000 1.175 169 L HN 0.165 nan 8.230 nan 0.000 0.448 170 L N 1.121 122.422 121.223 0.131 0.000 2.341 170 L HA 0.751 5.088 4.340 -0.005 0.000 0.278 170 L C 0.212 177.206 176.870 0.206 0.000 1.005 170 L CA -0.321 54.632 54.840 0.189 0.000 0.818 170 L CB 1.810 43.969 42.059 0.165 0.000 1.259 170 L HN 0.694 nan 8.230 nan 0.000 0.418 171 G N 0.515 109.440 108.800 0.209 0.000 3.015 171 G HA2 0.655 4.612 3.960 -0.005 0.000 0.281 171 G HA3 0.655 4.612 3.960 -0.005 0.000 0.281 171 G C -1.907 173.046 174.900 0.087 0.000 1.386 171 G CA -0.548 44.638 45.100 0.144 0.000 0.959 171 G HN 0.697 nan 8.290 nan 0.000 0.522 172 C N -0.099 119.192 119.300 -0.014 0.000 3.094 172 C HA 0.658 5.115 4.460 -0.005 0.000 0.414 172 C C -0.252 174.702 174.990 -0.060 0.000 0.993 172 C CA -0.451 58.572 59.018 0.008 0.000 1.217 172 C CB 0.476 28.246 27.740 0.049 0.000 1.603 172 C HN 0.849 nan 8.230 nan 0.000 0.564 173 T N 5.162 119.697 114.554 -0.030 0.000 2.817 173 T HA 0.372 4.719 4.350 -0.005 0.000 0.293 173 T C 0.457 175.144 174.700 -0.022 0.000 0.964 173 T CA 0.214 62.298 62.100 -0.027 0.000 1.085 173 T CB 0.940 69.817 68.868 0.015 0.000 0.921 173 T HN 0.843 nan 8.240 nan 0.000 0.502 174 T N 5.557 120.083 114.554 -0.046 0.000 2.916 174 T HA 0.219 4.566 4.350 -0.005 0.000 0.303 174 T C 0.277 174.921 174.700 -0.095 0.000 1.025 174 T CA -0.354 61.648 62.100 -0.164 0.000 1.142 174 T CB 0.250 68.790 68.868 -0.546 0.000 0.947 174 T HN 0.279 nan 8.240 nan 0.000 0.544 175 K N 3.195 123.543 120.400 -0.086 0.000 2.375 175 K HA 0.469 4.786 4.320 -0.005 0.000 0.249 175 K C -2.400 174.173 176.600 -0.046 0.000 0.942 175 K CA -2.301 53.966 56.287 -0.034 0.000 0.806 175 K CB 1.493 33.994 32.500 0.001 0.000 1.227 175 K HN 0.378 nan 8.250 nan 0.000 0.430 176 P HA 0.149 nan 4.420 nan 0.000 0.269 176 P C 0.210 177.507 177.300 -0.004 0.000 1.215 176 P CA -0.167 62.921 63.100 -0.021 0.000 0.780 176 P CB 0.984 32.660 31.700 -0.040 0.000 0.898 177 K N 0.433 120.837 120.400 0.006 0.000 2.044 177 K HA -0.065 4.252 4.320 -0.005 0.000 0.210 177 K C 0.756 177.391 176.600 0.058 0.000 1.049 177 K CA 1.204 57.515 56.287 0.040 0.000 0.927 177 K CB -0.250 32.265 32.500 0.025 0.000 0.713 177 K HN 0.407 nan 8.250 nan 0.000 0.443 178 L N -1.682 119.512 121.223 -0.049 0.000 2.354 178 L HA 0.410 4.747 4.340 -0.005 0.000 0.264 178 L C 0.715 177.268 176.870 -0.528 0.000 1.008 178 L CA -0.320 54.385 54.840 -0.224 0.000 0.819 178 L CB 2.264 44.224 42.059 -0.165 0.000 1.339 178 L HN 0.440 nan 8.230 nan 0.000 0.420 179 G N 1.521 109.595 108.800 -1.210 0.000 2.316 179 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.203 179 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.203 179 G C -0.077 174.628 174.900 -0.325 0.000 0.999 179 G CA -0.626 43.913 45.100 -0.935 0.000 0.649 179 G HN 0.325 nan 8.290 nan 0.000 0.489 180 L N 2.491 123.693 121.223 -0.036 0.000 2.452 180 L HA 0.528 4.865 4.340 -0.005 0.000 0.267 180 L C 1.553 178.615 176.870 0.321 0.000 1.188 180 L CA 0.117 55.055 54.840 0.163 0.000 0.821 180 L CB 1.151 43.350 42.059 0.233 0.000 1.102 180 L HN 0.494 nan 8.230 nan 0.000 0.470 181 S N 0.558 116.397 115.700 0.231 0.000 2.655 181 S HA 0.273 4.740 4.470 -0.005 0.000 0.265 181 S C 1.110 175.840 174.600 0.216 0.000 1.240 181 S CA -0.299 58.029 58.200 0.213 0.000 0.986 181 S CB 1.335 64.602 63.200 0.112 0.000 0.985 181 S HN 0.758 nan 8.310 nan 0.000 0.562 182 G N 0.818 109.727 108.800 0.182 0.000 2.421 182 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.216 182 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.216 182 G C 1.321 176.266 174.900 0.074 0.000 1.171 182 G CA 1.148 46.385 45.100 0.229 0.000 0.775 182 G HN 0.751 nan 8.290 nan 0.000 0.543 183 K N 0.962 121.184 120.400 -0.296 0.000 2.032 183 K HA -0.095 4.222 4.320 -0.005 0.000 0.209 183 K C 2.219 178.643 176.600 -0.293 0.000 1.048 183 K CA 1.677 57.499 56.287 -0.774 0.000 0.927 183 K CB -0.330 31.770 32.500 -0.666 0.000 0.712 183 K HN 0.201 nan 8.250 nan 0.000 0.441 184 N N -0.696 117.948 118.700 -0.093 0.000 2.270 184 N HA -0.127 4.610 4.740 -0.005 0.000 0.181 184 N C 1.573 177.108 175.510 0.042 0.000 1.016 184 N CA 0.915 53.953 53.050 -0.019 0.000 0.870 184 N CB -0.295 38.200 38.487 0.014 0.000 0.979 184 N HN 0.259 nan 8.380 nan 0.000 0.431 185 Y N 1.380 121.679 120.300 -0.001 0.000 2.145 185 Y HA -0.116 4.433 4.550 -0.001 0.000 0.286 185 Y C 2.451 178.353 175.900 0.003 0.000 1.145 185 Y CA 1.759 59.880 58.100 0.036 0.000 1.148 185 Y CB -0.569 37.943 38.460 0.087 0.000 0.981 185 Y HN 0.068 nan 8.280 nan 0.000 0.507 186 G N -0.363 108.537 108.800 0.168 0.000 2.422 186 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.218 186 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.218 186 G C 1.863 176.809 174.900 0.077 0.000 1.146 186 G CA 0.595 45.759 45.100 0.107 0.000 0.769 186 G HN 0.152 nan 8.290 nan 0.000 0.547 187 R N 0.227 120.747 120.500 0.034 0.000 2.080 187 R HA -0.068 4.269 4.340 -0.005 0.000 0.236 187 R C 2.778 179.122 176.300 0.074 0.000 1.137 187 R CA 1.428 57.564 56.100 0.060 0.000 0.943 187 R CB -1.010 29.297 30.300 0.011 0.000 0.846 187 R HN 0.310 nan 8.270 nan 0.000 0.431 188 V N 0.508 120.423 119.914 0.002 0.000 2.343 188 V HA -0.225 3.892 4.120 -0.005 0.000 0.247 188 V C 2.604 178.696 176.094 -0.003 0.000 1.051 188 V CA 1.667 63.948 62.300 -0.033 0.000 1.036 188 V CB -0.497 31.247 31.823 -0.132 0.000 0.654 188 V HN 0.080 nan 8.190 nan 0.000 0.451 189 V N -0.768 119.155 119.914 0.016 0.000 2.287 189 V HA -0.316 3.801 4.120 -0.005 0.000 0.248 189 V C 2.233 178.387 176.094 0.098 0.000 1.053 189 V CA 2.610 64.945 62.300 0.058 0.000 1.027 189 V CB -0.863 30.961 31.823 0.002 0.000 0.646 189 V HN 0.644 nan 8.190 nan 0.000 0.447 190 Y N 1.399 121.701 120.300 0.005 0.000 2.097 190 Y HA -0.228 4.319 4.550 -0.005 0.000 0.282 190 Y C 2.630 178.533 175.900 0.006 0.000 1.152 190 Y CA 1.987 60.093 58.100 0.011 0.000 1.136 190 Y CB -0.370 38.097 38.460 0.012 0.000 0.975 190 Y HN 0.267 nan 8.280 nan 0.000 0.498 191 E N 0.334 120.446 120.200 -0.146 0.000 2.058 191 E HA -0.210 4.137 4.350 -0.005 0.000 0.194 191 E C 2.447 178.937 176.600 -0.184 0.000 0.997 191 E CA 1.311 57.572 56.400 -0.233 0.000 0.801 191 E CB -0.890 28.764 29.700 -0.077 0.000 0.746 191 E HN 0.563 nan 8.360 nan 0.000 0.450 192 A N 1.140 123.905 122.820 -0.091 0.000 1.898 192 A HA -0.106 4.211 4.320 -0.005 0.000 0.216 192 A C 2.427 179.970 177.584 -0.067 0.000 1.181 192 A CA 1.027 53.028 52.037 -0.059 0.000 0.620 192 A CB -0.659 18.335 19.000 -0.010 0.000 0.819 192 A HN 0.158 nan 8.150 nan 0.000 0.442 193 L N -0.749 120.439 121.223 -0.059 0.000 2.027 193 L HA -0.165 4.172 4.340 -0.005 0.000 0.206 193 L C 2.651 179.458 176.870 -0.105 0.000 1.074 193 L CA 1.854 56.665 54.840 -0.048 0.000 0.745 193 L CB -0.447 41.618 42.059 0.010 0.000 0.898 193 L HN 0.447 nan 8.230 nan 0.000 0.433 194 K N 0.417 120.692 120.400 -0.209 0.000 2.063 194 K HA -0.159 4.158 4.320 -0.005 0.000 0.208 194 K C 1.964 178.462 176.600 -0.171 0.000 1.048 194 K CA 1.459 57.602 56.287 -0.241 0.000 0.928 194 K CB -0.298 31.900 32.500 -0.503 0.000 0.713 194 K HN 0.343 nan 8.250 nan 0.000 0.442 195 G N -0.793 107.906 108.800 -0.168 0.000 2.498 195 G HA2 -0.063 3.895 3.960 -0.005 0.000 0.219 195 G HA3 -0.063 3.895 3.960 -0.005 0.000 0.219 195 G C 0.903 175.744 174.900 -0.097 0.000 1.119 195 G CA 0.912 45.936 45.100 -0.126 0.000 0.766 195 G HN 0.570 nan 8.290 nan 0.000 0.552 196 G N -1.343 107.406 108.800 -0.085 0.000 2.559 196 G HA2 -0.127 3.830 3.960 -0.005 0.000 0.202 196 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.202 196 G C 0.219 175.085 174.900 -0.056 0.000 0.992 196 G CA -0.286 44.773 45.100 -0.068 0.000 0.764 196 G HN 0.322 nan 8.290 nan 0.000 0.525 197 L N 1.121 122.317 121.223 -0.044 0.000 2.418 197 L HA 0.407 4.744 4.340 -0.005 0.000 0.265 197 L C 0.944 177.777 176.870 -0.061 0.000 1.143 197 L CA -0.780 54.049 54.840 -0.018 0.000 0.809 197 L CB 0.714 42.787 42.059 0.023 0.000 1.124 197 L HN -0.042 nan 8.230 nan 0.000 0.456 198 D N 0.945 121.281 120.400 -0.107 0.000 2.213 198 D HA 0.065 4.702 4.640 -0.005 0.000 0.205 198 D C -0.167 175.886 176.300 -0.412 0.000 0.961 198 D CA 1.460 55.263 54.000 -0.329 0.000 0.853 198 D CB 0.352 40.851 40.800 -0.502 0.000 0.967 198 D HN 0.117 nan 8.370 nan 0.000 0.496 199 F N -0.562 119.417 119.950 0.049 0.000 2.613 199 F HA 0.434 4.959 4.527 -0.004 0.000 0.314 199 F C 0.157 175.907 175.800 -0.083 0.000 1.075 199 F CA -1.071 56.942 58.000 0.022 0.000 0.945 199 F CB 1.693 40.744 39.000 0.085 0.000 1.310 199 F HN -0.425 nan 8.300 nan 0.000 0.467 203 D N 0.957 121.482 120.400 0.208 0.000 2.313 203 D HA 0.026 4.663 4.640 -0.005 0.000 0.247 203 D C 1.434 177.732 176.300 -0.003 0.000 1.094 203 D CA -0.111 53.936 54.000 0.078 0.000 0.925 203 D CB 1.218 42.072 40.800 0.090 0.000 1.188 203 D HN 0.404 nan 8.370 nan 0.000 0.430 204 E N 2.517 122.615 120.200 -0.170 0.000 2.233 204 E HA -0.273 4.074 4.350 -0.005 0.000 0.199 204 E C 0.608 177.125 176.600 -0.138 0.000 1.004 204 E CA 1.351 57.572 56.400 -0.298 0.000 0.819 204 E CB -0.370 28.811 29.700 -0.865 0.000 0.738 204 E HN 0.477 nan 8.360 nan 0.000 0.478 205 N N 0.753 119.418 118.700 -0.060 0.000 2.280 205 N HA 0.042 4.779 4.740 -0.005 0.000 0.192 205 N C 0.190 175.745 175.510 0.074 0.000 1.109 205 N CA -0.195 52.858 53.050 0.004 0.000 0.855 205 N CB 0.160 38.659 38.487 0.021 0.000 0.974 205 N HN 0.063 nan 8.380 nan 0.000 0.482 206 I N 1.762 122.388 120.570 0.093 0.000 2.322 206 I HA 0.185 4.352 4.170 -0.005 0.000 0.292 206 I C 0.209 176.365 176.117 0.065 0.000 1.060 206 I CA 0.082 61.461 61.300 0.132 0.000 1.309 206 I CB 0.031 38.124 38.000 0.155 0.000 1.415 206 I HN 0.183 nan 8.210 nan 0.000 0.492 207 N N 3.332 122.056 118.700 0.039 0.000 3.458 207 N HA 0.129 4.866 4.740 -0.005 0.000 0.228 207 N C -0.349 175.176 175.510 0.026 0.000 1.248 207 N CA -0.299 52.760 53.050 0.015 0.000 1.187 207 N CB 0.683 39.151 38.487 -0.031 0.000 1.130 207 N HN 0.415 nan 8.380 nan 0.000 0.812 208 S N 0.424 116.108 115.700 -0.026 0.000 2.653 208 S HA 0.408 4.875 4.470 -0.005 0.000 0.268 208 S C -1.941 172.574 174.600 -0.142 0.000 1.153 208 S CA -0.374 57.823 58.200 -0.005 0.000 1.036 208 S CB 0.998 64.288 63.200 0.149 0.000 1.103 208 S HN 0.255 nan 8.310 nan 0.000 0.466 209 Q N 3.267 122.860 119.800 -0.345 0.000 2.544 209 Q HA 0.502 4.839 4.340 -0.005 0.000 0.291 209 Q C -2.091 173.620 176.000 -0.482 0.000 1.068 209 Q CA -1.880 53.634 55.803 -0.481 0.000 0.785 209 Q CB 1.561 29.790 28.738 -0.849 0.000 1.481 209 Q HN 0.248 nan 8.270 nan 0.000 0.430 210 P HA -0.223 nan 4.420 nan 0.000 0.218 210 P C 0.594 177.844 177.300 -0.083 0.000 1.154 210 P CA 1.579 64.604 63.100 -0.125 0.000 0.872 210 P