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 1dxl_1_D DATA FIRST_RESID 4 DATA SEQUENCE SDENDVVIIG GGPGGYVAAI KAAQLGFKTT CIEKRGALGG TcLNVGcIPS DATA SEQUENCE KALLHSSHMY HEAKHSFANH GVKVSNVEID LAAMMGQKDK AVSNLTRGIE DATA SEQUENCE GLFKKNKVTY VKGYGKFVSP SEISVDTIEG ENTVVKGKHI IIATGSDVKS DATA SEQUENCE LPGVTIDEKK IVSSTGALAL SEIPKKLVVI GAGYIGLEMG SVWGRIGSEV DATA SEQUENCE TVVEFASEIV PTMDAEIRKQ FQRSLEKQGM KFKLKTKVVG VDTSGDGVKL DATA SEQUENCE TVEPSAGGEQ TIIEADVVLV SAGRTPFTSG LNLDKIGVET DKLGRILVNE DATA SEQUENCE RFSTNVSGVY AIGDVIPGPM LAHKAEEDGV ACVEYLAGKV GHVDYDKVPG DATA SEQUENCE VVYTNPEVAS VGKTEEQVKE TGVEYRVGKF PFMANSRAKA IDNAEGLVKI DATA SEQUENCE IAEKETDKIL GVHIMAPNAG ELIHEAAIAL QYDASSEDIA RVCHAHPTMS DATA SEQUENCE EAIKEAAMAT YDKPIHI 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.600 174.600 0.001 0.000 1.055 4 S CA 0.000 58.200 58.200 0.000 0.000 1.107 4 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 5 D N 2.901 123.301 120.400 0.001 0.000 2.443 5 D HA 0.292 4.932 4.640 0.000 0.000 0.239 5 D C 0.370 176.672 176.300 0.004 0.000 1.136 5 D CA 0.554 54.556 54.000 0.002 0.000 0.879 5 D CB 0.520 41.322 40.800 0.003 0.000 1.195 5 D HN 0.346 nan 8.370 nan 0.000 0.443 6 E N 1.044 121.247 120.200 0.004 0.000 2.222 6 E HA 0.193 4.543 4.350 0.000 0.000 0.267 6 E C 0.154 176.763 176.600 0.015 0.000 0.963 6 E CA -0.800 55.604 56.400 0.007 0.000 0.837 6 E CB 0.964 30.665 29.700 0.002 0.000 1.183 6 E HN 0.487 nan 8.360 nan 0.000 0.403 7 N N 0.873 119.585 118.700 0.020 0.000 2.091 7 N HA -0.167 4.573 4.740 0.000 0.000 0.212 7 N C 0.242 175.791 175.510 0.065 0.000 1.327 7 N CA 0.472 53.546 53.050 0.040 0.000 0.878 7 N CB 0.476 38.981 38.487 0.030 0.000 1.052 7 N HN 0.307 nan 8.380 nan 0.000 0.440 8 D N -1.116 119.357 120.400 0.121 0.000 2.394 8 D HA 0.081 4.721 4.640 0.000 0.000 0.237 8 D C 0.030 176.445 176.300 0.191 0.000 1.028 8 D CA 0.710 54.840 54.000 0.215 0.000 0.937 8 D CB -0.093 40.967 40.800 0.434 0.000 1.072 8 D HN 0.232 nan 8.370 nan 0.000 0.457 9 V N 2.114 122.103 119.914 0.125 0.000 2.481 9 V HA 0.277 4.397 4.120 0.000 0.000 0.286 9 V C -0.007 176.083 176.094 -0.006 0.000 1.042 9 V CA -0.490 61.819 62.300 0.014 0.000 0.928 9 V CB 1.863 33.573 31.823 -0.189 0.000 0.986 9 V HN -0.060 nan 8.190 nan 0.000 0.462 10 V N 5.919 125.839 119.914 0.010 0.000 2.407 10 V HA 0.562 4.682 4.120 0.000 0.000 0.291 10 V C -0.414 175.667 176.094 -0.021 0.000 1.018 10 V CA -0.469 61.821 62.300 -0.017 0.000 0.842 10 V CB 1.441 33.247 31.823 -0.029 0.000 0.996 10 V HN 0.663 nan 8.190 nan 0.000 0.426 11 I N 5.655 126.201 120.570 -0.040 0.000 2.382 11 I HA 0.462 4.632 4.170 0.000 0.000 0.285 11 I C -0.458 175.641 176.117 -0.030 0.000 1.007 11 I CA -0.326 60.955 61.300 -0.032 0.000 1.142 11 I CB 1.827 39.801 38.000 -0.044 0.000 1.289 11 I HN 0.518 nan 8.210 nan 0.000 0.453 12 I N 6.469 127.019 120.570 -0.035 0.000 2.282 12 I HA 0.611 4.781 4.170 0.000 0.000 0.290 12 I C 0.489 176.580 176.117 -0.043 0.000 1.090 12 I CA -0.199 61.072 61.300 -0.048 0.000 1.231 12 I CB 0.624 38.582 38.000 -0.069 0.000 1.434 12 I HN 0.766 nan 8.210 nan 0.000 0.487 13 G N 3.235 112.013 108.800 -0.036 0.000 2.220 13 G HA2 0.227 4.187 3.960 0.000 0.000 0.232 13 G HA3 0.227 4.187 3.960 0.000 0.000 0.232 13 G C -0.198 174.706 174.900 0.006 0.000 1.680 13 G CA -0.560 44.517 45.100 -0.038 0.000 0.922 13 G HN 0.707 nan 8.290 nan 0.000 0.723 14 G N 0.079 108.882 108.800 0.005 0.000 3.820 14 G HA2 0.637 4.597 3.960 0.000 0.000 0.293 14 G HA3 0.637 4.597 3.960 0.000 0.000 0.293 14 G C 0.714 175.647 174.900 0.055 0.000 1.152 14 G CA 0.851 45.962 45.100 0.018 0.000 0.921 14 G HN 1.136 nan 8.290 nan 0.000 0.544 15 G N 0.091 108.944 108.800 0.089 0.000 2.828 15 G HA2 0.536 4.496 3.960 0.000 0.000 0.244 15 G HA3 0.536 4.496 3.960 0.000 0.000 0.244 15 G C -1.411 173.580 174.900 0.152 0.000 1.365 15 G CA -1.082 44.100 45.100 0.137 0.000 1.041 15 G HN -0.077 nan 8.290 nan 0.000 0.560 16 P HA -0.120 nan 4.420 nan 0.000 0.216 16 P C 2.045 179.185 177.300 -0.267 0.000 1.157 16 P CA 2.158 65.109 63.100 -0.248 0.000 0.880 16 P CB -0.009 31.612 31.700 -0.132 0.000 0.791 17 G N -0.912 107.802 108.800 -0.145 0.000 2.418 17 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 17 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 17 G C 1.721 176.542 174.900 -0.133 0.000 1.158 17 G CA 1.051 46.060 45.100 -0.152 0.000 0.771 17 G HN 0.385 nan 8.290 nan 0.000 0.545 18 G N 0.233 109.000 108.800 -0.055 0.000 2.404 18 G HA2 -0.087 3.873 3.960 0.000 0.000 0.213 18 G HA3 -0.087 3.873 3.960 0.000 0.000 0.213 18 G C 1.704 176.663 174.900 0.098 0.000 1.189 18 G CA 1.082 46.186 45.100 0.006 0.000 0.796 18 G HN 0.572 nan 8.290 nan 0.000 0.532 19 Y N 1.089 121.428 120.300 0.065 0.000 2.403 19 Y HA 0.066 4.616 4.550 0.000 0.000 0.291 19 Y C 2.148 178.135 175.900 0.145 0.000 1.143 19 Y CA 1.007 59.219 58.100 0.187 0.000 1.257 19 Y CB -0.541 37.896 38.460 -0.039 0.000 0.984 19 Y HN 0.036 nan 8.280 nan 0.000 0.550 20 V N 1.019 120.784 119.914 -0.248 0.000 2.341 20 V HA -0.068 4.052 4.120 0.000 0.000 0.240 20 V C 2.863 178.882 176.094 -0.124 0.000 1.035 20 V CA 1.417 63.566 62.300 -0.251 0.000 1.033 20 V CB -1.383 30.190 31.823 -0.417 0.000 0.678 20 V HN 0.525 nan 8.190 nan 0.000 0.464 21 A N 0.561 123.286 122.820 -0.158 0.000 1.896 21 A HA -0.311 4.009 4.320 0.000 0.000 0.220 21 A C 2.419 179.926 177.584 -0.128 0.000 1.206 21 A CA 3.016 54.952 52.037 -0.168 0.000 0.647 21 A CB -1.175 17.716 19.000 -0.181 0.000 0.828 21 A HN 0.645 nan 8.150 nan 0.000 0.455 22 A N -0.123 122.654 122.820 -0.070 0.000 1.852 22 A HA -0.220 4.100 4.320 0.000 0.000 0.217 22 A C 2.172 179.707 177.584 -0.082 0.000 1.215 22 A CA 1.967 53.943 52.037 -0.102 0.000 0.641 22 A CB -0.926 18.027 19.000 -0.078 0.000 0.838 22 A HN 0.562 nan 8.150 nan 0.000 0.450 23 I N -0.807 119.791 120.570 0.047 0.000 2.127 23 I HA -0.287 3.883 4.170 0.000 0.000 0.241 23 I C 2.562 178.685 176.117 0.011 0.000 1.075 23 I CA 2.037 63.375 61.300 0.062 0.000 1.334 23 I CB -0.354 37.746 38.000 0.167 0.000 1.040 23 I HN 0.333 nan 8.210 nan 0.000 0.405 24 K N 1.604 121.991 120.400 -0.022 0.000 2.160 24 K HA -0.195 4.125 4.320 0.000 0.000 0.206 24 K C 1.954 178.545 176.600 -0.014 0.000 1.047 24 K CA 1.786 58.053 56.287 -0.034 0.000 0.930 24 K CB -0.393 32.055 32.500 -0.087 0.000 0.720 24 K HN 0.351 nan 8.250 nan 0.000 0.450 25 A N 0.328 123.112 122.820 -0.060 0.000 1.873 25 A HA -0.009 4.311 4.320 0.000 0.000 0.215 25 A C 2.398 180.062 177.584 0.133 0.000 1.186 25 A CA 1.956 53.961 52.037 -0.054 0.000 0.616 25 A CB -1.144 17.729 19.000 -0.211 0.000 0.823 25 A HN 0.415 nan 8.150 nan 0.000 0.442 26 A N -0.456 122.393 122.820 0.048 0.000 1.908 26 A HA -0.242 4.078 4.320 0.000 0.000 0.218 26 A C 2.096 179.729 177.584 0.081 0.000 1.181 26 A CA 1.702 53.777 52.037 0.063 0.000 0.627 26 A CB -0.683 18.319 19.000 0.003 0.000 0.818 26 A HN 0.667 nan 8.150 nan 0.000 0.445 27 Q N -0.632 119.208 119.800 0.066 0.000 2.226 27 Q HA -0.037 4.303 4.340 0.000 0.000 0.204 27 Q C 1.712 177.750 176.000 0.063 0.000 0.975 27 Q CA 1.064 56.898 55.803 0.053 0.000 0.866 27 Q CB -0.276 28.486 28.738 0.040 0.000 0.915 27 Q HN 0.666 nan 8.270 nan 0.000 0.440 28 L N -0.865 120.433 121.223 0.125 0.000 2.554 28 L HA 0.102 4.442 4.340 0.000 0.000 0.226 28 L C 0.901 177.769 176.870 -0.003 0.000 1.137 28 L CA 0.436 55.347 54.840 0.119 0.000 0.863 28 L CB 0.173 42.407 42.059 0.292 0.000 0.985 28 L HN 0.396 nan 8.230 nan 0.000 0.451 29 G N -0.355 108.460 108.800 0.024 0.000 2.167 29 G HA2 -0.232 3.728 3.960 0.000 0.000 0.194 29 G HA3 -0.232 3.728 3.960 0.000 0.000 0.194 29 G C -0.260 174.537 174.900 -0.172 0.000 1.027 29 G CA -0.685 44.359 45.100 -0.094 0.000 0.717 29 G HN 0.091 nan 8.290 nan 0.000 0.501 30 F N 0.402 120.343 119.950 -0.015 0.000 2.458 30 F HA 0.604 5.131 4.527 0.000 0.000 0.330 30 F C 0.894 176.684 175.800 -0.017 0.000 1.082 30 F CA -0.899 57.097 58.000 -0.006 0.000 0.995 30 F CB 1.440 40.436 39.000 -0.006 0.000 1.170 30 F HN -0.135 nan 8.300 nan 0.000 0.478 31 K N 1.683 122.192 120.400 0.182 0.000 2.339 31 K HA 0.459 4.779 4.320 0.000 0.000 0.286 31 K C -0.773 175.880 176.600 0.089 0.000 1.050 31 K CA -0.144 56.196 56.287 0.089 0.000 0.956 31 K CB 0.789 33.324 32.500 0.058 0.000 0.990 31 K HN 0.613 nan 8.250 nan 0.000 0.475 32 T N 1.301 115.866 114.554 0.017 0.000 2.893 32 T HA 0.336 4.686 4.350 0.000 0.000 0.293 32 T C -0.699 173.942 174.700 -0.099 0.000 1.027 32 T CA -0.805 61.270 62.100 -0.041 0.000 0.988 32 T CB 1.863 70.680 68.868 -0.085 0.000 1.043 32 T HN 0.355 nan 8.240 nan 0.000 0.461 33 T N 1.651 116.152 114.554 -0.088 0.000 2.890 33 T HA 0.446 4.796 4.350 0.000 0.000 0.295 33 T C -0.305 174.349 174.700 -0.076 0.000 0.993 33 T CA -0.599 61.451 62.100 -0.082 0.000 0.979 33 T CB 0.553 69.403 68.868 -0.031 0.000 0.967 33 T HN 0.925 nan 8.240 nan 0.000 0.441 34 C N 5.777 125.024 119.300 -0.090 0.000 2.319 34 C HA 0.827 5.287 4.460 0.000 0.000 0.335 34 C C -0.393 174.650 174.990 0.089 0.000 1.274 34 C CA -0.838 58.173 59.018 -0.011 0.000 1.806 34 C CB -1.528 26.224 27.740 0.018 0.000 2.329 34 C HN 0.876 nan 8.230 nan 0.000 0.524 35 I N 4.835 125.446 120.570 0.068 0.000 2.389 35 I HA 0.512 4.682 4.170 0.000 0.000 0.288 35 I C -0.297 175.865 176.117 0.074 0.000 0.999 35 I CA 0.019 61.378 61.300 0.100 0.000 1.129 35 I CB 1.404 39.428 38.000 0.040 0.000 1.288 35 I HN 0.779 nan 8.210 nan 0.000 0.444 36 E N 6.114 126.395 120.200 0.136 0.000 2.263 36 E HA 0.253 4.603 4.350 0.000 0.000 0.268 36 E C 0.259 176.895 176.600 0.060 0.000 0.884 36 E CA -0.667 55.767 56.400 0.056 0.000 0.766 36 E CB 1.574 31.297 29.700 0.039 0.000 1.196 36 E HN 0.680 nan 8.360 nan 0.000 0.416 37 K N 3.901 124.264 120.400 -0.061 0.000 2.283 37 K HA -0.034 4.286 4.320 0.000 0.000 0.202 37 K C 1.141 177.745 176.600 0.006 0.000 1.048 37 K CA 0.156 56.408 56.287 -0.058 0.000 0.948 37 K CB 0.148 32.469 32.500 -0.299 0.000 0.742 37 K HN 0.290 nan 8.250 nan 0.000 0.458 38 R N 0.732 121.238 120.500 0.010 0.000 2.863 38 R HA -0.001 4.339 4.340 0.000 0.000 0.273 38 R C 1.216 177.553 176.300 0.062 0.000 1.057 38 R CA 0.647 56.770 56.100 0.038 0.000 1.191 38 R CB 0.245 30.564 30.300 0.032 0.000 1.104 38 R HN 0.205 nan 8.270 nan 0.000 0.519 39 G N 1.301 110.132 108.800 0.052 0.000 2.637 39 G HA2 -0.112 3.848 3.960 0.000 0.000 0.215 39 G HA3 -0.112 3.848 3.960 0.000 0.000 0.215 39 G C 0.235 175.185 174.900 0.084 0.000 1.289 39 G CA 0.675 45.808 45.100 0.056 0.000 0.816 39 G HN 0.806 nan 8.290 nan 0.000 0.580 40 A N -0.899 121.949 122.820 0.047 0.000 2.280 40 A HA 0.625 4.945 4.320 0.000 0.000 0.268 40 A C 1.117 178.684 177.584 -0.028 0.000 1.111 40 A CA -0.443 51.610 52.037 0.026 0.000 0.814 40 A CB 0.605 19.590 19.000 -0.024 0.000 1.093 40 A HN 0.320 nan 8.150 nan 0.000 0.498 41 L N 0.300 121.430 121.223 -0.154 0.000 2.567 41 L HA 0.141 4.481 4.340 0.000 0.000 0.225 41 L C 1.622 178.292 176.870 -0.334 0.000 1.119 41 L CA 0.273 54.901 54.840 -0.354 0.000 0.871 41 L CB -0.560 41.088 42.059 -0.685 0.000 1.036 41 L HN 0.929 nan 8.230 nan 0.000 0.459 42 G N -0.622 108.033 108.800 -0.242 0.000 2.716 42 G HA2 0.290 4.250 3.960 0.000 0.000 0.251 42 G HA3 0.290 4.250 3.960 0.000 0.000 0.251 42 G C 0.481 175.333 174.900 -0.079 0.000 1.224 42 G CA 0.151 45.132 45.100 -0.198 0.000 0.891 42 G HN 0.294 nan 8.290 nan 0.000 0.561 43 G N -1.655 107.152 108.800 0.011 0.000 2.714 43 G HA2 0.358 4.318 3.960 0.000 0.000 0.197 43 G HA3 0.358 4.318 3.960 0.000 0.000 0.197 43 G C 1.172 176.093 174.900 0.035 0.000 1.449 43 G CA 0.696 45.825 45.100 0.048 0.000 1.065 43 G HN 0.505 nan 8.290 nan 0.000 0.575 44 T N -0.754 113.828 114.554 0.047 0.000 2.985 44 T HA -0.131 4.219 4.350 0.000 0.000 0.266 44 T C 2.255 176.975 174.700 0.034 0.000 1.076 44 T CA 1.161 63.287 62.100 0.043 0.000 1.135 44 T CB -0.373 68.526 68.868 0.051 0.000 0.890 44 T HN 0.435 nan 8.240 nan 0.000 0.480 45 c N 1.179 119.802 118.600 0.039 0.000 2.442 45 c HA 0.008 4.578 4.570 0.000 0.000 0.279 45 c C 2.474 176.578 174.090 0.023 0.000 1.237 45 c CA 0.509 56.862 56.329 0.039 0.000 1.722 45 c CB -1.255 41.288 42.510 0.056 0.000 2.056 45 c HN 0.408 nan 8.230 nan 0.000 0.469 46 L N 1.972 123.205 121.223 0.017 0.000 2.005 46 L HA -0.005 4.335 4.340 0.000 0.000 0.207 46 L C 2.307 179.165 176.870 -0.020 0.000 1.072 46 L CA 2.000 56.831 54.840 -0.015 0.000 0.744 46 L CB -1.560 40.467 42.059 -0.052 0.000 0.895 46 L HN 0.426 nan 8.230 nan 0.000 0.433 47 N N -0.034 118.657 118.700 -0.015 0.000 2.022 47 N HA -0.092 4.648 4.740 0.000 0.000 0.194 47 N C 1.006 176.517 175.510 0.002 0.000 1.057 47 N CA 2.095 55.139 53.050 -0.010 0.000 0.849 47 N CB -0.266 38.218 38.487 -0.004 0.000 1.044 47 N HN 0.360 nan 8.380 nan 0.000 0.424 48 V N -3.010 116.910 119.914 0.011 0.000 2.699 48 V HA 0.800 4.920 4.120 0.000 0.000 0.311 48 V C 0.542 176.651 176.094 0.025 0.000 1.160 48 V CA 0.095 62.405 62.300 0.018 0.000 1.313 48 V CB 0.448 32.282 31.823 0.018 0.000 1.553 48 V HN 0.375 nan 8.190 nan 0.000 0.630 49 G N -0.908 107.906 108.800 0.023 0.000 3.206 49 G HA2 -0.047 3.913 3.960 0.000 0.000 0.111 49 G HA3 -0.047 3.913 3.960 0.000 0.000 0.111 49 G C 0.833 175.750 174.900 0.028 0.000 1.043 49 G CA 0.729 45.848 45.100 0.033 0.000 1.273 49 G HN 0.273 nan 8.290 nan 0.000 0.502 50 c N 1.311 119.929 118.600 0.030 0.000 2.327 50 c HA -0.149 4.421 4.570 0.000 0.000 0.271 50 c C 2.744 176.819 174.090 -0.024 0.000 1.131 50 c CA 1.551 57.891 56.329 0.019 0.000 1.792 50 c CB -1.104 41.417 42.510 0.017 0.000 1.832 50 c HN 0.435 nan 8.230 nan 0.000 0.403 51 I N 1.202 121.751 120.570 -0.034 0.000 2.090 51 I HA -0.101 4.069 4.170 0.000 0.000 0.236 51 I C -0.174 175.914 176.117 -0.049 0.000 1.064 51 I CA 1.997 63.263 61.300 -0.057 0.000 1.324 51 I CB -3.011 34.961 38.000 -0.048 0.000 1.044 51 I HN 0.243 nan 8.210 nan 0.000 0.399 52 P HA -0.243 nan 4.420 nan 0.000 0.219 52 P C 2.143 179.424 177.300 -0.031 0.000 1.161 52 P CA 2.547 65.633 63.100 -0.024 0.000 0.909 52 P CB -0.078 31.619 31.700 -0.006 0.000 0.793 53 S N -1.832 113.856 115.700 -0.019 0.000 2.382 53 S HA -0.174 4.296 4.470 0.000 0.000 0.228 53 S C 1.876 176.456 174.600 -0.034 0.000 1.027 53 S CA 1.565 59.756 58.200 -0.014 0.000 0.991 53 S CB -0.562 62.653 63.200 0.025 0.000 0.823 53 S HN -0.088 nan 8.310 nan 0.000 0.469 54 K N 1.327 121.688 120.400 -0.065 0.000 2.167 54 K HA 0.367 4.688 4.320 0.000 0.000 0.203 54 K C 2.107 178.677 176.600 -0.050 0.000 1.052 54 K CA 0.969 57.196 56.287 -0.101 0.000 0.956 54 K CB -0.904 31.473 32.500 -0.205 0.000 0.735 54 K HN 0.376 nan 8.250 nan 0.000 0.451 55 A N 0.992 123.782 122.820 -0.050 0.000 1.834 55 A HA -0.178 4.142 4.320 0.000 0.000 0.216 55 A C 2.120 179.703 177.584 -0.002 0.000 1.203 55 A CA 1.628 53.648 52.037 -0.029 0.000 0.621 55 A CB -0.983 17.992 19.000 -0.041 0.000 0.841 55 A HN 0.215 nan 8.150 nan 0.000 0.446 56 L N -0.662 120.530 121.223 -0.051 0.000 1.978 56 L HA -0.294 4.046 4.340 0.000 0.000 0.218 56 L C 2.709 179.535 176.870 -0.073 0.000 1.075 56 L CA 1.878 56.654 54.840 -0.106 0.000 0.767 56 L CB -0.886 41.055 42.059 -0.197 0.000 0.890 56 L HN 0.441 nan 8.230 nan 0.000 0.434 57 L N -1.092 120.102 121.223 -0.049 0.000 2.054 57 L HA -0.369 3.971 4.340 0.000 0.000 0.220 57 L C 2.785 179.679 176.870 0.039 0.000 1.081 57 L CA 1.829 56.661 54.840 -0.014 0.000 0.780 57 L CB -0.930 41.135 42.059 0.010 0.000 0.893 57 L HN 0.436 nan 8.230 nan 0.000 0.438 58 H N -0.543 118.522 119.070 -0.008 0.000 2.363 58 H HA -0.096 4.460 4.556 0.000 0.000 0.301 58 H C 2.385 177.750 175.328 0.061 0.000 1.074 58 H CA 1.728 57.800 56.048 0.041 0.000 1.354 58 H CB 0.343 30.110 29.762 0.008 0.000 1.397 58 H HN 0.282 nan 8.280 nan 0.000 0.516 59 S N 0.327 116.091 115.700 0.108 0.000 2.348 59 S HA -0.170 4.300 4.470 0.000 0.000 0.221 59 S C 2.477 177.092 174.600 0.025 0.000 1.033 59 S CA 1.589 59.823 58.200 0.057 0.000 1.010 59 S CB -0.377 62.839 63.200 0.027 0.000 0.891 59 S HN 0.671 nan 8.310 nan 0.000 0.442 60 S N 1.185 116.890 115.700 0.008 0.000 2.400 60 S HA -0.230 4.240 4.470 0.000 0.000 0.232 60 S C 1.739 176.405 174.600 0.109 0.000 1.025 60 S CA 1.375 59.605 58.200 0.051 0.000 0.993 60 S CB -0.886 62.290 63.200 -0.039 0.000 0.808 60 S HN 0.719 nan 8.310 nan 0.000 0.478 61 H N 1.140 120.167 119.070 -0.072 0.000 2.333 61 H HA 0.067 4.623 4.556 0.000 0.000 0.302 