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 2vjy_1_A DATA FIRST_RESID 2 DATA SEQUENCE SEITLGRYLF ERLKQVEVQT IFGLPGDFNL SLLDNIYEVP GMRWAGNANE DATA SEQUENCE LNAAYAADGY ARLKGMSCII TTFGVGELSA LNGIAGSYAE HVGVLHVVGV DATA SEQUENCE PSVSSQAKQL LLHHTLGNGD FTVFHRMSSN ISETTAMITD INTAPAEIDR DATA SEQUENCE CIRTTYVSQR PVYLGLPANL VDLTVPASLL DTPIDLSLKP NDPEAEEEVI DATA SEQUENCE ENVLQLIKEA KNPVILADAC CSRHDAKAET KKLIDLTQFP AFVTPMGKGS DATA SEQUENCE IDEKHPRFGG VYVGTLSSPA VKEAVESADL VLSVGALLSD FNTGSFSYSY DATA SEQUENCE KTKNIVEFHS DYTKIRSATF PGVQMKFALQ KLLTKVADAA KGYKPVPVPS DATA SEQUENCE EPEHNEAVAD STPLKQEWVW TQVGEFLREG DVVITETGTS AFGINQTHFP DATA SEQUENCE NNTYGISQVL WGSIGFTTGA TLGAAFAAEE IDPKKRVILF IGDGSLQLTV DATA SEQUENCE QEISTMIRWG LKPYLFVLNN DGYTIERLIH GETAQYNCIQ NWQHLELLPT DATA SEQUENCE FGAKDYEAVR VSTTGEWNKL TTDEKFQDNT RIRLIEVMLP TMDAPSNLVK DATA SEQUENCE QAQLTAATNA KN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.613 174.600 0.021 0.000 1.055 2 S CA 0.000 58.210 58.200 0.016 0.000 1.107 2 S CB 0.000 63.211 63.200 0.019 0.000 0.593 3 E N 3.523 123.736 120.200 0.020 0.000 2.212 3 E HA 0.628 5.014 4.350 0.062 0.000 0.268 3 E C -0.243 176.377 176.600 0.033 0.000 0.902 3 E CA -0.700 55.713 56.400 0.022 0.000 0.779 3 E CB 2.054 31.761 29.700 0.011 0.000 1.172 3 E HN 0.736 nan 8.360 nan 0.000 0.409 4 I N -2.123 118.474 120.570 0.046 0.000 2.846 4 I HA 0.507 4.714 4.170 0.062 0.000 0.307 4 I C 0.486 176.637 176.117 0.056 0.000 1.053 4 I CA -1.096 60.240 61.300 0.060 0.000 1.050 4 I CB 1.866 39.919 38.000 0.089 0.000 1.239 4 I HN 0.321 nan 8.210 nan 0.000 0.439 5 T N 0.674 115.264 114.554 0.059 0.000 2.900 5 T HA 0.105 4.492 4.350 0.062 0.000 0.307 5 T C 0.924 175.664 174.700 0.067 0.000 1.065 5 T CA -0.499 61.631 62.100 0.050 0.000 1.105 5 T CB 1.262 70.161 68.868 0.052 0.000 0.979 5 T HN 0.689 nan 8.240 nan 0.000 0.544 6 L N 2.866 124.106 121.223 0.029 0.000 2.081 6 L HA 0.075 4.452 4.340 0.062 0.000 0.212 6 L C 2.519 179.425 176.870 0.060 0.000 1.080 6 L CA 2.544 57.397 54.840 0.021 0.000 0.754 6 L CB -1.325 40.714 42.059 -0.032 0.000 0.893 6 L HN 0.994 nan 8.230 nan 0.000 0.433 7 G N -1.080 107.750 108.800 0.050 0.000 2.446 7 G HA2 -0.367 3.630 3.960 0.062 0.000 0.217 7 G HA3 -0.367 3.630 3.960 0.062 0.000 0.217 7 G C 1.713 176.678 174.900 0.109 0.000 1.168 7 G CA 0.879 46.011 45.100 0.054 0.000 0.771 7 G HN 0.371 nan 8.290 nan 0.000 0.551 8 R N -0.187 120.409 120.500 0.160 0.000 2.083 8 R HA -0.151 4.226 4.340 0.062 0.000 0.237 8 R C 2.209 178.584 176.300 0.126 0.000 1.137 8 R CA 1.737 57.944 56.100 0.177 0.000 0.951 8 R CB -1.268 29.108 30.300 0.126 0.000 0.851 8 R HN 0.453 nan 8.270 nan 0.000 0.434 9 Y N 0.334 120.632 120.300 -0.004 0.000 2.081 9 Y HA -0.301 4.286 4.550 0.061 0.000 0.280 9 Y C 1.928 177.779 175.900 -0.083 0.000 1.163 9 Y CA 2.178 60.259 58.100 -0.032 0.000 1.135 9 Y CB -0.622 37.815 38.460 -0.039 0.000 0.970 9 Y HN 0.214 nan 8.280 nan 0.000 0.498 10 L N -0.191 121.011 121.223 -0.034 0.000 1.997 10 L HA -0.286 4.091 4.340 0.062 0.000 0.216 10 L C 2.117 178.744 176.870 -0.403 0.000 1.074 10 L CA 2.217 56.876 54.840 -0.302 0.000 0.763 10 L CB -1.101 40.634 42.059 -0.540 0.000 0.890 10 L HN 0.309 nan 8.230 nan 0.000 0.434 11 F N -0.670 119.245 119.950 -0.059 0.000 2.325 11 F HA -0.097 4.466 4.527 0.061 0.000 0.299 11 F C 2.454 178.196 175.800 -0.097 0.000 1.090 11 F CA 0.719 58.675 58.000 -0.074 0.000 1.392 11 F CB -0.280 38.677 39.000 -0.071 0.000 1.053 11 F HN 0.143 nan 8.300 nan 0.000 0.521 12 E N 0.160 120.351 120.200 -0.016 0.000 2.112 12 E HA -0.074 4.313 4.350 0.062 0.000 0.190 12 E C 2.358 178.867 176.600 -0.151 0.000 0.979 12 E CA 0.458 56.815 56.400 -0.072 0.000 0.814 12 E CB -0.201 29.438 29.700 -0.102 0.000 0.762 12 E HN 0.250 nan 8.360 nan 0.000 0.460 13 R N 0.706 121.038 120.500 -0.280 0.000 2.083 13 R HA -0.071 4.306 4.340 0.062 0.000 0.237 13 R C 2.578 178.802 176.300 -0.126 0.000 1.137 13 R CA 0.793 56.732 56.100 -0.267 0.000 0.951 13 R CB -0.997 29.071 30.300 -0.385 0.000 0.851 13 R HN 0.238 nan 8.270 nan 0.000 0.434 14 L N 0.585 121.763 121.223 -0.076 0.000 2.056 14 L HA -0.120 4.257 4.340 0.062 0.000 0.207 14 L C 2.635 179.520 176.870 0.024 0.000 1.078 14 L CA 1.289 56.130 54.840 0.002 0.000 0.749 14 L CB -0.473 41.614 42.059 0.047 0.000 0.901 14 L HN 0.149 nan 8.230 nan 0.000 0.433 15 K N 0.315 120.726 120.400 0.019 0.000 2.074 15 K HA -0.261 4.096 4.320 0.062 0.000 0.209 15 K C 2.119 178.719 176.600 -0.001 0.000 1.048 15 K CA 1.668 57.965 56.287 0.016 0.000 0.926 15 K CB -0.035 32.472 32.500 0.012 0.000 0.713 15 K HN 0.361 nan 8.250 nan 0.000 0.444 16 Q N -0.115 119.665 119.800 -0.033 0.000 2.224 16 Q HA -0.089 4.288 4.340 0.062 0.000 0.203 16 Q C 1.570 177.544 176.000 -0.045 0.000 0.970 16 Q CA 1.412 57.188 55.803 -0.046 0.000 0.865 16 Q CB 0.232 28.923 28.738 -0.078 0.000 0.922 16 Q HN 0.341 nan 8.270 nan 0.000 0.445 17 V N -2.484 117.413 119.914 -0.029 0.000 3.421 17 V HA 0.171 4.328 4.120 0.062 0.000 0.316 17 V C -0.078 176.069 176.094 0.088 0.000 1.347 17 V CA 0.043 62.342 62.300 -0.001 0.000 1.183 17 V CB -0.587 31.239 31.823 0.004 0.000 1.092 17 V HN 0.312 nan 8.190 nan 0.000 0.433 18 E N -1.432 118.806 120.200 0.064 0.000 3.303 18 E HA -0.149 4.238 4.350 0.062 0.000 0.302 18 E C 0.005 176.686 176.600 0.135 0.000 0.902 18 E CA 0.498 56.946 56.400 0.078 0.000 1.042 18 E CB -1.637 28.102 29.700 0.066 0.000 1.528 18 E HN 0.568 nan 8.360 nan 0.000 0.424 19 V N 1.307 121.315 119.914 0.157 0.000 2.427 19 V HA 0.013 4.170 4.120 0.062 0.000 0.268 19 V C 1.202 177.352 176.094 0.093 0.000 1.046 19 V CA 0.750 63.176 62.300 0.211 0.000 0.970 19 V CB 1.270 33.185 31.823 0.154 0.000 1.001 19 V HN 0.244 nan 8.190 nan 0.000 0.476 20 Q N 1.873 121.721 119.800 0.080 0.000 2.391 20 Q HA 0.164 4.541 4.340 0.062 0.000 0.243 20 Q C 0.282 176.116 176.000 -0.277 0.000 0.874 20 Q CA 0.255 56.027 55.803 -0.051 0.000 0.950 20 Q CB 0.953 29.694 28.738 0.005 0.000 1.103 20 Q HN 0.756 nan 8.270 nan 0.000 0.544 21 T N 1.532 115.762 114.554 -0.540 0.000 2.797 21 T HA 0.448 4.835 4.350 0.062 0.000 0.279 21 T C -0.543 173.471 174.700 -1.144 0.000 0.991 21 T CA -0.427 61.048 62.100 -1.041 0.000 0.979 21 T CB 1.311 69.219 68.868 -1.601 0.000 0.943 21 T HN -0.015 nan 8.240 nan 0.000 0.444 22 I N 3.585 123.584 120.570 -0.951 0.000 2.378 22 I HA 0.453 4.660 4.170 0.062 0.000 0.291 22 I C -0.435 175.107 176.117 -0.958 0.000 0.992 22 I CA -0.814 60.116 61.300 -0.617 0.000 1.154 22 I CB 0.958 38.939 38.000 -0.033 0.000 1.315 22 I HN 0.562 nan 8.210 nan 0.000 0.448 23 F N 2.972 122.661 119.950 -0.435 0.000 2.408 23 F HA 0.811 5.375 4.527 0.061 0.000 0.325 23 F C 1.054 176.563 175.800 -0.485 0.000 1.082 23 F CA 0.070 57.755 58.000 -0.525 0.000 1.032 23 F CB 1.792 40.596 39.000 -0.326 0.000 1.259 23 F HN 0.682 nan 8.300 nan 0.000 0.503 24 G N 0.481 109.101 108.800 -0.301 0.000 2.331 24 G HA2 0.244 4.241 3.960 0.062 0.000 0.402 24 G HA3 0.244 4.241 3.960 0.062 0.000 0.402 24 G C -2.394 172.507 174.900 0.003 0.000 1.275 24 G CA -1.220 43.844 45.100 -0.060 0.000 1.003 24 G HN 0.527 nan 8.290 nan 0.000 0.500 25 L N 1.770 123.193 121.223 0.334 0.000 2.370 25 L HA 0.717 5.094 4.340 0.062 0.000 0.266 25 L C -1.861 175.296 176.870 0.479 0.000 1.002 25 L CA -1.630 53.457 54.840 0.412 0.000 0.818 25 L CB 2.481 44.664 42.059 0.206 0.000 1.325 25 L HN 0.543 nan 8.230 nan 0.000 0.418 26 P HA 0.446 nan 4.420 nan 0.000 0.274 26 P C -0.748 176.642 177.300 0.150 0.000 1.246 26 P CA -0.313 62.896 63.100 0.183 0.000 0.795 26 P CB 1.169 32.922 31.700 0.088 0.000 1.006 27 G N 0.067 108.934 108.800 0.111 0.000 2.703 27 G HA2 0.259 4.256 3.960 0.062 0.000 0.294 27 G HA3 0.259 4.256 3.960 0.062 0.000 0.294 27 G C 0.458 175.388 174.900 0.049 0.000 1.451 27 G CA -0.427 44.742 45.100 0.115 0.000 0.869 27 G HN 0.477 nan 8.290 nan 0.000 0.516 28 D N 0.141 120.515 120.400 -0.043 0.000 2.191 28 D HA -0.230 4.447 4.640 0.062 0.000 0.195 28 D C 1.476 177.719 176.300 -0.094 0.000 1.003 28 D CA 1.538 55.457 54.000 -0.136 0.000 0.867 28 D CB -0.253 40.404 40.800 -0.238 0.000 0.926 28 D HN 0.395 nan 8.370 nan 0.000 0.450 29 F N 0.812 120.865 119.950 0.171 0.000 2.748 29 F HA 0.038 4.601 4.527 0.060 0.000 0.299 29 F C 1.553 177.404 175.800 0.085 0.000 1.154 29 F CA 0.504 58.575 58.000 0.119 0.000 1.446 29 F CB -0.202 38.889 39.000 0.152 0.000 1.112 29 F HN 0.088 nan 8.300 nan 0.000 0.584 30 N N -0.302 118.523 118.700 0.208 0.000 2.171 30 N HA 0.040 4.817 4.740 0.062 0.000 0.212 30 N C 0.988 176.509 175.510 0.019 0.000 1.184 30 N CA 0.093 53.212 53.050 0.114 0.000 0.888 30 N CB -0.759 37.801 38.487 0.121 0.000 1.038 30 N HN 0.232 nan 8.380 nan 0.000 0.517 31 L N -0.083 121.145 121.223 0.008 0.000 2.046 31 L HA -0.079 4.298 4.340 0.062 0.000 0.208 31 L C 1.933 178.776 176.870 -0.044 0.000 1.077 31 L CA 1.304 56.116 54.840 -0.046 0.000 0.747 31 L CB -0.625 41.416 42.059 -0.030 0.000 0.896 31 L HN 0.154 nan 8.230 nan 0.000 0.432 32 S N 0.211 115.909 115.700 -0.002 0.000 2.370 32 S HA -0.181 4.326 4.470 0.062 0.000 0.226 32 S C 1.877 176.484 174.600 0.010 0.000 1.033 32 S CA 1.284 59.489 58.200 0.007 0.000 1.011 32 S CB -0.383 62.832 63.200 0.025 0.000 0.852 32 S HN 0.245 nan 8.310 nan 0.000 0.457 33 L N 2.043 123.281 121.223 0.025 0.000 2.012 33 L HA -0.055 4.322 4.340 0.062 0.000 0.210 33 L C 1.883 178.787 176.870 0.057 0.000 1.073 33 L CA 1.737 56.621 54.840 0.074 0.000 0.748 33 L CB -0.699 41.408 42.059 0.081 0.000 0.891 33 L HN 0.310 nan 8.230 nan 0.000 0.431 34 L N -1.221 119.924 121.223 -0.130 0.000 2.217 34 L HA -0.131 4.246 4.340 0.062 0.000 0.211 34 L C 2.160 178.762 176.870 -0.447 0.000 1.107 34 L CA 0.686 55.286 54.840 -0.400 0.000 0.783 34 L CB -0.990 40.673 42.059 -0.659 0.000 0.919 34 L HN 0.227 nan 8.230 nan 0.000 0.442 35 D N 0.805 121.088 120.400 -0.194 0.000 2.157 35 D HA -0.230 4.447 4.640 0.062 0.000 0.191 35 D C 1.867 178.084 176.300 -0.139 0.000 1.004 35 D CA 1.320 55.282 54.000 -0.063 0.000 0.854 35 D CB -0.356 40.449 40.800 0.008 0.000 0.936 35 D HN 0.355 nan 8.370 nan 0.000 0.446 36 N N 0.379 118.997 118.700 -0.138 0.000 2.289 36 N HA -0.102 4.675 4.740 0.062 0.000 0.184 36 N C 2.110 177.426 175.510 -0.324 0.000 1.016 36 N CA 0.307 53.301 53.050 -0.093 0.000 0.872 36 N CB -0.026 38.544 38.487 0.138 0.000 0.973 36 N HN 0.318 nan 8.380 nan 0.000 0.433 37 I N 0.720 120.820 120.570 -0.783 0.000 2.151 37 I HA -0.319 3.888 4.170 0.062 0.000 0.243 37 I C 1.659 177.468 176.117 -0.513 0.000 1.080 37 I CA 1.452 62.183 61.300 -0.949 0.000 1.339 37 I CB -0.405 36.903 38.000 -1.153 0.000 1.039 37 I HN 0.081 nan 8.210 nan 0.000 0.409 38 Y N 0.415 120.611 120.300 -0.174 0.000 2.421 38 Y HA -0.117 4.469 4.550 0.061 0.000 0.292 38 Y C 2.256 178.122 175.900 -0.058 0.000 1.136 38 Y CA 0.468 58.516 58.100 -0.088 0.000 1.255 38 Y CB -0.631 37.787 38.460 -0.069 0.000 0.991 38 Y HN 0.156 nan 8.280 nan 0.000 0.552 39 E N 0.172 120.394 120.200 