CB 0.027 31.723 31.700 -0.006 0.000 0.790 211 F N -2.794 117.179 119.950 0.037 0.000 2.407 211 F HA 0.239 4.767 4.527 0.002 0.000 0.299 211 F C 1.026 176.856 175.800 0.050 0.000 1.097 211 F CA 0.236 58.262 58.000 0.043 0.000 1.422 211 F CB -0.599 38.430 39.000 0.049 0.000 1.067 211 F HN -0.160 nan 8.300 nan 0.000 0.539 212 M N 1.159 120.621 119.600 -0.230 0.000 2.331 212 M HA 0.323 4.800 4.480 -0.005 0.000 0.249 212 M C -1.399 174.801 176.300 -0.168 0.000 1.010 212 M CA -0.539 54.722 55.300 -0.064 0.000 0.939 212 M CB 1.147 33.833 32.600 0.143 0.000 2.126 212 M HN -0.172 nan 8.290 nan 0.000 0.472 213 R N 3.062 123.510 120.500 -0.087 0.000 2.546 213 R HA 0.373 4.710 4.340 -0.005 0.000 0.266 213 R C 0.983 177.272 176.300 -0.020 0.000 1.086 213 R CA -0.229 55.829 56.100 -0.071 0.000 1.160 213 R CB 0.369 30.594 30.300 -0.125 0.000 1.138 213 R HN 0.956 nan 8.270 nan 0.000 0.567 214 W N 1.707 122.932 121.300 -0.125 0.000 2.418 214 W HA -0.023 4.622 4.660 -0.025 0.000 0.292 214 W C 1.081 177.505 176.519 -0.159 0.000 1.213 214 W CA 0.358 57.620 57.345 -0.139 0.000 1.283 214 W CB -0.518 28.785 29.460 -0.262 0.000 1.119 214 W HN 0.425 nan 8.180 nan 0.000 0.542 215 R N 1.169 121.138 120.500 -0.885 0.000 2.096 215 R HA -0.150 4.187 4.340 -0.005 0.000 0.235 215 R C 2.058 178.277 176.300 -0.134 0.000 1.127 215 R CA 2.250 57.930 56.100 -0.701 0.000 0.968 215 R CB -0.295 29.399 30.300 -1.010 0.000 0.861 215 R HN 0.214 nan 8.270 nan 0.000 0.440 216 E N 0.217 120.362 120.200 -0.093 0.000 2.077 216 E HA -0.175 4.172 4.350 -0.005 0.000 0.193 216 E C 1.975 178.721 176.600 0.244 0.000 0.989 216 E CA 1.030 57.469 56.400 0.066 0.000 0.800 216 E CB -0.127 29.692 29.700 0.199 0.000 0.746 216 E HN 0.205 nan 8.360 nan 0.000 0.452 217 R N -0.427 120.229 120.500 0.260 0.000 2.081 217 R HA -0.161 4.176 4.340 -0.005 0.000 0.235 217 R C 1.823 178.339 176.300 0.361 0.000 1.131 217 R CA 1.230 57.507 56.100 0.294 0.000 0.960 217 R CB -0.191 30.224 30.300 0.192 0.000 0.856 217 R HN 0.191 nan 8.270 nan 0.000 0.436 218 Y N 0.433 120.826 120.300 0.154 0.000 2.145 218 Y HA -0.212 4.340 4.550 0.003 0.000 0.286 218 Y C 2.154 178.058 175.900 0.007 0.000 1.145 218 Y CA 0.796 58.968 58.100 0.120 0.000 1.148 218 Y CB -0.534 38.058 38.460 0.219 0.000 0.981 218 Y HN 0.067 nan 8.280 nan 0.000 0.507 219 L N -1.460 119.854 121.223 0.152 0.000 2.017 219 L HA -0.221 4.116 4.340 -0.005 0.000 0.208 219 L C 2.251 179.079 176.870 -0.070 0.000 1.073 219 L CA 1.754 56.563 54.840 -0.051 0.000 0.745 219 L CB -1.670 40.270 42.059 -0.197 0.000 0.894 219 L HN 0.134 nan 8.230 nan 0.000 0.432 220 F N -0.056 119.933 119.950 0.066 0.000 2.186 220 F HA -0.141 4.383 4.527 -0.005 0.000 0.299 220 F C 2.621 178.434 175.800 0.022 0.000 1.090 220 F CA 1.277 59.302 58.000 0.041 0.000 1.307 220 F CB -1.242 37.792 39.000 0.057 0.000 1.019 220 F HN 0.057 nan 8.300 nan 0.000 0.489 221 T N -0.011 114.660 114.554 0.196 0.000 2.746 221 T HA -0.190 4.157 4.350 -0.005 0.000 0.267 221 T C 2.146 176.870 174.700 0.040 0.000 1.039 221 T CA 1.278 63.403 62.100 0.041 0.000 1.142 221 T CB -0.164 68.648 68.868 -0.093 0.000 0.866 221 T HN 0.022 nan 8.240 nan 0.000 0.444 222 M N 0.918 120.538 119.600 0.035 0.000 2.213 222 M HA -0.027 4.450 4.480 -0.005 0.000 0.263 222 M C 2.289 178.609 176.300 0.033 0.000 1.062 222 M CA 1.284 56.597 55.300 0.021 0.000 1.105 222 M CB -1.048 31.538 32.600 -0.024 0.000 1.385 222 M HN 0.229 nan 8.290 nan 0.000 0.417 223 E N 0.788 121.012 120.200 0.040 0.000 2.051 223 E HA -0.112 4.235 4.350 -0.005 0.000 0.192 223 E C 1.928 178.551 176.600 0.038 0.000 0.991 223 E CA 2.085 58.507 56.400 0.036 0.000 0.799 223 E CB -0.276 29.461 29.700 0.062 0.000 0.748 223 E HN 0.361 nan 8.360 nan 0.000 0.449 224 A N 0.164 123.025 122.820 0.070 0.000 1.902 224 A HA -0.127 4.190 4.320 -0.005 0.000 0.217 224 A C 2.562 180.249 177.584 0.171 0.000 1.181 224 A CA 1.654 53.757 52.037 0.111 0.000 0.623 224 A CB -0.835 18.254 19.000 0.149 0.000 0.818 224 A HN 0.211 nan 8.150 nan 0.000 0.443 225 V N 1.014 121.001 119.914 0.121 0.000 2.295 225 V HA -0.272 3.845 4.120 -0.005 0.000 0.246 225 V C 2.323 178.480 176.094 0.106 0.000 1.049 225 V CA 2.183 64.556 62.300 0.122 0.000 1.024 225 V CB -0.829 31.060 31.823 0.111 0.000 0.648 225 V HN 0.589 nan 8.190 nan 0.000 0.447 226 N N -0.227 118.520 118.700 0.079 0.000 2.216 226 N HA -0.120 4.617 4.740 -0.005 0.000 0.183 226 N C 1.880 177.434 175.510 0.073 0.000 1.017 226 N CA 1.039 54.126 53.050 0.061 0.000 0.861 226 N CB -0.129 38.381 38.487 0.037 0.000 0.986 226 N HN 0.510 nan 8.380 nan 0.000 0.428 227 K N 1.128 121.576 120.400 0.080 0.000 2.026 227 K HA -0.041 4.276 4.320 -0.005 0.000 0.208 227 K C 2.116 178.859 176.600 0.238 0.000 1.048 227 K CA 1.121 57.469 56.287 0.101 0.000 0.929 227 K CB -0.133 32.334 32.500 -0.055 0.000 0.713 227 K HN 0.089 nan 8.250 nan 0.000 0.439 228 A N 0.990 123.989 122.820 0.299 0.000 1.908 228 A HA -0.205 4.112 4.320 -0.005 0.000 0.218 228 A C 2.264 179.904 177.584 0.093 0.000 1.181 228 A CA 2.146 54.299 52.037 0.194 0.000 0.627 228 A CB -0.734 18.345 19.000 0.132 0.000 0.818 228 A HN 0.299 nan 8.150 nan 0.000 0.445 229 S N -0.422 115.326 115.700 0.080 0.000 2.359 229 S HA -0.085 4.382 4.470 -0.005 0.000 0.224 229 S C 2.189 176.815 174.600 0.044 0.000 1.035 229 S CA 1.704 59.931 58.200 0.045 0.000 1.018 229 S CB -0.505 62.721 63.200 0.043 0.000 0.876 229 S HN 0.863 nan 8.310 nan 0.000 0.448 230 A N 0.847 123.701 122.820 0.057 0.000 1.972 230 A HA 0.237 4.554 4.320 -0.005 0.000 0.219 230 A C 2.309 179.925 177.584 0.052 0.000 1.169 230 A CA 1.730 53.796 52.037 0.049 0.000 0.635 230 A CB -1.024 18.006 19.000 0.049 0.000 0.810 230 A HN 0.738 nan 8.150 nan 0.000 0.446 231 A N -0.773 122.091 122.820 0.074 0.000 2.067 231 A HA 0.081 4.398 4.320 -0.005 0.000 0.217 231 A C 2.184 179.784 177.584 0.025 0.000 1.156 231 A CA 2.038 54.113 52.037 0.063 0.000 0.683 231 A CB -0.588 18.472 19.000 0.100 0.000 0.808 231 A HN 0.711 nan 8.150 nan 0.000 0.455 232 T N -6.031 108.532 114.554 0.015 0.000 2.978 232 T HA 0.416 4.763 4.350 -0.005 0.000 0.248 232 T C 1.392 176.090 174.700 -0.004 0.000 1.018 232 T CA 1.134 63.232 62.100 -0.004 0.000 1.026 232 T CB 0.172 69.028 68.868 -0.020 0.000 1.032 232 T HN 1.616 nan 8.240 nan 0.000 0.485 233 G N 1.322 110.124 108.800 0.004 0.000 2.147 233 G HA2 -0.192 3.765 3.960 -0.005 0.000 0.244 233 G HA3 -0.192 3.765 3.960 -0.005 0.000 0.244 233 G C -0.317 174.579 174.900 -0.008 0.000 1.005 233 G CA 0.205 45.306 45.100 0.002 0.000 0.713 233 G HN 0.683 nan 8.290 nan 0.000 0.515 234 E N -1.162 119.029 120.200 -0.016 0.000 2.281 234 E HA 0.587 4.934 4.350 -0.005 0.000 0.262 234 E C -0.102 176.479 176.600 -0.033 0.000 0.933 234 E CA -1.078 55.300 56.400 -0.036 0.000 0.809 234 E CB 2.424 32.089 29.700 -0.059 0.000 1.242 234 E HN 0.055 nan 8.360 nan 0.000 0.418 235 V N 3.022 122.905 119.914 -0.051 0.000 2.488 235 V HA 0.158 4.275 4.120 -0.005 0.000 0.277 235 V C 0.097 176.151 176.094 -0.068 0.000 1.046 235 V CA -0.014 62.264 62.300 -0.037 0.000 0.986 235 V CB 0.583 32.384 31.823 -0.036 0.000 0.989 235 V HN 0.474 nan 8.190 nan 0.000 0.475 236 K N 2.869 123.258 120.400 -0.018 0.000 2.350 236 K HA 0.868 5.185 4.320 -0.005 0.000 0.241 236 K C 0.007 176.666 176.600 0.099 0.000 0.994 236 K CA -0.501 55.777 56.287 -0.015 0.000 0.839 236 K CB 2.435 34.950 32.500 0.024 0.000 1.244 236 K HN 0.844 nan 8.250 nan 0.000 0.443 237 G N -0.149 108.783 108.800 0.220 0.000 2.677 237 G HA2 0.438 4.395 3.960 -0.005 0.000 0.291 237 G HA3 0.438 4.395 3.960 -0.005 0.000 0.291 237 G C -2.083 173.116 174.900 0.499 0.000 1.435 237 G CA -0.409 44.938 45.100 0.412 0.000 0.826 237 G HN 0.600 nan 8.290 nan 0.000 0.491 238 H N -0.354 118.881 119.070 0.277 0.000 2.759 238 H HA 0.565 5.117 4.556 -0.006 0.000 0.354 238 H C -1.201 174.245 175.328 0.198 0.000 1.074 238 H CA -0.784 55.376 56.048 0.186 0.000 1.226 238 H CB 1.099 30.933 29.762 0.121 0.000 1.648 238 H HN 0.363 nan 8.280 nan 0.000 0.529 239 Y N 5.452 125.478 120.300 -0.458 0.000 2.674 239 Y HA 0.129 4.675 4.550 -0.006 0.000 0.354 239 Y C 0.167 175.873 175.900 -0.322 0.000 1.089 239 Y CA -0.621 57.248 58.100 -0.385 0.000 1.444 239 Y CB -0.617 37.569 38.460 -0.456 0.000 1.187 239 Y HN 0.445 nan 8.280 nan 0.000 0.523 240 L N 4.061 125.260 121.223 -0.039 0.000 2.319 240 L HA 0.192 4.529 4.340 -0.005 0.000 0.280 240 L C 0.754 177.584 176.870 -0.066 0.000 1.099 240 L CA 0.009 54.755 54.840 -0.156 0.000 0.828 240 L CB 0.459 42.187 42.059 -0.551 0.000 1.150 240 L HN 0.602 nan 8.230 nan 0.000 0.442 241 N N 2.253 120.969 118.700 0.027 0.000 2.406 241 N HA 0.147 4.884 4.740 -0.005 0.000 0.251 241 N C 0.697 176.262 175.510 0.092 0.000 1.069 241 N CA -0.455 52.631 53.050 0.060 0.000 0.947 241 N CB 1.144 39.668 38.487 0.061 0.000 1.111 241 N HN 0.523 nan 8.380 nan 0.000 0.497 242 V N 0.721 120.644 119.914 0.015 0.000 3.596 242 V HA 0.157 4.275 4.120 -0.005 0.000 0.289 242 V C 0.647 176.649 176.094 -0.153 0.000 1.336 242 V CA -0.187 62.072 62.300 -0.069 0.000 1.137 242 V CB -0.409 31.338 31.823 -0.127 0.000 0.966 242 V HN 0.424 nan 8.190 nan 0.000 0.428 243 T N 3.086 117.578 114.554 -0.102 0.000 2.908 243 T HA 0.544 4.891 4.350 -0.005 0.000 0.301 243 T C 0.188 174.798 174.700 -0.150 0.000 1.019 243 T CA 1.131 63.163 62.100 -0.112 0.000 1.152 243 T CB 0.583 69.410 68.868 -0.067 0.000 0.966 243 T HN 1.092 nan 8.240 nan 0.000 0.540 244 A N 2.036 124.758 122.820 -0.162 0.000 2.588 244 A HA 0.822 5.139 4.320 -0.005 0.000 0.290 244 A C 1.028 178.532 177.584 -0.133 0.000 1.136 244 A CA -0.218 51.717 52.037 -0.170 0.000 0.681 244 A CB 0.343 19.200 19.000 -0.239 0.000 1.282 244 A HN 0.763 nan 8.150 nan 0.000 0.421 245 A N -0.327 122.426 122.820 -0.113 0.000 1.930 245 A HA 0.346 4.663 4.320 -0.005 0.000 0.217 245 A C 1.323 178.855 177.584 -0.088 0.000 1.175 245 A CA 2.389 54.374 52.037 -0.086 0.000 0.627 245 A CB -0.764 18.195 19.000 -0.068 0.000 0.815 245 A HN 1.918 nan 8.150 nan 0.000 0.443 246 T N -5.437 109.058 114.554 -0.098 0.000 2.942 246 T HA 0.512 4.859 4.350 -0.005 0.000 0.289 246 T C 0.630 175.257 174.700 -0.121 0.000 1.044 246 T CA -0.135 61.912 62.100 -0.088 0.000 1.023 246 T CB 1.341 70.172 68.868 -0.060 0.000 1.123 246 T HN -0.004 nan 8.240 nan 0.000 0.512 247 M N 0.636 120.168 119.600 -0.113 0.000 2.117 247 M HA 0.029 4.506 4.480 -0.005 0.000 0.262 247 M C 1.853 178.078 176.300 -0.126 0.000 1.065 247 M CA 1.765 56.957 55.300 -0.179 0.000 1.114 247 M CB -0.968 31.554 32.600 -0.129 0.000 1.361 247 M HN 0.811 nan 8.290 nan 0.000 0.408 248 E N -0.299 119.901 120.200 0.000 0.000 2.077 248 E HA -0.218 4.129 4.350 -0.005 0.000 0.193 248 E C 1.976 178.573 176.600 -0.004 0.000 0.989 248 E CA 1.481 57.925 56.400 