61 H C 2.154 177.427 175.328 -0.091 0.000 1.075 61 H CA 1.476 57.465 56.048 -0.099 0.000 1.348 61 H CB -0.192 29.464 29.762 -0.177 0.000 1.393 61 H HN 0.382 nan 8.280 nan 0.000 0.509 62 M N -0.071 119.402 119.600 -0.212 0.000 2.082 62 M HA -0.267 4.213 4.480 0.000 0.000 0.258 62 M C 2.390 178.566 176.300 -0.207 0.000 1.069 62 M CA 1.907 57.056 55.300 -0.251 0.000 1.102 62 M CB -0.615 31.919 32.600 -0.110 0.000 1.336 62 M HN 0.321 nan 8.290 nan 0.000 0.404 63 Y N 0.286 120.493 120.300 -0.155 0.000 2.053 63 Y HA -0.357 4.193 4.550 -0.000 0.000 0.277 63 Y C 2.388 178.209 175.900 -0.131 0.000 1.159 63 Y CA 2.428 60.457 58.100 -0.118 0.000 1.125 63 Y CB -1.147 37.282 38.460 -0.051 0.000 0.969 63 Y HN 0.323 nan 8.280 nan 0.000 0.492 64 H N 0.033 118.842 119.070 -0.435 0.000 2.254 64 H HA -0.169 4.387 4.556 0.000 0.000 0.294 64 H C 2.203 177.267 175.328 -0.441 0.000 1.071 64 H CA 2.543 58.320 56.048 -0.452 0.000 1.228 64 H CB -0.297 29.325 29.762 -0.233 0.000 1.358 64 H HN 0.305 nan 8.280 nan 0.000 0.495 65 E N 0.260 120.245 120.200 -0.358 0.000 2.136 65 E HA -0.266 4.084 4.350 0.000 0.000 0.202 65 E C 2.363 178.569 176.600 -0.656 0.000 1.019 65 E CA 1.186 57.324 56.400 -0.437 0.000 0.819 65 E CB -0.769 28.613 29.700 -0.529 0.000 0.739 65 E HN 0.659 nan 8.360 nan 0.000 0.458 66 A N 0.936 123.253 122.820 -0.838 0.000 2.019 66 A HA -0.176 4.144 4.320 0.000 0.000 0.219 66 A C 2.104 179.318 177.584 -0.616 0.000 1.164 66 A CA 1.643 53.033 52.037 -1.077 0.000 0.644 66 A CB -0.297 18.272 19.000 -0.720 0.000 0.805 66 A HN 0.121 nan 8.150 nan 0.000 0.449 67 K N -2.325 117.760 120.400 -0.526 0.000 2.361 67 K HA -0.007 4.313 4.320 0.000 0.000 0.196 67 K C 1.152 177.530 176.600 -0.371 0.000 1.039 67 K CA 0.903 56.955 56.287 -0.391 0.000 1.001 67 K CB 0.050 32.290 32.500 -0.432 0.000 0.795 67 K HN 0.627 nan 8.250 nan 0.000 0.495 68 H N -1.847 116.959 119.070 -0.440 0.000 2.545 68 H HA 0.233 4.789 4.556 0.000 0.000 0.251 68 H C 1.824 177.066 175.328 -0.144 0.000 0.934 68 H CA 0.599 56.467 56.048 -0.301 0.000 1.116 68 H CB 0.632 30.146 29.762 -0.413 0.000 1.439 68 H HN -0.032 nan 8.280 nan 0.000 0.445 69 S N 0.472 116.172 115.700 0.001 0.000 2.336 69 S HA -0.078 4.392 4.470 0.000 0.000 0.216 69 S C 1.484 176.272 174.600 0.314 0.000 1.032 69 S CA 0.669 58.956 58.200 0.145 0.000 0.973 69 S CB -0.258 63.037 63.200 0.159 0.000 0.888 69 S HN 0.150 nan 8.310 nan 0.000 0.455 70 F N 2.574 122.557 119.950 0.054 0.000 2.076 70 F HA -0.337 4.190 4.527 0.000 0.000 0.294 70 F C 2.570 178.414 175.800 0.075 0.000 1.078 70 F CA 0.615 58.654 58.000 0.065 0.000 1.247 70 F CB -1.664 37.333 39.000 -0.005 0.000 0.984 70 F HN 0.197 nan 8.300 nan 0.000 0.491 71 A N 0.353 123.307 122.820 0.223 0.000 1.859 71 A HA -0.351 3.969 4.320 0.000 0.000 0.218 71 A C 2.218 179.840 177.584 0.062 0.000 1.242 71 A CA 2.240 54.335 52.037 0.097 0.000 0.661 71 A CB -1.410 17.610 19.000 0.034 0.000 0.842 71 A HN 0.416 nan 8.150 nan 0.000 0.455 72 N N -0.642 118.073 118.700 0.024 0.000 2.396 72 N HA -0.178 4.562 4.740 0.000 0.000 0.191 72 N C 0.918 176.316 175.510 -0.187 0.000 1.015 72 N CA 1.199 54.200 53.050 -0.082 0.000 0.893 72 N CB -0.498 37.914 38.487 -0.125 0.000 0.956 72 N HN 0.665 nan 8.380 nan 0.000 0.445 73 H N -1.107 117.975 119.070 0.020 0.000 2.519 73 H HA 0.202 4.758 4.556 0.000 0.000 0.289 73 H C 0.881 176.184 175.328 -0.042 0.000 1.040 73 H CA 0.532 56.571 56.048 -0.014 0.000 1.165 73 H CB -0.139 29.602 29.762 -0.035 0.000 1.462 73 H HN 0.229 nan 8.280 nan 0.000 0.555 74 G N 1.188 110.009 108.800 0.034 0.000 2.273 74 G HA2 -0.256 3.704 3.960 0.000 0.000 0.280 74 G HA3 -0.256 3.704 3.960 0.000 0.000 0.280 74 G C 0.032 174.927 174.900 -0.007 0.000 1.047 74 G CA 0.538 45.644 45.100 0.010 0.000 0.869 74 G HN 0.280 nan 8.290 nan 0.000 0.502 75 V N 0.638 120.548 119.914 -0.007 0.000 2.465 75 V HA 0.291 4.411 4.120 0.000 0.000 0.263 75 V C 0.303 176.404 176.094 0.011 0.000 0.981 75 V CA -0.903 61.355 62.300 -0.070 0.000 0.838 75 V CB 1.230 32.892 31.823 -0.269 0.000 1.068 75 V HN 0.322 nan 8.190 nan 0.000 0.458 76 K N 2.541 122.958 120.400 0.029 0.000 2.201 76 K HA 0.648 4.968 4.320 0.000 0.000 0.278 76 K C -0.184 176.453 176.600 0.062 0.000 1.027 76 K CA -0.249 56.073 56.287 0.058 0.000 0.909 76 K CB 2.350 34.868 32.500 0.030 0.000 1.062 76 K HN 0.527 nan 8.250 nan 0.000 0.465 77 V N -0.171 119.798 119.914 0.091 0.000 2.975 77 V HA 0.357 4.477 4.120 0.000 0.000 0.318 77 V C 0.855 176.976 176.094 0.046 0.000 1.077 77 V CA -0.373 61.977 62.300 0.082 0.000 1.000 77 V CB 1.846 33.748 31.823 0.131 0.000 1.066 77 V HN 0.751 nan 8.190 nan 0.000 0.452 78 S N 2.289 118.012 115.700 0.039 0.000 2.309 78 S HA 0.120 4.590 4.470 0.000 0.000 0.206 78 S C 0.637 175.251 174.600 0.024 0.000 1.028 78 S CA 0.947 59.163 58.200 0.026 0.000 0.972 78 S CB -0.447 62.767 63.200 0.024 0.000 0.961 78 S HN 0.917 nan 8.310 nan 0.000 0.449 79 N N 0.016 118.735 118.700 0.030 0.000 2.502 79 N HA 0.584 5.324 4.740 0.000 0.000 0.280 79 N C -1.292 174.246 175.510 0.046 0.000 1.223 79 N CA -0.468 52.602 53.050 0.033 0.000 0.966 79 N CB 1.376 39.882 38.487 0.031 0.000 1.203 79 N HN 0.134 nan 8.380 nan 0.000 0.565 80 V N -1.952 117.999 119.914 0.062 0.000 2.841 80 V HA 0.429 4.549 4.120 0.000 0.000 0.258 80 V C -0.758 175.442 176.094 0.177 0.000 0.973 80 V CA -0.723 61.643 62.300 0.110 0.000 0.921 80 V CB 0.301 32.166 31.823 0.070 0.000 1.053 80 V HN 0.617 nan 8.190 nan 0.000 0.498 81 E N 3.252 123.524 120.200 0.121 0.000 2.493 81 E HA 0.860 5.210 4.350 0.000 0.000 0.243 81 E C -1.550 174.987 176.600 -0.104 0.000 0.875 81 E CA -1.233 55.185 56.400 0.030 0.000 0.872 81 E CB 2.539 32.242 29.700 0.005 0.000 1.476 81 E HN 0.496 nan 8.360 nan 0.000 0.394 82 I N 1.140 121.597 120.570 -0.189 0.000 2.500 82 I HA 0.104 4.274 4.170 0.000 0.000 0.286 82 I C -0.972 175.074 176.117 -0.119 0.000 1.063 82 I CA -0.462 60.691 61.300 -0.245 0.000 1.062 82 I CB 1.589 39.320 38.000 -0.449 0.000 1.223 82 I HN 0.305 nan 8.210 nan 0.000 0.435 83 D N 5.791 126.147 120.400 -0.072 0.000 2.608 83 D HA 0.047 4.688 4.640 0.000 0.000 0.224 83 D C 1.367 177.648 176.300 -0.031 0.000 1.123 83 D CA -0.130 53.849 54.000 -0.036 0.000 1.030 83 D CB 0.476 41.265 40.800 -0.018 0.000 1.093 83 D HN 0.549 nan 8.370 nan 0.000 0.497 84 L N 3.031 124.237 121.223 -0.028 0.000 2.211 84 L HA -0.249 4.091 4.340 0.000 0.000 0.216 84 L C 2.005 178.884 176.870 0.014 0.000 1.092 84 L CA 2.266 57.107 54.840 0.001 0.000 0.767 84 L CB -0.238 41.854 42.059 0.054 0.000 0.894 84 L HN 0.335 nan 8.230 nan 0.000 0.437 85 A N -0.996 121.830 122.820 0.010 0.000 1.930 85 A HA 0.017 4.337 4.320 0.000 0.000 0.217 85 A C 2.413 180.001 177.584 0.006 0.000 1.175 85 A CA 1.483 53.528 52.037 0.013 0.000 0.627 85 A CB -0.937 18.069 19.000 0.010 0.000 0.815 85 A HN 0.574 nan 8.150 nan 0.000 0.443 86 A N -0.530 122.290 122.820 -0.001 0.000 1.825 86 A HA -0.089 4.231 4.320 0.000 0.000 0.214 86 A C 2.220 179.801 177.584 -0.006 0.000 1.206 86 A CA 1.785 53.821 52.037 -0.002 0.000 0.609 86 A CB -0.757 18.241 19.000 -0.003 0.000 0.851 86 A HN 0.489 nan 8.150 nan 0.000 0.445 87 M N -1.110 118.481 119.600 -0.014 0.000 2.609 87 M HA -0.308 4.172 4.480 0.000 0.000 0.261 87 M C 2.189 178.476 176.300 -0.023 0.000 1.061 87 M CA 2.464 57.749 55.300 -0.026 0.000 1.068 87 M CB -0.391 32.177 32.600 -0.054 0.000 1.258 87 M HN 0.390 nan 8.290 nan 0.000 0.471 88 M N -0.412 119.180 119.600 -0.014 0.000 2.331 88 M HA -0.143 4.337 4.480 0.000 0.000 0.260 88 M C 2.042 178.341 176.300 -0.002 0.000 1.072 88 M CA 1.638 56.937 55.300 -0.002 0.000 1.065 88 M CB -2.141 30.475 32.600 0.028 0.000 1.392 88 M HN 0.537 nan 8.290 nan 0.000 0.427 89 G N -0.189 108.610 108.800 -0.002 0.000 2.556 89 G HA2 -0.253 3.707 3.960 0.000 0.000 0.215 89 G HA3 -0.253 3.707 3.960 0.000 0.000 0.215 89 G C 1.313 176.209 174.900 -0.008 0.000 1.258 89 G CA 0.699 45.797 45.100 -0.003 0.000 0.811 89 G HN 0.441 nan 8.290 nan 0.000 0.557 90 Q N 0.960 120.755 119.800 -0.008 0.000 2.156 90 Q HA -0.266 4.074 4.340 0.000 0.000 0.211 90 Q C 2.384 178.373 176.000 -0.019 0.000 0.995 90 Q CA 2.489 58.285 55.803 -0.011 0.000 0.877 90 Q CB -0.450 28.285 28.738 -0.005 0.000 0.920 90 Q HN 0.630 nan 8.270 nan 0.000 0.416 91 K N -0.065 120.324 120.400 -0.020 0.000 1.987 91 K HA -0.205 4.115 4.320 0.000 0.000 0.216 91 K C 1.657 178.243 176.600 -0.023 0.000 1.051 91 K CA 1.931 58.203 56.287 -0.025 0.000 0.942 91 K CB -0.300 32.184 32.500 -0.026 0.000 0.722 91 K HN 0.191 nan 8.250 nan 0.000 0.444 92 D N 0.798 121.189 120.400 -0.015 0.000 2.104 92 D HA -0.208 4.432 4.640 0.000 0.000 0.194 92 D C 1.937 178.226 176.300 -0.018 0.000 0.994 92 D CA 1.277 55.269 54.000 -0.013 0.000 0.830 92 D CB -0.215 40.582 40.800 -0.005 0.000 0.959 92 D HN 0.384 nan 8.370 nan 0.000 0.452 93 K N 1.068 121.458 120.400 -0.018 0.000 2.044 93 K HA -0.209 4.111 4.320 0.000 0.000 0.210 93 K C 2.078 178.661 176.600 -0.028 0.000 1.049 93 K CA 1.680 57.955 56.287 -0.020 0.000 0.927 93 K CB -0.151 32.338 32.500 -0.018 0.000 0.713 93 K HN 0.021 nan 8.250 nan 0.000 0.443 94 A N 1.100 123.901 122.820 -0.032 0.000 1.859 94 A HA -0.152 4.168 4.320 0.000 0.000 0.217 94 A C 2.320 179.877 177.584 -0.046 0.000 1.198 94 A CA 2.080 54.092 52.037 -0.042 0.000 0.629 94 A CB -1.012 17.960 19.000 -0.046 0.000 0.830 94 A HN 0.201 nan 8.150 nan 0.000 0.446 95 V N 0.962 120.851 119.914 -0.041 0.000 2.223 95 V HA -0.353 3.767 4.120 0.000 0.000 0.246 95 V C 2.951 179.015 176.094 -0.051 0.000 1.045 95 V CA 2.945 65.219 62.300 -0.044 0.000 1.004 95 V CB -1.438 30.366 31.823 -0.032 0.000 0.641 95 V HN 0.825 nan 8.190 nan 0.000 0.457 96 S N 0.477 116.152 115.700 -0.041 0.000 2.404 96 S HA -0.439 4.031 4.470 0.000 0.000 0.230 96 S C 1.763 176.331 174.600 -0.053 0.000 1.046 96 S CA 2.398 60.572 58.200 -0.043 0.000 1.135 96 S CB -1.439 61.744 63.200 -0.029 0.000 1.056 96 S HN 0.703 nan 8.310 nan 0.000 0.426 97 N N 1.463 120.136 118.700 -0.046 0.000 2.122 97 N HA -0.249 4.491 4.740 0.000 0.000 0.190 97 N C 1.752 177.222 175.510 -0.067 0.000 0.966 97 N CA 2.153 55.174 53.050 -0.049 0.000 0.891 97 N CB -0.519 37.942 38.487 -0.044 0.000 1.065 97 N HN 0.442 nan 8.380 nan 0.000 0.704 98 L N -0.185 120.994 121.223 -0.073 0.000 2.054 98 L HA -0.322 4.018 4.340 0.000 0.000 0.220 98 L C 2.824 179.610 176.870 -0.141 0.000 1.081 98 L CA 2.243 57.026 54.840 -0.096 0.000 0.780 98 L CB -1.477 40.529 42.059 -0.088 0.000 0.893 98 L HN 0.643 nan 8.230 nan 0.000 0.438 99 T N -2.343 112.128 114.554 -0.138 0.000 2.622 99 T HA -0.264 4.086 4.350 0.000 0.000 0.266 99 T C 1.929 176.519 174.700 -0.183 0.000 1.047 99 T CA 1.304 63.295 62.100 -0.182 0.000 1.159 99 T CB -0.474 68.317 68.868 -0.128 0.000 0.863 99 T HN 0.270 nan 8.240 nan 0.000 0.422 100 R N 1.115 121.546 120.500 -0.115 0.000 2.133 100 R HA -0.107 4.233 4.340 0.000 0.000 0.245 100 R C 2.955 179.189 176.300 -0.110 0.000 1.137 100 R CA 1.744 57.791 56.100 -0.089 0.000 0.947 100 R CB -1.346 28.920 30.300 -0.056 0.000 0.865 100 R HN 0.633 nan 8.270 nan 0.000 0.437 101 G N 0.924 109.655 108.800 -0.115 0.000 2.475 101 G HA2 -0.252 3.708 3.960 0.000 0.000 0.220 101 G HA3 -0.252 3.708 3.960 0.000 0.000 0.220 101 G C 1.433 176.233 174.900 -0.167 0.000 1.125 101 G CA 0.782 45.815 45.100 -0.112 0.000 0.755 101 G HN 0.237 nan 8.290 nan 0.000 0.565 102 I N -0.135 120.264 120.570 -0.284 0.000 2.333 102 I HA -0.053 4.117 4.170 0.000 0.000 0.246 102 I C 2.618 178.438 176.117 -0.494 0.000 1.106 102 I CA 1.136 62.145 61.300 -0.484 0.000 1.411 102 I CB -0.165 37.367 38.000 -0.781 0.000 1.082 102 I HN 0.252 nan 8.210 nan 0.000 0.420 103 E N 1.038 121.026 120.200 -0.353 0.000 2.153 103 E HA -0.187 4.163 4.350 0.000 0.000 0.194 103 E C 2.160 178.728 176.600 -0.053 0.000 0.988 103 E CA 1.302 57.582 56.400 -0.200 0.000 0.811 103 E CB -0.158 29.523 29.700 -0.033 0.000 0.746 103 E HN 0.486 nan 8.360 nan 0.000 0.466 104 G N 0.198 108.958 108.800 -0.066 0.000 2.509 104 G HA2 -0.163 3.797 3.960 0.000 0.000 0.218 104 G HA3 -0.163 3.797 3.960 0.000 0.000 0.218 104 G C 1.395 176.310 174.900 0.024 0.000 1.124 104 G CA 0.288 45.383 45.100 -0.008 0.000 0.776 104 G HN 0.199 nan 8.290 nan 0.000 0.547 105 L N -1.092 120.134 121.223 0.005 0.000 2.307 105 L HA 0.263 4.603 4.340 0.000 0.000 0.211 105 L C 2.477 179.497 176.870 0.249 0.000 1.099 105 L CA 0.112 55.004 54.840 0.087 0.000 0.816 105 L CB -0.217 41.878 42.059 0.059 0.000 0.952 105 L HN 0.196 nan 8.230 nan 0.000 0.455 106 F N 0.771 120.716 119.950 -0.009 0.000 2.146 106 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 106 F C 2.540 178.358 175.800 0.029 0.000 1.096 106 F CA 0.808 58.814 58.000 0.010 0.000 1.275 106 F CB 0.078 39.078 39.000 0.001 0.000 1.008 106 F HN -0.018 nan 8.300 nan 0.000 0.480 107 K N 0.549 121.087 120.400 0.230 0.000 2.009 107 K HA -0.249 4.071 4.320 0.000 0.000 0.210 107 K C 1.946 178.601 176.600 0.093 0.000 1.049 107 K CA 1.554 57.920 56.287 0.132 0.000 0.929 107 K CB -0.275 32.285 32.500 0.100 0.000 0.714 107 K HN 0.082 nan 8.250 nan 0.000 0.440 108 K N 0.869 121.323 120.400 0.090 0.000 2.044 108 K HA -0.153 4.167 4.320 0.000 0.000 0.210 108 K C 1.420 178.056 176.600 0.061 0.000 1.049 108 K CA 1.660 57.986 56.287 0.066 0.000 0.927 108 K CB 0.041 32.578 32.500 0.062 0.000 0.713 108 K HN 0.139 nan 8.250 nan 0.000 0.443 109 N N 0.612 119.358 118.700 0.077 0.000 2.336 109 N HA -0.005 4.735 4.740 0.000 0.000 0.189 109 N C -0.572 174.952 175.510 0.023 0.000 1.113 109 N CA 0.402 53.482 53.050 0.051 0.000 0.858 109 N CB 0.590 39.114 38.487 0.062 0.000 0.970 109 N HN 0.163 nan 8.380 nan 0.000 0.471 110 K N -0.094 120.322 120.400 0.027 0.000 3.218 110 K HA -0.101 4.219 4.320 0.000 0.000 0.276 110 K C -0.813 175.755 176.600 -0.052 0.000 1.173 110 K CA 0.058 56.347 56.287 0.004 0.000 0.812 110 K CB -1.775 30.730 32.500 0.008 0.000 1.275 110 K HN -0.060 nan 8.250 nan 0.000 0.504 111 V N 1.234 121.066 119.914 -0.136 0.000 2.583 111 V HA 0.082 4.202 4.120 0.000 0.000 0.287 111 V C 0.987 176.951 176.094 -0.216 0.000 1.051 111 V CA -0.016 62.072 62.300 -0.354 0.000 1.010 111 V CB 1.629 32.826 31.823 -1.044 0.000 0.988 111 V HN 0.180 nan 8.190 nan 0.000 0.478 112 T N 5.479 119.944 114.554 -0.148 0.000 2.794 112 T HA 0.207 4.557 4.350 0.000 0.000 0.304 112 T C -0.301 174.442 174.700 0.071 0.000 0.973 112 T CA 0.066 62.157 62.100 -0.015 0.000 0.972 112 T CB -0.370 68.493 68.868 -0.008 0.000 0.952 112 T HN 0.602 nan 8.240 nan 0.000 0.509 113 Y N 4.347 124.664 120.300 0.029 0.000 2.584 113 Y HA 0.337 4.887 4.550 0.000 0.000 0.351 113 Y C -0.411 175.532 175.900 0.072 0.000 1.030 113 Y CA -0.811 57.368 58.100 0.132 0.000 1.332 113 Y CB 0.329 38.955 38.460 0.276 0.000 1.148 113 Y HN 0.243 nan 8.280 nan 0.000 0.528 114 V N 8.120 128.251 119.914 0.361 0.000 2.294 114 V HA 0.135 4.255 4.120 0.000 0.000 0.272 114 V C -0.251 175.913 176.094 0.116 0.000 1.027 114 V CA -0.860 61.512 62.300 0.119 0.000 0.823 114 V CB 0.873 32.748 31.823 0.086 0.000 1.030 114 V HN 0.675 nan 8.190 nan 0.000 0.457 115 K N 4.072 124.421 120.400 -0.085 0.000 2.383 115 K HA 0.587 4.907 4.320 0.000 0.000 0.286 115 K C 0.583 177.198 176.600 0.025 0.000 1.051 115 K CA 0.285 56.550 56.287 -0.037 0.000 0.974 115 K CB 1.030 33.424 32.500 -0.177 0.000 0.968 115 K HN 0.932 nan 8.250 nan 0.000 0.475 116 G N 2.114 110.957 108.800 0.072 0.000 2.341 116 G HA2 0.012 3.972 3.960 0.000 0.000 0.293 116 G HA3 0.012 3.972 3.960 0.000 0.000 0.293 116 G C -2.259 172.711 174.900 0.118 0.000 1.298 116 G CA -0.926 44.227 45.100 0.089 0.000 0.868 116 G HN 0.519 nan 8.290 nan 0.000 0.540 117 Y N 1.590 121.902 120.300 0.021 0.000 2.575 117 Y HA 0.518 5.068 4.550 -0.000 0.000 0.326 117 Y C 1.084 176.980 175.900 -0.007 0.000 0.979 117 Y CA -0.299 57.809 58.100 0.014 0.000 1.286 117 Y CB 0.714 39.189 38.460 0.025 0.000 1.093 117 Y HN 0.900 nan 8.280 nan 0.000 0.501 118 G N 3.966 112.905 108.800 0.232 0.000 2.732 118 G HA2 0.178 4.138 3.960 0.000 0.000 0.244 118 G HA3 0.178 4.138 3.960 0.000 0.000 0.244 118 G C -1.107 173.890 174.900 0.162 0.000 1.226 118 G CA -0.234 44.935 45.100 0.114 0.000 0.860 118 G HN 0.611 nan 8.290 nan 0.000 0.583 119 K N 0.466 120.888 120.400 0.037 0.000 2.589 119 K HA 0.103 4.423 4.320 0.000 0.000 0.298 119 K C -1.130 175.498 176.600 0.047 0.000 1.136 119 K CA -0.725 55.606 56.287 0.073 0.000 1.020 119 K CB 