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_G 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 -0.123 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 2.126 122.639 120.570 -0.095 0.000 2.892 8 I HA 0.063 4.231 4.170 -0.002 0.000 0.287 8 I C 0.608 176.678 176.117 -0.078 0.000 1.205 8 I CA 0.138 61.383 61.300 -0.091 0.000 1.409 8 I CB 0.418 38.386 38.000 -0.053 0.000 1.367 8 I HN 0.411 nan 8.210 nan 0.000 0.597 9 K N 3.802 124.162 120.400 -0.068 0.000 2.107 9 K HA 0.255 4.573 4.320 -0.002 0.000 0.251 9 K C -0.344 176.257 176.600 0.001 0.000 1.012 9 K CA -0.139 56.133 56.287 -0.025 0.000 0.920 9 K CB 0.464 32.975 32.500 0.019 0.000 1.033 9 K HN 0.446 nan 8.250 nan 0.000 0.478 10 N N 1.294 120.004 118.700 0.017 0.000 2.701 10 N HA 0.224 4.962 4.740 -0.002 0.000 0.258 10 N C -1.902 173.624 175.510 0.026 0.000 1.262 10 N CA 0.069 53.127 53.050 0.014 0.000 0.780 10 N CB 0.448 38.935 38.487 0.001 0.000 1.380 10 N HN 0.736 nan 8.380 nan 0.000 0.548 11 S N 1.279 116.997 115.700 0.029 0.000 2.862 11 S HA 0.130 4.598 4.470 -0.002 0.000 0.287 11 S C 0.653 175.238 174.600 -0.026 0.000 1.239 11 S CA -0.581 57.633 58.200 0.024 0.000 1.307 11 S CB 1.137 64.385 63.200 0.081 0.000 1.317 11 S HN 0.298 nan 8.310 nan 0.000 0.423 12 R N 0.613 121.056 120.500 -0.095 0.000 2.193 12 R HA 0.092 4.430 4.340 -0.002 0.000 0.229 12 R C 0.634 176.655 176.300 -0.465 0.000 1.110 12 R CA 1.809 57.726 56.100 -0.305 0.000 0.988 12 R CB -0.996 29.050 30.300 -0.423 0.000 0.871 12 R HN 0.696 nan 8.270 nan 0.000 0.458 13 Y N 1.066 121.376 120.300 0.017 0.000 2.571 13 Y HA 0.224 4.773 4.550 -0.002 0.000 0.275 13 Y C -0.273 175.653 175.900 0.044 0.000 1.179 13 Y CA -0.595 57.529 58.100 0.041 0.000 1.242 13 Y CB -0.171 38.334 38.460 0.076 0.000 1.126 13 Y HN 0.245 nan 8.280 nan 0.000 0.524 14 E N -0.592 119.656 120.200 0.081 0.000 2.343 14 E HA 0.316 4.664 4.350 -0.002 0.000 0.269 14 E C -0.261 176.357 176.600 0.030 0.000 1.047 14 E CA -0.578 55.856 56.400 0.056 0.000 0.874 14 E CB 0.958 30.670 29.700 0.020 0.000 1.033 14 E HN -0.044 nan 8.360 nan 0.000 0.409 15 S N 1.371 117.092 115.700 0.035 0.000 2.558 15 S HA 0.456 4.924 4.470 -0.002 0.000 0.293 15 S C 0.265 174.847 174.600 -0.029 0.000 1.292 15 S CA 0.424 58.628 58.200 0.005 0.000 1.063 15 S CB 0.441 63.651 63.200 0.017 0.000 0.831 15 S HN 0.839 nan 8.310 nan 0.000 0.499 16 G N 0.966 109.724 108.800 -0.071 0.000 2.352 16 G HA2 0.270 4.228 3.960 -0.002 0.000 0.302 16 G HA3 0.270 4.228 3.960 -0.002 0.000 0.302 16 G C -1.688 173.143 174.900 -0.115 0.000 1.370 16 G CA -0.949 44.108 45.100 -0.072 0.000 0.918 16 G HN 0.666 nan 8.290 nan 0.000 0.610 17 V N 1.208 121.075 119.914 -0.078 0.000 2.370 17 V HA 0.674 4.793 4.120 -0.002 0.000 0.279 17 V C 0.643 176.699 176.094 -0.064 0.000 1.029 17 V CA -0.358 61.895 62.300 -0.079 0.000 0.870 17 V CB 0.751 32.590 31.823 0.026 0.000 0.984 17 V HN 0.874 nan 8.190 nan 0.000 0.451 18 I N 3.582 124.092 120.570 -0.101 0.000 2.785 18 I HA 0.741 4.910 4.170 -0.002 0.000 0.302 18 I C -2.528 173.526 176.117 -0.105 0.000 1.069 18 I CA -2.634 58.618 61.300 -0.080 0.000 1.045 18 I CB 2.385 40.335 38.000 -0.083 0.000 1.236 18 I HN 0.359 nan 8.210 nan 0.000 0.429 19 P HA 0.048 nan 4.420 nan 0.000 0.269 19 P C -0.115 177.184 177.300 -0.003 0.000 1.209 19 P CA 0.204 63.291 63.100 -0.021 0.000 0.776 19 P CB 0.487 32.211 31.700 0.040 0.000 0.876 20 Y N 1.428 121.788 120.300 0.100 0.000 2.241 20 Y HA -0.168 4.381 4.550 -0.003 0.000 0.286 20 Y C 2.521 178.551 175.900 0.218 0.000 1.166 20 Y CA 1.711 59.910 58.100 0.164 0.000 1.203 20 Y CB -1.218 37.278 38.460 0.060 0.000 0.977 20 Y HN 0.409 nan 8.280 nan 0.000 0.529 21 A N 0.177 123.161 122.820 0.273 0.000 2.176 21 A HA -0.059 4.259 4.320 -0.002 0.000 0.214 21 A C 1.582 179.283 177.584 0.195 0.000 1.327 21 A CA 0.552 52.733 52.037 0.242 0.000 1.015 21 A CB -1.440 17.631 19.000 0.118 0.000 0.818 21 A HN 0.613 nan 8.150 nan 0.000 0.500 22 M N -2.728 116.893 119.600 0.035 0.000 2.715 22 M HA -0.389 4.089 4.480 -0.002 0.000 0.127 22 M C 1.364 177.528 176.300 -0.226 0.000 0.716 22 M CA 1.647 56.927 55.300 -0.034 0.000 0.447 22 M CB -1.427 31.267 32.600 0.156 0.000 1.682 22 M HN 1.322 nan 8.290 nan 0.000 0.343 23 G N -2.211 106.474 108.800 -0.191 0.000 2.168 23 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.197 23 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.197 23 G C 0.058 174.718 174.900 -0.399 0.000 0.997 23 G CA 0.112 45.026 45.100 -0.310 0.000 0.658 23 G HN 0.512 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 0.361 4.909 4.550 -0.003 0.000 0.272 24 Y C 1.314 177.311 175.900 0.160 0.000 1.169 24 Y CA -0.277 57.869 58.100 0.077 0.000 1.285 24 Y CB 0.387 38.900 38.460 0.088 0.000 1.078 24 Y HN 0.449 nan 8.280 nan 0.000 0.523 25 W N 2.074 123.417 121.300 0.072 0.000 2.471 25 W HA 0.413 5.072 4.660 -0.003 0.000 0.318 25 W C -1.156 175.385 176.519 0.036 0.000 1.034 25 W CA -0.821 56.557 57.345 0.056 0.000 1.224 25 W CB 1.300 30.792 29.460 0.053 0.000 1.335 25 W HN -0.140 nan 8.180 nan 0.000 0.452 26 N N 8.361 126.707 118.700 -0.590 0.000 2.701 26 N HA 0.163 4.902 4.740 -0.002 0.000 0.258 26 N C -1.883 173.248 175.510 -0.632 0.000 1.262 26 N CA -1.584 51.135 53.050 -0.552 0.000 0.780 26 N CB 1.759 40.119 38.487 -0.212 0.000 1.380 26 N HN 0.173 nan 8.380 nan 0.000 0.548 27 P HA 0.032 nan 4.420 nan 0.000 0.230 27 P C -0.198 176.994 177.300 -0.179 0.000 1.158 27 P CA 0.880 63.655 63.100 -0.541 0.000 0.769 27 P CB 0.568 31.994 31.700 -0.456 0.000 0.807 28 D N -1.876 118.436 120.400 -0.147 0.000 2.369 28 D HA 0.007 4.645 4.640 -0.002 0.000 0.211 28 D C 0.387 176.661 176.300 -0.042 0.000 1.077 28 D CA -0.349 53.607 54.000 -0.073 0.000 0.842 28 D CB -0.393 40.364 40.800 -0.072 0.000 0.947 28 D HN 0.188 nan 8.370 nan 0.000 0.509 29 Y N 2.678 122.891 120.300 -0.145 0.000 2.620 29 Y HA 0.002 4.550 4.550 -0.003 0.000 0.330 29 Y C 0.298 176.080 175.900 -0.196 0.000 1.186 29 Y CA 0.090 58.098 58.100 -0.153 0.000 1.467 29 Y CB 0.437 38.813 38.460 -0.140 0.000 1.262 29 Y HN -0.211 nan 8.280 nan 0.000 0.550 30 Q N 5.546 124.856 119.800 -0.815 0.000 2.303 30 Q HA 0.266 4.605 4.340 -0.002 0.000 0.257 30 Q C -0.703 174.706 176.000 -0.984 0.000 0.941 30 Q CA -0.637 54.765 55.803 -0.669 0.000 0.931 30 Q CB 1.567 30.047 28.738 -0.430 0.000 1.215 30 Q HN 0.560 nan 8.270 nan 0.000 0.437 31 V N 4.119 123.650 119.914 -0.638 0.000 2.450 31 V HA -0.038 4.081 4.120 -0.002 0.000 0.281 31 V C 0.638 176.570 176.094 -0.271 0.000 1.019 31 V CA 0.281 62.329 62.300 -0.421 0.000 1.062 31 V CB -0.070 31.573 31.823 -0.299 0.000 0.979 31 V HN 0.522 nan 8.190 nan 0.000 0.477 32 K N 4.051 124.339 120.400 -0.187 0.000 2.270 32 K HA 0.186 4.504 4.320 -0.002 0.000 0.276 32 K C 0.726 177.302 176.600 -0.040 0.000 1.023 32 K CA -0.563 55.666 56.287 -0.096 0.000 0.955 32 K CB 0.756 33.237 32.500 -0.031 0.000 0.975 32 K HN 0.540 nan 8.250 nan 0.000 0.471 33 D N 1.169 121.549 120.400 -0.034 0.000 2.309 33 D HA -0.114 4.525 4.640 -0.002 0.000 0.212 33 D C 1.239 177.542 176.300 0.004 0.000 0.968 33 D CA 1.476 55.465 54.000 -0.017 0.000 0.882 33 D CB 0.115 40.906 40.800 -0.015 0.000 0.918 33 D HN 0.655 nan 8.370 nan 0.000 0.503 34 T N -1.877 112.690 114.554 0.023 0.000 3.107 34 T HA 0.019 4.367 4.350 -0.002 0.000 0.249 34 T C 0.504 175.242 174.700 0.063 0.000 1.096 34 T CA -0.390 61.739 62.100 0.048 0.000 1.012 34 T CB 0.388 69.292 68.868 0.060 0.000 0.977 34 T HN -0.174 nan 8.240 nan 0.000 0.527 35 D N 1.684 122.122 120.400 0.065 0.000 2.304 35 D HA 0.353 4.991 4.640 -0.002 0.000 0.247 35 D C -0.258 176.073 176.300 0.052 0.000 1.089 35 D CA -0.421 53.643 54.000 0.107 0.000 0.910 35 D CB 1.821 42.712 40.800 0.152 0.000 1.199 35 D HN 0.024 nan 8.370 nan 0.000 0.426 36 V N 2.918 122.886 119.914 0.091 0.000 2.432 36 V HA 0.249 4.368 4.120 -0.002 0.000 0.275 36 V C 0.347 176.516 176.094 0.125 0.000 1.043 36 V CA -0.477 61.805 62.300 -0.029 0.000 0.925 36 V CB 0.716 32.396 31.823 -0.239 0.000 0.985 36 V HN 0.253 nan 8.190 nan 0.000 0.466 37 L N 4.573 125.755 121.223 -0.068 0.000 2.334 37 L HA 0.916 5.255 4.340 -0.002 0.000 0.276 37 L C 0.046 176.859 176.870 -0.095 0.000 1.014 37 L CA -0.541 54.281 54.840 -0.031 0.000 0.815 37 L CB 1.863 43.720 42.059 -0.337 0.000 1.268 37 L HN 0.692 nan 8.230 nan 0.000 0.428 38 A N 2.980 125.921 122.820 0.202 0.000 2.414 38 A HA 0.787 5.105 4.320 -0.002 0.000 0.306 38 A C -1.503 176.151 177.584 0.117 0.000 1.054 38 A CA -0.467 51.630 52.037 0.100 0.000 0.724 38 A CB 1.872 20.925 19.000 0.089 0.000 1.267 38 A HN 0.605 nan 8.150 nan 0.000 0.418 39 L N 1.908 123.077 121.223 -0.091 0.000 2.305 39 L HA 0.816 5.154 4.340 -0.002 0.000 0.284 39 L C -1.673 174.934 176.870 -0.438 0.000 1.013 39 L CA -0.185 54.445 54.840 -0.350 0.000 0.819 39 L CB 0.676 42.288 42.059 -0.745 0.000 1.227 39 L HN 0.588 nan 8.230 nan 0.000 0.417 40 F N 3.742 123.607 119.950 -0.142 0.000 2.480 40 F HA 0.563 5.088 4.527 -0.003 0.000 0.329 40 F C 0.206 176.002 175.800 -0.007 0.000 1.091 40 F CA -0.609 57.350 58.000 -0.069 0.000 0.972 40 F CB 1.555 40.505 39.000 -0.083 0.000 1.150 40 F HN 0.360 nan 8.300 nan 0.000 0.467 41 R N 2.897 123.539 120.500 0.237 0.000 2.215 41 R HA 0.596 4.934 4.340 -0.002 0.000 0.337 41 R C -1.830 174.536 176.300 0.111 0.000 1.010 41 R CA -0.314 55.893 56.100 0.177 0.000 0.871 41 R CB 0.686 31.095 30.300 0.181 0.000 1.134 41 R HN 0.553 nan 8.270 nan 0.000 0.477 42 V N 3.940 123.903 119.914 0.081 0.000 2.394 42 V HA 0.288 4.407 4.120 -0.002 0.000 0.282 42 V C 0.047 176.190 176.094 0.080 0.000 1.031 42 V CA -0.518 61.811 62.300 0.049 0.000 0.881 42 V CB 1.795 33.625 31.823 0.013 0.000 0.982 42 V HN 0.717 nan 8.190 nan 0.000 0.451 43 T N 7.671 122.263 114.554 0.063 0.000 2.874 43 T HA 0.347 4.696 4.350 -0.002 0.000 0.321 43 T C -2.444 172.291 174.700 0.059 0.000 1.075 43 T CA -1.034 61.109 62.100 0.071 0.000 0.966 43 T CB 1.268 70.166 68.868 0.050 0.000 1.001 43 T HN 0.510 nan 8.240 nan 0.000 0.476 44 P HA 0.105 nan 4.420 nan 0.000 0.272 44 P C -0.239 177.076 177.300 0.025 0.000 1.230 44 P CA -0.578 62.534 63.100 0.019 0.000 0.788 44 P CB 0.798 32.484 31.700 -0.023 0.000 0.949 45 Q N 1.350 121.158 119.800 0.014 0.000 2.421 45 Q HA 0.163 4.502 4.340 -0.002 0.000 0.255 45 Q C -1.752 174.252 176.000 0.007 0.000 1.013 45 Q CA -1.368 54.440 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 0.393 nan 8.270 nan 0.000 0.460 46 P HA -0.110 nan 4.420 nan 0.000 0.258 46 P C 0.551 177.850 177.300 -0.000 0.000 1.172 46 P CA 1.203 64.306 63.100 0.005 0.000 0.762 46 P CB 0.243 31.945 31.700 0.003 0.000 0.764 47 G N 1.907 110.705 108.800 -0.003 0.000 2.254 47 G HA2 -0.210 3.748 3.960 -0.002 0.000 0.225 47 G HA3 -0.210 3.748 3.960 -0.002 0.000 0.225 47 G C -0.054 174.837 174.900 -0.015 0.000 1.003 47 G CA -0.131 44.965 45.100 -0.008 0.000 0.622 47 G HN 0.545 nan 8.290 nan 0.000 0.507 48 V N 2.261 122.165 119.914 -0.018 0.000 2.488 48 V HA 0.451 4.570 4.120 -0.002 0.000 0.277 48 V C 0.523 176.573 176.094 -0.073 0.000 1.046 48 V CA -0.167 62.115 62.300 -0.030 0.000 0.986 48 V CB 1.503 33.316 31.823 -0.016 0.000 0.989 48 V HN 0.424 nan 8.190 nan 0.000 0.475 49 D N 8.026 128.369 120.400 -0.095 0.000 2.425 49 D HA 0.104 4.743 4.640 -0.002 0.000 0.247 49 D C -0.956 175.190 176.300 -0.255 0.000 1.147 49 D CA -1.479 52.425 54.000 -0.161 0.000 0.879 49 D CB 1.445 42.156 40.800 -0.148 0.000 1.179 49 D HN 0.249 nan 8.370 nan 0.000 0.456 50 P HA -0.202 nan 4.420 nan 0.000 0.216 50 P C 1.748 178.752 177.300 -0.493 0.000 1.154 50 P CA 1.165 63.906 63.100 -0.598 0.000 0.865 50 P CB 0.213 31.166 31.700 -1.246 0.000 0.789 51 I N -0.264 119.990 120.570 -0.528 0.000 2.286 51 I HA -0.225 3.944 4.170 -0.002 0.000 0.248 51 I C 2.684 178.527 176.117 -0.457 0.000 1.115 51 I CA 1.538 62.421 61.300 -0.695 0.000 1.392 51 I CB -0.510 36.952 38.000 -0.897 0.000 1.065 51 I HN -0.015 nan 8.210 nan 0.000 0.418 52 E N 1.422 121.450 120.200 -0.287 0.000 2.106 52 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 52 E C 2.064 178.592 176.600 -0.120 0.000 0.984 52 E CA 1.558 57.883 56.400 -0.125 0.000 0.806 52 E CB -0.121 29.547 29.700 -0.052 0.000 0.750 52 E HN 0.400 nan 8.360 nan 0.000 0.458 53 A N 0.825 123.543 122.820 -0.170 0.000 1.898 53 A HA 0.009 4.327 4.320 -0.002 0.000 0.216 53 A C 2.450 179.889 177.584 -0.241 0.000 1.181 53 A CA 1.974 53.904 52.037 -0.179 0.000 0.620 53 A CB -1.012 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 -0.111 122.573 122.820 -0.227 0.000 1.902 54 A HA 0.172 4.491 4.320 -0.002 0.000 0.217 54 A C 2.495 179.991 177.584 -0.147 0.000 1.181 54 A CA 2.041 53.971 52.037 -0.178 0.000 0.623 54 A CB -0.998 17.933 19.000 -0.116 0.000 0.818 54 A HN 1.051 nan 8.150 nan 0.000 0.443 55 A N -0.173 122.593 122.820 -0.090 0.000 1.933 55 A HA 0.170 4.488 4.320 -0.002 0.000 0.218 55 A C 2.474 179.932 177.584 -0.210 0.000 1.175 55 A CA 2.011 54.064 52.037 0.026 0.000 0.628 55 A CB -0.924 18.176 19.000 0.167 0.000 0.814 55 A HN 1.024 nan 8.150 nan 0.000 0.444 56 A N -0.544 122.017 122.820 -0.431 0.000 1.902 56 A HA 0.017 4.335 4.320 -0.002 0.000 0.217 56 A C 2.233 179.212 177.584 -1.008 0.000 1.181 56 A CA 1.750 53.152 52.037 -1.059 0.000 0.623 56 A CB -0.898 17.581 19.000 -0.867 0.000 0.818 56 A HN 0.365 nan 8.150 nan 0.000 0.443 57 V N -0.089 119.401 119.914 -0.706 0.000 2.261 57 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 57 V C 3.085 178.874 176.094 -0.507 0.000 1.047 57 V CA 2.003 63.894 62.300 -0.683 0.000 1.015 57 V CB -1.312 30.075 31.823 -0.727 0.000 0.642 57 V HN 0.613 nan 8.190 nan 0.000 0.446 58 A N 0.455 123.059 122.820 -0.360 0.000 1.908 58 A HA -0.133 4.185 4.320 -0.002 0.000 0.218 58 A C 2.401 179.780 177.584 -0.342 0.000 1.181 58 A CA 2.155 54.054 52.037 -0.229 0.000 0.627 58 A CB -1.278 17.673 19.000 -0.082 0.000 0.818 58 A HN 0.544 nan 8.150 nan 0.000 0.445 59 G N -0.781 107.605 108.800 -0.691 0.000 2.433 59 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.216 59 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.216 59 G C 1.354 175.898 174.900 -0.594 0.000 1.186 59 G CA 0.860 45.217 45.100 -1.238 0.000 0.779 59 G HN 0.479 nan 8.290 nan 0.000 0.543 60 E N 0.953 120.836 120.200 -0.530 0.000 2.427 60 E HA -0.043 4.305 4.350 -0.002 0.000 0.196 60 E C 2.574 179.074 176.600 -0.166 0.000 1.028 60 E CA 0.910 57.118 56.400 -0.320 0.000 0.864 60 E CB 0.063 29.464 29.700 -0.498 0.000 0.813 60 E HN 0.575 nan 8.360 nan 0.000 0.514 61 S N -0.686 114.947 115.700 -0.113 0.000 2.575 61 S HA 0.072 4.541 4.470 -0.002 0.000 0.215 61 S C 1.654 176.357 174.600 0.171 0.000 0.966 61 S CA 0.442 58.690 58.200 0.080 0.000 0.911 61 S CB 0.247 63.579 63.200 0.220 0.000 0.780 61 S HN 0.174 nan 8.310 nan 0.000 0.514 62 S N 1.560 117.312 115.700 0.085 0.000 3.597 62 S HA 0.150 4.618 4.470 -0.002 0.000 0.206 62 S C 1.420 176.058 174.600 0.064 0.000 0.948 62 S CA 0.607 58.877 58.200 0.117 0.000 0.863 62 S CB -0.197 63.115 63.200 0.187 0.000 1.015 62 S HN 0.519 nan 8.310 nan 0.000 0.616 63 T N -0.663 113.946 114.554 0.092 0.000 3.028 63 T HA 0.645 4.993 4.350 -0.002 0.000 0.262 63 T C 0.540 175.320 174.700 0.133 0.000 0.916 63 T CA 0.343 62.520 62.100 0.128 0.000 0.873 63 T CB 0.028 69.032 68.868 0.227 0.000 1.232 63 T HN 0.695 nan 8.240 nan 0.000 0.529 64 A N 1.154 124.022 122.820 0.080 0.000 2.287 64 A HA 0.782 5.100 4.320 -0.002 0.000 0.273 64 A C 0.255 177.916 177.584 0.129 0.000 1.091 64 A CA -0.247 51.862 52.037 0.120 0.000 0.817 64 A CB 0.911 19.933 19.000 0.036 0.000 1.069 64 A HN 0.282 nan 8.150 nan 0.000 0.492 65 T N -1.034 113.610 114.554 0.150 0.000 2.716 65 T HA 0.458 4.807 4.350 -0.002 0.000 0.286 65 T C 0.702 175.517 174.700 0.192 0.000 1.052 65 T CA 0.046 62.272 62.100 0.209 0.000 1.024 65 T CB 0.541 69.476 68.868 0.111 0.000 1.349 65 T HN 0.886 nan 8.240 nan 0.000 0.525 66 W N 0.861 122.243 121.300 0.137 0.000 2.525 66 W HA 0.205 4.864 4.660 -0.003 0.000 0.259 66 W C 0.316 176.803 176.519 -0.052 0.000 1.253 66 W CA 0.554 57.939 57.345 0.067 0.000 1.262 66 W CB -1.156 28.374 29.460 0.117 0.000 1.122 66 W HN 0.497 nan 8.180 nan 0.000 0.607 67 T N 0.641 114.752 114.554 -0.737 0.000 2.901 67 T HA 0.439 4.788 4.350 -0.002 0.000 0.293 67 T C -0.510 173.962 174.700 -0.380 0.000 1.084 67 T CA -0.527 61.159 