0.073 0.000 0.800 248 E CB -0.298 29.427 29.700 0.043 0.000 0.746 248 E HN 0.500 nan 8.360 nan 0.000 0.452 249 E N 0.064 120.213 120.200 -0.085 0.000 2.106 249 E HA -0.083 4.264 4.350 -0.005 0.000 0.192 249 E C 1.821 178.262 176.600 -0.265 0.000 0.984 249 E CA 1.121 57.425 56.400 -0.160 0.000 0.806 249 E CB -0.069 29.534 29.700 -0.163 0.000 0.750 249 E HN 0.253 nan 8.360 nan 0.000 0.458 250 M N -0.909 118.531 119.600 -0.268 0.000 2.117 250 M HA -0.163 4.314 4.480 -0.005 0.000 0.262 250 M C 1.766 177.859 176.300 -0.344 0.000 1.065 250 M CA 1.275 56.368 55.300 -0.345 0.000 1.114 250 M CB -0.403 31.969 32.600 -0.379 0.000 1.361 250 M HN 0.167 nan 8.290 nan 0.000 0.408 251 Y N 0.426 120.550 120.300 -0.293 0.000 2.165 251 Y HA -0.186 4.354 4.550 -0.017 0.000 0.286 251 Y C 2.685 178.446 175.900 -0.232 0.000 1.155 251 Y CA 1.336 59.247 58.100 -0.315 0.000 1.164 251 Y CB -1.126 37.225 38.460 -0.182 0.000 0.978 251 Y HN 0.233 nan 8.280 nan 0.000 0.513 252 A N 0.147 122.959 122.820 -0.013 0.000 1.908 252 A HA -0.223 4.094 4.320 -0.005 0.000 0.218 252 A C 2.355 179.903 177.584 -0.061 0.000 1.181 252 A CA 1.883 53.915 52.037 -0.008 0.000 0.627 252 A CB -0.529 18.458 19.000 -0.022 0.000 0.818 252 A HN 0.428 nan 8.150 nan 0.000 0.445 253 R N -0.674 119.590 120.500 -0.393 0.000 2.062 253 R HA 0.004 4.341 4.340 -0.005 0.000 0.229 253 R C 2.545 178.875 176.300 0.049 0.000 1.128 253 R CA 1.108 56.913 56.100 -0.492 0.000 0.960 253 R CB -0.493 29.340 30.300 -0.778 0.000 0.855 253 R HN 0.495 nan 8.270 nan 0.000 0.432 254 A N 1.646 124.377 122.820 -0.149 0.000 1.883 254 A HA -0.216 4.101 4.320 -0.005 0.000 0.217 254 A C 1.760 179.359 177.584 0.025 0.000 1.186 254 A CA 1.809 53.675 52.037 -0.284 0.000 0.624 254 A CB -0.731 17.655 19.000 -1.025 0.000 0.822 254 A HN 0.398 nan 8.150 nan 0.000 0.444 255 N N -1.714 117.066 118.700 0.134 0.000 2.244 255 N HA -0.097 4.640 4.740 -0.005 0.000 0.183 255 N C 1.466 177.234 175.510 0.430 0.000 1.016 255 N CA 1.207 54.487 53.050 0.384 0.000 0.866 255 N CB -0.209 38.460 38.487 0.303 0.000 0.980 255 N HN 0.472 nan 8.380 nan 0.000 0.430 256 F N 1.923 122.035 119.950 0.270 0.000 2.146 256 F HA 0.045 4.575 4.527 0.005 0.000 0.298 256 F C 2.215 178.231 175.800 0.360 0.000 1.096 256 F CA 0.790 58.978 58.000 0.313 0.000 1.275 256 F CB -0.692 38.554 39.000 0.409 0.000 1.008 256 F HN -0.032 nan 8.300 nan 0.000 0.480 257 A N 0.343 123.414 122.820 0.419 0.000 1.940 257 A HA -0.232 4.085 4.320 -0.005 0.000 0.219 257 A C 2.419 180.105 177.584 0.169 0.000 1.176 257 A CA 1.809 53.975 52.037 0.215 0.000 0.631 257 A CB -0.835 18.289 19.000 0.205 0.000 0.814 257 A HN 0.368 nan 8.150 nan 0.000 0.446 258 K N -0.059 120.519 120.400 0.298 0.000 2.026 258 K HA -0.199 4.118 4.320 -0.005 0.000 0.208 258 K C 1.880 178.572 176.600 0.153 0.000 1.048 258 K CA 1.880 58.327 56.287 0.266 0.000 0.929 258 K CB -0.273 32.469 32.500 0.405 0.000 0.713 258 K HN 0.648 nan 8.250 nan 0.000 0.439 259 E N 0.455 120.753 120.200 0.164 0.000 2.118 259 E HA -0.162 4.186 4.350 -0.005 0.000 0.195 259 E C 1.945 178.559 176.600 0.022 0.000 0.992 259 E CA 1.128 57.596 56.400 0.114 0.000 0.804 259 E CB -0.056 29.761 29.700 0.194 0.000 0.741 259 E HN 0.317 nan 8.360 nan 0.000 0.458 260 L N -0.545 120.635 121.223 -0.072 0.000 2.552 260 L HA 0.080 4.417 4.340 -0.005 0.000 0.227 260 L C 1.314 178.164 176.870 -0.034 0.000 1.146 260 L CA 0.418 55.191 54.840 -0.112 0.000 0.858 260 L CB -0.124 41.782 42.059 -0.255 0.000 0.969 260 L HN 0.291 nan 8.230 nan 0.000 0.451 261 G N 0.106 108.911 108.800 0.008 0.000 2.137 261 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.237 261 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.237 261 G C 0.307 175.230 174.900 0.037 0.000 1.002 261 G CA 0.370 45.485 45.100 0.025 0.000 0.702 261 G HN 0.309 nan 8.290 nan 0.000 0.515 262 S N -1.218 114.507 115.700 0.042 0.000 2.562 262 S HA 0.382 4.849 4.470 -0.005 0.000 0.281 262 S C 1.564 176.210 174.600 0.076 0.000 1.333 262 S CA 0.376 58.611 58.200 0.059 0.000 1.052 262 S CB 1.559 64.785 63.200 0.042 0.000 0.884 262 S HN 1.191 nan 8.310 nan 0.000 0.506 263 V N 5.763 125.734 119.914 0.096 0.000 3.129 263 V HA 0.402 4.519 4.120 -0.005 0.000 0.259 263 V C 0.503 176.639 176.094 0.069 0.000 1.116 263 V CA 1.075 63.433 62.300 0.097 0.000 1.127 263 V CB -0.552 31.356 31.823 0.141 0.000 0.742 263 V HN 0.755 nan 8.190 nan 0.000 0.474 264 I N -0.141 120.457 120.570 0.048 0.000 2.913 264 I HA 0.474 4.641 4.170 -0.005 0.000 0.302 264 I C -1.215 174.870 176.117 -0.055 0.000 1.246 264 I CA -1.021 60.239 61.300 -0.067 0.000 1.010 264 I CB 2.267 40.127 38.000 -0.232 0.000 1.259 264 I HN 0.164 nan 8.210 nan 0.000 0.434 265 I N 3.396 123.909 120.570 -0.096 0.000 3.174 265 I HA 0.678 4.845 4.170 -0.005 0.000 0.313 265 I C -1.180 174.870 176.117 -0.111 0.000 1.155 265 I CA -0.979 60.284 61.300 -0.061 0.000 0.977 265 I CB 2.242 40.249 38.000 0.011 0.000 1.248 265 I HN 0.689 nan 8.210 nan 0.000 0.453 266 M N 2.962 122.542 119.600 -0.034 0.000 2.550 266 M HA 0.795 5.272 4.480 -0.005 0.000 0.292 266 M C -1.515 174.808 176.300 0.039 0.000 1.221 266 M CA -0.727 54.597 55.300 0.040 0.000 0.873 266 M CB 2.790 35.502 32.600 0.187 0.000 1.727 266 M HN 0.751 nan 8.290 nan 0.000 0.459 267 I N -1.698 118.902 120.570 0.050 0.000 3.042 267 I HA 0.750 4.917 4.170 -0.005 0.000 0.310 267 I C -1.413 174.740 176.117 0.061 0.000 1.117 267 I CA -0.813 60.497 61.300 0.017 0.000 1.003 267 I CB 2.272 40.259 38.000 -0.022 0.000 1.228 267 I HN 0.587 nan 8.210 nan 0.000 0.443 271 V N 2.468 122.398 119.914 0.026 0.000 2.828 271 V HA -0.228 3.889 4.120 -0.005 0.000 0.260 271 V C 2.385 178.453 176.094 -0.043 0.000 1.101 271 V CA 2.286 64.580 62.300 -0.010 0.000 1.123 271 V CB -0.509 31.314 31.823 -0.000 0.000 0.704 271 V HN 0.528 nan 8.190 nan 0.000 0.493 272 I N -1.449 119.096 120.570 -0.042 0.000 2.493 272 I HA 0.316 4.483 4.170 -0.005 0.000 0.254 272 I C 1.080 177.147 176.117 -0.082 0.000 1.160 272 I CA 0.941 62.203 61.300 -0.065 0.000 1.445 272 I CB -0.814 37.145 38.000 -0.070 0.000 1.086 272 I HN 0.351 nan 8.210 nan 0.000 0.433 273 G N -0.105 108.638 108.800 -0.096 0.000 2.619 273 G HA2 -0.216 3.741 3.960 -0.005 0.000 0.686 273 G HA3 -0.216 3.741 3.960 -0.005 0.000 0.686 273 G C -0.301 174.564 174.900 -0.058 0.000 1.256 273 G CA -0.135 44.854 45.100 -0.184 0.000 0.826 273 G HN 0.115 nan 8.290 nan 0.000 0.619 274 Y N 0.377 120.672 120.300 -0.008 0.000 2.128 274 Y HA -0.087 4.461 4.550 -0.004 0.000 0.284 274 Y C 3.382 179.272 175.900 -0.018 0.000 1.154 274 Y CA 2.384 60.477 58.100 -0.012 0.000 1.149 274 Y CB -1.271 37.165 38.460 -0.039 0.000 0.976 274 Y HN 0.628 nan 8.280 nan 0.000 0.505 275 T N 0.146 114.771 114.554 0.118 0.000 2.746 275 T HA -0.174 4.173 4.350 -0.005 0.000 0.267 275 T C 2.241 176.950 174.700 0.016 0.000 1.039 275 T CA 1.490 63.623 62.100 0.055 0.000 1.142 275 T CB -0.653 68.230 68.868 0.025 0.000 0.866 275 T HN 0.419 nan 8.240 nan 0.000 0.444 276 A N 0.984 123.794 122.820 -0.018 0.000 1.933 276 A HA -0.010 4.307 4.320 -0.005 0.000 0.218 276 A C 2.281 179.837 177.584 -0.046 0.000 1.175 276 A CA 1.142 53.137 52.037 -0.069 0.000 0.628 276 A CB -0.760 18.183 19.000 -0.095 0.000 0.814 276 A HN 0.521 nan 8.150 nan 0.000 0.444 277 I N -0.610 119.969 120.570 0.014 0.000 2.179 277 I HA -0.319 3.848 4.170 -0.005 0.000 0.242 277 I C 2.832 178.976 176.117 0.046 0.000 1.088 277 I CA 1.562 62.885 61.300 0.039 0.000 1.357 277 I CB -0.445 37.616 38.000 0.103 0.000 1.051 277 I HN 0.432 nan 8.210 nan 0.000 0.409 278 Q N 0.005 119.843 119.800 0.062 0.000 2.124 278 Q HA -0.187 4.150 4.340 -0.005 0.000 0.202 278 Q C 2.248 178.282 176.000 0.057 0.000 0.977 278 Q CA 2.114 57.955 55.803 0.062 0.000 0.850 278 Q CB -0.272 28.503 28.738 0.061 0.000 0.901 278 Q HN 0.527 nan 8.270 nan 0.000 0.429 279 T N 0.839 115.414 114.554 0.035 0.000 2.746 279 T HA -0.117 4.230 4.350 -0.005 0.000 0.267 279 T C 1.752 176.499 174.700 0.079 0.000 1.039 279 T CA 1.003 63.131 62.100 0.047 0.000 1.142 279 T CB -0.026 68.825 68.868 -0.030 0.000 0.866 279 T HN 0.158 nan 8.240 nan 0.000 0.444 280 M N 0.942 120.551 119.600 0.014 0.000 2.319 280 M HA 0.191 4.668 4.480 -0.005 0.000 0.265 280 M C 2.725 179.132 176.300 0.179 0.000 1.068 280 M CA 0.713 56.053 55.300 0.067 0.000 1.118 280 M CB -1.426 31.147 32.600 -0.044 0.000 1.395 280 M HN 0.300 nan 8.290 nan 0.000 0.435 281 A N 0.116 123.005 122.820 0.115 0.000 1.898 281 A HA -0.188 4.129 4.320 -0.005 0.000 0.216 281 A C 2.347 180.000 177.584 0.115 0.000 1.181 281 A CA 1.807 53.905 52.037 0.102 0.000 0.620 281 A CB -0.562 18.480 19.000 0.069 0.000 0.819 281 A HN 0.468 nan 8.150 nan 0.000 0.442 282 K N -1.706 118.771 120.400 0.128 0.000 2.025 282 K HA -0.212 4.105 4.320 -0.005 0.000 0.207 282 K C 1.870 178.558 176.600 0.146 0.000 1.049 282 K CA 1.576 57.931 56.287 0.112 0.000 0.933 282 K CB -0.332 32.235 32.500 0.112 0.000 0.714 282 K HN 0.627 nan 8.250 nan 0.000 0.438 283 W N 1.252 122.597 121.300 0.075 0.000 2.335 283 W HA -0.253 4.409 4.660 0.003 0.000 0.311 283 W C 1.963 178.519 176.519 0.062 0.000 1.213 283 W CA 2.590 59.997 57.345 0.104 0.000 1.274 283 W CB -0.413 29.156 29.460 0.182 0.000 1.148 283 W HN 0.198 nan 8.180 nan 0.000 0.498 284 A N 0.473 123.437 122.820 0.240 0.000 1.902 284 A HA -0.225 4.093 4.320 -0.005 0.000 0.217 284 A C 1.931 179.459 177.584 -0.093 0.000 1.181 284 A CA 2.181 54.255 52.037 0.062 0.000 0.623 284 A CB -0.928 18.166 19.000 0.157 0.000 0.818 284 A HN 0.336 nan 8.150 nan 0.000 0.443 285 R N 0.568 121.041 120.500 -0.045 0.000 2.073 285 R HA -0.126 4.211 4.340 -0.005 0.000 0.234 285 R C 1.133 177.364 176.300 -0.115 0.000 1.134 285 R CA 2.159 58.224 56.100 -0.059 0.000 0.952 285 R CB -0.712 29.575 30.300 -0.022 0.000 0.850 285 R HN 0.457 nan 8.270 nan 0.000 0.433 286 D N -0.278 120.026 120.400 -0.159 0.000 2.312 286 D HA -0.053 4.584 4.640 -0.005 0.000 0.211 286 D C 0.322 176.441 176.300 -0.302 0.000 0.964 286 D CA 0.871 54.753 54.000 -0.197 0.000 0.877 286 D CB -0.020 40.669 40.800 -0.184 0.000 0.924 286 D HN 0.337 nan 8.370 nan 0.000 0.515 287 N N 0.926 119.351 118.700 -0.458 0.000 2.238 287 N HA -0.020 4.717 4.740 -0.005 0.000 0.235 287 N C -0.838 174.477 175.510 -0.325 0.000 1.209 287 N CA -0.057 52.686 53.050 -0.513 0.000 0.879 287 N CB 1.168 39.011 38.487 -1.074 0.000 1.136 287 N HN -0.034 nan 8.380 nan 0.000 0.517 288 D N 1.127 121.404 120.400 -0.206 0.000 2.697 288 D HA -0.209 4.428 4.640 -0.005 0.000 0.238 288 D C -0.272 175.983 176.300 -0.075 0.000 1.152 288 D CA 0.845 54.781 54.000 -0.107 0.000 0.666 288 D CB -0.872 39.884 40.800 -0.074 0.000 1.037 288 D HN 0.287 nan 8.370 nan 0.000 0.423 289 M N 0.457 120.011 119.600 -0.076 0.000 2.321 289 M HA 0.442 