0.468 32.992 32.500 0.039 0.000 1.345 119 K HN 0.285 nan 8.250 nan 0.000 0.478 120 F N 3.096 123.059 119.950 0.021 0.000 2.604 120 F HA -0.075 4.452 4.527 0.000 0.000 0.393 120 F C 1.418 177.221 175.800 0.004 0.000 1.043 120 F CA 0.574 58.580 58.000 0.011 0.000 1.227 120 F CB 0.777 39.780 39.000 0.004 0.000 1.016 120 F HN 0.290 nan 8.300 nan 0.000 0.556 121 V N 1.651 121.649 119.914 0.140 0.000 3.661 121 V HA 0.146 4.266 4.120 0.000 0.000 0.271 121 V C 0.066 176.222 176.094 0.104 0.000 1.315 121 V CA 0.890 63.245 62.300 0.091 0.000 1.072 121 V CB -0.102 31.743 31.823 0.037 0.000 0.830 121 V HN 0.821 nan 8.190 nan 0.000 0.443 122 S N -2.200 113.599 115.700 0.165 0.000 2.683 122 S HA 0.288 4.758 4.470 0.000 0.000 0.278 122 S C -2.959 171.778 174.600 0.228 0.000 1.059 122 S CA -0.524 57.761 58.200 0.143 0.000 0.847 122 S CB 0.973 64.217 63.200 0.074 0.000 1.078 122 S HN -0.058 nan 8.310 nan 0.000 0.456 123 P HA 0.045 nan 4.420 nan 0.000 0.229 123 P C 0.486 177.885 177.300 0.166 0.000 1.147 123 P CA 1.180 64.385 63.100 0.175 0.000 0.766 123 P CB 0.004 31.739 31.700 0.057 0.000 0.775 124 S N -2.075 113.691 115.700 0.111 0.000 3.067 124 S HA 0.140 4.610 4.470 0.000 0.000 0.253 124 S C -0.223 174.383 174.600 0.009 0.000 0.942 124 S CA -0.310 57.920 58.200 0.049 0.000 1.197 124 S CB 0.322 63.534 63.200 0.020 0.000 1.143 124 S HN 0.103 nan 8.310 nan 0.000 0.638 125 E N 0.898 121.100 120.200 0.004 0.000 2.278 125 E HA 0.456 4.806 4.350 0.000 0.000 0.272 125 E C -1.546 174.998 176.600 -0.093 0.000 0.890 125 E CA -0.500 55.880 56.400 -0.033 0.000 0.770 125 E CB 2.220 31.918 29.700 -0.003 0.000 1.212 125 E HN 0.081 nan 8.360 nan 0.000 0.415 126 I N 1.403 121.890 120.570 -0.138 0.000 2.562 126 I HA 0.251 4.421 4.170 0.000 0.000 0.301 126 I C 0.036 176.099 176.117 -0.090 0.000 1.003 126 I CA -0.123 61.062 61.300 -0.192 0.000 1.127 126 I CB 1.999 39.840 38.000 -0.264 0.000 1.304 126 I HN 0.344 nan 8.210 nan 0.000 0.446 127 S N 3.633 119.296 115.700 -0.063 0.000 2.690 127 S HA 0.791 5.261 4.470 0.000 0.000 0.291 127 S C -0.868 173.732 174.600 -0.001 0.000 1.138 127 S CA -0.440 57.748 58.200 -0.019 0.000 1.013 127 S CB 1.078 64.276 63.200 -0.004 0.000 1.053 127 S HN 0.341 nan 8.310 nan 0.000 0.539 128 V N 4.526 124.451 119.914 0.018 0.000 2.944 128 V HA 0.184 4.304 4.120 0.000 0.000 0.259 128 V C 0.273 176.403 176.094 0.059 0.000 0.849 128 V CA -0.866 61.467 62.300 0.054 0.000 0.976 128 V CB 0.590 32.437 31.823 0.040 0.000 0.997 128 V HN 1.021 nan 8.190 nan 0.000 0.498 129 D N 2.643 123.077 120.400 0.055 0.000 1.864 129 D HA 0.139 4.779 4.640 0.000 0.000 0.255 129 D C 0.635 176.980 176.300 0.075 0.000 1.119 129 D CA 1.367 55.389 54.000 0.037 0.000 0.941 129 D CB 0.544 41.334 40.800 -0.015 0.000 1.300 129 D HN 0.621 nan 8.370 nan 0.000 0.485 130 T N -4.374 110.225 114.554 0.075 0.000 2.554 130 T HA 0.175 4.525 4.350 0.000 0.000 0.230 130 T C 0.565 175.309 174.700 0.075 0.000 1.907 130 T CA -0.275 61.878 62.100 0.089 0.000 0.936 130 T CB 0.005 68.904 68.868 0.051 0.000 2.254 130 T HN 0.339 nan 8.240 nan 0.000 0.375 131 I N 0.693 121.294 120.570 0.051 0.000 4.922 131 I HA 0.385 4.555 4.170 0.000 0.000 0.331 131 I C 0.383 176.514 176.117 0.024 0.000 1.260 131 I CA 0.306 61.630 61.300 0.041 0.000 1.366 131 I CB 0.016 38.043 38.000 0.044 0.000 1.386 131 I HN 0.763 nan 8.210 nan 0.000 0.483 132 E N 0.754 120.966 120.200 0.020 0.000 3.293 132 E HA 0.422 4.772 4.350 0.000 0.000 0.174 132 E C 0.587 177.192 176.600 0.008 0.000 0.958 132 E CA -0.070 56.337 56.400 0.012 0.000 1.352 132 E CB 1.218 30.924 29.700 0.010 0.000 1.066 132 E HN 0.300 nan 8.360 nan 0.000 0.448 133 G N 0.504 109.310 108.800 0.010 0.000 3.286 133 G HA2 0.542 4.502 3.960 0.000 0.000 0.166 133 G HA3 0.542 4.502 3.960 0.000 0.000 0.166 133 G C -0.057 174.846 174.900 0.005 0.000 1.155 133 G CA -0.131 44.973 45.100 0.007 0.000 0.871 133 G HN 0.060 nan 8.290 nan 0.000 0.637 134 E N -1.439 118.764 120.200 0.005 0.000 4.218 134 E HA 0.207 4.557 4.350 0.000 0.000 0.120 134 E C -1.151 175.450 176.600 0.002 0.000 1.177 134 E CA -0.677 55.724 56.400 0.002 0.000 0.754 134 E CB 0.537 30.237 29.700 0.000 0.000 1.924 134 E HN 0.210 nan 8.360 nan 0.000 0.458 135 N N 0.833 119.533 118.700 0.001 0.000 2.699 135 N HA 0.214 4.954 4.740 0.000 0.000 0.232 135 N C -1.668 173.842 175.510 -0.000 0.000 1.027 135 N CA 0.106 53.156 53.050 0.000 0.000 0.920 135 N CB 0.903 39.389 38.487 -0.002 0.000 1.148 135 N HN 0.099 nan 8.380 nan 0.000 0.509 136 T N 2.871 117.427 114.554 0.002 0.000 3.162 136 T HA 0.160 4.510 4.350 0.000 0.000 0.316 136 T C 0.306 175.004 174.700 -0.003 0.000 1.182 136 T CA -0.455 61.645 62.100 0.000 0.000 1.015 136 T CB -0.211 68.659 68.868 0.003 0.000 1.089 136 T HN 0.120 nan 8.240 nan 0.000 0.646 137 V N 3.559 123.469 119.914 -0.006 0.000 2.928 137 V HA 0.143 4.263 4.120 0.000 0.000 0.307 137 V C 0.414 176.499 176.094 -0.015 0.000 1.105 137 V CA -0.048 62.245 62.300 -0.012 0.000 1.223 137 V CB 0.386 32.203 31.823 -0.009 0.000 0.930 137 V HN 0.548 nan 8.190 nan 0.000 0.499 138 V N 3.960 123.858 119.914 -0.026 0.000 2.663 138 V HA 0.420 4.540 4.120 0.000 0.000 0.286 138 V C -0.293 175.775 176.094 -0.044 0.000 1.085 138 V CA -0.837 61.445 62.300 -0.030 0.000 0.916 138 V CB 1.226 33.030 31.823 -0.031 0.000 1.039 138 V HN 0.962 nan 8.190 nan 0.000 0.453 139 K N 2.578 122.961 120.400 -0.029 0.000 2.280 139 K HA 0.966 5.286 4.320 0.000 0.000 0.234 139 K C -0.044 176.545 176.600 -0.018 0.000 1.028 139 K CA -0.050 56.221 56.287 -0.028 0.000 0.882 139 K CB 2.471 34.962 32.500 -0.016 0.000 1.194 139 K HN 1.033 nan 8.250 nan 0.000 0.458 140 G N 0.863 109.656 108.800 -0.013 0.000 2.355 140 G HA2 0.115 4.075 3.960 0.000 0.000 0.296 140 G HA3 0.115 4.075 3.960 0.000 0.000 0.296 140 G C -0.757 174.133 174.900 -0.017 0.000 1.507 140 G CA -0.664 44.436 45.100 -0.000 0.000 0.823 140 G HN 0.585 nan 8.290 nan 0.000 0.569 141 K N -0.668 119.699 120.400 -0.054 0.000 1.973 141 K HA 0.017 4.337 4.320 0.000 0.000 0.210 141 K C 0.302 176.790 176.600 -0.187 0.000 1.045 141 K CA 1.182 57.353 56.287 -0.193 0.000 0.937 141 K CB -0.140 32.124 32.500 -0.393 0.000 0.721 141 K HN 0.650 nan 8.250 nan 0.000 0.438 142 H N -0.498 118.656 119.070 0.140 0.000 2.467 142 H HA 0.376 4.932 4.556 0.000 0.000 0.326 142 H C -0.649 174.782 175.328 0.171 0.000 1.094 142 H CA -0.525 55.656 56.048 0.221 0.000 1.253 142 H CB 1.382 31.321 29.762 0.296 0.000 1.439 142 H HN 0.010 nan 8.280 nan 0.000 0.479 143 I N 4.224 124.981 120.570 0.311 0.000 2.465 143 I HA 0.282 4.452 4.170 0.000 0.000 0.291 143 I C -0.435 175.847 176.117 0.276 0.000 1.014 143 I CA -0.649 60.777 61.300 0.210 0.000 1.093 143 I CB 1.861 39.937 38.000 0.128 0.000 1.267 143 I HN 0.484 nan 8.210 nan 0.000 0.431 144 I N 6.849 127.531 120.570 0.185 0.000 2.328 144 I HA 0.364 4.534 4.170 0.000 0.000 0.287 144 I C 0.050 176.233 176.117 0.111 0.000 1.012 144 I CA -0.454 60.945 61.300 0.164 0.000 1.195 144 I CB 1.117 39.145 38.000 0.047 0.000 1.350 144 I HN 0.348 nan 8.210 nan 0.000 0.464 145 I N 5.717 126.378 120.570 0.152 0.000 2.575 145 I HA 0.334 4.504 4.170 0.000 0.000 0.285 145 I C 0.851 177.003 176.117 0.060 0.000 1.085 145 I CA 0.243 61.619 61.300 0.127 0.000 1.403 145 I CB 1.181 39.275 38.000 0.157 0.000 1.409 145 I HN 0.741 nan 8.210 nan 0.000 0.557 146 A N 3.400 126.231 122.820 0.019 0.000 2.683 146 A HA 0.202 4.522 4.320 0.000 0.000 0.207 146 A C 0.343 177.905 177.584 -0.037 0.000 0.945 146 A CA -0.385 51.646 52.037 -0.009 0.000 1.233 146 A CB -0.439 18.548 19.000 -0.022 0.000 1.227 146 A HN 0.721 nan 8.150 nan 0.000 0.470 147 T N -2.143 112.370 114.554 -0.069 0.000 2.903 147 T HA 0.475 4.825 4.350 0.000 0.000 0.314 147 T C 1.246 175.893 174.700 -0.090 0.000 1.078 147 T CA 0.383 62.374 62.100 -0.182 0.000 1.114 147 T CB 1.352 70.056 68.868 -0.273 0.000 0.987 147 T HN 0.755 nan 8.240 nan 0.000 0.548 148 G N 1.196 109.978 108.800 -0.031 0.000 3.197 148 G HA2 0.492 4.452 3.960 0.000 0.000 0.167 148 G HA3 0.492 4.452 3.960 0.000 0.000 0.167 148 G C 0.165 175.182 174.900 0.196 0.000 1.914 148 G CA 0.172 45.343 45.100 0.119 0.000 0.956 148 G HN 1.548 nan 8.290 nan 0.000 0.480 149 S N -1.917 113.949 115.700 0.277 0.000 2.615 149 S HA 0.600 5.070 4.470 0.000 0.000 0.269 149 S C -1.598 173.077 174.600 0.124 0.000 1.161 149 S CA -0.481 57.846 58.200 0.211 0.000 0.817 149 S CB 2.502 65.758 63.200 0.093 0.000 1.131 149 S HN 0.654 nan 8.310 nan 0.000 0.467 150 D N -0.947 119.453 120.400 -0.000 0.000 2.825 150 D HA 0.469 5.109 4.640 0.000 0.000 0.327 150 D C -1.059 175.193 176.300 -0.079 0.000 1.277 150 D CA -0.539 53.379 54.000 -0.136 0.000 0.950 150 D CB 1.635 42.188 40.800 -0.413 0.000 1.438 150 D HN 0.577 nan 8.370 nan 0.000 0.526 151 V N 1.682 121.540 119.914 -0.094 0.000 2.540 151 V HA 0.079 4.199 4.120 0.000 0.000 0.297 151 V C 0.758 176.826 176.094 -0.043 0.000 1.024 151 V CA 0.325 62.593 62.300 -0.053 0.000 1.105 151 V CB 0.404 32.196 31.823 -0.052 0.000 0.938 151 V HN 0.359 nan 8.190 nan 0.000 0.482 152 K N 3.916 124.302 120.400 -0.023 0.000 2.276 152 K HA 0.294 4.614 4.320 0.000 0.000 0.283 152 K C 0.307 176.896 176.600 -0.018 0.000 1.044 152 K CA -0.327 55.950 56.287 -0.017 0.000 0.944 152 K CB 0.719 33.212 32.500 -0.012 0.000 1.012 152 K HN 0.846 nan 8.250 nan 0.000 0.472 153 S N 4.243 119.932 115.700 -0.018 0.000 2.489 153 S HA 0.177 4.647 4.470 0.000 0.000 0.277 153 S C -0.164 174.428 174.600 -0.014 0.000 1.230 153 S CA -1.005 57.185 58.200 -0.016 0.000 1.053 153 S CB 0.945 64.135 63.200 -0.016 0.000 0.955 153 S HN 0.546 nan 8.310 nan 0.000 0.488 154 L N 5.267 126.484 121.223 -0.010 0.000 2.312 154 L HA 0.389 4.729 4.340 0.000 0.000 0.287 154 L C -1.902 174.964 176.870 -0.006 0.000 1.091 154 L CA -1.919 52.916 54.840 -0.008 0.000 0.846 154 L CB 0.319 42.380 42.059 0.002 0.000 1.219 154 L HN 0.416 nan 8.230 nan 0.000 0.439 155 P HA -0.183 nan 4.420 nan 0.000 0.214 155 P C 1.465 178.766 177.300 0.001 0.000 1.172 155 P CA 1.825 64.921 63.100 -0.006 0.000 0.925 155 P CB 0.010 31.704 31.700 -0.011 0.000 0.793 156 G N -1.267 107.537 108.800 0.006 0.000 2.581 156 G HA2 -0.172 3.788 3.960 0.000 0.000 0.223 156 G HA3 -0.172 3.788 3.960 0.000 0.000 0.223 156 G C 0.137 175.046 174.900 0.015 0.000 1.094 156 G CA 0.919 46.029 45.100 0.017 0.000 0.736 156 G HN 0.338 nan 8.290 nan 0.000 0.588 157 V N 0.681 120.601 119.914 0.010 0.000 2.559 157 V HA 0.252 4.372 4.120 0.000 0.000 0.289 157 V C -0.408 175.687 176.094 0.002 0.000 1.036 157 V CA -0.923 61.381 62.300 0.007 0.000 0.887 157 V CB 1.498 33.328 31.823 0.011 0.000 1.022 157 V HN 0.113 nan 8.190 nan 0.000 0.442 158 T N 5.537 120.091 114.554 -0.000 0.000 2.897 158 T HA 0.638 4.988 4.350 0.000 0.000 0.294 158 T C 0.052 174.749 174.700 -0.005 0.000 1.004 158 T CA -0.077 62.021 62.100 -0.003 0.000 1.106 158 T CB 1.123 69.989 68.868 -0.003 0.000 0.949 158 T HN 0.409 nan 8.240 nan 0.000 0.520 159 I N 2.540 123.106 120.570 -0.007 0.000 2.353 159 I HA 0.256 4.426 4.170 0.000 0.000 0.293 159 I C 0.520 176.631 176.117 -0.009 0.000 0.992 159 I CA -0.450 60.845 61.300 -0.009 0.000 1.268 159 I CB 1.343 39.337 38.000 -0.010 0.000 1.387 159 I HN 0.823 nan 8.210 nan 0.000 0.478 160 D N 2.677 123.070 120.400 -0.010 0.000 2.482 160 D HA 0.033 4.673 4.640 0.000 0.000 0.251 160 D C -0.426 175.868 176.300 -0.010 0.000 1.073 160 D CA -0.208 53.786 54.000 -0.010 0.000 0.892 160 D CB 0.385 41.179 40.800 -0.010 0.000 1.202 160 D HN 0.358 nan 8.370 nan 0.000 0.496 161 E N 0.150 120.343 120.200 -0.012 0.000 2.379 161 E HA -0.145 4.205 4.350 0.000 0.000 0.206 161 E C -0.174 176.416 176.600 -0.017 0.000 1.297 161 E CA 0.372 56.765 56.400 -0.012 0.000 0.676 161 E CB -1.356 28.341 29.700 -0.006 0.000 1.164 161 E HN 0.601 nan 8.360 nan 0.000 0.402 162 K N -0.648 119.736 120.400 -0.026 0.000 3.055 162 K HA 0.158 4.478 4.320 0.000 0.000 0.190 162 K C 1.363 177.934 176.600 -0.047 0.000 1.786 162 K CA 0.122 56.389 56.287 -0.032 0.000 1.423 162 K CB 0.454 32.940 32.500 -0.024 0.000 2.075 162 K HN -0.030 nan 8.250 nan 0.000 0.629 163 K N -0.034 120.339 120.400 -0.045 0.000 2.585 163 K HA 0.368 4.688 4.320 0.000 0.000 0.210 163 K C -0.067 176.502 176.600 -0.051 0.000 1.504 163 K CA 0.093 56.346 56.287 -0.056 0.000 1.029 163 K CB 1.530 34.003 32.500 -0.046 0.000 1.332 163 K HN -0.069 nan 8.250 nan 0.000 0.569 164 I N 3.435 123.984 120.570 -0.036 0.000 2.405 164 I HA 0.187 4.357 4.170 0.000 0.000 0.280 164 I C -0.468 175.636 176.117 -0.021 0.000 1.027 164 I CA -0.790 60.494 61.300 -0.026 0.000 1.161 164 I CB 1.417 39.407 38.000 -0.018 0.000 1.300 164 I HN -0.155 nan 8.210 nan 0.000 0.463 165 V N 2.921 122.823 119.914 -0.020 0.000 3.119 165 V HA 0.784 4.904 4.120 0.000 0.000 0.311 165 V C -0.092 176.005 176.094 0.004 0.000 1.259 165 V CA -0.434 61.860 62.300 -0.010 0.000 1.067 165 V CB 1.909 33.725 31.823 -0.011 0.000 1.123 165 V HN 0.611 nan 8.190 nan 0.000 0.463 166 S N -0.524 115.183 115.700 0.012 0.000 2.776 166 S HA 0.526 4.996 4.470 0.000 0.000 0.306 166 S C 1.127 175.752 174.600 0.042 0.000 1.114 166 S CA 0.100 58.313 58.200 0.022 0.000 0.973 166 S CB 0.910 64.114 63.200 0.007 0.000 1.250 166 S HN 1.204 nan 8.310 nan 0.000 0.549 167 S N 1.559 117.285 115.700 0.045 0.000 2.435 167 S HA -0.224 4.246 4.470 0.000 0.000 0.250 167 S C 1.996 176.636 174.600 0.067 0.000 1.065 167 S CA 2.427 60.664 58.200 0.061 0.000 1.243 167 S CB -1.748 61.479 63.200 0.046 0.000 1.158 167 S HN 0.862 nan 8.310 nan 0.000 0.430 168 T N 1.801 116.382 114.554 0.045 0.000 2.597 168 T HA -0.165 4.185 4.350 0.000 0.000 0.267 168 T C 2.034 176.771 174.700 0.062 0.000 1.053 168 T CA 1.606 63.733 62.100 0.045 0.000 1.165 168 T CB -1.357 67.525 68.868 0.024 0.000 0.863 168 T HN 0.595 nan 8.240 nan 0.000 0.427 169 G N 1.438 110.268 108.800 0.049 0.000 2.491 169 G HA2 -0.146 3.814 3.960 0.000 0.000 0.218 169 G HA3 -0.146 3.814 3.960 0.000 0.000 0.218 169 G C 1.896 176.851 174.900 0.091 0.000 1.180 169 G CA 1.319 46.448 45.100 0.048 0.000 0.774 169 G HN 0.652 nan 8.290 nan 0.000 0.562 170 A N 0.609 123.500 122.820 0.118 0.000 1.927 170 A HA -0.032 4.288 4.320 0.000 0.000 0.220 170 A C 2.364 180.203 177.584 0.425 0.000 1.185 170 A CA 1.635 53.812 52.037 0.234 0.000 0.639 170 A CB -0.466 18.673 19.000 0.232 0.000 0.820 170 A HN 0.410 nan 8.150 nan 0.000 0.451 171 L N -1.767 119.609 121.223 0.255 0.000 2.610 171 L HA 0.106 4.446 4.340 0.000 0.000 0.232 171 L C 1.597 178.586 176.870 0.198 0.000 1.149 171 L CA 0.550 55.506 54.840 0.194 0.000 0.872 171 L CB -0.145 41.970 42.059 0.093 0.000 0.992 171 L HN 0.422 nan 8.230 nan 0.000 0.447 172 A N -0.183 122.768 122.820 0.219 0.000 2.585 172 A HA 0.430 4.750 4.320 0.000 0.000 0.281 172 A C 0.311 177.992 177.584 0.162 0.000 0.945 172 A CA -0.488 51.650 52.037 0.167 0.000 1.031 172 A CB 0.088 19.143 19.000 0.092 0.000 1.221 172 A HN 0.112 nan 8.150 nan 0.000 0.496 173 L N 0.376 121.739 121.223 0.234 0.000 2.476 173 L HA 0.245 4.585 4.340 0.000 0.000 0.264 173 L C 1.343 178.270 176.870 0.095 0.000 1.224 173 L CA 0.305 55.165 54.840 0.033 0.000 0.821 173 L CB 0.947 42.815 42.059 -0.317 0.000 1.101 173 L HN 0.428 nan 8.230 nan 0.000 0.488 174 S N -1.268 114.437 115.700 0.008 0.000 2.749 174 S HA 0.262 4.732 4.470 0.000 0.000 0.246 174 S C -0.099 174.503 174.600 0.004 0.000 1.023 174 S CA -0.528 57.693 58.200 0.035 0.000 1.012 174 S CB 0.151 63.362 63.200 0.019 0.000 0.942 174 S HN 0.708 nan 8.310 nan 0.000 0.531 175 E N 1.167 121.335 120.200 -0.054 0.000 2.415 175 E HA 0.276 4.627 4.350 0.000 0.000 0.302 175 E C -1.359 175.147 176.600 -0.158 0.000 0.907 175 E CA -0.554 55.805 56.400 -0.068 0.000 0.798 175 E CB 1.266 30.922 29.700 -0.073 0.000 1.315 175 E HN 0.357 nan 8.360 nan 0.000 0.396 176 I N 6.658 127.192 120.570 -0.060 0.000 2.680 176 I HA 0.048 4.218 4.170 0.000 0.000 0.286 176 I C -1.678 174.361 176.117 -0.130 0.000 1.144 176 I CA -0.953 60.308 61.300 -0.064 0.000 1.370 176 I CB -0.133 37.926 38.000 0.100 0.000 1.420 176 I HN 0.262 nan 8.210 nan 0.000 0.540 177 P HA 0.057 nan 4.420 nan 0.000 0.271 177 P C 0.016 177.259 177.300 -0.095 0.000 1.218 177 P CA -0.416 62.575 63.100 -0.181 0.000 0.780 177 P CB 1.248 32.793 31.700 -0.259 0.000 0.901 178 K N 1.312 121.673 120.400 -0.065 0.000 2.103 178 K HA 0.020 4.340 4.320 0.000 0.000 0.204 178 K C 0.825 177.408 176.600 -0.028 0.000 1.052 178 