0.036 0.000 2.502 39 E HA 0.025 4.412 4.350 0.062 0.000 0.194 39 E C 0.109 176.720 176.600 0.019 0.000 1.062 39 E CA 0.176 56.596 56.400 0.033 0.000 0.867 39 E CB 0.123 29.841 29.700 0.030 0.000 0.888 39 E HN 0.180 nan 8.360 nan 0.000 0.510 40 V N 1.054 120.963 119.914 -0.008 0.000 2.378 40 V HA 0.405 4.562 4.120 0.062 0.000 0.288 40 V C -2.804 173.293 176.094 0.005 0.000 1.016 40 V CA -2.720 59.581 62.300 0.002 0.000 0.840 40 V CB 1.860 33.691 31.823 0.014 0.000 0.994 40 V HN -0.182 nan 8.190 nan 0.000 0.431 41 P HA 0.325 nan 4.420 nan 0.000 0.261 41 P C 0.987 178.298 177.300 0.017 0.000 1.183 41 P CA 1.683 64.796 63.100 0.023 0.000 0.761 41 P CB 0.834 32.547 31.700 0.022 0.000 0.785 42 G N 2.362 111.178 108.800 0.026 0.000 2.253 42 G HA2 -0.260 3.737 3.960 0.062 0.000 0.251 42 G HA3 -0.260 3.737 3.960 0.062 0.000 0.251 42 G C 0.239 175.134 174.900 -0.008 0.000 0.998 42 G CA -0.315 44.797 45.100 0.020 0.000 0.621 42 G HN 0.463 nan 8.290 nan 0.000 0.524 43 M N 1.395 120.977 119.600 -0.030 0.000 2.211 43 M HA 0.429 4.946 4.480 0.062 0.000 0.356 43 M C 0.845 177.088 176.300 -0.096 0.000 1.216 43 M CA -0.039 55.203 55.300 -0.097 0.000 1.134 43 M CB 0.936 33.456 32.600 -0.133 0.000 1.564 43 M HN 0.529 nan 8.290 nan 0.000 0.463 44 R N 2.357 122.748 120.500 -0.181 0.000 2.807 44 R HA 0.481 4.858 4.340 0.062 0.000 0.276 44 R C -1.615 174.562 176.300 -0.205 0.000 0.979 44 R CA -0.901 55.129 56.100 -0.118 0.000 0.928 44 R CB 1.872 32.048 30.300 -0.207 0.000 1.191 44 R HN 0.835 nan 8.270 nan 0.000 0.471 45 W N 2.988 124.169 121.300 -0.198 0.000 2.316 45 W HA 0.360 5.056 4.660 0.060 0.000 0.308 45 W C -0.002 176.491 176.519 -0.044 0.000 1.106 45 W CA -0.351 56.877 57.345 -0.196 0.000 1.262 45 W CB 1.739 31.157 29.460 -0.069 0.000 1.233 45 W HN 0.951 nan 8.180 nan 0.000 0.447 46 A N 4.610 126.960 122.820 -0.783 0.000 1.902 46 A HA 0.070 4.427 4.320 0.062 0.000 0.217 46 A C 1.509 179.093 177.584 -0.001 0.000 1.181 46 A CA 1.597 53.358 52.037 -0.460 0.000 0.623 46 A CB -1.178 17.459 19.000 -0.605 0.000 0.818 46 A HN 1.528 nan 8.150 nan 0.000 0.443 47 G N -0.153 108.313 108.800 -0.556 0.000 2.417 47 G HA2 -0.226 3.770 3.960 0.062 0.000 0.291 47 G HA3 -0.226 3.770 3.960 0.062 0.000 0.291 47 G C -0.326 174.565 174.900 -0.016 0.000 1.094 47 G CA 0.219 45.256 45.100 -0.105 0.000 1.146 47 G HN 0.708 nan 8.290 nan 0.000 0.519 48 N N -0.410 118.226 118.700 -0.107 0.000 2.371 48 N HA 0.509 5.286 4.740 0.062 0.000 0.243 48 N C 1.549 177.072 175.510 0.022 0.000 1.287 48 N CA 0.445 53.495 53.050 0.001 0.000 0.911 48 N CB 0.610 39.092 38.487 -0.008 0.000 1.142 48 N HN 0.557 nan 8.380 nan 0.000 0.451 49 A N 0.398 123.224 122.820 0.010 0.000 2.081 49 A HA 0.064 4.421 4.320 0.062 0.000 0.214 49 A C 0.134 177.721 177.584 0.005 0.000 1.158 49 A CA 0.804 52.835 52.037 -0.010 0.000 0.724 49 A CB -0.588 18.369 19.000 -0.073 0.000 0.826 49 A HN 0.851 nan 8.150 nan 0.000 0.463 50 N N -2.591 116.114 118.700 0.009 0.000 2.825 50 N HA 0.322 5.099 4.740 0.062 0.000 0.253 50 N C -0.407 175.098 175.510 -0.008 0.000 1.426 50 N CA -0.430 52.626 53.050 0.010 0.000 0.851 50 N CB 0.412 38.907 38.487 0.013 0.000 1.470 50 N HN -0.152 nan 8.380 nan 0.000 0.517 51 E N -0.230 119.961 120.200 -0.014 0.000 2.106 51 E HA -0.024 4.362 4.350 0.062 0.000 0.192 51 E C 1.402 177.929 176.600 -0.121 0.000 0.984 51 E CA 0.810 57.185 56.400 -0.042 0.000 0.806 51 E CB -0.159 29.530 29.700 -0.018 0.000 0.750 51 E HN 0.509 nan 8.360 nan 0.000 0.458 52 L N 1.366 122.500 121.223 -0.148 0.000 1.989 52 L HA -0.212 4.165 4.340 0.062 0.000 0.211 52 L C 1.393 178.002 176.870 -0.436 0.000 1.071 52 L CA 1.874 56.523 54.840 -0.318 0.000 0.749 52 L CB -0.730 41.172 42.059 -0.261 0.000 0.890 52 L HN 0.054 nan 8.230 nan 0.000 0.431 53 N N 0.382 118.976 118.700 -0.176 0.000 2.069 53 N HA -0.189 4.588 4.740 0.062 0.000 0.191 53 N C 1.878 177.363 175.510 -0.041 0.000 1.031 53 N CA 1.764 54.810 53.050 -0.007 0.000 0.852 53 N CB -0.803 37.720 38.487 0.059 0.000 1.018 53 N HN 0.543 nan 8.380 nan 0.000 0.423 54 A N 1.007 123.784 122.820 -0.073 0.000 1.903 54 A HA -0.142 4.215 4.320 0.062 0.000 0.219 54 A C 2.383 179.855 177.584 -0.187 0.000 1.191 54 A CA 2.519 54.501 52.037 -0.092 0.000 0.638 54 A CB -1.126 17.849 19.000 -0.042 0.000 0.823 54 A HN 0.364 nan 8.150 nan 0.000 0.451 55 A N -1.644 121.063 122.820 -0.188 0.000 1.902 55 A HA -0.063 4.294 4.320 0.062 0.000 0.217 55 A C 2.088 179.653 177.584 -0.030 0.000 1.181 55 A CA 1.642 53.572 52.037 -0.179 0.000 0.623 55 A CB -0.786 18.070 19.000 -0.241 0.000 0.818 55 A HN 0.568 nan 8.150 nan 0.000 0.443 56 Y N -0.119 120.177 120.300 -0.005 0.000 2.224 56 Y HA -0.093 4.493 4.550 0.060 0.000 0.289 56 Y C 2.897 178.722 175.900 -0.124 0.000 1.146 56 Y CA 0.340 58.491 58.100 0.084 0.000 1.182 56 Y CB -1.057 37.460 38.460 0.096 0.000 0.983 56 Y HN 0.346 nan 8.280 nan 0.000 0.524 57 A N -0.273 122.458 122.820 -0.148 0.000 1.898 57 A HA 0.047 4.404 4.320 0.062 0.000 0.214 57 A C 2.502 179.604 177.584 -0.805 0.000 1.183 57 A CA 1.378 53.141 52.037 -0.457 0.000 0.622 57 A CB -1.089 17.574 19.000 -0.561 0.000 0.824 57 A HN 0.332 nan 8.150 nan 0.000 0.444 58 A N 0.081 122.357 122.820 -0.906 0.000 1.940 58 A HA -0.247 4.110 4.320 0.062 0.000 0.219 58 A C 1.946 179.486 177.584 -0.074 0.000 1.176 58 A CA 2.028 53.754 52.037 -0.519 0.000 0.631 58 A CB -0.588 18.291 19.000 -0.203 0.000 0.814 58 A HN 0.579 nan 8.150 nan 0.000 0.446 59 D N -0.346 120.061 120.400 0.012 0.000 2.078 59 D HA -0.108 4.569 4.640 0.062 0.000 0.193 59 D C 2.163 178.556 176.300 0.155 0.000 0.990 59 D CA 1.779 55.871 54.000 0.152 0.000 0.827 59 D CB -0.621 40.384 40.800 0.342 0.000 0.975 59 D HN 0.302 nan 8.370 nan 0.000 0.451 60 G N -0.512 108.352 108.800 0.107 0.000 2.476 60 G HA2 -0.344 3.653 3.960 0.062 0.000 0.218 60 G HA3 -0.344 3.653 3.960 0.062 0.000 0.218 60 G C 1.703 176.649 174.900 0.076 0.000 1.164 60 G CA 1.184 46.322 45.100 0.062 0.000 0.768 60 G HN 0.412 nan 8.290 nan 0.000 0.560 61 Y N 1.861 122.143 120.300 -0.031 0.000 2.097 61 Y HA -0.072 4.515 4.550 0.062 0.000 0.282 61 Y C 2.980 178.903 175.900 0.038 0.000 1.152 61 Y CA 1.925 60.059 58.100 0.057 0.000 1.136 61 Y CB -0.362 38.218 38.460 0.200 0.000 0.975 61 Y HN 0.250 nan 8.280 nan 0.000 0.498 62 A N 0.149 123.060 122.820 0.151 0.000 2.015 62 A HA -0.141 4.216 4.320 0.062 0.000 0.219 62 A C 2.231 179.793 177.584 -0.036 0.000 1.163 62 A CA 1.435 53.509 52.037 0.062 0.000 0.646 62 A CB -0.561 18.503 19.000 0.108 0.000 0.806 62 A HN 0.540 nan 8.150 nan 0.000 0.448 63 R N -1.238 119.260 120.500 -0.003 0.000 2.096 63 R HA -0.076 4.301 4.340 0.062 0.000 0.235 63 R C 1.716 177.904 176.300 -0.187 0.000 1.127 63 R CA 1.350 57.455 56.100 0.008 0.000 0.968 63 R CB -0.324 30.073 30.300 0.162 0.000 0.861 63 R HN 0.405 nan 8.270 nan 0.000 0.440 64 L N 0.021 121.075 121.223 -0.282 0.000 2.127 64 L HA -0.019 4.358 4.340 0.062 0.000 0.203 64 L C 1.982 178.649 176.870 -0.338 0.000 1.080 64 L CA 1.639 56.219 54.840 -0.433 0.000 0.768 64 L CB -0.115 41.713 42.059 -0.385 0.000 0.924 64 L HN -0.121 nan 8.230 nan 0.000 0.444 65 K N -1.472 118.727 120.400 -0.335 0.000 2.334 65 K HA 0.291 4.648 4.320 0.062 0.000 0.195 65 K C 1.254 177.774 176.600 -0.134 0.000 1.045 65 K CA 0.857 56.968 56.287 -0.292 0.000 1.004 65 K CB 0.492 32.663 32.500 -0.548 0.000 0.837 65 K HN 0.246 nan 8.250 nan 0.000 0.510 66 G N -0.028 108.695 108.800 -0.129 0.000 2.436 66 G HA2 -0.200 3.797 3.960 0.062 0.000 0.204 66 G HA3 -0.200 3.797 3.960 0.062 0.000 0.204 66 G C 0.106 174.930 174.900 -0.126 0.000 1.026 66 G CA 0.152 45.161 45.100 -0.152 0.000 0.658 66 G HN 0.353 nan 8.290 nan 0.000 0.499 67 M N -0.899 118.724 119.600 0.040 0.000 3.084 67 M HA 0.757 5.274 4.480 0.062 0.000 0.273 67 M C -0.673 175.786 176.300 0.266 0.000 1.242 67 M CA 0.054 55.430 55.300 0.126 0.000 0.819 67 M CB 1.761 34.466 32.600 0.174 0.000 1.625 67 M HN 1.359 nan 8.290 nan 0.000 0.493 68 S N -0.022 115.839 115.700 0.268 0.000 2.643 68 S HA 0.827 5.334 4.470 0.062 0.000 0.270 68 S C -1.654 173.065 174.600 0.199 0.000 1.166 68 S CA -0.605 57.791 58.200 0.326 0.000 0.815 68 S CB 1.610 65.042 63.200 0.387 0.000 1.139 68 S HN 1.502 nan 8.310 nan 0.000 0.472 69 C N 1.788 121.193 119.300 0.175 0.000 2.642 69 C HA 0.763 5.260 4.460 0.062 0.000 0.344 69 C C -0.829 174.277 174.990 0.193 0.000 1.110 69 C CA -0.543 58.568 59.018 0.154 0.000 1.298 69 C CB -0.236 27.578 27.740 0.122 0.000 1.827 69 C HN 1.011 nan 8.230 nan 0.000 0.467 70 I N 6.898 127.578 120.570 0.183 0.000 2.441 70 I HA 0.667 4.873 4.170 0.062 0.000 0.295 70 I C -0.988 175.289 176.117 0.266 0.000 0.994 70 I CA -0.796 60.614 61.300 0.183 0.000 1.144 70 I CB 1.166 39.193 38.000 0.045 0.000 1.314 70 I HN 0.684 nan 8.210 nan 0.000 0.445 71 I N 6.863 127.623 120.570 0.316 0.000 2.433 71 I HA 0.428 4.635 4.170 0.062 0.000 0.292 71 I C 0.061 176.392 176.117 0.357 0.000 1.001 71 I CA -0.286 61.223 61.300 0.347 0.000 1.119 71 I CB 2.085 40.338 38.000 0.421 0.000 1.289 71 I HN 0.630 nan 8.210 nan 0.000 0.438 72 T N 0.420 115.153 114.554 0.298 0.000 2.742 72 T HA 0.464 4.851 4.350 0.062 0.000 0.282 72 T C -0.397 174.434 174.700 0.218 0.000 1.025 72 T CA -0.714 61.549 62.100 0.273 0.000 1.020 72 T CB 2.024 71.084 68.868 0.319 0.000 1.317 72 T HN 0.425 nan 8.240 nan 0.000 0.538 73 T N 0.456 115.132 114.554 0.202 0.000 2.895 73 T HA 0.526 4.913 4.350 0.062 0.000 0.283 73 T C -0.670 174.185 174.700 0.258 0.000 1.014 73 T CA -0.706 61.558 62.100 0.273 0.000 1.037 73 T CB 0.164 69.201 68.868 0.282 0.000 1.006 73 T HN 0.537 nan 8.240 nan 0.000 0.468 74 F N 3.784 123.898 119.950 0.273 0.000 2.604 74 F HA 0.278 4.844 4.527 0.065 0.000 0.390 74 F C 1.460 177.290 175.800 0.050 0.000 1.053 74 F CA 1.894 60.019 58.000 0.208 0.000 1.256 74 F CB -0.313 38.806 39.000 0.199 0.000 0.996 74 F HN 0.908 nan 8.300 nan 0.000 0.564 75 G N 3.862 112.079 108.800 -0.973 0.000 5.431 75 G HA2 -0.400 3.597 3.960 0.062 0.000 0.322 75 G HA3 -0.400 3.597 3.960 0.062 0.000 0.322 75 G C 1.054 175.492 174.900 -0.770 0.000 1.370 75 G CA 1.262 45.492 45.100 -1.450 0.000 0.963 75 G HN 1.612 nan 8.290 nan 0.000 0.797 76 V N -0.169 119.431 119.914 -0.523 0.000 2.453 76 V HA 0.381 4.538 4.120 0.062 0.000 0.247 76 V C 2.683 178.646 176.094 -0.220 0.000 1.048 76 V CA 2.464 64.544 62.300 -0.365 0.000 1.049 76 V CB -1.194 30.374 31.823 -0.425 0.000 0.672 76 V HN 1.421 nan 8.190 nan 0.000 0.457 77 G N 1.508 110.215 108.800 -0.154 0.000 2.404 77 G HA2 -0.181 3.815 3.960 0.062 0.000 0.213 77 G HA3 -0.181 3.815 3.960 0.062 0.000 0.213 77 G C 1.497 176.408 174.900 0.018 0.000 1.189 77 G CA 0.866 45.953 45.100 -0.021 0.000 0.796 77 G HN 0.760 nan 8.290 nan 0.000 0.532 78 E N 0.475 120.695 120.200 0.032 0.000 2.077 78 E HA -0.075 4.312 4.350 0.062 0.000 0.193 78 E C 2.383 179.033 176.600 0.084 0.000 0.989 78 E CA 0.770 57.276 56.400 0.177 0.000 0.800 78 E CB -0.536 29.249 29.700 0.141 0.000 0.746 