4.919 4.480 -0.005 0.000 0.315 289 M C -0.729 175.577 176.300 0.009 0.000 1.052 289 M CA -0.636 54.664 55.300 0.001 0.000 0.936 289 M CB 1.621 34.267 32.600 0.077 0.000 1.639 289 M HN 0.053 nan 8.290 nan 0.000 0.433 290 I N 4.672 125.234 120.570 -0.014 0.000 2.496 290 I HA 0.197 4.364 4.170 -0.005 0.000 0.285 290 I C -0.735 175.303 176.117 -0.131 0.000 1.080 290 I CA -0.544 60.712 61.300 -0.073 0.000 1.404 290 I CB 0.667 38.599 38.000 -0.114 0.000 1.403 290 I HN 0.537 nan 8.210 nan 0.000 0.539 291 L N 7.557 128.707 121.223 -0.123 0.000 2.294 291 L HA 0.361 4.698 4.340 -0.005 0.000 0.283 291 L C -0.502 176.236 176.870 -0.220 0.000 1.015 291 L CA -0.220 54.552 54.840 -0.114 0.000 0.831 291 L CB 0.723 42.775 42.059 -0.012 0.000 1.217 291 L HN 0.501 nan 8.230 nan 0.000 0.420 292 H N 4.116 122.927 119.070 -0.431 0.000 2.489 292 H HA 0.568 5.120 4.556 -0.006 0.000 0.322 292 H C -1.254 173.985 175.328 -0.147 0.000 1.091 292 H CA -0.518 55.253 56.048 -0.463 0.000 1.291 292 H CB 1.353 30.586 29.762 -0.882 0.000 1.436 292 H HN 0.649 nan 8.280 nan 0.000 0.480 293 L N 5.910 126.861 121.223 -0.454 0.000 2.295 293 L HA 0.250 4.587 4.340 -0.005 0.000 0.285 293 L C -1.040 175.672 176.870 -0.263 0.000 1.035 293 L CA -0.517 54.188 54.840 -0.226 0.000 0.806 293 L CB 0.945 42.944 42.059 -0.099 0.000 1.214 293 L HN 0.790 nan 8.230 nan 0.000 0.426 294 H N 4.466 123.487 119.070 -0.081 0.000 2.519 294 H HA 0.337 4.891 4.556 -0.004 0.000 0.316 294 H C -0.386 174.900 175.328 -0.070 0.000 1.065 294 H CA -0.860 55.175 56.048 -0.022 0.000 1.264 294 H CB 1.009 30.796 29.762 0.041 0.000 1.413 294 H HN 0.726 nan 8.280 nan 0.000 0.465 295 R N 3.575 123.821 120.500 -0.423 0.000 4.779 295 R HA 0.380 4.717 4.340 -0.005 0.000 0.217 295 R C 0.116 176.299 176.300 -0.195 0.000 1.934 295 R CA -0.248 55.728 56.100 -0.207 0.000 1.623 295 R CB -0.700 29.496 30.300 -0.173 0.000 1.364 295 R HN 0.413 nan 8.270 nan 0.000 0.799 296 A N 0.911 123.769 122.820 0.064 0.000 2.492 296 A HA 0.469 4.786 4.320 -0.005 0.000 0.254 296 A C 1.600 179.195 177.584 0.019 0.000 1.091 296 A CA 0.317 52.436 52.037 0.136 0.000 0.768 296 A CB -0.309 18.811 19.000 0.200 0.000 1.028 296 A HN 0.867 nan 8.150 nan 0.000 0.498 297 G N 2.487 111.261 108.800 -0.043 0.000 2.217 297 G HA2 -0.353 3.604 3.960 -0.005 0.000 0.246 297 G HA3 -0.353 3.604 3.960 -0.005 0.000 0.246 297 G C 1.091 175.866 174.900 -0.207 0.000 0.990 297 G CA 1.022 46.080 45.100 -0.070 0.000 0.627 297 G HN 1.007 nan 8.290 nan 0.000 0.522 298 N N 1.218 119.760 118.700 -0.264 0.000 2.061 298 N HA -0.079 4.658 4.740 -0.005 0.000 0.193 298 N C 2.126 177.126 175.510 -0.850 0.000 1.030 298 N CA 2.456 55.182 53.050 -0.539 0.000 0.856 298 N CB -0.354 37.949 38.487 -0.306 0.000 1.023 298 N HN 0.393 nan 8.380 nan 0.000 0.424 299 S N -1.370 114.039 115.700 -0.485 0.000 2.603 299 S HA -0.030 4.437 4.470 -0.005 0.000 0.229 299 S C 1.625 176.044 174.600 -0.303 0.000 0.972 299 S CA 0.659 58.639 58.200 -0.368 0.000 0.935 299 S CB -0.327 62.724 63.200 -0.250 0.000 0.769 299 S HN 0.411 nan 8.310 nan 0.000 0.536 300 T N 1.363 115.716 114.554 -0.335 0.000 2.833 300 T HA -0.112 4.235 4.350 -0.005 0.000 0.269 300 T C 1.308 175.962 174.700 -0.076 0.000 1.054 300 T CA 1.359 63.363 62.100 -0.160 0.000 1.135 300 T CB -0.195 68.617 68.868 -0.094 0.000 0.869 300 T HN 0.849 nan 8.240 nan 0.000 0.466 301 Y N -1.157 119.151 120.300 0.013 0.000 2.432 301 Y HA 0.485 5.031 4.550 -0.006 0.000 0.252 301 Y C 1.943 177.862 175.900 0.032 0.000 1.097 301 Y CA 0.005 58.118 58.100 0.023 0.000 1.250 301 Y CB -0.288 38.165 38.460 -0.013 0.000 1.245 301 Y HN 0.117 nan 8.280 nan 0.000 0.522 302 S N -0.679 114.964 115.700 -0.096 0.000 2.540 302 S HA 0.210 4.677 4.470 -0.005 0.000 0.218 302 S C 1.619 176.246 174.600 0.046 0.000 0.977 302 S CA -0.104 58.129 58.200 0.054 0.000 0.918 302 S CB 0.135 63.332 63.200 -0.005 0.000 0.806 302 S HN 0.280 nan 8.310 nan 0.000 0.496 303 R N 1.564 122.069 120.500 0.008 0.000 2.100 303 R HA 0.224 4.562 4.340 -0.005 0.000 0.220 303 R C 0.322 176.659 176.300 0.063 0.000 1.091 303 R CA 1.123 57.233 56.100 0.016 0.000 0.986 303 R CB -0.137 30.151 30.300 -0.020 0.000 0.888 303 R HN 0.304 nan 8.270 nan 0.000 0.444 304 Q N 0.528 120.381 119.800 0.089 0.000 2.257 304 Q HA 0.097 4.434 4.340 -0.005 0.000 0.255 304 Q C 0.019 176.100 176.000 0.134 0.000 0.920 304 Q CA -0.072 55.794 55.803 0.104 0.000 0.927 304 Q CB 1.683 30.488 28.738 0.112 0.000 1.229 304 Q HN 0.118 nan 8.270 nan 0.000 0.433 305 K N 2.230 122.702 120.400 0.119 0.000 2.209 305 K HA -0.144 4.173 4.320 -0.005 0.000 0.204 305 K C 1.122 177.807 176.600 0.141 0.000 1.048 305 K CA 1.374 57.739 56.287 0.131 0.000 0.940 305 K CB 0.380 32.942 32.500 0.103 0.000 0.729 305 K HN 0.551 nan 8.250 nan 0.000 0.451 306 N N -0.951 117.834 118.700 0.143 0.000 2.392 306 N HA -0.089 4.648 4.740 -0.005 0.000 0.177 306 N C -0.316 175.349 175.510 0.258 0.000 1.066 306 N CA 0.524 53.668 53.050 0.156 0.000 0.895 306 N CB 0.143 38.701 38.487 0.118 0.000 0.988 306 N HN 0.160 nan 8.380 nan 0.000 0.457 307 H N -1.579 117.590 119.070 0.165 0.000 3.085 307 H HA 0.559 5.112 4.556 -0.005 0.000 0.356 307 H C 0.126 175.606 175.328 0.254 0.000 1.178 307 H CA 0.462 56.648 56.048 0.231 0.000 1.214 307 H CB 1.476 31.356 29.762 0.198 0.000 1.881 307 H HN 0.307 nan 8.280 nan 0.000 0.538 308 G N 2.208 110.972 108.800 -0.059 0.000 2.301 308 G HA2 -0.018 3.939 3.960 -0.005 0.000 0.194 308 G HA3 -0.018 3.939 3.960 -0.005 0.000 0.194 308 G C -1.404 173.550 174.900 0.090 0.000 1.266 308 G CA -0.296 44.817 45.100 0.022 0.000 1.210 308 G HN 0.629 nan 8.290 nan 0.000 0.524 309 M N 1.145 120.834 119.600 0.149 0.000 2.326 309 M HA 0.357 4.834 4.480 -0.005 0.000 0.292 309 M C -0.481 175.920 176.300 0.168 0.000 1.081 309 M CA -0.755 54.597 55.300 0.087 0.000 0.919 309 M CB 2.209 34.736 32.600 -0.121 0.000 1.634 309 M HN 0.587 nan 8.290 nan 0.000 0.451 310 N N 1.410 120.174 118.700 0.106 0.000 2.518 310 N HA 0.076 4.813 4.740 -0.005 0.000 0.266 310 N C 0.294 175.854 175.510 0.083 0.000 1.196 310 N CA 0.168 53.313 53.050 0.158 0.000 0.947 310 N CB 0.907 39.504 38.487 0.184 0.000 1.098 310 N HN 0.678 nan 8.380 nan 0.000 0.450 311 F N 4.709 124.591 119.950 -0.113 0.000 2.250 311 F HA -0.141 4.383 4.527 -0.006 0.000 0.301 311 F C 2.282 177.808 175.800 -0.457 0.000 1.077 311 F CA 1.388 59.150 58.000 -0.397 0.000 1.348 311 F CB 0.022 38.538 39.000 -0.807 0.000 1.040 311 F HN 0.671 nan 8.300 nan 0.000 0.509 312 R N -0.668 119.645 120.500 -0.313 0.000 2.152 312 R HA -0.100 4.237 4.340 -0.005 0.000 0.232 312 R C 1.920 178.001 176.300 -0.365 0.000 1.117 312 R CA 1.661 57.628 56.100 -0.222 0.000 0.981 312 R CB -1.463 28.944 30.300 0.178 0.000 0.870 312 R HN 0.294 nan 8.270 nan 0.000 0.451 313 V N 1.581 121.234 119.914 -0.434 0.000 2.307 313 V HA -0.206 3.911 4.120 -0.005 0.000 0.245 313 V C 2.249 177.699 176.094 -1.074 0.000 1.045 313 V CA 1.583 63.436 62.300 -0.746 0.000 1.024 313 V CB -0.301 31.076 31.823 -0.743 0.000 0.651 313 V HN 0.184 nan 8.190 nan 0.000 0.449 314 I N -0.714 119.362 120.570 -0.822 0.000 2.315 314 I HA -0.203 3.964 4.170 -0.005 0.000 0.248 314 I C 2.519 178.323 176.117 -0.522 0.000 1.117 314 I CA 1.366 62.334 61.300 -0.554 0.000 1.404 314 I CB -0.823 37.065 38.000 -0.186 0.000 1.071 314 I HN 0.300 nan 8.210 nan 0.000 0.419 315 C N 0.415 119.248 119.300 -0.778 0.000 2.413 315 C HA -0.202 4.255 4.460 -0.005 0.000 0.276 315 C C 2.753 177.595 174.990 -0.246 0.000 1.248 315 C CA 0.910 59.585 59.018 -0.573 0.000 1.742 315 C CB -1.032 26.347 27.740 -0.601 0.000 2.017 315 C HN 0.458 nan 8.230 nan 0.000 0.481 316 K N -0.617 119.678 120.400 -0.174 0.000 2.001 316 K HA -0.151 4.166 4.320 -0.005 0.000 0.208 316 K C 1.961 178.638 176.600 0.129 0.000 1.048 316 K CA 1.598 57.961 56.287 0.126 0.000 0.932 316 K CB -0.278 32.212 32.500 -0.017 0.000 0.715 316 K HN 0.516 nan 8.250 nan 0.000 0.437 317 W N 0.727 121.928 121.300 -0.166 0.000 2.342 317 W HA -0.106 4.551 4.660 -0.005 0.000 0.297 317 W C 1.957 178.346 176.519 -0.217 0.000 1.213 317 W CA 0.719 57.911 57.345 -0.254 0.000 1.251 317 W CB -0.590 28.672 29.460 -0.329 0.000 1.136 317 W HN 0.113 nan 8.180 nan 0.000 0.526 318 M N -0.697 118.926 119.600 0.037 0.000 2.349 318 M HA -0.019 4.458 4.480 -0.005 0.000 0.266 318 M C 2.057 178.320 176.300 -0.062 0.000 1.076 318 M CA 0.987 56.281 55.300 -0.010 0.000 1.126 318 M CB -1.236 31.347 32.600 -0.028 0.000 1.392 318 M HN 0.019 nan 8.290 nan 0.000 0.440 319 R N 0.223 120.653 120.500 -0.117 0.000 2.092 319 R HA -0.058 4.280 4.340 -0.005 0.000 0.231 319 R C 2.025 178.243 176.300 -0.137 0.000 1.119 319 R CA 1.212 57.176 56.100 -0.226 0.000 0.970 319 R CB -0.064 29.920 30.300 -0.527 0.000 0.864 319 R HN 0.306 nan 8.270 nan 0.000 0.440 320 M N -0.305 119.260 119.600 -0.058 0.000 2.086 320 M HA -0.123 4.354 4.480 -0.005 0.000 0.261 320 M C 2.463 178.787 176.300 0.041 0.000 1.067 320 M CA 1.932 57.170 55.300 -0.102 0.000 1.116 320 M CB -0.264 32.044 32.600 -0.487 0.000 1.348 320 M HN 0.214 nan 8.290 nan 0.000 0.407 321 A N -0.379 122.463 122.820 0.036 0.000 1.908 321 A HA 0.028 4.345 4.320 -0.005 0.000 0.218 321 A C 1.865 179.496 177.584 0.079 0.000 1.181 321 A CA 1.858 53.955 52.037 0.101 0.000 0.627 321 A CB -0.913 18.121 19.000 0.058 0.000 0.818 321 A HN 0.706 nan 8.150 nan 0.000 0.445 322 G N -3.009 105.808 108.800 0.029 0.000 2.200 322 G HA2 -0.005 3.952 3.960 -0.005 0.000 0.145 322 G HA3 -0.005 3.952 3.960 -0.005 0.000 0.145 322 G C 0.071 174.970 174.900 -0.003 0.000 1.021 322 G CA -0.021 45.089 45.100 0.016 0.000 0.720 322 G HN 0.692 nan 8.290 nan 0.000 0.494 323 V N 0.976 120.878 119.914 -0.019 0.000 2.811 323 V HA 0.289 4.407 4.120 -0.005 0.000 0.302 323 V C 1.109 177.177 176.094 -0.042 0.000 1.063 323 V CA 0.764 63.045 62.300 -0.031 0.000 1.088 323 V CB 1.376 33.178 31.823 -0.036 0.000 0.982 323 V HN 0.293 nan 8.190 nan 0.000 0.485 324 D N 1.027 121.410 120.400 -0.029 0.000 2.338 324 D HA 0.147 4.784 4.640 -0.005 0.000 0.208 324 D C 0.410 176.789 176.300 0.133 0.000 0.997 324 D CA 0.827 54.845 54.000 0.030 0.000 0.880 324 D CB 0.259 41.090 40.800 0.053 0.000 0.980 324 D HN 0.690 nan 8.370 nan 0.000 0.509 325 H N -0.633 118.338 119.070 -0.165 0.000 2.851 325 H HA 0.576 5.130 4.556 -0.004 0.000 0.372 325 H C -0.875 174.300 175.328 -0.256 0.000 1.158 325 H CA -0.728 55.207 56.048 -0.189 0.000 1.159 325 H CB 3.074 32.752 29.762 -0.140 0.000 1.757 325 H HN -0.127 nan 8.280 nan 0.000 0.546 326 I N 1.598 122.113 120.570 -0.092 0.000 2.752 326 I HA 0.159 4.326 4.170 -0.005 0.000 0.295 326 I C -0.655 175.442 176.117 -0.034 0.000 1.219 326 I CA -0.649 60.605 61.300 -0.076 0.000 1.030 326 I CB 2.301 40.288 38.000 -0.023 0.000 1.259 326 I HN 