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 3ggp_1_D DATA FIRST_RESID 26 DATA SEQUENCE KSLSMQNVLI VGVGFMGGSF AKSLRRSGFK GKIYGYDINP ESISKAVDLG DATA SEQUENCE IIDEGTTSIA KVEDFSPDFV MLSSPVRTFR EIAKKLSYIL SEDATVTDQG DATA SEQUENCE SVKGKLVYDL ENILGKRFVG GHPIAGTEKS GVEYSLDNLY EGKKVILTPT DATA SEQUENCE KKTDKKRLKL VKRVWEDVGG VVEYMSPELH DYVFGVVSHL PHAVAFALVD DATA SEQUENCE TLIHMSTPEV DLFKYPGGGF KDFTRIAKSD PIMWRDIFLE NKENVMKAIE DATA SEQUENCE GFEKSLNHLK ELIVREAEEE LVEYLKEVKI KRMEID 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 26 K HA 0.000 nan 4.320 nan 0.000 0.191 26 K C 0.000 176.594 176.600 -0.010 0.000 0.988 26 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 26 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 27 S N 2.188 117.885 115.700 -0.005 0.000 2.954 27 S HA 0.223 4.671 4.470 -0.037 0.000 0.234 27 S C -0.049 174.553 174.600 0.002 0.000 0.978 27 S CA 0.191 58.391 58.200 -0.001 0.000 1.045 27 S CB -0.747 62.454 63.200 0.002 0.000 0.807 27 S HN 0.131 nan 8.310 nan 0.000 0.508 28 L N 2.724 123.947 121.223 0.000 0.000 2.319 28 L HA 0.471 4.788 4.340 -0.037 0.000 0.280 28 L C 0.413 177.297 176.870 0.022 0.000 1.099 28 L CA -0.244 54.600 54.840 0.007 0.000 0.828 28 L CB 0.608 42.671 42.059 0.005 0.000 1.150 28 L HN 0.262 nan 8.230 nan 0.000 0.442 29 S N 5.229 120.947 115.700 0.030 0.000 2.635 29 S HA 0.257 4.705 4.470 -0.037 0.000 0.327 29 S C -0.829 173.800 174.600 0.047 0.000 0.917 29 S CA -0.847 57.382 58.200 0.049 0.000 0.827 29 S CB 0.535 63.756 63.200 0.035 0.000 1.065 29 S HN 0.735 nan 8.310 nan 0.000 0.474 30 M N 4.065 123.705 119.600 0.067 0.000 4.005 30 M HA -0.177 4.281 4.480 -0.037 0.000 0.157 30 M C 0.619 177.033 176.300 0.190 0.000 1.526 30 M CA 1.172 56.521 55.300 0.081 0.000 1.084 30 M CB -0.570 31.992 32.600 -0.063 0.000 1.343 30 M HN 0.959 nan 8.290 nan 0.000 0.240 31 Q N 0.989 120.906 119.800 0.195 0.000 2.471 31 Q HA 0.282 4.599 4.340 -0.037 0.000 0.259 31 Q C -0.310 175.845 176.000 0.259 0.000 0.850 31 Q CA 0.135 56.060 55.803 0.203 0.000 0.981 31 Q CB 0.482 29.279 28.738 0.098 0.000 1.180 31 Q HN 0.706 nan 8.270 nan 0.000 0.571 32 N N 1.662 120.512 118.700 0.250 0.000 2.564 32 N HA 0.359 5.077 4.740 -0.037 0.000 0.248 32 N C -1.418 174.267 175.510 0.292 0.000 0.986 32 N CA -0.166 53.059 53.050 0.291 0.000 0.921 32 N CB 2.472 41.157 38.487 0.330 0.000 1.136 32 N HN -0.042 nan 8.380 nan 0.000 0.509 33 V N 2.845 122.912 119.914 0.255 0.000 2.432 33 V HA 0.276 4.373 4.120 -0.037 0.000 0.275 33 V C -0.014 176.230 176.094 0.249 0.000 1.043 33 V CA -0.703 61.715 62.300 0.197 0.000 0.925 33 V CB 1.445 33.245 31.823 -0.038 0.000 0.985 33 V HN 0.401 nan 8.190 nan 0.000 0.466 34 L N 7.549 128.928 121.223 0.261 0.000 2.280 34 L HA 0.625 4.943 4.340 -0.037 0.000 0.287 34 L C -0.464 176.528 176.870 0.203 0.000 1.023 34 L CA -0.140 54.854 54.840 0.256 0.000 0.819 34 L CB 1.250 43.449 42.059 0.232 0.000 1.212 34 L HN 0.666 nan 8.230 nan 0.000 0.420 35 I N 6.012 126.706 120.570 0.206 0.000 2.315 35 I HA 0.470 4.618 4.170 -0.037 0.000 0.291 35 I C -0.991 175.237 176.117 0.185 0.000 1.006 35 I CA -0.085 61.320 61.300 0.175 0.000 1.265 35 I CB 1.289 39.400 38.000 0.186 0.000 1.387 35 I HN 0.351 nan 8.210 nan 0.000 0.475 36 V N 7.889 127.895 119.914 0.152 0.000 2.383 36 V HA 0.714 4.812 4.120 -0.037 0.000 0.275 36 V C 0.657 176.833 176.094 0.136 0.000 1.036 36 V CA 0.117 62.540 62.300 0.205 0.000 0.889 36 V CB 0.324 32.254 31.823 0.179 0.000 0.985 36 V HN 1.176 nan 8.190 nan 0.000 0.459 37 G N 4.029 112.876 108.800 0.078 0.000 3.316 37 G HA2 -0.047 3.891 3.960 -0.037 0.000 0.445 37 G HA3 -0.047 3.891 3.960 -0.037 0.000 0.445 37 G C -0.424 174.521 174.900 0.074 0.000 1.002 37 G CA -0.222 44.907 45.100 0.049 0.000 0.818 37 G HN 1.816 nan 8.290 nan 0.000 0.404 38 V N 2.344 122.288 119.914 0.050 0.000 2.154 38 V HA 0.829 4.926 4.120 -0.037 0.000 0.265 38 V C 0.927 177.077 176.094 0.093 0.000 1.293 38 V CA 0.805 63.152 62.300 0.079 0.000 1.205 38 V CB 0.408 32.274 31.823 0.071 0.000 1.306 38 V HN 1.616 nan 8.190 nan 0.000 0.479 39 G N 1.401 110.274 108.800 0.121 0.000 3.008 39 G HA2 0.395 4.332 3.960 -0.037 0.000 0.181 39 G HA3 0.395 4.332 3.960 -0.037 0.000 0.181 39 G C 0.070 175.107 174.900 0.228 0.000 1.309 39 G CA -0.323 44.876 45.100 0.165 0.000 1.009 39 G HN 0.350 nan 8.290 nan 0.000 0.584 40 F N 0.248 120.261 119.950 0.104 0.000 2.065 40 F HA -0.101 4.405 4.527 -0.035 0.000 0.298 40 F C 2.606 178.487 175.800 0.136 0.000 1.112 40 F CA 2.021 60.091 58.000 0.117 0.000 1.212 40 F CB 0.004 39.054 39.000 0.082 0.000 0.975 40 F HN 0.025 nan 8.300 nan 0.000 0.476 41 M N 0.099 119.714 119.600 0.025 0.000 2.193 41 M HA 0.053 4.511 4.480 -0.037 0.000 0.265 41 M C 2.627 179.000 176.300 0.123 0.000 1.071 41 M CA 1.381 56.674 55.300 -0.012 0.000 1.140 41 M CB -2.261 30.438 32.600 0.164 0.000 1.369 41 M HN 0.277 nan 8.290 nan 0.000 0.423 42 G N 0.047 108.933 108.800 0.144 0.000 2.446 42 G HA2 -0.152 3.786 3.960 -0.037 0.000 0.217 42 G HA3 -0.152 3.786 3.960 -0.037 0.000 0.217 42 G C 1.577 176.579 174.900 0.170 0.000 1.168 42 G CA 1.157 46.360 45.100 0.172 0.000 0.771 42 G HN 0.541 nan 8.290 nan 0.000 0.551 43 G N 0.594 109.457 108.800 0.106 0.000 2.421 43 G HA2 -0.143 3.795 3.960 -0.037 0.000 0.216 43 G HA3 -0.143 3.795 3.960 -0.037 0.000 0.216 43 G C 2.146 177.072 174.900 0.043 0.000 1.171 43 G CA 1.454 46.598 45.100 0.073 0.000 0.775 43 G HN 0.418 nan 8.290 nan 0.000 0.543 44 S N 0.432 116.113 115.700 -0.031 0.000 2.365 44 S HA -0.160 4.288 4.470 -0.037 0.000 0.225 44 S C 1.920 176.641 174.600 0.202 0.000 1.039 44 S CA 1.392 59.566 58.200 -0.043 0.000 1.033 44 S CB -0.421 62.581 63.200 -0.330 0.000 0.887 44 S HN 0.398 nan 8.310 nan 0.000 0.447 45 F N 2.604 122.682 119.950 0.213 0.000 2.075 45 F HA -0.073 4.432 4.527 -0.037 0.000 0.297 45 F C 2.370 178.161 175.800 -0.015 0.000 1.113 45 F CA 0.917 58.999 58.000 0.137 0.000 1.218 45 F CB -1.014 37.983 39.000 -0.005 0.000 0.984 45 F HN 0.163 nan 8.300 nan 0.000 0.472 46 A N 0.534 123.363 122.820 0.014 0.000 1.881 46 A HA -0.332 3.966 4.320 -0.037 0.000 0.219 46 A C 2.288 179.786 177.584 -0.142 0.000 1.215 46 A CA 2.571 54.557 52.037 -0.086 0.000 0.648 46 A CB -1.034 17.983 19.000 0.029 0.000 0.832 46 A HN 0.494 nan 8.150 nan 0.000 0.455 47 K N -0.403 119.957 120.400 -0.066 0.000 2.097 47 K HA -0.077 4.220 4.320 -0.037 0.000 0.206 47 K C 2.362 178.912 176.600 -0.084 0.000 1.049 47 K CA 1.493 57.746 56.287 -0.056 0.000 0.933 47 K CB -0.174 32.312 32.500 -0.023 0.000 0.717 47 K HN 0.477 nan 8.250 nan 0.000 0.442 48 S N 1.268 116.907 115.700 -0.101 0.000 2.402 48 S HA -0.044 4.404 4.470 -0.037 0.000 0.229 48 S C 1.821 176.282 174.600 -0.230 0.000 1.021 48 S CA 0.702 58.840 58.200 -0.103 0.000 0.974 48 S CB -0.111 63.107 63.200 0.031 0.000 0.800 48 S HN 0.204 nan 8.310 nan 0.000 0.484 49 L N 0.823 121.793 121.223 -0.422 0.000 1.994 49 L HA -0.153 4.165 4.340 -0.037 0.000 0.208 49 L C 2.806 179.597 176.870 -0.132 0.000 1.071 49 L CA 1.399 55.971 54.840 -0.446 0.000 0.745 49 L CB -0.342 41.306 42.059 -0.685 0.000 0.892 49 L HN 0.215 nan 8.230 nan 0.000 0.431 50 R N 0.355 120.807 120.500 -0.080 0.000 2.097 50 R HA -0.230 4.088 4.340 -0.037 0.000 0.236 50 R C 2.363 178.638 176.300 -0.041 0.000 1.135 50 R CA 1.976 58.062 56.100 -0.024 0.000 0.934 50 R CB -0.676 29.602 30.300 -0.037 0.000 0.846 50 R HN 0.193 nan 8.270 nan 0.000 0.431 51 R N 0.045 120.513 120.500 -0.054 0.000 2.119 51 R HA -0.133 4.185 4.340 -0.037 0.000 0.246 51 R C 1.704 177.980 176.300 -0.040 0.000 1.146 51 R CA 2.181 58.256 56.100 -0.041 0.000 0.962 51 R CB -0.479 29.802 30.300 -0.032 0.000 0.863 51 R HN 0.438 nan 8.270 nan 0.000 0.442 52 S N -0.828 114.838 115.700 -0.057 0.000 2.660 52 S HA 0.099 4.547 4.470 -0.037 0.000 0.228 52 S C 0.920 175.499 174.600 -0.034 0.000 0.966 52 S CA 0.407 58.577 58.200 -0.050 0.000 0.940 52 S CB 0.147 63.299 63.200 -0.080 0.000 0.773 52 S HN 0.664 nan 8.310 nan 0.000 0.535 53 G N 1.114 109.898 108.800 -0.026 0.000 2.291 53 G HA2 -0.258 3.680 3.960 -0.037 0.000 0.271 53 G HA3 -0.258 3.680 3.960 -0.037 0.000 0.271 53 G C -0.386 174.515 174.900 0.002 0.000 1.099 53 G CA -0.142 44.942 45.100 -0.028 0.000 0.919 53 G HN 0.641 nan 8.290 nan 0.000 0.496 54 F N 0.554 120.412 119.950 -0.154 0.000 2.456 54 F HA 0.628 5.133 4.527 -0.037 0.000 0.358 54 F C 1.103 176.818 175.800 -0.141 0.000 1.095 54 F CA -1.051 56.847 58.000 -0.170 0.000 1.216 54 F CB 0.956 39.819 39.000 -0.229 0.000 1.125 54 F HN -0.051 nan 8.300 nan 0.000 0.549 55 K N 4.038 123.989 120.400 -0.749 0.000 2.335 55 K HA 0.240 4.538 4.320 -0.037 0.000 0.195 55 K C 1.044 177.147 176.600 -0.828 0.000 1.058 55 K CA 0.576 56.492 56.287 -0.618 0.000 0.988 55 K CB -0.067 32.232 32.500 -0.335 0.000 0.880 55 K HN 0.788 nan 8.250 nan 0.000 0.513 56 G N 1.317 109.263 108.800 -1.423 0.000 2.516 56 G HA2 0.135 4.073 3.960 -0.037 0.000 0.276 56 G HA3 0.135 4.073 3.960 -0.037 0.000 0.276 56 G C -0.342 174.157 174.900 -0.667 0.000 1.390 56 G CA -0.434 44.142 45.100 -0.873 0.000 1.050 56 G HN -0.012 nan 8.290 nan 0.000 0.519 57 K N -0.799 119.440 120.400 -0.268 0.000 2.118 57 K HA 0.428 4.726 4.320 -0.037 0.000 0.264 57 K C -0.714 175.774 176.600 -0.187 0.000 1.000 57 K CA -0.070 56.026 56.287 -0.320 0.000 0.929 57 K CB 1.607 33.805 32.500 -0.504 0.000 1.021 57 K HN 0.196 nan 8.250 nan 0.000 0.463 58 I N 3.267 123.615 120.570 -0.371 0.000 2.448 58 I HA 0.196 4.344 4.170 -0.037 0.000 0.281 58 I C -1.155 174.734 176.117 -0.380 0.000 1.027 58 I CA -0.752 60.431 61.300 -0.195 0.000 1.111 58 I CB 0.709 38.686 38.000 -0.038 0.000 1.236 58 I HN 0.449 nan 8.210 nan 0.000 0.452 59 Y N 3.694 123.948 120.300 -0.077 0.000 2.376 59 Y HA 0.677 5.204 4.550 -0.037 0.000 0.325 59 Y C 0.905 176.812 175.900 0.012 0.000 1.199 59 Y CA -0.732 57.255 58.100 -0.188 0.000 1.206 59 Y CB 1.720 39.904 38.460 -0.459 0.000 1.229 59 Y HN 0.468 nan 8.280 nan 0.000 0.480 60 G N 0.988 109.932 108.800 0.240 0.000 2.461 60 G HA2 0.429 4.367 3.960 -0.037 0.000 0.323 60 G HA3 0.429 4.367 3.960 -0.037 