K CA 1.307 57.575 56.287 -0.031 0.000 0.945 178 K CB 0.048 32.533 32.500 -0.024 0.000 0.722 178 K HN 0.473 nan 8.250 nan 0.000 0.443 179 K N 0.526 120.899 120.400 -0.045 0.000 2.471 179 K HA 0.290 4.610 4.320 0.000 0.000 0.252 179 K C -1.567 174.996 176.600 -0.062 0.000 0.938 179 K CA -0.598 55.664 56.287 -0.042 0.000 0.796 179 K CB 1.392 33.872 32.500 -0.034 0.000 1.161 179 K HN -0.152 nan 8.250 nan 0.000 0.425 180 L N 3.371 124.559 121.223 -0.058 0.000 2.370 180 L HA 0.631 4.971 4.340 0.000 0.000 0.266 180 L C -1.692 175.148 176.870 -0.051 0.000 1.002 180 L CA -0.672 54.125 54.840 -0.071 0.000 0.818 180 L CB 2.228 44.235 42.059 -0.086 0.000 1.325 180 L HN 0.344 nan 8.230 nan 0.000 0.418 181 V N 4.297 124.184 119.914 -0.046 0.000 2.588 181 V HA 0.582 4.702 4.120 0.000 0.000 0.304 181 V C -0.859 175.226 176.094 -0.015 0.000 1.042 181 V CA -0.694 61.586 62.300 -0.032 0.000 0.877 181 V CB 2.034 33.842 31.823 -0.024 0.000 0.996 181 V HN 0.526 nan 8.190 nan 0.000 0.425 182 V N 5.864 125.775 119.914 -0.005 0.000 2.357 182 V HA 0.410 4.530 4.120 0.000 0.000 0.284 182 V C 0.817 176.934 176.094 0.038 0.000 1.018 182 V CA -0.092 62.223 62.300 0.024 0.000 0.841 182 V CB 1.361 33.207 31.823 0.038 0.000 0.991 182 V HN 0.786 nan 8.190 nan 0.000 0.437 183 I N 2.922 123.519 120.570 0.045 0.000 2.141 183 I HA 0.061 4.231 4.170 0.000 0.000 0.236 183 I C 1.895 178.061 176.117 0.082 0.000 1.071 183 I CA 1.364 62.699 61.300 0.059 0.000 1.345 183 I CB -0.085 37.946 38.000 0.053 0.000 1.066 183 I HN 0.802 nan 8.210 nan 0.000 0.406 184 G N -0.047 108.800 108.800 0.079 0.000 2.559 184 G HA2 0.302 4.262 3.960 0.000 0.000 0.235 184 G HA3 0.302 4.262 3.960 0.000 0.000 0.235 184 G C -0.094 174.878 174.900 0.121 0.000 1.266 184 G CA 0.260 45.417 45.100 0.095 0.000 0.847 184 G HN 0.504 nan 8.290 nan 0.000 0.583 185 A N 1.613 124.518 122.820 0.142 0.000 2.956 185 A HA 0.715 5.035 4.320 0.000 0.000 0.294 185 A C 0.817 178.518 177.584 0.196 0.000 0.993 185 A CA 0.354 52.497 52.037 0.178 0.000 1.032 185 A CB 0.046 19.165 19.000 0.197 0.000 1.129 185 A HN 1.180 nan 8.150 nan 0.000 0.505 186 G N -1.209 107.710 108.800 0.199 0.000 3.122 186 G HA2 0.451 4.411 3.960 0.000 0.000 0.180 186 G HA3 0.451 4.411 3.960 0.000 0.000 0.180 186 G C 0.538 175.636 174.900 0.331 0.000 1.279 186 G CA -0.281 44.975 45.100 0.260 0.000 0.987 186 G HN 0.061 nan 8.290 nan 0.000 0.589 187 Y N 0.117 120.476 120.300 0.098 0.000 2.009 187 Y HA -0.125 4.424 4.550 -0.000 0.000 0.260 187 Y C 2.978 178.943 175.900 0.109 0.000 1.118 187 Y CA 1.525 59.683 58.100 0.096 0.000 1.087 187 Y CB -0.993 37.504 38.460 0.062 0.000 0.970 187 Y HN 0.223 nan 8.280 nan 0.000 0.481 188 I N -0.171 120.566 120.570 0.279 0.000 2.229 188 I HA -0.375 3.795 4.170 0.000 0.000 0.250 188 I C 2.541 178.757 176.117 0.164 0.000 1.096 188 I CA 1.566 62.978 61.300 0.187 0.000 1.358 188 I CB -1.052 37.028 38.000 0.134 0.000 1.047 188 I HN 0.377 nan 8.210 nan 0.000 0.422 189 G N 1.246 110.146 108.800 0.166 0.000 2.552 189 G HA2 -0.224 3.736 3.960 0.000 0.000 0.216 189 G HA3 -0.224 3.736 3.960 0.000 0.000 0.216 189 G C 1.554 176.541 174.900 0.144 0.000 1.240 189 G CA 0.734 45.921 45.100 0.145 0.000 0.796 189 G HN 0.328 nan 8.290 nan 0.000 0.568 190 L N 0.509 121.835 121.223 0.171 0.000 2.197 190 L HA -0.149 4.191 4.340 0.000 0.000 0.215 190 L C 2.840 179.787 176.870 0.128 0.000 1.095 190 L CA 1.271 56.204 54.840 0.156 0.000 0.764 190 L CB -0.518 41.673 42.059 0.221 0.000 0.897 190 L HN 0.349 nan 8.230 nan 0.000 0.436 191 E N 0.026 120.310 120.200 0.140 0.000 2.001 191 E HA -0.207 4.143 4.350 0.000 0.000 0.195 191 E C 2.314 178.966 176.600 0.086 0.000 1.002 191 E CA 1.394 57.863 56.400 0.116 0.000 0.819 191 E CB -0.144 29.639 29.700 0.138 0.000 0.769 191 E HN 0.402 nan 8.360 nan 0.000 0.454 192 M N 0.239 119.906 119.600 0.112 0.000 2.108 192 M HA -0.089 4.391 4.480 0.000 0.000 0.261 192 M C 2.512 178.924 176.300 0.187 0.000 1.066 192 M CA 1.602 56.993 55.300 0.152 0.000 1.107 192 M CB -1.869 30.875 32.600 0.240 0.000 1.356 192 M HN 0.203 nan 8.290 nan 0.000 0.406 193 G N -0.310 108.574 108.800 0.141 0.000 2.475 193 G HA2 -0.224 3.736 3.960 0.000 0.000 0.220 193 G HA3 -0.224 3.736 3.960 0.000 0.000 0.220 193 G C 1.893 176.837 174.900 0.073 0.000 1.125 193 G CA 1.489 46.648 45.100 0.097 0.000 0.755 193 G HN 0.493 nan 8.290 nan 0.000 0.565 194 S N -0.888 114.842 115.700 0.050 0.000 2.348 194 S HA -0.011 4.459 4.470 0.000 0.000 0.219 194 S C 2.535 177.135 174.600 -0.000 0.000 1.033 194 S CA 0.783 58.991 58.200 0.012 0.000 0.974 194 S CB -0.308 62.896 63.200 0.006 0.000 0.868 194 S HN 0.158 nan 8.310 nan 0.000 0.459 195 V N 0.762 120.648 119.914 -0.047 0.000 2.223 195 V HA -0.314 3.806 4.120 0.000 0.000 0.253 195 V C 1.931 177.904 176.094 -0.201 0.000 1.061 195 V CA 2.402 64.582 62.300 -0.201 0.000 1.035 195 V CB -0.915 30.643 31.823 -0.441 0.000 0.653 195 V HN 0.662 nan 8.190 nan 0.000 0.454 196 W N 0.022 121.335 121.300 0.022 0.000 2.358 196 W HA 0.003 4.663 4.660 -0.000 0.000 0.303 196 W C 2.537 179.070 176.519 0.025 0.000 1.208 196 W CA 0.934 58.289 57.345 0.017 0.000 1.274 196 W CB -0.986 28.477 29.460 0.004 0.000 1.138 196 W HN 0.349 nan 8.180 nan 0.000 0.515 197 G N 0.414 109.350 108.800 0.227 0.000 2.448 197 G HA2 -0.218 3.742 3.960 0.000 0.000 0.219 197 G HA3 -0.218 3.742 3.960 0.000 0.000 0.219 197 G C 1.490 176.469 174.900 0.131 0.000 1.127 197 G CA 0.718 45.902 45.100 0.140 0.000 0.766 197 G HN 0.211 nan 8.290 nan 0.000 0.552 198 R N -0.450 120.120 120.500 0.117 0.000 2.062 198 R HA 0.078 4.418 4.340 0.000 0.000 0.229 198 R C 2.398 178.890 176.300 0.320 0.000 1.128 198 R CA 0.653 56.851 56.100 0.163 0.000 0.960 198 R CB -0.366 29.998 30.300 0.108 0.000 0.855 198 R HN 0.187 nan 8.270 nan 0.000 0.432 199 I N -0.490 120.232 120.570 0.254 0.000 2.194 199 I HA -0.221 3.949 4.170 0.000 0.000 0.246 199 I C 1.736 177.983 176.117 0.218 0.000 1.093 199 I CA 2.321 63.741 61.300 0.198 0.000 1.355 199 I CB -0.781 37.290 38.000 0.119 0.000 1.046 199 I HN 0.561 nan 8.210 nan 0.000 0.413 200 G N -1.894 107.038 108.800 0.220 0.000 3.827 200 G HA2 -0.095 3.865 3.960 0.000 0.000 0.218 200 G HA3 -0.095 3.865 3.960 0.000 0.000 0.218 200 G C 0.486 175.462 174.900 0.127 0.000 0.892 200 G CA 0.157 45.361 45.100 0.173 0.000 0.857 200 G HN 0.288 nan 8.290 nan 0.000 0.508 201 S N 0.352 116.135 115.700 0.138 0.000 2.587 201 S HA 0.397 4.867 4.470 0.000 0.000 0.260 201 S C -0.038 174.598 174.600 0.060 0.000 1.353 201 S CA 0.206 58.455 58.200 0.081 0.000 0.995 201 S CB 1.477 64.729 63.200 0.087 0.000 0.912 201 S HN 0.407 nan 8.310 nan 0.000 0.568 202 E N 1.032 121.244 120.200 0.021 0.000 2.155 202 E HA 0.479 4.829 4.350 0.000 0.000 0.264 202 E C -0.905 175.684 176.600 -0.019 0.000 0.886 202 E CA -0.635 55.766 56.400 0.002 0.000 0.752 202 E CB 0.901 30.599 29.700 -0.004 0.000 1.133 202 E HN 0.458 nan 8.360 nan 0.000 0.414 203 V N 1.251 121.144 119.914 -0.035 0.000 2.919 203 V HA 0.863 4.983 4.120 0.000 0.000 0.316 203 V C -0.422 175.600 176.094 -0.120 0.000 1.077 203 V CA -0.415 61.848 62.300 -0.063 0.000 0.977 203 V CB 1.773 33.566 31.823 -0.050 0.000 1.039 203 V HN 0.720 nan 8.190 nan 0.000 0.441 204 T N -0.087 114.387 114.554 -0.133 0.000 3.105 204 T HA 0.685 5.035 4.350 0.000 0.000 0.321 204 T C -0.831 173.780 174.700 -0.149 0.000 1.135 204 T CA -0.557 61.437 62.100 -0.177 0.000 1.053 204 T CB 1.036 69.847 68.868 -0.095 0.000 1.133 204 T HN 1.347 nan 8.240 nan 0.000 0.463 205 V N 1.580 121.368 119.914 -0.210 0.000 2.532 205 V HA 0.762 4.882 4.120 0.000 0.000 0.295 205 V C -0.066 176.055 176.094 0.046 0.000 1.041 205 V CA -0.948 61.316 62.300 -0.061 0.000 0.926 205 V CB 1.561 33.371 31.823 -0.022 0.000 0.992 205 V HN 0.846 nan 8.190 nan 0.000 0.457 206 V N 2.998 122.953 119.914 0.069 0.000 2.284 206 V HA 0.445 4.565 4.120 0.000 0.000 0.274 206 V C -0.189 175.974 176.094 0.115 0.000 1.023 206 V CA -0.261 62.090 62.300 0.084 0.000 0.808 206 V CB 1.024 32.882 31.823 0.059 0.000 1.035 206 V HN 1.011 nan 8.190 nan 0.000 0.445 207 E N 2.211 122.491 120.200 0.134 0.000 2.214 207 E HA 0.409 4.759 4.350 0.000 0.000 0.274 207 E C 0.150 176.841 176.600 0.153 0.000 0.977 207 E CA -0.611 55.882 56.400 0.154 0.000 0.827 207 E CB 1.489 31.281 29.700 0.154 0.000 1.130 207 E HN 0.359 nan 8.360 nan 0.000 0.394 208 F N 2.918 122.896 119.950 0.047 0.000 2.270 208 F HA 0.375 4.902 4.527 0.000 0.000 0.295 208 F C 0.774 176.593 175.800 0.033 0.000 1.087 208 F CA 0.781 58.802 58.000 0.036 0.000 1.365 208 F CB -0.109 38.909 39.000 0.031 0.000 1.056 208 F HN 0.520 nan 8.300 nan 0.000 0.506 209 A N 0.085 123.073 122.820 0.280 0.000 2.366 209 A HA 0.246 4.566 4.320 0.000 0.000 0.250 209 A C 1.636 179.252 177.584 0.053 0.000 1.099 209 A CA 0.366 52.512 52.037 0.183 0.000 0.794 209 A CB -0.283 18.819 19.000 0.169 0.000 1.056 209 A HN 0.494 nan 8.150 nan 0.000 0.499 210 S N -0.398 115.326 115.700 0.040 0.000 2.368 210 S HA -0.026 4.444 4.470 0.000 0.000 0.225 210 S C 0.593 175.192 174.600 -0.001 0.000 1.030 210 S CA 1.266 59.468 58.200 0.004 0.000 0.999 210 S CB -0.273 62.934 63.200 0.011 0.000 0.844 210 S HN 0.718 nan 8.310 nan 0.000 0.459 211 E N 0.564 120.774 120.200 0.016 0.000 2.423 211 E HA 0.530 4.880 4.350 0.000 0.000 0.269 211 E C -0.475 176.137 176.600 0.020 0.000 0.948 211 E CA -0.981 55.416 56.400 -0.005 0.000 0.802 211 E CB 1.815 31.514 29.700 -0.003 0.000 1.339 211 E HN 0.467 nan 8.360 nan 0.000 0.445 212 I N -1.836 118.727 120.570 -0.011 0.000 2.365 212 I HA 0.371 4.542 4.170 0.000 0.000 0.291 212 I C 0.042 176.226 176.117 0.111 0.000 1.004 212 I CA -1.025 60.304 61.300 0.048 0.000 1.311 212 I CB 0.782 38.770 38.000 -0.019 0.000 1.401 212 I HN 0.149 nan 8.210 nan 0.000 0.491 213 V N 5.400 125.410 119.914 0.160 0.000 5.198 213 V HA -0.153 3.967 4.120 0.000 0.000 0.348 213 V C -1.204 174.974 176.094 0.140 0.000 0.661 213 V CA 0.319 62.735 62.300 0.193 0.000 1.358 213 V CB -1.554 30.397 31.823 0.214 0.000 1.628 213 V HN 0.916 nan 8.190 nan 0.000 0.466 214 P HA -0.157 nan 4.420 nan 0.000 0.216 214 P C 1.651 179.002 177.300 0.085 0.000 1.153 214 P CA 2.137 65.290 63.100 0.088 0.000 0.844 214 P CB 0.009 31.756 31.700 0.077 0.000 0.787 215 T N -3.916 110.697 114.554 0.097 0.000 3.098 215 T HA -0.027 4.323 4.350 0.000 0.000 0.266 215 T C 1.020 175.783 174.700 0.106 0.000 1.145 215 T CA 0.017 62.170 62.100 0.088 0.000 1.092 215 T CB -0.902 68.012 68.868 0.077 0.000 0.908 215 T HN 0.002 nan 8.240 nan 0.000 0.526 216 M N 2.687 122.356 119.600 0.115 0.000 2.233 216 M HA 0.134 4.614 4.480 0.000 0.000 0.350 216 M C 0.097 176.453 176.300 0.094 0.000 1.176 216 M CA -0.381 54.981 55.300 0.104 0.000 1.150 216 M CB 0.614 33.260 32.600 0.077 0.000 1.530 216 M HN 0.159 nan 8.290 nan 0.000 0.459 217 D N 3.442 123.922 120.400 0.134 0.000 2.531 217 D HA -0.012 4.628 4.640 0.000 0.000 0.239 217 D C 0.640 176.941 176.300 0.001 0.000 1.144 217 D CA 0.524 54.539 54.000 0.025 0.000 0.869 217 D CB 1.112 41.828 40.800 -0.140 0.000 1.160 217 D HN 0.795 nan 8.370 nan 0.000 0.484 218 A N 5.023 127.833 122.820 -0.017 0.000 1.859 218 A HA -0.267 4.053 4.320 0.000 0.000 0.218 218 A C 2.016 179.596 177.584 -0.006 0.000 1.209 218 A CA 2.060 54.094 52.037 -0.006 0.000 0.639 218 A CB -0.694 18.299 19.000 -0.012 0.000 0.835 218 A HN 0.866 nan 8.150 nan 0.000 0.450 219 E N -0.735 119.449 120.200 -0.026 0.000 2.065 219 E HA -0.228 4.122 4.350 0.000 0.000 0.201 219 E C 1.952 178.555 176.600 0.004 0.000 1.016 219 E CA 1.763 58.152 56.400 -0.017 0.000 0.818 219 E CB -0.197 29.482 29.700 -0.035 0.000 0.749 219 E HN 0.551 nan 8.360 nan 0.000 0.453 220 I N 0.643 121.215 120.570 0.004 0.000 2.163 220 I HA -0.247 3.923 4.170 0.000 0.000 0.240 220 I C 2.649 178.818 176.117 0.087 0.000 1.081 220 I CA 1.361 62.685 61.300 0.040 0.000 1.353 220 I CB -1.447 36.571 38.000 0.029 0.000 1.054 220 I HN 0.211 nan 8.210 nan 0.000 0.407 221 R N 1.518 122.065 120.500 0.079 0.000 2.134 221 R HA -0.245 4.095 4.340 0.000 0.000 0.248 221 R C 2.304 178.664 176.300 0.099 0.000 1.143 221 R CA 2.004 58.182 56.100 0.129 0.000 0.957 221 R CB -0.103 30.245 30.300 0.080 0.000 0.867 221 R HN 0.320 nan 8.270 nan 0.000 0.441 222 K N 0.148 120.572 120.400 0.041 0.000 1.988 222 K HA -0.270 4.050 4.320 0.000 0.000 0.221 222 K C 2.334 178.943 176.600 0.016 0.000 1.053 222 K CA 2.508 58.799 56.287 0.007 0.000 0.959 222 K CB -0.318 32.182 32.500 0.000 0.000 0.728 222 K HN 0.391 nan 8.250 nan 0.000 0.447 223 Q N -0.366 119.462 119.800 0.047 0.000 2.135 223 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 223 Q C 2.051 178.107 176.000 0.094 0.000 0.981 223 Q CA 1.398 57.236 55.803 0.057 0.000 0.856 223 Q CB -0.220 28.558 28.738 0.066 0.000 0.902 223 Q HN 0.271 nan 8.270 nan 0.000 0.425 224 F N 1.740 121.674 119.950 -0.026 0.000 2.095 224 F HA -0.268 4.259 4.527 -0.000 0.000 0.298 224 F C 2.335 178.117 175.800 -0.029 0.000 1.104 224 F CA 1.983 59.967 58.000 -0.028 0.000 1.232 224 F CB -0.501 38.474 39.000 -0.040 0.000 0.987 224 F HN 0.050 nan 8.300 nan 0.000 0.475 225 Q N 0.064 119.708 119.800 -0.261 0.000 2.050 225 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 225 Q C 2.547 178.402 176.000 -0.242 0.000 0.980 225 Q CA 1.924 57.478 55.803 -0.414 0.000 0.840 225 Q CB -0.297 28.199 28.738 -0.404 0.000 0.898 225 Q HN 0.417 nan 8.270 nan 0.000 0.424 226 R N -0.243 120.178 120.500 -0.132 0.000 2.096 226 R HA -0.184 4.156 4.340 0.000 0.000 0.240 226 R C 2.514 178.787 176.300 -0.044 0.000 1.139 226 R CA 1.879 57.942 56.100 -0.062 0.000 0.952 226 R CB -0.481 29.802 30.300 -0.029 0.000 0.854 226 R HN 0.178 nan 8.270 nan 0.000 0.436 227 S N 0.140 115.809 115.700 -0.052 0.000 2.349 227 S HA -0.115 4.355 4.470 0.000 0.000 0.216 227 S C 1.924 176.483 174.600 -0.068 0.000 1.033 227 S CA 1.448 59.627 58.200 -0.034 0.000 1.021 227 S CB -0.415 62.792 63.200 0.011 0.000 0.968 227 S HN 0.389 nan 8.310 nan 0.000 0.426 228 L N 1.033 122.152 121.223 -0.172 0.000 2.230 228 L HA -0.244 4.096 4.340 0.000 0.000 0.217 228 L C 2.658 179.537 176.870 0.015 0.000 1.090 228 L CA 1.793 56.557 54.840 -0.127 0.000 0.771 228 L CB -0.556 41.384 42.059 -0.198 0.000 0.892 228 L HN 0.527 nan 8.230 nan 0.000 0.438 229 E N -0.081 120.159 120.200 0.068 0.000 2.008 229 E HA -0.186 4.164 4.350 0.000 0.000 0.191 229 E C 2.094 178.718 176.600 0.040 0.000 0.986 229 E CA 0.745 57.220 56.400 0.126 0.000 0.807 229 E CB 0.058 29.826 29.700 0.112 0.000 0.766 229 E HN 0.321 nan 8.360 nan 0.000 0.450 230 K N 0.444 120.855 120.400 0.018 0.000 2.362 230 K HA -0.216 4.104 4.320 0.000 0.000 0.202 230 K C 1.920 178.519 176.600 -0.002 0.000 1.045 230 K CA 1.032 57.326 56.287 0.011 0.000 0.936 230 K CB -0.028 32.478 32.500 0.010 0.000 0.747 230 K HN 0.141 nan 8.250 nan 0.000 0.467 231 Q N -1.326 118.461 119.800 -0.021 0.000 2.432 231 Q HA 0.016 4.356 4.340 0.000 0.000 0.205 231 Q C 0.939 176.916 176.000 -0.038 0.000 0.945 231 Q CA 0.718 56.492 55.803 -0.048 0.000 0.924 231 Q CB 0.835 29.520 28.738 -0.089 0.000 1.016 231 Q HN 0.490 nan 8.270 nan 0.000 0.503 232 G N -0.122 108.661 108.800 -0.027 0.000 2.205 232 G HA2 -0.216 3.744 3.960 0.000 0.000 0.180 232 G HA3 -0.216 3.744 3.960 0.000 0.000 0.180 232 G C -0.132 174.726 174.900 -0.070 0.000 1.004 232 G CA -0.369 44.714 45.100 -0.028 0.000 0.670 232 G HN 0.209 nan 8.290 nan 0.000 0.496 233 M N 1.340 120.875 119.600 -0.109 0.000 2.216 233 M HA 0.589 5.069 4.480 0.000 0.000 0.356 233 M C -0.088 176.023 176.300 -0.314 0.000 1.205 233 M CA 0.044 55.178 55.300 -0.277 0.000 1.122 233 M CB 0.647 33.022 32.600 -0.374 0.000 1.571 233 M HN 0.070 nan 8.290 nan 0.000 0.464 234 K N 4.228 124.382 120.400 -0.410 0.000 2.345 234 K HA 0.543 4.863 4.320 0.000 0.000 0.255 234 K C -1.679 174.723 176.600 -0.330 0.000 0.934 234 K CA -0.460 55.704 56.287 -0.205 0.000 0.801 234 K CB 1.733 34.180 32.500 -0.088 0.000 1.137 234 K HN 0.403 nan 8.250 nan 0.000 0.424 235 F N 1.307 121.245 119.950 -0.020 0.000 2.522 235 F HA 0.435 4.962 4.527 0.000 0.000 0.324 235 F C 0.308 176.101 175.800 -0.011 0.000 1.077 235 F CA -0.982 57.010 58.000 -0.014 0.000 0.944 235 F CB 1.520 40.508 39.000 -0.021 0.000 1.175 235 F HN 0.055 nan 8.300 nan 0.000 0.468 236 K N 3.851 124.360 120.400 0.183 0.000 2.527 236 K HA 0.352 4.672 4.320 0.000 0.000 0.240 236 K C -0.290 176.367 176.600 0.096 0.000 0.989 236 K CA -0.222 