0.664 nan 8.210 nan 0.000 0.423 327 H N 5.894 124.903 119.070 -0.102 0.000 2.848 327 H HA 0.261 4.814 4.556 -0.005 0.000 0.317 327 H C 0.114 175.396 175.328 -0.076 0.000 1.046 327 H CA 0.452 56.442 56.048 -0.096 0.000 1.470 327 H CB 1.509 31.152 29.762 -0.197 0.000 1.483 327 H HN 0.686 nan 8.280 nan 0.000 0.548 328 A N 3.129 125.979 122.820 0.049 0.000 2.545 328 A HA 0.411 4.728 4.320 -0.005 0.000 0.263 328 A C 0.981 178.725 177.584 0.267 0.000 1.202 328 A CA 0.288 52.421 52.037 0.159 0.000 0.959 328 A CB 0.467 19.446 19.000 -0.036 0.000 1.124 328 A HN 0.941 nan 8.150 nan 0.000 0.543 329 G N -0.586 108.301 108.800 0.144 0.000 2.663 329 G HA2 0.292 4.249 3.960 -0.005 0.000 0.686 329 G HA3 0.292 4.249 3.960 -0.005 0.000 0.686 329 G C -0.328 174.660 174.900 0.147 0.000 1.246 329 G CA -0.360 44.812 45.100 0.121 0.000 0.795 329 G HN 1.409 nan 8.290 nan 0.000 0.627 330 T N -1.293 113.277 114.554 0.027 0.000 2.856 330 T HA 0.670 5.017 4.350 -0.005 0.000 0.283 330 T C 1.294 175.949 174.700 -0.076 0.000 1.008 330 T CA -0.013 62.074 62.100 -0.022 0.000 0.997 330 T CB 2.083 70.914 68.868 -0.062 0.000 0.992 330 T HN 1.145 nan 8.240 nan 0.000 0.454 331 V N 2.095 121.917 119.914 -0.154 0.000 2.379 331 V HA -0.082 4.035 4.120 -0.005 0.000 0.245 331 V C 2.347 178.346 176.094 -0.159 0.000 1.044 331 V CA 1.751 63.892 62.300 -0.266 0.000 1.036 331 V CB -0.336 31.074 31.823 -0.688 0.000 0.664 331 V HN 0.922 nan 8.190 nan 0.000 0.453 332 V N -1.459 118.405 119.914 -0.083 0.000 3.499 332 V HA 0.560 4.677 4.120 -0.005 0.000 0.308 332 V C 0.854 176.997 176.094 0.083 0.000 1.319 332 V CA 0.375 62.694 62.300 0.031 0.000 1.194 332 V CB -0.781 31.085 31.823 0.072 0.000 1.072 332 V HN 0.264 nan 8.190 nan 0.000 0.426 333 G N 1.362 110.132 108.800 -0.049 0.000 2.736 333 G HA2 0.376 4.333 3.960 -0.005 0.000 0.229 333 G HA3 0.376 4.333 3.960 -0.005 0.000 0.229 333 G C 0.612 175.160 174.900 -0.586 0.000 1.380 333 G CA -0.117 44.851 45.100 -0.219 0.000 1.040 333 G HN 0.456 nan 8.290 nan 0.000 0.568 334 K N -1.226 118.660 120.400 -0.857 0.000 2.418 334 K HA 0.205 4.522 4.320 -0.005 0.000 0.195 334 K C 0.169 176.539 176.600 -0.383 0.000 1.035 334 K CA 0.111 55.834 56.287 -0.941 0.000 1.003 334 K CB -0.007 31.997 32.500 -0.827 0.000 0.793 334 K HN 0.059 nan 8.250 nan 0.000 0.494 335 L N 2.286 123.349 121.223 -0.266 0.000 2.334 335 L HA 0.302 4.639 4.340 -0.005 0.000 0.272 335 L C 0.008 176.807 176.870 -0.118 0.000 1.020 335 L CA -0.831 53.906 54.840 -0.173 0.000 0.812 335 L CB 1.245 43.208 42.059 -0.160 0.000 1.264 335 L HN 0.160 nan 8.230 nan 0.000 0.439 336 E N 1.137 121.282 120.200 -0.091 0.000 2.529 336 E HA 0.345 4.692 4.350 -0.005 0.000 0.259 336 E C -0.043 176.542 176.600 -0.025 0.000 0.966 336 E CA 0.524 56.897 56.400 -0.046 0.000 0.937 336 E CB 0.406 30.081 29.700 -0.043 0.000 0.923 336 E HN 0.700 nan 8.360 nan 0.000 0.468 337 G N 4.179 112.969 108.800 -0.015 0.000 2.718 337 G HA2 0.136 4.093 3.960 -0.005 0.000 0.302 337 G HA3 0.136 4.093 3.960 -0.005 0.000 0.302 337 G C -1.354 173.500 174.900 -0.077 0.000 2.393 337 G CA -0.615 44.475 45.100 -0.016 0.000 0.854 337 G HN 0.657 nan 8.290 nan 0.000 0.388 338 D N 3.657 124.015 120.400 -0.069 0.000 2.383 338 D HA 0.335 4.972 4.640 -0.005 0.000 0.252 338 D C -0.017 176.178 176.300 -0.175 0.000 1.166 338 D CA -1.436 52.503 54.000 -0.101 0.000 0.879 338 D CB 1.896 42.660 40.800 -0.060 0.000 1.164 338 D HN 0.140 nan 8.370 nan 0.000 0.462 339 P HA -0.229 nan 4.420 nan 0.000 0.216 339 P C 1.459 178.660 177.300 -0.165 0.000 1.157 339 P CA 1.404 64.339 63.100 -0.275 0.000 0.880 339 P CB 0.148 31.687 31.700 -0.268 0.000 0.791 340 I N -1.014 119.486 120.570 -0.117 0.000 2.286 340 I HA -0.163 4.004 4.170 -0.005 0.000 0.245 340 I C 2.567 178.576 176.117 -0.181 0.000 1.104 340 I CA 1.003 62.240 61.300 -0.104 0.000 1.397 340 I CB -0.535 37.431 38.000 -0.057 0.000 1.072 340 I HN -0.163 nan 8.210 nan 0.000 0.417 341 I N 0.654 121.082 120.570 -0.236 0.000 2.286 341 I HA -0.187 3.980 4.170 -0.005 0.000 0.245 341 I C 2.564 178.180 176.117 -0.835 0.000 1.104 341 I CA 1.624 62.675 61.300 -0.415 0.000 1.397 341 I CB -1.480 36.351 38.000 -0.282 0.000 1.072 341 I HN 0.227 nan 8.210 nan 0.000 0.417 342 T N 0.529 114.722 114.554 -0.602 0.000 2.788 342 T HA -0.192 4.155 4.350 -0.005 0.000 0.268 342 T C 2.076 176.672 174.700 -0.173 0.000 1.044 342 T CA 1.102 62.947 62.100 -0.425 0.000 1.139 342 T CB -0.243 68.537 68.868 -0.147 0.000 0.867 342 T HN 0.259 nan 8.240 nan 0.000 0.454 343 R N 0.462 120.849 120.500 -0.187 0.000 2.091 343 R HA -0.094 4.243 4.340 -0.005 0.000 0.238 343 R C 2.720 179.024 176.300 0.006 0.000 1.136 343 R CA 1.540 57.592 56.100 -0.080 0.000 0.959 343 R CB -0.685 29.562 30.300 -0.087 0.000 0.856 343 R HN 0.467 nan 8.270 nan 0.000 0.437 344 G N 0.358 109.099 108.800 -0.098 0.000 2.440 344 G HA2 -0.247 3.710 3.960 -0.005 0.000 0.218 344 G HA3 -0.247 3.710 3.960 -0.005 0.000 0.218 344 G C 1.089 176.084 174.900 0.159 0.000 1.154 344 G CA 0.583 45.669 45.100 -0.023 0.000 0.767 344 G HN 0.218 nan 8.290 nan 0.000 0.552 345 F N 0.194 120.233 119.950 0.149 0.000 2.069 345 F HA 0.018 4.543 4.527 -0.004 0.000 0.298 345 F C 2.501 178.364 175.800 0.105 0.000 1.113 345 F CA 0.109 58.188 58.000 0.131 0.000 1.214 345 F CB -1.435 37.728 39.000 0.272 0.000 0.978 345 F HN 0.106 nan 8.300 nan 0.000 0.474 346 Y N 0.559 120.985 120.300 0.210 0.000 2.165 346 Y HA -0.208 4.340 4.550 -0.004 0.000 0.286 346 Y C 2.383 178.320 175.900 0.062 0.000 1.155 346 Y CA 1.434 59.598 58.100 0.107 0.000 1.164 346 Y CB -0.808 37.695 38.460 0.071 0.000 0.978 346 Y HN 0.035 nan 8.280 nan 0.000 0.513 347 K N -0.844 119.683 120.400 0.212 0.000 2.057 347 K HA -0.158 4.159 4.320 -0.005 0.000 0.207 347 K C 2.012 178.693 176.600 0.134 0.000 1.049 347 K CA 1.891 58.261 56.287 0.138 0.000 0.931 347 K CB -0.483 32.084 32.500 0.111 0.000 0.714 347 K HN 0.236 nan 8.250 nan 0.000 0.440 348 T N 1.914 116.562 114.554 0.157 0.000 2.759 348 T HA -0.112 4.235 4.350 -0.005 0.000 0.269 348 T C 1.822 176.551 174.700 0.048 0.000 1.042 348 T CA 1.120 63.342 62.100 0.203 0.000 1.140 348 T CB -0.107 68.859 68.868 0.164 0.000 0.864 348 T HN 0.122 nan 8.240 nan 0.000 0.455 349 L N -0.318 120.861 121.223 -0.073 0.000 2.162 349 L HA 0.081 4.418 4.340 -0.005 0.000 0.205 349 L C 2.023 178.745 176.870 -0.247 0.000 1.086 349 L CA 0.487 55.193 54.840 -0.224 0.000 0.778 349 L CB -0.190 41.735 42.059 -0.224 0.000 0.928 349 L HN 0.197 nan 8.230 nan 0.000 0.446 350 L N -0.917 120.229 121.223 -0.128 0.000 2.408 350 L HA 0.199 4.536 4.340 -0.005 0.000 0.215 350 L C 0.542 177.373 176.870 -0.066 0.000 1.081 350 L CA 0.645 55.429 54.840 -0.093 0.000 0.840 350 L CB -0.232 41.817 42.059 -0.015 0.000 1.002 350 L HN 0.045 nan 8.230 nan 0.000 0.468 351 L N 0.937 122.152 121.223 -0.013 0.000 2.375 351 L HA 0.288 4.625 4.340 -0.005 0.000 0.271 351 L C -1.068 175.863 176.870 0.102 0.000 1.107 351 L CA -1.122 53.753 54.840 0.058 0.000 0.806 351 L CB 0.444 42.571 42.059 0.114 0.000 1.146 351 L HN -0.081 nan 8.230 nan 0.000 0.447 352 P HA -0.094 nan 4.420 nan 0.000 0.225 352 P C -0.207 177.249 177.300 0.259 0.000 1.156 352 P CA 0.835 64.037 63.100 0.170 0.000 0.787 352 P CB 0.546 32.304 31.700 0.096 0.000 0.802 353 K N -0.243 120.282 120.400 0.208 0.000 2.525 353 K HA 0.401 4.718 4.320 -0.005 0.000 0.254 353 K C -1.734 174.942 176.600 0.126 0.000 0.934 353 K CA -0.841 55.531 56.287 0.142 0.000 0.802 353 K CB 1.563 34.110 32.500 0.078 0.000 1.295 353 K HN -0.252 nan 8.250 nan 0.000 0.433 354 L N 3.304 124.575 121.223 0.081 0.000 2.295 354 L HA 0.420 4.757 4.340 -0.005 0.000 0.285 354 L C -0.225 176.663 176.870 0.030 0.000 1.035 354 L CA -0.073 54.808 54.840 0.067 0.000 0.806 354 L CB 1.469 43.563 42.059 0.058 0.000 1.214 354 L HN 0.639 nan 8.230 nan 0.000 0.426 355 E N 2.478 122.691 120.200 0.021 0.000 2.191 355 E HA 0.347 4.694 4.350 -0.005 0.000 0.274 355 E C -0.456 176.128 176.600 -0.026 0.000 0.948 355 E CA -1.004 55.396 56.400 0.001 0.000 0.802 355 E CB 1.839 31.535 29.700 -0.006 0.000 1.137 355 E HN 0.322 nan 8.360 nan 0.000 0.397 356 R N 2.814 123.293 120.500 -0.035 0.000 2.502 356 R HA -0.015 4.322 4.340 -0.005 0.000 0.292 356 R C -0.644 175.568 176.300 -0.148 0.000 0.998 356 R CA 0.420 56.465 56.100 -0.091 0.000 1.056 356 R CB 0.184 30.442 30.300 -0.071 0.000 0.939 356 R HN 0.396 nan 8.270 nan 0.000 0.411 357 N N 5.946 124.508 118.700 -0.230 0.000 2.594 357 N HA 0.040 4.777 4.740 -0.005 0.000 0.280 357 N C 0.444 175.703 175.510 -0.418 0.000 1.156 357 N CA -0.463 52.434 53.050 -0.255 0.000 0.831 357 N CB 1.038 39.426 38.487 -0.165 0.000 1.379 357 N HN 0.463 nan 8.380 nan 0.000 0.536 358 L N 2.199 123.091 121.223 -0.552 0.000 2.131 358 L HA -0.081 4.257 4.340 -0.005 0.000 0.210 358 L C 2.092 178.621 176.870 -0.567 0.000 1.092 358 L CA 1.513 55.814 54.840 -0.898 0.000 0.759 358 L CB -0.789 40.481 42.059 -1.315 0.000 0.903 358 L HN 0.651 nan 8.230 nan 0.000 0.435 359 Q N -0.199 119.427 119.800 -0.289 0.000 2.119 359 Q HA -0.185 4.152 4.340 -0.005 0.000 0.201 359 Q C 1.758 177.697 176.000 -0.102 0.000 0.972 359 Q CA 1.237 56.988 55.803 -0.088 0.000 0.847 359 Q CB 0.046 28.752 28.738 -0.053 0.000 0.903 359 Q HN 0.619 nan 8.270 nan 0.000 0.433 360 E N -0.894 119.203 120.200 -0.170 0.000 2.435 360 E HA 0.039 4.386 4.350 -0.005 0.000 0.195 360 E C 0.803 177.297 176.600 -0.178 0.000 1.029 360 E CA 0.348 56.655 56.400 -0.155 0.000 0.865 360 E CB 0.388 30.006 29.700 -0.137 0.000 0.833 360 E HN 0.496 nan 8.360 nan 0.000 0.510 361 G N 1.355 109.966 108.800 -0.314 0.000 2.141 361 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.242 361 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.242 361 G C -0.102 174.529 174.900 -0.449 0.000 0.982 361 G CA -0.300 44.553 45.100 -0.412 0.000 0.662 361 G HN 0.100 nan 8.290 nan 0.000 0.527 362 L N 1.156 122.137 121.223 -0.403 0.000 2.356 362 L HA 0.581 4.918 4.340 -0.005 0.000 0.282 362 L C 1.163 177.808 176.870 -0.374 0.000 1.132 362 L CA -0.285 54.421 54.840 -0.223 0.000 0.923 362 L CB -0.259 41.727 42.059 -0.122 0.000 1.278 362 L HN 0.143 nan 8.230 nan 0.000 0.436 363 F N 2.330 122.118 119.950 -0.269 0.000 2.780 363 F HA 0.139 4.663 4.527 -0.005 0.000 0.299 363 F C 0.406 175.874 175.800 -0.552 0.000 1.146 363 F CA 0.251 57.954 58.000 -0.495 0.000 1.428 363 F CB -0.090 38.432 39.000 -0.797 0.000 1.115 363 F HN 0.183 nan 8.300 nan 0.000 0.583 364 F N -0.777 119.237 119.950 0.108 0.000 2.599 364 F HA 0.321 4.845 4.527 -0.005 0.000 0.311 364 F C -0.110 175.692 175.800 0.004 0.000 1.076 364 F CA -1.794 56.254 58.000 0.079 0.000 0.937 364 F CB 0.857 39.901 39.000 0.073 0.000 1.282 364 F HN -0.343 nan 8.300 nan 0.000 0.460 365 D N 2.472 122.995 120.400 