0.000 0.323 60 G C -2.342 172.761 174.900 0.338 0.000 1.229 60 G CA -0.527 44.715 45.100 0.237 0.000 0.941 60 G HN 0.521 nan 8.290 nan 0.000 0.477 61 Y N 1.936 122.342 120.300 0.177 0.000 2.331 61 Y HA 0.642 5.170 4.550 -0.037 0.000 0.334 61 Y C -1.074 174.892 175.900 0.110 0.000 0.960 61 Y CA -1.267 56.922 58.100 0.148 0.000 1.130 61 Y CB 2.056 40.593 38.460 0.127 0.000 1.164 61 Y HN 0.475 nan 8.280 nan 0.000 0.458 62 D N 5.342 125.318 120.400 -0.707 0.000 2.753 62 D HA 0.200 4.818 4.640 -0.037 0.000 0.224 62 D C 0.798 176.760 176.300 -0.563 0.000 1.213 62 D CA -0.387 53.239 54.000 -0.623 0.000 0.833 62 D CB 1.849 42.523 40.800 -0.210 0.000 1.607 62 D HN 0.744 nan 8.370 nan 0.000 0.463 63 I N -0.174 120.163 120.570 -0.388 0.000 2.676 63 I HA 0.054 4.202 4.170 -0.037 0.000 0.259 63 I C 0.713 176.784 176.117 -0.078 0.000 1.194 63 I CA 0.443 61.648 61.300 -0.159 0.000 1.473 63 I CB -0.151 37.806 38.000 -0.072 0.000 1.096 63 I HN -0.012 nan 8.210 nan 0.000 0.443 64 N N 2.596 121.249 118.700 -0.079 0.000 2.439 64 N HA 0.250 4.968 4.740 -0.037 0.000 0.249 64 N C -1.707 173.792 175.510 -0.018 0.000 1.003 64 N CA -2.774 50.258 53.050 -0.031 0.000 0.942 64 N CB 1.169 39.647 38.487 -0.014 0.000 1.115 64 N HN -0.042 nan 8.380 nan 0.000 0.505 65 P HA -0.113 nan 4.420 nan 0.000 0.223 65 P C 0.768 178.082 177.300 0.023 0.000 1.151 65 P CA 0.875 63.985 63.100 0.018 0.000 0.787 65 P CB 0.569 32.283 31.700 0.024 0.000 0.788 66 E N 0.097 120.309 120.200 0.021 0.000 2.107 66 E HA -0.081 4.247 4.350 -0.037 0.000 0.191 66 E C 1.840 178.458 176.600 0.031 0.000 0.982 66 E CA 0.792 57.208 56.400 0.026 0.000 0.809 66 E CB 0.004 29.719 29.700 0.026 0.000 0.756 66 E HN 0.108 nan 8.360 nan 0.000 0.459 67 S N 0.684 116.400 115.700 0.027 0.000 2.356 67 S HA -0.145 4.302 4.470 -0.037 0.000 0.223 67 S C 1.950 176.573 174.600 0.038 0.000 1.032 67 S CA 0.967 59.187 58.200 0.034 0.000 1.005 67 S CB -0.193 63.020 63.200 0.021 0.000 0.867 67 S HN 0.220 nan 8.310 nan 0.000 0.449 68 I N 1.957 122.547 120.570 0.033 0.000 2.151 68 I HA -0.246 3.902 4.170 -0.037 0.000 0.243 68 I C 2.748 178.896 176.117 0.052 0.000 1.080 68 I CA 1.609 62.940 61.300 0.052 0.000 1.339 68 I CB -0.449 37.589 38.000 0.062 0.000 1.039 68 I HN 0.382 nan 8.210 nan 0.000 0.409 69 S N 0.393 116.119 115.700 0.044 0.000 2.357 69 S HA -0.182 4.266 4.470 -0.037 0.000 0.221 69 S C 2.053 176.672 174.600 0.032 0.000 1.031 69 S CA 0.870 59.094 58.200 0.039 0.000 0.982 69 S CB -0.428 62.793 63.200 0.034 0.000 0.853 69 S HN 0.321 nan 8.310 nan 0.000 0.458 70 K N 1.615 122.035 120.400 0.032 0.000 2.020 70 K HA -0.087 4.210 4.320 -0.037 0.000 0.212 70 K C 2.569 179.186 176.600 0.029 0.000 1.050 70 K CA 1.564 57.869 56.287 0.029 0.000 0.929 70 K CB -0.684 31.838 32.500 0.036 0.000 0.714 70 K HN 0.536 nan 8.250 nan 0.000 0.443 71 A N 0.821 123.664 122.820 0.038 0.000 1.930 71 A HA -0.108 4.190 4.320 -0.037 0.000 0.217 71 A C 2.367 179.966 177.584 0.025 0.000 1.175 71 A CA 1.276 53.335 52.037 0.037 0.000 0.627 71 A CB -0.617 18.413 19.000 0.049 0.000 0.815 71 A HN 0.102 nan 8.150 nan 0.000 0.443 72 V N 0.625 120.556 119.914 0.029 0.000 2.255 72 V HA -0.276 3.822 4.120 -0.037 0.000 0.247 72 V C 2.178 178.280 176.094 0.012 0.000 1.051 72 V CA 2.602 64.916 62.300 0.022 0.000 1.018 72 V CB -0.729 31.116 31.823 0.036 0.000 0.641 72 V HN 0.535 nan 8.190 nan 0.000 0.445 73 D N -0.397 120.011 120.400 0.014 0.000 2.178 73 D HA -0.062 4.555 4.640 -0.037 0.000 0.202 73 D C 1.859 178.160 176.300 0.001 0.000 0.974 73 D CA 0.900 54.905 54.000 0.008 0.000 0.841 73 D CB -0.163 40.642 40.800 0.009 0.000 0.953 73 D HN 0.327 nan 8.370 nan 0.000 0.478 74 L N -0.365 120.860 121.223 0.003 0.000 2.610 74 L HA 0.129 4.447 4.340 -0.037 0.000 0.232 74 L C 1.087 177.953 176.870 -0.006 0.000 1.149 74 L CA 0.303 55.142 54.840 -0.002 0.000 0.872 74 L CB -0.405 41.656 42.059 0.003 0.000 0.992 74 L HN 0.133 nan 8.230 nan 0.000 0.447 75 G N 0.632 109.427 108.800 -0.008 0.000 2.246 75 G HA2 -0.287 3.651 3.960 -0.037 0.000 0.273 75 G HA3 -0.287 3.651 3.960 -0.037 0.000 0.273 75 G C 0.645 175.533 174.900 -0.019 0.000 1.055 75 G CA 0.470 45.559 45.100 -0.018 0.000 0.851 75 G HN 0.446 nan 8.290 nan 0.000 0.500 76 I N -0.614 119.951 120.570 -0.009 0.000 3.081 76 I HA 0.275 4.423 4.170 -0.037 0.000 0.274 76 I C 1.353 177.463 176.117 -0.012 0.000 1.178 76 I CA 0.802 62.099 61.300 -0.005 0.000 1.460 76 I CB 0.058 38.067 38.000 0.015 0.000 1.137 76 I HN 0.455 nan 8.210 nan 0.000 0.443 77 I N -2.943 117.618 120.570 -0.014 0.000 2.569 77 I HA 0.432 4.580 4.170 -0.037 0.000 0.290 77 I C -0.378 175.702 176.117 -0.062 0.000 1.088 77 I CA -0.734 60.545 61.300 -0.034 0.000 1.047 77 I CB 2.088 40.094 38.000 0.010 0.000 1.237 77 I HN -0.227 nan 8.210 nan 0.000 0.421 78 D N 3.442 123.756 120.400 -0.143 0.000 2.088 78 D HA -0.085 4.533 4.640 -0.037 0.000 0.191 78 D C 0.149 176.405 176.300 -0.074 0.000 0.992 78 D CA 1.875 55.778 54.000 -0.162 0.000 0.831 78 D CB 0.191 40.794 40.800 -0.327 0.000 0.973 78 D HN 0.696 nan 8.370 nan 0.000 0.447 79 E N -1.262 118.906 120.200 -0.054 0.000 2.392 79 E HA 0.660 4.988 4.350 -0.037 0.000 0.269 79 E C -0.572 176.112 176.600 0.139 0.000 0.924 79 E CA -0.822 55.633 56.400 0.092 0.000 0.784 79 E CB 2.473 32.275 29.700 0.170 0.000 1.292 79 E HN 0.149 nan 8.360 nan 0.000 0.447 80 G N 0.053 108.984 108.800 0.219 0.000 2.667 80 G HA2 0.513 4.451 3.960 -0.037 0.000 0.298 80 G HA3 0.513 4.451 3.960 -0.037 0.000 0.298 80 G C -1.241 173.854 174.900 0.325 0.000 1.377 80 G CA -0.240 45.021 45.100 0.270 0.000 0.964 80 G HN 0.280 nan 8.290 nan 0.000 0.493 81 T N -1.537 113.233 114.554 0.361 0.000 2.916 81 T HA 0.607 4.935 4.350 -0.037 0.000 0.292 81 T C 0.554 175.393 174.700 0.231 0.000 1.064 81 T CA 0.231 62.493 62.100 0.271 0.000 1.011 81 T CB 2.086 71.087 68.868 0.221 0.000 1.152 81 T HN 0.533 nan 8.240 nan 0.000 0.510 82 T N 0.835 115.493 114.554 0.174 0.000 3.010 82 T HA 0.328 4.656 4.350 -0.037 0.000 0.257 82 T C 0.302 175.148 174.700 0.243 0.000 1.020 82 T CA 0.117 62.297 62.100 0.134 0.000 0.938 82 T CB -0.128 68.778 68.868 0.064 0.000 1.049 82 T HN 0.496 nan 8.240 nan 0.000 0.522 83 S N 0.951 116.781 115.700 0.217 0.000 2.438 83 S HA 0.379 4.826 4.470 -0.037 0.000 0.316 83 S C 1.025 175.662 174.600 0.063 0.000 1.084 83 S CA -0.776 57.503 58.200 0.133 0.000 1.107 83 S CB 0.767 63.992 63.200 0.042 0.000 0.981 83 S HN 0.282 nan 8.310 nan 0.000 0.466 84 I N 6.149 126.722 120.570 0.005 0.000 2.454 84 I HA -0.009 4.139 4.170 -0.037 0.000 0.254 84 I C 2.165 178.155 176.117 -0.212 0.000 1.156 84 I CA 1.992 63.140 61.300 -0.254 0.000 1.433 84 I CB -0.644 37.222 38.000 -0.223 0.000 1.082 84 I HN 0.825 nan 8.210 nan 0.000 0.432 85 A N -0.007 122.735 122.820 -0.131 0.000 1.902 85 A HA -0.266 4.032 4.320 -0.037 0.000 0.217 85 A C 2.459 179.930 177.584 -0.188 0.000 1.181 85 A CA 1.911 53.869 52.037 -0.132 0.000 0.623 85 A CB -0.689 18.255 19.000 -0.094 0.000 0.818 85 A HN 0.463 nan 8.150 nan 0.000 0.443 86 K N -0.308 119.962 120.400 -0.218 0.000 2.211 86 K HA -0.044 4.253 4.320 -0.037 0.000 0.203 86 K C 1.707 177.927 176.600 -0.634 0.000 1.050 86 K CA 1.037 57.107 56.287 -0.362 0.000 0.945 86 K CB -0.253 32.058 32.500 -0.314 0.000 0.732 86 K HN 0.227 nan 8.250 nan 0.000 0.451 87 V N 1.695 121.321 119.914 -0.480 0.000 2.363 87 V HA -0.341 3.757 4.120 -0.037 0.000 0.254 87 V C 2.211 178.085 176.094 -0.366 0.000 1.074 87 V CA 2.336 64.386 62.300 -0.417 0.000 1.069 87 V CB -0.519 31.194 31.823 -0.184 0.000 0.659 87 V HN 0.513 nan 8.190 nan 0.000 0.455 88 E N 0.222 120.256 120.200 -0.278 0.000 2.065 88 E HA -0.316 4.011 4.350 -0.037 0.000 0.201 88 E C 1.724 178.215 176.600 -0.181 0.000 1.016 88 E CA 1.982 58.276 56.400 -0.176 0.000 0.818 88 E CB -0.186 29.431 29.700 -0.139 0.000 0.749 88 E HN 0.680 nan 8.360 nan 0.000 0.453 89 D N -0.550 119.676 120.400 -0.290 0.000 2.311 89 D HA -0.162 4.456 4.640 -0.037 0.000 0.212 89 D C 1.325 177.545 176.300 -0.134 0.000 0.972 89 D CA 0.890 54.751 54.000 -0.231 0.000 0.887 89 D CB -0.294 40.337 40.800 -0.281 0.000 0.915 89 D HN 0.392 nan 8.370 nan 0.000 0.497 90 F N 0.298 120.100 119.950 -0.247 0.000 2.664 90 F HA 0.028 4.532 4.527 -0.037 0.000 0.296 90 F C 0.923 176.622 175.800 -0.168 0.000 1.125 90 F CA -0.231 57.513 58.000 -0.428 0.000 1.444 90 F CB 0.058 38.605 39.000 -0.754 0.000 1.114 90 F HN -0.321 nan 8.300 nan 0.000 0.576 91 S N 1.148 116.893 115.700 0.076 0.000 3.378 91 S HA -0.149 4.299 4.470 -0.037 0.000 0.365 91 S C -2.405 172.273 174.600 0.131 0.000 0.951 91 S CA -0.359 57.887 58.200 0.078 0.000 1.274 91 S CB -1.715 61.523 63.200 0.063 0.000 0.915 91 S HN 0.103 nan 8.310 nan 0.000 0.513 92 P HA 0.198 nan 4.420 nan 0.000 0.272 92 P C 0.574 177.959 177.300 0.141 0.000 1.223 92 P CA -0.217 63.002 63.100 0.198 0.000 0.784 92 P CB 0.477 32.302 31.700 0.209 0.000 0.923 93 D N 0.218 120.719 120.400 0.168 0.000 2.474 93 D HA 0.070 4.688 4.640 -0.037 0.000 0.213 93 D C -0.487 175.920 176.300 0.178 0.000 1.120 93 D CA 0.166 54.250 54.000 0.140 0.000 0.836 93 D CB 0.215 41.096 40.800 0.135 0.000 1.019 93 D HN 0.321 nan 8.370 nan 0.000 0.507 94 F N 1.642 121.602 119.950 0.017 0.000 2.579 94 F HA 0.415 4.920 4.527 -0.037 0.000 0.325 94 F C -1.739 174.045 175.800 -0.028 0.000 1.162 94 F CA -0.767 57.214 58.000 -0.031 0.000 0.946 94 F CB 1.962 40.919 39.000 -0.071 0.000 1.211 94 F HN -0.327 nan 8.300 nan 0.000 0.447 95 V N 7.179 126.893 119.914 -0.335 0.000 2.448 95 V HA 0.428 4.526 4.120 -0.037 0.000 0.295 95 V C -0.503 175.383 176.094 -0.346 0.000 1.025 95 V CA -0.624 61.567 62.300 -0.180 0.000 0.859 95 V CB 1.673 33.409 31.823 -0.146 0.000 0.988 95 V HN 0.756 nan 8.190 nan 0.000 0.431 96 M N 6.584 126.079 119.600 -0.175 0.000 2.066 96 M HA 0.513 4.971 4.480 -0.037 0.000 0.340 96 M C -1.022 175.165 176.300 -0.188 0.000 1.053 96 M CA -0.114 55.013 55.300 -0.288 0.000 0.983 96 M CB 0.803 33.133 32.600 -0.451 0.000 1.520 96 M HN 0.493 nan 8.290 nan 0.000 0.428 97 L N 4.709 125.784 121.223 -0.247 0.000 2.369 97 L HA 0.344 4.662 