78 E HN 0.404 nan 8.360 nan 0.000 0.452 79 L N 1.223 122.389 121.223 -0.095 0.000 2.201 79 L HA -0.090 4.287 4.340 0.062 0.000 0.212 79 L C 2.444 179.289 176.870 -0.042 0.000 1.105 79 L CA 0.983 55.774 54.840 -0.082 0.000 0.775 79 L CB -0.281 41.664 42.059 -0.189 0.000 0.913 79 L HN 0.178 nan 8.230 nan 0.000 0.440 80 S N -0.119 115.548 115.700 -0.054 0.000 2.447 80 S HA -0.048 4.459 4.470 0.062 0.000 0.233 80 S C 1.926 176.488 174.600 -0.063 0.000 1.006 80 S CA 1.023 59.195 58.200 -0.047 0.000 0.957 80 S CB 0.009 63.182 63.200 -0.045 0.000 0.773 80 S HN 0.495 nan 8.310 nan 0.000 0.507 81 A N 0.441 123.226 122.820 -0.060 0.000 2.195 81 A HA 0.283 4.640 4.320 0.062 0.000 0.210 81 A C 1.635 179.151 177.584 -0.114 0.000 1.165 81 A CA 0.133 52.088 52.037 -0.137 0.000 0.806 81 A CB -0.193 18.674 19.000 -0.221 0.000 0.847 81 A HN 0.323 nan 8.150 nan 0.000 0.482 82 L N 0.578 121.786 121.223 -0.026 0.000 2.079 82 L HA -0.155 4.222 4.340 0.062 0.000 0.210 82 L C 2.129 179.015 176.870 0.027 0.000 1.081 82 L CA 1.956 56.807 54.840 0.018 0.000 0.752 82 L CB -1.355 40.737 42.059 0.054 0.000 0.896 82 L HN 0.535 nan 8.230 nan 0.000 0.433 83 N N -0.244 118.493 118.700 0.060 0.000 2.223 83 N HA -0.132 4.645 4.740 0.062 0.000 0.185 83 N C 1.877 177.490 175.510 0.171 0.000 1.016 83 N CA 1.363 54.533 53.050 0.201 0.000 0.863 83 N CB -0.216 38.423 38.487 0.255 0.000 0.983 83 N HN 0.308 nan 8.380 nan 0.000 0.429 84 G N 0.466 109.254 108.800 -0.020 0.000 2.394 84 G HA2 -0.089 3.908 3.960 0.062 0.000 0.214 84 G HA3 -0.089 3.908 3.960 0.062 0.000 0.214 84 G C 1.411 176.293 174.900 -0.030 0.000 1.176 84 G CA 0.458 45.560 45.100 0.003 0.000 0.786 84 G HN 0.226 nan 8.290 nan 0.000 0.533 85 I N 2.169 122.689 120.570 -0.083 0.000 2.163 85 I HA -0.187 4.020 4.170 0.062 0.000 0.243 85 I C 3.280 179.316 176.117 -0.134 0.000 1.085 85 I CA 1.343 62.604 61.300 -0.066 0.000 1.347 85 I CB -1.379 36.612 38.000 -0.015 0.000 1.044 85 I HN 0.258 nan 8.210 nan 0.000 0.408 86 A N 1.039 123.717 122.820 -0.237 0.000 1.908 86 A HA -0.138 4.219 4.320 0.062 0.000 0.218 86 A C 2.538 179.494 177.584 -1.048 0.000 1.181 86 A CA 2.009 53.737 52.037 -0.514 0.000 0.627 86 A CB -1.406 17.317 19.000 -0.462 0.000 0.818 86 A HN 0.443 nan 8.150 nan 0.000 0.445 87 G N -0.819 107.226 108.800 -1.259 0.000 2.440 87 G HA2 -0.179 3.818 3.960 0.062 0.000 0.218 87 G HA3 -0.179 3.818 3.960 0.062 0.000 0.218 87 G C 1.813 176.410 174.900 -0.505 0.000 1.154 87 G CA 1.378 45.698 45.100 -1.301 0.000 0.767 87 G HN 0.502 nan 8.290 nan 0.000 0.552 88 S N -0.629 114.916 115.700 -0.259 0.000 2.383 88 S HA -0.075 4.432 4.470 0.062 0.000 0.227 88 S C 1.901 176.464 174.600 -0.063 0.000 1.026 88 S CA 0.987 59.133 58.200 -0.090 0.000 0.981 88 S CB -0.369 62.825 63.200 -0.011 0.000 0.818 88 S HN 0.537 nan 8.310 nan 0.000 0.472 89 Y N 2.385 122.575 120.300 -0.183 0.000 2.133 89 Y HA -0.120 4.467 4.550 0.062 0.000 0.287 89 Y C 2.497 178.336 175.900 -0.102 0.000 1.134 89 Y CA 1.223 59.239 58.100 -0.139 0.000 1.133 89 Y CB -0.775 37.592 38.460 -0.156 0.000 0.987 89 Y HN 0.213 nan 8.280 nan 0.000 0.502 90 A N 0.365 123.186 122.820 0.000 0.000 1.927 90 A HA -0.234 4.123 4.320 0.062 0.000 0.220 90 A C 1.818 179.484 177.584 0.136 0.000 1.185 90 A CA 2.199 54.274 52.037 0.064 0.000 0.639 90 A CB -0.620 18.380 19.000 0.000 0.000 0.820 90 A HN 0.666 nan 8.150 nan 0.000 0.451 91 E N -1.168 119.063 120.200 0.051 0.000 2.465 91 E HA 0.119 4.506 4.350 0.062 0.000 0.195 91 E C -0.808 175.848 176.600 0.093 0.000 1.028 91 E CA -0.120 56.302 56.400 0.037 0.000 0.899 91 E CB 0.060 29.733 29.700 -0.044 0.000 1.032 91 E HN 0.710 nan 8.360 nan 0.000 0.468 92 H N -0.999 117.977 119.070 -0.157 0.000 2.750 92 H HA -0.121 4.472 4.556 0.061 0.000 0.327 92 H C -0.857 174.372 175.328 -0.164 0.000 1.199 92 H CA 0.156 56.099 56.048 -0.174 0.000 1.149 92 H CB -2.546 27.098 29.762 -0.196 0.000 1.543 92 H HN -0.068 nan 8.280 nan 0.000 0.427 93 V N -0.427 119.482 119.914 -0.008 0.000 2.448 93 V HA 0.567 4.724 4.120 0.062 0.000 0.295 93 V C 1.320 177.418 176.094 0.006 0.000 1.025 93 V CA -0.309 61.988 62.300 -0.004 0.000 0.859 93 V CB 2.266 34.107 31.823 0.030 0.000 0.988 93 V HN 0.710 nan 8.190 nan 0.000 0.431 94 G N 4.165 112.965 108.800 0.000 0.000 2.741 94 G HA2 0.432 4.429 3.960 0.062 0.000 0.301 94 G HA3 0.432 4.429 3.960 0.062 0.000 0.301 94 G C -0.351 174.592 174.900 0.072 0.000 0.834 94 G CA -0.061 45.056 45.100 0.030 0.000 1.683 94 G HN 0.539 nan 8.290 nan 0.000 0.506 95 V N 3.815 123.779 119.914 0.084 0.000 2.398 95 V HA 0.324 4.481 4.120 0.062 0.000 0.286 95 V C -0.034 176.134 176.094 0.123 0.000 1.026 95 V CA -0.979 61.382 62.300 0.102 0.000 0.868 95 V CB 1.533 33.401 31.823 0.074 0.000 0.982 95 V HN 0.555 nan 8.190 nan 0.000 0.443 96 L N 4.968 126.270 121.223 0.131 0.000 2.257 96 L HA 0.431 4.808 4.340 0.062 0.000 0.290 96 L C -0.053 176.917 176.870 0.165 0.000 1.044 96 L CA 0.158 55.076 54.840 0.131 0.000 0.810 96 L CB 0.507 42.626 42.059 0.100 0.000 1.193 96 L HN 0.750 nan 8.230 nan 0.000 0.425 97 H N 5.052 124.137 119.070 0.026 0.000 2.741 97 H HA 0.432 5.024 4.556 0.061 0.000 0.282 97 H C -1.161 174.084 175.328 -0.138 0.000 1.122 97 H CA -0.907 55.132 56.048 -0.014 0.000 1.293 97 H CB 0.838 30.618 29.762 0.030 0.000 1.415 97 H HN 0.492 nan 8.280 nan 0.000 0.472 98 V N 6.664 126.588 119.914 0.017 0.000 2.407 98 V HA 0.132 4.289 4.120 0.062 0.000 0.278 98 V C -0.062 175.914 176.094 -0.195 0.000 1.037 98 V CA -0.622 61.588 62.300 -0.150 0.000 0.900 98 V CB 1.355 33.156 31.823 -0.036 0.000 0.983 98 V HN 0.472 nan 8.190 nan 0.000 0.459 99 V N 3.839 123.545 119.914 -0.346 0.000 2.409 99 V HA 0.571 4.728 4.120 0.062 0.000 0.291 99 V C 0.779 176.857 176.094 -0.026 0.000 1.020 99 V CA -0.567 61.616 62.300 -0.195 0.000 0.848 99 V CB 1.628 33.261 31.823 -0.316 0.000 0.990 99 V HN 0.954 nan 8.190 nan 0.000 0.430 100 G N 3.840 112.698 108.800 0.097 0.000 2.354 100 G HA2 0.496 4.493 3.960 0.062 0.000 0.266 100 G HA3 0.496 4.493 3.960 0.062 0.000 0.266 100 G C -0.206 174.826 174.900 0.221 0.000 1.242 100 G CA 0.073 45.266 45.100 0.155 0.000 0.923 100 G HN 1.001 nan 8.290 nan 0.000 0.476 101 V N 0.907 120.854 119.914 0.055 0.000 3.046 101 V HA 0.807 4.964 4.120 0.062 0.000 0.316 101 V C -2.639 173.132 176.094 -0.539 0.000 1.104 101 V CA -3.001 59.180 62.300 -0.197 0.000 1.006 101 V CB 2.210 34.006 31.823 -0.045 0.000 1.058 101 V HN 0.468 nan 8.190 nan 0.000 0.440 102 P HA 0.140 nan 4.420 nan 0.000 0.268 102 P C 0.130 177.173 177.300 -0.428 0.000 1.208 102 P CA 0.367 62.925 63.100 -0.903 0.000 0.777 102 P CB 0.264 31.389 31.700 -0.958 0.000 0.875 103 S N 1.083 116.644 115.700 -0.232 0.000 2.563 103 S HA -0.029 4.478 4.470 0.062 0.000 0.269 103 S C 1.389 175.847 174.600 -0.236 0.000 1.364 103 S CA -0.385 57.715 58.200 -0.166 0.000 1.010 103 S CB -0.194 62.953 63.200 -0.089 0.000 0.877 103 S HN 0.208 nan 8.310 nan 0.000 0.549 104 V N 2.084 121.893 119.914 -0.175 0.000 2.343 104 V HA -0.163 3.994 4.120 0.062 0.000 0.247 104 V C 2.953 178.928 176.094 -0.198 0.000 1.051 104 V CA 2.360 64.553 62.300 -0.178 0.000 1.036 104 V CB -1.380 30.375 31.823 -0.114 0.000 0.654 104 V HN 1.102 nan 8.190 nan 0.000 0.451 105 S N -1.228 114.376 115.700 -0.160 0.000 2.436 105 S HA -0.125 4.382 4.470 0.062 0.000 0.228 105 S C 2.060 176.546 174.600 -0.189 0.000 1.014 105 S CA 1.316 59.430 58.200 -0.144 0.000 0.950 105 S CB -0.225 62.920 63.200 -0.091 0.000 0.784 105 S HN 0.456 nan 8.310 nan 0.000 0.504 106 S N 2.222 117.782 115.700 -0.233 0.000 2.365 106 S HA -0.183 4.324 4.470 0.062 0.000 0.225 106 S C 2.152 176.397 174.600 -0.590 0.000 1.039 106 S CA 1.787 59.800 58.200 -0.311 0.000 1.033 106 S CB -0.475 62.539 63.200 -0.310 0.000 0.887 106 S HN 0.708 nan 8.310 nan 0.000 0.447 107 Q N 0.591 119.914 119.800 -0.794 0.000 2.046 107 Q HA 0.011 4.388 4.340 0.062 0.000 0.200 107 Q C 2.593 178.305 176.000 -0.481 0.000 0.975 107 Q CA 1.233 56.379 55.803 -1.094 0.000 0.836 107 Q CB -0.395 27.876 28.738 -0.779 0.000 0.896 107 Q HN 0.575 nan 8.270 nan 0.000 0.428 108 A N 2.240 124.886 122.820 -0.291 0.000 1.873 108 A HA -0.235 4.122 4.320 0.062 0.000 0.218 108 A C 1.883 179.405 177.584 -0.103 0.000 1.193 108 A CA 1.776 53.724 52.037 -0.149 0.000 0.629 108 A CB -0.404 18.526 19.000 -0.116 0.000 0.826 108 A HN 0.226 nan 8.150 nan 0.000 0.447 109 K N -0.545 119.787 120.400 -0.113 0.000 2.525 109 K HA 0.045 4.402 4.320 0.062 0.000 0.192 109 K C -0.233 176.365 176.600 -0.004 0.000 1.029 109 K CA 0.509 56.765 56.287 -0.052 0.000 1.029 109 K CB -0.028 32.445 32.500 -0.045 0.000 0.814 109 K HN 0.606 nan 8.250 nan 0.000 0.503 110 Q N 0.889 120.689 119.800 -0.000 0.000 2.439 110 Q HA -0.183 4.194 4.340 0.062 0.000 0.325 110 Q C -0.939 175.200 176.000 0.233 0.000 1.372 110 Q CA -0.044 55.896 55.803 0.229 0.000 0.909 110 Q CB -1.344 27.518 28.738 0.206 0.000 1.167 110 Q HN 0.148 nan 8.270 nan 0.000 0.418 111 L N 0.589 121.922 121.223 0.184 0.000 2.525 111 L HA 0.014 4.391 4.340 0.062 0.000 0.278 111 L C 0.728 177.757 176.870 0.265 0.000 1.218 111 L CA 0.704 55.652 54.840 0.180 0.000 0.878 111 L CB 0.270 42.395 42.059 0.111 0.000 1.127 111 L HN 0.463 nan 8.230 nan 0.000 0.492 112 L N 5.542 126.864 121.223 0.165 0.000 2.415 112 L HA 0.186 4.563 4.340 0.062 0.000 0.269 112 L C -0.284 176.679 176.870 0.156 0.000 1.244 112 L CA -0.020 54.901 54.840 0.134 0.000 1.113 112 L CB -0.361 41.755 42.059 0.095 0.000 1.352 112 L HN 0.460 nan 8.230 nan 0.000 0.433 113 L N 3.252 124.588 121.223 0.188 0.000 2.375 113 L HA 0.347 4.723 4.340 0.062 0.000 0.268 113 L C 0.491 177.455 176.870 0.158 0.000 1.058 113 L CA -1.106 53.847 54.840 0.188 0.000 0.803 113 L CB 0.903 43.079 42.059 0.195 0.000 1.212 113 L HN 0.499 nan 8.230 nan 0.000 0.451 114 H N 1.228 120.369 119.070 0.119 0.000 3.058 114 H HA -0.125 4.467 4.556 0.059 0.000 0.347 114 H C -0.085 175.350 175.328 0.179 0.000 1.087 114 H CA 0.352 56.416 56.048 0.027 0.000 1.375 114 H CB 0.040 29.680 29.762 -0.204 0.000 1.312 114 H HN 0.727 nan 8.280 nan 0.000 0.607 115 H N -1.532 117.709 119.070 0.286 0.000 3.080 115 H HA -0.187 4.406 4.556 0.062 0.000 0.254 115 H C 0.479 176.002 175.328 0.325 0.000 1.179 115 H CA 1.137 57.346 56.048 0.268 0.000 1.144 115 H CB -2.436 27.575 29.762 0.416 0.000 1.261 115 H HN 0.970 nan 8.280 nan 0.000 0.333 116 T N -2.757 112.035 114.554 0.395 0.000 2.937 116 T HA 0.634 5.021 4.350 0.062 0.000 0.283 116 T C 1.501 176.322 174.700 0.201 0.000 1.012 116 T CA -0.913 61.368 62.100 0.303 0.000 0.997 116 T CB 1.512 70.401 68.868 0.034 0.000 1.136 116 T HN 0.129 nan 8.240 nan 0.000 0.551 117 L N 0.875 122.167 121.223 0.116 0.000 2.645 117 L HA 0.273 4.650 4.340 0.062 0.000 0.235 117 L C 2.059 178.949 176.870 0.034 0.000 1.150 117 L CA 0.397 55.282 54.840 0.075 0.000 0.911 117 L CB -1.097 40.977 42.059 0.024 0.000 1.077 117 L HN 1.219 nan 8.230 nan 0.000 0.438 118 G N 1.570 110.386 108.800 0.027 0.000 2.175 118 