0.204 0.000 2.302 365 D HA 0.402 5.039 4.640 -0.005 0.000 0.248 365 D C -0.637 175.686 176.300 0.038 0.000 1.094 365 D CA 0.241 54.290 54.000 0.082 0.000 0.897 365 D CB 1.807 42.640 40.800 0.055 0.000 1.200 365 D HN 0.451 nan 8.370 nan 0.000 0.429 366 M N 1.583 121.156 119.600 -0.044 0.000 2.284 366 M HA 0.105 4.583 4.480 -0.005 0.000 0.281 366 M C -1.465 174.718 176.300 -0.194 0.000 1.083 366 M CA -0.649 54.551 55.300 -0.167 0.000 0.965 366 M CB 2.377 34.796 32.600 -0.303 0.000 1.717 366 M HN 0.107 nan 8.290 nan 0.000 0.479 367 E N 2.559 122.662 120.200 -0.162 0.000 2.301 367 E HA 0.105 4.452 4.350 -0.005 0.000 0.275 367 E C -0.682 175.842 176.600 -0.128 0.000 1.030 367 E CA 0.070 56.425 56.400 -0.075 0.000 0.852 367 E CB 1.129 30.817 29.700 -0.019 0.000 1.060 367 E HN 0.793 nan 8.360 nan 0.000 0.401 368 W N 0.906 122.204 121.300 -0.004 0.000 3.388 368 W HA 0.203 4.860 4.660 -0.005 0.000 0.324 368 W C 0.937 177.450 176.519 -0.010 0.000 1.250 368 W CA 0.385 57.721 57.345 -0.015 0.000 1.809 368 W CB 0.168 29.616 29.460 -0.020 0.000 1.083 368 W HN 0.794 nan 8.180 nan 0.000 0.685 369 A N 0.260 123.191 122.820 0.186 0.000 2.771 369 A HA -0.337 3.981 4.320 -0.005 0.000 0.294 369 A C 1.294 178.955 177.584 0.127 0.000 1.500 369 A CA 1.190 53.306 52.037 0.132 0.000 0.829 369 A CB -1.943 17.128 19.000 0.119 0.000 0.998 369 A HN 0.653 nan 8.150 nan 0.000 0.526 370 S N -3.021 112.759 115.700 0.133 0.000 3.445 370 S HA -0.223 4.244 4.470 -0.005 0.000 0.319 370 S C 0.392 175.031 174.600 0.065 0.000 1.209 370 S CA 1.192 59.445 58.200 0.088 0.000 0.934 370 S CB -1.922 61.314 63.200 0.060 0.000 0.999 370 S HN 1.090 nan 8.310 nan 0.000 0.582 371 L N 1.111 122.388 121.223 0.090 0.000 2.426 371 L HA 0.245 4.582 4.340 -0.005 0.000 0.271 371 L C 1.362 178.189 176.870 -0.072 0.000 1.169 371 L CA -0.132 54.722 54.840 0.024 0.000 0.836 371 L CB 0.257 42.346 42.059 0.051 0.000 1.112 371 L HN 0.241 nan 8.230 nan 0.000 0.465 372 R N 1.721 122.174 120.500 -0.079 0.000 2.827 372 R HA 0.099 4.436 4.340 -0.005 0.000 0.269 372 R C -0.284 175.904 176.300 -0.187 0.000 1.048 372 R CA -0.161 55.879 56.100 -0.099 0.000 1.173 372 R CB 0.359 30.622 30.300 -0.062 0.000 1.070 372 R HN 0.472 nan 8.270 nan 0.000 0.498 373 K N 0.744 121.048 120.400 -0.161 0.000 2.218 373 K HA 0.210 4.527 4.320 -0.005 0.000 0.276 373 K C -0.598 175.892 176.600 -0.183 0.000 1.022 373 K CA -0.488 55.676 56.287 -0.205 0.000 0.946 373 K CB 1.319 33.737 32.500 -0.137 0.000 1.000 373 K HN 0.158 nan 8.250 nan 0.000 0.468 374 V N 3.687 123.465 119.914 -0.228 0.000 2.509 374 V HA 0.130 4.247 4.120 -0.005 0.000 0.284 374 V C -0.036 175.949 176.094 -0.180 0.000 1.047 374 V CA -0.666 61.523 62.300 -0.184 0.000 0.952 374 V CB 1.286 32.983 31.823 -0.211 0.000 0.988 374 V HN 0.710 nan 8.190 nan 0.000 0.469 375 M N 10.008 129.502 119.600 -0.178 0.000 2.156 375 M HA 0.374 4.851 4.480 -0.005 0.000 0.345 375 M C -2.359 173.781 176.300 -0.268 0.000 1.398 375 M CA -1.870 53.282 55.300 -0.246 0.000 1.148 375 M CB 0.820 33.174 32.600 -0.411 0.000 1.663 375 M HN 0.336 nan 8.290 nan 0.000 0.464 376 P HA 0.101 nan 4.420 nan 0.000 0.271 376 P C -1.193 175.972 177.300 -0.225 0.000 1.216 376 P CA -0.206 62.684 63.100 -0.350 0.000 0.776 376 P CB 0.722 31.960 31.700 -0.769 0.000 0.881 377 V N 2.697 122.495 119.914 -0.193 0.000 2.448 377 V HA 0.556 4.673 4.120 -0.005 0.000 0.295 377 V C 0.301 176.318 176.094 -0.129 0.000 1.025 377 V CA -0.734 61.457 62.300 -0.181 0.000 0.859 377 V CB 1.498 33.133 31.823 -0.314 0.000 0.988 377 V HN 0.718 nan 8.190 nan 0.000 0.431 378 A N 3.749 126.538 122.820 -0.051 0.000 2.273 378 A HA 0.850 5.167 4.320 -0.005 0.000 0.315 378 A C -0.180 177.347 177.584 -0.094 0.000 1.256 378 A CA -0.335 51.702 52.037 -0.000 0.000 0.851 378 A CB 1.244 20.279 19.000 0.057 0.000 1.172 378 A HN 0.826 nan 8.150 nan 0.000 0.508 379 S N 1.658 117.333 115.700 -0.042 0.000 2.556 379 S HA 0.810 5.277 4.470 -0.005 0.000 0.271 379 S C -0.484 174.087 174.600 -0.049 0.000 1.135 379 S CA 0.412 58.583 58.200 -0.048 0.000 0.858 379 S CB 1.515 64.785 63.200 0.116 0.000 1.114 379 S HN 2.624 nan 8.310 nan 0.000 0.468 380 G N 1.303 110.043 108.800 -0.099 0.000 3.435 380 G HA2 0.437 4.395 3.960 -0.005 0.000 0.683 380 G HA3 0.437 4.395 3.960 -0.005 0.000 0.683 380 G C 0.855 175.636 174.900 -0.197 0.000 1.189 380 G CA 0.260 45.285 45.100 -0.126 0.000 1.069 380 G HN 2.158 nan 8.290 nan 0.000 0.508 381 G N 0.545 109.242 108.800 -0.172 0.000 2.258 381 G HA2 -0.022 3.936 3.960 -0.005 0.000 0.274 381 G HA3 -0.022 3.936 3.960 -0.005 0.000 0.274 381 G C 0.697 175.599 174.900 0.003 0.000 1.021 381 G CA 1.304 46.305 45.100 -0.165 0.000 0.798 381 G HN 2.291 nan 8.290 nan 0.000 0.507 382 I N -2.551 118.006 120.570 -0.021 0.000 2.707 382 I HA 0.966 5.133 4.170 -0.005 0.000 0.309 382 I C 0.100 176.364 176.117 0.245 0.000 1.001 382 I CA -1.423 59.908 61.300 0.052 0.000 1.129 382 I CB 1.863 39.785 38.000 -0.131 0.000 1.308 382 I HN 0.361 nan 8.210 nan 0.000 0.466 383 H N 1.843 121.069 119.070 0.260 0.000 3.037 383 H HA 0.786 5.339 4.556 -0.005 0.000 0.355 383 H C -0.924 174.542 175.328 0.230 0.000 1.263 383 H CA -0.920 55.227 56.048 0.165 0.000 1.129 383 H CB 0.913 30.565 29.762 -0.184 0.000 1.861 383 H HN 0.948 nan 8.280 nan 0.000 0.546 384 A N 0.591 123.478 122.820 0.112 0.000 2.520 384 A HA 0.448 4.765 4.320 -0.005 0.000 0.235 384 A C 1.597 179.315 177.584 0.223 0.000 1.065 384 A CA 1.070 53.155 52.037 0.081 0.000 0.764 384 A CB -1.150 17.878 19.000 0.046 0.000 1.002 384 A HN 1.925 nan 8.150 nan 0.000 0.502 385 G N 0.539 109.449 108.800 0.182 0.000 2.493 385 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.206 385 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.206 385 G C 0.864 175.878 174.900 0.191 0.000 1.109 385 G CA 0.553 45.790 45.100 0.229 0.000 0.689 385 G HN 0.715 nan 8.290 nan 0.000 0.516 386 Q N -0.180 119.596 119.800 -0.040 0.000 2.451 386 Q HA 0.325 4.662 4.340 -0.005 0.000 0.206 386 Q C 2.322 178.320 176.000 -0.003 0.000 0.947 386 Q CA 0.780 56.535 55.803 -0.080 0.000 0.937 386 Q CB -0.036 28.599 28.738 -0.171 0.000 1.025 386 Q HN 0.530 nan 8.270 nan 0.000 0.511 387 M N 0.928 120.615 119.600 0.144 0.000 2.113 387 M HA -0.285 4.192 4.480 -0.005 0.000 0.255 387 M C 1.866 178.282 176.300 0.192 0.000 1.073 387 M CA 2.398 57.808 55.300 0.183 0.000 1.091 387 M CB -0.507 32.202 32.600 0.181 0.000 1.309 387 M HN 0.477 nan 8.290 nan 0.000 0.407 388 H N -1.167 117.988 119.070 0.141 0.000 2.387 388 H HA -0.166 4.387 4.556 -0.005 0.000 0.299 388 H C 1.690 177.141 175.328 0.206 0.000 1.099 388 H CA 1.645 57.821 56.048 0.214 0.000 1.315 388 H CB -0.868 28.986 29.762 0.155 0.000 1.380 388 H HN 0.684 nan 8.280 nan 0.000 0.513 389 Q N 1.120 120.724 119.800 -0.326 0.000 2.354 389 Q HA 0.017 4.354 4.340 -0.005 0.000 0.203 389 Q C 2.175 178.225 176.000 0.083 0.000 0.933 389 Q CA 0.646 56.353 55.803 -0.160 0.000 0.901 389 Q CB -0.049 28.583 28.738 -0.177 0.000 1.007 389 Q HN 0.532 nan 8.270 nan 0.000 0.495 390 L N 0.594 121.873 121.223 0.093 0.000 2.017 390 L HA -0.177 4.160 4.340 -0.005 0.000 0.208 390 L C 2.457 179.399 176.870 0.120 0.000 1.073 390 L CA 0.839 55.753 54.840 0.124 0.000 0.745 390 L CB -0.487 41.638 42.059 0.110 0.000 0.894 390 L HN 0.189 nan 8.230 nan 0.000 0.432 391 I N -0.563 120.091 120.570 0.140 0.000 2.226 391 I HA -0.340 3.827 4.170 -0.005 0.000 0.245 391 I C 2.572 178.799 176.117 0.184 0.000 1.100 391 I CA 1.688 63.059 61.300 0.119 0.000 1.374 391 I CB -1.586 36.436 38.000 0.037 0.000 1.057 391 I HN 0.447 nan 8.210 nan 0.000 0.413 392 H N 0.090 119.271 119.070 0.185 0.000 2.387 392 H HA -0.215 4.338 4.556 -0.005 0.000 0.299 392 H C 2.077 177.322 175.328 -0.138 0.000 1.090 392 H CA 1.960 58.019 56.048 0.019 0.000 1.332 392 H CB 0.129 29.728 29.762 -0.270 0.000 1.386 392 H HN 0.260 nan 8.280 nan 0.000 0.516 393 Y N -0.025 120.181 120.300 -0.157 0.000 2.436 393 Y HA 0.070 4.617 4.550 -0.005 0.000 0.288 393 Y C 2.517 178.207 175.900 -0.349 0.000 1.112 393 Y CA 0.412 58.340 58.100 -0.286 0.000 1.220 393 Y CB 0.277 38.627 38.460 -0.183 0.000 1.073 393 Y HN 0.092 nan 8.280 nan 0.000 0.552 394 L N -1.841 119.312 121.223 -0.116 0.000 2.515 394 L HA 0.414 4.751 4.340 -0.005 0.000 0.223 394 L C 1.274 178.108 176.870 -0.060 0.000 1.079 394 L CA 0.387 55.065 54.840 -0.270 0.000 0.857 394 L CB -0.409 41.587 42.059 -0.105 0.000 1.050 394 L HN 0.263 nan 8.230 nan 0.000 0.476 395 G N 1.011 109.805 108.800 -0.011 0.000 2.632 395 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.224 395 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.224 395 G C 0.332 175.261 174.900 0.049 0.000 1.341 395 G CA 0.349 45.465 45.100 0.026 0.000 0.880 395 G HN 0.234 nan 8.290 nan 0.000 0.566 396 E N -0.447 119.781 120.200 0.047 0.000 2.086 396 E HA 0.014 4.361 4.350 -0.005 0.000 0.190 396 E C 0.056 176.690 176.600 0.056 0.000 0.975 396 E CA 0.670 57.095 56.400 0.041 0.000 0.813 396 E CB 0.068 29.786 29.700 0.031 0.000 0.768 396 E HN 0.423 nan 8.360 nan 0.000 0.457 397 D N 1.471 121.911 120.400 0.067 0.000 2.468 397 D HA 0.178 4.815 4.640 -0.005 0.000 0.218 397 D C -0.833 175.503 176.300 0.060 0.000 1.155 397 D CA 0.138 54.166 54.000 0.047 0.000 0.924 397 D CB 1.386 42.205 40.800 0.031 0.000 1.029 397 D HN -0.060 nan 8.370 nan 0.000 0.515 398 V N 1.628 121.573 119.914 0.052 0.000 3.167 398 V HA 0.264 4.381 4.120 -0.005 0.000 0.293 398 V C -1.523 174.589 176.094 0.030 0.000 1.379 398 V CA -0.689 61.646 62.300 0.057 0.000 1.019 398 V CB 2.556 34.495 31.823 0.193 0.000 1.115 398 V HN 0.085 nan 8.190 nan 0.000 0.442 399 V N 6.322 126.237 119.914 0.001 0.000 2.350 399 V HA 0.486 4.603 4.120 -0.005 0.000 0.276 399 V C -0.448 175.662 176.094 0.025 0.000 1.028 399 V CA -0.598 61.736 62.300 0.057 0.000 0.860 399 V CB 1.228 33.110 31.823 0.099 0.000 0.990 399 V HN 0.610 nan 8.190 nan 0.000 0.453 400 L N 5.823 127.065 121.223 0.031 0.000 2.260 400 L HA 0.441 4.778 4.340 -0.005 0.000 0.289 400 L C 0.268 177.021 176.870 -0.194 0.000 1.057 400 L CA 0.274 55.049 54.840 -0.109 0.000 0.811 400 L CB 0.985 43.044 42.059 -0.001 0.000 1.184 400 L HN 0.667 nan 8.230 nan 0.000 0.429 401 Q N 4.280 123.881 119.800 -0.333 0.000 2.333 401 Q HA 0.439 4.777 4.340 -0.005 0.000 0.265 401 Q C -1.329 174.432 176.000 -0.399 0.000 0.989 401 Q CA -0.262 55.407 55.803 -0.224 0.000 0.842 401 Q CB 1.626 30.309 28.738 -0.091 0.000 1.262 401 Q HN 0.357 nan 8.270 nan 0.000 0.451 402 F N 1.208 121.159 119.950 0.001 0.000 2.359 402 F HA 0.327 4.851 4.527 -0.005 0.000 0.370 402 F C 1.048 176.835 175.800 -0.022 0.000 1.077 402 F CA -0.665 57.323 58.000 -0.020 0.000 1.136 402 F CB 1.079 40.068 39.000 -0.018 0.000 1.387 402 F HN 0.740 nan 8.300 nan 0.000 0.468 