56.123 56.287 0.096 0.000 0.985 236 K CB 1.531 34.063 32.500 0.054 0.000 1.221 236 K HN 0.545 nan 8.250 nan 0.000 0.458 237 L N 1.391 122.656 121.223 0.071 0.000 2.307 237 L HA 0.071 4.411 4.340 0.000 0.000 0.211 237 L C 1.981 178.842 176.870 -0.015 0.000 1.099 237 L CA 1.172 56.036 54.840 0.041 0.000 0.816 237 L CB -0.167 41.898 42.059 0.009 0.000 0.952 237 L HN 0.352 nan 8.230 nan 0.000 0.455 238 K N -0.413 119.954 120.400 -0.055 0.000 2.244 238 K HA 0.090 4.410 4.320 0.000 0.000 0.200 238 K C 0.643 177.121 176.600 -0.203 0.000 1.052 238 K CA 0.562 56.763 56.287 -0.143 0.000 0.980 238 K CB 0.142 32.560 32.500 -0.137 0.000 0.838 238 K HN 0.413 nan 8.250 nan 0.000 0.481 239 T N 1.200 115.692 114.554 -0.104 0.000 2.770 239 T HA -0.200 4.150 4.350 0.000 0.000 0.287 239 T C -0.071 174.599 174.700 -0.050 0.000 1.025 239 T CA 0.437 62.495 62.100 -0.070 0.000 1.143 239 T CB 0.335 69.198 68.868 -0.009 0.000 1.077 239 T HN 0.115 nan 8.240 nan 0.000 0.476 240 K N 1.413 121.812 120.400 -0.002 0.000 2.443 240 K HA 0.544 4.864 4.320 0.000 0.000 0.252 240 K C -1.195 175.458 176.600 0.089 0.000 0.933 240 K CA -1.037 55.312 56.287 0.104 0.000 0.792 240 K CB 2.271 34.844 32.500 0.121 0.000 1.185 240 K HN 0.565 nan 8.250 nan 0.000 0.425 241 V N 6.024 126.000 119.914 0.103 0.000 2.408 241 V HA 0.131 4.251 4.120 0.000 0.000 0.267 241 V C 0.400 176.530 176.094 0.060 0.000 1.047 241 V CA 0.057 62.397 62.300 0.065 0.000 0.937 241 V CB 1.118 32.974 31.823 0.056 0.000 0.999 241 V HN 0.666 nan 8.190 nan 0.000 0.472 242 V N 3.495 123.436 119.914 0.044 0.000 3.346 242 V HA 0.662 4.782 4.120 0.000 0.000 0.309 242 V C 0.548 176.657 176.094 0.025 0.000 1.457 242 V CA 0.402 62.725 62.300 0.037 0.000 1.069 242 V CB 0.307 32.152 31.823 0.036 0.000 0.944 242 V HN 0.828 nan 8.190 nan 0.000 0.449 243 G N 0.034 108.847 108.800 0.021 0.000 2.618 243 G HA2 0.599 4.559 3.960 0.000 0.000 0.280 243 G HA3 0.599 4.559 3.960 0.000 0.000 0.280 243 G C -1.509 173.397 174.900 0.010 0.000 1.458 243 G CA -0.356 44.752 45.100 0.014 0.000 1.224 243 G HN 0.101 nan 8.290 nan 0.000 0.576 244 V N 1.753 121.672 119.914 0.008 0.000 2.628 244 V HA 0.806 4.926 4.120 0.000 0.000 0.306 244 V C -0.895 175.199 176.094 0.000 0.000 1.045 244 V CA -0.466 61.836 62.300 0.003 0.000 0.905 244 V CB 2.290 34.115 31.823 0.003 0.000 0.997 244 V HN 0.880 nan 8.190 nan 0.000 0.436 245 D N 1.288 121.686 120.400 -0.003 0.000 2.871 245 D HA 0.407 5.047 4.640 0.000 0.000 0.209 245 D C 0.025 176.320 176.300 -0.008 0.000 1.292 245 D CA 0.021 54.018 54.000 -0.005 0.000 0.869 245 D CB 1.987 42.785 40.800 -0.004 0.000 1.663 245 D HN 0.580 nan 8.370 nan 0.000 0.557 246 T N -0.462 114.087 114.554 -0.009 0.000 3.170 246 T HA 0.207 4.557 4.350 0.000 0.000 0.288 246 T C 1.357 176.050 174.700 -0.011 0.000 0.992 246 T CA -0.142 61.951 62.100 -0.012 0.000 0.909 246 T CB 0.308 69.169 68.868 -0.013 0.000 1.133 246 T HN 0.139 nan 8.240 nan 0.000 0.530 247 S N 1.332 117.027 115.700 -0.009 0.000 2.353 247 S HA 0.117 4.587 4.470 0.000 0.000 0.222 247 S C 1.656 176.250 174.600 -0.009 0.000 1.035 247 S CA 1.528 59.724 58.200 -0.008 0.000 1.025 247 S CB -0.582 62.614 63.200 -0.006 0.000 0.902 247 S HN 0.846 nan 8.310 nan 0.000 0.440 248 G N 0.543 109.337 108.800 -0.010 0.000 2.695 248 G HA2 0.338 4.298 3.960 0.000 0.000 0.213 248 G HA3 0.338 4.298 3.960 0.000 0.000 0.213 248 G C -1.274 173.618 174.900 -0.014 0.000 1.406 248 G CA -0.663 44.430 45.100 -0.011 0.000 1.049 248 G HN 0.253 nan 8.290 nan 0.000 0.573 249 D N 0.669 121.060 120.400 -0.015 0.000 2.489 249 D HA 0.438 5.078 4.640 0.000 0.000 0.237 249 D C 0.949 177.235 176.300 -0.023 0.000 1.212 249 D CA 1.386 55.375 54.000 -0.019 0.000 1.058 249 D CB 0.091 40.880 40.800 -0.018 0.000 1.098 249 D HN 0.867 nan 8.370 nan 0.000 0.509 250 G N 0.135 108.919 108.800 -0.026 0.000 2.501 250 G HA2 -0.104 3.856 3.960 0.000 0.000 0.213 250 G HA3 -0.104 3.856 3.960 0.000 0.000 0.213 250 G C -0.963 173.920 174.900 -0.027 0.000 1.158 250 G CA -0.429 44.652 45.100 -0.032 0.000 1.079 250 G HN 0.511 nan 8.290 nan 0.000 0.586 251 V N 0.476 120.373 119.914 -0.027 0.000 2.709 251 V HA 0.694 4.814 4.120 0.000 0.000 0.308 251 V C -0.219 175.865 176.094 -0.017 0.000 1.062 251 V CA -0.793 61.494 62.300 -0.021 0.000 0.901 251 V CB 1.863 33.671 31.823 -0.024 0.000 1.003 251 V HN 0.728 nan 8.190 nan 0.000 0.425 252 K N 4.332 124.725 120.400 -0.011 0.000 2.389 252 K HA 0.637 4.957 4.320 0.000 0.000 0.261 252 K C -1.157 175.441 176.600 -0.004 0.000 1.014 252 K CA -0.353 55.930 56.287 -0.008 0.000 0.920 252 K CB 1.320 33.817 32.500 -0.006 0.000 1.149 252 K HN 0.539 nan 8.250 nan 0.000 0.444 253 L N 1.963 123.185 121.223 -0.003 0.000 2.325 253 L HA 0.386 4.726 4.340 0.000 0.000 0.279 253 L C 0.089 176.962 176.870 0.005 0.000 1.054 253 L CA -0.496 54.345 54.840 0.003 0.000 0.804 253 L CB 1.893 43.955 42.059 0.004 0.000 1.200 253 L HN 0.506 nan 8.230 nan 0.000 0.436 254 T N 2.475 117.034 114.554 0.010 0.000 2.864 254 T HA 0.445 4.795 4.350 0.000 0.000 0.310 254 T C -0.318 174.392 174.700 0.017 0.000 1.040 254 T CA -0.298 61.809 62.100 0.011 0.000 0.977 254 T CB 1.047 69.921 68.868 0.010 0.000 0.976 254 T HN 0.183 nan 8.240 nan 0.000 0.459 255 V N 3.663 123.586 119.914 0.015 0.000 2.630 255 V HA 0.642 4.762 4.120 0.000 0.000 0.305 255 V C 0.137 176.238 176.094 0.011 0.000 1.046 255 V CA -0.820 61.490 62.300 0.018 0.000 0.934 255 V CB 1.980 33.812 31.823 0.015 0.000 1.003 255 V HN 0.769 nan 8.190 nan 0.000 0.451 256 E N 3.110 123.316 120.200 0.010 0.000 2.383 256 E HA 0.496 4.846 4.350 0.000 0.000 0.275 256 E C -2.782 173.806 176.600 -0.020 0.000 0.918 256 E CA -2.119 54.281 56.400 -0.000 0.000 0.764 256 E CB 3.106 32.811 29.700 0.008 0.000 1.252 256 E HN 0.421 nan 8.360 nan 0.000 0.449 257 P HA -0.074 nan 4.420 nan 0.000 0.273 257 P C 0.448 177.676 177.300 -0.120 0.000 1.258 257 P CA 0.288 63.341 63.100 -0.079 0.000 0.802 257 P CB 0.512 32.172 31.700 -0.066 0.000 1.040 258 S N -0.558 114.995 115.700 -0.245 0.000 2.387 258 S HA -0.106 4.364 4.470 0.000 0.000 0.226 258 S C 1.790 176.296 174.600 -0.157 0.000 1.026 258 S CA 1.177 59.133 58.200 -0.407 0.000 0.972 258 S CB -1.311 61.361 63.200 -0.880 0.000 0.814 258 S HN 0.407 nan 8.310 nan 0.000 0.477 259 A N 1.047 123.800 122.820 -0.111 0.000 1.984 259 A HA 0.600 4.920 4.320 0.000 0.000 0.214 259 A C 1.258 178.835 177.584 -0.013 0.000 1.173 259 A CA 0.620 52.635 52.037 -0.036 0.000 0.673 259 A CB -0.586 18.392 19.000 -0.036 0.000 0.830 259 A HN 1.559 nan 8.150 nan 0.000 0.453 260 G N -3.264 105.522 108.800 -0.024 0.000 2.312 260 G HA2 0.563 4.523 3.960 0.000 0.000 0.322 260 G HA3 0.563 4.523 3.960 0.000 0.000 0.322 260 G C -0.326 174.565 174.900 -0.015 0.000 1.645 260 G CA -0.242 44.853 45.100 -0.009 0.000 0.919 260 G HN 1.481 nan 8.290 nan 0.000 0.699 261 G N -0.163 108.631 108.800 -0.010 0.000 2.510 261 G HA2 0.660 4.620 3.960 0.000 0.000 0.277 261 G HA3 0.660 4.620 3.960 0.000 0.000 0.277 261 G C -1.206 173.691 174.900 -0.005 0.000 1.223 261 G CA -0.355 44.739 45.100 -0.010 0.000 0.887 261 G HN 0.840 nan 8.290 nan 0.000 0.485 262 E N 1.767 121.964 120.200 -0.006 0.000 2.089 262 E HA 0.226 4.576 4.350 0.000 0.000 0.284 262 E C -0.306 176.293 176.600 -0.002 0.000 1.023 262 E CA -0.368 56.031 56.400 -0.003 0.000 0.819 262 E CB 0.974 30.673 29.700 -0.003 0.000 1.076 262 E HN 0.556 nan 8.360 nan 0.000 0.396 263 Q N 2.642 122.442 119.800 0.001 0.000 2.281 263 Q HA 0.138 4.478 4.340 0.000 0.000 0.267 263 Q C -0.131 175.871 176.000 0.002 0.000 1.053 263 Q CA 0.059 55.863 55.803 0.003 0.000 0.905 263 Q CB 0.043 28.785 28.738 0.006 0.000 1.195 263 Q HN 0.435 nan 8.270 nan 0.000 0.398 264 T N 0.635 115.191 114.554 0.002 0.000 2.864 264 T HA 0.704 5.054 4.350 0.000 0.000 0.276 264 T C 0.230 174.932 174.700 0.003 0.000 1.006 264 T CA -0.864 61.237 62.100 0.002 0.000 0.970 264 T CB 0.847 69.716 68.868 0.001 0.000 1.420 264 T HN 0.503 nan 8.240 nan 0.000 0.601 265 I N 0.157 120.728 120.570 0.001 0.000 2.730 265 I HA 0.535 4.705 4.170 0.000 0.000 0.298 265 I C -0.890 175.227 176.117 -0.001 0.000 1.089 265 I CA -1.260 60.041 61.300 0.001 0.000 1.041 265 I CB 1.648 39.648 38.000 -0.001 0.000 1.235 265 I HN 0.673 nan 8.210 nan 0.000 0.423 266 I N 3.993 124.561 120.570 -0.002 0.000 2.476 266 I HA 0.248 4.418 4.170 0.000 0.000 0.281 266 I C -0.160 175.951 176.117 -0.009 0.000 1.040 266 I CA -0.278 61.019 61.300 -0.005 0.000 1.094 266 I CB 1.764 39.762 38.000 -0.003 0.000 1.219 266 I HN 0.564 nan 8.210 nan 0.000 0.450 267 E N 5.123 125.316 120.200 -0.012 0.000 2.283 267 E HA 0.849 5.199 4.350 0.000 0.000 0.271 267 E C -0.565 176.022 176.600 -0.021 0.000 1.031 267 E CA -0.726 55.665 56.400 -0.015 0.000 0.868 267 E CB 2.279 31.971 29.700 -0.014 0.000 1.094 267 E HN 0.617 nan 8.360 nan 0.000 0.401 268 A N 1.738 124.542 122.820 -0.027 0.000 2.549 268 A HA 0.219 4.539 4.320 0.000 0.000 0.291 268 A C -0.969 176.588 177.584 -0.045 0.000 1.034 268 A CA -0.691 51.323 52.037 -0.037 0.000 0.655 268 A CB 0.690 19.666 19.000 -0.040 0.000 1.299 268 A HN 0.621 nan 8.150 nan 0.000 0.427 269 D N -0.697 119.668 120.400 -0.059 0.000 2.162 269 D HA 0.272 4.912 4.640 0.000 0.000 0.205 269 D C 0.464 176.713 176.300 -0.085 0.000 0.964 269 D CA 1.743 55.701 54.000 -0.070 0.000 0.847 269 D CB 0.190 40.944 40.800 -0.078 0.000 0.988 269 D HN 0.404 nan 8.370 nan 0.000 0.480 270 V N 0.495 120.347 119.914 -0.104 0.000 2.876 270 V HA 0.510 4.630 4.120 0.000 0.000 0.312 270 V C -0.559 175.484 176.094 -0.086 0.000 1.085 270 V CA -1.101 61.132 62.300 -0.111 0.000 0.945 270 V CB 2.606 34.322 31.823 -0.179 0.000 1.017 270 V HN -0.223 nan 8.190 nan 0.000 0.428 271 V N 4.046 123.922 119.914 -0.063 0.000 2.444 271 V HA 0.499 4.619 4.120 0.000 0.000 0.294 271 V C -0.627 175.451 176.094 -0.027 0.000 1.022 271 V CA -0.532 61.745 62.300 -0.038 0.000 0.850 271 V CB 1.616 33.426 31.823 -0.022 0.000 0.992 271 V HN 0.722 nan 8.190 nan 0.000 0.426 272 L N 6.231 127.447 121.223 -0.011 0.000 2.264 272 L HA 0.601 4.941 4.340 0.000 0.000 0.289 272 L C -0.189 176.695 176.870 0.025 0.000 1.044 272 L CA 0.096 54.944 54.840 0.013 0.000 0.807 272 L CB 1.602 43.686 42.059 0.041 0.000 1.192 272 L HN 0.440 nan 8.230 nan 0.000 0.425 273 V N 5.040 124.969 119.914 0.024 0.000 2.299 273 V HA 0.160 4.280 4.120 0.000 0.000 0.255 273 V C 1.037 177.153 176.094 0.037 0.000 1.100 273 V CA 0.134 62.451 62.300 0.028 0.000 0.938 273 V CB 0.414 32.247 31.823 0.017 0.000 1.139 273 V HN 0.944 nan 8.190 nan 0.000 0.490 274 S N 4.637 120.368 115.700 0.052 0.000 2.699 274 S HA 0.414 4.884 4.470 0.000 0.000 0.251 274 S C 0.916 175.549 174.600 0.055 0.000 1.179 274 S CA 0.028 58.265 58.200 0.062 0.000 1.200 274 S CB -0.399 62.852 63.200 0.085 0.000 0.848 274 S HN 0.845 nan 8.310 nan 0.000 0.472 275 A N 0.749 123.592 122.820 0.038 0.000 2.281 275 A HA 0.646 4.966 4.320 0.000 0.000 0.271 275 A C 1.259 178.856 177.584 0.021 0.000 1.196 275 A CA 0.015 52.068 52.037 0.026 0.000 0.807 275 A CB -0.857 18.148 19.000 0.009 0.000 1.138 275 A HN 0.662 nan 8.150 nan 0.000 0.506 276 G N -1.076 107.730 108.800 0.009 0.000 2.393 276 G HA2 0.414 4.374 3.960 0.000 0.000 0.268 276 G HA3 0.414 4.374 3.960 0.000 0.000 0.268 276 G C 0.059 174.958 174.900 -0.001 0.000 1.472 276 G CA -0.235 44.867 45.100 0.003 0.000 1.059 276 G HN 0.781 nan 8.290 nan 0.000 0.555 277 R N -0.948 119.548 120.500 -0.006 0.000 2.548 277 R HA 0.419 4.759 4.340 0.000 0.000 0.280 277 R C -0.832 175.469 176.300 0.003 0.000 1.061 277 R CA -0.486 55.611 56.100 -0.004 0.000 0.915 277 R CB 2.120 32.417 30.300 -0.004 0.000 1.210 277 R HN 0.721 nan 8.270 nan 0.000 0.442 278 T N -0.176 114.385 114.554 0.011 0.000 2.945 278 T HA 0.524 4.874 4.350 0.000 0.000 0.286 278 T C -2.474 172.265 174.700 0.065 0.000 1.025 278 T CA -2.381 59.737 62.100 0.030 0.000 1.039 278 T CB 1.679 70.564 68.868 0.029 0.000 1.068 278 T HN 0.227 nan 8.240 nan 0.000 0.497 279 P HA 0.121 nan 4.420 nan 0.000 0.266 279 P C -1.062 176.358 177.300 0.199 0.000 1.195 279 P CA -0.272 62.895 63.100 0.111 0.000 0.768 279 P CB 0.271 32.021 31.700 0.083 0.000 0.838 280 F N 3.596 123.560 119.950 0.023 0.000 2.308 280 F HA 0.360 4.887 4.527 -0.000 0.000 0.370 280 F C -0.359 175.468 175.800 0.045 0.000 1.100 280 F CA -0.542 57.476 58.000 0.030 0.000 1.108 280 F CB 0.756 39.767 39.000 0.019 0.000 1.293 280 F HN 0.259 nan 8.300 nan 0.000 0.478 281 T N 1.204 115.906 114.554 0.247 0.000 3.160 281 T HA 0.213 4.563 4.350 0.000 0.000 0.346 281 T C -0.347 174.436 174.700 0.138 0.000 1.027 281 T CA -0.421 61.686 62.100 0.012 0.000 1.287 281 T CB 1.150 70.041 68.868 0.039 0.000 0.997 281 T HN 0.511 nan 8.240 nan 0.000 0.518 282 S N 2.359 118.174 115.700 0.192 0.000 2.998 282 S HA 0.393 4.863 4.470 0.000 0.000 0.208 282 S C 2.339 177.079 174.600 0.233 0.000 0.876 282 S CA 0.942 59.311 58.200 0.281 0.000 0.836 282 S CB -0.746 62.720 63.200 0.444 0.000 0.817 282 S HN 0.860 nan 8.310 nan 0.000 0.631 283 G N 2.075 111.107 108.800 0.388 0.000 2.532 283 G HA2 -0.103 3.857 3.960 0.000 0.000 0.222 283 G HA3 -0.103 3.857 3.960 0.000 0.000 0.222 283 G C 0.558 175.497 174.900 0.065 0.000 1.102 283 G CA 1.277 46.384 45.100 0.012 0.000 0.742 283 G HN 0.461 nan 8.290 nan 0.000 0.577 284 L N -0.760 120.591 121.223 0.213 0.000 2.400 284 L HA 0.704 5.044 4.340 0.000 0.000 0.264 284 L C -0.360 176.585 176.870 0.126 0.000 1.061 284 L CA -0.934 54.013 54.840 0.178 0.000 0.799 284 L CB 1.666 43.857 42.059 0.220 0.000 1.240 284 L HN 0.129 nan 8.230 nan 0.000 0.461 285 N N 1.190 119.969 118.700 0.131 0.000 4.046 285 N HA 0.108 4.848 4.740 0.000 0.000 0.217 285 N C -1.160 174.363 175.510 0.022 0.000 1.317 285 N CA -0.491 52.593 53.050 0.056 0.000 0.871 285 N CB 0.446 38.955 38.487 0.037 0.000 1.461 285 N HN 0.720 nan 8.380 nan 0.000 0.489 286 L N 1.266 122.455 121.223 -0.057 0.000 2.994 286 L HA 0.128 4.468 4.340 0.000 0.000 0.256 286 L C 1.245 178.092 176.870 -0.039 0.000 1.315 286 L CA -0.097 54.678 54.840 -0.109 0.000 1.143 286 L CB -0.782 41.200 42.059 -0.128 0.000 1.530 286 L HN 0.434 nan 8.230 nan 0.000 0.422 287 D N 1.564 121.970 120.400 0.010 0.000 2.401 287 D HA -0.177 4.463 4.640 0.000 0.000 0.217 287 D C 1.420 177.728 176.300 0.013 0.000 0.978 287 D CA 1.379 55.391 54.000 0.020 0.000 0.951 287 D CB 0.391 41.216 40.800 0.040 0.000 0.879 287 D HN 0.561 nan 8.370 nan 0.000 0.497 288 K N -1.411 118.992 120.400 0.005 0.000 2.591 288 K HA 0.154 4.474 4.320 0.000 0.000 0.207 288 K C 0.817 177.404 176.600 -0.021 0.000 1.711 288 K CA -0.033 56.254 56.287 0.001 0.000 1.059 288 K CB 1.147 33.660 32.500 0.021 0.000 1.449 288 K HN 0.055 nan 8.250 nan 0.000 0.605 289 I N -2.322 118.216 120.570 -0.052 0.000 3.830 289 I HA 0.561 4.731 4.170 0.000 0.000 0.272 289 I C 0.715 176.779 176.117 -0.089 0.000 1.333 289 I CA -0.914 60.334 61.300 -0.087 0.000 1.006 289 I CB 1.036 38.936 38.000 -0.166 0.000 1.472 289 I HN -0.067 nan 8.210 nan 0.000 0.604 290 G N 0.486 109.224 108.800 -0.103 0.000 4.424 290 G HA2 0.346 4.306 3.960 0.000 0.000 0.287 290 G HA3 0.346 4.306 3.960 0.000 0.000 0.287 290 G C -0.141 174.703 174.900 -0.093 0.000 1.023 290 G CA -0.126 44.923 45.100 -0.084 0.000 0.790 290 G HN 0.294 nan 8.290 nan 0.000 0.468 291 V N 2.109 121.943 119.914 -0.134 0.000 2.613 291 V HA -0.077 4.043 4.120 0.000 0.000 0.289 291 V C 0.909 176.956 176.094 -0.078 0.000 0.985 291 V CA 0.545 62.771 62.300 -0.124 0.000 1.181 291 V CB -0.652 31.065 31.823 -0.177 0.000 0.883 291 V HN 0.492 nan 8.190 nan 0.000 0.465 292 E N 2.995 123.160 120.200 -0.058 0.000 2.442 292 E HA 0.206 4.556 4.350 0.000 0.000 0.260 292 E C 0.166 176.749 176.600 -0.028 0.000 1.148 292 E CA 0.244 56.621 56.400 -0.038 0.000 0.976 292 E CB 0.454 30.135 29.700 -0.032 0.000 0.967 292 E HN 0.721 nan 8.360 nan 0.000 0.454 293 T N 0.979 115.522 114.554 -0.017 0.000 2.896 293 T HA 0.169 4.519 4.350 0.000 0.000 0.297 293 T C -1.131 173.568 174.700 -0.001 0.000 1.108 293 T CA -0.809 61.288 62.100 -0.006 0.000 1.004 293 T CB 1.532 70.399 68.868 -0.002 0.000 1.159 293 T HN 0.304 nan 8.240 nan 0.000 0.499 294 D N 1.032 121.436 120.400 0.007 0.000 2.382 294 D HA 0.224 4.864 4.640 0.000 0.000 0.245 294 D C 1.267 177.571 176.300 0.007 0.000 1.120 294 D CA 0.039 54.044 54.000 0.007 0.000 0.890 294 D CB 0.901 41.710 40.800 0.014 0.000 1.201 294 D HN 0.358 nan 8.370 nan 0.000 0.433 