62.100 -0.690 0.000 1.008 67 T CB 2.160 70.250 68.868 -1.297 0.000 1.170 67 T HN -0.245 nan 8.240 nan 0.000 0.509 68 V N 3.590 123.358 119.914 -0.242 0.000 2.572 68 V HA 0.350 4.469 4.120 -0.002 0.000 0.291 68 V C 0.262 176.321 176.094 -0.058 0.000 1.039 68 V CA -0.127 62.109 62.300 -0.107 0.000 1.055 68 V CB 0.749 32.529 31.823 -0.071 0.000 0.969 68 V HN 0.673 nan 8.190 nan 0.000 0.482 69 V N 3.958 123.876 119.914 0.007 0.000 2.487 69 V HA 0.406 4.525 4.120 -0.002 0.000 0.298 69 V C 0.791 176.930 176.094 0.076 0.000 1.028 69 V CA -0.890 61.398 62.300 -0.020 0.000 0.860 69 V CB 1.489 33.236 31.823 -0.127 0.000 0.991 69 V HN 1.007 nan 8.190 nan 0.000 0.427 70 W N 3.165 124.499 121.300 0.056 0.000 2.392 70 W HA -0.131 4.528 4.660 -0.002 0.000 0.279 70 W C 1.387 177.866 176.519 -0.067 0.000 1.225 70 W CA 1.514 58.874 57.345 0.024 0.000 1.233 70 W CB -1.629 27.831 29.460 0.000 0.000 1.122 70 W HN 0.752 nan 8.180 nan 0.000 0.561 71 T N -0.928 113.209 114.554 -0.696 0.000 2.946 71 T HA -0.236 4.112 4.350 -0.002 0.000 0.271 71 T C 1.076 175.610 174.700 -0.277 0.000 1.104 71 T CA 1.652 63.336 62.100 -0.693 0.000 1.114 71 T CB -0.605 67.796 68.868 -0.779 0.000 0.867 71 T HN -0.053 nan 8.240 nan 0.000 0.513 72 D N 1.297 121.602 120.400 -0.158 0.000 2.158 72 D HA -0.054 4.585 4.640 -0.002 0.000 0.197 72 D C 1.789 178.002 176.300 -0.145 0.000 0.995 72 D CA 0.552 54.510 54.000 -0.070 0.000 0.846 72 D CB -0.387 40.467 40.800 0.090 0.000 0.941 72 D HN 0.247 nan 8.370 nan 0.000 0.456 73 L N 0.240 121.296 121.223 -0.280 0.000 2.353 73 L HA -0.060 4.278 4.340 -0.002 0.000 0.220 73 L C 1.887 178.707 176.870 -0.083 0.000 1.133 73 L CA 0.956 55.645 54.840 -0.251 0.000 0.798 73 L CB -0.629 41.273 42.059 -0.261 0.000 0.922 73 L HN 0.137 nan 8.230 nan 0.000 0.445 74 L N -1.302 119.890 121.223 -0.051 0.000 2.612 74 L HA 0.061 4.399 4.340 -0.002 0.000 0.230 74 L C 0.808 177.681 176.870 0.004 0.000 1.140 74 L CA 0.118 54.950 54.840 -0.013 0.000 0.896 74 L CB -0.743 41.298 42.059 -0.030 0.000 1.065 74 L HN 0.347 nan 8.230 nan 0.000 0.447 75 T N -4.297 110.270 114.554 0.022 0.000 2.864 75 T HA 0.625 4.974 4.350 -0.002 0.000 0.289 75 T C -0.047 174.705 174.700 0.086 0.000 1.082 75 T CA -0.519 61.653 62.100 0.119 0.000 1.009 75 T CB 2.256 71.242 68.868 0.196 0.000 1.234 75 T HN -0.062 nan 8.240 nan 0.000 0.526 76 A N 0.755 123.621 122.820 0.077 0.000 3.063 76 A HA 0.647 4.965 4.320 -0.002 0.000 0.263 76 A C 1.806 179.252 177.584 -0.230 0.000 1.736 76 A CA 0.041 51.982 52.037 -0.161 0.000 1.408 76 A CB -1.465 17.333 19.000 -0.337 0.000 1.108 76 A HN 1.289 nan 8.150 nan 0.000 0.621 77 A N 0.905 123.714 122.820 -0.018 0.000 1.927 77 A HA -0.231 4.087 4.320 -0.002 0.000 0.220 77 A C 1.731 179.301 177.584 -0.024 0.000 1.185 77 A CA 1.947 54.018 52.037 0.058 0.000 0.639 77 A CB -0.411 18.638 19.000 0.082 0.000 0.820 77 A HN 0.677 nan 8.150 nan 0.000 0.451 78 D N -0.461 119.896 120.400 -0.072 0.000 2.221 78 D HA -0.132 4.506 4.640 -0.002 0.000 0.204 78 D C 1.770 177.992 176.300 -0.131 0.000 0.982 78 D CA 1.090 55.034 54.000 -0.092 0.000 0.857 78 D CB -0.128 40.629 40.800 -0.071 0.000 0.934 78 D HN 0.410 nan 8.370 nan 0.000 0.475 79 L N 0.051 121.135 121.223 -0.232 0.000 2.162 79 L HA -0.111 4.227 4.340 -0.002 0.000 0.205 79 L C 1.862 178.623 176.870 -0.181 0.000 1.086 79 L CA 1.145 55.831 54.840 -0.257 0.000 0.778 79 L CB -0.448 41.360 42.059 -0.419 0.000 0.928 79 L HN -0.039 nan 8.230 nan 0.000 0.446 80 Y N 0.699 120.992 120.300 -0.011 0.000 2.457 80 Y HA 0.060 4.608 4.550 -0.002 0.000 0.292 80 Y C 1.269 177.179 175.900 0.017 0.000 1.125 80 Y CA -0.208 57.889 58.100 -0.005 0.000 1.254 80 Y CB -0.517 37.940 38.460 -0.005 0.000 1.012 80 Y HN 0.068 nan 8.280 nan 0.000 0.555 81 R N 0.977 121.551 120.500 0.123 0.000 2.522 81 R HA 0.336 4.675 4.340 -0.002 0.000 0.284 81 R C 0.277 176.607 176.300 0.049 0.000 1.032 81 R CA 0.045 56.217 56.100 0.121 0.000 1.049 81 R CB 0.397 30.596 30.300 -0.168 0.000 0.956 81 R HN 0.106 nan 8.270 nan 0.000 0.422 82 A N 3.922 126.820 122.820 0.129 0.000 2.340 82 A HA 0.281 4.599 4.320 -0.002 0.000 0.268 82 A C -0.403 177.132 177.584 -0.082 0.000 1.100 82 A CA -0.495 51.464 52.037 -0.130 0.000 0.803 82 A CB 0.545 19.299 19.000 -0.411 0.000 1.043 82 A HN 0.543 nan 8.150 nan 0.000 0.488 83 K N 1.422 121.682 120.400 -0.232 0.000 2.376 83 K HA 0.604 4.923 4.320 -0.002 0.000 0.257 83 K C -0.683 175.935 176.600 0.030 0.000 0.939 83 K CA -0.368 55.836 56.287 -0.137 0.000 0.809 83 K CB 1.697 33.976 32.500 -0.368 0.000 1.121 83 K HN 0.684 nan 8.250 nan 0.000 0.425 84 A N 3.011 125.923 122.820 0.154 0.000 2.409 84 A HA 0.335 4.653 4.320 -0.002 0.000 0.267 84 A C 0.074 177.813 177.584 0.258 0.000 1.127 84 A CA -0.317 51.872 52.037 0.252 0.000 0.795 84 A CB -0.366 18.858 19.000 0.375 0.000 1.061 84 A HN 0.847 nan 8.150 nan 0.000 0.502 85 Y N 0.617 121.020 120.300 0.171 0.000 2.453 85 Y HA 0.548 5.096 4.550 -0.003 0.000 0.247 85 Y C 0.292 176.238 175.900 0.076 0.000 1.124 85 Y CA -0.320 57.778 58.100 -0.003 0.000 1.243 85 Y CB 0.304 38.823 38.460 0.098 0.000 1.213 85 Y HN 0.478 nan 8.280 nan 0.000 0.523 86 K N 1.074 121.513 120.400 0.066 0.000 2.561 86 K HA 0.606 4.924 4.320 -0.002 0.000 0.254 86 K C -2.297 174.512 176.600 0.348 0.000 0.942 86 K CA -0.704 55.692 56.287 0.182 0.000 0.818 86 K CB 2.658 35.082 32.500 -0.126 0.000 1.306 86 K HN -0.052 nan 8.250 nan 0.000 0.435 87 V N 3.617 123.751 119.914 0.368 0.000 2.525 87 V HA 0.415 4.533 4.120 -0.002 0.000 0.299 87 V C -1.011 175.265 176.094 0.303 0.000 1.034 87 V CA -0.817 61.655 62.300 0.287 0.000 0.863 87 V CB 1.808 33.672 31.823 0.068 0.000 0.999 87 V HN 0.773 nan 8.190 nan 0.000 0.423 88 D N 2.554 123.179 120.400 0.375 0.000 2.419 88 D HA 0.400 5.039 4.640 -0.002 0.000 0.234 88 D C -0.556 175.924 176.300 0.299 0.000 1.014 88 D CA -0.463 53.745 54.000 0.348 0.000 0.919 88 D CB 2.580 43.630 40.800 0.417 0.000 1.366 88 D HN 0.557 nan 8.370 nan 0.000 0.490 89 Q N 0.489 120.381 119.800 0.154 0.000 2.230 89 Q HA 0.391 4.729 4.340 -0.002 0.000 0.248 89 Q C -0.835 175.029 176.000 -0.227 0.000 0.915 89 Q CA -0.712 54.991 55.803 -0.167 0.000 0.900 89 Q CB 1.368 29.996 28.738 -0.184 0.000 1.229 89 Q HN 0.182 nan 8.270 nan 0.000 0.439 90 V N 6.756 126.359 119.914 -0.517 0.000 2.521 90 V HA 0.003 4.122 4.120 -0.002 0.000 0.286 90 V C -1.582 174.313 176.094 -0.333 0.000 1.034 90 V CA -0.894 61.059 62.300 -0.578 0.000 1.045 90 V CB 0.825 32.183 31.823 -0.775 0.000 0.974 90 V HN 0.907 nan 8.190 nan 0.000 0.480 91 P HA -0.210 nan 4.420 nan 0.000 0.222 91 P C 0.560 177.752 177.300 -0.180 0.000 1.159 91 P CA 1.912 64.874 63.100 -0.230 0.000 0.920 91 P CB 0.057 31.521 31.700 -0.395 0.000 0.793 92 N N -2.340 116.248 118.700 -0.187 0.000 2.416 92 N HA 0.109 4.848 4.740 -0.002 0.000 0.267 92 N C -0.467 174.960 175.510 -0.138 0.000 1.294 92 N CA -0.180 52.789 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 -0.014 nan 8.380 nan 0.000 0.508 93 N N 0.868 119.457 118.700 -0.186 0.000 2.558 93 N HA 0.167 4.906 4.740 -0.002 0.000 0.285 93 N C -2.227 173.134 175.510 -0.249 0.000 1.112 93 N CA -1.695 51.242 53.050 -0.188 0.000 0.857 93 N CB 1.885 40.254 38.487 -0.196 0.000 1.376 93 N HN -0.059 nan 8.380 nan 0.000 0.526 94 P HA -0.069 nan 4.420 nan 0.000 0.222 94 P C 0.359 177.506 177.300 -0.256 0.000 1.147 94 P CA 1.149 64.124 63.100 -0.208 0.000 0.790 94 P CB 0.679 32.318 31.700 -0.103 0.000 0.780 95 E N -0.515 119.567 120.200 -0.197 0.000 2.299 95 E HA -0.010 4.338 4.350 -0.002 0.000 0.193 95 E C 0.801 177.289 176.600 -0.186 0.000 0.998 95 E CA 0.300 56.631 56.400 -0.115 0.000 0.851 95 E CB 0.029 29.698 29.700 -0.053 0.000 0.795 95 E HN 0.492 nan 8.360 nan 0.000 0.492 96 Q N -0.014 119.563 119.800 -0.371 0.000 2.235 96 Q HA 0.418 4.756 4.340 -0.002 0.000 0.256 96 Q C -1.252 174.328 176.000 -0.700 0.000 0.951 96 Q CA -0.354 55.232 55.803 -0.362 0.000 0.890 96 Q CB 1.367 29.916 28.738 -0.315 0.000 1.279 96 Q HN 0.060 nan 8.270 nan 0.000 0.444 97 Y N 0.267 120.431 120.300 -0.228 0.000 2.512 97 Y HA 0.438 4.986 4.550 -0.003 0.000 0.348 97 Y C -0.927 174.863 175.900 -0.182 0.000 0.990 97 Y CA -0.905 57.077 58.100 -0.196 0.000 1.033 97 Y CB 1.311 39.718 38.460 -0.089 0.000 1.259 97 Y HN 0.495 nan 8.280 nan 0.000 0.461 98 F N 1.998 122.020 119.950 0.119 0.000 2.385 98 F HA 0.670 5.195 4.527 -0.003 0.000 0.360 98 F C 0.191 176.000 175.800 0.015 0.000 1.122 98 F CA -1.248 56.732 58.000 -0.033 0.000 1.090 98 F CB 1.004 39.955 39.000 -0.082 0.000 1.150 98 F HN 0.481 nan 8.300 nan 0.000 0.472 99 A N 4.420 127.328 122.820 0.147 0.000 2.318 99 A HA 0.676 4.994 4.320 -0.002 0.000 0.317 99 A C -1.709 175.889 177.584 0.023 0.000 1.159 99 A CA -0.517 51.608 52.037 0.146 0.000 0.799 99 A CB 0.219 19.295 19.000 0.127 0.000 1.194 99 A HN 0.569 nan 8.150 nan 0.000 0.479 100 Y N 2.246 122.504 120.300 -0.069 0.000 2.341 100 Y HA 0.557 5.105 4.550 -0.002 0.000 0.340 100 Y C 0.193 175.939 175.900 -0.256 0.000 0.997 100 Y CA -0.239 57.731 58.100 -0.217 0.000 1.149 100 Y CB 1.064 39.141 38.460 -0.640 0.000 1.171 100 Y HN 0.478 nan 8.280 nan 0.000 0.494 101 I N 2.908 123.606 120.570 0.214 0.000 2.509 101 I HA 0.713 4.881 4.170 -0.002 0.000 0.293 101 I C -0.514 175.794 176.117 0.318 0.000 1.020 101 I CA -1.140 60.287 61.300 0.213 0.000 1.088 101 I CB 1.983 40.081 38.000 0.163 0.000 1.267 101 I HN 0.617 nan 8.210 nan 0.000 0.430 102 A N 5.705 128.650 122.820 0.209 0.000 2.318 102 A HA 0.802 5.120 4.320 -0.002 0.000 0.324 102 A C -1.617 175.895 177.584 -0.119 0.000 1.170 102 A CA -0.298 51.843 52.037 0.173 0.000 0.810 102 A CB 0.623 19.746 19.000 0.205 0.000 1.198 102 A HN 0.578 nan 8.150 nan 0.000 0.484 103 Y N 0.482 120.886 120.300 0.173 0.000 2.409 103 Y HA 0.482 5.031 4.550 -0.002 0.000 0.343 103 Y C 0.343 176.359 175.900 0.193 0.000 0.973 103 Y CA -0.826 57.389 58.100 0.192 0.000 1.064 103 Y CB 1.714 40.386 38.460 0.353 0.000 1.207 103 Y HN 0.810 nan 8.280 nan 0.000 0.452 104 E N 2.687 123.048 120.200 0.268 0.000 2.384 104 E HA 0.049 4.398 4.350 -0.002 0.000 0.266 104 E C 0.716 177.456 176.600 0.234 0.000 1.012 104 E CA 0.125 56.650 56.400 0.210 0.000 0.901 104 E CB 0.741 30.536 29.700 0.159 0.000 0.967 104 E HN 0.839 nan 8.360 nan 0.000 0.435 105 L N 3.444 124.791 121.223 0.207 0.000 2.051 105 L HA -0.260 4.079 4.340 -0.002 0.000 0.214 105 L C 0.742 177.719 176.870 0.178 0.000 1.076 105 L CA 1.964 56.926 54.840 0.204 0.000 0.758 105 L CB -0.186 41.959 42.059 0.144 0.000 0.890 105 L HN 0.654 nan 8.230 nan 0.000 0.433 106 D N -0.342 120.137 120.400 0.132 0.000 2.351 106 D HA -0.140 4.499 4.640 -0.002 0.000 0.216 106 D C 2.101 178.377 176.300 -0.039 0.000 0.968 106 D CA 0.727 54.785 54.000 0.098 0.000 0.899 106 D CB -0.049 40.870 40.800 0.198 0.000 0.907 106 D HN 0.383 nan 8.370 nan 0.000 0.514 107 L N -0.917 120.185 121.223 -0.202 0.000 2.478 107 L HA 0.049 4.388 4.340 -0.002 0.000 0.223 107 L C 0.153 176.585 176.870 -0.731 0.000 1.140 107 L CA 0.268 54.786 54.840 -0.536 0.000 0.842 107 L CB -0.083 41.523 42.059 -0.755 0.000 0.953 107 L HN -0.109 nan 8.230 nan 0.000 0.452 108 F N -0.429 119.481 119.950 -0.066 0.000 2.492 108 F HA 0.340 4.865 4.527 -0.003 0.000 0.327 108 F C 0.583 176.406 175.800 0.039 0.000 1.079 108 F CA -1.196 56.766 58.000 -0.062 0.000 0.967 108 F CB 1.069 39.919 39.000 -0.251 0.000 1.169 108 F HN -0.204 nan 8.300 nan 0.000 0.472 109 E N 1.358 121.715 120.200 0.263 0.000 2.289 109 E HA 0.187 4.535 4.350 -0.002 0.000 0.278 109 E C -0.912 175.837 176.600 0.248 0.000 1.032 109 E CA -0.619 55.887 56.400 0.176 0.000 0.854 109 E CB 0.665 30.421 29.700 0.093 0.000 1.046 109 E HN 0.506 nan 8.360 nan 0.000 0.409 110 E N 2.108 122.390 120.200 0.135 0.000 2.414 110 E HA 0.216 4.565 4.350 -0.002 0.000 0.263 110 E C 0.826 177.251 176.600 -0.292 0.000 1.000 110 E CA 1.113 57.516 56.400 0.005 0.000 0.914 110 E CB 0.692 30.378 29.700 -0.024 0.000 0.948 110 E HN 0.794 nan 8.360 nan 0.000 0.444 111 G N 2.381 110.665 108.800 -0.859 0.000 2.166 111 G HA2 -0.330 3.628 3.960 -0.002 0.000 0.260 111 G HA3 -0.330 3.628 3.960 -0.002 0.000 0.260 111 G C 0.268 174.680 174.900 -0.812 0.000 0.986 111 G CA 0.614 44.868 45.100 -1.408 0.000 0.683 111 G HN 0.521 nan 8.290 nan 0.000 0.527 112 S N -0.091 115.438 115.700 -0.286 0.000 2.566 112 S HA 0.613 5.082 4.470 -0.002 0.000 0.324 112 S C 1.614 176.298 174.600 0.139 0.000 1.081 112 S CA -0.844 57.354 58.200 -0.002 0.000 1.105 112 S CB 0.307 63.517 63.200 0.016 0.000 0.981 112 S HN 0.170 nan 8.310 nan 0.000 0.464 113 I N 4.220 124.842 120.570 0.086 0.000 2.252 113 I HA -0.089 4.079 4.170 -0.002 0.000 0.245 113 I C 2.697 178.672 176.117 -0.236 0.000 1.102 113 I CA 1.488 62.675 61.300 -0.188 0.000 1.385 113 I CB -1.782 36.020 38.000 -0.331 0.000 1.064 113 I HN 0.762 nan 8.210 nan 0.000 0.414 114 A N 1.036 123.824 122.820 -0.053 0.000 1.892 114 A HA -0.284 4.034 4.320 -0.002 0.000 0.218 114 A C 2.245 179.828 177.584 -0.003 0.000 1.188 114 A CA 2.253 54.301 52.037 0.017 0.000 0.631 114 A CB -1.045 17.988 19.000 0.055 0.000 0.822 114 A HN 0.549 nan 8.150 nan 0.000 0.447 115 N N -0.486 118.232 118.700 0.031 0.000 2.188 115 N HA -0.139 4.600 4.740 -0.002 0.000 0.184 115 N C 1.820 177.397 175.510 0.112 0.000 1.018 115 N CA 1.527 54.621 53.050 0.073 0.000 0.858 115 N CB -0.175 38.383 38.487 0.119 0.000 0.989 115 N HN 0.360 nan 8.380 nan 0.000 0.426 116 L N 1.603 122.870 121.223 0.075 0.000 1.989 116 L HA -0.159 4.180 4.340 -0.002 0.000 0.211 116 L C 2.538 179.322 176.870 -0.144 0.000 1.071 116 L CA 2.390 57.211 54.840 -0.032 0.000 0.749 116 L CB -1.340 40.567 42.059 -0.253 0.000 0.890 116 L HN 0.307 nan 8.230 nan 0.000 0.431 117 T N -2.819 111.549 114.554 -0.310 0.000 2.867 117 T HA -0.065 4.284 4.350 -0.002 0.000 0.268 117 T C 1.917 176.589 174.700 -0.047 0.000 1.057 117 T CA 0.898 62.834 62.100 -0.274 0.000 1.136 117 T CB -0.969 67.669 68.868 -0.382 0.000 0.874 117 T HN 0.391 nan 8.240 nan 0.000 0.466 118 A N 1.418 124.232 122.820 -0.011 0.000 1.978 118 A HA -0.029 4.290 4.320 -0.002 0.000 0.220 118 A C 2.640 180.252 177.584 0.046 0.000 1.170 118 A CA 1.918 53.971 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 0.521 nan 8.150 nan 0.000 0.448 119 S N -0.493 115.241 115.700 0.055 0.000 2.341 119 S HA 0.015 4.483 4.470 -0.002 0.000 0.216 119 S C 1.837 176.495 174.600 0.097 0.000 1.034 119 S CA 0.997 59.234 58.200 0.061 0.000 0.964 119 S CB -0.263 62.965 63.200 0.047 0.000 0.882 119 S HN 0.454 nan 8.310 nan 0.000 0.469 120 I N 2.331 122.953 120.570 0.087 0.000 2.179 120 I HA -0.081 4.087 4.170 -0.002 0.000 0.242 120 I C 1.988 178.336 176.117 0.386 0.000 1.088 120 I CA 1.514 62.932 61.300 0.195 0.000 1.357 120 I CB -1.182 36.893 38.000 0.125 0.000 1.051 120 I HN 0.397 nan 8.210 nan 0.000 0.409 121 I N -2.677 118.077 120.570 0.307 0.000 3.974 121 I HA 0.415 4.584 4.170 -0.002 0.000 0.334 121 I C 1.933 178.199 176.117 0.249 0.000 1.437 121 I CA 0.117 61.649 61.300 0.387 0.000 1.113 121 I CB -0.139 37.954 38.000 0.155 0.000 1.063 121 I HN -0.034 nan 8.210 nan 0.000 0.400 122 G N 2.538 111.447 108.800 0.182 0.000 2.545 122 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.217 122 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.217 122 G C 1.203 176.190 174.900 0.145 0.000 1.218 122 G CA 1.509 46.683 45.100 0.123 0.000 0.787 122 G HN 0.465 nan 8.290 nan 0.000 0.571 123 N N -0.726 118.071 118.700 0.161 0.000 2.380 123 N HA -0.002 4.737 4.740 -0.002 0.000 0.227 123 N C 2.218 177.851 175.510 0.205 0.000 1.139 123 N CA 0.898 54.050 53.050 0.169 0.000 0.843 123 N CB 0.054 38.624 38.487 0.140 0.000 1.327 123 N HN 0.283 nan 8.380 nan 0.000 0.470 124 V N -0.838 119.148 119.914 0.121 0.000 2.660 124 V HA -0.125 3.994 4.120 -0.002 0.000 0.257 124 V C 1.590 177.697 176.094 0.021 0.000 1.088 124 V CA 1.415 63.684 62.300 -0.052 0.000 1.106 124 V CB -1.246 30.384 31.823 -0.321 0.000 0.686 124 V HN -0.028 nan 8.190 nan 0.000 0.481 125 F N 2.158 122.165 119.950 0.095 0.000 2.661 125 F HA 0.353 4.879 4.527 -0.002 0.000 0.298 125 F C 2.239 178.174 175.800 0.226 0.000 1.137 125 F CA 1.022 59.127 58.000 0.174 0.000 1.454 125 F CB -0.384 38.713 39.000 0.161 0.000 1.103 125 F HN 0.345 nan 8.300 nan 0.000 0.577 126 G N -1.609 107.392 108.800 0.335 0.000 3.575 126 G HA2 0.046 