G HA2 -0.362 3.635 3.960 0.062 0.000 0.265 118 G HA3 -0.362 3.635 3.960 0.062 0.000 0.265 118 G C 0.584 175.483 174.900 -0.002 0.000 0.979 118 G CA 0.769 45.883 45.100 0.023 0.000 0.663 118 G HN 0.665 nan 8.290 nan 0.000 0.533 119 N N -0.384 118.292 118.700 -0.039 0.000 2.184 119 N HA 0.404 5.181 4.740 0.062 0.000 0.206 119 N C 1.591 177.072 175.510 -0.049 0.000 1.151 119 N CA 0.753 53.780 53.050 -0.038 0.000 0.878 119 N CB -0.031 38.428 38.487 -0.046 0.000 1.014 119 N HN 1.504 nan 8.380 nan 0.000 0.512 120 G N 0.156 108.905 108.800 -0.085 0.000 2.184 120 G HA2 -0.288 3.709 3.960 0.062 0.000 0.264 120 G HA3 -0.288 3.709 3.960 0.062 0.000 0.264 120 G C -0.578 174.284 174.900 -0.062 0.000 0.975 120 G CA 0.321 45.407 45.100 -0.024 0.000 0.642 120 G HN 0.601 nan 8.290 nan 0.000 0.536 121 D N -0.160 120.118 120.400 -0.204 0.000 2.411 121 D HA 0.502 5.179 4.640 0.062 0.000 0.225 121 D C 0.874 177.005 176.300 -0.282 0.000 1.156 121 D CA -0.916 52.991 54.000 -0.155 0.000 0.874 121 D CB -0.248 40.460 40.800 -0.153 0.000 1.034 121 D HN 0.107 nan 8.370 nan 0.000 0.502 122 F N 1.272 121.216 119.950 -0.009 0.000 2.797 122 F HA 0.030 4.595 4.527 0.064 0.000 0.302 122 F C 2.381 178.232 175.800 0.085 0.000 1.130 122 F CA 0.371 58.416 58.000 0.074 0.000 1.387 122 F CB 0.279 39.253 39.000 -0.044 0.000 1.107 122 F HN 0.372 nan 8.300 nan 0.000 0.577 123 T N -4.665 109.926 114.554 0.062 0.000 3.014 123 T HA 0.017 4.404 4.350 0.062 0.000 0.250 123 T C 1.917 176.542 174.700 -0.124 0.000 1.060 123 T CA 0.686 62.802 62.100 0.027 0.000 1.040 123 T CB -0.404 68.452 68.868 -0.020 0.000 0.971 123 T HN 0.111 nan 8.240 nan 0.000 0.497 124 V N 0.915 120.635 119.914 -0.324 0.000 2.343 124 V HA -0.039 4.118 4.120 0.062 0.000 0.247 124 V C 2.012 177.889 176.094 -0.362 0.000 1.051 124 V CA 1.740 63.790 62.300 -0.416 0.000 1.036 124 V CB -0.839 30.655 31.823 -0.548 0.000 0.654 124 V HN 0.508 nan 8.190 nan 0.000 0.451 125 F N 0.115 120.037 119.950 -0.046 0.000 2.206 125 F HA 0.008 4.574 4.527 0.065 0.000 0.298 125 F C 2.386 178.142 175.800 -0.073 0.000 1.090 125 F CA 1.542 59.499 58.000 -0.071 0.000 1.323 125 F CB -1.488 37.426 39.000 -0.144 0.000 1.028 125 F HN 0.381 nan 8.300 nan 0.000 0.492 126 H N 0.699 119.731 119.070 -0.063 0.000 2.321 126 H HA -0.124 4.468 4.556 0.061 0.000 0.300 126 H C 2.429 177.534 175.328 -0.371 0.000 1.087 126 H CA 1.545 57.349 56.048 -0.406 0.000 1.319 126 H CB 0.070 29.749 29.762 -0.140 0.000 1.379 126 H HN 0.125 nan 8.280 nan 0.000 0.501 127 R N -0.114 120.212 120.500 -0.289 0.000 2.083 127 R HA -0.151 4.226 4.340 0.062 0.000 0.237 127 R C 2.737 178.928 176.300 -0.182 0.000 1.137 127 R CA 1.974 57.901 56.100 -0.289 0.000 0.951 127 R CB -0.108 30.058 30.300 -0.224 0.000 0.851 127 R HN 0.410 nan 8.270 nan 0.000 0.434 128 M N -0.395 119.140 119.600 -0.109 0.000 2.065 128 M HA -0.203 4.314 4.480 0.062 0.000 0.259 128 M C 2.339 178.598 176.300 -0.068 0.000 1.069 128 M CA 1.689 56.958 55.300 -0.052 0.000 1.110 128 M CB -0.280 32.339 32.600 0.033 0.000 1.328 128 M HN 0.056 nan 8.290 nan 0.000 0.405 129 S N 0.457 116.102 115.700 -0.093 0.000 2.400 129 S HA -0.131 4.376 4.470 0.062 0.000 0.232 129 S C 1.981 176.518 174.600 -0.106 0.000 1.025 129 S CA 1.629 59.779 58.200 -0.083 0.000 0.993 129 S CB -0.471 62.652 63.200 -0.129 0.000 0.808 129 S HN 0.655 nan 8.310 nan 0.000 0.478 130 S N 2.252 117.856 115.700 -0.159 0.000 2.442 130 S HA -0.035 4.472 4.470 0.062 0.000 0.236 130 S C 1.437 175.968 174.600 -0.116 0.000 1.007 130 S CA 0.708 58.844 58.200 -0.106 0.000 0.965 130 S CB -0.454 62.665 63.200 -0.134 0.000 0.773 130 S HN 0.481 nan 8.310 nan 0.000 0.504 131 N N 1.929 120.549 118.700 -0.133 0.000 2.453 131 N HA 0.042 4.819 4.740 0.062 0.000 0.183 131 N C 1.275 176.607 175.510 -0.297 0.000 1.041 131 N CA 1.517 54.467 53.050 -0.168 0.000 0.900 131 N CB -0.157 38.254 38.487 -0.128 0.000 0.961 131 N HN 0.812 nan 8.380 nan 0.000 0.443 132 I N -3.197 117.206 120.570 -0.280 0.000 3.658 132 I HA 0.354 4.561 4.170 0.062 0.000 0.328 132 I C -0.465 175.513 176.117 -0.232 0.000 1.567 132 I CA -0.395 60.633 61.300 -0.453 0.000 1.078 132 I CB 0.520 38.366 38.000 -0.258 0.000 1.267 132 I HN -0.296 nan 8.210 nan 0.000 0.495 133 S N 0.932 116.568 115.700 -0.107 0.000 2.536 133 S HA 0.295 4.802 4.470 0.062 0.000 0.298 133 S C 0.677 175.403 174.600 0.211 0.000 1.083 133 S CA -0.395 57.884 58.200 0.132 0.000 0.995 133 S CB 2.648 65.936 63.200 0.147 0.000 1.058 133 S HN 0.372 nan 8.310 nan 0.000 0.488 134 E N 1.586 121.950 120.200 0.273 0.000 2.106 134 E HA -0.005 4.382 4.350 0.062 0.000 0.192 134 E C 0.703 177.387 176.600 0.141 0.000 0.984 134 E CA 1.256 57.785 56.400 0.215 0.000 0.806 134 E CB 0.258 30.045 29.700 0.145 0.000 0.750 134 E HN 0.564 nan 8.360 nan 0.000 0.458 135 T N -2.034 112.604 114.554 0.140 0.000 2.711 135 T HA 0.538 4.925 4.350 0.062 0.000 0.302 135 T C -1.486 173.312 174.700 0.163 0.000 1.373 135 T CA -0.141 62.033 62.100 0.124 0.000 1.000 135 T CB 1.083 70.013 68.868 0.103 0.000 1.483 135 T HN 0.183 nan 8.240 nan 0.000 0.499 136 T N -0.768 113.891 114.554 0.175 0.000 2.843 136 T HA 0.860 5.247 4.350 0.062 0.000 0.302 136 T C -1.341 173.465 174.700 0.176 0.000 1.232 136 T CA -0.512 61.732 62.100 0.240 0.000 1.009 136 T CB 1.508 70.585 68.868 0.349 0.000 1.254 136 T HN 1.199 nan 8.240 nan 0.000 0.504 137 A N 1.595 124.489 122.820 0.123 0.000 2.408 137 A HA 0.745 5.102 4.320 0.062 0.000 0.295 137 A C -0.842 176.716 177.584 -0.043 0.000 1.040 137 A CA -0.797 51.271 52.037 0.050 0.000 0.707 137 A CB 1.639 20.659 19.000 0.034 0.000 1.235 137 A HN 1.016 nan 8.150 nan 0.000 0.418 138 M N 4.091 123.666 119.600 -0.041 0.000 2.047 138 M HA 0.523 5.040 4.480 0.062 0.000 0.342 138 M C -1.260 175.035 176.300 -0.009 0.000 1.058 138 M CA -0.393 54.874 55.300 -0.054 0.000 0.991 138 M CB -0.134 32.465 32.600 0.000 0.000 1.474 138 M HN 0.567 nan 8.290 nan 0.000 0.419 139 I N 4.635 125.187 120.570 -0.030 0.000 2.556 139 I HA 0.164 4.371 4.170 0.062 0.000 0.284 139 I C 0.837 176.935 176.117 -0.031 0.000 1.114 139 I CA 0.305 61.587 61.300 -0.029 0.000 1.418 139 I CB 0.989 38.963 38.000 -0.042 0.000 1.394 139 I HN 0.923 nan 8.210 nan 0.000 0.552 140 T N -0.605 113.932 114.554 -0.028 0.000 3.010 140 T HA 0.110 4.497 4.350 0.062 0.000 0.253 140 T C 0.129 174.806 174.700 -0.038 0.000 0.939 140 T CA -0.286 61.793 62.100 -0.035 0.000 0.910 140 T CB 0.274 69.126 68.868 -0.026 0.000 1.226 140 T HN 0.440 nan 8.240 nan 0.000 0.508 141 D N 0.726 121.105 120.400 -0.035 0.000 2.381 141 D HA 0.387 5.064 4.640 0.062 0.000 0.235 141 D C 0.769 177.040 176.300 -0.049 0.000 1.068 141 D CA -0.941 53.036 54.000 -0.038 0.000 0.832 141 D CB 1.544 42.325 40.800 -0.032 0.000 1.101 141 D HN 0.024 nan 8.370 nan 0.000 0.515 142 I N 4.049 124.587 120.570 -0.053 0.000 2.454 142 I HA -0.189 4.018 4.170 0.062 0.000 0.254 142 I C 1.400 177.470 176.117 -0.078 0.000 1.156 142 I CA 1.088 62.348 61.300 -0.067 0.000 1.433 142 I CB -0.110 37.855 38.000 -0.060 0.000 1.082 142 I HN 0.381 nan 8.210 nan 0.000 0.432 143 N N -0.287 118.376 118.700 -0.062 0.000 2.459 143 N HA -0.080 4.697 4.740 0.062 0.000 0.181 143 N C 1.586 177.054 175.510 -0.069 0.000 1.046 143 N CA 1.631 54.644 53.050 -0.061 0.000 0.904 143 N CB -0.331 38.130 38.487 -0.044 0.000 0.964 143 N HN 0.584 nan 8.380 nan 0.000 0.444 144 T N -3.956 110.558 114.554 -0.066 0.000 3.040 144 T HA 0.456 4.843 4.350 0.062 0.000 0.266 144 T C 1.737 176.393 174.700 -0.073 0.000 1.005 144 T CA 0.219 62.284 62.100 -0.059 0.000 0.906 144 T CB 0.340 69.187 68.868 -0.034 0.000 1.082 144 T HN 0.038 nan 8.240 nan 0.000 0.531 145 A N 3.062 125.823 122.820 -0.097 0.000 1.877 145 A HA 0.152 4.509 4.320 0.062 0.000 0.216 145 A C 0.114 177.609 177.584 -0.150 0.000 1.186 145 A CA 1.226 53.200 52.037 -0.105 0.000 0.620 145 A CB -1.630 17.303 19.000 -0.111 0.000 0.822 145 A HN 0.451 nan 8.150 nan 0.000 0.443 146 P HA -0.187 nan 4.420 nan 0.000 0.216 146 P C 1.680 178.925 177.300 -0.091 0.000 1.153 146 P CA 2.142 64.957 63.100 -0.475 0.000 0.858 146 P CB -0.095 31.223 31.700 -0.636 0.000 0.789 147 A N -0.573 122.211 122.820 -0.060 0.000 1.929 147 A HA -0.165 4.192 4.320 0.062 0.000 0.216 147 A C 2.226 179.824 177.584 0.023 0.000 1.176 147 A CA 1.314 53.354 52.037 0.005 0.000 0.628 147 A CB -0.940 18.055 19.000 -0.007 0.000 0.816 147 A HN 0.038 nan 8.150 nan 0.000 0.444 148 E N 0.096 120.299 120.200 0.005 0.000 2.072 148 E HA -0.101 4.286 4.350 0.062 0.000 0.191 148 E C 1.939 178.561 176.600 0.036 0.000 0.985 148 E CA 0.837 57.247 56.400 0.018 0.000 0.801 148 E CB -0.330 29.371 29.700 0.002 0.000 0.750 148 E HN 0.712 nan 8.360 nan 0.000 0.452 149 I N 1.369 121.968 120.570 0.050 0.000 2.226 149 I HA -0.272 3.935 4.170 0.062 0.000 0.245 149 I C 1.750 177.920 176.117 0.088 0.000 1.100 149 I CA 1.175 62.522 61.300 0.078 0.000 1.374 149 I CB -0.182 37.912 38.000 0.156 0.000 1.057 149 I HN -0.032 nan 8.210 nan 0.000 0.413 150 D N 0.412 120.883 120.400 0.118 0.000 2.117 150 D HA -0.199 4.478 4.640 0.062 0.000 0.197 150 D C 2.174 178.509 176.300 0.058 0.000 0.987 150 D CA 0.991 55.042 54.000 0.085 0.000 0.829 150 D CB -0.329 40.533 40.800 0.103 0.000 0.961 150 D HN 0.193 nan 8.370 nan 0.000 0.460 151 R N 0.189 120.723 120.500 0.057 0.000 2.105 151 R HA -0.137 4.239 4.340 0.062 0.000 0.239 151 R C 1.957 178.294 176.300 0.062 0.000 1.135 151 R CA 1.404 57.536 56.100 0.054 0.000 0.967 151 R CB -0.438 29.892 30.300 0.049 0.000 0.861 151 R HN 0.203 nan 8.270 nan 0.000 0.442 152 C N 0.117 119.454 119.300 0.061 0.000 2.462 152 C HA 0.006 4.503 4.460 0.062 0.000 0.278 152 C C 2.576 177.611 174.990 0.076 0.000 1.253 152 C CA 0.448 59.507 59.018 0.068 0.000 1.713 152 C CB -0.728 27.043 27.740 0.052 0.000 2.049 152 C HN 0.526 nan 8.230 nan 0.000 0.477 153 I N 0.853 121.462 120.570 0.064 0.000 2.208 153 I HA -0.242 3.965 4.170 0.062 0.000 0.245 153 I C 2.804 178.984 176.117 0.104 0.000 1.097 153 I CA 1.763 63.107 61.300 0.073 0.000 1.363 153 I CB -0.530 37.489 38.000 0.031 0.000 1.051 153 I HN 0.383 nan 8.210 nan 0.000 0.413 154 R N 0.725 121.270 120.500 0.075 0.000 2.070 154 R HA -0.177 4.200 4.340 0.062 0.000 0.232 154 R C 2.236 178.616 176.300 0.134 0.000 1.138 154 R CA 2.393 58.544 56.100 0.086 0.000 0.936 154 R CB -0.695 29.637 30.300 0.054 0.000 0.839 154 R HN 0.175 nan 8.270 nan 0.000 0.429 155 T N 0.525 115.144 114.554 0.108 0.000 2.624 155 T HA -0.198 4.189 4.350 0.062 0.000 0.268 155 T C 1.791 176.563 174.700 0.120 0.000 1.041 155 T CA 2.239 64.402 62.100 0.105 0.000 1.159 155 T CB -0.650 68.274 68.868 0.092 0.000 0.863 155 T HN 0.474 nan 8.240 nan 0.000 0.434 156 T N 0.690 115.323 114.554 0.130 0.000 2.607 156 T HA -0.170 4.217 4.350 0.062 0.000 0.267 156 T C 1.621 176.403 174.700 0.137 0.000 1.049 156 T CA 1.758 63.935 62.100 0.128 0.000 1.162 156 T CB -0.650 68.300 68.868 0.137 0.000 0.863 156 T HN 0.515 nan 8.240 nan 0.000 0.424 157 Y N 1.121 