4.340 -0.037 0.000 0.279 97 L C 0.101 176.934 176.870 -0.062 0.000 1.108 97 L CA -0.081 54.587 54.840 -0.286 0.000 0.852 97 L CB 0.447 42.025 42.059 -0.802 0.000 1.169 97 L HN 0.879 nan 8.230 nan 0.000 0.452 98 S N -0.206 115.554 115.700 0.101 0.000 3.082 98 S HA 0.115 4.563 4.470 -0.037 0.000 0.253 98 S C 0.291 175.022 174.600 0.218 0.000 0.961 98 S CA -0.642 57.672 58.200 0.191 0.000 1.129 98 S CB 0.548 63.828 63.200 0.133 0.000 1.083 98 S HN 0.701 nan 8.310 nan 0.000 0.605 99 S N 1.928 117.812 115.700 0.306 0.000 2.666 99 S HA 0.679 5.127 4.470 -0.037 0.000 0.279 99 S C -3.056 171.654 174.600 0.183 0.000 1.149 99 S CA -1.439 56.900 58.200 0.231 0.000 1.020 99 S CB -0.685 62.645 63.200 0.216 0.000 1.127 99 S HN 0.040 nan 8.310 nan 0.000 0.537 100 P HA 0.198 nan 4.420 nan 0.000 0.275 100 P C 1.191 178.201 177.300 -0.482 0.000 1.227 100 P CA -0.616 62.361 63.100 -0.206 0.000 0.781 100 P CB 0.549 32.160 31.700 -0.147 0.000 0.906 101 V N 2.503 121.941 119.914 -0.794 0.000 2.594 101 V HA -0.265 3.832 4.120 -0.037 0.000 0.253 101 V C 1.846 177.539 176.094 -0.669 0.000 1.069 101 V CA 1.865 63.370 62.300 -1.324 0.000 1.082 101 V CB -1.387 29.903 31.823 -0.889 0.000 0.680 101 V HN 0.570 nan 8.190 nan 0.000 0.469 102 R N 2.094 122.379 120.500 -0.359 0.000 2.280 102 R HA -0.058 4.260 4.340 -0.037 0.000 0.207 102 R C 1.957 178.216 176.300 -0.068 0.000 1.043 102 R CA 1.489 57.484 56.100 -0.175 0.000 1.006 102 R CB -1.185 29.036 30.300 -0.132 0.000 0.885 102 R HN 0.673 nan 8.270 nan 0.000 0.467 103 T N -2.853 111.687 114.554 -0.024 0.000 3.081 103 T HA 0.084 4.411 4.350 -0.037 0.000 0.250 103 T C 1.250 176.089 174.700 0.231 0.000 1.100 103 T CA -0.225 61.935 62.100 0.101 0.000 1.038 103 T CB -0.207 68.734 68.868 0.123 0.000 0.962 103 T HN 0.063 nan 8.240 nan 0.000 0.516 104 F N 2.697 122.619 119.950 -0.046 0.000 2.102 104 F HA 0.180 4.686 4.527 -0.035 0.000 0.298 104 F C 2.609 178.352 175.800 -0.094 0.000 1.105 104 F CA 0.554 58.512 58.000 -0.071 0.000 1.239 104 F CB -0.620 38.320 39.000 -0.101 0.000 0.991 104 F HN 0.199 nan 8.300 nan 0.000 0.474 105 R N -0.112 120.452 120.500 0.107 0.000 2.075 105 R HA -0.123 4.195 4.340 -0.037 0.000 0.232 105 R C 2.034 178.331 176.300 -0.006 0.000 1.126 105 R CA 1.287 57.389 56.100 0.004 0.000 0.963 105 R CB -0.366 29.931 30.300 -0.005 0.000 0.858 105 R HN 0.220 nan 8.270 nan 0.000 0.435 106 E N 0.762 120.978 120.200 0.027 0.000 2.107 106 E HA -0.106 4.222 4.350 -0.037 0.000 0.191 106 E C 2.100 178.714 176.600 0.022 0.000 0.982 106 E CA 0.882 57.298 56.400 0.026 0.000 0.809 106 E CB -0.033 29.690 29.700 0.039 0.000 0.756 106 E HN 0.382 nan 8.360 nan 0.000 0.459 107 I N 1.210 121.801 120.570 0.036 0.000 2.226 107 I HA -0.247 3.901 4.170 -0.037 0.000 0.245 107 I C 2.541 178.619 176.117 -0.064 0.000 1.100 107 I CA 1.012 62.316 61.300 0.007 0.000 1.374 107 I CB -0.431 37.607 38.000 0.062 0.000 1.057 107 I HN -0.014 nan 8.210 nan 0.000 0.413 108 A N 0.996 123.761 122.820 -0.091 0.000 1.940 108 A HA -0.228 4.070 4.320 -0.037 0.000 0.219 108 A C 2.347 179.842 177.584 -0.148 0.000 1.176 108 A CA 1.616 53.562 52.037 -0.151 0.000 0.631 108 A CB -0.438 18.442 19.000 -0.200 0.000 0.814 108 A HN 0.305 nan 8.150 nan 0.000 0.446 109 K N -0.352 119.985 120.400 -0.105 0.000 2.026 109 K HA -0.143 4.155 4.320 -0.037 0.000 0.208 109 K C 2.004 178.563 176.600 -0.068 0.000 1.048 109 K CA 1.322 57.546 56.287 -0.105 0.000 0.929 109 K CB -0.266 32.234 32.500 -0.001 0.000 0.713 109 K HN 0.277 nan 8.250 nan 0.000 0.439 110 K N 1.268 121.671 120.400 0.005 0.000 2.026 110 K HA -0.073 4.225 4.320 -0.037 0.000 0.208 110 K C 2.329 178.918 176.600 -0.018 0.000 1.048 110 K CA 1.030 57.348 56.287 0.050 0.000 0.929 110 K CB -0.582 31.900 32.500 -0.031 0.000 0.713 110 K HN 0.155 nan 8.250 nan 0.000 0.439 111 L N 1.468 122.632 121.223 -0.098 0.000 2.043 111 L HA -0.226 4.091 4.340 -0.037 0.000 0.212 111 L C 2.557 179.346 176.870 -0.134 0.000 1.075 111 L CA 1.743 56.515 54.840 -0.114 0.000 0.752 111 L CB -0.804 41.179 42.059 -0.126 0.000 0.891 111 L HN 0.244 nan 8.230 nan 0.000 0.432 112 S N -1.027 114.534 115.700 -0.231 0.000 2.469 112 S HA -0.200 4.248 4.470 -0.037 0.000 0.238 112 S C 1.708 176.097 174.600 -0.353 0.000 0.998 112 S CA 0.887 58.893 58.200 -0.323 0.000 0.957 112 S CB -0.598 62.337 63.200 -0.442 0.000 0.764 112 S HN 0.522 nan 8.310 nan 0.000 0.514 113 Y N 1.103 121.368 120.300 -0.058 0.000 2.511 113 Y HA 0.352 4.880 4.550 -0.037 0.000 0.279 113 Y C 1.876 177.743 175.900 -0.055 0.000 1.157 113 Y CA 0.205 58.273 58.100 -0.052 0.000 1.300 113 Y CB -0.045 38.383 38.460 -0.054 0.000 1.052 113 Y HN 0.481 nan 8.280 nan 0.000 0.529 114 I N -4.478 116.120 120.570 0.046 0.000 4.624 114 I HA 0.227 4.375 4.170 -0.037 0.000 0.327 114 I C 0.036 176.143 176.117 -0.017 0.000 1.295 114 I CA -0.114 61.189 61.300 0.006 0.000 1.267 114 I CB 0.319 38.304 38.000 -0.026 0.000 1.249 114 I HN -0.234 nan 8.210 nan 0.000 0.440 115 L N 2.329 123.534 121.223 -0.031 0.000 2.397 115 L HA 0.298 4.616 4.340 -0.037 0.000 0.271 115 L C 0.921 177.781 176.870 -0.016 0.000 1.148 115 L CA -0.182 54.642 54.840 -0.026 0.000 0.825 115 L CB 1.213 43.246 42.059 -0.043 0.000 1.117 115 L HN 0.274 nan 8.230 nan 0.000 0.456 116 S N 1.608 117.308 115.700 -0.001 0.000 2.559 116 S HA -0.072 4.376 4.470 -0.037 0.000 0.282 116 S C 1.194 175.790 174.600 -0.007 0.000 1.336 116 S CA -0.221 57.981 58.200 0.003 0.000 1.037 116 S CB 0.486 63.696 63.200 0.017 0.000 0.853 116 S HN 0.686 nan 8.310 nan 0.000 0.523 117 E N 1.460 121.657 120.200 -0.005 0.000 2.338 117 E HA -0.107 4.221 4.350 -0.037 0.000 0.197 117 E C 0.272 176.869 176.600 -0.005 0.000 1.007 117 E CA 0.811 57.206 56.400 -0.010 0.000 0.849 117 E CB -0.043 29.653 29.700 -0.006 0.000 0.774 117 E HN 0.619 nan 8.360 nan 0.000 0.506 118 D N -0.070 120.333 120.400 0.004 0.000 2.369 118 D HA 0.121 4.739 4.640 -0.037 0.000 0.211 118 D C 0.266 176.574 176.300 0.014 0.000 1.077 118 D CA 0.009 54.015 54.000 0.010 0.000 0.842 118 D CB 0.267 41.078 40.800 0.018 0.000 0.947 118 D HN 0.006 nan 8.370 nan 0.000 0.509 119 A N 0.308 123.131 122.820 0.005 0.000 2.425 119 A HA 0.428 4.725 4.320 -0.037 0.000 0.242 119 A C 0.489 178.050 177.584 -0.037 0.000 1.077 119 A CA 0.217 52.253 52.037 -0.002 0.000 0.781 119 A CB 0.416 19.410 19.000 -0.011 0.000 1.020 119 A HN 0.003 nan 8.150 nan 0.000 0.494 120 T N 1.380 115.888 114.554 -0.076 0.000 2.807 120 T HA 0.531 4.859 4.350 -0.037 0.000 0.279 120 T C -0.562 173.945 174.700 -0.321 0.000 0.993 120 T CA -0.290 61.705 62.100 -0.175 0.000 0.970 120 T CB 1.188 69.952 68.868 -0.174 0.000 0.950 120 T HN 0.476 nan 8.240 nan 0.000 0.441 121 V N 2.833 122.594 119.914 -0.255 0.000 2.495 121 V HA 0.806 4.904 4.120 -0.037 0.000 0.298 121 V C 0.319 176.222 176.094 -0.318 0.000 1.031 121 V CA -0.587 61.562 62.300 -0.251 0.000 0.871 121 V CB 1.793 33.595 31.823 -0.035 0.000 0.988 121 V HN 0.962 nan 8.190 nan 0.000 0.432 122 T N 2.348 116.644 114.554 -0.430 0.000 2.778 122 T HA 0.574 4.902 4.350 -0.037 0.000 0.293 122 T C -2.074 172.482 174.700 -0.240 0.000 1.144 122 T CA -0.484 61.359 62.100 -0.428 0.000 1.010 122 T CB 1.988 70.586 68.868 -0.451 0.000 1.325 122 T HN 1.006 nan 8.240 nan 0.000 0.515 123 D N 0.172 120.495 120.400 -0.129 0.000 2.570 123 D HA 0.291 4.908 4.640 -0.037 0.000 0.244 123 D C -0.817 175.544 176.300 0.102 0.000 1.178 123 D CA -0.604 53.378 54.000 -0.030 0.000 0.881 123 D CB 1.747 42.594 40.800 0.079 0.000 1.453 123 D HN 0.598 nan 8.370 nan 0.000 0.447 124 Q N 0.216 120.125 119.800 0.182 0.000 2.157 124 Q HA 0.315 4.633 4.340 -0.037 0.000 0.229 124 Q C 0.677 176.776 176.000 0.165 0.000 0.827 124 Q CA -0.640 55.285 55.803 0.203 0.000 1.055 124 Q CB 1.496 30.381 28.738 0.245 0.000 1.157 124 Q HN 0.550 nan 8.270 nan 0.000 0.482 125 G N 1.035 109.967 108.800 0.220 0.000 2.491 125 G HA2 0.089 4.027 3.960 -0.037 0.000 0.242 125 G HA3 0.089 4.027 3.960 -0.037 0.000 0.242 125 G C 0.791 175.497 174.900 -0.324 0.000 1.266 125 G CA -0.169 44.917 45.100 -0.024 0.000 0.844 125 G HN 0.278 nan 8.290 nan 0.000 0.571 126 S N 0.214 115.627 115.700 -0.478 0.000 2.603 126 S HA 0.124 4.572 4.470 -0.037 0.000 0.220 126 S C 0.750 175.095 174.600 -0.425 0.000 0.967 126 S CA 0.342 58.041 58.200 -0.835 0.000 0.920 126 S CB 0.033 62.923 63.200 -0.516 0.000 0.773 126 S HN 0.774 nan 8.310 nan 0.000 0.529 127 V N 0.260 120.010 119.914 -0.274 0.000 2.815 127 V HA 0.632 4.729 4.120 -0.037 0.000 0.314 127 V C -0.523 175.508 176.094 -0.106 0.000 1.064 127 V CA -0.763 61.504 62.300 -0.056 0.000 0.952 127 V CB 2.061 33.854 31.823 -0.049 0.000 1.020 127 V HN 0.235 nan 8.190 nan 0.000 0.439 128 K N 2.932 123.328 120.400 -0.006 0.000 3.654 128 K HA 0.511 4.808 4.320 -0.037 0.000 0.263 128 K C 1.166 177.799 176.600 0.055 0.000 1.476 128 K CA 0.289 56.539 56.287 -0.061 0.000 1.369 128 K CB -0.522 31.817 32.500 -0.268 0.000 2.428 128 K HN 1.206 nan 8.250 nan 0.000 0.520 129 G N 2.727 111.605 108.800 0.130 0.000 2.661 129 G HA2 -0.420 3.518 3.960 -0.037 0.000 0.327 129 G HA3 -0.420 3.518 3.960 -0.037 0.000 0.327 129 G C 0.944 175.961 174.900 0.195 0.000 1.320 129 G CA 1.317 46.532 45.100 0.191 0.000 0.997 129 G HN 0.400 nan 8.290 nan 0.000 0.543 130 K N -0.377 120.151 120.400 0.213 0.000 2.097 130 K HA -0.052 4.245 4.320 -0.037 0.000 0.206 130 K C 2.739 179.427 176.600 0.146 0.000 1.049 130 K CA 1.826 58.259 56.287 0.244 0.000 0.933 130 K CB -0.320 32.269 32.500 0.147 0.000 0.717 130 K HN 0.373 nan 8.250 nan 0.000 0.442 131 L N 1.178 122.441 121.223 0.066 0.000 2.081 131 L HA -0.204 4.114 4.340 -0.037 0.000 0.212 131 L C 1.998 178.836 176.870 -0.053 0.000 1.080 131 L CA 1.525 56.370 54.840 0.008 0.000 0.754 131 L CB -0.487 41.576 42.059 0.007 0.000 0.893 131 L HN -0.044 nan 8.230 nan 0.000 0.433 132 V N -1.092 118.783 119.914 -0.065 0.000 2.295 132 V HA -0.331 3.767 4.120 -0.037 0.000 0.246 132 V C 2.301 178.283 176.094 -0.187 0.000 1.049 132 V CA 2.039 64.281 62.300 -0.097 0.000 1.024 132 V CB -1.069 30.648 31.823 -0.178 0.000 0.648 132 V HN 0.426 nan 