295 K N 1.601 122.003 120.400 0.004 0.000 2.089 295 K HA -0.203 4.117 4.320 0.000 0.000 0.210 295 K C 1.886 178.490 176.600 0.005 0.000 1.048 295 K CA 1.061 57.349 56.287 0.003 0.000 0.926 295 K CB -0.124 32.376 32.500 0.001 0.000 0.714 295 K HN 0.447 nan 8.250 nan 0.000 0.448 296 L N -0.946 120.281 121.223 0.007 0.000 1.989 296 L HA -0.174 4.166 4.340 0.000 0.000 0.211 296 L C 1.660 178.540 176.870 0.016 0.000 1.071 296 L CA 1.676 56.522 54.840 0.009 0.000 0.749 296 L CB -0.258 41.807 42.059 0.011 0.000 0.890 296 L HN 0.627 nan 8.230 nan 0.000 0.431 297 G N -1.706 107.106 108.800 0.021 0.000 2.789 297 G HA2 -0.073 3.887 3.960 0.000 0.000 0.218 297 G HA3 -0.073 3.887 3.960 0.000 0.000 0.218 297 G C 0.068 174.989 174.900 0.035 0.000 0.980 297 G CA -0.705 44.412 45.100 0.029 0.000 0.848 297 G HN 0.028 nan 8.290 nan 0.000 0.591 298 R N -0.172 120.347 120.500 0.031 0.000 2.583 298 R HA 0.592 4.932 4.340 0.000 0.000 0.268 298 R C 0.028 176.347 176.300 0.033 0.000 1.101 298 R CA -0.335 55.788 56.100 0.038 0.000 1.180 298 R CB 0.884 31.208 30.300 0.040 0.000 1.128 298 R HN 0.171 nan 8.270 nan 0.000 0.568 299 I N 3.071 123.666 120.570 0.042 0.000 2.306 299 I HA 0.148 4.318 4.170 0.000 0.000 0.288 299 I C 0.239 176.379 176.117 0.038 0.000 1.036 299 I CA -0.496 60.824 61.300 0.035 0.000 1.221 299 I CB 0.781 38.808 38.000 0.045 0.000 1.385 299 I HN 0.285 nan 8.210 nan 0.000 0.472 300 L N 6.790 128.023 121.223 0.016 0.000 2.514 300 L HA 0.176 4.516 4.340 0.000 0.000 0.280 300 L C 0.036 176.914 176.870 0.014 0.000 1.223 300 L CA 0.493 55.338 54.840 0.009 0.000 0.864 300 L CB 0.501 42.555 42.059 -0.008 0.000 1.118 300 L HN 0.383 nan 8.230 nan 0.000 0.494 301 V N 2.175 122.090 119.914 0.003 0.000 3.147 301 V HA 0.390 4.510 4.120 0.000 0.000 0.299 301 V C -0.953 175.102 176.094 -0.065 0.000 1.302 301 V CA -0.810 61.490 62.300 -0.001 0.000 1.015 301 V CB 2.457 34.315 31.823 0.058 0.000 1.086 301 V HN 0.991 nan 8.190 nan 0.000 0.437 302 N N 2.466 121.128 118.700 -0.063 0.000 2.491 302 N HA 0.348 5.088 4.740 0.000 0.000 0.279 302 N C 0.716 176.124 175.510 -0.170 0.000 1.236 302 N CA 0.037 53.030 53.050 -0.095 0.000 0.982 302 N CB 0.607 39.064 38.487 -0.050 0.000 1.194 302 N HN 0.703 nan 8.380 nan 0.000 0.582 303 E N -0.050 120.064 120.200 -0.142 0.000 2.108 303 E HA -0.221 4.129 4.350 0.000 0.000 0.203 303 E C 1.127 177.680 176.600 -0.077 0.000 1.022 303 E CA 1.428 57.746 56.400 -0.137 0.000 0.823 303 E CB -0.113 29.534 29.700 -0.089 0.000 0.744 303 E HN 0.491 nan 8.360 nan 0.000 0.456 304 R N -0.669 119.799 120.500 -0.053 0.000 2.320 304 R HA 0.056 4.396 4.340 0.000 0.000 0.211 304 R C -0.169 176.374 176.300 0.405 0.000 0.931 304 R CA -0.047 56.106 56.100 0.088 0.000 1.071 304 R CB 0.018 30.224 30.300 -0.157 0.000 1.025 304 R HN 0.189 nan 8.270 nan 0.000 0.495 305 F N -0.775 119.293 119.950 0.195 0.000 2.965 305 F HA -0.268 4.259 4.527 0.000 0.000 0.287 305 F C 0.153 176.150 175.800 0.328 0.000 0.790 305 F CA 0.485 58.618 58.000 0.221 0.000 1.279 305 F CB -1.654 37.468 39.000 0.202 0.000 1.409 305 F HN -0.067 nan 8.300 nan 0.000 0.446 306 S N 0.364 116.265 115.700 0.335 0.000 2.475 306 S HA 0.631 5.101 4.470 0.000 0.000 0.298 306 S C 0.456 175.069 174.600 0.022 0.000 1.119 306 S CA 0.120 58.417 58.200 0.162 0.000 1.085 306 S CB 1.093 64.351 63.200 0.097 0.000 1.028 306 S HN 0.356 nan 8.310 nan 0.000 0.489 307 T N 2.280 116.800 114.554 -0.056 0.000 2.748 307 T HA 0.132 4.482 4.350 0.000 0.000 0.304 307 T C 1.333 175.988 174.700 -0.075 0.000 1.041 307 T CA -0.354 61.710 62.100 -0.060 0.000 1.033 307 T CB 0.084 68.894 68.868 -0.096 0.000 0.995 307 T HN 0.745 nan 8.240 nan 0.000 0.536 308 N N -0.164 118.496 118.700 -0.066 0.000 2.609 308 N HA -0.042 4.698 4.740 0.000 0.000 0.190 308 N C -0.224 175.244 175.510 -0.070 0.000 1.157 308 N CA 0.029 53.044 53.050 -0.059 0.000 0.918 308 N CB -0.191 38.265 38.487 -0.051 0.000 0.978 308 N HN 0.377 nan 8.380 nan 0.000 0.448 309 V N 1.030 120.887 119.914 -0.095 0.000 2.357 309 V HA 0.119 4.239 4.120 0.000 0.000 0.281 309 V C 0.308 176.333 176.094 -0.116 0.000 1.015 309 V CA -0.823 61.419 62.300 -0.097 0.000 0.827 309 V CB 1.139 32.892 31.823 -0.117 0.000 1.018 309 V HN 0.250 nan 8.190 nan 0.000 0.432 310 S N 3.966 119.612 115.700 -0.089 0.000 2.525 310 S HA 0.234 4.704 4.470 0.000 0.000 0.282 310 S C 1.586 176.111 174.600 -0.125 0.000 1.324 310 S CA 1.638 59.781 58.200 -0.096 0.000 1.025 310 S CB 0.293 63.476 63.200 -0.028 0.000 0.820 310 S HN 2.114 nan 8.310 nan 0.000 0.514 311 G N 1.014 109.720 108.800 -0.156 0.000 2.267 311 G HA2 -0.242 3.718 3.960 0.000 0.000 0.257 311 G HA3 -0.242 3.718 3.960 0.000 0.000 0.257 311 G C 0.049 174.789 174.900 -0.267 0.000 0.998 311 G CA 0.290 45.337 45.100 -0.087 0.000 0.620 311 G HN 1.604 nan 8.290 nan 0.000 0.529 312 V N -0.574 119.063 119.914 -0.462 0.000 2.495 312 V HA 0.787 4.907 4.120 0.000 0.000 0.298 312 V C -0.481 175.262 176.094 -0.584 0.000 1.031 312 V CA -1.537 60.549 62.300 -0.356 0.000 0.871 312 V CB 1.285 33.054 31.823 -0.090 0.000 0.988 312 V HN 0.275 nan 8.190 nan 0.000 0.432 313 Y N 1.913 122.289 120.300 0.126 0.000 2.409 313 Y HA 0.828 5.378 4.550 -0.000 0.000 0.343 313 Y C 0.340 176.309 175.900 0.114 0.000 0.973 313 Y CA -0.724 57.450 58.100 0.123 0.000 1.064 313 Y CB 2.300 40.816 38.460 0.092 0.000 1.207 313 Y HN 0.878 nan 8.280 nan 0.000 0.452 314 A N 4.171 127.158 122.820 0.279 0.000 2.350 314 A HA 0.946 5.266 4.320 0.000 0.000 0.324 314 A C -0.878 176.840 177.584 0.222 0.000 1.118 314 A CA -0.693 51.463 52.037 0.199 0.000 0.783 314 A CB 0.855 19.948 19.000 0.156 0.000 1.236 314 A HN 0.821 nan 8.150 nan 0.000 0.457 315 I N -1.785 118.847 120.570 0.104 0.000 3.004 315 I HA 0.880 5.050 4.170 0.000 0.000 0.305 315 I C 0.270 176.398 176.117 0.018 0.000 1.312 315 I CA -0.163 61.158 61.300 0.036 0.000 0.992 315 I CB 1.925 39.804 38.000 -0.202 0.000 1.282 315 I HN 1.927 nan 8.210 nan 0.000 0.449 316 G N 3.159 111.964 108.800 0.008 0.000 2.527 316 G HA2 -0.206 3.754 3.960 0.000 0.000 0.227 316 G HA3 -0.206 3.754 3.960 0.000 0.000 0.227 316 G C -0.225 174.674 174.900 -0.002 0.000 1.291 316 G CA 0.375 45.459 45.100 -0.026 0.000 0.904 316 G HN 0.842 nan 8.290 nan 0.000 0.577 317 D N 0.732 121.128 120.400 -0.007 0.000 2.358 317 D HA 0.141 4.781 4.640 0.000 0.000 0.241 317 D C 2.219 178.543 176.300 0.040 0.000 1.094 317 D CA 1.105 55.110 54.000 0.008 0.000 0.907 317 D CB -0.072 40.735 40.800 0.011 0.000 0.893 317 D HN 0.575 nan 8.370 nan 0.000 0.528 318 V N -0.346 119.598 119.914 0.051 0.000 3.650 318 V HA 0.176 4.296 4.120 0.000 0.000 0.271 318 V C 1.131 177.268 176.094 0.073 0.000 1.281 318 V CA -0.097 62.240 62.300 0.062 0.000 1.120 318 V CB -0.846 31.010 31.823 0.055 0.000 0.856 318 V HN 0.131 nan 8.190 nan 0.000 0.443 319 I N -3.247 117.376 120.570 0.089 0.000 2.957 319 I HA 0.719 4.889 4.170 0.000 0.000 0.310 319 I C -2.939 173.244 176.117 0.110 0.000 1.063 319 I CA -2.904 58.463 61.300 0.113 0.000 1.033 319 I CB 2.021 40.130 38.000 0.181 0.000 1.230 319 I HN -0.162 nan 8.210 nan 0.000 0.447 320 P HA 0.267 nan 4.420 nan 0.000 0.266 320 P C -0.159 177.262 177.300 0.201 0.000 1.186 320 P CA 0.885 64.052 63.100 0.112 0.000 0.767 320 P CB 0.261 32.010 31.700 0.081 0.000 0.820 321 G N 2.057 110.956 108.800 0.165 0.000 2.375 321 G HA2 0.061 4.021 3.960 0.000 0.000 0.663 321 G HA3 0.061 4.021 3.960 0.000 0.000 0.663 321 G C -3.216 171.663 174.900 -0.034 0.000 1.391 321 G CA -1.017 44.182 45.100 0.165 0.000 0.949 321 G HN 0.461 nan 8.290 nan 0.000 0.646 322 P HA 0.197 nan 4.420 nan 0.000 0.264 322 P C 0.234 177.414 177.300 -0.199 0.000 1.193 322 P CA 0.116 63.124 63.100 -0.155 0.000 0.763 322 P CB 0.472 32.064 31.700 -0.179 0.000 0.810 323 M N 4.421 123.926 119.600 -0.157 0.000 3.213 323 M HA 0.239 4.719 4.480 0.000 0.000 0.275 323 M C -0.185 176.018 176.300 -0.161 0.000 1.424 323 M CA 0.285 55.501 55.300 -0.140 0.000 1.561 323 M CB -0.508 32.040 32.600 -0.086 0.000 1.109 323 M HN 0.241 nan 8.290 nan 0.000 0.552 324 L N -0.068 121.016 121.223 -0.231 0.000 2.381 324 L HA 0.588 4.928 4.340 0.000 0.000 0.268 324 L C 1.150 177.853 176.870 -0.279 0.000 0.997 324 L CA -0.626 54.059 54.840 -0.259 0.000 0.818 324 L CB 1.858 43.659 42.059 -0.430 0.000 1.310 324 L HN 0.563 nan 8.230 nan 0.000 0.416 325 A N 1.786 124.541 122.820 -0.110 0.000 1.870 325 A HA -0.273 4.047 4.320 0.000 0.000 0.219 325 A C 2.020 179.563 177.584 -0.068 0.000 1.224 325 A CA 2.400 54.420 52.037 -0.029 0.000 0.650 325 A CB -1.067 17.990 19.000 0.096 0.000 0.836 325 A HN 0.973 nan 8.150 nan 0.000 0.454 326 H N -1.070 117.975 119.070 -0.041 0.000 2.456 326 H HA -0.067 4.489 4.556 0.000 0.000 0.296 326 H C 1.729 177.006 175.328 -0.084 0.000 1.079 326 H CA 1.476 57.492 56.048 -0.052 0.000 1.322 326 H CB -0.443 29.314 29.762 -0.008 0.000 1.388 326 H HN 0.488 nan 8.280 nan 0.000 0.538 327 K N 1.799 121.917 120.400 -0.469 0.000 2.025 327 K HA -0.023 4.297 4.320 0.000 0.000 0.207 327 K C 2.346 178.790 176.600 -0.259 0.000 1.049 327 K CA 1.179 57.240 56.287 -0.378 0.000 0.933 327 K CB -0.366 31.833 32.500 -0.501 0.000 0.714 327 K HN 0.294 nan 8.250 nan 0.000 0.438 328 A N 1.877 124.560 122.820 -0.228 0.000 1.849 328 A HA -0.240 4.081 4.320 0.000 0.000 0.217 328 A C 2.024 179.506 177.584 -0.170 0.000 1.202 328 A CA 2.210 54.147 52.037 -0.166 0.000 0.629 328 A CB -0.826 18.096 19.000 -0.130 0.000 0.834 328 A HN 0.562 nan 8.150 nan 0.000 0.447 329 E N -0.865 119.238 120.200 -0.161 0.000 2.114 329 E HA -0.285 4.065 4.350 0.000 0.000 0.199 329 E C 2.091 178.588 176.600 -0.173 0.000 1.008 329 E CA 1.477 57.769 56.400 -0.180 0.000 0.810 329 E CB -0.217 29.398 29.700 -0.141 0.000 0.739 329 E HN 0.793 nan 8.360 nan 0.000 0.456 330 E N 0.552 120.673 120.200 -0.131 0.000 2.038 330 E HA -0.232 4.118 4.350 0.000 0.000 0.195 330 E C 1.717 178.228 176.600 -0.149 0.000 1.000 330 E CA 1.515 57.847 56.400 -0.114 0.000 0.803 330 E CB 0.095 29.776 29.700 -0.032 0.000 0.750 330 E HN 0.223 nan 8.360 nan 0.000 0.448 331 D N -0.325 119.990 120.400 -0.142 0.000 2.092 331 D HA -0.159 4.481 4.640 0.000 0.000 0.193 331 D C 1.835 177.743 176.300 -0.653 0.000 0.994 331 D CA 1.297 55.080 54.000 -0.361 0.000 0.828 331 D CB -0.927 39.684 40.800 -0.315 0.000 0.963 331 D HN 0.348 nan 8.370 nan 0.000 0.450 332 G N 1.480 110.020 108.800 -0.434 0.000 2.721 332 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 332 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 332 G C 1.877 176.557 174.900 -0.367 0.000 1.265 332 G CA 2.119 46.993 45.100 -0.375 0.000 0.796 332 G HN 0.250 nan 8.290 nan 0.000 0.620 333 V N 1.906 121.641 119.914 -0.298 0.000 2.215 333 V HA -0.246 3.874 4.120 0.000 0.000 0.249 333 V C 3.407 179.310 176.094 -0.319 0.000 1.054 333 V CA 2.834 64.972 62.300 -0.271 0.000 1.012 333 V CB -1.399 30.280 31.823 -0.240 0.000 0.639 333 V HN 0.610 nan 8.190 nan 0.000 0.448 334 A N -1.135 121.475 122.820 -0.350 0.000 2.009 334 A HA -0.379 3.941 4.320 0.000 0.000 0.222 334 A C 2.401 179.751 177.584 -0.391 0.000 1.175 334 A CA 2.595 54.404 52.037 -0.379 0.000 0.651 334 A CB -1.265 17.620 19.000 -0.192 0.000 0.815 334 A HN 0.738 nan 8.150 nan 0.000 0.459 335 C N -1.646 117.412 119.300 -0.403 0.000 2.476 335 C HA 0.013 4.473 4.460 0.000 0.000 0.278 335 C C 2.641 177.456 174.990 -0.292 0.000 1.274 335 C CA 1.221 60.042 59.018 -0.328 0.000 1.713 335 C CB -1.358 26.052 27.740 -0.549 0.000 2.039 335 C HN 0.414 nan 8.230 nan 0.000 0.484 336 V N 1.222 120.938 119.914 -0.329 0.000 2.307 336 V HA -0.190 3.930 4.120 0.000 0.000 0.245 336 V C 2.502 178.482 176.094 -0.190 0.000 1.045 336 V CA 2.478 64.582 62.300 -0.327 0.000 1.024 336 V CB -0.831 30.812 31.823 -0.301 0.000 0.651 336 V HN 0.603 nan 8.190 nan 0.000 0.449 337 E N -1.035 119.067 120.200 -0.163 0.000 2.130 337 E HA -0.264 4.086 4.350 0.000 0.000 0.196 337 E C 2.119 178.730 176.600 0.019 0.000 0.998 337 E CA 1.842 58.193 56.400 -0.081 0.000 0.806 337 E CB -0.297 29.314 29.700 -0.149 0.000 0.738 337 E HN 0.723 nan 8.360 nan 0.000 0.459 338 Y N 0.832 121.085 120.300 -0.077 0.000 2.128 338 Y HA -0.233 4.317 4.550 -0.000 0.000 0.284 338 Y C 2.419 178.261 175.900 -0.096 0.000 1.154 338 Y CA 0.452 58.513 58.100 -0.065 0.000 1.149 338 Y CB -0.068 38.355 38.460 -0.062 0.000 0.976 338 Y HN 0.022 nan 8.280 nan 0.000 0.505 339 L N -0.664 120.539 121.223 -0.034 0.000 2.079 339 L HA -0.249 4.091 4.340 0.000 0.000 0.210 339 L C 2.396 179.349 176.870 0.138 0.000 1.081 339 L CA 0.992 55.742 54.840 -0.150 0.000 0.752 339 L CB -0.607 41.164 42.059 -0.480 0.000 0.896 339 L HN 0.183 nan 8.230 nan 0.000 0.433 340 A N -0.490 122.468 122.820 0.229 0.000 2.252 340 A HA 0.279 4.599 4.320 0.000 0.000 0.207 340 A C 1.722 179.386 177.584 0.133 0.000 1.194 340 A CA 0.706 52.911 52.037 0.281 0.000 0.809 340 A CB -0.608 18.562 19.000 0.282 0.000 0.814 340 A HN 0.557 nan 8.150 nan 0.000 0.482 341 G N -0.739 108.134 108.800 0.123 0.000 2.162 341 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 341 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 341 G C 0.457 175.419 174.900 0.103 0.000 0.976 341 G CA 0.904 46.062 45.100 0.098 0.000 0.655 341 G HN 0.598 nan 8.290 nan 0.000 0.533 342 K N -1.092 119.380 120.400 0.119 0.000 2.762 342 K HA 0.702 5.022 4.320 0.000 0.000 0.292 342 K C 0.139 176.840 176.600 0.169 0.000 1.008 342 K CA -0.389 55.960 56.287 0.103 0.000 1.142 342 K CB 0.950 33.486 32.500 0.062 0.000 1.490 342 K HN 0.092 nan 8.250 nan 0.000 0.581 343 V N 1.115 121.100 119.914 0.118 0.000 2.378 343 V HA 0.335 4.455 4.120 0.000 0.000 0.288 343 V C 0.140 176.189 176.094 -0.075 0.000 1.016 343 V CA -0.995 61.399 62.300 0.157 0.000 0.840 343 V CB 1.042 32.959 31.823 0.155 0.000 0.994 343 V HN 0.832 nan 8.190 nan 0.000 0.431 344 G N 2.685 111.148 108.800 -0.561 0.000 2.420 344 G HA2 0.576 4.536 3.960 0.000 0.000 0.284 344 G HA3 0.576 4.536 3.960 0.000 0.000 0.284 344 G C -0.740 173.939 174.900 -0.368 0.000 1.177 344 G CA -0.303 44.351 45.100 -0.744 0.000 0.841 344 G HN 1.108 nan 8.290 nan 0.000 0.527 345 H N -0.968 117.984 119.070 -0.197 0.000 2.744 345 H HA 0.660 5.216 4.556 0.000 0.000 0.339 345 H C -0.577 174.762 175.328 0.018 0.000 1.004 345 H CA -1.112 54.901 56.048 -0.059 0.000 1.257 345 H CB 1.302 31.044 29.762 -0.033 0.000 1.552 345 H HN 0.507 nan 8.280 nan 0.000 0.522 346 V N 0.841 120.908 119.914 0.255 0.000 3.126 346 V HA 0.700 4.820 4.120 0.000 0.000 0.314 346 V C -0.609 175.617 176.094 0.220 0.000 1.138 346 V CA -0.814 61.661 62.300 0.292 0.000 1.034 346 V CB 2.167 34.170 31.823 0.300 0.000 1.075 346 V HN 0.960 nan 8.190 nan 0.000 0.442 347 D N -0.804 119.758 120.400 0.270 0.000 3.018 347 D HA 0.082 4.722 4.640 0.000 0.000 0.188 347 D C 0.118 176.581 176.300 0.273 0.000 1.300 347 D CA -0.345 53.743 54.000 0.147 0.000 1.411 347 D CB -0.154 40.690 40.800 0.074 0.000 1.234 347 D HN 0.715 nan 8.370 nan 0.000 0.695 348 Y N -0.048 120.261 120.300 0.016 0.000 2.538 348 Y HA -0.170 4.380 4.550 -0.000 0.000 0.287 348 Y C 1.546 177.441 175.900 -0.008 0.000 1.157 348 Y CA 0.262 58.364 58.100 0.003 0.000 1.338 348 Y CB 0.256 38.713 38.460 -0.005 0.000 0.970 348 Y HN 0.184 nan 8.280 nan 0.000 0.564 349 D N 0.131 120.612 120.400 0.135 0.000 2.317 349 D HA -0.067 4.573 4.640 0.000 0.000 0.211 349 D C 1.142 177.461 176.300 0.033 0.000 0.966 349 D CA 1.067 55.104 54.000 0.062 0.000 0.876 349 D CB 0.013 40.828 40.800 0.025 0.000 0.927 349 D HN 0.414 nan 8.370 nan 0.000 0.519 350 K N -0.025 120.397 120.400 0.037 0.000 2.414 350 K HA 0.195 4.515 4.320 0.000 0.000 0.204 350 K C -0.054 176.559 176.600 0.022 0.000 1.026 350 K CA -0.110 56.178 56.287 0.003 0.000 1.108 350 K CB 1.879 34.361 32.500 -0.029 0.000 0.855 350 K HN -0.137 nan 8.250 nan 0.000 0.517 351 V N 5.894 125.840 119.914 0.053 0.000 2.364 351 V HA 0.041 4.161 4.120 0.000 0.000 0.252 351 V C -1.709 174.432 176.094 0.079 0.000 1.075 351 V CA -1.392 60.953 62.300 0.075 0.000 1.033 351 V CB -0.629 31.193 31.823 -0.002 0.000 1.116 351 V HN 0.220 nan 8.190 nan 0.000 0.488 352 P HA 0.097 nan 4.420 nan 0.000 0.269 352 P C 0.080 177.445 177.300 0.107 0.000 1.205 352 P CA 0.212 63.322 63.100 0.016 0.000 0.780 352 P CB 0.775 32.405 31.700 -0.117 0.000 0.858 353 G N -0.142 108.673 108.800 0.026 0.000 2.609 353 G HA2 0.561 4.521 3.960 0.000 0.000 0.308 353 G HA3 0.561 4.521 3.960 0.000 0.000 0.308 