121.453 120.300 0.053 0.000 2.200 157 Y HA -0.112 4.475 4.550 0.062 0.000 0.290 157 Y C 2.345 178.275 175.900 0.051 0.000 1.137 157 Y CA 0.917 59.046 58.100 0.048 0.000 1.163 157 Y CB -0.250 38.235 38.460 0.041 0.000 0.988 157 Y HN -0.031 nan 8.280 nan 0.000 0.518 158 V N -0.395 119.686 119.914 0.279 0.000 2.346 158 V HA -0.210 3.947 4.120 0.062 0.000 0.244 158 V C 2.413 178.571 176.094 0.106 0.000 1.037 158 V CA 1.899 64.321 62.300 0.203 0.000 1.029 158 V CB -0.739 31.195 31.823 0.185 0.000 0.663 158 V HN 0.586 nan 8.190 nan 0.000 0.454 159 S N -1.394 114.360 115.700 0.090 0.000 2.522 159 S HA -0.099 4.408 4.470 0.062 0.000 0.227 159 S C 0.985 175.645 174.600 0.100 0.000 0.986 159 S CA 0.104 58.343 58.200 0.066 0.000 0.929 159 S CB -0.227 62.993 63.200 0.033 0.000 0.769 159 S HN 0.539 nan 8.310 nan 0.000 0.529 160 Q N 1.117 120.951 119.800 0.056 0.000 2.443 160 Q HA -0.131 4.246 4.340 0.062 0.000 0.337 160 Q C -0.739 175.254 176.000 -0.012 0.000 1.401 160 Q CA 0.943 56.749 55.803 0.006 0.000 0.943 160 Q CB -1.143 27.572 28.738 -0.038 0.000 1.177 160 Q HN 0.691 nan 8.270 nan 0.000 0.394 161 R N -0.538 119.952 120.500 -0.016 0.000 2.774 161 R HA 0.554 4.931 4.340 0.062 0.000 0.272 161 R C -2.643 173.689 176.300 0.054 0.000 1.000 161 R CA -2.023 54.043 56.100 -0.056 0.000 0.906 161 R CB 1.031 31.222 30.300 -0.181 0.000 1.227 161 R HN -0.117 nan 8.270 nan 0.000 0.468 162 P HA 0.133 nan 4.420 nan 0.000 0.268 162 P C -0.378 177.030 177.300 0.180 0.000 1.205 162 P CA -0.177 63.011 63.100 0.147 0.000 0.771 162 P CB 0.674 32.469 31.700 0.159 0.000 0.858 163 V N 3.680 123.699 119.914 0.175 0.000 2.769 163 V HA 0.302 4.459 4.120 0.062 0.000 0.312 163 V C -0.645 175.579 176.094 0.217 0.000 1.061 163 V CA -0.736 61.674 62.300 0.183 0.000 0.931 163 V CB 1.872 33.778 31.823 0.138 0.000 1.010 163 V HN 0.434 nan 8.190 nan 0.000 0.433 164 Y N 4.737 125.088 120.300 0.084 0.000 2.328 164 Y HA 0.724 5.309 4.550 0.060 0.000 0.337 164 Y C -0.760 175.117 175.900 -0.038 0.000 1.008 164 Y CA -0.610 57.508 58.100 0.029 0.000 1.129 164 Y CB 1.537 40.022 38.460 0.042 0.000 1.185 164 Y HN 0.565 nan 8.280 nan 0.000 0.476 165 L N 6.587 127.553 121.223 -0.429 0.000 2.406 165 L HA 0.716 5.093 4.340 0.062 0.000 0.270 165 L C -0.675 175.930 176.870 -0.441 0.000 0.982 165 L CA -0.195 54.472 54.840 -0.287 0.000 0.843 165 L CB 1.537 43.512 42.059 -0.141 0.000 1.225 165 L HN 0.747 nan 8.230 nan 0.000 0.412 166 G N 5.717 114.331 108.800 -0.310 0.000 2.335 166 G HA2 0.589 4.586 3.960 0.062 0.000 0.316 166 G HA3 0.589 4.586 3.960 0.062 0.000 0.316 166 G C -1.144 173.690 174.900 -0.110 0.000 1.129 166 G CA -0.472 44.498 45.100 -0.217 0.000 0.899 166 G HN 0.552 nan 8.290 nan 0.000 0.448 167 L N 4.253 125.425 121.223 -0.084 0.000 2.324 167 L HA 0.297 4.674 4.340 0.062 0.000 0.274 167 L C -2.307 174.540 176.870 -0.039 0.000 1.012 167 L CA -1.972 52.834 54.840 -0.056 0.000 0.859 167 L CB 2.553 44.582 42.059 -0.050 0.000 1.224 167 L HN 0.297 nan 8.230 nan 0.000 0.429 168 P HA -0.011 nan 4.420 nan 0.000 0.265 168 P C 0.532 177.813 177.300 -0.032 0.000 1.193 168 P CA 0.073 63.128 63.100 -0.075 0.000 0.765 168 P CB 1.104 32.744 31.700 -0.099 0.000 0.823 169 A N 4.273 127.091 122.820 -0.004 0.000 2.076 169 A HA -0.220 4.137 4.320 0.062 0.000 0.220 169 A C 1.772 179.371 177.584 0.025 0.000 1.160 169 A CA 1.759 53.828 52.037 0.053 0.000 0.653 169 A CB -1.032 18.057 19.000 0.148 0.000 0.801 169 A HN 0.698 nan 8.150 nan 0.000 0.455 170 N N 0.369 119.066 118.700 -0.005 0.000 2.376 170 N HA -0.037 4.740 4.740 0.062 0.000 0.177 170 N C 1.500 177.001 175.510 -0.016 0.000 1.024 170 N CA 1.146 54.190 53.050 -0.010 0.000 0.893 170 N CB -0.555 37.916 38.487 -0.026 0.000 0.980 170 N HN 0.505 nan 8.380 nan 0.000 0.439 171 L N 1.368 122.576 121.223 -0.025 0.000 2.291 171 L HA 0.002 4.379 4.340 0.062 0.000 0.214 171 L C 2.381 179.240 176.870 -0.019 0.000 1.120 171 L CA 0.628 55.451 54.840 -0.029 0.000 0.799 171 L CB -0.451 41.584 42.059 -0.040 0.000 0.925 171 L HN 0.077 nan 8.230 nan 0.000 0.446 172 V N -4.013 115.897 119.914 -0.007 0.000 3.141 172 V HA -0.107 4.050 4.120 0.062 0.000 0.265 172 V C 1.425 177.527 176.094 0.014 0.000 1.126 172 V CA 1.463 63.765 62.300 0.004 0.000 1.141 172 V CB -0.435 31.398 31.823 0.016 0.000 0.743 172 V HN 0.318 nan 8.190 nan 0.000 0.492 173 D N 0.260 120.666 120.400 0.009 0.000 2.366 173 D HA 0.276 4.953 4.640 0.062 0.000 0.205 173 D C 0.984 177.287 176.300 0.004 0.000 1.022 173 D CA 0.103 54.110 54.000 0.012 0.000 0.868 173 D CB 0.256 41.063 40.800 0.012 0.000 0.953 173 D HN 0.433 nan 8.370 nan 0.000 0.514 174 L N 1.294 122.513 121.223 -0.006 0.000 2.482 174 L HA 0.100 4.477 4.340 0.062 0.000 0.273 174 L C 1.119 177.980 176.870 -0.015 0.000 1.228 174 L CA 0.241 55.073 54.840 -0.014 0.000 0.827 174 L CB 0.331 42.374 42.059 -0.026 0.000 1.099 174 L HN -0.013 nan 8.230 nan 0.000 0.494 175 T N -0.636 113.907 114.554 -0.018 0.000 2.932 175 T HA 0.737 5.124 4.350 0.062 0.000 0.289 175 T C -0.411 174.268 174.700 -0.034 0.000 1.039 175 T CA -0.733 61.359 62.100 -0.013 0.000 1.024 175 T CB 2.039 70.906 68.868 -0.001 0.000 1.090 175 T HN 0.533 nan 8.240 nan 0.000 0.496 176 V N -2.312 117.582 119.914 -0.034 0.000 3.078 176 V HA 0.796 4.953 4.120 0.062 0.000 0.311 176 V C -3.285 172.796 176.094 -0.022 0.000 1.138 176 V CA -3.271 58.990 62.300 -0.065 0.000 1.007 176 V CB 1.520 33.241 31.823 -0.170 0.000 1.045 176 V HN 0.732 nan 8.190 nan 0.000 0.432 177 P HA 0.257 nan 4.420 nan 0.000 0.266 177 P C 0.767 178.095 177.300 0.048 0.000 1.215 177 P CA 0.639 63.744 63.100 0.008 0.000 0.763 177 P CB 1.060 32.760 31.700 -0.000 0.000 0.806 178 A N 3.891 126.745 122.820 0.057 0.000 2.024 178 A HA -0.205 4.152 4.320 0.062 0.000 0.220 178 A C 2.120 179.752 177.584 0.080 0.000 1.164 178 A CA 2.162 54.247 52.037 0.081 0.000 0.643 178 A CB -1.493 17.541 19.000 0.056 0.000 0.806 178 A HN 0.576 nan 8.150 nan 0.000 0.451 179 S N -0.110 115.624 115.700 0.056 0.000 2.469 179 S HA -0.070 4.437 4.470 0.062 0.000 0.238 179 S C 1.708 176.346 174.600 0.062 0.000 0.998 179 S CA 1.203 59.430 58.200 0.046 0.000 0.957 179 S CB -0.731 62.487 63.200 0.030 0.000 0.764 179 S HN 0.498 nan 8.310 nan 0.000 0.514 180 L N 0.083 121.364 121.223 0.098 0.000 2.127 180 L HA -0.051 4.326 4.340 0.062 0.000 0.211 180 L C 1.983 178.948 176.870 0.159 0.000 1.089 180 L CA 0.713 55.639 54.840 0.144 0.000 0.757 180 L CB -0.484 41.702 42.059 0.211 0.000 0.899 180 L HN 0.347 nan 8.230 nan 0.000 0.434 181 L N -0.749 120.550 121.223 0.125 0.000 2.478 181 L HA -0.112 4.265 4.340 0.062 0.000 0.223 181 L C 1.789 178.664 176.870 0.008 0.000 1.140 181 L CA 1.328 56.183 54.840 0.025 0.000 0.842 181 L CB -1.037 41.010 42.059 -0.020 0.000 0.953 181 L HN 0.230 nan 8.230 nan 0.000 0.452 182 D N -1.052 119.363 120.400 0.026 0.000 2.317 182 D HA -0.036 4.641 4.640 0.062 0.000 0.211 182 D C 0.560 176.867 176.300 0.011 0.000 0.966 182 D CA 0.518 54.526 54.000 0.014 0.000 0.876 182 D CB 0.278 41.088 40.800 0.017 0.000 0.927 182 D HN 0.184 nan 8.370 nan 0.000 0.519 183 T N 2.725 117.291 114.554 0.020 0.000 2.749 183 T HA 0.333 4.720 4.350 0.062 0.000 0.287 183 T C -2.398 172.304 174.700 0.005 0.000 0.970 183 T CA -1.465 60.644 62.100 0.015 0.000 0.980 183 T CB 1.983 70.865 68.868 0.023 0.000 0.924 183 T HN -0.148 nan 8.240 nan 0.000 0.456 184 P HA 0.120 nan 4.420 nan 0.000 0.266 184 P C -0.103 177.182 177.300 -0.024 0.000 1.193 184 P CA -0.233 62.850 63.100 -0.028 0.000 0.770 184 P CB 0.358 32.040 31.700 -0.030 0.000 0.836 185 I N 1.895 122.439 120.570 -0.045 0.000 2.588 185 I HA -0.006 4.201 4.170 0.062 0.000 0.283 185 I C 1.084 177.174 176.117 -0.045 0.000 1.119 185 I CA 0.042 61.320 61.300 -0.036 0.000 1.419 185 I CB 0.127 38.095 38.000 -0.055 0.000 1.394 185 I HN 0.302 nan 8.210 nan 0.000 0.562 186 D N 7.285 127.674 120.400 -0.018 0.000 2.368 186 D HA 0.046 4.723 4.640 0.062 0.000 0.268 186 D C 0.324 176.612 176.300 -0.020 0.000 1.298 186 D CA 0.345 54.339 54.000 -0.010 0.000 0.938 186 D CB 0.666 41.475 40.800 0.015 0.000 1.101 186 D HN 0.402 nan 8.370 nan 0.000 0.509 187 L N 3.016 124.208 121.223 -0.051 0.000 2.791 187 L HA 0.086 4.463 4.340 0.062 0.000 0.239 187 L C 0.802 177.706 176.870 0.056 0.000 1.203 187 L CA -0.280 54.524 54.840 -0.061 0.000 1.002 187 L CB -0.092 41.786 42.059 -0.302 0.000 1.295 187 L HN 0.223 nan 8.230 nan 0.000 0.504 188 S N -0.635 115.109 115.700 0.074 0.000 2.638 188 S HA 0.654 5.161 4.470 0.062 0.000 0.298 188 S C -0.333 174.353 174.600 0.144 0.000 1.111 188 S CA -0.805 57.469 58.200 0.124 0.000 1.027 188 S CB 1.878 65.149 63.200 0.119 0.000 1.064 188 S HN 0.070 nan 8.310 nan 0.000 0.525 189 L N 1.937 123.276 121.223 0.194 0.000 2.395 189 L HA 0.346 4.723 4.340 0.062 0.000 0.269 189 L C 0.616 177.659 176.870 0.289 0.000 1.133 189 L CA -0.828 54.136 54.840 0.208 0.000 0.812 189 L CB 0.601 42.733 42.059 0.121 0.000 1.125 189 L HN 0.635 nan 8.230 nan 0.000 0.452 190 K N 3.361 123.891 120.400 0.216 0.000 2.436 190 K HA 0.201 4.558 4.320 0.062 0.000 0.275 190 K C -2.283 174.485 176.600 0.279 0.000 0.999 190 K CA -1.302 55.093 56.287 0.182 0.000 0.980 190 K CB 0.194 32.769 32.500 0.125 0.000 0.919 190 K HN 0.313 nan 8.250 nan 0.000 0.484 191 P HA 0.098 nan 4.420 nan 0.000 0.278 191 P C -0.491 176.883 177.300 0.124 0.000 1.266 191 P CA -0.619 62.505 63.100 0.040 0.000 0.807 191 P CB 0.505 32.081 31.700 -0.207 0.000 1.094 192 N N 0.354 119.138 118.700 0.139 0.000 2.453 192 N HA 0.017 4.794 4.740 0.062 0.000 0.253 192 N C -0.038 175.512 175.510 0.067 0.000 1.252 192 N CA 0.232 53.365 53.050 0.138 0.000 0.917 192 N CB -0.477 38.107 38.487 0.162 0.000 1.117 192 N HN 0.479 nan 8.380 nan 0.000 0.442 193 D N 1.159 121.605 120.400 0.077 0.000 2.472 193 D HA 0.032 4.709 4.640 0.062 0.000 0.248 193 D C -1.531 174.795 176.300 0.043 0.000 1.174 193 D CA -0.967 53.067 54.000 0.056 0.000 0.883 193 D CB 0.754 41.596 40.800 0.069 0.000 1.149 193 D HN 0.274 nan 8.370 nan 0.000 0.488 194 P HA -0.169 nan 4.420 nan 0.000 0.216 194 P C 0.934 178.247 177.300 0.022 0.000 1.150 194 P CA 0.972 64.080 63.100 0.013 0.000 0.837 194 P CB 0.245 31.947 31.700 0.003 0.000 0.786 195 E N -0.092 120.127 120.200 0.032 0.000 2.046 195 E HA -0.092 4.295 4.350 0.062 0.000 0.190 195 E C 1.974 178.604 176.600 0.050 0.000 0.982 195 E CA 1.472 57.894 56.400 0.037 0.000 0.800 195 E CB -1.174 28.551 29.700 0.042 0.000 0.756 195 E HN 0.029 nan 8.360 nan 0.000 0.449 196 A N 0.878 123.741 122.820 0.073 0.000 1.902 196 A HA -0.224 4.133 4.320 0.062 0.000 0.217 196 A C 2.246 179.846 177.584 0.026 0.000 1.181 196 A CA 1.839 53.939 52.037 0.106 0.000 0.623 196 A CB -0.785 18.308 19.000 0.156 0.000 0.818 196 A HN 0.459 nan 8.150 nan 0.000 0.443 197 E N -0.422 119.795 120.200 0.029 0.000 2.058 197 E HA -0.290 4.097 4.350 0.062 0.000 0.194 197 E C 1.982 178.565 176.600 -0.029 0.000 0.997 197 E CA 1.569 57.973 56.400 0.006 0.000 0.801 197 E