8.190 nan 0.000 0.447 133 Y N 0.783 121.104 120.300 0.035 0.000 2.224 133 Y HA -0.184 4.343 4.550 -0.037 0.000 0.289 133 Y C 2.475 178.355 175.900 -0.033 0.000 1.146 133 Y CA 1.440 59.548 58.100 0.014 0.000 1.182 133 Y CB -0.704 37.768 38.460 0.019 0.000 0.983 133 Y HN 0.307 nan 8.280 nan 0.000 0.524 134 D N -0.159 120.280 120.400 0.065 0.000 2.117 134 D HA -0.115 4.503 4.640 -0.037 0.000 0.198 134 D C 2.196 178.416 176.300 -0.134 0.000 0.982 134 D CA 1.107 55.095 54.000 -0.020 0.000 0.828 134 D CB -0.451 40.334 40.800 -0.026 0.000 0.967 134 D HN 0.296 nan 8.370 nan 0.000 0.464 135 L N 0.731 121.780 121.223 -0.291 0.000 2.201 135 L HA -0.088 4.230 4.340 -0.037 0.000 0.212 135 L C 2.232 178.860 176.870 -0.402 0.000 1.105 135 L CA 0.897 55.408 54.840 -0.549 0.000 0.775 135 L CB -0.338 40.950 42.059 -1.285 0.000 0.913 135 L HN -0.002 nan 8.230 nan 0.000 0.440 136 E N 0.220 120.310 120.200 -0.183 0.000 2.110 136 E HA -0.176 4.152 4.350 -0.037 0.000 0.193 136 E C 1.757 178.343 176.600 -0.023 0.000 0.988 136 E CA 0.944 57.346 56.400 0.004 0.000 0.804 136 E CB -0.044 29.707 29.700 0.085 0.000 0.745 136 E HN 0.472 nan 8.360 nan 0.000 0.458 137 N N 0.391 119.071 118.700 -0.033 0.000 2.396 137 N HA -0.041 4.677 4.740 -0.037 0.000 0.180 137 N C 1.724 177.193 175.510 -0.067 0.000 1.028 137 N CA 0.741 53.773 53.050 -0.029 0.000 0.893 137 N CB 0.153 38.634 38.487 -0.010 0.000 0.967 137 N HN 0.198 nan 8.380 nan 0.000 0.440 138 I N 0.127 120.631 120.570 -0.110 0.000 2.429 138 I HA -0.054 4.094 4.170 -0.037 0.000 0.247 138 I C 1.580 177.604 176.117 -0.155 0.000 1.099 138 I CA 0.628 61.843 61.300 -0.141 0.000 1.422 138 I CB 0.083 37.985 38.000 -0.164 0.000 1.112 138 I HN -0.054 nan 8.210 nan 0.000 0.430 139 L N 0.224 121.360 121.223 -0.145 0.000 2.558 139 L HA 0.271 4.589 4.340 -0.037 0.000 0.225 139 L C 1.558 178.395 176.870 -0.054 0.000 1.128 139 L CA 0.251 55.026 54.840 -0.108 0.000 0.868 139 L CB -0.863 41.142 42.059 -0.091 0.000 1.006 139 L HN 0.442 nan 8.230 nan 0.000 0.454 140 G N 0.917 109.693 108.800 -0.040 0.000 2.634 140 G HA2 -0.379 3.559 3.960 -0.037 0.000 0.309 140 G HA3 -0.379 3.559 3.960 -0.037 0.000 0.309 140 G C 0.940 175.848 174.900 0.013 0.000 1.265 140 G CA 0.340 45.432 45.100 -0.013 0.000 0.998 140 G HN 0.180 nan 8.290 nan 0.000 0.551 141 K N 0.974 121.376 120.400 0.002 0.000 2.442 141 K HA 0.014 4.312 4.320 -0.037 0.000 0.198 141 K C 2.570 179.170 176.600 -0.001 0.000 1.042 141 K CA 0.992 57.281 56.287 0.003 0.000 0.958 141 K CB -0.140 32.357 32.500 -0.005 0.000 0.766 141 K HN 0.511 nan 8.250 nan 0.000 0.474 142 R N -0.556 119.946 120.500 0.004 0.000 2.189 142 R HA -0.015 4.303 4.340 -0.037 0.000 0.218 142 R C 0.555 176.854 176.300 -0.002 0.000 1.074 142 R CA 0.272 56.364 56.100 -0.012 0.000 0.991 142 R CB -0.013 30.274 30.300 -0.022 0.000 0.883 142 R HN -0.026 nan 8.270 nan 0.000 0.457 143 F N 0.702 120.578 119.950 -0.122 0.000 2.408 143 F HA 0.316 4.821 4.527 -0.037 0.000 0.344 143 F C -0.584 175.137 175.800 -0.131 0.000 1.112 143 F CA -0.933 56.981 58.000 -0.143 0.000 1.096 143 F CB 1.098 40.015 39.000 -0.139 0.000 1.129 143 F HN -0.403 nan 8.300 nan 0.000 0.486 144 V N 5.529 124.671 119.914 -1.286 0.000 2.525 144 V HA 0.518 4.615 4.120 -0.037 0.000 0.299 144 V C 0.248 175.491 176.094 -1.418 0.000 1.034 144 V CA -0.858 60.831 62.300 -1.019 0.000 0.863 144 V CB 1.362 32.890 31.823 -0.492 0.000 0.999 144 V HN 0.994 nan 8.190 nan 0.000 0.423 145 G N 2.520 110.763 108.800 -0.928 0.000 2.415 145 G HA2 0.631 4.569 3.960 -0.037 0.000 0.269 145 G HA3 0.631 4.569 3.960 -0.037 0.000 0.269 145 G C 0.048 174.812 174.900 -0.226 0.000 1.209 145 G CA 0.217 45.062 45.100 -0.425 0.000 0.835 145 G HN 1.157 nan 8.290 nan 0.000 0.534 146 G N -0.147 108.585 108.800 -0.113 0.000 2.704 146 G HA2 0.590 4.528 3.960 -0.037 0.000 0.293 146 G HA3 0.590 4.528 3.960 -0.037 0.000 0.293 146 G C -1.730 173.156 174.900 -0.023 0.000 1.421 146 G CA -0.693 44.367 45.100 -0.067 0.000 0.870 146 G HN 0.907 nan 8.290 nan 0.000 0.492 147 H N 1.659 120.587 119.070 -0.237 0.000 3.240 147 H HA 0.432 4.966 4.556 -0.037 0.000 0.326 147 H C -2.834 172.308 175.328 -0.309 0.000 1.015 147 H CA -1.849 54.065 56.048 -0.223 0.000 1.504 147 H CB 3.275 32.908 29.762 -0.215 0.000 1.754 147 H HN 0.388 nan 8.280 nan 0.000 0.505 148 P HA 0.166 nan 4.420 nan 0.000 0.286 148 P C -0.027 177.109 177.300 -0.274 0.000 1.269 148 P CA -0.371 62.480 63.100 -0.414 0.000 0.787 148 P CB 1.752 33.242 31.700 -0.348 0.000 0.920 149 I N 2.974 123.360 120.570 -0.305 0.000 2.224 149 I HA 0.126 4.274 4.170 -0.037 0.000 0.293 149 I C 1.643 177.743 176.117 -0.029 0.000 1.155 149 I CA -0.259 60.904 61.300 -0.227 0.000 1.297 149 I CB 0.190 38.065 38.000 -0.208 0.000 1.487 149 I HN 0.352 nan 8.210 nan 0.000 0.564 150 A N 3.947 126.788 122.820 0.035 0.000 1.898 150 A HA 0.200 4.498 4.320 -0.037 0.000 0.214 150 A C 1.949 179.582 177.584 0.082 0.000 1.183 150 A CA 0.919 52.994 52.037 0.064 0.000 0.622 150 A CB -0.515 18.540 19.000 0.090 0.000 0.824 150 A HN 0.853 nan 8.150 nan 0.000 0.444 151 G N -1.166 107.699 108.800 0.109 0.000 2.246 151 G HA2 -0.131 3.807 3.960 -0.037 0.000 0.273 151 G HA3 -0.131 3.807 3.960 -0.037 0.000 0.273 151 G C 0.116 175.086 174.900 0.116 0.000 1.055 151 G CA 0.564 45.738 45.100 0.123 0.000 0.851 151 G HN 1.041 nan 8.290 nan 0.000 0.500 152 T N -0.638 113.996 114.554 0.133 0.000 3.395 152 T HA 0.405 4.733 4.350 -0.037 0.000 0.330 152 T C -0.486 174.250 174.700 0.061 0.000 1.076 152 T CA -0.549 61.605 62.100 0.090 0.000 1.070 152 T CB 2.014 70.920 68.868 0.064 0.000 1.119 152 T HN 0.468 nan 8.240 nan 0.000 0.462 153 E N 2.556 122.770 120.200 0.023 0.000 2.313 153 E HA 0.590 4.918 4.350 -0.037 0.000 0.276 153 E C -0.456 176.009 176.600 -0.225 0.000 1.031 153 E CA -0.314 56.067 56.400 -0.032 0.000 0.857 153 E CB 0.646 30.387 29.700 0.069 0.000 1.040 153 E HN 0.502 nan 8.360 nan 0.000 0.408 154 K N 1.664 121.835 120.400 -0.382 0.000 2.675 154 K HA 0.271 4.568 4.320 -0.037 0.000 0.280 154 K C -2.060 174.192 176.600 -0.580 0.000 0.993 154 K CA -0.560 55.316 56.287 -0.684 0.000 0.863 154 K CB 1.500 33.236 32.500 -1.273 0.000 1.438 154 K HN 0.458 nan 8.250 nan 0.000 0.389 155 S N 1.180 116.570 115.700 -0.517 0.000 2.546 155 S HA 0.835 5.283 4.470 -0.037 0.000 0.272 155 S C -0.811 173.743 174.600 -0.077 0.000 1.140 155 S CA 0.414 58.494 58.200 -0.201 0.000 0.920 155 S CB 1.664 64.784 63.200 -0.133 0.000 1.083 155 S HN 1.332 nan 8.310 nan 0.000 0.476 156 G N 1.723 110.600 108.800 0.130 0.000 2.907 156 G HA2 -0.076 3.861 3.960 -0.037 0.000 0.686 156 G HA3 -0.076 3.861 3.960 -0.037 0.000 0.686 156 G C 0.309 175.429 174.900 0.367 0.000 1.115 156 G CA -0.286 44.962 45.100 0.247 0.000 0.760 156 G HN 1.676 nan 8.290 nan 0.000 0.620 157 V N 1.443 121.513 119.914 0.260 0.000 2.594 157 V HA -0.094 4.003 4.120 -0.037 0.000 0.253 157 V C 2.452 178.669 176.094 0.204 0.000 1.069 157 V CA 3.159 65.595 62.300 0.227 0.000 1.082 157 V CB -0.371 31.534 31.823 0.137 0.000 0.680 157 V HN 0.838 nan 8.190 nan 0.000 0.469 158 E N -0.625 119.670 120.200 0.159 0.000 2.267 158 E HA -0.218 4.110 4.350 -0.037 0.000 0.197 158 E C 1.596 178.135 176.600 -0.102 0.000 0.998 158 E CA 1.681 58.068 56.400 -0.021 0.000 0.830 158 E CB -0.399 29.207 29.700 -0.156 0.000 0.751 158 E HN 0.849 nan 8.360 nan 0.000 0.491 159 Y N 0.928 121.325 120.300 0.162 0.000 2.466 159 Y HA 0.114 4.642 4.550 -0.036 0.000 0.272 159 Y C 0.974 177.112 175.900 0.398 0.000 1.169 159 Y CA -0.050 58.177 58.100 0.212 0.000 1.285 159 Y CB 0.045 38.563 38.460 0.096 0.000 1.078 159 Y HN -0.070 nan 8.280 nan 0.000 0.523 160 S N 0.770 116.716 115.700 0.410 0.000 2.584 160 S HA 0.407 4.854 4.470 -0.037 0.000 0.270 160 S C -0.539 174.118 174.600 0.096 0.000 1.346 160 S CA -0.438 57.864 58.200 0.171 0.000 1.018 160 S CB 0.845 64.066 63.200 0.036 0.000 0.899 160 S HN 0.251 nan 8.310 nan 0.000 0.542 161 L N 1.344 122.557 121.223 -0.016 0.000 2.408 161 L HA 0.363 4.680 4.340 -0.037 0.000 0.268 161 L C 0.079 176.925 176.870 -0.039 0.000 0.986 161 L CA -0.830 54.010 54.840 -0.001 0.000 0.820 161 L CB 2.173 44.245 42.059 0.022 0.000 1.303 161 L HN 0.898 nan 8.230 nan 0.000 0.411 162 D N 0.006 120.399 120.400 -0.011 0.000 2.349 162 D HA -0.097 4.521 4.640 -0.037 0.000 0.224 162 D C 0.553 176.860 176.300 0.012 0.000 1.029 162 D CA 0.369 54.366 54.000 -0.005 0.000 0.879 162 D CB -0.103 40.692 40.800 -0.008 0.000 0.906 162 D HN 0.576 nan 8.370 nan 0.000 0.528 163 N N -0.138 118.563 118.700 0.001 0.000 2.377 163 N HA 0.037 4.755 4.740 -0.037 0.000 0.259 163 N C 0.989 176.487 175.510 -0.020 0.000 1.332 163 N CA -0.482 52.581 53.050 0.021 0.000 0.877 163 N CB -0.231 38.270 38.487 0.024 0.000 1.299 163 N HN 0.022 nan 8.380 nan 0.000 0.501 164 L N 0.028 121.163 121.223 -0.146 0.000 2.079 164 L HA -0.020 4.298 4.340 -0.037 0.000 0.210 164 L C 0.669 177.379 176.870 -0.266 0.000 1.081 164 L CA 1.849 56.496 54.840 -0.321 0.000 0.752 164 L CB -0.477 41.167 42.059 -0.691 0.000 0.896 164 L HN 0.253 nan 8.230 nan 0.000 0.433 165 Y N -0.956 119.407 120.300 0.105 0.000 2.457 165 Y HA 0.254 4.782 4.550 -0.037 0.000 0.263 165 Y C 0.945 176.902 175.900 0.094 0.000 1.164 165 Y CA -0.498 57.680 58.100 0.131 0.000 1.274 165 Y CB -0.286 38.335 38.460 0.268 0.000 1.097 165 Y HN 0.199 nan 8.280 nan 0.000 0.523 166 E N 0.733 121.033 120.200 0.167 0.000 2.257 166 E HA 0.282 4.610 4.350 -0.037 0.000 0.278 166 E C 1.017 177.669 176.600 0.087 0.000 1.049 166 E CA 0.552 57.028 56.400 0.126 0.000 0.876 166 E CB 0.444 30.198 29.700 0.089 0.000 1.035 166 E HN 0.588 nan 8.360 nan 0.000 0.419 167 G N 4.285 113.133 108.800 0.080 0.000 2.175 167 G HA2 -0.249 3.689 3.960 -0.037 0.000 0.265 167 G HA3 -0.249 3.689 3.960 -0.037 0.000 0.265 167 G C -0.020 174.912 174.900 0.054 0.000 0.979 167 G CA 0.419 45.553 45.100 0.057 0.000 0.663 167 G HN 0.447 nan 8.290 nan 0.000 0.533 168 K N 0.754 121.199 120.400 0.074 0.000 2.118 168 K HA 0.431 4.728 4.320 -0.037 0.000 0.267 168 K C 0.719 177.329 176.600 0.017 0.000 0.991 168 K CA -0.584 