4.005 3.960 -0.002 0.000 0.273 126 G HA3 0.046 4.005 3.960 -0.002 0.000 0.273 126 G C -0.229 174.777 174.900 0.178 0.000 1.053 126 G CA -0.163 45.071 45.100 0.223 0.000 0.803 126 G HN 0.088 nan 8.290 nan 0.000 0.528 127 F N 1.854 121.817 119.950 0.021 0.000 2.506 127 F HA 0.298 4.823 4.527 -0.003 0.000 0.371 127 F C 1.686 177.470 175.800 -0.026 0.000 1.078 127 F CA -0.356 57.628 58.000 -0.027 0.000 1.195 127 F CB 1.013 39.960 39.000 -0.088 0.000 1.099 127 F HN -0.041 nan 8.300 nan 0.000 0.548 128 K N 3.546 123.773 120.400 -0.287 0.000 2.113 128 K HA -0.231 4.088 4.320 -0.002 0.000 0.208 128 K C 2.002 178.554 176.600 -0.080 0.000 1.047 128 K CA 1.546 57.728 56.287 -0.175 0.000 0.928 128 K CB -0.214 32.145 32.500 -0.235 0.000 0.716 128 K HN 0.746 nan 8.250 nan 0.000 0.446 129 A N 0.907 123.696 122.820 -0.051 0.000 2.121 129 A HA -0.021 4.297 4.320 -0.002 0.000 0.218 129 A C 0.838 178.467 177.584 0.076 0.000 1.154 129 A CA 0.666 52.737 52.037 0.057 0.000 0.679 129 A CB 0.134 19.235 19.000 0.168 0.000 0.795 129 A HN 0.037 nan 8.150 nan 0.000 0.458 130 V N 0.281 120.256 119.914 0.102 0.000 2.370 130 V HA 0.178 4.297 4.120 -0.002 0.000 0.283 130 V C 1.181 177.305 176.094 0.051 0.000 1.023 130 V CA -0.450 61.884 62.300 0.056 0.000 0.857 130 V CB 1.516 33.357 31.823 0.030 0.000 0.985 130 V HN 0.525 nan 8.190 nan 0.000 0.443 131 K N 3.348 123.771 120.400 0.038 0.000 2.116 131 K HA 0.302 4.621 4.320 -0.002 0.000 0.203 131 K C 0.569 177.194 176.600 0.041 0.000 1.052 131 K CA 1.210 57.513 56.287 0.027 0.000 0.952 131 K CB 0.301 32.813 32.500 0.020 0.000 0.729 131 K HN 0.833 nan 8.250 nan 0.000 0.446 132 A N 0.413 123.288 122.820 0.092 0.000 2.609 132 A HA 0.662 4.980 4.320 -0.002 0.000 0.291 132 A C -2.017 175.702 177.584 0.225 0.000 1.096 132 A CA -0.745 51.419 52.037 0.213 0.000 0.684 132 A CB 1.695 20.797 19.000 0.170 0.000 1.282 132 A HN 0.118 nan 8.150 nan 0.000 0.412 133 L N 0.213 121.646 121.223 0.350 0.000 2.611 133 L HA 0.700 5.038 4.340 -0.002 0.000 0.260 133 L C -0.905 176.010 176.870 0.075 0.000 0.924 133 L CA -0.012 54.847 54.840 0.032 0.000 0.901 133 L CB 1.891 43.738 42.059 -0.354 0.000 1.369 133 L HN 0.878 nan 8.230 nan 0.000 0.415 134 R N 3.764 124.363 120.500 0.165 0.000 2.574 134 R HA 0.651 4.990 4.340 -0.002 0.000 0.288 134 R C -1.852 174.611 176.300 0.271 0.000 1.004 134 R CA -0.908 55.356 56.100 0.273 0.000 0.895 134 R CB 1.835 32.261 30.300 0.211 0.000 1.191 134 R HN 0.661 nan 8.270 nan 0.000 0.444 135 L N 4.259 125.662 121.223 0.300 0.000 2.260 135 L HA 0.260 4.599 4.340 -0.002 0.000 0.289 135 L C 0.649 177.492 176.870 -0.046 0.000 1.057 135 L CA 0.495 55.328 54.840 -0.012 0.000 0.811 135 L CB 1.180 43.267 42.059 0.048 0.000 1.184 135 L HN 0.720 nan 8.230 nan 0.000 0.429 136 E N 2.259 122.386 120.200 -0.122 0.000 2.099 136 E HA 0.111 4.460 4.350 -0.002 0.000 0.191 136 E C -0.279 176.308 176.600 -0.022 0.000 0.962 136 E CA 0.511 56.887 56.400 -0.039 0.000 0.826 136 E CB 0.416 30.047 29.700 -0.116 0.000 0.788 136 E HN 0.731 nan 8.360 nan 0.000 0.461 137 D N -1.433 118.924 120.400 -0.072 0.000 2.639 137 D HA 0.424 5.062 4.640 -0.002 0.000 0.271 137 D C -1.371 174.997 176.300 0.112 0.000 1.254 137 D CA -0.434 53.606 54.000 0.066 0.000 0.810 137 D CB 1.602 42.551 40.800 0.248 0.000 1.351 137 D HN -0.189 nan 8.370 nan 0.000 0.427 138 M N 1.067 120.729 119.600 0.103 0.000 2.470 138 M HA 0.362 4.840 4.480 -0.002 0.000 0.285 138 M C -1.162 174.985 176.300 -0.256 0.000 1.213 138 M CA -0.841 54.408 55.300 -0.086 0.000 0.901 138 M CB 2.717 35.252 32.600 -0.108 0.000 1.718 138 M HN 0.153 nan 8.290 nan 0.000 0.469 139 R N 3.364 123.476 120.500 -0.647 0.000 2.310 139 R HA 0.605 4.943 4.340 -0.002 0.000 0.324 139 R C -2.055 174.032 176.300 -0.355 0.000 0.955 139 R CA -0.351 55.416 56.100 -0.555 0.000 0.830 139 R CB 0.393 30.212 30.300 -0.802 0.000 1.154 139 R HN 0.732 nan 8.270 nan 0.000 0.458 140 L N 7.360 128.409 121.223 -0.289 0.000 2.272 140 L HA 0.470 4.809 4.340 -0.002 0.000 0.289 140 L C -1.817 174.963 176.870 -0.149 0.000 1.032 140 L CA -1.882 52.845 54.840 -0.189 0.000 0.810 140 L CB 1.913 43.857 42.059 -0.192 0.000 1.205 140 L HN 0.392 nan 8.230 nan 0.000 0.422 141 P HA 0.047 nan 4.420 nan 0.000 0.277 141 P C 0.658 177.973 177.300 0.025 0.000 1.240 141 P CA -0.627 62.461 63.100 -0.021 0.000 0.798 141 P CB 1.556 33.263 31.700 0.012 0.000 0.979 142 L N 3.189 124.417 121.223 0.008 0.000 2.021 142 L HA -0.252 4.087 4.340 -0.002 0.000 0.215 142 L C 2.639 179.554 176.870 0.076 0.000 1.074 142 L CA 2.676 57.534 54.840 0.030 0.000 0.760 142 L CB -2.032 40.040 42.059 0.021 0.000 0.889 142 L HN 0.528 nan 8.230 nan 0.000 0.433 143 A N -2.415 120.460 122.820 0.093 0.000 1.972 143 A HA -0.270 4.048 4.320 -0.002 0.000 0.219 143 A C 2.239 179.943 177.584 0.200 0.000 1.169 143 A CA 1.650 53.760 52.037 0.122 0.000 0.635 143 A CB -0.838 18.229 19.000 0.111 0.000 0.810 143 A HN 0.538 nan 8.150 nan 0.000 0.446 144 Y N -0.485 119.858 120.300 0.071 0.000 2.243 144 Y HA 0.021 4.570 4.550 -0.002 0.000 0.293 144 Y C 1.868 177.903 175.900 0.225 0.000 1.124 144 Y CA 0.836 59.011 58.100 0.126 0.000 1.159 144 Y CB -0.359 38.136 38.460 0.057 0.000 1.008 144 Y HN 0.182 nan 8.280 nan 0.000 0.527 145 L N 0.808 122.107 121.223 0.127 0.000 2.079 145 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 145 L C 2.076 179.045 176.870 0.165 0.000 1.081 145 L CA 1.694 56.578 54.840 0.073 0.000 0.752 145 L CB -0.844 41.237 42.059 0.038 0.000 0.896 145 L HN 0.053 nan 8.230 nan 0.000 0.433 146 K N -0.706 119.769 120.400 0.124 0.000 2.515 146 K HA -0.030 4.289 4.320 -0.002 0.000 0.196 146 K C 1.684 178.320 176.600 0.059 0.000 1.038 146 K CA 1.221 57.565 56.287 0.094 0.000 0.967 146 K CB -0.634 31.910 32.500 0.072 0.000 0.780 146 K HN 0.569 nan 8.250 nan 0.000 0.483 147 T N -2.290 112.283 114.554 0.031 0.000 3.107 147 T HA 0.158 4.506 4.350 -0.002 0.000 0.249 147 T C 0.418 174.903 174.700 -0.358 0.000 1.096 147 T CA -0.299 61.711 62.100 -0.151 0.000 1.012 147 T CB -0.243 68.496 68.868 -0.216 0.000 0.977 147 T HN -0.180 nan 8.240 nan 0.000 0.527 148 F N 1.139 121.010 119.950 -0.133 0.000 2.470 148 F HA 0.499 5.025 4.527 -0.002 0.000 0.329 148 F C 1.573 177.340 175.800 -0.055 0.000 1.072 148 F CA -1.274 56.659 58.000 -0.113 0.000 0.989 148 F CB 1.936 40.854 39.000 -0.137 0.000 1.193 148 F HN -0.122 nan 8.300 nan 0.000 0.481 149 Q N 1.934 121.806 119.800 0.119 0.000 2.083 149 Q HA 0.195 4.533 4.340 -0.002 0.000 0.198 149 Q C 0.889 176.930 176.000 0.068 0.000 0.969 149 Q CA 1.136 56.978 55.803 0.065 0.000 0.838 149 Q CB -0.093 28.669 28.738 0.041 0.000 0.900 149 Q HN 0.997 nan 8.270 nan 0.000 0.436 150 G N 0.499 109.350 108.800 0.085 0.000 2.828 150 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.463 150 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.463 150 G C -2.585 172.309 174.900 -0.009 0.000 1.394 150 G CA -0.523 44.588 45.100 0.018 0.000 0.862 150 G HN 0.252 nan 8.290 nan 0.000 0.540 151 P HA 0.270 nan 4.420 nan 0.000 0.260 151 P C 1.112 178.402 177.300 -0.018 0.000 1.172 151 P CA 1.080 64.154 63.100 -0.043 0.000 0.760 151 P CB 0.564 32.220 31.700 -0.073 0.000 0.773 152 A N 3.972 126.789 122.820 -0.006 0.000 1.892 152 A HA -0.185 4.133 4.320 -0.002 0.000 0.218 152 A C 1.738 179.317 177.584 -0.008 0.000 1.188 152 A CA 2.511 54.547 52.037 -0.002 0.000 0.631 152 A CB -1.286 17.719 19.000 0.008 0.000 0.822 152 A HN 0.522 nan 8.150 nan 0.000 0.447 153 T N -2.304 112.247 114.554 -0.004 0.000 3.111 153 T HA 0.480 4.829 4.350 -0.002 0.000 0.236 153 T C 1.011 175.711 174.700 0.001 0.000 0.984 153 T CA 0.883 62.985 62.100 0.003 0.000 1.195 153 T CB -0.317 68.559 68.868 0.015 0.000 0.929 153 T HN 1.767 nan 8.240 nan 0.000 0.431 154 G N 0.815 109.613 108.800 -0.004 0.000 2.721 154 G HA2 -0.121 3.837 3.960 -0.002 0.000 0.686 154 G HA3 -0.121 3.837 3.960 -0.002 0.000 0.686 154 G C 0.651 175.548 174.900 -0.004 0.000 1.236 154 G CA -0.516 44.571 45.100 -0.022 0.000 0.786 154 G HN 0.238 nan 8.290 nan 0.000 0.616 155 V N 2.551 122.450 119.914 -0.024 0.000 2.250 155 V HA -0.303 3.816 4.120 -0.002 0.000 0.253 155 V C 2.955 179.065 176.094 0.026 0.000 1.065 155 V CA 2.440 64.732 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 0.712 nan 8.190 nan 0.000 0.446 156 I N -0.735 119.854 120.570 0.033 0.000 2.142 156 I HA -0.205 3.963 4.170 -0.002 0.000 0.240 156 I C 2.381 178.551 176.117 0.088 0.000 1.078 156 I CA 1.734 63.077 61.300 0.070 0.000 1.343 156 I CB -1.286 36.743 38.000 0.048 0.000 1.046 156 I HN 0.344 nan 8.210 nan 0.000 0.405 157 L N 0.985 122.242 121.223 0.057 0.000 2.093 157 L HA -0.169 4.169 4.340 -0.002 0.000 0.208 157 L C 2.496 179.400 176.870 0.056 0.000 1.085 157 L CA 1.749 56.623 54.840 0.057 0.000 0.755 157 L CB -0.789 41.291 42.059 0.034 0.000 0.904 157 L HN 0.284 nan 8.230 nan 0.000 0.435 158 E N -0.428 119.802 120.200 0.051 0.000 2.038 158 E HA -0.284 4.065 4.350 -0.002 0.000 0.195 158 E C 2.291 178.906 176.600 0.025 0.000 1.000 158 E CA 1.588 58.024 56.400 0.060 0.000 0.803 158 E CB -0.087 29.664 29.700 0.085 0.000 0.750 158 E HN 0.500 nan 8.360 nan 0.000 0.448 159 R N 0.205 120.703 120.500 -0.004 0.000 2.096 159 R HA -0.135 4.203 4.340 -0.002 0.000 0.235 159 R C 2.348 178.493 176.300 -0.258 0.000 1.127 159 R CA 1.553 57.552 56.100 -0.168 0.000 0.968 159 R CB -0.194 30.049 30.300 -0.096 0.000 0.861 159 R HN 0.320 nan 8.270 nan 0.000 0.440 160 E N 0.338 120.569 120.200 0.053 0.000 2.106 160 E HA -0.133 4.215 4.350 -0.002 0.000 0.192 160 E C 2.070 178.701 176.600 0.051 0.000 0.984 160 E CA 0.830 57.329 56.400 0.164 0.000 0.806 160 E CB 0.035 29.850 29.700 0.191 0.000 0.750 160 E HN 0.273 nan 8.360 nan 0.000 0.458 161 R N 0.250 120.764 120.500 0.022 0.000 2.148 161 R HA -0.020 4.318 4.340 -0.002 0.000 0.223 161 R C 2.182 178.474 176.300 -0.013 0.000 1.088 161 R CA 0.727 56.838 56.100 0.019 0.000 0.985 161 R CB -0.055 30.266 30.300 0.034 0.000 0.880 161 R HN 0.218 nan 8.270 nan 0.000 0.451 162 L N -0.133 121.049 121.223 -0.068 0.000 2.416 162 L HA 0.059 4.397 4.340 -0.002 0.000 0.216 162 L C 0.184 176.942 176.870 -0.188 0.000 1.098 162 L CA 0.067 54.839 54.840 -0.112 0.000 0.840 162 L CB -0.154 41.828 42.059 -0.127 0.000 0.981 162 L HN 0.129 nan 8.230 nan 0.000 0.462 163 D N 1.489 121.719 120.400 -0.282 0.000 2.746 163 D HA -0.196 4.442 4.640 -0.002 0.000 0.236 163 D C -0.169 175.840 176.300 -0.485 0.000 1.129 163 D CA 0.853 54.663 54.000 -0.317 0.000 0.691 163 D CB -0.678 40.092 40.800 -0.050 0.000 1.077 163 D HN 0.267 nan 8.370 nan 0.000 0.432 164 K N 0.807 120.708 120.400 -0.832 0.000 2.579 164 K HA 0.539 4.858 4.320 -0.002 0.000 0.250 164 K C -0.800 175.383 176.600 -0.694 0.000 0.952 164 K CA -0.581 55.380 56.287 -0.543 0.000 0.857 164 K CB 1.018 33.330 32.500 -0.313 0.000 1.123 164 K HN -0.016 nan 8.250 nan 0.000 0.433 165 F N -0.447 119.502 119.950 -0.002 0.000 2.613 165 F HA 0.483 5.008 4.527 -0.002 0.000 0.314 165 F C 1.256 177.054 175.800 -0.003 0.000 1.075 165 F CA -0.671 57.330 58.000 0.001 0.000 0.945 165 F CB 2.183 41.184 39.000 0.000 0.000 1.310 165 F HN 0.644 nan 8.300 nan 0.000 0.467 166 G N 1.167 110.087 108.800 0.199 0.000 2.234 166 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.260 166 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.260 166 G C -0.075 174.858 174.900 0.056 0.000 0.987 166 G CA 0.318 45.481 45.100 0.104 0.000 0.625 166 G HN 0.897 nan 8.290 nan 0.000 0.532 167 R N -0.668 119.861 120.500 0.047 0.000 2.771 167 R HA 0.696 5.034 4.340 -0.002 0.000 0.274 167 R C -3.271 173.047 176.300 0.030 0.000 0.987 167 R CA -2.179 53.937 56.100 0.026 0.000 0.908 167 R CB 1.050 31.360 30.300 0.017 0.000 1.213 167 R HN 0.046 nan 8.270 nan 0.000 0.468 168 P HA -0.017 nan 4.420 nan 0.000 0.269 168 P C -0.668 176.665 177.300 0.055 0.000 1.211 168 P CA -0.014 63.119 63.100 0.055 0.000 0.781 168 P CB 0.457 32.202 31.700 0.074 0.000 0.877 169 L N 1.684 122.951 121.223 0.072 0.000 2.379 169 L HA 0.430 4.768 4.340 -0.002 0.000 0.269 169 L C 0.132 177.086 176.870 0.140 0.000 1.084 169 L CA -0.644 54.248 54.840 0.086 0.000 0.802 169 L CB 0.380 42.533 42.059 0.156 0.000 1.175 169 L HN 0.164 nan 8.230 nan 0.000 0.448 170 L N 1.113 122.415 121.223 0.132 0.000 2.341 170 L HA 0.752 5.090 4.340 -0.002 0.000 0.278 170 L C 0.221 177.216 176.870 0.209 0.000 1.005 170 L CA -0.321 54.633 54.840 0.190 0.000 0.818 170 L CB 1.811 43.969 42.059 0.165 0.000 1.259 170 L HN 0.695 nan 8.230 nan 0.000 0.418 171 G N 0.495 109.422 108.800 0.211 0.000 3.015 171 G HA2 0.654 4.613 3.960 -0.002 0.000 0.281 171 G HA3 0.654 4.613 3.960 -0.002 0.000 0.281 171 G C -1.905 173.048 174.900 0.089 0.000 1.386 171 G CA -0.546 44.641 45.100 0.145 0.000 0.959 171 G HN 0.699 nan 8.290 nan 0.000 0.522 172 C N -0.118 119.174 119.300 -0.013 0.000 3.094 172 C HA 0.657 5.115 4.460 -0.002 0.000 0.414 172 C C -0.267 174.688 174.990 -0.059 0.000 0.993 172 C CA -0.452 58.572 59.018 0.009 0.000 1.217 172 C CB 0.481 28.251 27.740 0.049 0.000 1.603 172 C HN 0.848 nan 8.230 nan 0.000 0.564 173 T N 5.171 119.708 114.554 -0.030 0.000 2.817 173 T HA 0.373 4.722 4.350 -0.002 0.000 0.293 173 T C 0.454 175.142 174.700 -0.021 0.000 0.964 173 T CA 0.217 62.301 62.100 -0.026 0.000 1.085 173 T CB 0.942 69.820 68.868 0.017 0.000 0.921 173 T HN 0.843 nan 8.240 nan 0.000 0.502 174 T N 5.587 120.113 114.554 -0.047 0.000 2.916 174 T HA 0.217 4.565 4.350 -0.002 0.000 0.303 174 T C 0.281 174.924 174.700 -0.095 0.000 1.025 174 T CA -0.350 61.651 62.100 -0.165 0.000 1.142 174 T CB 0.250 68.789 68.868 -0.548 0.000 0.947 174 T HN 0.277 nan 8.240 nan 0.000 0.544 175 K N 3.203 123.552 120.400 -0.085 0.000 2.375 175 K HA 0.469 4.788 4.320 -0.002 0.000 0.249 175 K C -2.388 174.186 176.600 -0.044 0.000 0.942 175 K CA -2.303 53.964 56.287 -0.033 0.000 0.806 175 K CB 1.478 33.979 32.500 0.002 0.000 1.227 175 K HN 0.379 nan 8.250 nan 0.000 0.430 176 P HA 0.144 nan 4.420 nan 0.000 0.269 176 P C 0.201 177.499 177.300 -0.003 0.000 1.215 176 P CA -0.159 62.929 63.100 -0.020 0.000 0.780 176 P CB 0.982 32.658 31.700 -0.039 0.000 0.898 177 K N 0.424 120.828 120.400 0.007 0.000 2.044 177 K HA -0.061 4.258 4.320 -0.002 0.000 0.210 177 K C 0.756 177.390 176.600 0.057 0.000 1.049 177 K CA 1.194 57.506 56.287 0.041 0.000 0.927 177 K CB -0.249 32.267 32.500 0.025 0.000 0.713 177 K HN 0.405 nan 8.250 nan 0.000 0.443 178 L N -1.644 119.548 121.223 -0.051 0.000 2.370 178 L HA 0.410 4.748 4.340 -0.002 0.000 0.266 178 L C 0.711 177.262 176.870 -0.532 0.000 1.002 178 L CA -0.322 54.380 54.840 -0.230 0.000 0.818 178 L CB 2.262 44.218 42.059 -0.172 0.000 1.325 178 L HN 0.442 nan 8.230 nan 0.000 0.418 179 G N 1.542 109.613 108.800 -1.215 0.000 2.316 179 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.203 179 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.203 179 G C -0.066 174.645 174.900 -0.315 0.000 0.999 179 G CA -0.626 43.915 45.100 -0.931 0.000 0.649 179 G HN 0.327 nan 8.290 nan 0.000 0.489 180 L N 2.492 123.697 121.223 -0.031 0.000 2.452 180 L HA 0.521 4.860 4.340 -0.002 0.000 0.267 180 L C 1.560 178.625 176.870 0.324 0.000 1.188 180 L CA 0.138 55.079 54.840 0.168 0.000 0.821 180 L CB 1.125 43.328 42.059 0.239 0.000 1.102 180 L HN 0.499 nan 8.230 nan 0.000 0.470 181 S N 0.572 116.413 115.700 0.234 0.000 2.655 181 S HA 0.273 4.742 4.470 -0.002 0.000 0.265 181 S C 1.110 175.840 174.600 0.218 0.000 1.240 181 S CA -0.302 58.026 58.200 0.214 0.000 0.986 181 S CB 1.335 64.603 63.200 0.114 0.000 0.985 181 S HN 0.758 nan 8.310 nan 0.000 0.562 182 G N 0.837 109.747 108.800 0.184 0.000 2.421 182 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.216 182 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.216 182 G C 1.320 176.270 174.900 0.083 0.000 1.171 182 G CA 1.160 46.400 45.100 0.232 0.000 0.775 182 G HN 0.752 nan 8.290 nan 0.000 0.543 183 K N 0.954 121.184 120.400 -0.282 0.000 2.032 183 K HA -0.098 4.221 4.320 -0.002 0.000 0.209 183 K C 2.219 178.646 176.600 -0.288 0.000 1.048 183 K CA 1.688 57.518 56.287 -0.763 0.000 0.927 183 K CB -0.330 31.773 32.500 -0.662 0.000 0.712 183 K HN 0.204 nan 8.250 nan 0.000 0.441 184 N N -0.704 117.942 118.700 -0.089 0.000 2.270 184 N HA -0.126 4.612 4.740 -0.002 0.000 0.181 184 N C 1.571 177.109 175.510 0.046 0.000 1.016 184 