353 G C -1.419 173.481 174.900 0.000 0.000 1.369 353 G CA -0.484 44.686 45.100 0.116 0.000 0.958 353 G HN 0.371 nan 8.290 nan 0.000 0.499 354 V N 2.021 121.927 119.914 -0.013 0.000 2.638 354 V HA 0.501 4.621 4.120 0.000 0.000 0.306 354 V C -0.442 175.235 176.094 -0.695 0.000 1.052 354 V CA -0.843 61.201 62.300 -0.427 0.000 0.885 354 V CB 2.008 33.501 31.823 -0.551 0.000 0.999 354 V HN 0.550 nan 8.190 nan 0.000 0.424 355 V N 4.912 124.304 119.914 -0.869 0.000 2.334 355 V HA 0.310 4.430 4.120 0.000 0.000 0.281 355 V C -0.401 175.328 176.094 -0.608 0.000 1.016 355 V CA -0.398 61.425 62.300 -0.796 0.000 0.832 355 V CB 1.082 32.367 31.823 -0.896 0.000 0.999 355 V HN 0.872 nan 8.190 nan 0.000 0.439 356 Y N 2.923 123.167 120.300 -0.093 0.000 2.706 356 Y HA 0.097 4.647 4.550 0.000 0.000 0.362 356 Y C 1.751 177.623 175.900 -0.046 0.000 1.107 356 Y CA -0.526 57.537 58.100 -0.061 0.000 1.477 356 Y CB -0.824 37.622 38.460 -0.023 0.000 1.326 356 Y HN 0.711 nan 8.280 nan 0.000 0.499 357 T N -3.715 110.863 114.554 0.039 0.000 2.689 357 T HA -0.028 4.322 4.350 0.000 0.000 0.308 357 T C 1.334 176.042 174.700 0.013 0.000 1.021 357 T CA -0.260 61.890 62.100 0.084 0.000 0.973 357 T CB 0.680 69.698 68.868 0.249 0.000 1.113 357 T HN 0.325 nan 8.240 nan 0.000 0.522 358 N N 1.651 120.338 118.700 -0.021 0.000 2.003 358 N HA -0.040 4.700 4.740 0.000 0.000 0.198 358 N C -2.048 173.419 175.510 -0.071 0.000 1.073 358 N CA 0.894 53.870 53.050 -0.123 0.000 0.875 358 N CB -1.735 36.679 38.487 -0.122 0.000 1.074 358 N HN 0.412 nan 8.380 nan 0.000 0.435 359 P HA 0.118 nan 4.420 nan 0.000 0.271 359 P C -0.683 176.602 177.300 -0.026 0.000 1.216 359 P CA 0.413 63.516 63.100 0.006 0.000 0.771 359 P CB 0.661 32.413 31.700 0.086 0.000 0.864 360 E N 0.620 120.762 120.200 -0.098 0.000 2.280 360 E HA 0.494 4.844 4.350 0.000 0.000 0.261 360 E C -0.770 175.666 176.600 -0.272 0.000 1.088 360 E CA -0.932 55.355 56.400 -0.187 0.000 0.915 360 E CB 0.996 30.605 29.700 -0.152 0.000 1.141 360 E HN 0.100 nan 8.360 nan 0.000 0.433 361 V N 0.588 120.247 119.914 -0.424 0.000 2.623 361 V HA 0.640 4.761 4.120 0.000 0.000 0.304 361 V C -0.813 175.055 176.094 -0.377 0.000 1.054 361 V CA -0.793 61.259 62.300 -0.413 0.000 0.882 361 V CB 1.460 32.893 31.823 -0.651 0.000 1.002 361 V HN 0.753 nan 8.190 nan 0.000 0.424 362 A N 3.465 126.138 122.820 -0.245 0.000 2.414 362 A HA 1.014 5.334 4.320 0.000 0.000 0.306 362 A C -0.306 177.159 177.584 -0.198 0.000 1.054 362 A CA -0.398 51.505 52.037 -0.223 0.000 0.724 362 A CB 2.041 20.937 19.000 -0.173 0.000 1.267 362 A HN 1.279 nan 8.150 nan 0.000 0.418 363 S N 0.127 115.680 115.700 -0.245 0.000 2.546 363 S HA 0.822 5.292 4.470 0.000 0.000 0.274 363 S C -1.135 173.257 174.600 -0.348 0.000 1.121 363 S CA -0.668 57.275 58.200 -0.430 0.000 0.887 363 S CB 1.507 64.348 63.200 -0.598 0.000 1.094 363 S HN 1.164 nan 8.310 nan 0.000 0.474 364 V N 1.319 121.016 119.914 -0.361 0.000 2.925 364 V HA 0.911 5.031 4.120 0.000 0.000 0.311 364 V C 0.805 176.793 176.094 -0.176 0.000 1.104 364 V CA 0.710 62.886 62.300 -0.207 0.000 0.954 364 V CB 1.299 33.032 31.823 -0.150 0.000 1.022 364 V HN 1.911 nan 8.190 nan 0.000 0.427 365 G N 3.833 112.576 108.800 -0.094 0.000 2.642 365 G HA2 -0.131 3.829 3.960 0.000 0.000 0.231 365 G HA3 -0.131 3.829 3.960 0.000 0.000 0.231 365 G C -0.532 174.364 174.900 -0.007 0.000 1.338 365 G CA -0.445 44.633 45.100 -0.037 0.000 0.883 365 G HN 0.651 nan 8.290 nan 0.000 0.570 366 K N 0.803 121.229 120.400 0.044 0.000 2.126 366 K HA 0.524 4.844 4.320 0.000 0.000 0.257 366 K C 1.081 177.793 176.600 0.187 0.000 1.007 366 K CA 0.382 56.711 56.287 0.071 0.000 0.928 366 K CB 1.049 33.559 32.500 0.017 0.000 1.013 366 K HN 1.045 nan 8.250 nan 0.000 0.473 367 T N -2.727 111.915 114.554 0.147 0.000 2.881 367 T HA 0.099 4.449 4.350 0.000 0.000 0.278 367 T C 1.260 175.885 174.700 -0.125 0.000 0.982 367 T CA -0.547 61.592 62.100 0.065 0.000 0.989 367 T CB 1.373 70.288 68.868 0.079 0.000 1.058 367 T HN 0.643 nan 8.240 nan 0.000 0.529 368 E N 0.214 120.269 120.200 -0.241 0.000 2.077 368 E HA -0.204 4.146 4.350 0.000 0.000 0.193 368 E C 1.760 178.255 176.600 -0.176 0.000 0.989 368 E CA 1.455 57.700 56.400 -0.259 0.000 0.800 368 E CB -0.088 29.482 29.700 -0.217 0.000 0.746 368 E HN 0.792 nan 8.360 nan 0.000 0.452 369 E N 0.760 120.903 120.200 -0.094 0.000 2.070 369 E HA -0.250 4.100 4.350 0.000 0.000 0.197 369 E C 2.172 178.748 176.600 -0.040 0.000 1.004 369 E CA 1.897 58.270 56.400 -0.044 0.000 0.805 369 E CB -0.165 29.525 29.700 -0.017 0.000 0.744 369 E HN 0.403 nan 8.360 nan 0.000 0.451 370 Q N 0.138 119.915 119.800 -0.038 0.000 2.030 370 Q HA -0.142 4.198 4.340 0.000 0.000 0.204 370 Q C 2.364 178.336 176.000 -0.047 0.000 0.986 370 Q CA 1.709 57.498 55.803 -0.025 0.000 0.843 370 Q CB -0.422 28.312 28.738 -0.007 0.000 0.904 370 Q HN 0.192 nan 8.270 nan 0.000 0.420 371 V N 1.820 121.670 119.914 -0.106 0.000 2.380 371 V HA -0.288 3.832 4.120 0.000 0.000 0.251 371 V C 2.244 178.287 176.094 -0.086 0.000 1.063 371 V CA 1.902 64.111 62.300 -0.151 0.000 1.055 371 V CB -0.605 31.001 31.823 -0.362 0.000 0.657 371 V HN 0.320 nan 8.190 nan 0.000 0.455 372 K N 0.018 120.379 120.400 -0.065 0.000 2.002 372 K HA -0.216 4.104 4.320 0.000 0.000 0.209 372 K C 2.108 178.735 176.600 0.046 0.000 1.048 372 K CA 1.872 58.191 56.287 0.052 0.000 0.930 372 K CB -0.309 32.226 32.500 0.058 0.000 0.714 372 K HN 0.595 nan 8.250 nan 0.000 0.438 373 E N 0.100 120.312 120.200 0.020 0.000 2.284 373 E HA -0.199 4.151 4.350 0.000 0.000 0.200 373 E C 1.721 178.335 176.600 0.024 0.000 1.008 373 E CA 1.666 58.078 56.400 0.020 0.000 0.829 373 E CB -0.331 29.376 29.700 0.011 0.000 0.744 373 E HN 0.470 nan 8.360 nan 0.000 0.491 374 T N -3.001 111.567 114.554 0.024 0.000 3.148 374 T HA 0.189 4.539 4.350 0.000 0.000 0.253 374 T C 1.706 176.432 174.700 0.044 0.000 1.134 374 T CA 0.514 62.630 62.100 0.028 0.000 1.051 374 T CB 0.207 69.089 68.868 0.024 0.000 0.959 374 T HN 0.317 nan 8.240 nan 0.000 0.525 375 G N 1.003 109.839 108.800 0.059 0.000 2.382 375 G HA2 -0.321 3.639 3.960 0.000 0.000 0.259 375 G HA3 -0.321 3.639 3.960 0.000 0.000 0.259 375 G C 0.325 175.274 174.900 0.081 0.000 1.009 375 G CA 0.390 45.529 45.100 0.065 0.000 0.625 375 G HN 0.755 nan 8.290 nan 0.000 0.541 376 V N 1.438 121.408 119.914 0.092 0.000 2.901 376 V HA 0.172 4.292 4.120 0.000 0.000 0.307 376 V C 0.991 177.176 176.094 0.152 0.000 1.084 376 V CA 0.269 62.630 62.300 0.102 0.000 1.184 376 V CB 1.104 32.982 31.823 0.093 0.000 0.941 376 V HN 0.443 nan 8.190 nan 0.000 0.493 377 E N 3.216 123.471 120.200 0.091 0.000 2.290 377 E HA 0.364 4.714 4.350 0.000 0.000 0.277 377 E C -1.064 175.605 176.600 0.116 0.000 1.035 377 E CA 0.015 56.441 56.400 0.043 0.000 0.873 377 E CB 0.772 30.470 29.700 -0.003 0.000 1.029 377 E HN 0.641 nan 8.360 nan 0.000 0.419 378 Y N 0.634 120.941 120.300 0.012 0.000 2.669 378 Y HA 0.690 5.240 4.550 -0.000 0.000 0.335 378 Y C -0.717 175.192 175.900 0.015 0.000 1.116 378 Y CA -1.423 56.687 58.100 0.015 0.000 1.081 378 Y CB 1.270 39.738 38.460 0.013 0.000 1.297 378 Y HN 0.216 nan 8.280 nan 0.000 0.484 379 R N 0.701 121.367 120.500 0.276 0.000 2.807 379 R HA 0.823 5.163 4.340 0.000 0.000 0.276 379 R C -1.924 174.528 176.300 0.254 0.000 0.979 379 R CA -1.272 54.929 56.100 0.170 0.000 0.928 379 R CB 2.743 33.104 30.300 0.101 0.000 1.191 379 R HN 0.615 nan 8.270 nan 0.000 0.471 380 V N 0.906 120.922 119.914 0.170 0.000 2.577 380 V HA 0.573 4.693 4.120 0.000 0.000 0.303 380 V C -0.093 176.050 176.094 0.082 0.000 1.042 380 V CA -0.805 61.574 62.300 0.132 0.000 0.872 380 V CB 2.003 33.908 31.823 0.137 0.000 0.998 380 V HN 0.941 nan 8.190 nan 0.000 0.423 381 G N 3.479 112.324 108.800 0.075 0.000 2.416 381 G HA2 0.730 4.690 3.960 0.000 0.000 0.324 381 G HA3 0.730 4.690 3.960 0.000 0.000 0.324 381 G C -0.935 174.003 174.900 0.063 0.000 1.194 381 G CA -0.543 44.599 45.100 0.070 0.000 0.922 381 G HN 0.584 nan 8.290 nan 0.000 0.467 382 K N 0.676 121.113 120.400 0.062 0.000 2.469 382 K HA 0.558 4.878 4.320 0.000 0.000 0.254 382 K C -2.072 174.581 176.600 0.087 0.000 0.939 382 K CA -0.752 55.565 56.287 0.051 0.000 0.812 382 K CB 2.894 35.398 32.500 0.006 0.000 1.301 382 K HN 0.421 nan 8.250 nan 0.000 0.433 383 F N 4.032 123.919 119.950 -0.105 0.000 2.607 383 F HA 0.314 4.841 4.527 0.000 0.000 0.322 383 F C -2.583 173.062 175.800 -0.258 0.000 1.176 383 F CA -1.613 56.292 58.000 -0.158 0.000 0.977 383 F CB 1.956 40.849 39.000 -0.178 0.000 1.242 383 F HN 0.276 nan 8.300 nan 0.000 0.465 384 P HA 0.194 nan 4.420 nan 0.000 0.290 384 P C 0.223 177.350 177.300 -0.288 0.000 1.276 384 P CA -0.135 62.765 63.100 -0.333 0.000 0.808 384 P CB 1.060 32.580 31.700 -0.300 0.000 0.966 385 F N 0.964 120.946 119.950 0.054 0.000 2.641 385 F HA -0.034 4.493 4.527 0.000 0.000 0.298 385 F C 2.371 178.205 175.800 0.057 0.000 1.146 385 F CA 0.789 58.850 58.000 0.102 0.000 1.464 385 F CB -0.371 38.677 39.000 0.080 0.000 1.101 385 F HN 0.160 nan 8.300 nan 0.000 0.585 386 M N -0.754 118.905 119.600 0.098 0.000 2.549 386 M HA -0.007 4.473 4.480 0.000 0.000 0.260 386 M C 1.842 178.156 176.300 0.023 0.000 1.076 386 M CA 0.760 56.092 55.300 0.054 0.000 1.090 386 M CB -1.001 31.601 32.600 0.004 0.000 1.418 386 M HN 0.149 nan 8.290 nan 0.000 0.486 387 A N -0.320 122.490 122.820 -0.018 0.000 2.503 387 A HA 0.122 4.442 4.320 0.000 0.000 0.263 387 A C 0.577 178.300 177.584 0.232 0.000 1.258 387 A CA -0.335 51.729 52.037 0.046 0.000 0.936 387 A CB -0.238 18.687 19.000 -0.126 0.000 1.070 387 A HN 0.380 nan 8.150 nan 0.000 0.522 388 N N 0.678 119.522 118.700 0.240 0.000 2.406 388 N HA 0.127 4.867 4.740 0.000 0.000 0.251 388 N C 0.652 176.217 175.510 0.092 0.000 1.069 388 N CA 0.301 53.466 53.050 0.191 0.000 0.947 388 N CB 0.961 39.631 38.487 0.304 0.000 1.111 388 N HN 0.128 nan 8.380 nan 0.000 0.497 389 S N 3.783 119.479 115.700 -0.006 0.000 2.404 389 S HA -0.264 4.206 4.470 0.000 0.000 0.230 389 S C 1.714 176.336 174.600 0.036 0.000 1.046 389 S CA 1.551 59.757 58.200 0.009 0.000 1.135 389 S CB -0.266 62.916 63.200 -0.029 0.000 1.056 389 S HN 0.707 nan 8.310 nan 0.000 0.426 390 R N 1.755 122.253 120.500 -0.003 0.000 2.143 390 R HA -0.173 4.167 4.340 0.000 0.000 0.239 390 R C 2.271 178.615 176.300 0.073 0.000 1.126 390 R CA 2.266 58.389 56.100 0.038 0.000 0.927 390 R CB -1.290 29.023 30.300 0.022 0.000 0.860 390 R HN 0.350 nan 8.270 nan 0.000 0.433 391 A N 0.614 123.497 122.820 0.106 0.000 1.927 391 A HA -0.236 4.084 4.320 0.000 0.000 0.220 391 A C 2.028 179.675 177.584 0.105 0.000 1.185 391 A CA 2.103 54.209 52.037 0.115 0.000 0.639 391 A CB -0.566 18.555 19.000 0.201 0.000 0.820 391 A HN 0.291 nan 8.150 nan 0.000 0.451 392 K N -0.427 120.035 120.400 0.103 0.000 1.984 392 K HA -0.002 4.318 4.320 0.000 0.000 0.209 392 K C 2.280 178.928 176.600 0.081 0.000 1.046 392 K CA 1.362 57.701 56.287 0.087 0.000 0.934 392 K CB -1.162 31.385 32.500 0.078 0.000 0.717 392 K HN 0.443 nan 8.250 nan 0.000 0.438 393 A N 1.417 124.285 122.820 0.080 0.000 2.093 393 A HA -0.169 4.151 4.320 0.000 0.000 0.222 393 A C 1.971 179.616 177.584 0.101 0.000 1.162 393 A CA 1.355 53.441 52.037 0.082 0.000 0.655 393 A CB -0.438 18.611 19.000 0.082 0.000 0.805 393 A HN 0.171 nan 8.150 nan 0.000 0.461 394 I N -1.848 118.787 120.570 0.108 0.000 3.081 394 I HA 0.021 4.191 4.170 0.000 0.000 0.274 394 I C 0.482 176.714 176.117 0.192 0.000 1.178 394 I CA 1.076 62.463 61.300 0.145 0.000 1.460 394 I CB -0.885 37.175 38.000 0.101 0.000 1.137 394 I HN 0.427 nan 8.210 nan 0.000 0.443 395 D N 2.124 122.601 120.400 0.128 0.000 2.760 395 D HA -0.242 4.398 4.640 0.000 0.000 0.244 395 D C -0.168 176.208 176.300 0.126 0.000 1.096 395 D CA 0.346 54.411 54.000 0.109 0.000 0.716 395 D CB -1.505 39.340 40.800 0.074 0.000 1.075 395 D HN 0.357 nan 8.370 nan 0.000 0.434 396 N N -0.312 118.449 118.700 0.101 0.000 2.732 396 N HA 0.569 5.309 4.740 0.000 0.000 0.235 396 N C -0.377 175.164 175.510 0.051 0.000 1.466 396 N CA 0.296 53.393 53.050 0.078 0.000 0.751 396 N CB 0.611 39.142 38.487 0.073 0.000 1.317 396 N HN 0.206 nan 8.380 nan 0.000 0.525 397 A N 0.830 123.696 122.820 0.078 0.000 2.594 397 A HA 0.224 4.544 4.320 0.000 0.000 0.287 397 A C 0.507 178.175 177.584 0.141 0.000 1.227 397 A CA -0.354 51.757 52.037 0.123 0.000 0.952 397 A CB -0.021 19.061 19.000 0.137 0.000 1.161 397 A HN 0.481 nan 8.150 nan 0.000 0.524 398 E N 0.392 120.644 120.200 0.086 0.000 2.383 398 E HA 0.437 4.787 4.350 0.000 0.000 0.264 398 E C 0.548 177.237 176.600 0.149 0.000 1.050 398 E CA 0.936 57.395 56.400 0.097 0.000 0.896 398 E CB 0.578 30.315 29.700 0.063 0.000 0.982 398 E HN 0.821 nan 8.360 nan 0.000 0.424 399 G N 1.663 110.585 108.800 0.205 0.000 2.497 399 G HA2 0.049 4.009 3.960 0.000 0.000 0.686 399 G HA3 0.049 4.009 3.960 0.000 0.000 0.686 399 G C -1.098 174.064 174.900 0.436 0.000 1.288 399 G CA -0.394 44.898 45.100 0.320 0.000 0.899 399 G HN 0.780 nan 8.290 nan 0.000 0.608 400 L N -3.150 118.282 121.223 0.348 0.000 2.600 400 L HA 0.948 5.288 4.340 0.000 0.000 0.257 400 L C -0.881 176.055 176.870 0.111 0.000 1.048 400 L CA -1.441 53.459 54.840 0.100 0.000 0.869 400 L CB 1.717 43.791 42.059 0.025 0.000 1.482 400 L HN 0.833 nan 8.230 nan 0.000 0.408 401 V N 1.248 121.150 119.914 -0.020 0.000 2.555 401 V HA 0.578 4.698 4.120 0.000 0.000 0.302 401 V C -0.454 175.668 176.094 0.046 0.000 1.038 401 V CA -0.467 61.857 62.300 0.040 0.000 0.887 401 V CB 1.713 33.527 31.823 -0.014 0.000 0.991 401 V HN 0.783 nan 8.190 nan 0.000 0.434 402 K N 4.912 125.352 120.400 0.067 0.000 2.471 402 K HA 0.695 5.015 4.320 0.000 0.000 0.252 402 K C -1.712 174.929 176.600 0.068 0.000 0.938 402 K CA -0.552 55.765 56.287 0.050 0.000 0.796 402 K CB 1.727 34.237 32.500 0.017 0.000 1.161 402 K HN 0.652 nan 8.250 nan 0.000 0.425 403 I N 5.316 125.922 120.570 0.060 0.000 2.530 403 I HA 0.420 4.590 4.170 0.000 0.000 0.297 403 I C -0.395 175.755 176.117 0.054 0.000 1.011 403 I CA -1.099 60.242 61.300 0.068 0.000 1.107 403 I CB 1.931 39.973 38.000 0.069 0.000 1.285 403 I HN 0.513 nan 8.210 nan 0.000 0.436 404 I N 4.686 125.283 120.570 0.044 0.000 2.433 404 I HA 0.708 4.878 4.170 0.000 0.000 0.292 404 I C -0.157 175.987 176.117 0.045 0.000 1.001 404 I CA -0.293 61.018 61.300 0.017 0.000 1.119 404 I CB 1.897 39.854 38.000 -0.072 0.000 1.289 404 I HN 0.644 nan 8.210 nan 0.000 0.438 405 A N 5.037 127.912 122.820 0.091 0.000 2.566 405 A HA 0.581 4.901 4.320 0.000 0.000 0.292 405 A C -0.985 176.678 177.584 0.131 0.000 1.112 405 A CA -0.716 51.377 52.037 0.092 0.000 0.707 405 A CB 1.291 20.347 19.000 0.092 0.000 1.302 405 A HN 0.671 nan 8.150 nan 0.000 0.409 406 E N 0.974 121.235 120.200 0.100 0.000 2.324 406 E HA 0.070 4.420 4.350 0.000 0.000 0.271 406 E C 0.393 177.055 176.600 0.103 0.000 1.028 406 E CA -0.198 56.268 56.400 0.109 0.000 0.890 406 E CB 1.301 31.044 29.700 0.071 0.000 1.004 406 E HN 0.648 nan 8.360 nan 0.000 0.431 407 K N 3.217 123.681 120.400 0.106 0.000 2.063 407 K HA -0.261 4.059 4.320 0.000 0.000 0.208 407 K C 1.814 178.448 176.600 0.055 0.000 1.048 407 K CA 1.725 58.053 56.287 0.068 0.000 0.928 407 K CB 0.163 32.679 32.500 0.027 0.000 0.713 407 K HN 0.334 nan 8.250 nan 0.000 0.442 408 E N 0.003 120.233 120.200 0.049 0.000 2.015 408 E HA -0.145 4.205 4.350 0.000 0.000 0.191 408 E C 1.735 178.359 176.600 0.041 0.000 0.991 408 E CA 2.525 58.949 56.400 0.039 0.000 0.802 408 E CB -0.315 29.404 29.700 0.033 0.000 0.759 408 E HN 0.466 nan 8.360 nan 0.000 0.447 409 T N -2.881 111.698 114.554 0.042 0.000 3.035 409 T HA 0.071 4.421 4.350 0.000 0.000 0.259 409 T C 0.753 175.472 174.700 0.033 0.000 1.078 409 T CA 0.800 62.920 62.100 0.034 0.000 1.132 409 T CB -0.045 68.840 68.868 0.029 0.000 0.900 409 T HN 0.268 nan 8.240 nan 0.000 0.480 410 D N 0.442 120.871 120.400 0.048 0.000 2.981 410 D HA -0.169 4.471 4.640 0.000 0.000 0.203 410 D C 0.060 176.379 176.300 0.031 0.000 1.049 410 D CA 0.880 54.910 54.000 0.050 0.000 1.003 410 D CB -1.668 39.150 40.800 0.030 0.000 1.085 410 D HN 0.671 nan 8.370 nan 0.000 0.432 411 K N 0.934 121.352 120.400 0.031 0.000 2.448 411 K HA 0.208 4.528 4.320 0.000 0.000 0.278 411 K C 0.462 177.081 176.600 0.032 0.000 1.009 411 K CA -0.200 56.102 56.287 0.025 0.000 0.995 411 K CB 0.289 32.804 32.500 0.024 0.000 0.917 411 K HN 0.267 nan 8.250 nan 0.000 0.481 412 I N 6.101 