CB -0.138 29.588 29.700 0.042 0.000 0.746 197 E HN 0.587 nan 8.360 nan 0.000 0.450 198 E N 0.996 121.188 120.200 -0.014 0.000 2.097 198 E HA -0.239 4.148 4.350 0.062 0.000 0.196 198 E C 1.746 178.317 176.600 -0.048 0.000 1.000 198 E CA 1.999 58.388 56.400 -0.019 0.000 0.804 198 E CB -0.092 29.607 29.700 -0.002 0.000 0.740 198 E HN 0.379 nan 8.360 nan 0.000 0.454 199 E N -0.475 119.688 120.200 -0.062 0.000 2.051 199 E HA -0.167 4.220 4.350 0.062 0.000 0.192 199 E C 2.220 178.663 176.600 -0.262 0.000 0.991 199 E CA 1.436 57.779 56.400 -0.095 0.000 0.799 199 E CB -0.125 29.572 29.700 -0.006 0.000 0.748 199 E HN 0.134 nan 8.360 nan 0.000 0.449 200 V N 1.829 121.465 119.914 -0.463 0.000 2.231 200 V HA -0.299 3.858 4.120 0.062 0.000 0.248 200 V C 2.287 178.248 176.094 -0.222 0.000 1.054 200 V CA 1.572 63.542 62.300 -0.550 0.000 1.015 200 V CB -0.438 31.111 31.823 -0.456 0.000 0.638 200 V HN 0.287 nan 8.190 nan 0.000 0.444 201 I N 0.107 120.617 120.570 -0.100 0.000 2.226 201 I HA -0.212 3.995 4.170 0.062 0.000 0.245 201 I C 2.528 178.632 176.117 -0.021 0.000 1.100 201 I CA 1.558 62.846 61.300 -0.019 0.000 1.374 201 I CB -1.495 36.509 38.000 0.006 0.000 1.057 201 I HN 0.508 nan 8.210 nan 0.000 0.413 202 E N 0.512 120.691 120.200 -0.035 0.000 2.077 202 E HA -0.215 4.172 4.350 0.062 0.000 0.193 202 E C 1.997 178.589 176.600 -0.014 0.000 0.989 202 E CA 0.957 57.348 56.400 -0.015 0.000 0.800 202 E CB -0.244 29.450 29.700 -0.010 0.000 0.746 202 E HN 0.497 nan 8.360 nan 0.000 0.452 203 N N 0.755 119.431 118.700 -0.041 0.000 2.036 203 N HA -0.159 4.618 4.740 0.062 0.000 0.195 203 N C 2.048 177.547 175.510 -0.018 0.000 1.037 203 N CA 1.392 54.424 53.050 -0.030 0.000 0.855 203 N CB -0.138 38.309 38.487 -0.066 0.000 1.033 203 N HN 0.013 nan 8.380 nan 0.000 0.423 204 V N 1.860 121.760 119.914 -0.024 0.000 2.261 204 V HA -0.205 3.952 4.120 0.062 0.000 0.246 204 V C 2.495 178.614 176.094 0.042 0.000 1.047 204 V CA 1.084 63.393 62.300 0.015 0.000 1.015 204 V CB -0.520 31.345 31.823 0.071 0.000 0.642 204 V HN 0.210 nan 8.190 nan 0.000 0.446 205 L N -0.080 121.168 121.223 0.041 0.000 1.997 205 L HA -0.248 4.129 4.340 0.062 0.000 0.216 205 L C 2.541 179.434 176.870 0.039 0.000 1.074 205 L CA 2.181 57.048 54.840 0.045 0.000 0.763 205 L CB -1.455 40.623 42.059 0.031 0.000 0.890 205 L HN 0.437 nan 8.230 nan 0.000 0.434 206 Q N -0.532 119.283 119.800 0.024 0.000 2.050 206 Q HA -0.162 4.215 4.340 0.062 0.000 0.202 206 Q C 2.298 178.307 176.000 0.016 0.000 0.980 206 Q CA 1.635 57.450 55.803 0.020 0.000 0.840 206 Q CB -0.398 28.349 28.738 0.015 0.000 0.898 206 Q HN 0.503 nan 8.270 nan 0.000 0.424 207 L N -0.388 120.840 121.223 0.008 0.000 2.012 207 L HA -0.204 4.173 4.340 0.062 0.000 0.210 207 L C 2.400 179.262 176.870 -0.014 0.000 1.073 207 L CA 1.223 56.058 54.840 -0.009 0.000 0.748 207 L CB -0.522 41.526 42.059 -0.019 0.000 0.891 207 L HN 0.286 nan 8.230 nan 0.000 0.431 208 I N -0.146 120.436 120.570 0.020 0.000 2.163 208 I HA -0.345 3.862 4.170 0.062 0.000 0.243 208 I C 2.531 178.678 176.117 0.050 0.000 1.085 208 I CA 1.537 62.868 61.300 0.052 0.000 1.347 208 I CB -0.291 37.810 38.000 0.169 0.000 1.044 208 I HN 0.219 nan 8.210 nan 0.000 0.408 209 K N 0.404 120.838 120.400 0.056 0.000 2.147 209 K HA -0.190 4.167 4.320 0.062 0.000 0.205 209 K C 1.780 178.402 176.600 0.037 0.000 1.049 209 K CA 1.343 57.664 56.287 0.057 0.000 0.936 209 K CB -0.073 32.454 32.500 0.046 0.000 0.722 209 K HN 0.414 nan 8.250 nan 0.000 0.446 210 E N 0.064 120.271 120.200 0.012 0.000 2.447 210 E HA 0.075 4.462 4.350 0.062 0.000 0.195 210 E C -0.094 176.494 176.600 -0.020 0.000 1.028 210 E CA -0.284 56.116 56.400 0.000 0.000 0.876 210 E CB 0.512 30.207 29.700 -0.007 0.000 0.885 210 E HN 0.193 nan 8.360 nan 0.000 0.500 211 A N 1.970 124.757 122.820 -0.055 0.000 2.409 211 A HA 0.064 4.420 4.320 0.062 0.000 0.262 211 A C 0.989 178.537 177.584 -0.059 0.000 1.113 211 A CA -0.307 51.663 52.037 -0.112 0.000 0.790 211 A CB 0.355 19.202 19.000 -0.255 0.000 1.046 211 A HN 0.003 nan 8.150 nan 0.000 0.496 212 K N 1.617 122.000 120.400 -0.029 0.000 2.323 212 K HA 0.029 4.386 4.320 0.062 0.000 0.197 212 K C 0.073 176.718 176.600 0.075 0.000 1.043 212 K CA 0.571 56.889 56.287 0.053 0.000 0.997 212 K CB 0.094 32.616 32.500 0.036 0.000 0.807 212 K HN 0.546 nan 8.250 nan 0.000 0.497 213 N N 2.015 120.683 118.700 -0.054 0.000 2.757 213 N HA 0.189 4.966 4.740 0.062 0.000 0.296 213 N C -2.855 172.509 175.510 -0.244 0.000 1.874 213 N CA -2.039 50.969 53.050 -0.070 0.000 0.885 213 N CB 0.888 39.350 38.487 -0.041 0.000 1.242 213 N HN -0.050 nan 8.380 nan 0.000 0.488 214 P HA 0.192 nan 4.420 nan 0.000 0.277 214 P C -0.441 176.556 177.300 -0.506 0.000 1.240 214 P CA -0.313 62.366 63.100 -0.701 0.000 0.798 214 P CB 1.654 32.463 31.700 -1.484 0.000 0.979 215 V N 0.124 119.871 119.914 -0.278 0.000 3.130 215 V HA 0.662 4.819 4.120 0.062 0.000 0.310 215 V C -0.795 175.320 176.094 0.035 0.000 1.158 215 V CA -1.181 61.095 62.300 -0.040 0.000 1.029 215 V CB 2.023 33.870 31.823 0.040 0.000 1.057 215 V HN 0.310 nan 8.190 nan 0.000 0.436 216 I N 2.475 123.137 120.570 0.153 0.000 2.433 216 I HA 0.588 4.795 4.170 0.062 0.000 0.292 216 I C -1.209 175.006 176.117 0.163 0.000 1.001 216 I CA -0.663 60.718 61.300 0.137 0.000 1.119 216 I CB 1.903 39.975 38.000 0.120 0.000 1.289 216 I HN 0.593 nan 8.210 nan 0.000 0.438 217 L N 6.984 128.280 121.223 0.121 0.000 2.377 217 L HA 0.713 5.090 4.340 0.062 0.000 0.270 217 L C -0.217 176.732 176.870 0.132 0.000 0.991 217 L CA -0.245 54.683 54.840 0.148 0.000 0.851 217 L CB 1.162 43.292 42.059 0.118 0.000 1.218 217 L HN 0.652 nan 8.230 nan 0.000 0.420 218 A N 3.311 126.206 122.820 0.127 0.000 2.328 218 A HA 0.631 4.988 4.320 0.062 0.000 0.284 218 A C -0.507 177.131 177.584 0.090 0.000 1.160 218 A CA -0.279 51.809 52.037 0.086 0.000 0.818 218 A CB 0.395 19.432 19.000 0.061 0.000 1.087 218 A HN 0.730 nan 8.150 nan 0.000 0.504 219 D N 0.813 121.248 120.400 0.059 0.000 2.714 219 D HA 0.629 5.306 4.640 0.062 0.000 0.278 219 D C 1.331 177.631 176.300 0.001 0.000 1.102 219 D CA 0.232 54.263 54.000 0.052 0.000 1.108 219 D CB 1.677 42.528 40.800 0.085 0.000 1.444 219 D HN 0.421 nan 8.370 nan 0.000 0.568 220 A N -0.147 122.660 122.820 -0.021 0.000 1.903 220 A HA -0.226 4.131 4.320 0.062 0.000 0.219 220 A C 2.269 179.800 177.584 -0.088 0.000 1.191 220 A CA 2.226 54.222 52.037 -0.070 0.000 0.638 220 A CB -1.157 17.782 19.000 -0.101 0.000 0.823 220 A HN 0.654 nan 8.150 nan 0.000 0.451 221 C N -1.702 117.564 119.300 -0.058 0.000 2.472 221 C HA -0.022 4.475 4.460 0.062 0.000 0.278 221 C C 2.798 177.797 174.990 0.016 0.000 1.447 221 C CA 0.044 59.062 59.018 0.001 0.000 1.773 221 C CB -2.229 25.591 27.740 0.133 0.000 1.793 221 C HN 0.803 nan 8.230 nan 0.000 0.544 222 C N 1.477 120.768 119.300 -0.015 0.000 2.425 222 C HA -0.093 4.404 4.460 0.062 0.000 0.277 222 C C 2.913 177.887 174.990 -0.026 0.000 1.280 222 C CA 2.116 61.123 59.018 -0.020 0.000 1.744 222 C CB -1.117 26.611 27.740 -0.020 0.000 1.989 222 C HN 0.673 nan 8.230 nan 0.000 0.491 223 S N 0.725 116.400 115.700 -0.042 0.000 2.388 223 S HA -0.000 4.507 4.470 0.062 0.000 0.223 223 S C 1.940 176.499 174.600 -0.067 0.000 1.034 223 S CA 0.547 58.728 58.200 -0.032 0.000 0.963 223 S CB -0.317 62.861 63.200 -0.037 0.000 0.827 223 S HN 0.596 nan 8.310 nan 0.000 0.481 224 R N 1.236 121.642 120.500 -0.157 0.000 2.148 224 R HA 0.037 4.414 4.340 0.062 0.000 0.227 224 R C 0.494 176.506 176.300 -0.479 0.000 1.103 224 R CA 1.156 57.056 56.100 -0.334 0.000 0.983 224 R CB -0.675 29.341 30.300 -0.474 0.000 0.874 224 R HN 0.590 nan 8.270 nan 0.000 0.451 225 H N -0.325 118.731 119.070 -0.024 0.000 2.512 225 H HA 0.110 4.703 4.556 0.062 0.000 0.276 225 H C -0.776 174.513 175.328 -0.064 0.000 1.126 225 H CA -0.421 55.605 56.048 -0.036 0.000 1.060 225 H CB 0.415 30.170 29.762 -0.011 0.000 1.646 225 H HN -0.015 nan 8.280 nan 0.000 0.571 226 D N 0.922 121.318 120.400 -0.005 0.000 2.760 226 D HA -0.180 4.497 4.640 0.062 0.000 0.244 226 D C 0.203 176.484 176.300 -0.031 0.000 1.123 226 D CA 0.778 54.765 54.000 -0.022 0.000 0.719 226 D CB -1.038 39.743 40.800 -0.031 0.000 1.045 226 D HN 0.534 nan 8.370 nan 0.000 0.426 227 A N 0.898 123.697 122.820 -0.034 0.000 2.624 227 A HA 0.252 4.609 4.320 0.062 0.000 0.287 227 A C 1.670 179.219 177.584 -0.057 0.000 1.087 227 A CA 0.022 52.023 52.037 -0.061 0.000 0.964 227 A CB 0.429 19.381 19.000 -0.080 0.000 1.231 227 A HN 0.229 nan 8.150 nan 0.000 0.551 228 K N 0.176 120.556 120.400 -0.033 0.000 2.155 228 K HA 0.032 4.389 4.320 0.062 0.000 0.203 228 K C 2.179 178.759 176.600 -0.033 0.000 1.052 228 K CA 1.206 57.477 56.287 -0.026 0.000 0.948 228 K CB -0.110 32.391 32.500 0.000 0.000 0.728 228 K HN 0.425 nan 8.250 nan 0.000 0.448 229 A N 1.518 124.321 122.820 -0.029 0.000 1.877 229 A HA -0.200 4.157 4.320 0.062 0.000 0.216 229 A C 1.894 179.449 177.584 -0.047 0.000 1.186 229 A CA 1.624 53.644 52.037 -0.028 0.000 0.620 229 A CB -0.377 18.613 19.000 -0.016 0.000 0.822 229 A HN 0.184 nan 8.150 nan 0.000 0.443 230 E N -0.473 119.690 120.200 -0.063 0.000 2.110 230 E HA -0.088 4.299 4.350 0.062 0.000 0.193 230 E C 2.100 178.631 176.600 -0.115 0.000 0.988 230 E CA 1.773 58.118 56.400 -0.091 0.000 0.804 230 E CB -0.455 29.175 29.700 -0.117 0.000 0.745 230 E HN 0.606 nan 8.360 nan 0.000 0.458 231 T N 0.573 115.062 114.554 -0.108 0.000 2.777 231 T HA -0.141 4.246 4.350 0.062 0.000 0.266 231 T C 1.773 176.413 174.700 -0.100 0.000 1.040 231 T CA 1.330 63.365 62.100 -0.109 0.000 1.141 231 T CB -0.134 68.685 68.868 -0.081 0.000 0.868 231 T HN 0.111 nan 8.240 nan 0.000 0.444 232 K N 1.378 121.729 120.400 -0.081 0.000 2.032 232 K HA -0.154 4.203 4.320 0.062 0.000 0.209 232 K C 2.178 178.724 176.600 -0.090 0.000 1.048 232 K CA 1.406 57.643 56.287 -0.083 0.000 0.927 232 K CB -0.051 32.421 32.500 -0.047 0.000 0.712 232 K HN 0.216 nan 8.250 nan 0.000 0.441 233 K N 0.435 120.789 120.400 -0.077 0.000 2.097 233 K HA -0.168 4.189 4.320 0.062 0.000 0.206 233 K C 2.131 178.665 176.600 -0.109 0.000 1.049 233 K CA 1.295 57.536 56.287 -0.076 0.000 0.933 233 K CB -0.222 32.239 32.500 -0.064 0.000 0.717 233 K HN 0.126 nan 8.250 nan 0.000 0.442 234 L N 1.556 122.700 121.223 -0.133 0.000 2.046 234 L HA -0.132 4.245 4.340 0.062 0.000 0.208 234 L C 1.898 178.644 176.870 -0.207 0.000 1.077 234 L CA 1.516 56.256 54.840 -0.168 0.000 0.747 234 L CB -0.185 41.778 42.059 -0.161 0.000 0.896 234 L HN 0.129 nan 8.230 nan 0.000 0.432 235 I N -0.419 120.040 120.570 -0.186 0.000 2.179 235 I HA -0.278 3.929 4.170 0.062 0.000 0.242 235 I C 2.240 178.247 176.117 -0.183 0.000 1.088 235 I CA 1.637 62.804 61.300 -0.221 0.000 1.357 235 I CB -0.594 37.228 38.000 -0.297 0.000 1.051 235 I HN 0.355 nan 8.210 nan 0.000 0.409 236 D N 1.372 121.700 120.400 -0.120 0.000 2.092 236 D HA -0.192 4.485 4.640 0.062 0.000 0.193 236 D C 2.172 178.440 176.300 -0.054 0.000 0.994 