N CA 0.914 53.954 53.050 -0.016 0.000 0.870 184 N CB -0.296 38.201 38.487 0.017 0.000 0.979 184 N HN 0.258 nan 8.380 nan 0.000 0.431 185 Y N 1.383 121.684 120.300 0.002 0.000 2.181 185 Y HA -0.116 4.433 4.550 -0.002 0.000 0.288 185 Y C 2.449 178.351 175.900 0.005 0.000 1.146 185 Y CA 1.754 59.876 58.100 0.038 0.000 1.164 185 Y CB -0.567 37.947 38.460 0.089 0.000 0.982 185 Y HN 0.068 nan 8.280 nan 0.000 0.515 186 G N -0.398 108.504 108.800 0.170 0.000 2.422 186 G HA2 -0.249 3.709 3.960 -0.002 0.000 0.218 186 G HA3 -0.249 3.709 3.960 -0.002 0.000 0.218 186 G C 1.864 176.811 174.900 0.077 0.000 1.146 186 G CA 0.572 45.737 45.100 0.109 0.000 0.769 186 G HN 0.150 nan 8.290 nan 0.000 0.547 187 R N 0.234 120.754 120.500 0.034 0.000 2.080 187 R HA -0.066 4.272 4.340 -0.002 0.000 0.236 187 R C 2.777 179.121 176.300 0.073 0.000 1.137 187 R CA 1.418 57.554 56.100 0.060 0.000 0.943 187 R CB -1.007 29.300 30.300 0.012 0.000 0.846 187 R HN 0.308 nan 8.270 nan 0.000 0.431 188 V N 0.524 120.440 119.914 0.002 0.000 2.332 188 V HA -0.227 3.891 4.120 -0.002 0.000 0.248 188 V C 2.607 178.698 176.094 -0.005 0.000 1.055 188 V CA 1.680 63.960 62.300 -0.033 0.000 1.038 188 V CB -0.505 31.239 31.823 -0.132 0.000 0.651 188 V HN 0.080 nan 8.190 nan 0.000 0.450 189 V N -0.753 119.169 119.914 0.013 0.000 2.255 189 V HA -0.319 3.799 4.120 -0.002 0.000 0.247 189 V C 2.235 178.386 176.094 0.096 0.000 1.051 189 V CA 2.633 64.965 62.300 0.054 0.000 1.018 189 V CB -0.872 30.950 31.823 -0.002 0.000 0.641 189 V HN 0.644 nan 8.190 nan 0.000 0.445 190 Y N 1.384 121.686 120.300 0.003 0.000 2.097 190 Y HA -0.227 4.321 4.550 -0.002 0.000 0.282 190 Y C 2.630 178.532 175.900 0.005 0.000 1.152 190 Y CA 1.985 60.091 58.100 0.010 0.000 1.136 190 Y CB -0.371 38.095 38.460 0.011 0.000 0.975 190 Y HN 0.268 nan 8.280 nan 0.000 0.498 191 E N 0.336 120.446 120.200 -0.150 0.000 2.058 191 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 191 E C 2.448 178.938 176.600 -0.185 0.000 0.997 191 E CA 1.313 57.573 56.400 -0.234 0.000 0.801 191 E CB -0.889 28.763 29.700 -0.079 0.000 0.746 191 E HN 0.562 nan 8.360 nan 0.000 0.450 192 A N 1.145 123.910 122.820 -0.093 0.000 1.898 192 A HA -0.106 4.212 4.320 -0.002 0.000 0.216 192 A C 2.426 179.969 177.584 -0.069 0.000 1.181 192 A CA 1.024 53.024 52.037 -0.061 0.000 0.620 192 A CB -0.656 18.337 19.000 -0.011 0.000 0.819 192 A HN 0.157 nan 8.150 nan 0.000 0.442 193 L N -0.757 120.430 121.223 -0.060 0.000 2.027 193 L HA -0.165 4.173 4.340 -0.002 0.000 0.206 193 L C 2.653 179.460 176.870 -0.106 0.000 1.074 193 L CA 1.857 56.667 54.840 -0.049 0.000 0.745 193 L CB -0.450 41.615 42.059 0.009 0.000 0.898 193 L HN 0.448 nan 8.230 nan 0.000 0.433 194 K N 0.411 120.686 120.400 -0.209 0.000 2.063 194 K HA -0.160 4.158 4.320 -0.002 0.000 0.208 194 K C 1.958 178.456 176.600 -0.171 0.000 1.048 194 K CA 1.465 57.608 56.287 -0.241 0.000 0.928 194 K CB -0.298 31.901 32.500 -0.502 0.000 0.713 194 K HN 0.344 nan 8.250 nan 0.000 0.442 195 G N -0.800 107.899 108.800 -0.168 0.000 2.498 195 G HA2 -0.061 3.898 3.960 -0.002 0.000 0.219 195 G HA3 -0.061 3.898 3.960 -0.002 0.000 0.219 195 G C 0.900 175.741 174.900 -0.098 0.000 1.119 195 G CA 0.905 45.929 45.100 -0.127 0.000 0.766 195 G HN 0.570 nan 8.290 nan 0.000 0.552 196 G N -1.337 107.411 108.800 -0.086 0.000 2.370 196 G HA2 -0.129 3.829 3.960 -0.002 0.000 0.174 196 G HA3 -0.129 3.829 3.960 -0.002 0.000 0.174 196 G C 0.220 175.086 174.900 -0.057 0.000 1.002 196 G CA -0.285 44.773 45.100 -0.069 0.000 0.730 196 G HN 0.323 nan 8.290 nan 0.000 0.497 197 L N 1.113 122.309 121.223 -0.045 0.000 2.418 197 L HA 0.405 4.743 4.340 -0.002 0.000 0.265 197 L C 0.949 177.782 176.870 -0.061 0.000 1.143 197 L CA -0.770 54.059 54.840 -0.019 0.000 0.809 197 L CB 0.705 42.777 42.059 0.022 0.000 1.124 197 L HN -0.038 nan 8.230 nan 0.000 0.456 198 D N 0.949 121.285 120.400 -0.106 0.000 2.213 198 D HA 0.064 4.703 4.640 -0.002 0.000 0.205 198 D C -0.163 175.892 176.300 -0.407 0.000 0.961 198 D CA 1.456 55.260 54.000 -0.327 0.000 0.853 198 D CB 0.354 40.855 40.800 -0.498 0.000 0.967 198 D HN 0.118 nan 8.370 nan 0.000 0.496 199 F N -0.528 119.451 119.950 0.047 0.000 2.613 199 F HA 0.432 4.958 4.527 -0.003 0.000 0.314 199 F C 0.164 175.913 175.800 -0.085 0.000 1.075 199 F CA -1.066 56.944 58.000 0.018 0.000 0.945 199 F CB 1.704 40.750 39.000 0.077 0.000 1.310 199 F HN -0.424 nan 8.300 nan 0.000 0.467 203 D N 0.987 121.513 120.400 0.210 0.000 2.339 203 D HA 0.021 4.659 4.640 -0.002 0.000 0.245 203 D C 1.441 177.740 176.300 -0.001 0.000 1.115 203 D CA -0.099 53.950 54.000 0.080 0.000 0.917 203 D CB 1.209 42.059 40.800 0.083 0.000 1.192 203 D HN 0.403 nan 8.370 nan 0.000 0.428 204 E N 2.544 122.642 120.200 -0.168 0.000 2.233 204 E HA -0.272 4.076 4.350 -0.002 0.000 0.199 204 E C 0.618 177.135 176.600 -0.139 0.000 1.004 204 E CA 1.342 57.562 56.400 -0.300 0.000 0.819 204 E CB -0.367 28.811 29.700 -0.869 0.000 0.738 204 E HN 0.476 nan 8.360 nan 0.000 0.478 205 N N 0.764 119.429 118.700 -0.060 0.000 2.280 205 N HA 0.039 4.778 4.740 -0.002 0.000 0.192 205 N C 0.184 175.739 175.510 0.075 0.000 1.109 205 N CA -0.191 52.862 53.050 0.005 0.000 0.855 205 N CB 0.153 38.653 38.487 0.021 0.000 0.974 205 N HN 0.063 nan 8.380 nan 0.000 0.482 206 I N 1.772 122.398 120.570 0.094 0.000 2.322 206 I HA 0.186 4.355 4.170 -0.002 0.000 0.292 206 I C 0.200 176.356 176.117 0.066 0.000 1.060 206 I CA 0.076 61.455 61.300 0.132 0.000 1.309 206 I CB 0.005 38.099 38.000 0.156 0.000 1.415 206 I HN 0.182 nan 8.210 nan 0.000 0.492 207 N N 3.328 122.052 118.700 0.040 0.000 3.490 207 N HA 0.129 4.868 4.740 -0.002 0.000 0.213 207 N C -0.340 175.185 175.510 0.024 0.000 1.237 207 N CA -0.299 52.759 53.050 0.014 0.000 1.142 207 N CB 0.675 39.143 38.487 -0.032 0.000 1.246 207 N HN 0.411 nan 8.380 nan 0.000 0.684 208 S N 0.415 116.099 115.700 -0.026 0.000 2.653 208 S HA 0.408 4.876 4.470 -0.002 0.000 0.268 208 S C -1.942 172.573 174.600 -0.142 0.000 1.153 208 S CA -0.374 57.822 58.200 -0.007 0.000 1.036 208 S CB 0.997 64.284 63.200 0.145 0.000 1.103 208 S HN 0.254 nan 8.310 nan 0.000 0.466 209 Q N 3.252 122.846 119.800 -0.343 0.000 2.544 209 Q HA 0.501 4.840 4.340 -0.002 0.000 0.291 209 Q C -2.090 173.622 176.000 -0.480 0.000 1.068 209 Q CA -1.877 53.641 55.803 -0.476 0.000 0.785 209 Q CB 1.542 29.781 28.738 -0.831 0.000 1.481 209 Q HN 0.248 nan 8.270 nan 0.000 0.430 210 P HA -0.224 nan 4.420 nan 0.000 0.218 210 P C 0.601 177.848 177.300 -0.087 0.000 1.154 210 P CA 1.586 64.610 63.100 -0.127 0.000 0.872 210 P CB 0.023 31.718 31.700 -0.007 0.000 0.790 211 F N -2.776 117.196 119.950 0.037 0.000 2.407 211 F HA 0.241 4.768 4.527 -0.002 0.000 0.299 211 F C 1.023 176.854 175.800 0.050 0.000 1.097 211 F CA 0.229 58.255 58.000 0.043 0.000 1.422 211 F CB -0.598 38.432 39.000 0.049 0.000 1.067 211 F HN -0.159 nan 8.300 nan 0.000 0.539 212 M N 1.145 120.600 119.600 -0.242 0.000 2.331 212 M HA 0.324 4.803 4.480 -0.002 0.000 0.249 212 M C -1.405 174.793 176.300 -0.170 0.000 1.010 212 M CA -0.539 54.719 55.300 -0.069 0.000 0.939 212 M CB 1.167 33.850 32.600 0.137 0.000 2.126 212 M HN -0.171 nan 8.290 nan 0.000 0.472 213 R N 3.049 123.496 120.500 -0.087 0.000 2.546 213 R HA 0.380 4.719 4.340 -0.002 0.000 0.266 213 R C 0.973 177.261 176.300 -0.019 0.000 1.086 213 R CA -0.231 55.826 56.100 -0.071 0.000 1.160 213 R CB 0.379 30.604 30.300 -0.124 0.000 1.138 213 R HN 0.957 nan 8.270 nan 0.000 0.567 214 W N 1.639 122.862 121.300 -0.127 0.000 2.418 214 W HA -0.019 4.639 4.660 -0.004 0.000 0.292 214 W C 1.086 177.508 176.519 -0.162 0.000 1.213 214 W CA 0.351 57.610 57.345 -0.143 0.000 1.283 214 W CB -0.522 28.777 29.460 -0.269 0.000 1.119 214 W HN 0.425 nan 8.180 nan 0.000 0.542 215 R N 1.169 121.140 120.500 -0.881 0.000 2.096 215 R HA -0.151 4.188 4.340 -0.002 0.000 0.235 215 R C 2.052 178.272 176.300 -0.133 0.000 1.127 215 R CA 2.248 57.931 56.100 -0.694 0.000 0.968 215 R CB -0.286 29.413 30.300 -1.001 0.000 0.861 215 R HN 0.217 nan 8.270 nan 0.000 0.440 216 E N 0.210 120.355 120.200 -0.092 0.000 2.077 216 E HA -0.172 4.176 4.350 -0.002 0.000 0.193 216 E C 1.973 178.717 176.600 0.240 0.000 0.989 216 E CA 1.016 57.453 56.400 0.063 0.000 0.800 216 E CB -0.125 29.692 29.700 0.195 0.000 0.746 216 E HN 0.203 nan 8.360 nan 0.000 0.452 217 R N -0.418 120.237 120.500 0.258 0.000 2.081 217 R HA -0.163 4.176 4.340 -0.002 0.000 0.235 217 R C 1.816 178.333 176.300 0.361 0.000 1.131 217 R CA 1.231 57.508 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 0.434 120.826 120.300 0.152 0.000 2.145 218 Y HA -0.213 4.336 4.550 -0.002 0.000 0.286 218 Y C 2.157 178.059 175.900 0.003 0.000 1.145 218 Y CA 0.801 58.971 58.100 0.116 0.000 1.148 218 Y CB -0.541 38.046 38.460 0.212 0.000 0.981 218 Y HN 0.066 nan 8.280 nan 0.000 0.507 219 L N -1.450 119.862 121.223 0.149 0.000 1.994 219 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 219 L C 2.257 179.082 176.870 -0.074 0.000 1.071 219 L CA 1.756 56.563 54.840 -0.054 0.000 0.745 219 L CB -1.676 40.263 42.059 -0.200 0.000 0.892 219 L HN 0.134 nan 8.230 nan 0.000 0.431 220 F N -0.045 119.944 119.950 0.066 0.000 2.186 220 F HA -0.144 4.382 4.527 -0.001 0.000 0.299 220 F C 2.625 178.439 175.800 0.022 0.000 1.090 220 F CA 1.288 59.313 58.000 0.041 0.000 1.307 220 F CB -1.254 37.781 39.000 0.058 0.000 1.019 220 F HN 0.060 nan 8.300 nan 0.000 0.489 221 T N -0.015 114.655 114.554 0.194 0.000 2.708 221 T HA -0.189 4.160 4.350 -0.002 0.000 0.266 221 T C 2.146 176.870 174.700 0.040 0.000 1.037 221 T CA 1.280 63.405 62.100 0.042 0.000 1.146 221 T CB -0.166 68.648 68.868 -0.090 0.000 0.865 221 T HN 0.021 nan 8.240 nan 0.000 0.435 222 M N 0.928 120.549 119.600 0.033 0.000 2.213 222 M HA -0.030 4.448 4.480 -0.002 0.000 0.263 222 M C 2.287 178.606 176.300 0.032 0.000 1.062 222 M CA 1.288 56.600 55.300 0.020 0.000 1.105 222 M CB -1.046 31.539 32.600 -0.024 0.000 1.385 222 M HN 0.232 nan 8.290 nan 0.000 0.417 223 E N 0.778 121.002 120.200 0.040 0.000 2.051 223 E HA -0.109 4.240 4.350 -0.002 0.000 0.192 223 E C 1.929 178.551 176.600 0.037 0.000 0.991 223 E CA 2.063 58.485 56.400 0.036 0.000 0.799 223 E CB -0.271 29.467 29.700 0.063 0.000 0.748 223 E HN 0.360 nan 8.360 nan 0.000 0.449 224 A N 0.173 123.035 122.820 0.069 0.000 1.902 224 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 224 A C 2.561 180.247 177.584 0.170 0.000 1.181 224 A CA 1.659 53.763 52.037 0.111 0.000 0.623 224 A CB -0.841 18.248 19.000 0.148 0.000 0.818 224 A HN 0.212 nan 8.150 nan 0.000 0.443 225 V N 1.007 120.993 119.914 0.120 0.000 2.295 225 V HA -0.269 3.849 4.120 -0.002 0.000 0.246 225 V C 2.317 178.474 176.094 0.105 0.000 1.049 225 V CA 2.179 64.551 62.300 0.121 0.000 1.024 225 V CB -0.825 31.064 31.823 0.110 0.000 0.648 225 V HN 0.589 nan 8.190 nan 0.000 0.447 226 N N -0.246 118.500 118.700 0.078 0.000 2.216 226 N HA -0.117 4.621 4.740 -0.002 0.000 0.183 226 N C 1.878 177.431 175.510 0.072 0.000 1.017 226 N CA 1.018 54.105 53.050 0.061 0.000 0.861 226 N CB -0.119 38.390 38.487 0.037 0.000 0.986 226 N HN 0.511 nan 8.380 nan 0.000 0.428 227 K N 1.129 121.577 120.400 0.080 0.000 2.026 227 K HA -0.037 4.282 4.320 -0.002 0.000 0.208 227 K C 2.116 178.858 176.600 0.237 0.000 1.048 227 K CA 1.111 57.459 56.287 0.100 0.000 0.929 227 K CB -0.131 32.335 32.500 -0.057 0.000 0.713 227 K HN 0.086 nan 8.250 nan 0.000 0.439 228 A N 1.000 124.000 122.820 0.300 0.000 1.908 228 A HA -0.205 4.113 4.320 -0.002 0.000 0.218 228 A C 2.263 179.903 177.584 0.093 0.000 1.181 228 A CA 2.152 54.305 52.037 0.193 0.000 0.627 228 A CB -0.735 18.344 19.000 0.132 0.000 0.818 228 A HN 0.301 nan 8.150 nan 0.000 0.445 229 S N -0.408 115.340 115.700 0.079 0.000 2.359 229 S HA -0.086 4.382 4.470 -0.002 0.000 0.224 229 S C 2.189 176.815 174.600 0.043 0.000 1.035 229 S CA 1.715 59.941 58.200 0.045 0.000 1.018 229 S CB -0.509 62.717 63.200 0.043 0.000 0.876 229 S HN 0.867 nan 8.310 nan 0.000 0.448 230 A N 0.858 123.712 122.820 0.057 0.000 1.972 230 A HA 0.239 4.557 4.320 -0.002 0.000 0.219 230 A C 2.314 179.929 177.584 0.052 0.000 1.169 230 A CA 1.730 53.796 52.037 0.048 0.000 0.635 230 A CB -1.033 17.996 19.000 0.049 0.000 0.810 230 A HN 0.744 nan 8.150 nan 0.000 0.446 231 A N -0.768 122.096 122.820 0.073 0.000 2.067 231 A HA 0.078 4.397 4.320 -0.002 0.000 0.217 231 A C 2.185 179.784 177.584 0.025 0.000 1.156 231 A CA 2.045 54.119 52.037 0.063 0.000 0.683 231 A CB -0.590 18.470 19.000 0.099 0.000 0.808 231 A HN 0.713 nan 8.150 nan 0.000 0.455 232 T N -6.041 108.522 114.554 0.015 0.000 2.978 232 T HA 0.416 4.764 4.350 -0.002 0.000 0.248 232 T C 1.389 176.087 174.700 -0.004 0.000 1.018 232 T CA 1.134 63.231 62.100 -0.005 0.000 1.026 232 T CB 0.169 69.025 68.868 -0.020 0.000 1.032 232 T HN 1.619 nan 8.240 nan 0.000 0.485 233 G N 1.325 110.127 108.800 0.003 0.000 2.147 233 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.244 233 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.244 233 G C -0.317 174.578 174.900 -0.008 0.000 1.005 233 G CA 0.211 45.312 45.100 0.002 0.000 0.713 233 G HN 0.684 nan 8.290 nan 0.000 0.515 234 E N -1.192 118.998 120.200 -0.017 0.000 2.281 234 E HA 0.591 4.939 4.350 -0.002 0.000 0.262 234 E C -0.111 176.469 176.600 -0.033 0.000 0.933 234 E CA -1.081 55.297 56.400 -0.037 0.000 0.809 234 E CB 2.416 32.080 29.700 -0.060 0.000 1.242 234 E HN 0.056 nan 8.360 nan 0.000 0.418 235 V N 2.973 122.856 119.914 -0.052 0.000 2.488 235 V HA 0.163 4.281 4.120 -0.002 0.000 0.277 235 V C 0.089 176.142 176.094 -0.069 0.000 1.046 235 V CA -0.027 62.250 62.300 -0.038 0.000 0.986 235 V CB 0.596 32.396 31.823 -0.038 0.000 0.989 235 V HN 0.474 nan 8.190 nan 0.000 0.475 236 K N 2.859 123.247 120.400 -0.020 0.000 2.350 236 K HA 0.870 5.189 4.320 -0.002 0.000 0.241 236 K C 0.004 176.662 176.600 0.097 0.000 0.994 236 K CA -0.505 55.772 56.287 -0.017 0.000 0.839 236 K CB 2.431 34.945 32.500 0.023 0.000 1.244 236 K HN 0.846 nan 8.250 nan 0.000 0.443 237 G N -0.141 108.790 108.800 0.218 0.000 2.677 237 G HA2 0.435 4.393 3.960 -0.002 0.000 0.291 237 G HA3 0.435 4.393 3.960 -0.002 0.000 0.291 237 G C -2.093 173.106 174.900 0.499 0.000 1.435 237 G CA -0.414 44.932 45.100 0.411 0.000 0.826 237 G HN 0.600 nan 8.290 nan 0.000 0.491 238 H N -0.328 118.907 119.070 0.275 0.000 2.759 238 H HA 0.568 5.122 4.556 -0.003 0.000 0.354 238 H C -1.198 174.247 175.328 0.195 0.000 1.074 238 H CA -0.786 55.372 56.048 0.183 0.000 1.226 238 H CB 1.097 30.930 29.762 0.119 0.000 1.648 238 H HN 0.365 nan 8.280 nan 0.000 0.529 239 Y N 5.436 125.462 120.300 -0.457 0.000 2.637 239 Y HA 0.129 4.677 4.550 -0.003 0.000 0.350 239 Y C 0.169 175.873 175.900 -0.327 0.000 1.069 239 Y CA -0.620 57.248 58.100 -0.387 0.000 1.397 239 Y CB -0.602 37.583 38.460 -0.457 0.000 1.163 239 Y HN 0.446 nan 8.280 nan 0.000 0.527 240 L N 4.097 125.295 121.223 -0.042 0.000 2.313 240 L HA 0.192 4.531 4.340 -0.002 0.000 0.282 240 L C 0.751 177.581 176.870 -0.066 0.000 1.092 240 L CA 0.009 54.755 54.840 -0.157 0.000 0.831 240 L CB 0.454 42.182 42.059 -0.551 0.000 1.159 240 L HN 0.604 nan 8.230 nan 0.000 0.442 241 N N 2.284 121.001 118.700 0.029 0.000 2.401 241 N HA 0.145 4.884 4.740 -0.002 0.000 0.255 241 N C 0.696 176.261 175.510 0.092 0.000 1.110 241 N CA -0.456 52.631 53.050 0.061 0.000 0.949 241 N CB 1.141 39.665 38.487 0.062 0.000 1.110 241 N HN 0.522 nan 8.380 nan 0.000 0.490 242 V N 0.732 120.655 119.914 0.014 0.000 3.596 242 V HA 0.157 4.276 4.120 -0.002 0.000 0.289 242 V C 0.647 176.648 176.094 -0.154 0.000 1.336 242 V CA -0.194 62.064 62.300 -0.070 0.000 1.137 242 V CB -0.423 31.324 31.823 -0.128 0.000 0.966 242 V HN 0.423 nan 8.190 nan 0.000 0.428 243 T N 3.067 117.559 114.554 -0.103 0.000 2.908 243 T HA 0.552 4.900 4.350 -0.002 0.000 0.301 243 T C 0.190 174.799 174.700 -0.150 0.000 1.019 243 T CA 1.117 63.150 62.100 -0.113 0.000 1.152 243 T CB 0.619 69.446 68.868 -0.068 0.000 0.966 243 T HN 1.089 nan 8.240 nan 0.000 0.540 244 A N 2.009 124.731 122.820 -0.162 0.000 2.581 244 A HA 0.820 5.139 4.320 -0.002 0.000 0.290 244 A C 1.030 178.535 177.584 -0.132 0.000 1.119 244 A CA -0.216 51.720 52.037 -0.169 0.000 0.670 244 A CB 0.332 19.189 19.000 -0.238 0.000 1.280 244 A HN 0.763 nan 8.150 nan 0.000 0.425 245 A N -0.321 122.431 122.820 -0.112 0.000 1.930 245 A HA 0.344 4.663 4.320 -0.002 0.000 0.217 245 A C 1.324 178.856 177.584 -0.087 0.000 1.175 245 A CA 2.405 54.391 52.037 -0.086 0.000 0.627 245 A CB -0.767 18.193 19.000 -0.067 0.000 0.815 245 A HN 1.932 nan 8.150 nan 0.000 0.443 246 T N -5.483 109.013 114.554 -0.097 0.000 2.930 246 T HA 0.513 4.862 4.350 -0.002 0.000 0.290 246 T C 0.625 175.253 174.700 -0.119 0.000 1.052 246 T CA -0.128 61.920 62.100 -0.087 0.000 1.017 246 T CB 1.337 70.170 68.868 -0.059 0.000 1.137 246 T HN -0.005 nan 8.240 nan 0.000 0.511 247 M N 0.628 120.162 119.600 -0.110 0.000 2.117 247 M HA 0.036 4.515 4.480 -0.002 0.000 0.262 247 M C 1.854 178.082 176.300 -0.121 0.000 1.065 247 M CA 1.764 56.959 55.300 -0.175 0.000 1.114 247 M CB -0.972 31.553 32.600 -0.125 0.000 1.361 247 M HN 0.809 nan 8.290 nan 0.000 0.408 248 E N -0.275 119.927 120.200 0.003 0.000 2.077 248 E HA -0.219 4.129 4.350 -0.002 0.000 0.193 248 E C 1.976 178.575 176.600 -0.002 0.000 0.989 248 E CA 1.489 57.933 56.400 0.075 0.000 0.800 248 E CB -0.300 29.426 29.700 0.043 0.000 0.746 248 E HN 0.501 nan 8.360 nan 0.000 0.452 249 E N 0.063 120.213 120.200 -0.082 0.000 2.106 249 E HA -0.083 4.266 4.350 -0.002 0.000 0.192 249 E C 1.825 178.268 176.600 -0.262 0.000 0.984 249 E CA 1.124 57.430 56.400 -0.158 0.000 0.806 249 E CB -0.071 29.533 29.700 -0.160 0.000 0.750 249 E HN 0.253 nan 8.360 nan 0.000 0.458 250 M N -0.903 118.537 119.600 -0.265 0.000 2.117 250 M HA -0.164 4.314 4.480 -0.002 0.000 0.262 250 M C 1.774 177.868 176.300 -0.343 0.000 1.065 250 M CA 1.285 56.380 55.300 -0.343 0.000 1.114 250 M CB -0.408 31.966 32.600 -0.377 0.000 1.361 250 M HN 0.168 nan 8.290 nan 0.000 0.408 251 Y N 0.412 120.536 120.300 -0.292 0.000 2.165 251 Y HA -0.186 4.363 4.550 -0.001 0.000 0.286 251 Y C 2.681 178.442 175.900 -0.232 0.000 1.155 251 Y CA 1.339 59.249 58.100 -0.316 0.000 1.164 251 Y CB -1.124 37.227 38.460 -0.182 0.000 0.978 251 Y HN 0.234 nan 8.280 nan 0.000 0.513 252 A N 0.158 122.970 122.820 -0.013 0.000 1.908 252 A HA -0.221 4.097 4.320 -0.002 0.000 0.218 252 A C 2.354 179.904 177.584 -0.056 0.000 1.181 252 A CA 1.873 53.906 52.037 -0.006 0.000 0.627 252 A CB -0.530 18.459 19.000 -0.019 0.000 0.818 252 A HN 0.426 nan 8.150 nan 0.000 0.445 253 R N -0.654 119.612 120.500 -0.390 0.000 2.075 253 R HA -0.001 4.338 4.340 -0.002 0.000 0.232 253 R C 2.541 178.870 176.300 0.049 0.000 1.126 253 R CA 1.115 56.922 56.100 -0.490 0.000 0.963 253 R CB -0.493 29.339 30.300 -0.779 0.000 0.858 253 R HN 0.496 nan 8.270 nan 0.000 0.435 254 A N 1.641 124.371 122.820 -0.150 0.000 1.883 254 A HA -0.214 4.104 4.320 -0.002 0.000 0.217 254 A C 1.760 179.356 177.584 0.019 0.000 1.186 254 A CA 1.803 53.667 52.037 -0.288 0.000 0.624 254 A CB -0.726 17.658 19.000 -1.026 0.000 0.822 254 A HN 0.398 nan 8.150 nan 0.000 0.444 255 N N -1.715 117.064 118.700 0.132 0.000 2.244 255 N HA -0.096 4.643 4.740 -0.002 0.000 0.183 255 N C 1.465 177.231 175.510 0.428 0.000 1.016 255 N CA 1.199 54.478 53.050 0.383 0.000 0.866 255 N CB -0.206 38.462 38.487 0.302 0.000 0.980 255 N HN 0.472 nan 8.380 nan 0.000 0.430 256 F N 1.925 122.037 119.950 0.270 0.000 2.146 256 F HA 0.052 4.578 4.527 -0.002 0.000 0.298 256 F C 2.217 178.234 175.800 0.360 0.000 1.096 256 F CA 0.780 58.968 58.000 0.314 0.000 1.275 256 F CB -0.702 38.544 39.000 0.411 0.000 1.008 256 F HN -0.033 nan 8.300 nan 0.000 0.480 257 A N 0.353 123.420 122.820 0.413 0.000 1.940 257 A HA -0.234 4.085 4.320 -0.002 0.000 0.219 257 A C 2.420 180.103 177.584 0.165 0.000 1.176 257 A CA 1.819 53.980 52.037 0.207 0.000 0.631 257 A CB -0.838 18.279 19.000 0.195 0.000 0.814 257 A HN 0.370 nan 8.150 nan 0.000 0.446 258 K N -0.066 120.512 120.400 0.295 0.000 2.026 258 K HA -0.198 4.120 4.320 -0.002 0.000 0.208 258 K C 1.881 178.573 176.600 0.154 0.000 1.048 258 K CA 1.875 58.322 56.287 0.266 0.000 0.929 258 K CB -0.271 32.472 32.500 0.406 0.000 0.713 258 K HN 0.649 nan 8.250 nan 0.000 0.439 259 E N 0.462 120.762 120.200 0.166 0.000 2.118 259 E HA -0.161 4.188 4.350 -0.002 0.000 0.195 259 E C 1.949 178.564 176.600 0.025 0.000 0.992 259 E CA 1.123 57.592 56.400 0.116 0.000 0.804 259 E CB -0.055 29.763 29.700 0.198 0.000 0.741 259 E HN 0.316 nan 8.360 nan 0.000 0.458 260 L N -0.541 120.640 121.223 -0.070 0.000 2.552 260 L HA 0.077 4.415 4.340 -0.002 0.000 0.227 260 L C 1.319 178.168 176.870 -0.034 0.000 1.146 260 L CA 0.427 55.201 54.840 -0.110 0.000 0.858 260 L CB -0.129 41.778 42.059 -0.253 0.000 0.969 260 L HN 0.294 nan 8.230 nan 0.000 0.451 261 G N 0.082 108.887 108.800 0.008 0.000 2.137 261 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.237 261 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.237 261 G C 0.306 175.228 174.900 0.037 0.000 1.002 261 G CA 0.363 45.479 45.100 0.025 0.000 0.702 261 G HN 0.306 nan 8.290 nan 0.000 0.515 262 S N -1.196 114.528 115.700 0.041 0.000 2.564 262 S HA 0.382 4.851 4.470 -0.002 0.000 0.278 262 S C 1.563 176.208 174.600 0.076 0.000 1.333 262 S CA 0.375 58.610 58.200 0.058 0.000 1.048 262 S CB 1.556 64.780 63.200 0.040 0.000 0.900 262 S HN 1.187 nan 8.310 nan 0.000 0.505 263 V N 5.798 125.770 119.914 0.096 0.000 3.129 263 V HA 0.399 4.518 4.120 -0.002 0.000 0.259 263 V C 0.505 176.641 176.094 0.070 0.000 1.116 263 V CA 1.082 63.440 62.300 0.097 0.000 1.127 263 V CB -0.563 31.345 31.823 0.142 0.000 0.742 263 V HN 0.756 nan 8.190 nan 0.000 0.474 264 I N -0.166 120.433 120.570 0.048 0.000 2.918 264 I HA 0.472 4.641 4.170 -0.002 0.000 0.301 264 I C -1.221 174.864 176.117 -0.054 0.000 1.312 264 I CA -1.022 60.238 61.300 -0.066 0.000 1.007 264 I CB 2.270 40.133 38.000 -0.229 0.000 1.281 264 I HN 0.162 nan 8.210 nan 0.000 0.440 265 I N 3.358 123.871 120.570 -0.095 0.000 3.174 265 I HA 0.678 4.847 4.170 -0.002 0.000 0.313 265 I C -1.178 174.872 176.117 -0.112 0.000 1.155 265 I CA -0.980 60.283 61.300 -0.061 0.000 0.977 265 I CB 2.238 40.244 38.000 0.010 0.000 1.248 265 I HN 0.692 nan 8.210 nan 0.000 0.453 266 M N 2.931 122.510 119.600 -0.035 0.000 2.550 266 M HA 0.796 5.275 4.480 -0.002 0.000 0.292 266 M C -1.533 174.789 176.300 0.037 0.000 1.221 266 M CA -0.724 54.598 55.300 0.038 0.000 0.873 266 M CB 2.800 35.511 32.600 0.186 0.000 1.727 266 M HN 0.750 nan 8.290 nan 0.000 0.459 267 I N -1.693 118.906 120.570 0.048 0.000 3.042 267 I HA 0.749 4.917 4.170 -0.002 0.000 0.310 267 I C -1.416 174.736 176.117 0.059 0.000 1.117 267 I CA -0.816 60.493 61.300 0.015 0.000 1.003 267 I CB 2.271 40.257 38.000 -0.023 0.000 1.228 267 I HN 0.587 nan 8.210 nan 0.000 0.443 271 V N 2.484 122.414 119.914 0.026 0.000 2.828 271 V HA -0.224 3.894 4.120 -0.002 0.000 0.260 271 V C 2.378 178.447 176.094 -0.042 0.000 1.101 271 V CA 2.260 64.554 62.300 -0.010 0.000 1.123 271 V CB -0.513 31.310 31.823 -0.001 0.000 0.704 271 V HN 0.527 nan 8.190 nan 0.000 0.493 272 I N -1.457 119.088 120.570 -0.042 0.000 2.493 272 I HA 0.319 4.488 4.170 -0.002 0.000 0.254 272 I C 1.079 177.147 176.117 -0.081 0.000 1.160 272 I CA 0.935 62.196 61.300 -0.064 0.000 1.445 272 I CB -0.813 37.145 38.000 -0.069 0.000 1.086 272 I HN 0.349 nan 8.210 nan 0.000 0.433 273 G N -0.067 108.677 108.800 -0.094 0.000 2.619 273 G HA2 -0.220 3.738 3.960 -0.002 0.000 0.686 273 G HA3 -0.220 3.738 3.960 -0.002 0.000 0.686 273 G C -0.298 174.570 174.900 -0.054 0.000 1.256 273 G CA -0.129 44.861 45.100 -0.182 0.000 0.826 273 G HN 0.119 nan 8.290 nan 0.000 0.619 274 Y N 0.383 120.678 120.300 -0.008 0.000 2.145 274 Y HA -0.087 4.462 4.550 -0.003 0.000 0.286 274 Y C 3.384 179.273 175.900 -0.017 0.000 1.145 274 Y CA 2.384 60.477 58.100 -0.011 0.000 1.148 274 Y CB -1.272 37.165 38.460 -0.038 0.000 0.981 274 Y HN 0.629 nan 8.280 nan 0.000 0.507 275 T N 0.153 114.779 114.554 0.120 0.000 2.708 275 T HA -0.176 4.172 4.350 -0.002 0.000 0.266 275 T C 2.242 176.952 174.700 0.017 0.000 1.037 275 T CA 1.498 63.632 62.100 0.056 0.000 1.146 275 T CB -0.658 68.225 68.868 0.026 0.000 0.865 275 T HN 0.419 nan 8.240 nan 0.000 0.435 276 A N 0.998 123.808 122.820 -0.016 0.000 1.933 276 A HA -0.015 4.303 4.320 -0.002 0.000 0.218 276 A C 2.283 179.839 177.584 -0.046 0.000 1.175 276 A CA 1.159 53.155 52.037 -0.068 0.000 0.628 276 A CB -0.768 18.175 19.000 -0.095 0.000 0.814 276 A HN 0.523 nan 8.150 nan 0.000 0.444 277 I N -0.614 119.965 120.570 0.015 0.000 2.179 277 I HA -0.320 3.848 4.170 -0.002 0.000 0.242 277 I C 2.833 178.978 176.117 0.046 0.000 1.088 277 I CA 1.569 62.893 61.300 0.039 0.000 1.357 277 I CB -0.451 37.611 38.000 0.103 0.000 1.051 277 I HN 0.434 nan 8.210 nan 0.000 0.409 278 Q N 0.010 119.847 119.800 0.062 0.000 2.124 278 Q HA -0.186 4.152 4.340 -0.002 0.000 0.202 278 Q C 2.249 178.283 176.000 0.057 0.000 0.977 278 Q CA 2.114 57.954 55.803 0.062 0.000 0.850 278 Q CB -0.271 28.503 28.738 0.060 0.000 0.901 278 Q HN 0.527 nan 8.270 nan 0.000 0.429 279 T N 0.847 115.422 114.554 0.035 0.000 2.746 279 T HA -0.117 4.232 4.350 -0.002 0.000 0.267 279 T C 1.756 176.503 174.700 0.078 0.000 1.039 279 T CA 1.001 63.129 62.100 0.047 0.000 1.142 279 T CB -0.026 68.824 68.868 -0.029 0.000 0.866 279 T HN 0.159 nan 8.240 nan 0.000 0.444 280 M N 0.954 120.562 119.600 0.013 0.000 2.254 280 M HA 0.184 4.663 4.480 -0.002 0.000 0.265 280 M C 2.731 179.138 176.300 0.179 0.000 1.066 280 M CA 0.739 56.080 55.300 0.068 0.000 1.123 280 M CB -1.426 31.148 32.600 -0.043 0.000 1.388 280 M HN 0.300 nan 8.290 nan 0.000 0.425 281 A N 0.111 123.000 122.820 0.115 0.000 1.930 281 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 281 A C 2.346 179.999 177.584 0.114 0.000 1.175 281 A CA 1.809 53.907 52.037 0.101 0.000 0.627 281 A CB -0.563 18.478 19.000 0.069 0.000 0.815 281 A HN 0.469 nan 8.150 nan 0.000 0.443 282 K N -1.695 118.781 120.400 0.126 0.000 2.025 282 K HA -0.213 4.106 4.320 -0.002 0.000 0.207 282 K C 1.868 178.555 176.600 0.144 0.000 1.049 282 K CA 1.581 57.935 56.287 0.111 0.000 0.933 282 K CB -0.336 32.231 32.500 0.112 0.000 0.714 282 K HN 0.625 nan 8.250 nan 0.000 0.438 283 W N 1.256 122.601 121.300 0.074 0.000 2.335 283 W HA -0.260 4.397 4.660 -0.004 0.000 0.311 283 W C 1.965 178.521 176.519 0.062 0.000 1.213 283 W CA 2.618 60.025 57.345 0.104 0.000 1.274 283 W CB -0.423 29.146 29.460 0.181 0.000 1.148 283 W HN 0.202 nan 8.180 nan 0.000 0.498 284 A N 0.464 123.423 122.820 0.232 0.000 1.902 284 A HA -0.227 4.091 4.320 -0.002 0.000 0.217 284 A C 1.930 179.456 177.584 -0.096 0.000 1.181 284 A CA 2.195 54.266 52.037 0.058 0.000 0.623 284 A CB -0.930 18.163 19.000 0.155 0.000 0.818 284 A HN 0.340 nan 8.150 nan 0.000 0.443 285 R N 0.543 121.015 120.500 -0.047 0.000 2.073 285 R HA -0.124 4.214 4.340 -0.002 0.000 0.234 285 R C 1.129 177.359 176.300 -0.117 0.000 1.134 285 R CA 2.151 58.214 56.100 -0.061 0.000 0.952 285 R CB -0.695 29.591 30.300 -0.023 0.000 0.850 285 R HN 0.455 nan 8.270 nan 0.000 0.433 286 D N -0.282 120.021 120.400 -0.161 0.000 2.312 286 D HA -0.050 4.588 4.640 -0.002 0.000 0.211 286 D C 0.320 176.439 176.300 -0.302 0.000 0.964 286 D CA 0.862 54.743 54.000 -0.198 0.000 0.877 286 D CB -0.018 40.672 40.800 -0.184 0.000 0.924 286 D HN 0.334 nan 8.370 nan 0.000 0.515 287 N N 0.958 119.383 118.700 -0.460 0.000 2.238 287 N HA -0.020 4.718 4.740 -0.002 0.000 0.235 287 N C -0.835 174.480 175.510 -0.326 0.000 1.209 287 N CA -0.054 52.687 53.050 -0.514 0.000 0.879 287 N CB 1.152 38.995 38.487 -1.072 0.000 1.136 287 N HN -0.032 nan 8.380 nan 0.000 0.517 288 D N 1.131 121.407 120.400 -0.206 0.000 2.697 288 D HA -0.211 4.428 4.640 -0.002 0.000 0.238 288 D C -0.266 175.989 176.300 -0.075 0.000 1.152 288 D CA 0.847 54.783 54.000 -0.107 0.000 0.666 288 D CB -0.863 39.892 40.800 -0.074 0.000 1.037 288 D HN 0.288 nan 8.370 nan 0.000 0.423 289 M N 0.453 120.007 119.600 -0.077 0.000 2.321 289 M HA 0.441 4.920 4.480 -0.002 0.000 0.315 289 M C -0.739 175.566 176.300 0.008 0.000 1.052 289 M CA -0.635 54.665 55.300 0.000 0.000 0.936 289 M CB 1.632 34.276 32.600 0.074 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 0.196 4.364 4.170 -0.002 0.000 0.285 290 I C -0.733 175.306 176.117 -0.129 0.000 1.080 290 I CA -0.550 60.707 61.300 -0.073 0.000 1.404 290 I CB 0.674 38.606 38.000 -0.113 0.000 1.403 290 I HN 0.537 nan 8.210 nan 0.000 0.539 291 L N 7.589 128.740 121.223 -0.120 0.000 2.276 291 L HA 0.357 4.696 4.340 -0.002 0.000 0.286 291 L C -0.488 176.251 176.870 -0.218 0.000 1.024 291 L CA -0.210 54.562 54.840 -0.113 0.000 0.826 291 L CB 0.692 42.743 42.059 -0.012 0.000 1.211 291 L HN 0.502 nan 8.230 nan 0.000 0.422 292 H N 4.124 122.936 119.070 -0.430 0.000 2.489 292 H HA 0.568 5.122 4.556 -0.003 0.000 0.322 292 H C -1.258 173.980 175.328 -0.149 0.000 1.091 292 H CA -0.529 55.241 56.048 -0.463 0.000 1.291 292 H CB 1.355 30.581 29.762 -0.894 0.000 1.436 292 H HN 0.648 nan 8.280 nan 0.000 0.480 293 L N 5.913 126.865 121.223 -0.452 0.000 2.295 293 L HA 0.251 4.590 4.340 -0.002 0.000 0.285 293 L C -1.053 175.660 176.870 -0.261 0.000 1.035 293 L CA -0.519 54.186 54.840 -0.225 0.000 0.806 293 L CB 0.951 42.951 42.059 -0.098 0.000 1.214 293 L HN 0.792 nan 8.230 nan 0.000 0.426 294 H N 4.466 123.484 119.070 -0.086 0.000 2.519 294 H HA 0.340 4.895 4.556 -0.002 0.000 0.316 294 H C -0.394 174.889 175.328 -0.074 0.000 1.065 294 H CA -0.864 55.167 56.048 -0.028 0.000 1.264 294 H CB 1.015 30.800 29.762 0.038 0.000 1.413 294 H HN 0.727 nan 8.280 nan 0.000 0.465 295 R N 3.577 123.828 120.500 -0.414 0.000 4.792 295 R HA 0.383 4.722 4.340 -0.002 0.000 0.205 295 R C 0.109 176.293 176.300 -0.194 0.000 1.875 295 R CA -0.255 55.722 56.100 -0.204 0.000 1.588 295 R CB -0.695 29.500 30.300 -0.175 0.000 1.401 295 R HN 0.413 nan 8.270 nan 0.000 0.834 296 A N 0.903 123.761 122.820 0.064 0.000 2.492 296 A HA 0.471 4.789 4.320 -0.002 0.000 0.254 296 A C 1.600 179.194 177.584 0.018 0.000 1.091 296 A CA 0.311 52.429 52.037 0.135 0.000 0.768 296 A CB -0.305 18.815 19.000 0.199 0.000 1.028 296 A HN 0.868 nan 8.150 nan 0.000 0.498 297 G N 2.480 111.254 108.800 -0.043 0.000 2.217 297 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.246 297 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.246 297 G C 1.089 175.864 174.900 -0.207 0.000 0.990 297 G CA 1.027 46.085 45.100 -0.070 0.000 0.627 297 G HN 1.007 nan 8.290 nan 0.000 0.522 298 N N 1.206 119.747 118.700 -0.266 0.000 2.061 298 N HA -0.077 4.661 4.740 -0.002 0.000 0.193 298 N C 2.125 177.125 175.510 -0.849 0.000 1.030 298 N CA 2.440 55.163 53.050 -0.545 0.000 0.856 298 N CB -0.351 37.949 38.487 -0.312 0.000 1.023 298 N HN 0.391 nan 8.380 nan 0.000 0.424 299 S N -1.374 114.035 115.700 -0.485 0.000 2.603 299 S HA -0.029 4.439 4.470 -0.002 0.000 0.229 299 S C 1.621 176.041 174.600 -0.300 0.000 0.972 299 S CA 0.655 58.635 58.200 -0.367 0.000 0.935 299 S CB -0.321 62.730 63.200 -0.249 0.000 0.769 299 S HN 0.411 nan 8.310 nan 0.000 0.536 300 T N 1.349 115.703 114.554 -0.333 0.000 2.833 300 T HA -0.106 4.242 4.350 -0.002 0.000 0.269 300 T C 1.309 175.966 174.700 -0.071 0.000 1.054 300 T CA 1.332 63.339 62.100 -0.156 0.000 1.135 300 T CB -0.190 68.623 68.868 -0.091 0.000 0.869 300 T HN 0.847 nan 8.240 nan 0.000 0.466 301 Y N -1.130 119.178 120.300 0.013 0.000 2.432 301 Y HA 0.483 5.031 4.550 -0.003 0.000 0.252 301 Y C 1.947 177.866 175.900 0.033 0.000 1.097 301 Y CA 0.012 58.126 58.100 0.023 0.000 1.250 301 Y CB -0.288 38.164 38.460 -0.013 0.000 1.245 301 Y HN 0.116 nan 8.280 nan 0.000 0.522 302 S N -0.662 114.981 115.700 -0.094 0.000 2.540 302 S HA 0.211 4.680 4.470 -0.002 0.000 0.218 302 S C 1.611 176.238 174.600 0.046 0.000 0.977 302 S CA -0.113 58.119 58.200 0.053 0.000 0.918 302 S CB 0.135 63.331 63.200 -0.006 0.000 0.806 302 S HN 0.284 nan 8.310 nan 0.000 0.496 303 R N 1.545 122.050 120.500 0.008 0.000 2.100 303 R HA 0.227 4.565 4.340 -0.002 0.000 0.220 303 R C 0.316 176.654 176.300 0.063 0.000 1.091 303 R CA 1.109 57.219 56.100 0.017 0.000 0.986 303 R CB -0.124 30.164 30.300 -0.020 0.000 0.888 303 R HN 0.303 nan 8.270 nan 0.000 0.444 304 Q N 0.533 120.386 119.800 0.089 0.000 2.257 304 Q HA 0.098 4.436 4.340 -0.002 0.000 0.255 304 Q C 0.009 176.090 176.000 0.135 0.000 0.920 304 Q CA -0.074 55.792 55.803 0.105 0.000 0.927 304 Q CB 1.691 30.497 28.738 0.112 0.000 1.229 304 Q HN 0.118 nan 8.270 nan 0.000 0.433 305 K N 2.252 122.724 120.400 0.120 0.000 2.209 305 K HA -0.144 4.175 4.320 -0.002 0.000 0.204 305 K C 1.129 177.814 176.600 0.142 0.000 1.048 305 K CA 1.377 57.742 56.287 0.131 0.000 0.940 305 K CB 0.378 32.940 32.500 0.103 0.000 0.729 305 K HN 0.552 nan 8.250 nan 0.000 0.451 306 N N -0.927 117.859 118.700 0.143 0.000 2.392 306 N HA -0.091 4.647 4.740 -0.002 0.000 0.177 306 N C -0.305 175.359 175.510 0.258 0.000 1.066 306 N CA 0.548 53.691 53.050 0.156 0.000 0.895 306 N CB 0.134 38.691 38.487 0.118 0.000 0.988 306 N HN 0.163 nan 8.380 nan 0.000 0.457 307 H N -1.581 117.588 119.070 0.164 0.000 3.085 307 H HA 0.560 5.114 4.556 -0.003 0.000 0.356 307 H C 0.125 175.606 175.328 0.255 0.000 1.178 307 H CA 0.461 56.648 56.048 0.231 0.000 1.214 307 H CB 1.483 31.364 29.762 0.198 0.000 1.881 307 H HN 0.308 nan 8.280 nan 0.000 0.538 308 G N 2.200 110.964 108.800 -0.060 0.000 2.301 308 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.194 308 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.194 308 G C -1.410 173.546 174.900 0.092 0.000 1.266 308 G CA -0.300 44.813 45.100 0.022 0.000 1.210 308 G HN 0.629 nan 8.290 nan 0.000 0.524 309 M N 1.154 120.844 119.600 0.150 0.000 2.326 309 M HA 0.356 4.835 4.480 -0.002 0.000 0.292 309 M C -0.478 175.924 176.300 0.170 0.000 1.081 309 M CA -0.755 54.599 55.300 0.089 0.000 0.919 309 M CB 2.207 34.738 32.600 -0.116 0.000 1.634 309 M HN 0.587 nan 8.290 nan 0.000 0.451 310 N N 1.424 120.189 118.700 0.107 0.000 2.518 310 N HA 0.075 4.814 4.740 -0.002 0.000 0.266 310 N C 0.305 175.866 175.510 0.084 0.000 1.196 310 N CA 0.169 53.315 53.050 0.159 0.000 0.947 310 N CB 0.902 39.500 38.487 0.185 0.000 1.098 310 N HN 0.679 nan 8.380 nan 0.000 0.450 311 F N 4.697 124.580 119.950 -0.111 0.000 2.250 311 F HA -0.146 4.379 4.527 -0.003 0.000 0.301 311 F C 2.282 177.809 175.800 -0.455 0.000 1.077 311 F CA 1.405 59.168 58.000 -0.396 0.000 1.348 311 F CB 0.021 38.538 39.000 -0.805 0.000 1.040 311 F HN 0.673 nan 8.300 nan 0.000 0.509 312 R N -0.678 119.634 120.500 -0.313 0.000 2.152 312 R HA -0.098 4.240 4.340 -0.002 0.000 0.232 312 R C 1.918 178.000 176.300 -0.364 0.000 1.117 312 R CA 1.649 57.615 56.100 -0.223 0.000 0.981 312 R CB -1.451 28.956 30.300 0.178 0.000 0.870 312 R HN 0.295 nan 8.270 nan 0.000 0.451 313 V N 1.577 121.231 119.914 -0.434 0.000 2.307 313 V HA -0.205 3.913 4.120 -0.002 0.000 0.245 313 V C 2.243 177.692 176.094 -1.074 0.000 1.045 313 V CA 1.576 63.428 62.300 -0.746 0.000 1.024 313 V CB -0.298 31.080 31.823 -0.742 0.000 0.651 313 V HN 0.185 nan 8.190 nan 0.000 0.449 314 I N -0.714 119.364 120.570 -0.821 0.000 2.315 314 I HA -0.203 3.965 4.170 -0.002 0.000 0.248 314 I C 2.514 178.319 176.117 -0.520 0.000 1.117 314 I CA 1.365 62.334 61.300 -0.552 0.000 1.404 314 I CB -0.823 37.067 38.000 -0.183 0.000 1.071 314 I HN 0.300 nan 8.210 nan 0.000 0.419 315 C N 0.400 119.235 119.300 -0.774 0.000 2.413 315 C HA -0.197 4.261 4.460 -0.002 0.000 0.276 315 C C 2.751 177.593 174.990 -0.246 0.000 1.248 315 C CA 0.896 59.571 59.018 -0.571 0.000 1.742 315 C CB -1.022 26.360 27.740 -0.596 0.000 2.017 315 C HN 0.458 nan 8.230 nan 0.000 0.481 316 K N -0.614 119.681 120.400 -0.175 0.000 2.001 316 K HA -0.148 4.171 4.320 -0.002 0.000 0.208 316 K C 1.960 178.638 176.600 0.130 0.000 1.048 316 K CA 1.574 57.937 56.287 0.126 0.000 0.932 316 K CB -0.272 32.219 32.500 -0.014 0.000 0.715 316 K HN 0.514 nan 8.250 nan 0.000 0.437 317 W N 0.725 121.927 121.300 -0.164 0.000 2.342 317 W HA -0.105 4.554 4.660 -0.002 0.000 0.297 317 W C 1.950 178.340 176.519 -0.215 0.000 1.213 317 W CA 0.714 57.908 57.345 -0.252 0.000 1.251 317 W CB -0.585 28.679 29.460 -0.326 0.000 1.136 317 W HN 0.112 nan 8.180 nan 0.000 0.526 318 M N -0.695 118.929 119.600 0.039 0.000 2.349 318 M HA -0.018 4.460 4.480 -0.002 0.000 0.266 318 M C 2.056 178.319 176.300 -0.062 0.000 1.076 318 M CA 0.984 56.278 55.300 -0.010 0.000 1.126 318 M CB -1.235 31.349 32.600 -0.027 0.000 1.392 318 M HN 0.019 nan 8.290 nan 0.000 0.440 319 R N 0.218 120.648 120.500 -0.117 0.000 2.092 319 R HA -0.056 4.283 4.340 -0.002 0.000 0.231 319 R C 2.023 178.239 176.300 -0.139 0.000 1.119 319 R CA 1.203 57.167 56.100 -0.226 0.000 0.970 319 R CB -0.062 29.921 30.300 -0.528 0.000 0.864 319 R HN 0.306 nan 8.270 nan 0.000 0.440 320 M N -0.299 119.266 119.600 -0.059 0.000 2.086 320 M HA -0.122 4.357 4.480 -0.002 0.000 0.261 320 M C 2.463 178.789 176.300 0.043 0.000 1.067 320 M CA 1.929 57.168 55.300 -0.101 0.000 1.116 320 M CB -0.265 32.047 32.600 -0.480 0.000 1.348 320 M HN 0.213 nan 8.290 nan 0.000 0.407 321 A N -0.368 122.474 122.820 0.037 0.000 1.908 321 A HA 0.025 4.344 4.320 -0.002 0.000 0.218 321 A C 1.870 179.501 177.584 0.079 0.000 1.181 321 A CA 1.866 53.964 52.037 0.101 0.000 0.627 321 A CB -0.921 18.113 19.000 0.058 0.000 0.818 321 A HN 0.707 nan 8.150 nan 0.000 0.445 322 G N -3.022 105.796 108.800 0.029 0.000 2.200 322 G HA2 -0.007 3.951 3.960 -0.002 0.000 0.145 322 G HA3 -0.007 3.951 3.960 -0.002 0.000 0.145 322 G C 0.078 174.976 174.900 -0.002 0.000 1.021 322 G CA -0.019 45.091 45.100 0.016 0.000 0.720 322 G HN 0.697 nan 8.290 nan 0.000 0.494 323 V N 0.976 120.879 119.914 -0.018 0.000 2.843 323 V HA 0.287 4.405 4.120 -0.002 0.000 0.305 323 V C 1.110 177.180 176.094 -0.041 0.000 1.065 323 V CA 0.785 63.066 62.300 -0.030 0.000 1.116 323 V CB 1.368 33.170 31.823 -0.035 0.000 0.968 323 V HN 0.294 nan 8.190 nan 0.000 0.487 324 D N 1.030 121.413 120.400 -0.027 0.000 2.355 324 D HA 0.150 4.788 4.640 -0.002 0.000 0.206 324 D C 0.401 176.782 176.300 0.135 0.000 1.010 324 D CA 0.814 54.833 54.000 0.032 0.000 0.875 324 D CB 0.260 41.093 40.800 0.055 0.000 0.966 324 D HN 0.690 nan 8.370 nan 0.000 0.512 325 H N -0.634 118.338 119.070 -0.164 0.000 2.851 325 H HA 0.572 5.127 4.556 -0.002 0.000 0.372 325 H C -0.890 174.287 175.328 -0.253 0.000 1.158 325 H CA -0.724 55.213 56.048 -0.186 0.000 1.159 325 H CB 3.071 32.751 29.762 -0.136 0.000 1.757 325 H HN -0.128 nan 8.280 nan 0.000 0.546 326 I N 1.600 122.116 120.570 -0.090 0.000 2.752 326 I HA 0.160 4.329 4.170 -0.002 0.000 0.295 326 I C -0.660 175.438 176.117 -0.031 0.000 1.219 326 I CA -0.646 60.610 61.300 -0.074 0.000 1.030 326 I CB 2.311 40.298 38.000 -0.021 0.000 1.259 326 I HN 0.664 nan 8.210 nan 0.000 0.423 327 H N 5.891 124.899 119.070 -0.103 0.000 2.848 327 H HA 0.264 4.819 4.556 -0.003 0.000 0.317 327 H C 0.114 175.394 175.328 -0.079 0.000 1.046 327 H CA 0.441 56.430 56.048 -0.097 0.000 1.470 327 H CB 1.515 31.158 29.762 -0.197 0.000 1.483 327 H HN 0.686 nan 8.280 nan 0.000 0.548 328 A N 3.134 125.984 122.820 0.050 0.000 2.545 328 A HA 0.411 4.729 4.320 -0.002 0.000 0.263 328 A C 0.979 178.726 177.584 0.271 0.000 1.202 328 A CA 0.285 52.418 52.037 0.160 0.000 0.959 328 A CB 0.464 19.443 19.000 -0.036 0.000 1.124 328 A HN 0.940 nan 8.150 nan 0.000 0.543 329 G N -0.589 108.298 108.800 0.146 0.000 2.663 329 G HA2 0.294 4.252 3.960 -0.002 0.000 0.686 329 G HA3 0.294 4.252 3.960 -0.002 0.000 0.686 329 G C -0.333 174.655 174.900 0.148 0.000 1.246 329 G CA -0.361 44.812 45.100 0.123 0.000 0.795 329 G HN 1.410 nan 8.290 nan 0.000 0.627 330 T N -1.278 113.293 114.554 0.027 0.000 2.856 330 T HA 0.671 5.020 4.350 -0.002 0.000 0.283 330 T C 1.282 175.936 174.700 -0.077 0.000 1.008 330 T CA -0.015 62.071 62.100 -0.023 0.000 0.997 330 T CB 2.090 70.920 68.868 -0.063 0.000 0.992 330 T HN 1.142 nan 8.240 nan 0.000 0.454 331 V N 2.087 121.908 119.914 -0.156 0.000 2.379 331 V HA -0.081 4.037 4.120 -0.002 0.000 0.245 331 V C 2.346 178.344 176.094 -0.161 0.000 1.044 331 V CA 1.748 63.887 62.300 -0.268 0.000 1.036 331 V CB -0.321 31.087 31.823 -0.691 0.000 0.664 331 V HN 0.922 nan 8.190 nan 0.000 0.453 332 V N -1.453 118.410 119.914 -0.085 0.000 3.499 332 V HA 0.557 4.676 4.120 -0.002 0.000 0.308 332 V C 0.860 177.002 176.094 0.080 0.000 1.319 332 V CA 0.375 62.692 62.300 0.029 0.000 1.194 332 V CB -0.785 31.080 31.823 0.070 0.000 1.072 332 V HN 0.264 nan 8.190 nan 0.000 0.426 333 G N 1.380 110.149 108.800 -0.051 0.000 2.641 333 G HA2 0.373 4.331 3.960 -0.002 0.000 0.239 333 G HA3 0.373 4.331 3.960 -0.002 0.000 0.239 333 G C 0.616 175.163 174.900 -0.587 0.000 1.402 333 G CA -0.114 44.854 45.100 -0.221 0.000 1.046 333 G HN 0.462 nan 8.290 nan 0.000 0.565 334 K N -1.231 118.658 120.400 -0.853 0.000 2.400 334 K HA 0.209 4.528 4.320 -0.002 0.000 0.194 334 K C 0.160 176.531 176.600 -0.383 0.000 1.033 334 K CA 0.099 55.822 56.287 -0.940 0.000 1.021 334 K CB 0.000 32.005 32.500 -0.825 0.000 0.808 334 K HN 0.059 nan 8.250 nan 0.000 0.505 335 L N 2.280 123.343 121.223 -0.267 0.000 2.334 335 L HA 0.305 4.643 4.340 -0.002 0.000 0.272 335 L C -0.000 176.799 176.870 -0.118 0.000 1.020 335 L CA -0.839 53.898 54.840 -0.173 0.000 0.812 335 L CB 1.254 43.217 42.059 -0.160 0.000 1.264 335 L HN 0.159 nan 8.230 nan 0.000 0.439 336 E N 1.139 121.284 120.200 -0.091 0.000 2.529 336 E HA 0.348 4.697 4.350 -0.002 0.000 0.259 336 E C -0.045 176.540 176.600 -0.024 0.000 0.966 336 E CA 0.520 56.893 56.400 -0.045 0.000 0.937 336 E CB 0.414 30.089 29.700 -0.042 0.000 0.923 336 E HN 0.701 nan 8.360 nan 0.000 0.468 337 G N 4.172 112.963 108.800 -0.015 0.000 2.718 337 G HA2 0.138 4.096 3.960 -0.002 0.000 0.302 337 G HA3 0.138 4.096 3.960 -0.002 0.000 0.302 337 G C -1.360 173.494 174.900 -0.077 0.000 2.393 337 G CA -0.616 44.474 45.100 -0.016 0.000 0.854 337 G HN 0.657 nan 8.290 nan 0.000 0.388 338 D N 3.650 124.008 120.400 -0.069 0.000 2.383 338 D HA 0.340 4.978 4.640 -0.002 0.000 0.252 338 D C -0.027 176.168 176.300 -0.176 0.000 1.166 338 D CA -1.449 52.490 54.000 -0.102 0.000 0.879 338 D CB 1.904 42.668 40.800 -0.060 0.000 1.164 338 D HN 0.139 nan 8.370 nan 0.000 0.462 339 P HA -0.227 nan 4.420 nan 0.000 0.216 339 P C 1.457 178.659 177.300 -0.164 0.000 1.154 339 P CA 1.396 64.332 63.100 -0.275 0.000 0.865 339 P CB 0.153 31.695 31.700 -0.264 0.000 0.789 340 I N -1.005 119.494 120.570 -0.117 0.000 2.286 340 I HA -0.162 4.006 4.170 -0.002 0.000 0.245 340 I C 2.566 178.574 176.117 -0.182 0.000 1.104 340 I CA 0.997 62.234 61.300 -0.104 0.000 1.397 340 I CB -0.534 37.432 38.000 -0.057 0.000 1.072 340 I HN -0.165 nan 8.210 nan 0.000 0.417 341 I N 0.667 121.095 120.570 -0.237 0.000 2.286 341 I HA -0.190 3.979 4.170 -0.002 0.000 0.245 341 I C 2.566 178.179 176.117 -0.841 0.000 1.104 341 I CA 1.637 62.686 61.300 -0.418 0.000 1.397 341 I CB -1.488 36.341 38.000 -0.285 0.000 1.072 341 I HN 0.229 nan 8.210 nan 0.000 0.417 342 T N 0.519 114.709 114.554 -0.607 0.000 2.788 342 T HA -0.193 4.156 4.350 -0.002 0.000 0.268 342 T C 2.076 176.671 174.700 -0.175 0.000 1.044 342 T CA 1.103 62.946 62.100 -0.428 0.000 1.139 342 T CB -0.244 68.535 68.868 -0.148 0.000 0.867 342 T HN 0.261 nan 8.240 nan 0.000 0.454 343 R N 0.464 120.851 120.500 -0.188 0.000 2.105 343 R HA -0.093 4.245 4.340 -0.002 0.000 0.239 343 R C 2.722 179.025 176.300 0.006 0.000 1.135 343 R CA 1.532 57.585 56.100 -0.080 0.000 0.967 343 R CB -0.685 29.563 30.300 -0.087 0.000 0.861 343 R HN 0.467 nan 8.270 nan 0.000 0.442 344 G N 0.381 109.122 108.800 -0.098 0.000 2.440 344 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.218 344 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.218 344 G C 1.091 176.088 174.900 0.161 0.000 1.154 344 G CA 0.587 45.674 45.100 -0.022 0.000 0.767 344 G HN 0.217 nan 8.290 nan 0.000 0.552 345 F N 0.208 120.247 119.950 0.149 0.000 2.069 345 F HA 0.008 4.534 4.527 -0.002 0.000 0.298 345 F C 2.502 178.366 175.800 0.107 0.000 1.113 345 F CA 0.136 58.215 58.000 0.132 0.000 1.214 345 F CB -1.436 37.728 39.000 0.274 0.000 0.978 345 F HN 0.109 nan 8.300 nan 0.000 0.474 346 Y N 0.528 120.956 120.300 0.212 0.000 2.165 346 Y HA -0.205 4.344 4.550 -0.002 0.000 0.286 346 Y C 2.383 178.321 175.900 0.064 0.000 1.155 346 Y CA 1.431 59.596 58.100 0.109 0.000 1.164 346 Y CB -0.801 37.703 38.460 0.073 0.000 0.978 346 Y HN 0.035 nan 8.280 nan 0.000 0.513 347 K N -0.847 119.682 120.400 0.214 0.000 2.057 347 K HA -0.156 4.163 4.320 -0.002 0.000 0.207 347 K C 2.010 178.692 176.600 0.136 0.000 1.049 347 K CA 1.877 58.247 56.287 0.139 0.000 0.931 347 K CB -0.473 32.094 32.500 0.111 0.000 0.714 347 K HN 0.234 nan 8.250 nan 0.000 0.440 348 T N 1.908 116.557 114.554 0.158 0.000 2.759 348 T HA -0.112 4.236 4.350 -0.002 0.000 0.269 348 T C 1.818 176.549 174.700 0.052 0.000 1.042 348 T CA 1.118 63.341 62.100 0.206 0.000 1.140 348 T CB -0.105 68.862 68.868 0.165 0.000 0.864 348 T HN 0.122 nan 8.240 nan 0.000 0.455 349 L N -0.322 120.859 121.223 -0.070 0.000 2.162 349 L HA 0.081 4.420 4.340 -0.002 0.000 0.205 349 L C 2.022 178.745 176.870 -0.244 0.000 1.086 349 L CA 0.490 55.197 54.840 -0.220 0.000 0.778 349 L CB -0.188 41.738 42.059 -0.221 0.000 0.928 349 L HN 0.197 nan 8.230 nan 0.000 0.446 350 L N -0.914 120.233 121.223 -0.126 0.000 2.408 350 L HA 0.197 4.535 4.340 -0.002 0.000 0.215 350 L C 0.546 177.378 176.870 -0.064 0.000 1.081 350 L CA 0.644 55.429 54.840 -0.092 0.000 0.840 350 L CB -0.241 41.809 42.059 -0.014 0.000 1.002 350 L HN 0.044 nan 8.230 nan 0.000 0.468 351 L N 0.944 122.160 121.223 -0.010 0.000 2.375 351 L HA 0.286 4.624 4.340 -0.002 0.000 0.271 351 L C -1.069 175.863 176.870 0.103 0.000 1.107 351 L CA -1.112 53.764 54.840 0.060 0.000 0.806 351 L CB 0.426 42.554 42.059 0.115 0.000 1.146 351 L HN -0.079 nan 8.230 nan 0.000 0.447 352 P HA -0.090 nan 4.420 nan 0.000 0.225 352 P C -0.210 177.245 177.300 0.259 0.000 1.156 352 P CA 0.813 64.015 63.100 0.170 0.000 0.787 352 P CB 0.559 32.316 31.700 0.096 0.000 0.802 353 K N -0.227 120.298 120.400 0.208 0.000 2.525 353 K HA 0.399 4.718 4.320 -0.002 0.000 0.254 353 K C -1.736 174.939 176.600 0.125 0.000 0.934 353 K CA -0.837 55.535 56.287 0.141 0.000 0.802 353 K CB 1.566 34.112 32.500 0.077 0.000 1.295 353 K HN -0.253 nan 8.250 nan 0.000 0.433 354 L N 3.293 124.564 121.223 0.079 0.000 2.295 354 L HA 0.421 4.760 4.340 -0.002 0.000 0.285 354 L C -0.221 176.666 176.870 0.030 0.000 1.035 354 L CA -0.070 54.810 54.840 0.066 0.000 0.806 354 L CB 1.467 43.559 42.059 0.055 0.000 1.214 354 L HN 0.638 nan 8.230 nan 0.000 0.426 355 E N 2.471 122.684 120.200 0.020 0.000 2.191 355 E HA 0.347 4.696 4.350 -0.002 0.000 0.274 355 E C -0.459 176.125 176.600 -0.026 0.000 0.948 355 E CA -1.005 55.395 56.400 0.001 0.000 0.802 355 E CB 1.845 31.542 29.700 -0.006 0.000 1.137 355 E HN 0.322 nan 8.360 nan 0.000 0.397 356 R N 2.819 123.298 120.500 -0.035 0.000 2.502 356 R HA -0.016 4.323 4.340 -0.002 0.000 0.292 356 R C -0.644 175.567 176.300 -0.148 0.000 0.998 356 R CA 0.426 56.472 56.100 -0.091 0.000 1.056 356 R CB 0.183 30.440 30.300 -0.071 0.000 0.939 356 R HN 0.398 nan 8.270 nan 0.000 0.411 357 N N 5.942 124.504 118.700 -0.229 0.000 2.629 357 N HA 0.038 4.777 4.740 -0.002 0.000 0.277 357 N C 0.441 175.700 175.510 -0.418 0.000 1.188 357 N CA -0.463 52.434 53.050 -0.254 0.000 0.835 357 N CB 1.031 39.420 38.487 -0.165 0.000 1.420 357 N HN 0.461 nan 8.380 nan 0.000 0.542 358 L N 2.190 123.082 121.223 -0.552 0.000 2.131 358 L HA -0.081 4.258 4.340 -0.002 0.000 0.210 358 L C 2.095 178.623 176.870 -0.569 0.000 1.092 358 L CA 1.510 55.812 54.840 -0.895 0.000 0.759 358 L CB -0.793 40.480 42.059 -1.311 0.000 0.903 358 L HN 0.651 nan 8.230 nan 0.000 0.435 359 Q N -0.184 119.441 119.800 -0.291 0.000 2.119 359 Q HA -0.186 4.152 4.340 -0.002 0.000 0.201 359 Q C 1.768 177.707 176.000 -0.102 0.000 0.972 359 Q CA 1.248 56.997 55.803 -0.089 0.000 0.847 359 Q CB 0.042 28.748 28.738 -0.054 0.000 0.903 359 Q HN 0.619 nan 8.270 nan 0.000 0.433 360 E N -0.897 119.201 120.200 -0.170 0.000 2.435 360 E HA 0.035 4.383 4.350 -0.002 0.000 0.195 360 E C 0.811 177.305 176.600 -0.177 0.000 1.029 360 E CA 0.351 56.657 56.400 -0.155 0.000 0.865 360 E CB 0.374 29.992 29.700 -0.137 0.000 0.833 360 E HN 0.499 nan 8.360 nan 0.000 0.510 361 G N 1.339 109.951 108.800 -0.313 0.000 2.141 361 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.242 361 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.242 361 G C -0.097 174.537 174.900 -0.443 0.000 0.982 361 G CA -0.298 44.557 45.100 -0.408 0.000 0.662 361 G HN 0.100 nan 8.290 nan 0.000 0.527 362 L N 1.173 122.157 121.223 -0.398 0.000 2.356 362 L HA 0.580 4.918 4.340 -0.002 0.000 0.282 362 L C 1.165 177.812 176.870 -0.370 0.000 1.132 362 L CA -0.275 54.432 54.840 -0.221 0.000 0.923 