55.735 56.287 0.053 0.000 0.916 168 K CB 1.042 33.588 32.500 0.077 0.000 1.041 168 K HN 0.316 nan 8.250 nan 0.000 0.455 169 K N 0.998 121.390 120.400 -0.014 0.000 2.382 169 K HA 0.194 4.491 4.320 -0.037 0.000 0.275 169 K C -0.275 176.234 176.600 -0.152 0.000 1.009 169 K CA -0.273 55.982 56.287 -0.054 0.000 0.970 169 K CB 0.571 33.058 32.500 -0.022 0.000 0.934 169 K HN 0.177 nan 8.250 nan 0.000 0.479 170 V N 4.880 124.667 119.914 -0.212 0.000 2.483 170 V HA 0.251 4.348 4.120 -0.037 0.000 0.297 170 V C -0.249 175.705 176.094 -0.233 0.000 1.027 170 V CA -0.919 61.140 62.300 -0.402 0.000 0.855 170 V CB 1.481 32.868 31.823 -0.725 0.000 0.995 170 V HN 0.579 nan 8.190 nan 0.000 0.424 171 I N 6.028 126.494 120.570 -0.174 0.000 2.312 171 I HA 0.401 4.549 4.170 -0.037 0.000 0.291 171 I C -0.109 176.008 176.117 -0.000 0.000 1.031 171 I CA -0.061 61.249 61.300 0.017 0.000 1.293 171 I CB 1.012 39.148 38.000 0.226 0.000 1.403 171 I HN 0.401 nan 8.210 nan 0.000 0.484 172 L N 6.052 127.326 121.223 0.086 0.000 2.334 172 L HA 0.498 4.816 4.340 -0.037 0.000 0.275 172 L C 0.490 177.404 176.870 0.073 0.000 1.036 172 L CA -0.508 54.373 54.840 0.068 0.000 0.807 172 L CB 1.772 43.916 42.059 0.141 0.000 1.231 172 L HN 0.624 nan 8.230 nan 0.000 0.438 173 T N -0.801 113.725 114.554 -0.047 0.000 3.327 173 T HA 0.379 4.706 4.350 -0.037 0.000 0.373 173 T C -2.386 172.232 174.700 -0.136 0.000 1.589 173 T CA -1.750 60.321 62.100 -0.047 0.000 1.497 173 T CB 0.441 69.285 68.868 -0.040 0.000 1.032 173 T HN 0.248 nan 8.240 nan 0.000 0.640 174 P HA 0.299 nan 4.420 nan 0.000 0.272 174 P C 0.245 177.471 177.300 -0.123 0.000 1.230 174 P CA 0.097 63.061 63.100 -0.227 0.000 0.788 174 P CB 1.117 32.589 31.700 -0.380 0.000 0.949 175 T N -2.596 111.910 114.554 -0.080 0.000 2.724 175 T HA 0.339 4.667 4.350 -0.037 0.000 0.274 175 T C 1.227 175.936 174.700 0.015 0.000 0.984 175 T CA -0.723 61.384 62.100 0.013 0.000 1.024 175 T CB 1.007 69.929 68.868 0.090 0.000 1.320 175 T HN 0.425 nan 8.240 nan 0.000 0.555 176 K N 0.214 120.648 120.400 0.056 0.000 2.362 176 K HA 0.048 4.346 4.320 -0.037 0.000 0.200 176 K C 1.544 178.161 176.600 0.028 0.000 1.046 176 K CA 0.848 57.156 56.287 0.036 0.000 0.952 176 K CB -0.162 32.365 32.500 0.046 0.000 0.753 176 K HN 0.470 nan 8.250 nan 0.000 0.466 177 K N 0.971 121.396 120.400 0.042 0.000 2.393 177 K HA 0.086 4.384 4.320 -0.037 0.000 0.193 177 K C -0.107 176.499 176.600 0.009 0.000 1.026 177 K CA 0.065 56.372 56.287 0.033 0.000 1.064 177 K CB 0.533 33.069 32.500 0.059 0.000 0.833 177 K HN 0.044 nan 8.250 nan 0.000 0.521 178 T N 2.223 116.767 114.554 -0.016 0.000 2.902 178 T HA -0.054 4.274 4.350 -0.037 0.000 0.301 178 T C -0.214 174.458 174.700 -0.047 0.000 1.012 178 T CA 0.088 62.156 62.100 -0.052 0.000 1.151 178 T CB 0.550 69.354 68.868 -0.106 0.000 0.946 178 T HN 0.074 nan 8.240 nan 0.000 0.542 179 D N 2.265 122.638 120.400 -0.046 0.000 2.343 179 D HA 0.108 4.726 4.640 -0.037 0.000 0.255 179 D C 1.051 177.326 176.300 -0.041 0.000 1.187 179 D CA -0.120 53.859 54.000 -0.034 0.000 0.875 179 D CB 0.805 41.588 40.800 -0.028 0.000 1.136 179 D HN 0.368 nan 8.370 nan 0.000 0.469 180 K N 2.484 122.867 120.400 -0.029 0.000 2.147 180 K HA -0.138 4.160 4.320 -0.037 0.000 0.205 180 K C 1.594 178.192 176.600 -0.003 0.000 1.049 180 K CA 1.057 57.332 56.287 -0.020 0.000 0.936 180 K CB 0.243 32.740 32.500 -0.005 0.000 0.722 180 K HN 0.386 nan 8.250 nan 0.000 0.446 181 K N 0.229 120.629 120.400 0.000 0.000 2.103 181 K HA -0.065 4.233 4.320 -0.037 0.000 0.204 181 K C 2.099 178.708 176.600 0.014 0.000 1.052 181 K CA 0.993 57.287 56.287 0.012 0.000 0.945 181 K CB 0.066 32.574 32.500 0.013 0.000 0.722 181 K HN 0.066 nan 8.250 nan 0.000 0.443 182 R N 0.398 120.895 120.500 -0.006 0.000 2.119 182 R HA -0.047 4.271 4.340 -0.037 0.000 0.222 182 R C 2.225 178.516 176.300 -0.015 0.000 1.088 182 R CA 0.508 56.600 56.100 -0.013 0.000 0.984 182 R CB -0.268 30.000 30.300 -0.054 0.000 0.884 182 R HN 0.061 nan 8.270 nan 0.000 0.447 183 L N 2.300 123.504 121.223 -0.032 0.000 1.989 183 L HA -0.252 4.066 4.340 -0.037 0.000 0.211 183 L C 2.268 179.174 176.870 0.060 0.000 1.071 183 L CA 1.976 56.802 54.840 -0.024 0.000 0.749 183 L CB -0.512 41.502 42.059 -0.076 0.000 0.890 183 L HN 0.087 nan 8.230 nan 0.000 0.431 184 K N -0.903 119.534 120.400 0.063 0.000 2.148 184 K HA -0.202 4.096 4.320 -0.037 0.000 0.204 184 K C 2.109 178.758 176.600 0.081 0.000 1.050 184 K CA 1.713 58.051 56.287 0.085 0.000 0.942 184 K CB -0.574 31.966 32.500 0.068 0.000 0.724 184 K HN 0.341 nan 8.250 nan 0.000 0.446 185 L N 1.758 123.024 121.223 0.073 0.000 1.976 185 L HA -0.141 4.177 4.340 -0.037 0.000 0.209 185 L C 2.170 179.108 176.870 0.113 0.000 1.071 185 L CA 1.479 56.368 54.840 0.082 0.000 0.746 185 L CB -0.561 41.562 42.059 0.107 0.000 0.890 185 L HN 0.055 nan 8.230 nan 0.000 0.432 186 V N 0.477 120.488 119.914 0.161 0.000 2.282 186 V HA -0.386 3.712 4.120 -0.037 0.000 0.249 186 V C 2.679 178.927 176.094 0.257 0.000 1.057 186 V CA 2.419 64.837 62.300 0.197 0.000 1.032 186 V CB -1.079 30.831 31.823 0.144 0.000 0.645 186 V HN 0.633 nan 8.190 nan 0.000 0.447 187 K N 0.233 120.773 120.400 0.233 0.000 1.985 187 K HA -0.241 4.056 4.320 -0.037 0.000 0.210 187 K C 2.503 179.217 176.600 0.189 0.000 1.047 187 K CA 1.649 58.088 56.287 0.253 0.000 0.932 187 K CB -0.323 32.306 32.500 0.214 0.000 0.716 187 K HN 0.201 nan 8.250 nan 0.000 0.439 188 R N 0.932 121.499 120.500 0.112 0.000 2.096 188 R HA -0.132 4.186 4.340 -0.037 0.000 0.240 188 R C 2.140 178.452 176.300 0.019 0.000 1.139 188 R CA 1.768 57.903 56.100 0.057 0.000 0.952 188 R CB -0.685 29.631 30.300 0.026 0.000 0.854 188 R HN 0.225 nan 8.270 nan 0.000 0.436 189 V N -0.459 119.434 119.914 -0.036 0.000 2.343 189 V HA -0.263 3.835 4.120 -0.037 0.000 0.247 189 V C 2.045 178.048 176.094 -0.152 0.000 1.051 189 V CA 2.000 64.186 62.300 -0.188 0.000 1.036 189 V CB -0.602 31.011 31.823 -0.350 0.000 0.654 189 V HN 0.428 nan 8.190 nan 0.000 0.451 190 W N 0.334 121.640 121.300 0.011 0.000 2.363 190 W HA -0.128 4.510 4.660 -0.037 0.000 0.296 190 W C 2.523 179.033 176.519 -0.014 0.000 1.212 190 W CA 1.313 58.653 57.345 -0.009 0.000 1.260 190 W CB -0.189 29.265 29.460 -0.010 0.000 1.131 190 W HN 0.251 nan 8.180 nan 0.000 0.530 191 E N 0.075 120.399 120.200 0.206 0.000 2.110 191 E HA -0.210 4.118 4.350 -0.037 0.000 0.193 191 E C 1.586 178.227 176.600 0.068 0.000 0.988 191 E CA 1.400 57.872 56.400 0.121 0.000 0.804 191 E CB -0.322 29.427 29.700 0.083 0.000 0.745 191 E HN 0.208 nan 8.360 nan 0.000 0.458 192 D N 0.272 120.683 120.400 0.018 0.000 2.182 192 D HA -0.139 4.478 4.640 -0.037 0.000 0.201 192 D C 1.844 178.132 176.300 -0.018 0.000 0.986 192 D CA 1.253 55.238 54.000 -0.025 0.000 0.847 192 D CB -0.026 40.721 40.800 -0.089 0.000 0.942 192 D HN 0.220 nan 8.370 nan 0.000 0.467 193 V N -3.339 116.577 119.914 0.004 0.000 3.577 193 V HA 0.497 4.595 4.120 -0.037 0.000 0.294 193 V C 1.301 177.486 176.094 0.151 0.000 1.317 193 V CA 0.473 62.805 62.300 0.053 0.000 1.169 193 V CB -0.099 31.740 31.823 0.026 0.000 1.011 193 V HN 0.198 nan 8.190 nan 0.000 0.426 194 G N -0.496 108.379 108.800 0.125 0.000 2.136 194 G HA2 -0.133 3.805 3.960 -0.037 0.000 0.242 194 G HA3 -0.133 3.805 3.960 -0.037 0.000 0.242 194 G C 0.557 175.547 174.900 0.150 0.000 0.989 194 G CA 0.024 45.195 45.100 0.119 0.000 0.682 194 G HN 1.415 nan 8.290 nan 0.000 0.522 195 G N -1.254 107.668 108.800 0.204 0.000 2.539 195 G HA2 0.587 4.525 3.960 -0.037 0.000 0.258 195 G HA3 0.587 4.525 3.960 -0.037 0.000 0.258 195 G C -0.146 174.812 174.900 0.096 0.000 1.202 195 G CA 0.149 45.353 45.100 0.172 0.000 0.851 195 G HN 1.023 nan 8.290 nan 0.000 0.556 196 V N 1.605 121.540 119.914 0.036 0.000 2.325 196 V HA 0.218 4.316 4.120 -0.037 0.000 0.280 196 V C 0.105 176.180 176.094 -0.031 0.000 1.016 196 V CA -0.655 61.650 62.300 0.008 0.000 0.818 196 V CB 1.206 33.031 31.823 0.003 0.000 1.019 196 V HN 0.505 nan 8.190 nan 0.000 0.434 197 V N 5.825 125.719 119.914 -0.034 0.000 2.583 197 V HA 0.450 4.548 4.120 -0.037 0.000 0.287 197 V C 0.305 176.320 176.094 -0.132 0.000 1.051 197 V CA -0.105 62.155 62.300 -0.067 0.000 1.010 197 V CB 1.369 33.187 31.823 -0.008 0.000 0.988 197 V HN 1.057 nan 8.190 nan 0.000 0.478 198 E N 3.746 123.880 120.200 -0.111 0.000 2.416 198 E HA 0.556 4.884 4.350 -0.037 0.000 0.273 198 E C -1.966 174.642 176.600 0.013 0.000 0.935 198 E CA -0.960 55.345 56.400 -0.159 0.000 0.784 198 E CB 1.816 31.478 29.700 -0.064 0.000 1.301 198 E HN 0.379 nan 8.360 nan 0.000 0.454 199 Y N 0.472 120.793 120.300 0.035 0.000 2.387 199 Y HA 0.570 5.097 4.550 -0.037 0.000 0.336 199 Y C 0.192 176.134 175.900 0.069 0.000 1.067 199 Y CA -1.214 56.911 58.100 0.043 0.000 1.114 199 Y CB 1.757 40.237 38.460 0.033 0.000 1.208 199 Y HN 0.446 nan 8.280 nan 0.000 0.458 200 M N 1.372 121.131 119.600 0.264 0.000 2.531 200 M HA 0.364 4.821 4.480 -0.037 0.000 0.286 200 M C -0.310 176.090 176.300 0.167 0.000 1.232 200 M CA -0.992 54.434 55.300 0.209 0.000 0.877 200 M CB 2.633 35.385 32.600 0.253 0.000 1.726 200 M HN 0.676 nan 8.290 nan 0.000 0.463 201 S N 0.625 116.414 115.700 0.148 0.000 2.576 201 S HA 0.182 4.630 4.470 -0.037 0.000 0.272 201 S C -2.253 172.444 174.600 0.163 0.000 1.352 201 S CA -0.755 57.525 58.200 0.135 0.000 1.021 201 S CB -0.019 63.267 63.200 0.144 0.000 0.887 201 S HN 0.452 nan 8.310 nan 0.000 0.542 202 P HA -0.107 nan 4.420 nan 0.000 0.216 202 P C 1.168 178.615 177.300 0.244 0.000 1.153 202 P CA 1.348 64.524 63.100 0.127 0.000 0.858 202 P CB -0.013 31.666 31.700 -0.034 0.000 0.789 203 E N -0.715 119.637 120.200 0.253 0.000 2.038 203 E HA -0.183 4.144 4.350 -0.037 0.000 0.195 203 E C 1.877 178.623 176.600 0.242 0.000 1.000 203 E CA 0.949 57.490 56.400 0.235 0.000 0.803 203 E CB -1.343 28.464 29.700 0.178 0.000 0.750 203 E HN 0.090 nan 8.360 nan 0.000 0.448 204 L N 0.724 122.075 121.223 0.213 0.000 2.042 204 L HA -0.213 4.105 4.340 -0.037 0.000 0.210 204 L C 2.318 179.344 176.870 0.261 0.000 1.076 204 L CA 1.997 56.961 54.840 0.207 