403 G N 1.589 110.443 108.800 0.091 0.000 2.551 403 G HA2 -0.031 3.926 3.960 -0.005 0.000 0.214 403 G HA3 -0.031 3.926 3.960 -0.005 0.000 0.214 403 G C 1.792 176.735 174.900 0.072 0.000 1.250 403 G CA 0.699 45.836 45.100 0.061 0.000 0.825 403 G HN 0.725 nan 8.290 nan 0.000 0.549 404 G N 0.678 109.507 108.800 0.048 0.000 2.422 404 G HA2 0.068 4.025 3.960 -0.005 0.000 0.218 404 G HA3 0.068 4.025 3.960 -0.005 0.000 0.218 404 G C 1.748 176.656 174.900 0.013 0.000 1.146 404 G CA 1.339 46.471 45.100 0.053 0.000 0.769 404 G HN 0.683 nan 8.290 nan 0.000 0.547 405 G N -0.534 108.213 108.800 -0.087 0.000 2.535 405 G HA2 0.042 3.999 3.960 -0.005 0.000 0.218 405 G HA3 0.042 3.999 3.960 -0.005 0.000 0.218 405 G C 1.514 176.448 174.900 0.057 0.000 1.122 405 G CA 1.715 46.675 45.100 -0.233 0.000 0.769 405 G HN 0.434 nan 8.290 nan 0.000 0.549 406 T N 0.156 114.799 114.554 0.148 0.000 3.205 406 T HA 0.155 4.502 4.350 -0.005 0.000 0.238 406 T C 2.314 177.129 174.700 0.192 0.000 0.974 406 T CA 0.019 62.206 62.100 0.146 0.000 1.246 406 T CB -0.017 68.908 68.868 0.095 0.000 1.007 406 T HN 0.136 nan 8.240 nan 0.000 0.414 407 I N 1.803 122.462 120.570 0.149 0.000 2.493 407 I HA -0.025 4.142 4.170 -0.005 0.000 0.254 407 I C 2.525 178.756 176.117 0.190 0.000 1.160 407 I CA 1.071 62.448 61.300 0.129 0.000 1.445 407 I CB -0.349 37.693 38.000 0.070 0.000 1.086 407 I HN 0.324 nan 8.210 nan 0.000 0.433 408 G N -0.683 108.291 108.800 0.291 0.000 2.848 408 G HA2 -0.147 3.810 3.960 -0.005 0.000 0.208 408 G HA3 -0.147 3.810 3.960 -0.005 0.000 0.208 408 G C 0.712 175.811 174.900 0.331 0.000 1.152 408 G CA -0.108 45.204 45.100 0.353 0.000 0.789 408 G HN 0.361 nan 8.290 nan 0.000 0.531 409 H N 1.747 120.967 119.070 0.250 0.000 2.886 409 H HA 0.069 4.622 4.556 -0.005 0.000 0.329 409 H C -0.956 174.364 175.328 -0.014 0.000 1.044 409 H CA -1.109 54.983 56.048 0.074 0.000 1.456 409 H CB 1.974 31.804 29.762 0.115 0.000 1.464 409 H HN 0.053 nan 8.280 nan 0.000 0.573 410 P HA -0.118 nan 4.420 nan 0.000 0.217 410 P C 0.429 177.722 177.300 -0.013 0.000 1.150 410 P CA 0.952 63.969 63.100 -0.137 0.000 0.832 410 P CB 0.454 32.012 31.700 -0.236 0.000 0.787 411 D N -0.046 120.409 120.400 0.093 0.000 2.324 411 D HA 0.262 4.899 4.640 -0.005 0.000 0.235 411 D C 1.234 177.614 176.300 0.134 0.000 1.095 411 D CA 0.730 54.812 54.000 0.135 0.000 0.871 411 D CB 0.047 40.949 40.800 0.170 0.000 0.906 411 D HN 0.239 nan 8.370 nan 0.000 0.522 412 G N 0.239 109.123 108.800 0.141 0.000 2.555 412 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.686 412 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.686 412 G C 0.691 175.623 174.900 0.054 0.000 1.275 412 G CA -0.639 44.505 45.100 0.074 0.000 0.871 412 G HN 0.117 nan 8.290 nan 0.000 0.603 413 I N 0.342 120.924 120.570 0.020 0.000 2.252 413 I HA -0.171 3.996 4.170 -0.005 0.000 0.245 413 I C 2.980 179.061 176.117 -0.060 0.000 1.102 413 I CA 1.788 63.086 61.300 -0.003 0.000 1.385 413 I CB -0.318 37.678 38.000 -0.007 0.000 1.064 413 I HN 0.667 nan 8.210 nan 0.000 0.414 414 Q N 0.757 120.510 119.800 -0.079 0.000 2.061 414 Q HA -0.229 4.108 4.340 -0.005 0.000 0.204 414 Q C 2.501 178.417 176.000 -0.139 0.000 0.984 414 Q CA 1.930 57.666 55.803 -0.111 0.000 0.846 414 Q CB -0.292 28.381 28.738 -0.108 0.000 0.902 414 Q HN 0.595 nan 8.270 nan 0.000 0.421 415 A N 0.702 123.426 122.820 -0.160 0.000 1.933 415 A HA -0.133 4.184 4.320 -0.005 0.000 0.218 415 A C 2.230 179.486 177.584 -0.547 0.000 1.175 415 A CA 1.691 53.558 52.037 -0.284 0.000 0.628 415 A CB -1.066 17.801 19.000 -0.222 0.000 0.814 415 A HN 0.508 nan 8.150 nan 0.000 0.444 416 G N -0.570 107.940 108.800 -0.482 0.000 2.402 416 G HA2 0.024 3.982 3.960 -0.005 0.000 0.216 416 G HA3 0.024 3.982 3.960 -0.005 0.000 0.216 416 G C 1.758 176.549 174.900 -0.183 0.000 1.162 416 G CA 1.403 46.302 45.100 -0.334 0.000 0.777 416 G HN 0.775 nan 8.290 nan 0.000 0.539 417 A N 0.436 123.173 122.820 -0.138 0.000 1.877 417 A HA -0.023 4.294 4.320 -0.005 0.000 0.216 417 A C 2.547 180.059 177.584 -0.120 0.000 1.186 417 A CA 2.516 54.491 52.037 -0.103 0.000 0.620 417 A CB -1.061 17.890 19.000 -0.082 0.000 0.822 417 A HN 0.297 nan 8.150 nan 0.000 0.443 418 T N 0.577 115.052 114.554 -0.132 0.000 2.684 418 T HA -0.085 4.262 4.350 -0.005 0.000 0.267 418 T C 2.223 176.858 174.700 -0.107 0.000 1.036 418 T CA 1.775 63.810 62.100 -0.109 0.000 1.148 418 T CB -0.592 68.213 68.868 -0.105 0.000 0.863 418 T HN 0.626 nan 8.240 nan 0.000 0.436 419 A N 2.641 125.381 122.820 -0.135 0.000 1.892 419 A HA -0.225 4.092 4.320 -0.005 0.000 0.218 419 A C 2.292 179.811 177.584 -0.108 0.000 1.188 419 A CA 1.786 53.770 52.037 -0.087 0.000 0.631 419 A CB -0.691 18.278 19.000 -0.052 0.000 0.822 419 A HN 0.426 nan 8.150 nan 0.000 0.447 420 N N -0.771 117.814 118.700 -0.191 0.000 2.142 420 N HA -0.142 4.595 4.740 -0.005 0.000 0.186 420 N C 1.884 177.292 175.510 -0.170 0.000 1.023 420 N CA 1.564 54.419 53.050 -0.325 0.000 0.852 420 N CB -0.421 37.740 38.487 -0.542 0.000 0.998 420 N HN 0.503 nan 8.380 nan 0.000 0.424 421 R N 1.215 121.652 120.500 -0.105 0.000 2.073 421 R HA 0.019 4.357 4.340 -0.005 0.000 0.234 421 R C 2.005 178.282 176.300 -0.039 0.000 1.134 421 R CA 0.940 57.008 56.100 -0.054 0.000 0.952 421 R CB -0.711 29.558 30.300 -0.051 0.000 0.850 421 R HN -0.023 nan 8.270 nan 0.000 0.433 422 V N 0.819 120.707 119.914 -0.043 0.000 2.343 422 V HA -0.195 3.922 4.120 -0.005 0.000 0.247 422 V C 2.357 178.442 176.094 -0.015 0.000 1.051 422 V CA 1.896 64.180 62.300 -0.026 0.000 1.036 422 V CB -0.957 30.852 31.823 -0.025 0.000 0.654 422 V HN 0.544 nan 8.190 nan 0.000 0.451 423 A N -0.099 122.709 122.820 -0.020 0.000 1.883 423 A HA -0.233 4.084 4.320 -0.005 0.000 0.217 423 A C 2.187 179.781 177.584 0.017 0.000 1.186 423 A CA 2.284 54.323 52.037 0.002 0.000 0.624 423 A CB -0.619 18.376 19.000 -0.008 0.000 0.822 423 A HN 0.464 nan 8.150 nan 0.000 0.444 424 L N -0.002 121.227 121.223 0.010 0.000 1.994 424 L HA -0.176 4.161 4.340 -0.005 0.000 0.208 424 L C 2.287 179.165 176.870 0.012 0.000 1.071 424 L CA 2.578 57.438 54.840 0.032 0.000 0.745 424 L CB -0.668 41.419 42.059 0.045 0.000 0.892 424 L HN 0.528 nan 8.230 nan 0.000 0.431 425 E N -0.409 119.793 120.200 0.002 0.000 2.077 425 E HA -0.233 4.115 4.350 -0.005 0.000 0.193 425 E C 2.152 178.748 176.600 -0.007 0.000 0.989 425 E CA 1.135 57.533 56.400 -0.004 0.000 0.800 425 E CB -0.357 29.340 29.700 -0.006 0.000 0.746 425 E HN 0.673 nan 8.360 nan 0.000 0.452 426 A N 1.000 123.819 122.820 -0.001 0.000 1.940 426 A HA -0.222 4.095 4.320 -0.005 0.000 0.219 426 A C 2.099 179.683 177.584 -0.001 0.000 1.176 426 A CA 1.557 53.594 52.037 0.001 0.000 0.631 426 A CB -0.371 18.634 19.000 0.008 0.000 0.814 426 A HN 0.161 nan 8.150 nan 0.000 0.446 427 M N 0.242 119.843 119.600 0.002 0.000 2.099 427 M HA -0.047 4.430 4.480 -0.005 0.000 0.262 427 M C 1.926 178.168 176.300 -0.096 0.000 1.067 427 M CA 1.840 57.133 55.300 -0.011 0.000 1.124 427 M CB -0.693 31.923 32.600 0.027 0.000 1.353 427 M HN 0.567 nan 8.290 nan 0.000 0.410 428 I N -2.384 118.133 120.570 -0.089 0.000 2.761 428 I HA -0.088 4.079 4.170 -0.005 0.000 0.261 428 I C 1.915 177.980 176.117 -0.086 0.000 1.198 428 I CA 0.904 62.127 61.300 -0.127 0.000 1.482 428 I CB -0.685 37.267 38.000 -0.079 0.000 1.100 428 I HN 0.261 nan 8.210 nan 0.000 0.445 429 L N 1.787 122.982 121.223 -0.047 0.000 2.017 429 L HA -0.129 4.208 4.340 -0.005 0.000 0.208 429 L C 2.708 179.564 176.870 -0.024 0.000 1.073 429 L CA 2.454 57.279 54.840 -0.026 0.000 0.745 429 L CB -1.095 40.956 42.059 -0.012 0.000 0.894 429 L HN 0.446 nan 8.230 nan 0.000 0.432 430 A N 0.164 122.971 122.820 -0.022 0.000 1.902 430 A HA -0.262 4.056 4.320 -0.005 0.000 0.217 430 A C 2.459 180.044 177.584 0.001 0.000 1.181 430 A CA 1.711 53.751 52.037 0.005 0.000 0.623 430 A CB -0.696 18.325 19.000 0.034 0.000 0.818 430 A HN 0.511 nan 8.150 nan 0.000 0.443 431 R N -0.215 120.224 120.500 -0.102 0.000 2.080 431 R HA -0.207 4.130 4.340 -0.005 0.000 0.236 431 R C 1.674 177.949 176.300 -0.041 0.000 1.137 431 R CA 2.050 58.055 56.100 -0.158 0.000 0.943 431 R CB -0.432 29.582 30.300 -0.477 0.000 0.846 431 R HN 0.505 nan 8.270 nan 0.000 0.431 432 N N 0.978 119.649 118.700 -0.048 0.000 2.289 432 N HA -0.136 4.601 4.740 -0.005 0.000 0.184 432 N C 0.872 176.384 175.510 0.004 0.000 1.016 432 N CA 1.210 54.250 53.050 -0.017 0.000 0.872 432 N CB -0.085 38.391 38.487 -0.018 0.000 0.973 432 N HN 0.444 nan 8.380 nan 0.000 0.433 433 E N 0.495 120.700 120.200 0.008 0.000 2.512 433 E HA 0.071 4.418 4.350 -0.005 0.000 0.195 433 E C -0.291 176.328 176.600 0.031 0.000 1.083 433 E CA -0.131 56.279 56.400 0.018 0.000 0.873 433 E CB -0.144 29.566 29.700 0.016 0.000 0.897 433 E HN 0.242 nan 8.360 nan 0.000 0.514 434 N N 1.412 120.140 118.700 0.046 0.000 2.747 434 N HA -0.175 4.563 4.740 -0.005 0.000 0.249 434 N C -0.690 174.863 175.510 0.072 0.000 1.107 434 N CA 0.733 53.821 53.050 0.062 0.000 0.707 434 N CB -0.702 37.810 38.487 0.041 0.000 1.054 434 N HN 0.253 nan 8.380 nan 0.000 0.555 435 R N 0.622 121.177 120.500 0.092 0.000 2.459 435 R HA 0.135 4.472 4.340 -0.005 0.000 0.281 435 R C 0.271 176.649 176.300 0.131 0.000 1.050 435 R CA -0.572 55.581 56.100 0.088 0.000 1.055 435 R CB 0.618 30.967 30.300 0.080 0.000 1.045 435 R HN -0.003 nan 8.270 nan 0.000 0.495 436 D N 2.880 123.312 120.400 0.053 0.000 2.545 436 D HA -0.053 4.584 4.640 -0.005 0.000 0.227 436 D C 0.852 177.128 176.300 -0.040 0.000 1.150 436 D CA -0.122 53.863 54.000 -0.024 0.000 1.046 436 D CB -0.016 40.746 40.800 -0.063 0.000 1.098 436 D HN 0.503 nan 8.370 nan 0.000 0.502 437 Y N 1.290 121.587 120.300 -0.006 0.000 2.403 437 Y HA -0.071 4.477 4.550 -0.005 0.000 0.291 437 Y C 1.744 177.654 175.900 0.017 0.000 1.143 437 Y CA 0.398 58.502 58.100 0.006 0.000 1.257 437 Y CB -0.496 37.984 38.460 0.033 0.000 0.984 437 Y HN 0.289 nan 8.280 nan 0.000 0.550 438 L N 0.148 121.054 121.223 -0.529 0.000 1.994 438 L HA -0.189 4.148 4.340 -0.005 0.000 0.208 438 L C 2.197 179.003 176.870 -0.106 0.000 1.071 438 L CA 2.289 56.919 54.840 -0.350 0.000 0.745 438 L CB -0.541 41.148 42.059 -0.617 0.000 0.892 438 L HN 0.368 nan 8.230 nan 0.000 0.431 439 T N -1.076 113.385 114.554 -0.154 0.000 2.770 439 T HA -0.165 4.182 4.350 -0.005 0.000 0.263 439 T C 1.564 176.209 174.700 -0.091 0.000 1.039 439 T CA 1.176 63.216 62.100 -0.100 0.000 1.142 439 T CB -0.176 68.634 68.868 -0.097 0.000 0.868 439 T HN 0.361 nan 8.240 nan 0.000 0.435 440 E N 0.738 120.893 120.200 -0.075 0.000 2.482 440 E HA 0.070 4.417 4.350 -0.005 0.000 0.196 440 E C 2.348 178.888 176.600 -0.100 0.000 1.047 440 E CA 0.168 56.531 56.400 -0.062 0.000 0.869 440 E CB -0.287 29.402 29.700 -0.019 0.000 0.836 440 E HN 0.525 