362 L CB -0.266 41.720 42.059 -0.121 0.000 1.278 362 L HN 0.143 nan 8.230 nan 0.000 0.436 363 F N 2.346 122.135 119.950 -0.269 0.000 2.780 363 F HA 0.138 4.663 4.527 -0.003 0.000 0.299 363 F C 0.401 175.871 175.800 -0.550 0.000 1.146 363 F CA 0.253 57.956 58.000 -0.495 0.000 1.428 363 F CB -0.095 38.427 39.000 -0.797 0.000 1.115 363 F HN 0.183 nan 8.300 nan 0.000 0.583 364 F N -0.809 119.206 119.950 0.107 0.000 2.599 364 F HA 0.322 4.847 4.527 -0.002 0.000 0.311 364 F C -0.123 175.679 175.800 0.003 0.000 1.076 364 F CA -1.794 56.253 58.000 0.078 0.000 0.937 364 F CB 0.860 39.904 39.000 0.072 0.000 1.282 364 F HN -0.346 nan 8.300 nan 0.000 0.460 365 D N 2.435 122.957 120.400 0.204 0.000 2.302 365 D HA 0.412 5.051 4.640 -0.002 0.000 0.248 365 D C -0.643 175.679 176.300 0.037 0.000 1.094 365 D CA 0.222 54.271 54.000 0.082 0.000 0.897 365 D CB 1.825 42.657 40.800 0.055 0.000 1.200 365 D HN 0.452 nan 8.370 nan 0.000 0.429 366 M N 1.562 121.135 119.600 -0.045 0.000 2.284 366 M HA 0.104 4.582 4.480 -0.002 0.000 0.281 366 M C -1.484 174.699 176.300 -0.196 0.000 1.083 366 M CA -0.646 54.553 55.300 -0.169 0.000 0.965 366 M CB 2.362 34.780 32.600 -0.303 0.000 1.717 366 M HN 0.106 nan 8.290 nan 0.000 0.479 367 E N 2.566 122.669 120.200 -0.162 0.000 2.301 367 E HA 0.105 4.454 4.350 -0.002 0.000 0.275 367 E C -0.679 175.845 176.600 -0.126 0.000 1.030 367 E CA 0.074 56.429 56.400 -0.075 0.000 0.852 367 E CB 1.124 30.813 29.700 -0.019 0.000 1.060 367 E HN 0.795 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 4.861 4.660 -0.003 0.000 0.324 368 W C 0.937 177.450 176.519 -0.010 0.000 1.250 368 W CA 0.380 57.716 57.345 -0.015 0.000 1.809 368 W CB 0.174 29.623 29.460 -0.020 0.000 1.083 368 W HN 0.794 nan 8.180 nan 0.000 0.685 369 A N 0.259 123.191 122.820 0.187 0.000 2.771 369 A HA -0.338 3.981 4.320 -0.002 0.000 0.294 369 A C 1.293 178.953 177.584 0.127 0.000 1.500 369 A CA 1.193 53.309 52.037 0.133 0.000 0.829 369 A CB -1.944 17.128 19.000 0.120 0.000 0.998 369 A HN 0.654 nan 8.150 nan 0.000 0.526 370 S N -3.022 112.757 115.700 0.132 0.000 3.445 370 S HA -0.223 4.246 4.470 -0.002 0.000 0.319 370 S C 0.392 175.030 174.600 0.064 0.000 1.209 370 S CA 1.192 59.444 58.200 0.087 0.000 0.934 370 S CB -1.927 61.309 63.200 0.060 0.000 0.999 370 S HN 1.090 nan 8.310 nan 0.000 0.582 371 L N 1.099 122.375 121.223 0.088 0.000 2.426 371 L HA 0.245 4.584 4.340 -0.002 0.000 0.271 371 L C 1.365 178.190 176.870 -0.073 0.000 1.169 371 L CA -0.130 54.724 54.840 0.022 0.000 0.836 371 L CB 0.256 42.343 42.059 0.047 0.000 1.112 371 L HN 0.241 nan 8.230 nan 0.000 0.465 372 R N 1.699 122.151 120.500 -0.080 0.000 2.827 372 R HA 0.101 4.440 4.340 -0.002 0.000 0.269 372 R C -0.286 175.901 176.300 -0.188 0.000 1.048 372 R CA -0.165 55.875 56.100 -0.100 0.000 1.173 372 R CB 0.365 30.627 30.300 -0.062 0.000 1.070 372 R HN 0.472 nan 8.270 nan 0.000 0.498 373 K N 0.737 121.040 120.400 -0.161 0.000 2.174 373 K HA 0.213 4.531 4.320 -0.002 0.000 0.275 373 K C -0.601 175.889 176.600 -0.183 0.000 1.015 373 K CA -0.492 55.673 56.287 -0.205 0.000 0.933 373 K CB 1.329 33.747 32.500 -0.137 0.000 1.025 373 K HN 0.158 nan 8.250 nan 0.000 0.463 374 V N 3.666 123.444 119.914 -0.227 0.000 2.509 374 V HA 0.134 4.252 4.120 -0.002 0.000 0.284 374 V C -0.042 175.944 176.094 -0.180 0.000 1.047 374 V CA -0.670 61.520 62.300 -0.183 0.000 0.952 374 V CB 1.292 32.989 31.823 -0.209 0.000 0.988 374 V HN 0.712 nan 8.190 nan 0.000 0.469 375 M N 9.966 129.459 119.600 -0.179 0.000 2.143 375 M HA 0.378 4.857 4.480 -0.002 0.000 0.348 375 M C -2.365 173.774 176.300 -0.269 0.000 1.375 375 M CA -1.835 53.316 55.300 -0.248 0.000 1.124 375 M CB 0.850 33.201 32.600 -0.414 0.000 1.669 375 M HN 0.337 nan 8.290 nan 0.000 0.469 376 P HA 0.103 nan 4.420 nan 0.000 0.271 376 P C -1.197 175.968 177.300 -0.225 0.000 1.216 376 P CA -0.210 62.679 63.100 -0.351 0.000 0.776 376 P CB 0.729 31.964 31.700 -0.775 0.000 0.881 377 V N 2.659 122.457 119.914 -0.192 0.000 2.448 377 V HA 0.559 4.678 4.120 -0.002 0.000 0.295 377 V C 0.296 176.315 176.094 -0.127 0.000 1.025 377 V CA -0.737 61.455 62.300 -0.179 0.000 0.859 377 V CB 1.503 33.139 31.823 -0.312 0.000 0.988 377 V HN 0.719 nan 8.190 nan 0.000 0.431 378 A N 3.730 126.520 122.820 -0.050 0.000 2.273 378 A HA 0.855 5.173 4.320 -0.002 0.000 0.315 378 A C -0.186 177.341 177.584 -0.094 0.000 1.256 378 A CA -0.341 51.696 52.037 0.000 0.000 0.851 378 A CB 1.267 20.302 19.000 0.057 0.000 1.172 378 A HN 0.833 nan 8.150 nan 0.000 0.508 379 S N 1.636 117.311 115.700 -0.043 0.000 2.550 379 S HA 0.806 5.274 4.470 -0.002 0.000 0.270 379 S C -0.494 174.076 174.600 -0.050 0.000 1.145 379 S CA 0.422 58.592 58.200 -0.049 0.000 0.852 379 S CB 1.503 64.772 63.200 0.114 0.000 1.119 379 S HN 2.633 nan 8.310 nan 0.000 0.465 380 G N 1.301 110.042 108.800 -0.099 0.000 3.435 380 G HA2 0.438 4.397 3.960 -0.002 0.000 0.683 380 G HA3 0.438 4.397 3.960 -0.002 0.000 0.683 380 G C 0.862 175.643 174.900 -0.198 0.000 1.189 380 G CA 0.276 45.300 45.100 -0.126 0.000 1.069 380 G HN 2.164 nan 8.290 nan 0.000 0.508 381 G N 0.544 109.240 108.800 -0.173 0.000 2.258 381 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.274 381 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.274 381 G C 0.697 175.598 174.900 0.001 0.000 1.021 381 G CA 1.294 46.295 45.100 -0.166 0.000 0.798 381 G HN 2.295 nan 8.290 nan 0.000 0.507 382 I N -2.533 118.023 120.570 -0.024 0.000 2.707 382 I HA 0.966 5.135 4.170 -0.002 0.000 0.309 382 I C 0.095 176.357 176.117 0.241 0.000 1.001 382 I CA -1.418 59.911 61.300 0.048 0.000 1.129 382 I CB 1.861 39.779 38.000 -0.138 0.000 1.308 382 I HN 0.361 nan 8.210 nan 0.000 0.466 383 H N 1.882 121.106 119.070 0.256 0.000 3.037 383 H HA 0.787 5.342 4.556 -0.003 0.000 0.355 383 H C -0.930 174.540 175.328 0.237 0.000 1.263 383 H CA -0.924 55.225 56.048 0.168 0.000 1.129 383 H CB 0.926 30.578 29.762 -0.183 0.000 1.861 383 H HN 0.947 nan 8.280 nan 0.000 0.546 384 A N 0.587 123.480 122.820 0.123 0.000 2.520 384 A HA 0.451 4.770 4.320 -0.002 0.000 0.235 384 A C 1.591 179.310 177.584 0.225 0.000 1.065 384 A CA 1.051 53.140 52.037 0.086 0.000 0.764 384 A CB -1.141 17.887 19.000 0.047 0.000 1.002 384 A HN 1.918 nan 8.150 nan 0.000 0.502 385 G N 0.558 109.467 108.800 0.182 0.000 2.493 385 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.206 385 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.206 385 G C 0.862 175.875 174.900 0.188 0.000 1.109 385 G CA 0.546 45.782 45.100 0.228 0.000 0.689 385 G HN 0.713 nan 8.290 nan 0.000 0.516 386 Q N -0.169 119.603 119.800 -0.046 0.000 2.451 386 Q HA 0.326 4.664 4.340 -0.002 0.000 0.206 386 Q C 2.319 178.316 176.000 -0.005 0.000 0.947 386 Q CA 0.776 56.528 55.803 -0.085 0.000 0.937 386 Q CB -0.036 28.597 28.738 -0.174 0.000 1.025 386 Q HN 0.530 nan 8.270 nan 0.000 0.511 387 M N 0.921 120.607 119.600 0.144 0.000 2.113 387 M HA -0.285 4.194 4.480 -0.002 0.000 0.255 387 M C 1.869 178.285 176.300 0.195 0.000 1.073 387 M CA 2.401 57.812 55.300 0.184 0.000 1.091 387 M CB -0.512 32.198 32.600 0.183 0.000 1.309 387 M HN 0.478 nan 8.290 nan 0.000 0.407 388 H N -1.160 117.994 119.070 0.141 0.000 2.387 388 H HA -0.169 4.386 4.556 -0.002 0.000 0.299 388 H C 1.689 177.141 175.328 0.207 0.000 1.099 388 H CA 1.652 57.828 56.048 0.214 0.000 1.315 388 H CB -0.869 28.986 29.762 0.156 0.000 1.380 388 H HN 0.683 nan 8.280 nan 0.000 0.513 389 Q N 1.128 120.737 119.800 -0.318 0.000 2.354 389 Q HA 0.016 4.354 4.340 -0.002 0.000 0.203 389 Q C 2.185 178.237 176.000 0.086 0.000 0.933 389 Q CA 0.655 56.365 55.803 -0.155 0.000 0.901 389 Q CB -0.054 28.581 28.738 -0.173 0.000 1.007 389 Q HN 0.532 nan 8.270 nan 0.000 0.495 390 L N 0.603 121.882 121.223 0.094 0.000 2.017 390 L HA -0.179 4.159 4.340 -0.002 0.000 0.208 390 L C 2.461 179.404 176.870 0.121 0.000 1.073 390 L CA 0.848 55.763 54.840 0.125 0.000 0.745 390 L CB -0.496 41.628 42.059 0.109 0.000 0.894 390 L HN 0.188 nan 8.230 nan 0.000 0.432 391 I N -0.568 120.086 120.570 0.141 0.000 2.208 391 I HA -0.340 3.828 4.170 -0.002 0.000 0.245 391 I C 2.573 178.801 176.117 0.185 0.000 1.097 391 I CA 1.689 63.061 61.300 0.119 0.000 1.363 391 I CB -1.583 36.438 38.000 0.033 0.000 1.051 391 I HN 0.448 nan 8.210 nan 0.000 0.413 392 H N 0.107 119.290 119.070 0.189 0.000 2.353 392 H HA -0.215 4.339 4.556 -0.002 0.000 0.300 392 H C 2.095 177.342 175.328 -0.136 0.000 1.090 392 H CA 1.971 58.033 56.048 0.023 0.000 1.327 392 H CB 0.119 29.722 29.762 -0.265 0.000 1.383 392 H HN 0.258 nan 8.280 nan 0.000 0.508 393 Y N 0.005 120.212 120.300 -0.154 0.000 2.436 393 Y HA 0.065 4.613 4.550 -0.003 0.000 0.288 393 Y C 2.530 178.223 175.900 -0.345 0.000 1.112 393 Y CA 0.432 58.362 58.100 -0.284 0.000 1.220 393 Y CB 0.263 38.615 38.460 -0.180 0.000 1.073 393 Y HN 0.095 nan 8.280 nan 0.000 0.552 394 L N -1.848 119.307 121.223 -0.112 0.000 2.515 394 L HA 0.409 4.748 4.340 -0.002 0.000 0.223 394 L C 1.283 178.119 176.870 -0.057 0.000 1.079 394 L CA 0.386 55.068 54.840 -0.263 0.000 0.857 394 L CB -0.418 41.580 42.059 -0.102 0.000 1.050 394 L HN 0.267 nan 8.230 nan 0.000 0.476 395 G N 1.017 109.811 108.800 -0.010 0.000 2.632 395 G HA2 -0.319 3.639 3.960 -0.002 0.000 0.224 395 G HA3 -0.319 3.639 3.960 -0.002 0.000 0.224 395 G C 0.337 175.266 174.900 0.049 0.000 1.341 395 G CA 0.357 45.473 45.100 0.027 0.000 0.880 395 G HN 0.236 nan 8.290 nan 0.000 0.566 396 E N -0.439 119.789 120.200 0.047 0.000 2.102 396 E HA 0.016 4.365 4.350 -0.002 0.000 0.190 396 E C 0.051 176.685 176.600 0.056 0.000 0.971 396 E CA 0.664 57.089 56.400 0.042 0.000 0.821 396 E CB 0.070 29.789 29.700 0.031 0.000 0.777 396 E HN 0.422 nan 8.360 nan 0.000 0.460 397 D N 1.469 121.909 120.400 0.067 0.000 2.468 397 D HA 0.180 4.818 4.640 -0.002 0.000 0.218 397 D C -0.836 175.500 176.300 0.060 0.000 1.155 397 D CA 0.136 54.165 54.000 0.048 0.000 0.924 397 D CB 1.387 42.206 40.800 0.031 0.000 1.029 397 D HN -0.060 nan 8.370 nan 0.000 0.515 398 V N 1.616 121.561 119.914 0.051 0.000 3.167 398 V HA 0.261 4.379 4.120 -0.002 0.000 0.293 398 V C -1.529 174.583 176.094 0.031 0.000 1.379 398 V CA -0.689 61.646 62.300 0.057 0.000 1.019 398 V CB 2.546 34.485 31.823 0.193 0.000 1.115 398 V HN 0.085 nan 8.190 nan 0.000 0.442 399 V N 6.350 126.265 119.914 0.002 0.000 2.350 399 V HA 0.489 4.607 4.120 -0.002 0.000 0.276 399 V C -0.448 175.662 176.094 0.027 0.000 1.028 399 V CA -0.601 61.734 62.300 0.059 0.000 0.860 399 V CB 1.233 33.117 31.823 0.102 0.000 0.990 399 V HN 0.612 nan 8.190 nan 0.000 0.453 400 L N 5.809 127.052 121.223 0.034 0.000 2.260 400 L HA 0.444 4.782 4.340 -0.002 0.000 0.289 400 L C 0.264 177.023 176.870 -0.185 0.000 1.057 400 L CA 0.263 55.040 54.840 -0.105 0.000 0.811 400 L CB 0.998 43.058 42.059 0.002 0.000 1.184 400 L HN 0.667 nan 8.230 nan 0.000 0.429 401 Q N 4.292 123.896 119.800 -0.326 0.000 2.333 401 Q HA 0.442 4.780 4.340 -0.002 0.000 0.265 401 Q C -1.339 174.427 176.000 -0.391 0.000 0.989 401 Q CA -0.263 55.409 55.803 -0.218 0.000 0.842 401 Q CB 1.624 30.309 28.738 -0.089 0.000 1.262 401 Q HN 0.356 nan 8.270 nan 0.000 0.451 402 F N 1.197 121.147 119.950 0.001 0.000 2.359 402 F HA 0.329 4.855 4.527 -0.003 0.000 0.370 402 F C 1.048 176.835 175.800 -0.021 0.000 1.077 402 F CA -0.671 57.317 58.000 -0.020 0.000 1.136 402 F CB 1.087 40.076 39.000 -0.018 0.000 1.387 402 F HN 0.737 nan 8.300 nan 0.000 0.468 403 G N 1.613 110.468 108.800 0.092 0.000 2.551 403 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.214 403 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.214 403 G C 1.790 176.734 174.900 0.073 0.000 1.250 403 G CA 0.692 45.829 45.100 0.062 0.000 0.825 403 G HN 0.728 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 0.064 4.023 3.960 -0.002 0.000 0.218 404 G HA3 0.064 4.023 3.960 -0.002 0.000 0.218 404 G C 1.745 176.655 174.900 0.016 0.000 1.146 404 G CA 1.345 46.478 45.100 0.054 0.000 0.769 404 G HN 0.687 nan 8.290 nan 0.000 0.547 405 G N -0.552 108.198 108.800 -0.083 0.000 2.535 405 G HA2 0.048 4.007 3.960 -0.002 0.000 0.218 405 G HA3 0.048 4.007 3.960 -0.002 0.000 0.218 405 G C 1.514 176.450 174.900 0.060 0.000 1.122 405 G CA 1.704 46.667 45.100 -0.229 0.000 0.769 405 G HN 0.433 nan 8.290 nan 0.000 0.549 406 T N 0.196 114.839 114.554 0.148 0.000 3.205 406 T HA 0.152 4.501 4.350 -0.002 0.000 0.238 406 T C 2.315 177.131 174.700 0.192 0.000 0.974 406 T CA 0.027 62.214 62.100 0.146 0.000 1.246 406 T CB -0.025 68.900 68.868 0.094 0.000 1.007 406 T HN 0.135 nan 8.240 nan 0.000 0.414 407 I N 1.803 122.462 120.570 0.148 0.000 2.454 407 I HA -0.031 4.137 4.170 -0.002 0.000 0.254 407 I C 2.519 178.749 176.117 0.190 0.000 1.156 407 I CA 1.078 62.456 61.300 0.129 0.000 1.433 407 I CB -0.354 37.688 38.000 0.070 0.000 1.082 407 I HN 0.325 nan 8.210 nan 0.000 0.432 408 G N -0.696 108.278 108.800 0.291 0.000 2.848 408 G HA2 -0.145 3.813 3.960 -0.002 0.000 0.208 408 G HA3 -0.145 3.813 3.960 -0.002 0.000 0.208 408 G C 0.706 175.804 174.900 0.329 0.000 1.152 408 G CA -0.113 45.198 45.100 0.351 0.000 0.789 408 G HN 0.360 nan 8.290 nan 0.000 0.531 409 H N 1.754 120.972 119.070 0.248 0.000 2.886 409 H HA 0.070 4.624 4.556 -0.002 0.000 0.329 409 H C -0.956 174.363 175.328 -0.014 0.000 1.044 409 H CA -1.118 54.974 56.048 0.074 0.000 1.456 409 H CB 1.976 31.806 29.762 0.115 0.000 1.464 409 H HN 0.054 nan 8.280 nan 0.000 0.573 410 P HA -0.119 nan 4.420 nan 0.000 0.217 410 P C 0.434 177.728 177.300 -0.010 0.000 1.150 410 P CA 0.955 63.974 63.100 -0.135 0.000 0.832 410 P CB 0.453 32.013 31.700 -0.234 0.000 0.787 411 D N -0.041 120.418 120.400 0.097 0.000 2.324 411 D HA 0.262 4.901 4.640 -0.002 0.000 0.235 411 D C 1.223 177.603 176.300 0.133 0.000 1.095 411 D CA 0.731 54.813 54.000 0.136 0.000 0.871 411 D CB 0.033 40.935 40.800 0.171 0.000 0.906 411 D HN 0.241 nan 8.370 nan 0.000 0.522 412 G N 0.230 109.114 108.800 0.140 0.000 2.570 412 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.686 412 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.686 412 G C 0.693 175.624 174.900 0.052 0.000 1.257 412 G CA -0.653 44.490 45.100 0.073 0.000 0.846 412 G HN 0.115 nan 8.290 nan 0.000 0.627 413 I N 0.360 120.941 120.570 0.019 0.000 2.252 413 I HA -0.178 3.990 4.170 -0.002 0.000 0.245 413 I C 2.981 179.062 176.117 -0.061 0.000 1.102 413 I CA 1.809 63.107 61.300 -0.004 0.000 1.385 413 I CB -0.318 37.678 38.000 -0.007 0.000 1.064 413 I HN 0.671 nan 8.210 nan 0.000 0.414 414 Q N 0.749 120.501 119.800 -0.080 0.000 2.061 414 Q HA -0.232 4.107 4.340 -0.002 0.000 0.204 414 Q C 2.501 178.416 176.000 -0.141 0.000 0.984 414 Q CA 1.934 57.670 55.803 -0.113 0.000 0.846 414 Q CB -0.296 28.377 28.738 -0.109 0.000 0.902 414 Q HN 0.597 nan 8.270 nan 0.000 0.421 415 A N 0.708 123.431 122.820 -0.163 0.000 1.933 415 A HA -0.133 4.185 4.320 -0.002 0.000 0.218 415 A C 2.232 179.487 177.584 -0.549 0.000 1.175 415 A CA 1.693 53.556 52.037 -0.289 0.000 0.628 415 A CB -1.073 17.788 19.000 -0.232 0.000 0.814 415 A HN 0.508 nan 8.150 nan 0.000 0.444 416 G N -0.563 107.947 108.800 -0.484 0.000 2.421 416 G HA2 0.021 3.980 3.960 -0.002 0.000 0.216 416 G HA3 0.021 3.980 3.960 -0.002 0.000 0.216 416 G C 1.761 176.552 174.900 -0.181 0.000 1.171 416 G CA 1.414 46.316 45.100 -0.330 0.000 0.775 416 G HN 0.777 nan 8.290 nan 0.000 0.543 417 A N 0.427 123.164 122.820 -0.138 0.000 1.877 417 A HA -0.024 4.295 4.320 -0.002 0.000 0.216 417 A C 2.547 180.058 177.584 -0.121 0.000 1.186 417 A CA 2.519 54.493 52.037 -0.104 0.000 0.620 417 A CB -1.061 17.889 19.000 -0.083 0.000 0.822 417 A HN 0.298 nan 8.150 nan 0.000 0.443 418 T N 0.571 115.045 114.554 -0.133 0.000 2.684 418 T HA -0.083 4.265 4.350 -0.002 0.000 0.267 418 T C 2.221 176.857 174.700 -0.107 0.000 1.036 418 T CA 1.766 63.800 62.100 -0.110 0.000 1.148 418 T CB -0.586 68.219 68.868 -0.106 0.000 0.863 418 T HN 0.625 nan 8.240 nan 0.000 0.436 419 A N 2.649 125.388 122.820 -0.134 0.000 1.892 419 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 419 A C 2.291 179.810 177.584 -0.108 0.000 1.188 419 A CA 1.774 53.759 52.037 -0.086 0.000 0.631 419 A CB -0.688 18.282 19.000 -0.050 0.000 0.822 419 A HN 0.426 nan 8.150 nan 0.000 0.447 420 N N -0.759 117.826 118.700 -0.193 0.000 2.142 420 N HA -0.143 4.596 4.740 -0.002 0.000 0.186 420 N C 1.882 177.288 