0.000 0.749 204 L CB -0.764 41.387 42.059 0.153 0.000 0.893 204 L HN 0.341 nan 8.230 nan 0.000 0.432 205 H N -0.367 118.843 119.070 0.233 0.000 2.289 205 H HA -0.210 4.324 4.556 -0.037 0.000 0.294 205 H C 1.567 177.110 175.328 0.359 0.000 1.095 205 H CA 2.402 58.645 56.048 0.326 0.000 1.256 205 H CB -0.051 29.885 29.762 0.289 0.000 1.359 205 H HN 0.401 nan 8.280 nan 0.000 0.487 206 D N -0.550 120.094 120.400 0.405 0.000 2.224 206 D HA -0.106 4.511 4.640 -0.037 0.000 0.205 206 D C 2.011 178.443 176.300 0.220 0.000 0.965 206 D CA 0.531 54.738 54.000 0.344 0.000 0.852 206 D CB -0.591 40.418 40.800 0.348 0.000 0.947 206 D HN 0.424 nan 8.370 nan 0.000 0.494 207 Y N 1.420 121.775 120.300 0.092 0.000 2.089 207 Y HA -0.237 4.292 4.550 -0.036 0.000 0.282 207 Y C 2.209 178.069 175.900 -0.068 0.000 1.139 207 Y CA 1.280 59.399 58.100 0.032 0.000 1.123 207 Y CB -0.468 38.011 38.460 0.032 0.000 0.980 207 Y HN -0.201 nan 8.280 nan 0.000 0.493 208 V N -0.317 119.530 119.914 -0.112 0.000 2.332 208 V HA -0.311 3.787 4.120 -0.037 0.000 0.248 208 V C 2.044 177.747 176.094 -0.652 0.000 1.055 208 V CA 2.190 64.237 62.300 -0.420 0.000 1.038 208 V CB -0.856 30.670 31.823 -0.496 0.000 0.651 208 V HN 0.348 nan 8.190 nan 0.000 0.450 209 F N 0.812 120.567 119.950 -0.325 0.000 2.569 209 F HA 0.214 4.718 4.527 -0.038 0.000 0.295 209 F C 2.313 177.707 175.800 -0.677 0.000 1.115 209 F CA 0.719 58.456 58.000 -0.439 0.000 1.450 209 F CB -1.104 37.637 39.000 -0.432 0.000 1.107 209 F HN 0.160 nan 8.300 nan 0.000 0.563 210 G N 0.228 108.843 108.800 -0.309 0.000 2.469 210 G HA2 -0.216 3.722 3.960 -0.037 0.000 0.219 210 G HA3 -0.216 3.722 3.960 -0.037 0.000 0.219 210 G C 1.678 176.507 174.900 -0.119 0.000 1.150 210 G CA 1.631 46.654 45.100 -0.128 0.000 0.763 210 G HN 0.264 nan 8.290 nan 0.000 0.561 211 V N 0.660 120.419 119.914 -0.259 0.000 2.500 211 V HA -0.054 4.044 4.120 -0.037 0.000 0.243 211 V C 2.937 178.959 176.094 -0.119 0.000 1.039 211 V CA 1.405 63.585 62.300 -0.201 0.000 1.053 211 V CB 0.129 31.756 31.823 -0.325 0.000 0.695 211 V HN 0.387 nan 8.190 nan 0.000 0.463 212 V N -2.732 117.079 119.914 -0.171 0.000 3.235 212 V HA 0.105 4.203 4.120 -0.037 0.000 0.259 212 V C 1.828 177.959 176.094 0.062 0.000 1.133 212 V CA 1.915 64.162 62.300 -0.088 0.000 1.128 212 V CB 0.532 32.247 31.823 -0.180 0.000 0.757 212 V HN 0.434 nan 8.190 nan 0.000 0.469 213 S N -0.606 115.173 115.700 0.132 0.000 3.186 213 S HA 0.136 4.584 4.470 -0.037 0.000 0.253 213 S C 1.729 176.685 174.600 0.593 0.000 1.071 213 S CA 0.627 59.056 58.200 0.382 0.000 0.796 213 S CB -0.324 63.171 63.200 0.492 0.000 0.818 213 S HN 0.745 nan 8.310 nan 0.000 0.498 214 H N 0.952 120.300 119.070 0.464 0.000 2.333 214 H HA 0.055 4.589 4.556 -0.037 0.000 0.302 214 H C 2.187 177.783 175.328 0.446 0.000 1.075 214 H CA 1.259 57.670 56.048 0.605 0.000 1.348 214 H CB -0.140 29.991 29.762 0.614 0.000 1.393 214 H HN 0.265 nan 8.280 nan 0.000 0.509 215 L N 1.886 123.305 121.223 0.326 0.000 1.978 215 L HA -0.127 4.190 4.340 -0.037 0.000 0.218 215 L C -0.922 175.957 176.870 0.014 0.000 1.075 215 L CA 1.919 56.821 54.840 0.104 0.000 0.767 215 L CB -1.091 40.981 42.059 0.021 0.000 0.890 215 L HN 0.094 nan 8.230 nan 0.000 0.434 216 P HA -0.165 nan 4.420 nan 0.000 0.216 216 P C 1.131 178.330 177.300 -0.169 0.000 1.150 216 P CA 1.850 64.899 63.100 -0.085 0.000 0.843 216 P CB -0.178 31.466 31.700 -0.092 0.000 0.787 217 H N -0.912 118.102 119.070 -0.093 0.000 2.357 217 H HA 0.020 4.553 4.556 -0.039 0.000 0.301 217 H C 2.023 177.355 175.328 0.008 0.000 1.082 217 H CA 1.652 57.532 56.048 -0.281 0.000 1.342 217 H CB -0.832 28.444 29.762 -0.810 0.000 1.389 217 H HN 0.035 nan 8.280 nan 0.000 0.511 218 A N 0.245 123.237 122.820 0.286 0.000 1.902 218 A HA -0.139 4.159 4.320 -0.037 0.000 0.217 218 A C 2.552 180.157 177.584 0.035 0.000 1.181 218 A CA 1.665 53.800 52.037 0.164 0.000 0.623 218 A CB -0.843 18.057 19.000 -0.167 0.000 0.818 218 A HN 0.264 nan 8.150 nan 0.000 0.443 219 V N -0.318 119.530 119.914 -0.111 0.000 2.358 219 V HA -0.211 3.887 4.120 -0.037 0.000 0.246 219 V C 3.034 179.083 176.094 -0.075 0.000 1.047 219 V CA 1.830 64.014 62.300 -0.193 0.000 1.035 219 V CB -1.008 30.584 31.823 -0.385 0.000 0.658 219 V HN 0.625 nan 8.190 nan 0.000 0.452 220 A N -0.410 122.380 122.820 -0.049 0.000 1.877 220 A HA -0.183 4.115 4.320 -0.037 0.000 0.216 220 A C 2.020 179.588 177.584 -0.027 0.000 1.186 220 A CA 1.803 53.821 52.037 -0.031 0.000 0.620 220 A CB -0.741 18.174 19.000 -0.142 0.000 0.822 220 A HN 0.442 nan 8.150 nan 0.000 0.443 221 F N 0.321 120.284 119.950 0.021 0.000 2.095 221 F HA -0.175 4.326 4.527 -0.044 0.000 0.298 221 F C 2.850 178.678 175.800 0.045 0.000 1.104 221 F CA 1.142 59.172 58.000 0.051 0.000 1.232 221 F CB -0.836 38.208 39.000 0.072 0.000 0.987 221 F HN 0.257 nan 8.300 nan 0.000 0.475 222 A N -0.516 122.418 122.820 0.190 0.000 1.933 222 A HA -0.144 4.154 4.320 -0.037 0.000 0.218 222 A C 2.118 179.746 177.584 0.073 0.000 1.175 222 A CA 1.309 53.404 52.037 0.096 0.000 0.628 222 A CB -1.009 18.007 19.000 0.027 0.000 0.814 222 A HN 0.318 nan 8.150 nan 0.000 0.444 223 L N -0.289 120.952 121.223 0.031 0.000 2.046 223 L HA -0.095 4.222 4.340 -0.037 0.000 0.208 223 L C 2.457 179.388 176.870 0.101 0.000 1.077 223 L CA 1.623 56.458 54.840 -0.008 0.000 0.747 223 L CB -0.488 41.472 42.059 -0.165 0.000 0.896 223 L HN 0.180 nan 8.230 nan 0.000 0.432 224 V N -0.630 119.420 119.914 0.226 0.000 2.427 224 V HA -0.272 3.826 4.120 -0.037 0.000 0.248 224 V C 2.226 178.502 176.094 0.302 0.000 1.051 224 V CA 1.784 64.303 62.300 0.366 0.000 1.048 224 V CB -0.558 31.489 31.823 0.373 0.000 0.666 224 V HN 0.499 nan 8.190 nan 0.000 0.456 225 D N -0.227 120.315 120.400 0.237 0.000 2.144 225 D HA -0.167 4.451 4.640 -0.037 0.000 0.199 225 D C 2.132 178.595 176.300 0.272 0.000 0.984 225 D CA 1.805 55.960 54.000 0.257 0.000 0.834 225 D CB 0.003 40.936 40.800 0.221 0.000 0.955 225 D HN 0.405 nan 8.370 nan 0.000 0.465 226 T N -0.164 114.471 114.554 0.134 0.000 2.777 226 T HA -0.094 4.234 4.350 -0.037 0.000 0.266 226 T C 1.778 176.473 174.700 -0.008 0.000 1.040 226 T CA 0.646 62.784 62.100 0.064 0.000 1.141 226 T CB -0.203 68.652 68.868 -0.022 0.000 0.868 226 T HN 0.072 nan 8.240 nan 0.000 0.444 227 L N 0.427 121.570 121.223 -0.133 0.000 2.141 227 L HA 0.064 4.382 4.340 -0.037 0.000 0.209 227 L C 2.206 178.971 176.870 -0.175 0.000 1.094 227 L CA 1.182 55.783 54.840 -0.397 0.000 0.763 227 L CB -0.692 40.713 42.059 -1.090 0.000 0.908 227 L HN 0.284 nan 8.230 nan 0.000 0.437 228 I N -1.345 119.287 120.570 0.104 0.000 2.142 228 I HA -0.324 3.824 4.170 -0.037 0.000 0.240 228 I C 2.398 178.461 176.117 -0.090 0.000 1.078 228 I CA 1.289 62.641 61.300 0.086 0.000 1.343 228 I CB -0.478 37.525 38.000 0.005 0.000 1.046 228 I HN 0.349 nan 8.210 nan 0.000 0.405 229 H N -0.175 118.914 119.070 0.032 0.000 2.529 229 H HA 0.055 4.626 4.556 0.025 0.000 0.277 229 H C 1.978 177.297 175.328 -0.016 0.000 0.999 229 H CA 0.974 57.028 56.048 0.010 0.000 1.256 229 H CB 0.086 29.852 29.762 0.008 0.000 1.402 229 H HN 0.403 nan 8.280 nan 0.000 0.566 230 M N 0.230 119.860 119.600 0.050 0.000 2.502 230 M HA 0.054 4.512 4.480 -0.037 0.000 0.243 230 M C 0.709 176.984 176.300 -0.042 0.000 1.130 230 M CA 0.028 55.322 55.300 -0.011 0.000 1.055 230 M CB 0.490 33.059 32.600 -0.051 0.000 1.457 230 M HN -0.089 nan 8.290 nan 0.000 0.488 231 S N 1.236 116.909 115.700 -0.045 0.000 2.589 231 S HA 0.242 4.690 4.470 -0.037 0.000 0.265 231 S C 0.530 175.125 174.600 -0.008 0.000 1.342 231 S CA -0.214 57.967 58.200 -0.033 0.000 1.005 231 S CB 0.834 64.034 63.200 -0.001 0.000 0.909 231 S HN 0.484 nan 8.310 nan 0.000 0.555 232 T N -1.120 113.433 114.554 -0.000 0.000 2.907 232 T HA 0.499 4.827 4.350 -0.037 0.000 0.290 232 T C -2.314 172.394 174.700 0.013 0.000 1.066 232 T CA -1.888 60.215 62.100 0.004 0.000 1.012 232 T CB 0.865 69.733 68.868 -0.001 0.000 1.184 232 T HN 0.180 nan 8.240 nan 0.000 0.522 233 P HA -0.131 nan 4.420 nan 0.000 0.217 233 P C 1.021 178.332 177.300 0.019 0.000 1.158 233 P CA 1.420 64.529 63.100 0.014 0.000 0.887 233 P CB 0.079 31.785 31.700 0.010 0.000 0.792 234 E N -1.537 118.673 120.200 0.018 0.000 2.474 234 E HA 0.123 4.451 4.350 -0.037 0.000 0.195 234 E C -0.161 176.461 176.600 0.036 0.000 1.039 234 E CA 0.292 56.706 56.400 0.023 0.000 0.881 234 E CB 0.548 30.257 29.700 0.015 0.000 0.970 234 E HN 0.094 nan 8.360 nan 0.000 0.486 235 V N 2.423 122.360 119.914 0.038 0.000 2.501 235 V HA 0.073 4.171 4.120 -0.037 0.000 0.277 235 V C -0.940 175.193 176.094 0.065 0.000 1.004 235 V CA -0.996 61.339 62.300 0.057 0.000 0.862 235 V CB 1.554 33.391 31.823 0.022 0.000 1.035 235 V HN -0.018 nan 8.190 nan 0.000 0.448 236 D N 3.774 124.231 120.400 0.096 0.000 2.352 236 D HA 0.299 4.916 4.640 -0.037 0.000 0.245 236 D C 1.041 177.407 176.300 0.109 0.000 1.224 236 D CA -0.065 53.994 54.000 0.098 0.000 0.879 236 D CB 1.394 42.254 40.800 0.099 0.000 1.057 236 D HN 0.415 nan 8.370 nan 0.000 0.491 237 L N 3.115 124.337 121.223 -0.002 0.000 2.141 237 L HA -0.121 4.197 4.340 -0.037 0.000 0.209 237 L C 1.763 178.523 176.870 -0.182 0.000 1.094 237 L CA 0.567 55.347 54.840 -0.099 0.000 0.763 237 L CB -0.363 41.488 42.059 -0.346 0.000 0.908 237 L HN 0.409 nan 8.230 nan 0.000 0.437 238 F N 0.570 120.497 119.950 -0.038 0.000 2.449 238 F HA -0.170 4.327 4.527 -0.051 0.000 0.299 238 F C 2.186 177.962 175.800 -0.040 0.000 1.092 238 F CA 1.069 59.051 58.000 -0.031 0.000 1.446 238 F CB -0.618 38.380 39.000 -0.004 0.000 1.084 238 F HN -0.013 nan 8.300 nan 0.000 0.567 239 K N -0.947 119.447 120.400 -0.010 0.000 2.486 239 K HA -0.051 4.246 4.320 -0.037 0.000 0.194 239 K C -0.446 175.799 176.600 -0.592 0.000 1.033 239 K CA 0.568 56.662 56.287 -0.322 0.000 1.004 239 K CB -0.071 32.116 32.500 -0.522 0.000 0.798 239 K HN 0.271 nan 8.250 nan 0.000 0.495 240 Y N 0.627 120.946 120.300 0.033 0.000 2.638 240 Y HA 0.185 4.710 4.550 -0.041 0.000 0.367 240 Y C -1.708 174.242 175.900 0.085 0.000 1.001 240 Y CA -1.967 56.153 58.100 0.033 0.000 