nan 8.360 nan 0.000 0.520 441 G N 2.805 111.504 108.800 -0.169 0.000 2.599 441 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.219 441 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.219 441 G C -0.821 173.846 174.900 -0.389 0.000 1.193 441 G CA 0.897 45.796 45.100 -0.335 0.000 0.778 441 G HN 0.269 nan 8.290 nan 0.000 0.589 442 P HA -0.087 nan 4.420 nan 0.000 0.216 442 P C 1.841 179.083 177.300 -0.097 0.000 1.150 442 P CA 1.346 64.325 63.100 -0.202 0.000 0.843 442 P CB 0.064 31.681 31.700 -0.139 0.000 0.787 443 E N -0.888 119.259 120.200 -0.087 0.000 2.107 443 E HA -0.059 4.288 4.350 -0.005 0.000 0.191 443 E C 2.095 178.677 176.600 -0.030 0.000 0.982 443 E CA 0.744 57.117 56.400 -0.045 0.000 0.809 443 E CB -0.594 29.084 29.700 -0.038 0.000 0.756 443 E HN 0.308 nan 8.360 nan 0.000 0.459 444 I N 0.872 121.423 120.570 -0.032 0.000 2.179 444 I HA -0.293 3.874 4.170 -0.005 0.000 0.242 444 I C 2.422 178.539 176.117 0.000 0.000 1.088 444 I CA 0.935 62.231 61.300 -0.006 0.000 1.357 444 I CB -0.273 37.734 38.000 0.013 0.000 1.051 444 I HN 0.053 nan 8.210 nan 0.000 0.409 445 L N 0.104 121.325 121.223 -0.004 0.000 2.017 445 L HA -0.213 4.124 4.340 -0.005 0.000 0.208 445 L C 2.761 179.641 176.870 0.015 0.000 1.073 445 L CA 1.354 56.205 54.840 0.017 0.000 0.745 445 L CB -0.558 41.521 42.059 0.033 0.000 0.894 445 L HN 0.172 nan 8.230 nan 0.000 0.432 446 R N 0.151 120.654 120.500 0.004 0.000 2.096 446 R HA -0.229 4.108 4.340 -0.005 0.000 0.235 446 R C 2.236 178.538 176.300 0.004 0.000 1.127 446 R CA 1.564 57.667 56.100 0.005 0.000 0.968 446 R CB -0.041 30.257 30.300 -0.003 0.000 0.861 446 R HN 0.186 nan 8.270 nan 0.000 0.440 447 E N 0.015 120.216 120.200 0.001 0.000 2.047 447 E HA -0.089 4.258 4.350 -0.005 0.000 0.191 447 E C 1.690 178.292 176.600 0.004 0.000 0.987 447 E CA 1.660 58.060 56.400 0.001 0.000 0.799 447 E CB -0.225 29.475 29.700 -0.000 0.000 0.752 447 E HN 0.433 nan 8.360 nan 0.000 0.449 448 A N 0.574 123.398 122.820 0.006 0.000 1.969 448 A HA -0.022 4.295 4.320 -0.005 0.000 0.218 448 A C 2.372 179.961 177.584 0.008 0.000 1.169 448 A CA 1.789 53.831 52.037 0.007 0.000 0.635 448 A CB -0.840 18.166 19.000 0.009 0.000 0.810 448 A HN 0.347 nan 8.150 nan 0.000 0.445 449 A N 0.008 122.836 122.820 0.013 0.000 2.019 449 A HA -0.157 4.160 4.320 -0.005 0.000 0.219 449 A C 2.032 179.621 177.584 0.010 0.000 1.164 449 A CA 1.706 53.753 52.037 0.016 0.000 0.644 449 A CB -0.410 18.603 19.000 0.022 0.000 0.805 449 A HN 0.565 nan 8.150 nan 0.000 0.449 450 K N -0.792 119.611 120.400 0.006 0.000 2.152 450 K HA -0.108 4.210 4.320 -0.005 0.000 0.206 450 K C 1.645 178.246 176.600 0.002 0.000 1.048 450 K CA 1.784 58.072 56.287 0.002 0.000 0.933 450 K CB -0.247 32.253 32.500 0.001 0.000 0.721 450 K HN 0.529 nan 8.250 nan 0.000 0.447 451 T N -0.675 113.880 114.554 0.002 0.000 3.051 451 T HA 0.007 4.354 4.350 -0.005 0.000 0.255 451 T C 0.675 175.375 174.700 -0.000 0.000 1.085 451 T CA 0.266 62.366 62.100 -0.000 0.000 1.109 451 T CB 0.167 69.035 68.868 -0.001 0.000 0.921 451 T HN 0.171 nan 8.240 nan 0.000 0.488 452 C N 2.669 121.971 119.300 0.002 0.000 2.437 452 C HA 0.681 5.138 4.460 -0.005 0.000 0.307 452 C C 2.104 177.101 174.990 0.012 0.000 1.093 452 C CA -1.024 57.995 59.018 0.002 0.000 1.463 452 C CB -0.764 26.974 27.740 -0.003 0.000 1.926 452 C HN 0.617 nan 8.230 nan 0.000 0.420 453 G N 3.203 112.010 108.800 0.012 0.000 2.503 453 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.221 453 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.221 453 G C 1.714 176.644 174.900 0.050 0.000 1.131 453 G CA 1.265 46.378 45.100 0.021 0.000 0.756 453 G HN 1.036 nan 8.290 nan 0.000 0.572 454 A N 0.258 123.108 122.820 0.051 0.000 1.940 454 A HA 0.028 4.345 4.320 -0.005 0.000 0.219 454 A C 2.357 180.034 177.584 0.154 0.000 1.176 454 A CA 1.794 53.888 52.037 0.095 0.000 0.631 454 A CB -0.383 18.587 19.000 -0.050 0.000 0.814 454 A HN 0.506 nan 8.150 nan 0.000 0.446 455 L N -0.424 120.845 121.223 0.075 0.000 2.109 455 L HA -0.014 4.323 4.340 -0.005 0.000 0.207 455 L C 2.364 179.289 176.870 0.091 0.000 1.086 455 L CA 2.118 57.009 54.840 0.086 0.000 0.760 455 L CB -0.649 41.435 42.059 0.042 0.000 0.910 455 L HN 0.443 nan 8.230 nan 0.000 0.437 456 R N -1.017 119.518 120.500 0.058 0.000 2.080 456 R HA -0.180 4.157 4.340 -0.005 0.000 0.236 456 R C 2.011 178.320 176.300 0.014 0.000 1.137 456 R CA 2.270 58.389 56.100 0.032 0.000 0.943 456 R CB -0.523 29.786 30.300 0.015 0.000 0.846 456 R HN 0.423 nan 8.270 nan 0.000 0.431 457 T N 0.497 115.055 114.554 0.006 0.000 2.788 457 T HA -0.129 4.218 4.350 -0.005 0.000 0.268 457 T C 1.769 176.374 174.700 -0.158 0.000 1.044 457 T CA 1.324 63.367 62.100 -0.095 0.000 1.139 457 T CB -0.255 68.543 68.868 -0.117 0.000 0.867 457 T HN 0.466 nan 8.240 nan 0.000 0.454 458 A N 1.130 123.964 122.820 0.023 0.000 1.898 458 A HA 0.075 4.392 4.320 -0.005 0.000 0.216 458 A C 2.298 179.971 177.584 0.148 0.000 1.181 458 A CA 1.017 53.115 52.037 0.101 0.000 0.620 458 A CB -0.733 18.504 19.000 0.394 0.000 0.819 458 A HN 0.466 nan 8.150 nan 0.000 0.442 459 L N -0.526 120.778 121.223 0.134 0.000 2.056 459 L HA -0.173 4.164 4.340 -0.005 0.000 0.207 459 L C 2.122 179.030 176.870 0.063 0.000 1.078 459 L CA 1.395 56.322 54.840 0.145 0.000 0.749 459 L CB -0.666 41.456 42.059 0.106 0.000 0.901 459 L HN 0.331 nan 8.230 nan 0.000 0.433 460 D N 0.148 120.535 120.400 -0.021 0.000 2.097 460 D HA -0.187 4.451 4.640 -0.005 0.000 0.195 460 D C 2.311 178.528 176.300 -0.139 0.000 0.989 460 D CA 1.048 55.007 54.000 -0.068 0.000 0.827 460 D CB -0.136 40.609 40.800 -0.093 0.000 0.966 460 D HN 0.221 nan 8.370 nan 0.000 0.456 461 L N -0.210 120.842 121.223 -0.285 0.000 1.989 461 L HA -0.170 4.167 4.340 -0.005 0.000 0.211 461 L C 1.515 178.124 176.870 -0.435 0.000 1.071 461 L CA 1.302 55.832 54.840 -0.516 0.000 0.749 461 L CB -0.098 41.341 42.059 -1.034 0.000 0.890 461 L HN 0.218 nan 8.230 nan 0.000 0.431 462 W N -0.150 121.069 121.300 -0.135 0.000 3.223 462 W HA 0.106 4.763 4.660 -0.005 0.000 0.389 462 W C 1.878 178.265 176.519 -0.222 0.000 1.118 462 W CA -0.468 56.703 57.345 -0.290 0.000 1.902 462 W CB -0.356 28.752 29.460 -0.587 0.000 1.094 462 W HN 0.264 nan 8.180 nan 0.000 0.666 463 K N 1.251 121.704 120.400 0.088 0.000 2.052 463 K HA -0.219 4.098 4.320 -0.005 0.000 0.215 463 K C 0.760 177.429 176.600 0.115 0.000 1.053 463 K CA 2.170 58.527 56.287 0.117 0.000 0.934 463 K CB 0.005 32.536 32.500 0.051 0.000 0.717 463 K HN -0.063 nan 8.250 nan 0.000 0.450 464 D N 0.335 120.768 120.400 0.055 0.000 2.340 464 D HA 0.043 4.680 4.640 -0.005 0.000 0.217 464 D C -0.091 176.212 176.300 0.006 0.000 1.081 464 D CA 0.090 54.109 54.000 0.032 0.000 0.842 464 D CB 0.307 41.107 40.800 0.000 0.000 0.934 464 D HN 0.117 nan 8.370 nan 0.000 0.511 465 I N 1.378 121.958 120.570 0.018 0.000 2.337 465 I HA 0.157 4.324 4.170 -0.005 0.000 0.291 465 I C 0.763 176.871 176.117 -0.015 0.000 1.046 465 I CA 0.316 61.571 61.300 -0.076 0.000 1.324 465 I CB 0.720 38.664 38.000 -0.094 0.000 1.409 465 I HN -0.276 nan 8.210 nan 0.000 0.494 466 T N 6.360 120.769 114.554 -0.243 0.000 2.896 466 T HA 0.642 4.989 4.350 -0.005 0.000 0.297 466 T C -0.979 173.445 174.700 -0.460 0.000 1.108 466 T CA -0.265 61.735 62.100 -0.167 0.000 1.004 466 T CB 0.988 69.820 68.868 -0.061 0.000 1.159 466 T HN 0.207 nan 8.240 nan 0.000 0.499 467 F N 2.702 122.683 119.950 0.052 0.000 2.523 467 F HA 0.418 4.942 4.527 -0.004 0.000 0.322 467 F C 0.270 176.054 175.800 -0.026 0.000 1.361 467 F CA -0.961 57.086 58.000 0.078 0.000 1.151 467 F CB 0.239 39.349 39.000 0.183 0.000 1.391 467 F HN 0.345 nan 8.300 nan 0.000 0.566 468 N N 1.799 120.400 118.700 -0.164 0.000 2.421 468 N HA 0.208 4.945 4.740 -0.005 0.000 0.260 468 N C -1.258 174.011 175.510 -0.401 0.000 1.173 468 N CA 0.210 53.146 53.050 -0.190 0.000 0.960 468 N CB 0.063 38.443 38.487 -0.179 0.000 1.273 468 N HN 0.269 nan 8.380 nan 0.000 0.497 469 Y N -0.705 119.637 120.300 0.070 0.000 2.581 469 Y HA 0.382 4.930 4.550 -0.004 0.000 0.345 469 Y C 0.494 176.415 175.900 0.034 0.000 1.036 469 Y CA -1.081 57.050 58.100 0.053 0.000 1.042 469 Y CB 1.339 39.838 38.460 0.064 0.000 1.289 469 Y HN 0.096 nan 8.280 nan 0.000 0.471 470 T N 1.768 116.442 114.554 0.200 0.000 2.834 470 T HA 0.178 4.525 4.350 -0.005 0.000 0.298 470 T C 0.002 174.760 174.700 0.097 0.000 0.966 470 T CA -0.297 61.870 62.100 0.112 0.000 1.141 470 T CB 0.138 69.058 68.868 0.087 0.000 0.905 470 T HN 0.531 nan 8.240 nan 0.000 0.535 471 S N 2.549 118.288 115.700 0.066 0.000 2.564 471 S HA 0.138 4.605 4.470 -0.005 0.000 0.278 471 S C 1.832 176.458 174.600 0.045 0.000 1.333 471 S CA -0.689 57.540 58.200 0.048 0.000 1.048 471 S CB 0.973 64.190 63.200 0.028 0.000 0.900 471 S HN 0.905 nan 8.310 nan 0.000 0.505 472 T N -0.790 113.789 114.554 0.042 0.000 2.901 472 T HA 0.004 4.351 4.350 -0.005 0.000 0.252 472 T C 0.456 175.191 174.700 0.060 0.000 1.035 472 T CA 0.417 62.544 62.100 0.045 0.000 1.142 472 T CB -0.315 68.575 68.868 0.036 0.000 0.869 472 T HN 0.514 nan 8.240 nan 0.000 0.442 473 D N 2.231 122.673 120.400 0.070 0.000 2.441 473 D HA 0.352 4.989 4.640 -0.005 0.000 0.221 473 D C -0.756 175.590 176.300 0.076 0.000 1.156 473 D CA 0.014 54.073 54.000 0.098 0.000 0.896 473 D CB 0.332 41.215 40.800 0.138 0.000 1.028 473 D HN 0.212 nan 8.370 nan 0.000 0.509 474 T N 1.385 115.983 114.554 0.074 0.000 2.942 474 T HA 0.375 4.722 4.350 -0.005 0.000 0.289 474 T C -0.172 174.575 174.700 0.078 0.000 1.044 474 T CA -0.717 61.416 62.100 0.054 0.000 1.023 474 T CB 1.565 70.459 68.868 0.043 0.000 1.123 474 T HN 0.219 nan 8.240 nan 0.000 0.512 475 S N 0.047 115.787 115.700 0.066 0.000 2.585 475 S HA 0.097 4.564 4.470 -0.005 0.000 0.273 475 S C 0.444 175.109 174.600 0.108 0.000 1.339 475 S CA -0.363 57.903 58.200 0.110 0.000 1.028 475 S CB 0.108 63.361 63.200 0.089 0.000 0.906 475 S HN 0.640 nan 8.310 nan 0.000 0.528 476 D N 1.984 122.479 120.400 0.157 0.000 2.369 476 D HA 0.111 4.748 4.640 -0.005 0.000 0.211 476 D C -0.673 175.442 176.300 -0.308 0.000 1.077 476 D CA 0.515 54.472 54.000 -0.071 0.000 0.842 476 D CB 0.201 40.944 40.800 -0.094 0.000 0.947 476 D HN 0.476 nan 8.370 nan 0.000 0.509 477 F N 1.376 121.358 119.950 0.053 0.000 2.542 477 F HA 0.164 4.688 4.527 -0.005 0.000 0.323 477 F C 0.197 176.001 175.800 0.008 0.000 1.411 477 F CA -0.800 57.218 58.000 0.031 0.000 1.124 477 F CB 0.694 39.698 39.000 0.007 0.000 1.331 477 F HN -0.303 nan 8.300 nan 0.000 0.560 478 V N 0.000 119.978 119.914 0.107 0.000 2.409 478 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 478 V CA 0.000 62.342 62.300 0.071 0.000 1.235 478 V CB 0.000 31.853 31.823 0.050 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556