175.510 -0.173 0.000 1.023 420 N CA 1.568 54.420 53.050 -0.330 0.000 0.852 420 N CB -0.421 37.733 38.487 -0.556 0.000 0.998 420 N HN 0.503 nan 8.380 nan 0.000 0.424 421 R N 1.210 121.646 120.500 -0.107 0.000 2.073 421 R HA 0.023 4.362 4.340 -0.002 0.000 0.234 421 R C 2.000 178.276 176.300 -0.040 0.000 1.134 421 R CA 0.929 56.996 56.100 -0.055 0.000 0.952 421 R CB -0.703 29.565 30.300 -0.053 0.000 0.850 421 R HN -0.024 nan 8.270 nan 0.000 0.433 422 V N 0.814 120.702 119.914 -0.044 0.000 2.343 422 V HA -0.188 3.930 4.120 -0.002 0.000 0.247 422 V C 2.354 178.439 176.094 -0.015 0.000 1.051 422 V CA 1.885 64.169 62.300 -0.026 0.000 1.036 422 V CB -0.946 30.862 31.823 -0.025 0.000 0.654 422 V HN 0.541 nan 8.190 nan 0.000 0.451 423 A N -0.098 122.709 122.820 -0.020 0.000 1.908 423 A HA -0.234 4.085 4.320 -0.002 0.000 0.218 423 A C 2.186 179.780 177.584 0.016 0.000 1.181 423 A CA 2.283 54.321 52.037 0.002 0.000 0.627 423 A CB -0.616 18.379 19.000 -0.008 0.000 0.818 423 A HN 0.464 nan 8.150 nan 0.000 0.445 424 L N -0.002 121.227 121.223 0.009 0.000 1.994 424 L HA -0.175 4.163 4.340 -0.002 0.000 0.208 424 L C 2.287 179.164 176.870 0.012 0.000 1.071 424 L CA 2.579 57.437 54.840 0.031 0.000 0.745 424 L CB -0.669 41.417 42.059 0.045 0.000 0.892 424 L HN 0.527 nan 8.230 nan 0.000 0.431 425 E N -0.418 119.783 120.200 0.002 0.000 2.077 425 E HA -0.230 4.118 4.350 -0.002 0.000 0.193 425 E C 2.150 178.746 176.600 -0.007 0.000 0.989 425 E CA 1.128 57.526 56.400 -0.004 0.000 0.800 425 E CB -0.354 29.342 29.700 -0.006 0.000 0.746 425 E HN 0.672 nan 8.360 nan 0.000 0.452 426 A N 0.991 123.810 122.820 -0.002 0.000 1.940 426 A HA -0.220 4.098 4.320 -0.002 0.000 0.219 426 A C 2.098 179.681 177.584 -0.001 0.000 1.176 426 A CA 1.544 53.582 52.037 0.001 0.000 0.631 426 A CB -0.366 18.639 19.000 0.008 0.000 0.814 426 A HN 0.161 nan 8.150 nan 0.000 0.446 427 M N 0.237 119.838 119.600 0.002 0.000 2.099 427 M HA -0.043 4.435 4.480 -0.002 0.000 0.262 427 M C 1.926 178.168 176.300 -0.097 0.000 1.067 427 M CA 1.840 57.132 55.300 -0.012 0.000 1.124 427 M CB -0.685 31.930 32.600 0.025 0.000 1.353 427 M HN 0.566 nan 8.290 nan 0.000 0.410 428 I N -2.376 118.140 120.570 -0.090 0.000 2.761 428 I HA -0.090 4.079 4.170 -0.002 0.000 0.261 428 I C 1.920 177.985 176.117 -0.086 0.000 1.198 428 I CA 0.913 62.136 61.300 -0.128 0.000 1.482 428 I CB -0.691 37.261 38.000 -0.079 0.000 1.100 428 I HN 0.261 nan 8.210 nan 0.000 0.445 429 L N 1.788 122.983 121.223 -0.047 0.000 2.017 429 L HA -0.134 4.204 4.340 -0.002 0.000 0.208 429 L C 2.713 179.568 176.870 -0.024 0.000 1.073 429 L CA 2.460 57.285 54.840 -0.026 0.000 0.745 429 L CB -1.099 40.953 42.059 -0.012 0.000 0.894 429 L HN 0.448 nan 8.230 nan 0.000 0.432 430 A N 0.160 122.967 122.820 -0.022 0.000 1.902 430 A HA -0.263 4.055 4.320 -0.002 0.000 0.217 430 A C 2.459 180.044 177.584 0.002 0.000 1.181 430 A CA 1.725 53.766 52.037 0.005 0.000 0.623 430 A CB -0.699 18.322 19.000 0.034 0.000 0.818 430 A HN 0.512 nan 8.150 nan 0.000 0.443 431 R N -0.229 120.210 120.500 -0.101 0.000 2.080 431 R HA -0.207 4.132 4.340 -0.002 0.000 0.236 431 R C 1.674 177.951 176.300 -0.039 0.000 1.137 431 R CA 2.048 58.055 56.100 -0.155 0.000 0.943 431 R CB -0.427 29.590 30.300 -0.471 0.000 0.846 431 R HN 0.506 nan 8.270 nan 0.000 0.431 432 N N 0.967 119.639 118.700 -0.047 0.000 2.289 432 N HA -0.134 4.605 4.740 -0.002 0.000 0.184 432 N C 0.879 176.392 175.510 0.004 0.000 1.016 432 N CA 1.197 54.237 53.050 -0.016 0.000 0.872 432 N CB -0.080 38.396 38.487 -0.018 0.000 0.973 432 N HN 0.442 nan 8.380 nan 0.000 0.433 433 E N 0.494 120.700 120.200 0.009 0.000 2.512 433 E HA 0.068 4.417 4.350 -0.002 0.000 0.195 433 E C -0.289 176.330 176.600 0.031 0.000 1.083 433 E CA -0.125 56.285 56.400 0.018 0.000 0.873 433 E CB -0.138 29.572 29.700 0.017 0.000 0.897 433 E HN 0.243 nan 8.360 nan 0.000 0.514 434 N N 1.389 120.116 118.700 0.046 0.000 2.747 434 N HA -0.173 4.565 4.740 -0.002 0.000 0.249 434 N C -0.693 174.860 175.510 0.072 0.000 1.107 434 N CA 0.725 53.813 53.050 0.063 0.000 0.707 434 N CB -0.705 37.806 38.487 0.042 0.000 1.054 434 N HN 0.250 nan 8.380 nan 0.000 0.555 435 R N 0.628 121.183 120.500 0.092 0.000 2.459 435 R HA 0.135 4.474 4.340 -0.002 0.000 0.281 435 R C 0.265 176.643 176.300 0.130 0.000 1.050 435 R CA -0.570 55.583 56.100 0.088 0.000 1.055 435 R CB 0.622 30.970 30.300 0.081 0.000 1.045 435 R HN -0.003 nan 8.270 nan 0.000 0.495 436 D N 2.892 123.323 120.400 0.052 0.000 2.545 436 D HA -0.053 4.585 4.640 -0.002 0.000 0.227 436 D C 0.855 177.130 176.300 -0.042 0.000 1.150 436 D CA -0.121 53.863 54.000 -0.026 0.000 1.046 436 D CB -0.013 40.749 40.800 -0.064 0.000 1.098 436 D HN 0.503 nan 8.370 nan 0.000 0.502 437 Y N 1.311 121.608 120.300 -0.006 0.000 2.403 437 Y HA -0.070 4.478 4.550 -0.002 0.000 0.291 437 Y C 1.750 177.660 175.900 0.016 0.000 1.143 437 Y CA 0.398 58.501 58.100 0.005 0.000 1.257 437 Y CB -0.494 37.986 38.460 0.033 0.000 0.984 437 Y HN 0.288 nan 8.280 nan 0.000 0.550 438 L N 0.159 121.065 121.223 -0.530 0.000 1.994 438 L HA -0.192 4.146 4.340 -0.002 0.000 0.208 438 L C 2.197 179.003 176.870 -0.107 0.000 1.071 438 L CA 2.305 56.936 54.840 -0.348 0.000 0.745 438 L CB -0.543 41.148 42.059 -0.613 0.000 0.892 438 L HN 0.371 nan 8.230 nan 0.000 0.431 439 T N -1.101 113.360 114.554 -0.154 0.000 2.770 439 T HA -0.163 4.186 4.350 -0.002 0.000 0.263 439 T C 1.566 176.211 174.700 -0.091 0.000 1.039 439 T CA 1.163 63.203 62.100 -0.100 0.000 1.142 439 T CB -0.170 68.640 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 0.071 4.419 4.350 -0.002 0.000 0.196 440 E C 2.350 178.890 176.600 -0.101 0.000 1.047 440 E CA 0.169 56.532 56.400 -0.062 0.000 0.869 440 E CB -0.284 29.405 29.700 -0.019 0.000 0.836 440 E HN 0.523 nan 8.360 nan 0.000 0.520 441 G N 2.802 111.500 108.800 -0.170 0.000 2.599 441 G HA2 -0.276 3.682 3.960 -0.002 0.000 0.219 441 G HA3 -0.276 3.682 3.960 -0.002 0.000 0.219 441 G C -0.822 173.844 174.900 -0.390 0.000 1.193 441 G CA 0.895 45.793 45.100 -0.337 0.000 0.778 441 G HN 0.269 nan 8.290 nan 0.000 0.589 442 P HA -0.085 nan 4.420 nan 0.000 0.216 442 P C 1.845 179.087 177.300 -0.096 0.000 1.150 442 P CA 1.339 64.319 63.100 -0.200 0.000 0.843 442 P CB 0.064 31.682 31.700 -0.137 0.000 0.787 443 E N -0.877 119.271 120.200 -0.087 0.000 2.107 443 E HA -0.062 4.286 4.350 -0.002 0.000 0.191 443 E C 2.094 178.676 176.600 -0.030 0.000 0.982 443 E CA 0.750 57.123 56.400 -0.045 0.000 0.809 443 E CB -0.597 29.081 29.700 -0.038 0.000 0.756 443 E HN 0.307 nan 8.360 nan 0.000 0.459 444 I N 0.868 121.419 120.570 -0.032 0.000 2.179 444 I HA -0.294 3.875 4.170 -0.002 0.000 0.242 444 I C 2.422 178.539 176.117 -0.000 0.000 1.088 444 I CA 0.939 62.235 61.300 -0.006 0.000 1.357 444 I CB -0.275 37.732 38.000 0.012 0.000 1.051 444 I HN 0.054 nan 8.210 nan 0.000 0.409 445 L N 0.101 121.321 121.223 -0.004 0.000 2.017 445 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 445 L C 2.760 179.639 176.870 0.016 0.000 1.073 445 L CA 1.349 56.200 54.840 0.018 0.000 0.745 445 L CB -0.557 41.522 42.059 0.033 0.000 0.894 445 L HN 0.172 nan 8.230 nan 0.000 0.432 446 R N 0.148 120.651 120.500 0.005 0.000 2.096 446 R HA -0.228 4.110 4.340 -0.002 0.000 0.235 446 R C 2.236 178.538 176.300 0.004 0.000 1.127 446 R CA 1.557 57.660 56.100 0.006 0.000 0.968 446 R CB -0.038 30.261 30.300 -0.003 0.000 0.861 446 R HN 0.186 nan 8.270 nan 0.000 0.440 447 E N 0.010 120.210 120.200 0.001 0.000 2.047 447 E HA -0.086 4.262 4.350 -0.002 0.000 0.191 447 E C 1.688 178.290 176.600 0.004 0.000 0.987 447 E CA 1.651 58.052 56.400 0.001 0.000 0.799 447 E CB -0.220 29.480 29.700 -0.000 0.000 0.752 447 E HN 0.431 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 -0.019 4.300 4.320 -0.002 0.000 0.218 448 A C 2.371 179.960 177.584 0.009 0.000 1.169 448 A CA 1.779 53.821 52.037 0.007 0.000 0.635 448 A CB -0.836 18.170 19.000 0.009 0.000 0.810 448 A HN 0.346 nan 8.150 nan 0.000 0.445 449 A N 0.007 122.835 122.820 0.013 0.000 2.019 449 A HA -0.155 4.163 4.320 -0.002 0.000 0.219 449 A C 2.031 179.621 177.584 0.010 0.000 1.164 449 A CA 1.701 53.748 52.037 0.016 0.000 0.644 449 A CB -0.408 18.605 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 -0.106 4.213 4.320 -0.002 0.000 0.206 450 K C 1.640 178.241 176.600 0.002 0.000 1.048 450 K CA 1.779 58.068 56.287 0.003 0.000 0.933 450 K CB -0.242 32.258 32.500 0.001 0.000 0.721 450 K HN 0.528 nan 8.250 nan 0.000 0.447 451 T N -0.677 113.878 114.554 0.002 0.000 3.051 451 T HA 0.008 4.357 4.350 -0.002 0.000 0.255 451 T C 0.670 175.369 174.700 -0.000 0.000 1.085 451 T CA 0.261 62.361 62.100 -0.000 0.000 1.109 451 T CB 0.170 69.037 68.868 -0.001 0.000 0.921 451 T HN 0.169 nan 8.240 nan 0.000 0.488 452 C N 2.668 121.969 119.300 0.002 0.000 2.437 452 C HA 0.681 5.139 4.460 -0.002 0.000 0.307 452 C C 2.099 177.096 174.990 0.012 0.000 1.093 452 C CA -1.024 57.996 59.018 0.002 0.000 1.463 452 C CB -0.748 26.990 27.740 -0.003 0.000 1.926 452 C HN 0.617 nan 8.230 nan 0.000 0.420 453 G N 3.196 112.003 108.800 0.012 0.000 2.469 453 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.220 453 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.220 453 G C 1.709 176.639 174.900 0.050 0.000 1.136 453 G CA 1.255 46.368 45.100 0.022 0.000 0.759 453 G HN 1.031 nan 8.290 nan 0.000 0.562 454 A N 0.272 123.122 122.820 0.051 0.000 1.940 454 A HA 0.029 4.348 4.320 -0.002 0.000 0.219 454 A C 2.355 180.031 177.584 0.154 0.000 1.176 454 A CA 1.782 53.875 52.037 0.093 0.000 0.631 454 A CB -0.384 18.585 19.000 -0.052 0.000 0.814 454 A HN 0.499 nan 8.150 nan 0.000 0.446 455 L N -0.405 120.864 121.223 0.076 0.000 2.109 455 L HA -0.020 4.319 4.340 -0.002 0.000 0.207 455 L C 2.367 179.292 176.870 0.092 0.000 1.086 455 L CA 2.126 57.018 54.840 0.087 0.000 0.760 455 L CB -0.650 41.434 42.059 0.042 0.000 0.910 455 L HN 0.444 nan 8.230 nan 0.000 0.437 456 R N -1.028 119.507 120.500 0.058 0.000 2.080 456 R HA -0.180 4.159 4.340 -0.002 0.000 0.236 456 R C 2.013 178.321 176.300 0.015 0.000 1.137 456 R CA 2.267 58.387 56.100 0.033 0.000 0.943 456 R CB -0.523 29.787 30.300 0.016 0.000 0.846 456 R HN 0.422 nan 8.270 nan 0.000 0.431 457 T N 0.504 115.062 114.554 0.007 0.000 2.788 457 T HA -0.128 4.221 4.350 -0.002 0.000 0.268 457 T C 1.768 176.373 174.700 -0.159 0.000 1.044 457 T CA 1.320 63.364 62.100 -0.094 0.000 1.139 457 T CB -0.254 68.545 68.868 -0.114 0.000 0.867 457 T HN 0.466 nan 8.240 nan 0.000 0.454 458 A N 1.132 123.965 122.820 0.021 0.000 1.898 458 A HA 0.071 4.390 4.320 -0.002 0.000 0.216 458 A C 2.298 179.973 177.584 0.152 0.000 1.181 458 A CA 1.026 53.124 52.037 0.102 0.000 0.620 458 A CB -0.735 18.503 19.000 0.396 0.000 0.819 458 A HN 0.466 nan 8.150 nan 0.000 0.442 459 L N -0.531 120.774 121.223 0.136 0.000 2.056 459 L HA -0.173 4.165 4.340 -0.002 0.000 0.207 459 L C 2.129 179.038 176.870 0.065 0.000 1.078 459 L CA 1.399 56.327 54.840 0.147 0.000 0.749 459 L CB -0.667 41.456 42.059 0.108 0.000 0.901 459 L HN 0.332 nan 8.230 nan 0.000 0.433 460 D N 0.150 120.538 120.400 -0.020 0.000 2.097 460 D HA -0.188 4.450 4.640 -0.002 0.000 0.195 460 D C 2.310 178.528 176.300 -0.137 0.000 0.989 460 D CA 1.057 55.017 54.000 -0.067 0.000 0.827 460 D CB -0.138 40.607 40.800 -0.092 0.000 0.966 460 D HN 0.222 nan 8.370 nan 0.000 0.456 461 L N -0.214 120.838 121.223 -0.284 0.000 1.989 461 L HA -0.170 4.169 4.340 -0.002 0.000 0.211 461 L C 1.515 178.124 176.870 -0.435 0.000 1.071 461 L CA 1.298 55.827 54.840 -0.517 0.000 0.749 461 L CB -0.095 41.342 42.059 -1.037 0.000 0.890 461 L HN 0.218 nan 8.230 nan 0.000 0.431 462 W N -0.169 121.050 121.300 -0.134 0.000 3.223 462 W HA 0.106 4.765 4.660 -0.003 0.000 0.389 462 W C 1.878 178.266 176.519 -0.218 0.000 1.118 462 W CA -0.470 56.702 57.345 -0.288 0.000 1.902 462 W CB -0.346 28.763 29.460 -0.586 0.000 1.094 462 W HN 0.261 nan 8.180 nan 0.000 0.666 463 K N 1.252 121.707 120.400 0.091 0.000 2.052 463 K HA -0.219 4.099 4.320 -0.002 0.000 0.215 463 K C 0.757 177.426 176.600 0.116 0.000 1.053 463 K CA 2.169 58.527 56.287 0.119 0.000 0.934 463 K CB 0.004 32.535 32.500 0.053 0.000 0.717 463 K HN -0.062 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 4.682 4.640 -0.002 0.000 0.217 464 D C -0.094 176.210 176.300 0.006 0.000 1.081 464 D CA 0.088 54.107 54.000 0.032 0.000 0.842 464 D CB 0.309 41.109 40.800 0.001 0.000 0.934 464 D HN 0.116 nan 8.370 nan 0.000 0.511 465 I N 1.371 121.952 120.570 0.017 0.000 2.337 465 I HA 0.159 4.327 4.170 -0.002 0.000 0.291 465 I C 0.759 176.866 176.117 -0.016 0.000 1.046 465 I CA 0.314 61.568 61.300 -0.077 0.000 1.324 465 I CB 0.734 38.676 38.000 -0.097 0.000 1.409 465 I HN -0.276 nan 8.210 nan 0.000 0.494 466 T N 6.378 120.786 114.554 -0.243 0.000 2.896 466 T HA 0.639 4.987 4.350 -0.002 0.000 0.297 466 T C -0.985 173.441 174.700 -0.457 0.000 1.108 466 T CA -0.266 61.734 62.100 -0.166 0.000 1.004 466 T CB 0.978 69.810 68.868 -0.061 0.000 1.159 466 T HN 0.205 nan 8.240 nan 0.000 0.499 467 F N 2.746 122.726 119.950 0.050 0.000 2.523 467 F HA 0.419 4.945 4.527 -0.002 0.000 0.322 467 F C 0.280 176.061 175.800 -0.033 0.000 1.361 467 F CA -0.960 57.084 58.000 0.073 0.000 1.151 467 F CB 0.245 39.353 39.000 0.180 0.000 1.391 467 F HN 0.345 nan 8.300 nan 0.000 0.566 468 N N 1.815 120.414 118.700 -0.169 0.000 2.448 468 N HA 0.212 4.951 4.740 -0.002 0.000 0.250 468 N C -1.258 174.009 175.510 -0.405 0.000 1.136 468 N CA 0.193 53.127 53.050 -0.193 0.000 0.953 468 N CB 0.074 38.453 38.487 -0.180 0.000 1.251 468 N HN 0.269 nan 8.380 nan 0.000 0.502 469 Y N -0.706 119.637 120.300 0.070 0.000 2.581 469 Y HA 0.385 4.933 4.550 -0.002 0.000 0.345 469 Y C 0.489 176.409 175.900 0.034 0.000 1.036 469 Y CA -1.080 57.052 58.100 0.053 0.000 1.042 469 Y CB 1.341 39.839 38.460 0.064 0.000 1.289 469 Y HN 0.096 nan 8.280 nan 0.000 0.471 470 T N 1.766 116.440 114.554 0.199 0.000 2.834 470 T HA 0.184 4.532 4.350 -0.002 0.000 0.298 470 T C -0.010 174.748 174.700 0.096 0.000 0.966 470 T CA -0.311 61.855 62.100 0.111 0.000 1.141 470 T CB 0.137 69.057 68.868 0.087 0.000 0.905 470 T HN 0.531 nan 8.240 nan 0.000 0.535 471 S N 2.563 118.302 115.700 0.065 0.000 2.549 471 S HA 0.136 4.605 4.470 -0.002 0.000 0.279 471 S C 1.833 176.460 174.600 0.045 0.000 1.321 471 S CA -0.693 57.536 58.200 0.048 0.000 1.054 471 S CB 0.973 64.190 63.200 0.028 0.000 0.899 471 S HN 0.905 nan 8.310 nan 0.000 0.497 472 T N -0.787 113.792 114.554 0.042 0.000 2.901 472 T HA 0.000 4.349 4.350 -0.002 0.000 0.252 472 T C 0.458 175.194 174.700 0.060 0.000 1.035 472 T CA 0.432 62.559 62.100 0.045 0.000 1.142 472 T CB -0.313 68.577 68.868 0.037 0.000 0.869 472 T HN 0.513 nan 8.240 nan 0.000 0.442 473 D N 2.227 122.669 120.400 0.070 0.000 2.441 473 D HA 0.353 4.991 4.640 -0.002 0.000 0.221 473 D C -0.759 175.586 176.300 0.076 0.000 1.156 473 D CA 0.010 54.069 54.000 0.098 0.000 0.896 473 D CB 0.332 41.215 40.800 0.139 0.000 1.028 473 D HN 0.213 nan 8.370 nan 0.000 0.509 474 T N 1.370 115.969 114.554 0.074 0.000 2.942 474 T HA 0.374 4.723 4.350 -0.002 0.000 0.289 474 T C -0.171 174.575 174.700 0.077 0.000 1.044 474 T CA -0.715 61.417 62.100 0.054 0.000 1.023 474 T CB 1.566 70.460 68.868 0.042 0.000 1.123 474 T HN 0.217 nan 8.240 nan 0.000 0.512 475 S N 0.055 115.795 115.700 0.066 0.000 2.585 475 S HA 0.097 4.565 4.470 -0.002 0.000 0.273 475 S C 0.445 175.110 174.600 0.108 0.000 1.339 475 S CA -0.364 57.901 58.200 0.109 0.000 1.028 475 S CB 0.108 63.361 63.200 0.088 0.000 0.906 475 S HN 0.640 nan 8.310 nan 0.000 0.528 476 D N 2.018 122.512 120.400 0.157 0.000 2.369 476 D HA 0.110 4.749 4.640 -0.002 0.000 0.211 476 D C -0.668 175.446 176.300 -0.311 0.000 1.077 476 D CA 0.515 54.471 54.000 -0.072 0.000 0.842 476 D CB 0.201 40.943 40.800 -0.096 0.000 0.947 476 D HN 0.478 nan 8.370 nan 0.000 0.509 477 F N 1.378 121.359 119.950 0.052 0.000 2.542 477 F HA 0.164 4.689 4.527 -0.003 0.000 0.323 477 F C 0.197 176.001 175.800 0.007 0.000 1.411 477 F CA -0.797 57.221 58.000 0.030 0.000 1.124 477 F CB 0.695 39.698 39.000 0.005 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 0.106 0.000 2.409 478 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 478 V CA 0.000 62.342 62.300 0.070 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