1.133 240 Y CB 0.665 39.117 38.460 -0.014 0.000 1.199 240 Y HN 0.028 nan 8.280 nan 0.000 0.642 241 P HA 0.057 nan 4.420 nan 0.000 0.245 241 P C 1.389 178.822 177.300 0.221 0.000 1.206 241 P CA 0.622 63.911 63.100 0.316 0.000 0.781 241 P CB 0.498 32.365 31.700 0.278 0.000 0.994 242 G N 0.293 109.193 108.800 0.167 0.000 2.956 242 G HA2 0.087 4.025 3.960 -0.037 0.000 0.207 242 G HA3 0.087 4.025 3.960 -0.037 0.000 0.207 242 G C 1.193 176.162 174.900 0.115 0.000 1.162 242 G CA 0.355 45.527 45.100 0.120 0.000 0.796 242 G HN 0.406 nan 8.290 nan 0.000 0.527 243 G N -1.238 107.648 108.800 0.143 0.000 3.502 243 G HA2 0.435 4.373 3.960 -0.037 0.000 0.267 243 G HA3 0.435 4.373 3.960 -0.037 0.000 0.267 243 G C 0.925 175.902 174.900 0.128 0.000 1.090 243 G CA 0.312 45.480 45.100 0.113 0.000 0.795 243 G HN 1.051 nan 8.290 nan 0.000 0.535 244 G N -0.430 108.465 108.800 0.158 0.000 2.421 244 G HA2 -0.249 3.688 3.960 -0.037 0.000 0.188 244 G HA3 -0.249 3.688 3.960 -0.037 0.000 0.188 244 G C 0.894 175.969 174.900 0.291 0.000 1.001 244 G CA 0.349 45.560 45.100 0.186 0.000 0.693 244 G HN 0.265 nan 8.290 nan 0.000 0.479 245 F N 2.245 122.284 119.950 0.149 0.000 2.293 245 F HA 0.244 4.750 4.527 -0.037 0.000 0.297 245 F C 2.445 178.371 175.800 0.211 0.000 1.089 245 F CA 2.010 60.127 58.000 0.194 0.000 1.377 245 F CB -0.033 39.021 39.000 0.089 0.000 1.051 245 F HN 0.193 nan 8.300 nan 0.000 0.511 246 K N 0.510 120.912 120.400 0.003 0.000 2.052 246 K HA -0.273 4.024 4.320 -0.037 0.000 0.215 246 K C 1.588 178.066 176.600 -0.204 0.000 1.053 246 K CA 2.379 58.610 56.287 -0.094 0.000 0.934 246 K CB -0.615 31.882 32.500 -0.005 0.000 0.717 246 K HN 0.201 nan 8.250 nan 0.000 0.450 247 D N -0.134 120.150 120.400 -0.194 0.000 2.182 247 D HA -0.152 4.466 4.640 -0.037 0.000 0.201 247 D C 1.750 177.813 176.300 -0.394 0.000 0.986 247 D CA 1.103 54.929 54.000 -0.289 0.000 0.847 247 D CB -0.338 40.255 40.800 -0.346 0.000 0.942 247 D HN 0.295 nan 8.370 nan 0.000 0.467 248 F N 0.802 120.513 119.950 -0.398 0.000 2.407 248 F HA -0.078 4.428 4.527 -0.035 0.000 0.299 248 F C 2.533 178.054 175.800 -0.465 0.000 1.097 248 F CA 1.016 58.760 58.000 -0.427 0.000 1.422 248 F CB -0.589 38.154 39.000 -0.428 0.000 1.067 248 F HN -0.039 nan 8.300 nan 0.000 0.539 249 T N -1.626 112.696 114.554 -0.386 0.000 3.051 249 T HA -0.190 4.138 4.350 -0.037 0.000 0.269 249 T C 2.095 176.710 174.700 -0.142 0.000 1.127 249 T CA 0.560 62.520 62.100 -0.232 0.000 1.107 249 T CB -0.489 68.282 68.868 -0.160 0.000 0.898 249 T HN 0.273 nan 8.240 nan 0.000 0.517 250 R N 0.469 120.867 120.500 -0.169 0.000 2.211 250 R HA -0.077 4.240 4.340 -0.037 0.000 0.240 250 R C 2.068 178.283 176.300 -0.142 0.000 1.144 250 R CA 1.097 57.110 56.100 -0.144 0.000 0.992 250 R CB -0.675 29.526 30.300 -0.165 0.000 0.869 250 R HN 0.478 nan 8.270 nan 0.000 0.462 251 I N 1.252 121.710 120.570 -0.186 0.000 2.700 251 I HA -0.155 3.993 4.170 -0.037 0.000 0.261 251 I C 2.006 178.033 176.117 -0.149 0.000 1.219 251 I CA 1.063 62.208 61.300 -0.260 0.000 1.463 251 I CB -0.258 37.498 38.000 -0.407 0.000 1.092 251 I HN 0.225 nan 8.210 nan 0.000 0.452 252 A N -0.201 122.571 122.820 -0.079 0.000 2.019 252 A HA -0.210 4.087 4.320 -0.037 0.000 0.219 252 A C 2.272 179.849 177.584 -0.011 0.000 1.164 252 A CA 1.527 53.549 52.037 -0.024 0.000 0.644 252 A CB -0.520 18.465 19.000 -0.025 0.000 0.805 252 A HN 0.471 nan 8.150 nan 0.000 0.449 253 K N 0.336 120.718 120.400 -0.030 0.000 2.418 253 K HA 0.111 4.409 4.320 -0.037 0.000 0.195 253 K C 0.291 176.901 176.600 0.017 0.000 1.035 253 K CA 0.092 56.363 56.287 -0.026 0.000 1.003 253 K CB 0.094 32.563 32.500 -0.052 0.000 0.793 253 K HN 0.339 nan 8.250 nan 0.000 0.494 254 S N 1.531 117.266 115.700 0.058 0.000 2.585 254 S HA -0.019 4.429 4.470 -0.037 0.000 0.273 254 S C -0.167 174.574 174.600 0.235 0.000 1.339 254 S CA -0.454 57.857 58.200 0.184 0.000 1.028 254 S CB 0.778 64.068 63.200 0.150 0.000 0.906 254 S HN 0.158 nan 8.310 nan 0.000 0.528 255 D N 1.374 121.956 120.400 0.303 0.000 2.347 255 D HA 0.345 4.963 4.640 -0.037 0.000 0.235 255 D C -1.795 174.665 176.300 0.267 0.000 1.149 255 D CA -2.261 51.856 54.000 0.195 0.000 0.850 255 D CB 1.182 42.022 40.800 0.068 0.000 1.061 255 D HN 0.026 nan 8.370 nan 0.000 0.487 256 P HA -0.172 nan 4.420 nan 0.000 0.216 256 P C 1.471 178.807 177.300 0.060 0.000 1.150 256 P CA 0.844 64.030 63.100 0.144 0.000 0.843 256 P CB 0.219 31.974 31.700 0.092 0.000 0.787 257 I N -1.225 119.358 120.570 0.021 0.000 2.202 257 I HA -0.201 3.946 4.170 -0.037 0.000 0.242 257 I C 2.396 178.448 176.117 -0.108 0.000 1.091 257 I CA 1.667 62.945 61.300 -0.037 0.000 1.368 257 I CB -1.300 36.675 38.000 -0.040 0.000 1.058 257 I HN 0.079 nan 8.210 nan 0.000 0.410 258 M N -0.193 119.315 119.600 -0.153 0.000 2.159 258 M HA -0.231 4.227 4.480 -0.037 0.000 0.263 258 M C 2.287 178.240 176.300 -0.579 0.000 1.063 258 M CA 2.023 57.112 55.300 -0.352 0.000 1.110 258 M CB -0.234 32.138 32.600 -0.380 0.000 1.374 258 M HN 0.157 nan 8.290 nan 0.000 0.411 259 W N 0.566 121.690 121.300 -0.295 0.000 2.418 259 W HA -0.032 4.606 4.660 -0.036 0.000 0.292 259 W C 2.655 178.828 176.519 -0.577 0.000 1.213 259 W CA 1.227 58.233 57.345 -0.565 0.000 1.283 259 W CB -0.377 28.828 29.460 -0.425 0.000 1.119 259 W HN 0.251 nan 8.180 nan 0.000 0.542 260 R N 0.912 121.342 120.500 -0.116 0.000 2.094 260 R HA -0.228 4.090 4.340 -0.037 0.000 0.239 260 R C 1.515 177.760 176.300 -0.090 0.000 1.137 260 R CA 2.514 58.591 56.100 -0.038 0.000 0.943 260 R CB -0.679 29.605 30.300 -0.027 0.000 0.850 260 R HN 0.060 nan 8.270 nan 0.000 0.433 261 D N 0.244 120.533 120.400 -0.185 0.000 2.092 261 D HA -0.168 4.450 4.640 -0.037 0.000 0.193 261 D C 1.933 178.085 176.300 -0.247 0.000 0.994 261 D CA 1.655 55.529 54.000 -0.209 0.000 0.828 261 D CB -0.191 40.443 40.800 -0.276 0.000 0.963 261 D HN 0.333 nan 8.370 nan 0.000 0.450 262 I N -0.035 120.277 120.570 -0.432 0.000 2.179 262 I HA -0.254 3.894 4.170 -0.037 0.000 0.242 262 I C 1.994 177.985 176.117 -0.210 0.000 1.088 262 I CA 0.656 61.658 61.300 -0.496 0.000 1.357 262 I CB -0.214 37.207 38.000 -0.965 0.000 1.051 262 I HN -0.075 nan 8.210 nan 0.000 0.409 263 F N 0.917 120.830 119.950 -0.063 0.000 2.154 263 F HA -0.213 4.289 4.527 -0.041 0.000 0.301 263 F C 2.282 178.086 175.800 0.006 0.000 1.087 263 F CA 1.375 59.389 58.000 0.023 0.000 1.274 263 F CB -1.106 37.929 39.000 0.058 0.000 1.009 263 F HN 0.009 nan 8.300 nan 0.000 0.485 264 L N -0.976 120.337 121.223 0.150 0.000 2.209 264 L HA -0.077 4.241 4.340 -0.037 0.000 0.207 264 L C 2.286 179.188 176.870 0.054 0.000 1.094 264 L CA 0.960 55.852 54.840 0.087 0.000 0.790 264 L CB -0.559 41.527 42.059 0.046 0.000 0.932 264 L HN 0.012 nan 8.230 nan 0.000 0.447 265 E N 0.797 121.002 120.200 0.010 0.000 2.204 265 E HA -0.207 4.121 4.350 -0.037 0.000 0.194 265 E C 1.316 177.953 176.600 0.061 0.000 0.989 265 E CA 0.882 57.284 56.400 0.002 0.000 0.824 265 E CB 0.077 29.737 29.700 -0.067 0.000 0.756 265 E HN 0.223 nan 8.360 nan 0.000 0.477 266 N N 0.014 118.776 118.700 0.102 0.000 2.401 266 N HA 0.066 4.784 4.740 -0.037 0.000 0.264 266 N C 0.622 176.252 175.510 0.200 0.000 1.238 266 N CA -0.038 53.122 53.050 0.183 0.000 0.889 266 N CB 0.036 38.690 38.487 0.278 0.000 1.196 266 N HN 0.072 nan 8.380 nan 0.000 0.511 267 K N 0.508 121.000 120.400 0.152 0.000 2.015 267 K HA -0.235 4.063 4.320 -0.037 0.000 0.216 267 K C 1.379 178.055 176.600 0.126 0.000 1.052 267 K CA 1.634 58.000 56.287 0.133 0.000 0.937 267 K CB -0.014 32.542 32.500 0.093 0.000 0.719 267 K HN 0.346 nan 8.250 nan 0.000 0.446 268 E N -0.030 120.243 120.200 0.120 0.000 2.070 268 E HA -0.208 4.120 4.350 -0.037 0.000 0.197 268 E C 1.924 178.608 176.600 0.141 0.000 1.004 268 E CA 1.464 57.934 56.400 0.117 0.000 0.805 268 E CB 0.020 29.788 29.700 0.113 0.000 0.744 268 E HN 0.400 nan 8.360 nan 0.000 0.451 269 N N -0.042 118.762 118.700 0.174 0.000 2.216 269 N HA -0.120 4.598 4.740 -0.037 0.000 0.183 269 N C 2.010 177.613 175.510 0.156 0.000 1.017 269 N CA 0.918 54.079 53.050 0.184 0.000 0.861 269 N CB -0.067 38.545 38.487 0.208 0.000 0.986 269 N HN 0.047 nan 8.380 nan 0.000 0.428 270 V N 1.795 121.829 119.914 0.200 0.000 2.282 270 V HA -0.263 3.835 4.120 -0.037 0.000 0.249 270 V C 2.457 178.610 176.094 0.099 0.000 1.057 270 V CA 1.476 63.889 62.300 0.190 0.000 1.032 270 V CB -0.384 31.580 31.823 0.235 0.000 0.645 270 V HN 0.193 nan 8.190 nan 0.000 0.447 271 M N -0.074 119.580 119.600 0.090 0.000 2.065 271 M HA -0.163 4.295 4.480 -0.037 0.000 0.259 271 M C 2.104 178.454 176.300 0.082 0.000 1.071 271 M CA 1.713 57.055 55.300 0.069 0.000 1.109 271 M CB -0.990 31.649 32.600 0.066 0.000 1.313 271 M HN 0.216 nan 8.290 nan 0.000 0.408 272 K N -0.707 119.754 120.400 0.103 0.000 2.089 272 K HA -0.203 4.095 4.320 -0.037 0.000 0.210 272 K C 1.933 178.593 176.600 0.100 0.000 1.048 272 K CA 1.742 58.099 56.287 0.117 0.000 0.926 272 K CB -0.527 32.077 32.500 0.174 0.000 0.714 272 K HN 0.420 nan 8.250 nan 0.000 0.448 273 A N 1.372 124.234 122.820 0.069 0.000 1.898 273 A HA -0.117 4.181 4.320 -0.037 0.000 0.216 273 A C 2.137 179.785 177.584 0.107 0.000 1.181 273 A CA 1.173 53.238 52.037 0.047 0.000 0.620 273 A CB -0.517 18.485 19.000 0.004 0.000 0.819 273 A HN 0.182 nan 8.150 nan 0.000 0.442 274 I N 0.297 120.924 120.570 0.095 0.000 2.264 274 I HA -0.253 3.894 4.170 -0.037 0.000 0.248 274 I C 2.366 178.593 176.117 0.182 0.000 1.111 274 I CA 1.497 62.875 61.300 0.129 0.000 1.382 274 I CB -0.360 37.671 38.000 0.052 0.000 1.060 274 I HN 0.432 nan 8.210 nan 0.000 0.418 275 E N 0.837 121.111 120.200 0.124 0.000 2.107 275 E HA -0.102 4.225 4.350 -0.037 0.000 0.191 275 E C 2.309 178.973 176.600 0.107 0.000 0.982 275 E CA 1.299 57.762 56.400 0.105 0.000 0.809 275 E CB -0.605 29.141 29.700 0.077 0.000 0.756 275 E HN 0.538 nan 8.360 nan 0.000 0.459 276 G N 1.421 110.293 108.800 0.119 0.000 2.440 276 G HA2 -0.298 3.640 3.960 -0.037 0.000 0.218 276 G HA3 -0.298 3.640 3.960 -0.037 0.000 0.218 276 G C 1.441 176.423 174.900 0.137 0.000 1.154 276 G