126.687 120.570 0.027 0.000 2.496 412 I HA -0.065 4.105 4.170 0.000 0.000 0.285 412 I C 1.108 177.240 176.117 0.024 0.000 1.080 412 I CA -0.073 61.246 61.300 0.031 0.000 1.404 412 I CB 0.709 38.727 38.000 0.030 0.000 1.403 412 I HN 0.652 nan 8.210 nan 0.000 0.539 413 L N 5.141 126.378 121.223 0.024 0.000 2.425 413 L HA 0.419 4.759 4.340 0.000 0.000 0.215 413 L C 0.929 177.818 176.870 0.031 0.000 1.065 413 L CA 0.021 54.868 54.840 0.012 0.000 0.842 413 L CB 0.006 42.055 42.059 -0.017 0.000 1.033 413 L HN 0.767 nan 8.230 nan 0.000 0.474 414 G N -0.417 108.422 108.800 0.065 0.000 2.702 414 G HA2 0.512 4.472 3.960 0.000 0.000 0.296 414 G HA3 0.512 4.472 3.960 0.000 0.000 0.296 414 G C -1.992 173.017 174.900 0.182 0.000 1.463 414 G CA -0.289 44.897 45.100 0.143 0.000 0.890 414 G HN -0.290 nan 8.290 nan 0.000 0.534 415 V N 2.030 122.030 119.914 0.142 0.000 2.525 415 V HA 0.569 4.689 4.120 0.000 0.000 0.299 415 V C -1.067 175.126 176.094 0.165 0.000 1.034 415 V CA -0.817 61.577 62.300 0.156 0.000 0.863 415 V CB 1.699 33.550 31.823 0.048 0.000 0.999 415 V HN 0.835 nan 8.190 nan 0.000 0.423 416 H N 4.389 123.450 119.070 -0.015 0.000 2.538 416 H HA 0.741 5.297 4.556 0.000 0.000 0.353 416 H C -0.645 174.679 175.328 -0.008 0.000 1.109 416 H CA -0.659 55.372 56.048 -0.028 0.000 1.192 416 H CB 1.764 31.505 29.762 -0.035 0.000 1.555 416 H HN 0.497 nan 8.280 nan 0.000 0.518 417 I N 2.828 123.443 120.570 0.075 0.000 2.545 417 I HA 0.343 4.513 4.170 0.000 0.000 0.292 417 I C -0.697 175.440 176.117 0.033 0.000 1.040 417 I CA -0.661 60.692 61.300 0.089 0.000 1.068 417 I CB 2.061 40.120 38.000 0.099 0.000 1.251 417 I HN 0.396 nan 8.210 nan 0.000 0.424 418 M N 6.640 126.294 119.600 0.090 0.000 2.093 418 M HA 0.827 5.307 4.480 0.000 0.000 0.297 418 M C -1.392 174.970 176.300 0.104 0.000 0.938 418 M CA -0.034 55.286 55.300 0.033 0.000 0.920 418 M CB 1.513 34.144 32.600 0.052 0.000 1.517 418 M HN 0.824 nan 8.290 nan 0.000 0.427 419 A N 5.187 128.003 122.820 -0.006 0.000 2.452 419 A HA 0.807 5.127 4.320 0.000 0.000 0.294 419 A C -3.322 174.178 177.584 -0.141 0.000 1.010 419 A CA -0.899 51.069 52.037 -0.115 0.000 0.613 419 A CB 1.107 19.907 19.000 -0.333 0.000 1.363 419 A HN 0.520 nan 8.150 nan 0.000 0.463 420 P HA 0.399 nan 4.420 nan 0.000 0.288 420 P C -0.365 176.861 177.300 -0.124 0.000 1.267 420 P CA 0.237 63.258 63.100 -0.131 0.000 0.815 420 P CB 0.797 32.426 31.700 -0.118 0.000 0.989 421 N N 0.249 118.916 118.700 -0.056 0.000 2.782 421 N HA -0.210 4.530 4.740 0.000 0.000 0.251 421 N C 1.004 176.503 175.510 -0.018 0.000 1.101 421 N CA 1.285 54.324 53.050 -0.018 0.000 0.764 421 N CB -1.893 36.575 38.487 -0.031 0.000 1.122 421 N HN 0.541 nan 8.380 nan 0.000 0.561 422 A N -0.287 122.508 122.820 -0.041 0.000 2.066 422 A HA 0.209 4.529 4.320 0.000 0.000 0.218 422 A C 2.333 179.921 177.584 0.007 0.000 1.157 422 A CA 1.618 53.642 52.037 -0.021 0.000 0.670 422 A CB -0.617 18.353 19.000 -0.051 0.000 0.804 422 A HN 0.467 nan 8.150 nan 0.000 0.453 423 G N -0.699 108.117 108.800 0.027 0.000 2.535 423 G HA2 -0.125 3.835 3.960 0.000 0.000 0.218 423 G HA3 -0.125 3.835 3.960 0.000 0.000 0.218 423 G C 1.321 176.339 174.900 0.196 0.000 1.122 423 G CA 0.972 46.130 45.100 0.096 0.000 0.769 423 G HN 0.488 nan 8.290 nan 0.000 0.549 424 E N 0.058 120.349 120.200 0.152 0.000 2.132 424 E HA 0.126 4.476 4.350 0.000 0.000 0.193 424 E C 2.747 179.471 176.600 0.207 0.000 0.951 424 E CA -0.056 56.453 56.400 0.181 0.000 0.843 424 E CB -0.405 29.341 29.700 0.076 0.000 0.807 424 E HN 0.395 nan 8.360 nan 0.000 0.467 425 L N 1.269 122.568 121.223 0.126 0.000 2.043 425 L HA -0.135 4.205 4.340 0.000 0.000 0.212 425 L C 2.627 179.555 176.870 0.097 0.000 1.075 425 L CA 1.017 55.928 54.840 0.119 0.000 0.752 425 L CB -0.465 41.669 42.059 0.125 0.000 0.891 425 L HN 0.093 nan 8.230 nan 0.000 0.432 426 I N -0.643 119.952 120.570 0.042 0.000 2.657 426 I HA -0.326 3.844 4.170 0.000 0.000 0.261 426 I C 2.180 178.205 176.117 -0.154 0.000 1.212 426 I CA 1.157 62.417 61.300 -0.066 0.000 1.453 426 I CB -0.063 37.842 38.000 -0.157 0.000 1.092 426 I HN 0.342 nan 8.210 nan 0.000 0.452 427 H N 0.021 119.097 119.070 0.010 0.000 2.428 427 H HA -0.145 4.411 4.556 0.000 0.000 0.296 427 H C 2.102 177.444 175.328 0.025 0.000 1.062 427 H CA 1.423 57.476 56.048 0.009 0.000 1.350 427 H CB 0.028 29.793 29.762 0.005 0.000 1.403 427 H HN 0.394 nan 8.280 nan 0.000 0.533 428 E N 0.449 120.722 120.200 0.122 0.000 2.085 428 E HA -0.211 4.139 4.350 0.000 0.000 0.194 428 E C 2.234 178.875 176.600 0.068 0.000 0.994 428 E CA 1.006 57.466 56.400 0.099 0.000 0.801 428 E CB -0.046 29.722 29.700 0.113 0.000 0.743 428 E HN 0.503 nan 8.360 nan 0.000 0.453 429 A N 1.015 123.858 122.820 0.037 0.000 1.897 429 A HA 0.001 4.321 4.320 0.000 0.000 0.215 429 A C 2.374 179.952 177.584 -0.011 0.000 1.181 429 A CA 1.512 53.559 52.037 0.016 0.000 0.620 429 A CB -0.713 18.287 19.000 -0.000 0.000 0.821 429 A HN 0.403 nan 8.150 nan 0.000 0.443 430 A N 0.117 122.904 122.820 -0.056 0.000 1.865 430 A HA -0.186 4.134 4.320 0.000 0.000 0.217 430 A C 2.195 179.766 177.584 -0.021 0.000 1.191 430 A CA 1.691 53.680 52.037 -0.080 0.000 0.623 430 A CB -0.734 18.161 19.000 -0.174 0.000 0.826 430 A HN 0.681 nan 8.150 nan 0.000 0.444 431 I N -0.787 119.805 120.570 0.037 0.000 2.454 431 I HA -0.202 3.968 4.170 0.000 0.000 0.254 431 I C 2.464 178.661 176.117 0.133 0.000 1.156 431 I CA 1.288 62.642 61.300 0.090 0.000 1.433 431 I CB -0.090 37.993 38.000 0.139 0.000 1.082 431 I HN 0.327 nan 8.210 nan 0.000 0.432 432 A N 0.413 123.291 122.820 0.095 0.000 1.968 432 A HA -0.128 4.192 4.320 0.000 0.000 0.217 432 A C 2.241 179.867 177.584 0.070 0.000 1.169 432 A CA 1.282 53.380 52.037 0.103 0.000 0.638 432 A CB -0.630 18.411 19.000 0.068 0.000 0.812 432 A HN 0.577 nan 8.150 nan 0.000 0.446 433 L N -0.834 120.399 121.223 0.016 0.000 2.270 433 L HA -0.059 4.281 4.340 0.000 0.000 0.210 433 L C 2.399 179.220 176.870 -0.081 0.000 1.104 433 L CA 1.626 56.455 54.840 -0.018 0.000 0.804 433 L CB -0.122 41.919 42.059 -0.030 0.000 0.937 433 L HN 0.487 nan 8.230 nan 0.000 0.450 434 Q N -0.183 119.517 119.800 -0.166 0.000 2.364 434 Q HA -0.183 4.157 4.340 0.000 0.000 0.207 434 Q C 0.262 175.922 176.000 -0.567 0.000 0.970 434 Q CA 1.664 57.220 55.803 -0.411 0.000 0.888 434 Q CB -0.206 28.159 28.738 -0.622 0.000 0.951 434 Q HN 0.699 nan 8.270 nan 0.000 0.469 435 Y N 0.421 120.710 120.300 -0.019 0.000 2.734 435 Y HA 0.259 4.809 4.550 0.000 0.000 0.278 435 Y C -0.434 175.457 175.900 -0.016 0.000 1.108 435 Y CA -0.726 57.362 58.100 -0.020 0.000 1.211 435 Y CB 0.524 38.973 38.460 -0.019 0.000 1.182 435 Y HN 0.044 nan 8.280 nan 0.000 0.547 436 D N 0.337 120.778 120.400 0.069 0.000 2.737 436 D HA -0.211 4.429 4.640 0.000 0.000 0.233 436 D C 0.535 176.866 176.300 0.052 0.000 1.155 436 D CA 1.036 55.063 54.000 0.045 0.000 0.667 436 D CB -0.870 39.954 40.800 0.039 0.000 1.060 436 D HN 0.462 nan 8.370 nan 0.000 0.427 437 A N 0.112 122.970 122.820 0.063 0.000 2.272 437 A HA 0.661 4.981 4.320 0.000 0.000 0.275 437 A C 0.864 178.459 177.584 0.018 0.000 1.096 437 A CA 0.227 52.289 52.037 0.043 0.000 0.822 437 A CB 0.857 19.891 19.000 0.057 0.000 1.088 437 A HN 0.354 nan 8.150 nan 0.000 0.495 438 S N -0.569 115.126 115.700 -0.009 0.000 2.607 438 S HA 0.488 4.958 4.470 0.000 0.000 0.303 438 S C 0.885 175.449 174.600 -0.060 0.000 1.086 438 S CA 0.052 58.233 58.200 -0.031 0.000 0.995 438 S CB 1.418 64.581 63.200 -0.061 0.000 1.084 438 S HN 0.662 nan 8.310 nan 0.000 0.507 439 S N 1.034 116.704 115.700 -0.051 0.000 2.393 439 S HA -0.268 4.202 4.470 0.000 0.000 0.235 439 S C 1.706 176.189 174.600 -0.194 0.000 1.061 439 S CA 2.136 60.307 58.200 -0.049 0.000 1.129 439 S CB -0.821 62.405 63.200 0.044 0.000 1.011 439 S HN 0.919 nan 8.310 nan 0.000 0.436 440 E N 0.622 120.507 120.200 -0.524 0.000 2.130 440 E HA -0.227 4.123 4.350 0.000 0.000 0.196 440 E C 1.532 177.955 176.600 -0.296 0.000 0.998 440 E CA 1.472 57.400 56.400 -0.786 0.000 0.806 440 E CB -0.095 28.958 29.700 -1.078 0.000 0.738 440 E HN 0.410 nan 8.360 nan 0.000 0.459 441 D N 0.469 120.762 120.400 -0.179 0.000 2.104 441 D HA -0.196 4.444 4.640 0.000 0.000 0.194 441 D C 2.049 178.332 176.300 -0.027 0.000 0.994 441 D CA 1.181 55.133 54.000 -0.080 0.000 0.830 441 D CB -0.281 40.492 40.800 -0.046 0.000 0.959 441 D HN 0.340 nan 8.370 nan 0.000 0.452 442 I N 0.326 120.891 120.570 -0.008 0.000 2.546 442 I HA -0.161 4.009 4.170 0.000 0.000 0.255 442 I C 1.951 178.124 176.117 0.092 0.000 1.163 442 I CA 0.823 62.157 61.300 0.056 0.000 1.457 442 I CB 0.142 38.176 38.000 0.056 0.000 1.092 442 I HN -0.140 nan 8.210 nan 0.000 0.434 443 A N 0.311 123.150 122.820 0.031 0.000 2.123 443 A HA -0.076 4.244 4.320 0.000 0.000 0.214 443 A C 2.303 179.933 177.584 0.076 0.000 1.152 443 A CA 0.585 52.657 52.037 0.059 0.000 0.728 443 A CB -0.444 18.619 19.000 0.104 0.000 0.814 443 A HN 0.419 nan 8.150 nan 0.000 0.464 444 R N -0.525 120.000 120.500 0.041 0.000 2.193 444 R HA 0.068 4.408 4.340 0.000 0.000 0.213 444 R C -0.133 176.205 176.300 0.063 0.000 1.055 444 R CA 0.299 56.423 56.100 0.039 0.000 0.995 444 R CB -0.061 30.237 30.300 -0.002 0.000 0.893 444 R HN 0.298 nan 8.270 nan 0.000 0.459 445 V N 0.945 120.913 119.914 0.091 0.000 2.555 445 V HA -0.028 4.092 4.120 0.000 0.000 0.286 445 V C 0.405 176.566 176.094 0.113 0.000 1.044 445 V CA -0.664 61.671 62.300 0.058 0.000 1.026 445 V CB 1.015 32.835 31.823 -0.006 0.000 0.981 445 V HN 0.268 nan 8.190 nan 0.000 0.480 446 C N 6.547 125.863 119.300 0.027 0.000 2.576 446 C HA 0.404 4.864 4.460 0.000 0.000 0.401 446 C C 0.211 175.190 174.990 -0.018 0.000 1.314 446 C CA -0.265 58.795 59.018 0.071 0.000 1.855 446 C CB -1.422 26.338 27.740 0.034 0.000 2.537 446 C HN 0.917 nan 8.230 nan 0.000 0.578 447 H N 3.339 122.420 119.070 0.018 0.000 2.469 447 H HA 0.548 5.104 4.556 0.000 0.000 0.342 447 H C 0.413 175.758 175.328 0.030 0.000 1.115 447 H CA 0.267 56.324 56.048 0.014 0.000 1.204 447 H CB 1.377 31.136 29.762 -0.007 0.000 1.492 447 H HN 0.905 nan 8.280 nan 0.000 0.499 448 A N 3.004 125.888 122.820 0.108 0.000 2.524 448 A HA 0.087 4.407 4.320 0.000 0.000 0.250 448 A C -0.167 177.500 177.584 0.138 0.000 1.078 448 A CA 0.169 52.268 52.037 0.103 0.000 0.761 448 A CB -0.378 18.661 19.000 0.065 0.000 1.012 448 A HN 0.745 nan 8.150 nan 0.000 0.500 449 H N 4.256 123.353 119.070 0.045 0.000 2.458 449 H HA 0.576 5.132 4.556 0.000 0.000 0.330 449 H C -2.418 172.927 175.328 0.029 0.000 1.111 449 H CA -1.967 54.100 56.048 0.032 0.000 1.245 449 H CB 1.552 31.328 29.762 0.024 0.000 1.456 449 H HN 0.537 nan 8.280 nan 0.000 0.488 450 P HA 0.236 nan 4.420 nan 0.000 0.303 450 P C -1.150 176.138 177.300 -0.019 0.000 1.370 450 P CA -0.551 62.534 63.100 -0.025 0.000 0.854 450 P CB 1.315 33.092 31.700 0.128 0.000 0.946 451 T N -0.327 114.185 114.554 -0.071 0.000 2.903 451 T HA 0.308 4.658 4.350 0.000 0.000 0.299 451 T C 1.208 175.926 174.700 0.031 0.000 1.093 451 T CA -0.853 61.252 62.100 0.009 0.000 1.002 451 T CB 1.121 70.016 68.868 0.047 0.000 1.127 451 T HN 0.007 nan 8.240 nan 0.000 0.488 452 M N 1.337 120.986 119.600 0.082 0.000 2.346 452 M HA -0.036 4.444 4.480 0.000 0.000 0.263 452 M C 2.235 178.672 176.300 0.228 0.000 1.064 452 M CA 1.010 56.425 55.300 0.191 0.000 1.083 452 M CB -1.655 31.001 32.600 0.093 0.000 1.399 452 M HN 0.773 nan 8.290 nan 0.000 0.435 453 S N 0.436 116.219 115.700 0.138 0.000 2.399 453 S HA -0.135 4.335 4.470 0.000 0.000 0.231 453 S C 1.718 176.344 174.600 0.044 0.000 1.022 453 S CA 0.974 59.263 58.200 0.149 0.000 0.983 453 S CB -0.188 63.133 63.200 0.202 0.000 0.803 453 S HN 0.540 nan 8.310 nan 0.000 0.480 454 E N 1.377 121.549 120.200 -0.047 0.000 2.130 454 E HA -0.186 4.164 4.350 0.000 0.000 0.196 454 E C 2.369 178.728 176.600 -0.403 0.000 0.998 454 E CA 1.028 57.276 56.400 -0.253 0.000 0.806 454 E CB -0.304 29.238 29.700 -0.263 0.000 0.738 454 E HN 0.538 nan 8.360 nan 0.000 0.459 455 A N 1.431 124.065 122.820 -0.311 0.000 1.917 455 A HA -0.231 4.089 4.320 0.000 0.000 0.219 455 A C 2.177 179.542 177.584 -0.364 0.000 1.182 455 A CA 1.406 53.161 52.037 -0.471 0.000 0.633 455 A CB -0.707 18.017 19.000 -0.460 0.000 0.819 455 A HN 0.183 nan 8.150 nan 0.000 0.448 456 I N -0.819 119.643 120.570 -0.179 0.000 2.286 456 I HA -0.256 3.914 4.170 0.000 0.000 0.248 456 I C 2.548 178.546 176.117 -0.199 0.000 1.115 456 I CA 1.823 63.059 61.300 -0.107 0.000 1.392 456 I CB -0.304 37.702 38.000 0.010 0.000 1.065 456 I HN 0.412 nan 8.210 nan 0.000 0.418 457 K N 0.895 121.058 120.400 -0.396 0.000 2.057 457 K HA -0.195 4.125 4.320 0.000 0.000 0.207 457 K C 2.030 178.449 176.600 -0.303 0.000 1.049 457 K CA 1.250 57.265 56.287 -0.454 0.000 0.931 457 K CB 0.117 32.131 32.500 -0.809 0.000 0.714 457 K HN 0.194 nan 8.250 nan 0.000 0.440 458 E N 0.581 120.504 120.200 -0.461 0.000 2.012 458 E HA -0.196 4.154 4.350 0.000 0.000 0.197 458 E C 2.037 178.546 176.600 -0.152 0.000 1.007 458 E CA 1.344 57.456 56.400 -0.480 0.000 0.816 458 E CB -0.576 28.218 29.700 -1.510 0.000 0.762 458 E HN 0.418 nan 8.360 nan 0.000 0.451 459 A N 1.521 124.288 122.820 -0.089 0.000 2.054 459 A HA -0.241 4.079 4.320 0.000 0.000 0.223 459 A C 2.337 179.951 177.584 0.049 0.000 1.169 459 A CA 2.464 54.533 52.037 0.053 0.000 0.655 459 A CB -0.594 18.433 19.000 0.045 0.000 0.812 459 A HN 0.304 nan 8.150 nan 0.000 0.462 460 A N -0.580 122.252 122.820 0.020 0.000 1.832 460 A HA -0.029 4.291 4.320 0.000 0.000 0.214 460 A C 2.208 179.893 177.584 0.168 0.000 1.204 460 A CA 1.629 53.714 52.037 0.078 0.000 0.606 460 A CB -0.633 18.395 19.000 0.048 0.000 0.849 460 A HN 0.497 nan 8.150 nan 0.000 0.445 461 M N -0.044 119.645 119.600 0.149 0.000 2.103 461 M HA -0.269 4.211 4.480 0.000 0.000 0.255 461 M C 2.322 178.647 176.300 0.042 0.000 1.074 461 M CA 1.785 57.185 55.300 0.166 0.000 1.090 461 M CB -0.621 32.016 32.600 0.063 0.000 1.325 461 M HN 0.469 nan 8.290 nan 0.000 0.403 462 A N -0.538 122.316 122.820 0.057 0.000 2.234 462 A HA -0.116 4.204 4.320 0.000 0.000 0.216 462 A C 2.038 179.653 177.584 0.051 0.000 1.167 462 A CA 1.920 53.986 52.037 0.048 0.000 0.698 462 A CB -0.838 18.217 19.000 0.092 0.000 0.779 462 A HN 0.527 nan 8.150 nan 0.000 0.475 463 T N -1.317 113.299 114.554 0.103 0.000 2.837 463 T HA 0.020 4.370 4.350 0.000 0.000 0.242 463 T C 1.798 176.581 174.700 0.139 0.000 1.044 463 T CA 1.440 63.619 62.100 0.132 0.000 1.202 463 T CB -0.481 68.488 68.868 0.168 0.000 0.905 463 T HN 0.747 nan 8.240 nan 0.000 0.413 464 Y N 1.321 121.636 120.300 0.026 0.000 2.457 464 Y HA 0.276 4.826 4.550 0.000 0.000 0.292 464 Y C 1.236 177.145 175.900 0.015 0.000 1.125 464 Y CA 0.636 58.749 58.100 0.021 0.000 1.254 464 Y CB -0.343 38.130 38.460 0.021 0.000 1.012 464 Y HN 0.224 nan 8.280 nan 0.000 0.555 465 D N -0.191 119.726 120.400 -0.805 0.000 3.604 465 D HA 0.281 4.921 4.640 0.000 0.000 0.169 465 D C -1.230 174.884 176.300 -0.311 0.000 1.155 465 D CA -0.410 53.195 54.000 -0.658 0.000 1.422 465 D CB 0.693 40.896 40.800 -0.995 0.000 1.132 465 D HN 0.024 nan 8.370 nan 0.000 0.254 466 K N -0.341 119.908 120.400 -0.253 0.000 2.525 466 K HA 0.493 4.813 4.320 0.000 0.000 0.254 466 K C -2.838 173.718 176.600 -0.073 0.000 0.934 466 K CA -1.696 54.521 56.287 -0.116 0.000 0.802 466 K CB 2.013 34.458 32.500 -0.092 0.000 1.295 466 K HN 0.025 nan 8.250 nan 0.000 0.433 467 P HA 0.096 nan 4.420 nan 0.000 0.270 467 P C -0.045 177.266 177.300 0.018 0.000 1.227 467 P CA -0.064 63.067 63.100 0.052 0.000 0.788 467 P CB 0.500 32.297 31.700 0.160 0.000 0.926 468 I N -0.005 120.572 120.570 0.012 0.000 4.082 468 I HA 0.083 4.253 4.170 0.000 0.000 0.337 468 I C 0.471 176.387 176.117 -0.336 0.000 1.352 468 I CA 0.350 61.560 61.300 -0.150 0.000 1.097 468 I CB -0.127 37.757 38.000 -0.192 0.000 1.048 468 I HN 0.420 nan 8.210 nan 0.000 0.393 469 H N -0.597 118.563 119.070 0.151 0.000 2.885 469 H HA 0.452 5.008 4.556 0.000 0.000 0.254 469 H C -0.481 174.964 175.328 0.194 0.000 1.185 469 H CA -0.108 56.058 56.048 0.197 0.000 1.029 469 H CB 1.133 31.050 29.762 0.258 0.000 1.743 469 H HN 0.054 nan 8.280 nan 0.000 0.632 470 I N 0.000 120.692 120.570 0.203 0.000 2.984 470 I HA 0.000 4.170 4.170 0.000 0.000 0.288 470 I CA 0.000 61.333 61.300 0.055 0.000 1.566 470 I CB 0.000 37.948 38.000 -0.087 0.000 1.214 470 I HN 0.000 nan 8.210 nan 0.000 0.494