236 D CA 1.628 55.623 54.000 -0.009 0.000 0.828 236 D CB -0.094 40.713 40.800 0.012 0.000 0.963 236 D HN 0.245 nan 8.370 nan 0.000 0.450 237 L N -0.368 120.785 121.223 -0.116 0.000 2.240 237 L HA 0.006 4.383 4.340 0.062 0.000 0.211 237 L C 2.472 179.203 176.870 -0.231 0.000 1.106 237 L CA 1.395 56.154 54.840 -0.134 0.000 0.793 237 L CB -0.602 41.383 42.059 -0.124 0.000 0.927 237 L HN 0.270 nan 8.230 nan 0.000 0.446 238 T N -5.367 108.937 114.554 -0.417 0.000 3.031 238 T HA -0.038 4.349 4.350 0.062 0.000 0.254 238 T C 1.104 175.475 174.700 -0.548 0.000 1.060 238 T CA -0.063 61.525 62.100 -0.853 0.000 1.135 238 T CB 0.158 67.904 68.868 -1.871 0.000 0.896 238 T HN 0.156 nan 8.240 nan 0.000 0.472 239 Q N 0.238 119.904 119.800 -0.224 0.000 2.452 239 Q HA -0.130 4.247 4.340 0.062 0.000 0.248 239 Q C -0.750 175.399 176.000 0.248 0.000 0.874 239 Q CA 0.467 56.316 55.803 0.077 0.000 1.208 239 Q CB -2.466 26.396 28.738 0.207 0.000 1.569 239 Q HN 0.580 nan 8.270 nan 0.000 0.579 240 F N 0.803 120.731 119.950 -0.037 0.000 2.450 240 F HA 0.278 4.842 4.527 0.061 0.000 0.339 240 F C -1.257 174.525 175.800 -0.030 0.000 1.146 240 F CA -2.538 55.389 58.000 -0.121 0.000 1.267 240 F CB -0.739 38.124 39.000 -0.229 0.000 1.178 240 F HN -0.165 nan 8.300 nan 0.000 0.585 241 P HA 0.237 nan 4.420 nan 0.000 0.265 241 P C -1.173 176.086 177.300 -0.068 0.000 1.193 241 P CA -0.028 63.077 63.100 0.008 0.000 0.765 241 P CB 0.457 32.218 31.700 0.102 0.000 0.823 242 A N 3.642 126.243 122.820 -0.364 0.000 2.330 242 A HA 0.735 5.092 4.320 0.062 0.000 0.313 242 A C -1.071 176.079 177.584 -0.723 0.000 1.124 242 A CA -0.388 51.479 52.037 -0.283 0.000 0.774 242 A CB 0.266 19.193 19.000 -0.121 0.000 1.198 242 A HN 0.354 nan 8.150 nan 0.000 0.465 243 F N 1.025 120.894 119.950 -0.136 0.000 2.598 243 F HA 0.735 5.299 4.527 0.061 0.000 0.327 243 F C 0.221 176.035 175.800 0.024 0.000 1.057 243 F CA -0.900 56.989 58.000 -0.185 0.000 0.957 243 F CB 2.181 41.083 39.000 -0.164 0.000 1.278 243 F HN 0.417 nan 8.300 nan 0.000 0.484 244 V N 0.551 120.630 119.914 0.274 0.000 2.914 244 V HA 0.681 4.838 4.120 0.062 0.000 0.314 244 V C -0.536 175.665 176.094 0.178 0.000 1.084 244 V CA -0.464 61.975 62.300 0.231 0.000 0.963 244 V CB 2.438 34.409 31.823 0.247 0.000 1.025 244 V HN 0.936 nan 8.190 nan 0.000 0.432 245 T N 2.681 117.313 114.554 0.130 0.000 2.902 245 T HA 0.489 4.876 4.350 0.062 0.000 0.280 245 T C -2.045 172.655 174.700 0.001 0.000 0.992 245 T CA -1.639 60.516 62.100 0.090 0.000 1.015 245 T CB 1.389 70.325 68.868 0.113 0.000 1.044 245 T HN 0.468 nan 8.240 nan 0.000 0.520 246 P HA -0.107 nan 4.420 nan 0.000 0.216 246 P C 1.673 178.906 177.300 -0.111 0.000 1.153 246 P CA 1.218 64.239 63.100 -0.131 0.000 0.858 246 P CB -0.015 31.569 31.700 -0.195 0.000 0.789 247 M N -1.501 118.054 119.600 -0.076 0.000 2.394 247 M HA 0.052 4.568 4.480 0.062 0.000 0.264 247 M C 1.472 177.737 176.300 -0.059 0.000 1.073 247 M CA 1.632 56.892 55.300 -0.067 0.000 1.111 247 M CB -0.302 32.266 32.600 -0.053 0.000 1.401 247 M HN -0.117 nan 8.290 nan 0.000 0.448 248 G N 0.210 108.988 108.800 -0.037 0.000 3.284 248 G HA2 0.048 4.045 3.960 0.062 0.000 0.236 248 G HA3 0.048 4.045 3.960 0.062 0.000 0.236 248 G C 0.196 175.070 174.900 -0.044 0.000 1.158 248 G CA -0.417 44.662 45.100 -0.036 0.000 0.774 248 G HN 0.312 nan 8.290 nan 0.000 0.545 249 K N 0.456 120.818 120.400 -0.063 0.000 2.448 249 K HA 0.382 4.739 4.320 0.062 0.000 0.278 249 K C 1.453 178.039 176.600 -0.023 0.000 1.009 249 K CA 0.946 57.181 56.287 -0.087 0.000 0.995 249 K CB 0.198 32.583 32.500 -0.191 0.000 0.917 249 K HN 0.240 nan 8.250 nan 0.000 0.481 250 G N 1.725 110.551 108.800 0.043 0.000 2.268 250 G HA2 -0.350 3.647 3.960 0.062 0.000 0.240 250 G HA3 -0.350 3.647 3.960 0.062 0.000 0.240 250 G C 0.841 175.723 174.900 -0.030 0.000 1.010 250 G CA 0.642 45.798 45.100 0.092 0.000 0.618 250 G HN 0.759 nan 8.290 nan 0.000 0.516 251 S N 0.112 115.782 115.700 -0.050 0.000 2.461 251 S HA 0.434 4.941 4.470 0.062 0.000 0.228 251 S C 1.141 175.733 174.600 -0.014 0.000 1.005 251 S CA 0.928 59.107 58.200 -0.035 0.000 0.942 251 S CB -0.258 62.923 63.200 -0.033 0.000 0.776 251 S HN 1.648 nan 8.310 nan 0.000 0.514 252 I N -1.506 119.054 120.570 -0.016 0.000 2.689 252 I HA 0.592 4.799 4.170 0.062 0.000 0.299 252 I C -1.722 174.330 176.117 -0.109 0.000 1.059 252 I CA -1.100 60.183 61.300 -0.028 0.000 1.055 252 I CB 1.609 39.627 38.000 0.030 0.000 1.243 252 I HN -0.295 nan 8.210 nan 0.000 0.425 253 D N 4.590 124.936 120.400 -0.090 0.000 2.371 253 D HA 0.103 4.780 4.640 0.062 0.000 0.256 253 D C 0.566 176.708 176.300 -0.264 0.000 1.193 253 D CA 0.263 54.202 54.000 -0.100 0.000 0.881 253 D CB 1.505 42.310 40.800 0.009 0.000 1.143 253 D HN 0.622 nan 8.370 nan 0.000 0.473 254 E N 1.226 121.173 120.200 -0.421 0.000 2.435 254 E HA -0.050 4.337 4.350 0.062 0.000 0.195 254 E C 0.808 177.349 176.600 -0.098 0.000 1.029 254 E CA 0.356 56.251 56.400 -0.841 0.000 0.865 254 E CB 0.438 29.660 29.700 -0.796 0.000 0.833 254 E HN 0.097 nan 8.360 nan 0.000 0.510 255 K N 0.598 121.008 120.400 0.018 0.000 2.410 255 K HA 0.062 4.419 4.320 0.062 0.000 0.200 255 K C 0.278 176.935 176.600 0.095 0.000 1.023 255 K CA -0.003 56.326 56.287 0.070 0.000 1.149 255 K CB -0.196 32.297 32.500 -0.011 0.000 0.859 255 K HN 0.186 nan 8.250 nan 0.000 0.514 256 H N 2.380 121.477 119.070 0.045 0.000 2.848 256 H HA 0.033 4.626 4.556 0.062 0.000 0.341 256 H C -1.649 173.741 175.328 0.102 0.000 1.060 256 H CA -1.193 54.893 56.048 0.063 0.000 1.444 256 H CB 1.486 31.286 29.762 0.065 0.000 1.446 256 H HN -0.169 nan 8.280 nan 0.000 0.583 257 P HA -0.101 nan 4.420 nan 0.000 0.221 257 P C 0.888 178.266 177.300 0.129 0.000 1.145 257 P CA 1.044 64.138 63.100 -0.010 0.000 0.795 257 P CB 0.361 31.991 31.700 -0.116 0.000 0.775 258 R N -2.062 118.650 120.500 0.352 0.000 2.362 258 R HA 0.199 4.576 4.340 0.062 0.000 0.227 258 R C 0.334 176.684 176.300 0.084 0.000 0.905 258 R CA -0.566 55.678 56.100 0.240 0.000 1.067 258 R CB -0.947 29.529 30.300 0.293 0.000 1.078 258 R HN 0.242 nan 8.270 nan 0.000 0.516 259 F N 1.325 121.288 119.950 0.022 0.000 2.557 259 F HA 0.182 4.745 4.527 0.061 0.000 0.384 259 F C 1.363 176.996 175.800 -0.279 0.000 1.057 259 F CA 0.018 57.926 58.000 -0.152 0.000 1.169 259 F CB 0.880 39.850 39.000 -0.049 0.000 1.070 259 F HN 0.064 nan 8.300 nan 0.000 0.554 260 G N 3.214 111.180 108.800 -1.389 0.000 2.796 260 G HA2 0.450 4.447 3.960 0.062 0.000 0.210 260 G HA3 0.450 4.447 3.960 0.062 0.000 0.210 260 G C 0.538 174.953 174.900 -0.808 0.000 1.146 260 G CA 0.383 44.786 45.100 -1.162 0.000 0.779 260 G HN 1.334 nan 8.290 nan 0.000 0.535 261 G N -1.362 106.635 108.800 -1.339 0.000 2.316 261 G HA2 0.157 4.154 3.960 0.062 0.000 0.349 261 G HA3 0.157 4.154 3.960 0.062 0.000 0.349 261 G C -1.276 173.532 174.900 -0.154 0.000 1.274 261 G CA -0.337 44.432 45.100 -0.550 0.000 1.018 261 G HN 0.619 nan 8.290 nan 0.000 0.486 262 V N 1.043 120.980 119.914 0.038 0.000 2.364 262 V HA 0.489 4.646 4.120 0.062 0.000 0.272 262 V C -0.207 175.946 176.094 0.099 0.000 1.036 262 V CA -0.457 61.892 62.300 0.082 0.000 0.880 262 V CB 1.004 32.823 31.823 -0.007 0.000 0.991 262 V HN 0.775 nan 8.190 nan 0.000 0.460 263 Y N 5.255 125.547 120.300 -0.012 0.000 2.327 263 Y HA 0.519 5.106 4.550 0.062 0.000 0.336 263 Y C 0.301 176.154 175.900 -0.077 0.000 1.035 263 Y CA -0.588 57.441 58.100 -0.119 0.000 1.165 263 Y CB 1.462 39.774 38.460 -0.247 0.000 1.181 263 Y HN 0.360 nan 8.280 nan 0.000 0.494 264 V N 6.837 126.347 119.914 -0.673 0.000 2.724 264 V HA 0.300 4.457 4.120 0.062 0.000 0.341 264 V C 1.005 176.771 176.094 -0.547 0.000 1.254 264 V CA -0.073 61.956 62.300 -0.452 0.000 1.261 264 V CB -0.224 31.468 31.823 -0.218 0.000 1.445 264 V HN 1.234 nan 8.190 nan 0.000 0.652 265 G N 2.007 110.135 108.800 -1.120 0.000 2.690 265 G HA2 -0.460 3.537 3.960 0.062 0.000 0.334 265 G HA3 -0.460 3.537 3.960 0.062 0.000 0.334 265 G C 1.143 175.819 174.900 -0.372 0.000 1.250 265 G CA 1.372 46.062 45.100 -0.683 0.000 0.994 265 G HN 0.568 nan 8.290 nan 0.000 0.549 266 T N 0.920 115.372 114.554 -0.169 0.000 3.148 266 T HA 0.396 4.783 4.350 0.062 0.000 0.253 266 T C 1.988 176.631 174.700 -0.096 0.000 1.134 266 T CA 1.169 63.212 62.100 -0.095 0.000 1.051 266 T CB -0.278 68.562 68.868 -0.046 0.000 0.959 266 T HN 0.339 nan 8.240 nan 0.000 0.525 267 L N 0.682 121.826 121.223 -0.132 0.000 2.693 267 L HA 0.305 4.681 4.340 0.062 0.000 0.235 267 L C 0.759 177.565 176.870 -0.106 0.000 1.127 267 L CA -0.179 54.603 54.840 -0.096 0.000 0.914 267 L CB 0.241 42.255 42.059 -0.074 0.000 1.193 267 L HN 0.107 nan 8.230 nan 0.000 0.502 268 S N 0.744 116.355 115.700 -0.148 0.000 2.573 268 S HA 0.062 4.569 4.470 0.062 0.000 0.277 268 S C 0.682 175.252 174.600 -0.050 0.000 1.346 268 S CA -0.337 57.799 58.200 -0.107 0.000 1.034 268 S CB 1.068 64.205 63.200 -0.104 0.000 0.879 268 S HN 0.412 nan 8.310 nan 0.000 0.528 269 S N 2.412 118.095 115.700 -0.028 0.000 2.566 269 S HA 0.086 4.593 4.470 0.062 0.000 0.280 269 S C -1.881 172.717 174.600 -0.004 0.000 1.343 269 S CA -0.807 57.386 58.200 -0.012 0.000 1.036 269 S CB 0.102 63.300 63.200 -0.004 0.000 0.866 269 S HN 0.412 nan 8.310 nan 0.000 0.526 270 P HA 0.007 nan 4.420 nan 0.000 0.217 270 P C 1.587 178.891 177.300 0.006 0.000 1.150 270 P CA 1.781 64.881 63.100 0.000 0.000 0.832 270 P CB -0.299 31.401 31.700 0.000 0.000 0.787 271 A N -0.366 122.462 122.820 0.013 0.000 1.877 271 A HA -0.155 4.202 4.320 0.062 0.000 0.216 271 A C 2.359 179.962 177.584 0.031 0.000 1.186 271 A CA 1.922 53.973 52.037 0.022 0.000 0.620 271 A CB -1.735 17.283 19.000 0.030 0.000 0.822 271 A HN 0.040 nan 8.150 nan 0.000 0.443 272 V N 0.290 120.231 119.914 0.044 0.000 2.343 272 V HA -0.267 3.890 4.120 0.062 0.000 0.247 272 V C 2.534 178.606 176.094 -0.037 0.000 1.051 272 V CA 2.360 64.691 62.300 0.051 0.000 1.036 272 V CB -0.665 31.220 31.823 0.102 0.000 0.654 272 V HN 0.679 nan 8.190 nan 0.000 0.451 273 K N 0.034 120.448 120.400 0.024 0.000 2.057 273 K HA -0.264 4.093 4.320 0.062 0.000 0.207 273 K C 2.206 178.784 176.600 -0.036 0.000 1.049 273 K CA 1.924 58.250 56.287 0.064 0.000 0.931 273 K CB -0.054 32.472 32.500 0.043 0.000 0.714 273 K HN 0.413 nan 8.250 nan 0.000 0.440 274 E N 0.635 120.812 120.200 -0.039 0.000 2.047 274 E HA -0.090 4.297 4.350 0.062 0.000 0.191 274 E C 1.646 178.191 176.600 -0.091 0.000 0.987 274 E CA 1.533 57.904 56.400 -0.048 0.000 0.799 274 E CB -0.302 29.387 29.700 -0.019 0.000 0.752 274 E HN 0.360 nan 8.360 nan 0.000 0.449 275 A N 0.171 122.932 122.820 -0.097 0.000 1.892 275 A HA -0.185 4.172 4.320 0.062 0.000 0.218 275 A C 2.533 179.940 177.584 -0.296 0.000 1.188 275 A CA 2.034 54.014 52.037 -0.095 0.000 0.631 275 A CB -0.913 18.142 19.000 0.091 0.000 0.822 275 A HN 0.205 nan 8.150 nan 0.000 0.447 276 V N -0.115 119.430 119.914 -0.615 0.000 2.323 276 V HA -0.198 3.959 4.120 0.062 0.000 0.244 276 V C 