CA 0.744 45.911 45.100 0.112 0.000 0.767 276 G HN 0.284 nan 8.290 nan 0.000 0.552 277 F N 1.602 121.575 119.950 0.037 0.000 2.161 277 F HA -0.029 4.476 4.527 -0.037 0.000 0.300 277 F C 2.579 178.409 175.800 0.050 0.000 1.089 277 F CA 1.974 60.001 58.000 0.044 0.000 1.282 277 F CB -0.111 38.911 39.000 0.037 0.000 1.010 277 F HN 0.266 nan 8.300 nan 0.000 0.485 278 E N 0.174 120.391 120.200 0.028 0.000 2.153 278 E HA -0.206 4.122 4.350 -0.037 0.000 0.194 278 E C 2.086 178.624 176.600 -0.103 0.000 0.988 278 E CA 1.266 57.620 56.400 -0.077 0.000 0.811 278 E CB -0.079 29.645 29.700 0.041 0.000 0.746 278 E HN 0.497 nan 8.360 nan 0.000 0.466 279 K N 0.255 120.629 120.400 -0.043 0.000 2.025 279 K HA -0.051 4.247 4.320 -0.037 0.000 0.207 279 K C 2.424 179.021 176.600 -0.005 0.000 1.049 279 K CA 1.079 57.357 56.287 -0.015 0.000 0.933 279 K CB -0.149 32.359 32.500 0.015 0.000 0.714 279 K HN -0.076 nan 8.250 nan 0.000 0.438 280 S N 1.519 117.205 115.700 -0.023 0.000 2.359 280 S HA -0.145 4.303 4.470 -0.037 0.000 0.224 280 S C 1.867 176.444 174.600 -0.037 0.000 1.035 280 S CA 1.072 59.299 58.200 0.045 0.000 1.018 280 S CB -0.258 62.954 63.200 0.020 0.000 0.876 280 S HN 0.155 nan 8.310 nan 0.000 0.448 281 L N 2.759 123.809 121.223 -0.288 0.000 2.017 281 L HA -0.077 4.240 4.340 -0.037 0.000 0.208 281 L C 1.770 178.544 176.870 -0.160 0.000 1.073 281 L CA 1.729 56.388 54.840 -0.302 0.000 0.745 281 L CB -1.041 40.712 42.059 -0.510 0.000 0.894 281 L HN 0.184 nan 8.230 nan 0.000 0.432 282 N N -0.991 117.645 118.700 -0.108 0.000 2.069 282 N HA -0.266 4.452 4.740 -0.037 0.000 0.191 282 N C 1.924 177.426 175.510 -0.013 0.000 1.031 282 N CA 1.740 54.758 53.050 -0.054 0.000 0.852 282 N CB -0.664 37.805 38.487 -0.030 0.000 1.018 282 N HN 0.625 nan 8.380 nan 0.000 0.423 283 H N 0.143 119.153 119.070 -0.101 0.000 2.353 283 H HA -0.138 4.396 4.556 -0.037 0.000 0.298 283 H C 2.089 177.264 175.328 -0.255 0.000 1.103 283 H CA 1.292 57.272 56.048 -0.113 0.000 1.293 283 H CB 0.032 29.789 29.762 -0.009 0.000 1.372 283 H HN 0.085 nan 8.280 nan 0.000 0.501 284 L N 1.415 122.402 121.223 -0.394 0.000 2.027 284 L HA -0.102 4.216 4.340 -0.037 0.000 0.206 284 L C 2.361 179.029 176.870 -0.337 0.000 1.074 284 L CA 1.648 56.121 54.840 -0.610 0.000 0.745 284 L CB -0.585 41.183 42.059 -0.486 0.000 0.898 284 L HN 0.068 nan 8.230 nan 0.000 0.433 285 K N -0.190 120.088 120.400 -0.203 0.000 2.034 285 K HA -0.260 4.038 4.320 -0.037 0.000 0.214 285 K C 1.980 178.512 176.600 -0.114 0.000 1.051 285 K CA 2.469 58.677 56.287 -0.133 0.000 0.931 285 K CB -0.239 32.205 32.500 -0.093 0.000 0.715 285 K HN 0.509 nan 8.250 nan 0.000 0.446 286 E N 0.492 120.636 120.200 -0.093 0.000 2.106 286 E HA -0.165 4.162 4.350 -0.037 0.000 0.192 286 E C 2.067 178.618 176.600 -0.082 0.000 0.984 286 E CA 0.884 57.250 56.400 -0.056 0.000 0.806 286 E CB -0.077 29.621 29.700 -0.002 0.000 0.750 286 E HN 0.228 nan 8.360 nan 0.000 0.458 287 L N 0.586 121.715 121.223 -0.157 0.000 2.079 287 L HA -0.208 4.110 4.340 -0.037 0.000 0.210 287 L C 2.345 179.129 176.870 -0.144 0.000 1.081 287 L CA 1.054 55.782 54.840 -0.187 0.000 0.752 287 L CB -0.308 41.532 42.059 -0.365 0.000 0.896 287 L HN 0.169 nan 8.230 nan 0.000 0.433 288 I N -1.531 118.949 120.570 -0.149 0.000 2.277 288 I HA -0.203 3.945 4.170 -0.037 0.000 0.243 288 I C 2.416 178.488 176.117 -0.076 0.000 1.094 288 I CA 0.647 61.882 61.300 -0.108 0.000 1.393 288 I CB -0.230 37.705 38.000 -0.108 0.000 1.078 288 I HN -0.055 nan 8.210 nan 0.000 0.417 289 V N 1.157 121.029 119.914 -0.070 0.000 2.332 289 V HA -0.279 3.819 4.120 -0.037 0.000 0.248 289 V C 2.363 178.432 176.094 -0.042 0.000 1.055 289 V CA 1.944 64.214 62.300 -0.050 0.000 1.038 289 V CB -0.732 31.064 31.823 -0.044 0.000 0.651 289 V HN 0.392 nan 8.190 nan 0.000 0.450 290 R N -0.396 120.078 120.500 -0.043 0.000 2.323 290 R HA 0.028 4.346 4.340 -0.037 0.000 0.198 290 R C 0.650 176.930 176.300 -0.034 0.000 0.988 290 R CA 0.186 56.266 56.100 -0.033 0.000 1.041 290 R CB -0.175 30.108 30.300 -0.027 0.000 0.926 290 R HN 0.544 nan 8.270 nan 0.000 0.476 291 E N -0.541 119.633 120.200 -0.043 0.000 2.539 291 E HA -0.212 4.116 4.350 -0.037 0.000 0.253 291 E C -0.576 176.003 176.600 -0.036 0.000 1.145 291 E CA 0.398 56.775 56.400 -0.040 0.000 0.738 291 E CB -1.047 28.635 29.700 -0.030 0.000 1.308 291 E HN 0.478 nan 8.360 nan 0.000 0.409 292 A N 0.883 123.677 122.820 -0.043 0.000 3.051 292 A HA 0.001 4.299 4.320 -0.037 0.000 0.275 292 A C 1.296 178.860 177.584 -0.034 0.000 1.900 292 A CA 0.740 52.757 52.037 -0.034 0.000 1.496 292 A CB -0.290 18.688 19.000 -0.038 0.000 1.013 292 A HN 0.382 nan 8.150 nan 0.000 0.611 293 E N 0.611 120.796 120.200 -0.025 0.000 2.136 293 E HA -0.258 4.070 4.350 -0.037 0.000 0.202 293 E C 1.620 178.212 176.600 -0.014 0.000 1.019 293 E CA 2.202 58.590 56.400 -0.020 0.000 0.819 293 E CB 0.136 29.828 29.700 -0.014 0.000 0.739 293 E HN 0.879 nan 8.360 nan 0.000 0.458 294 E N -0.246 119.950 120.200 -0.007 0.000 2.099 294 E HA -0.082 4.245 4.350 -0.037 0.000 0.191 294 E C 2.022 178.629 176.600 0.012 0.000 0.962 294 E CA 0.375 56.777 56.400 0.003 0.000 0.826 294 E CB -0.165 29.539 29.700 0.006 0.000 0.788 294 E HN 0.326 nan 8.360 nan 0.000 0.461 295 E N 1.340 121.546 120.200 0.010 0.000 2.070 295 E HA -0.206 4.122 4.350 -0.037 0.000 0.197 295 E C 2.200 178.811 176.600 0.018 0.000 1.004 295 E CA 0.835 57.250 56.400 0.025 0.000 0.805 295 E CB -0.196 29.516 29.700 0.020 0.000 0.744 295 E HN 0.055 nan 8.360 nan 0.000 0.451 296 L N 1.263 122.468 121.223 -0.030 0.000 1.989 296 L HA -0.168 4.150 4.340 -0.037 0.000 0.211 296 L C 2.416 179.301 176.870 0.025 0.000 1.071 296 L CA 1.426 56.236 54.840 -0.051 0.000 0.749 296 L CB -0.865 41.144 42.059 -0.084 0.000 0.890 296 L HN -0.038 nan 8.230 nan 0.000 0.431 297 V N -0.382 119.544 119.914 0.020 0.000 2.324 297 V HA -0.327 3.771 4.120 -0.037 0.000 0.250 297 V C 2.698 178.824 176.094 0.054 0.000 1.060 297 V CA 2.063 64.383 62.300 0.032 0.000 1.042 297 V CB -0.408 31.426 31.823 0.018 0.000 0.650 297 V HN 0.520 nan 8.190 nan 0.000 0.450 298 E N -1.157 119.079 120.200 0.061 0.000 2.107 298 E HA -0.206 4.122 4.350 -0.037 0.000 0.191 298 E C 1.958 178.615 176.600 0.095 0.000 0.982 298 E CA 1.347 57.786 56.400 0.065 0.000 0.809 298 E CB -0.418 29.318 29.700 0.060 0.000 0.756 298 E HN 0.736 nan 8.360 nan 0.000 0.459 299 Y N 0.422 120.708 120.300 -0.025 0.000 2.181 299 Y HA -0.180 4.347 4.550 -0.038 0.000 0.288 299 Y C 1.713 177.596 175.900 -0.028 0.000 1.146 299 Y CA 1.691 59.770 58.100 -0.035 0.000 1.164 299 Y CB -0.032 38.359 38.460 -0.114 0.000 0.982 299 Y HN 0.020 nan 8.280 nan 0.000 0.515 300 L N 0.424 121.785 121.223 0.229 0.000 2.093 300 L HA -0.185 4.133 4.340 -0.037 0.000 0.208 300 L C 2.549 179.438 176.870 0.031 0.000 1.085 300 L CA 1.744 56.660 54.840 0.128 0.000 0.755 300 L CB -0.586 41.542 42.059 0.115 0.000 0.904 300 L HN 0.172 nan 8.230 nan 0.000 0.435 301 K N 1.107 121.525 120.400 0.029 0.000 2.057 301 K HA -0.216 4.081 4.320 -0.037 0.000 0.206 301 K C 2.057 178.646 176.600 -0.017 0.000 1.050 301 K CA 1.674 57.966 56.287 0.008 0.000 0.935 301 K CB 0.046 32.555 32.500 0.015 0.000 0.715 301 K HN 0.498 nan 8.250 nan 0.000 0.439 302 E N 0.066 120.243 120.200 -0.038 0.000 2.152 302 E HA -0.120 4.208 4.350 -0.037 0.000 0.192 302 E C 1.835 178.382 176.600 -0.087 0.000 0.983 302 E CA 1.013 57.377 56.400 -0.060 0.000 0.818 302 E CB -0.187 29.476 29.700 -0.063 0.000 0.758 302 E HN 0.058 nan 8.360 nan 0.000 0.467 303 V N 1.771 121.607 119.914 -0.129 0.000 2.358 303 V HA -0.261 3.837 4.120 -0.037 0.000 0.246 303 V C 2.621 178.683 176.094 -0.054 0.000 1.047 303 V CA 2.147 64.377 62.300 -0.118 0.000 1.035 303 V CB -0.608 31.123 31.823 -0.152 0.000 0.658 303 V HN 0.343 nan 8.190 nan 0.000 0.452 304 K N 0.564 120.944 120.400 -0.033 0.000 2.034 304 K HA -0.260 4.038 4.320 -0.037 0.000 0.214 304 K C 2.162 178.750 176.600 -0.020 0.000 1.051 304 K CA 2.599 58.876 56.287 -0.017 0.000 0.931 304 K CB -0.454 32.043 32.500 -0.005 0.000 0.715 304 K HN 0.640 nan 8.250 nan 0.000 0.446 305 I N -0.854 119.702 120.570 -0.023 0.000 2.226 305 I HA -0.247 3.901 4.170 -0.037 0.000 0.245 305 I C 1.908 178.011 176.117 -0.022 0.000 1.100 305 I CA 1.394 62.683 61.300 -0.019 0.000 1.374 305 I CB -0.215 37.774 38.000 -0.018 0.000 1.057 305 I HN -0.021 nan 8.210 nan 0.000 0.413 306 K N 0.910 121.291 120.400 -0.031 0.000 2.062 306 K HA -0.106 4.191 4.320 -0.037 0.000 0.205 306 K C 2.344 178.928 176.600 -0.026 0.000 1.051 306 K CA 1.191 57.460 56.287 -0.030 0.000 0.941 306 K CB -0.426 32.050 32.500 -0.039 0.000 0.719 306 K HN 0.236 nan 8.250 nan 0.000 0.440 307 R N 1.631 122.116 120.500 -0.026 0.000 2.096 307 R HA 0.031 4.349 4.340 -0.037 0.000 0.235 307 R C 2.145 178.433 176.300 -0.019 0.000 1.127 307 R CA 1.372 57.459 56.100 -0.022 0.000 0.968 307 R CB -0.470 29.818 30.300 -0.020 0.000 0.861 307 R HN 0.172 nan 8.270 nan 0.000 0.440 308 M N -0.026 119.564 119.600 -0.017 0.000 2.159 308 M HA -0.139 4.319 4.480 -0.037 0.000 0.263 308 M C 1.728 178.020 176.300 -0.013 0.000 1.063 308 M CA 1.919 57.211 55.300 -0.014 0.000 1.110 308 M CB -0.361 32.232 32.600 -0.011 0.000 1.374 308 M HN 0.153 nan 8.290 nan 0.000 0.411 309 E N 0.693 120.885 120.200 -0.014 0.000 2.233 309 E HA -0.204 4.124 4.350 -0.037 0.000 0.199 309 E C 1.232 177.825 176.600 -0.011 0.000 1.004 309 E CA 1.105 57.498 56.400 -0.012 0.000 0.819 309 E CB -0.362 29.330 29.700 -0.013 0.000 0.738 309 E HN 0.534 nan 8.360 nan 0.000 0.478 310 I N 0.601 121.163 120.570 -0.013 0.000 3.875 310 I HA 0.062 4.210 4.170 -0.037 0.000 0.329 310 I C 0.026 176.135 176.117 -0.012 0.000 1.295 310 I CA -0.197 61.096 61.300 -0.012 0.000 1.129 310 I CB -0.465 37.528 38.000 -0.012 0.000 1.008 310 I HN -0.184 nan 8.210 nan 0.000 0.413 311 D N 0.000 120.392 120.400 -0.013 0.000 6.856 311 D HA 0.000 4.618 4.640 -0.037 0.000 0.175 311 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 311 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 311 D HN 0.000 nan 8.370 nan 0.000 0.683