2.280 178.114 176.094 -0.433 0.000 1.041 276 V CA 2.120 63.945 62.300 -0.791 0.000 1.025 276 V CB -0.799 30.197 31.823 -1.377 0.000 0.656 276 V HN 0.641 nan 8.190 nan 0.000 0.451 277 E N 0.647 120.680 120.200 -0.279 0.000 2.358 277 E HA -0.092 4.295 4.350 0.062 0.000 0.195 277 E C 2.090 178.649 176.600 -0.069 0.000 1.010 277 E CA 1.127 57.467 56.400 -0.101 0.000 0.856 277 E CB -0.084 29.597 29.700 -0.032 0.000 0.795 277 E HN 0.720 nan 8.360 nan 0.000 0.504 278 S N 0.411 116.053 115.700 -0.096 0.000 2.593 278 S HA 0.241 4.748 4.470 0.062 0.000 0.217 278 S C 0.988 175.532 174.600 -0.093 0.000 0.966 278 S CA -0.179 57.979 58.200 -0.071 0.000 0.914 278 S CB 0.146 63.315 63.200 -0.053 0.000 0.776 278 S HN 0.186 nan 8.310 nan 0.000 0.523 279 A N 2.699 125.432 122.820 -0.144 0.000 2.507 279 A HA 0.318 4.675 4.320 0.062 0.000 0.235 279 A C 0.978 178.469 177.584 -0.156 0.000 1.070 279 A CA 0.292 52.227 52.037 -0.170 0.000 0.768 279 A CB 0.124 18.977 19.000 -0.246 0.000 1.011 279 A HN 0.559 nan 8.150 nan 0.000 0.502 280 D N -0.206 120.101 120.400 -0.155 0.000 2.395 280 D HA 0.296 4.973 4.640 0.062 0.000 0.213 280 D C -0.311 175.891 176.300 -0.164 0.000 1.110 280 D CA 0.006 53.926 54.000 -0.132 0.000 0.835 280 D CB 0.126 40.870 40.800 -0.093 0.000 0.965 280 D HN 0.259 nan 8.370 nan 0.000 0.505 281 L N 0.388 121.479 121.223 -0.220 0.000 2.565 281 L HA 0.433 4.810 4.340 0.062 0.000 0.261 281 L C -1.917 174.789 176.870 -0.273 0.000 0.932 281 L CA -0.815 53.887 54.840 -0.229 0.000 0.878 281 L CB 2.372 44.291 42.059 -0.232 0.000 1.333 281 L HN -0.186 nan 8.230 nan 0.000 0.409 282 V N 6.105 125.844 119.914 -0.291 0.000 2.378 282 V HA 0.439 4.596 4.120 0.062 0.000 0.288 282 V C -0.110 175.891 176.094 -0.156 0.000 1.016 282 V CA -0.446 61.667 62.300 -0.312 0.000 0.840 282 V CB 1.517 32.969 31.823 -0.617 0.000 0.994 282 V HN 0.592 nan 8.190 nan 0.000 0.431 283 L N 4.599 125.796 121.223 -0.044 0.000 2.302 283 L HA 0.402 4.779 4.340 0.062 0.000 0.285 283 L C 0.588 177.524 176.870 0.110 0.000 1.090 283 L CA 0.189 55.083 54.840 0.089 0.000 0.866 283 L CB 1.172 43.348 42.059 0.195 0.000 1.244 283 L HN 0.690 nan 8.230 nan 0.000 0.435 284 S N 3.528 119.283 115.700 0.092 0.000 2.438 284 S HA 0.521 5.028 4.470 0.062 0.000 0.293 284 S C -0.391 174.296 174.600 0.145 0.000 1.141 284 S CA -0.594 57.667 58.200 0.102 0.000 1.080 284 S CB 1.121 64.379 63.200 0.096 0.000 0.978 284 S HN 0.265 nan 8.310 nan 0.000 0.479 285 V N 4.850 124.831 119.914 0.112 0.000 2.293 285 V HA 0.684 4.841 4.120 0.062 0.000 0.275 285 V C 1.074 177.156 176.094 -0.021 0.000 1.021 285 V CA 0.020 62.364 62.300 0.072 0.000 0.815 285 V CB 0.138 31.977 31.823 0.027 0.000 1.025 285 V HN 1.345 nan 8.190 nan 0.000 0.448 286 G N 3.951 112.667 108.800 -0.140 0.000 2.165 286 G HA2 -0.011 3.986 3.960 0.062 0.000 0.226 286 G HA3 -0.011 3.986 3.960 0.062 0.000 0.226 286 G C 0.341 175.183 174.900 -0.096 0.000 1.035 286 G CA -0.068 44.950 45.100 -0.137 0.000 0.744 286 G HN 1.498 nan 8.290 nan 0.000 0.501 287 A N -0.368 122.360 122.820 -0.154 0.000 2.567 287 A HA 0.532 4.889 4.320 0.062 0.000 0.240 287 A C 0.456 178.133 177.584 0.155 0.000 1.053 287 A CA 0.989 53.068 52.037 0.069 0.000 0.755 287 A CB 0.476 19.574 19.000 0.163 0.000 0.978 287 A HN 1.550 nan 8.150 nan 0.000 0.507 288 L N 3.720 125.007 121.223 0.106 0.000 2.492 288 L HA 0.363 4.740 4.340 0.062 0.000 0.258 288 L C -0.838 176.064 176.870 0.055 0.000 1.028 288 L CA -0.397 54.494 54.840 0.085 0.000 0.900 288 L CB 0.808 42.877 42.059 0.017 0.000 1.191 288 L HN 0.708 nan 8.230 nan 0.000 0.459 289 L N 3.719 124.978 121.223 0.060 0.000 2.648 289 L HA 0.242 4.619 4.340 0.062 0.000 0.238 289 L C 0.880 177.819 176.870 0.115 0.000 1.316 289 L CA -0.133 54.711 54.840 0.007 0.000 1.241 289 L CB -0.076 41.950 42.059 -0.056 0.000 1.499 289 L HN 0.623 nan 8.230 nan 0.000 0.411 290 S N -1.920 113.809 115.700 0.049 0.000 2.632 290 S HA 0.084 4.591 4.470 0.062 0.000 0.267 290 S C 1.205 175.667 174.600 -0.230 0.000 1.276 290 S CA -0.409 57.811 58.200 0.033 0.000 0.998 290 S CB 1.273 64.447 63.200 -0.043 0.000 0.953 290 S HN 0.555 nan 8.310 nan 0.000 0.547 291 D N 1.583 121.692 120.400 -0.485 0.000 2.106 291 D HA -0.233 4.444 4.640 0.062 0.000 0.191 291 D C 1.343 177.452 176.300 -0.318 0.000 0.997 291 D CA 1.600 55.079 54.000 -0.869 0.000 0.834 291 D CB -0.649 39.725 40.800 -0.710 0.000 0.956 291 D HN 0.527 nan 8.370 nan 0.000 0.448 292 F N 0.419 120.229 119.950 -0.234 0.000 2.558 292 F HA 0.122 4.685 4.527 0.060 0.000 0.298 292 F C 2.123 177.791 175.800 -0.220 0.000 1.119 292 F CA 0.056 57.956 58.000 -0.168 0.000 1.451 292 F CB -1.296 37.621 39.000 -0.137 0.000 1.091 292 F HN 0.006 nan 8.300 nan 0.000 0.563 293 N N 0.031 118.711 118.700 -0.033 0.000 2.409 293 N HA -0.110 4.667 4.740 0.062 0.000 0.179 293 N C 1.305 176.785 175.510 -0.050 0.000 1.032 293 N CA 1.529 54.544 53.050 -0.058 0.000 0.898 293 N CB -0.020 38.441 38.487 -0.043 0.000 0.971 293 N HN 0.228 nan 8.380 nan 0.000 0.441 294 T N -4.521 109.968 114.554 -0.108 0.000 3.231 294 T HA 0.326 4.713 4.350 0.062 0.000 0.292 294 T C 0.804 175.439 174.700 -0.109 0.000 1.001 294 T CA 0.011 62.053 62.100 -0.097 0.000 0.920 294 T CB -0.180 68.514 68.868 -0.290 0.000 1.140 294 T HN 0.134 nan 8.240 nan 0.000 0.525 295 G N 1.441 110.179 108.800 -0.104 0.000 2.395 295 G HA2 -0.208 3.789 3.960 0.062 0.000 0.300 295 G HA3 -0.208 3.789 3.960 0.062 0.000 0.300 295 G C 0.384 175.208 174.900 -0.128 0.000 0.998 295 G CA 0.251 45.302 45.100 -0.082 0.000 1.046 295 G HN 1.307 nan 8.290 nan 0.000 0.513 296 S N -1.582 113.950 115.700 -0.280 0.000 3.791 296 S HA -0.188 4.319 4.470 0.062 0.000 0.393 296 S C 0.959 175.366 174.600 -0.323 0.000 0.936 296 S CA 0.983 58.897 58.200 -0.476 0.000 1.234 296 S CB -1.678 61.431 63.200 -0.151 0.000 0.891 296 S HN 2.028 nan 8.310 nan 0.000 0.519 297 F N -1.408 118.501 119.950 -0.068 0.000 3.039 297 F HA -0.215 4.349 4.527 0.061 0.000 0.287 297 F C 1.223 176.982 175.800 -0.068 0.000 0.956 297 F CA 0.649 58.578 58.000 -0.118 0.000 0.971 297 F CB -2.364 36.578 39.000 -0.096 0.000 0.943 297 F HN 0.341 nan 8.300 nan 0.000 0.766 298 S N -1.898 113.836 115.700 0.058 0.000 2.575 298 S HA 0.120 4.627 4.470 0.062 0.000 0.215 298 S C 0.504 175.179 174.600 0.124 0.000 0.966 298 S CA -0.270 57.970 58.200 0.066 0.000 0.911 298 S CB -0.058 63.143 63.200 0.002 0.000 0.780 298 S HN 0.288 nan 8.310 nan 0.000 0.514 299 Y N 1.897 122.129 120.300 -0.113 0.000 2.717 299 Y HA 0.147 4.734 4.550 0.062 0.000 0.330 299 Y C 1.083 176.884 175.900 -0.165 0.000 1.217 299 Y CA -0.719 57.272 58.100 -0.181 0.000 1.506 299 Y CB 0.259 38.517 38.460 -0.336 0.000 1.268 299 Y HN -0.062 nan 8.280 nan 0.000 0.561 300 S N 4.328 120.011 115.700 -0.027 0.000 2.204 300 S HA 0.284 4.791 4.470 0.062 0.000 0.178 300 S C -1.246 173.368 174.600 0.023 0.000 1.493 300 S CA -0.526 57.675 58.200 0.000 0.000 1.266 300 S CB -0.749 62.466 63.200 0.026 0.000 1.232 300 S HN 0.367 nan 8.310 nan 0.000 0.406 301 Y N 2.130 122.456 120.300 0.044 0.000 2.632 301 Y HA 0.158 4.745 4.550 0.062 0.000 0.329 301 Y C 1.519 177.405 175.900 -0.025 0.000 1.174 301 Y CA -0.511 57.567 58.100 -0.035 0.000 1.469 301 Y CB 0.525 38.971 38.460 -0.024 0.000 1.242 301 Y HN 0.253 nan 8.280 nan 0.000 0.540 302 K N 1.035 121.504 120.400 0.116 0.000 2.487 302 K HA 0.025 4.381 4.320 0.062 0.000 0.192 302 K C 0.724 177.342 176.600 0.031 0.000 1.027 302 K CA 0.194 56.514 56.287 0.054 0.000 1.054 302 K CB 0.063 32.575 32.500 0.019 0.000 0.824 302 K HN 0.553 nan 8.250 nan 0.000 0.510 303 T N -0.161 114.405 114.554 0.019 0.000 2.945 303 T HA 0.262 4.649 4.350 0.062 0.000 0.286 303 T C 0.837 175.541 174.700 0.005 0.000 1.025 303 T CA -0.563 61.526 62.100 -0.019 0.000 1.039 303 T CB 1.327 70.144 68.868 -0.085 0.000 1.068 303 T HN -0.057 nan 8.240 nan 0.000 0.497 304 K N 1.630 122.028 120.400 -0.004 0.000 2.365 304 K HA 0.126 4.483 4.320 0.062 0.000 0.197 304 K C 0.260 176.846 176.600 -0.023 0.000 1.042 304 K CA 0.164 56.454 56.287 0.005 0.000 0.987 304 K CB 0.175 32.679 32.500 0.006 0.000 0.779 304 K HN 0.380 nan 8.250 nan 0.000 0.484 305 N N 2.181 120.845 118.700 -0.060 0.000 2.971 305 N HA 0.036 4.813 4.740 0.062 0.000 0.294 305 N C -0.810 174.625 175.510 -0.126 0.000 1.210 305 N CA 0.522 53.524 53.050 -0.080 0.000 1.157 305 N CB 0.152 38.586 38.487 -0.088 0.000 1.450 305 N HN 0.056 nan 8.380 nan 0.000 0.527 306 I N 1.143 121.655 120.570 -0.097 0.000 2.339 306 I HA 0.306 4.513 4.170 0.062 0.000 0.290 306 I C 0.230 176.302 176.117 -0.074 0.000 0.994 306 I CA -0.935 60.293 61.300 -0.119 0.000 1.191 306 I CB 1.252 39.224 38.000 -0.048 0.000 1.343 306 I HN -0.180 nan 8.210 nan 0.000 0.458 307 V N 6.476 126.322 119.914 -0.113 0.000 2.357 307 V HA 0.316 4.472 4.120 0.062 0.000 0.284 307 V C 0.186 176.167 176.094 -0.188 0.000 1.018 307 V CA -0.650 61.545 62.300 -0.175 0.000 0.841 307 V CB 1.632 33.307 31.823 -0.246 0.000 0.991 307 V HN 0.643 nan 8.190 nan 0.000 0.437 308 E N 4.667 124.773 120.200 -0.157 0.000 2.092 308 E HA 0.405 4.792 4.350 0.062 0.000 0.271 308 E C -1.134 175.313 176.600 -0.256 0.000 0.919 308 E CA -0.362 55.975 56.400 -0.104 0.000 0.760 308 E CB 1.364 31.164 29.700 0.166 0.000 1.106 308 E HN 0.514 nan 8.360 nan 0.000 0.408 309 F N 2.767 122.641 119.950 -0.126 0.000 2.412 309 F HA 0.226 4.789 4.527 0.061 0.000 0.348 309 F C 1.052 176.588 175.800 -0.441 0.000 1.102 309 F CA 0.200 58.097 58.000 -0.172 0.000 1.196 309 F CB 0.675 39.597 39.000 -0.129 0.000 1.144 309 F HN 0.362 nan 8.300 nan 0.000 0.541 310 H N 0.273 119.273 119.070 -0.117 0.000 3.016 310 H HA 0.156 4.748 4.556 0.061 0.000 0.362 310 H C 0.470 175.670 175.328 -0.213 0.000 1.233 310 H CA -0.614 55.267 56.048 -0.277 0.000 1.124 310 H CB 1.998 31.277 29.762 -0.804 0.000 1.850 310 H HN 0.465 nan 8.280 nan 0.000 0.549 311 S N 0.369 116.030 115.700 -0.065 0.000 2.380 311 S HA -0.207 4.300 4.470 0.062 0.000 0.229 311 S C 1.122 175.670 174.600 -0.088 0.000 1.043 311 S CA 2.255 60.371 58.200 -0.139 0.000 1.038 311 S CB -0.060 62.913 63.200 -0.378 0.000 0.872 311 S HN 0.618 nan 8.310 nan 0.000 0.456 312 D N -1.129 119.243 120.400 -0.047 0.000 2.469 312 D HA 0.239 4.916 4.640 0.062 0.000 0.213 312 D C -0.300 176.137 176.300 0.228 0.000 1.135 312 D CA -0.328 53.721 54.000 0.082 0.000 0.834 312 D CB 0.591 41.463 40.800 0.120 0.000 1.009 312 D HN 0.550 nan 8.370 nan 0.000 0.507 313 Y N -3.521 116.847 120.300 0.115 0.000 2.725 313 Y HA 0.648 5.234 4.550 0.061 0.000 0.333 313 Y C -1.067 174.942 175.900 0.182 0.000 1.242 313 Y CA -1.222 56.954 58.100 0.126 0.000 1.059 313 Y CB 0.714 39.215 38.460 0.067 0.000 1.306 313 Y HN -0.325 nan 8.280 nan 0.000 0.454 314 T N 1.177 115.943 114.554 0.354 0.000 2.916 314 T HA 0.549 4.936 4.350 0.062 0.000 0.292 314 T C -1.569 173.371 174.700 0.399 0.000 1.055 314 T CA -1.016 61.211 62.100 0.211 0.000 1.009 314 T CB 1.988 70.880 68.868 0.039 0.000 1.118 314 T HN 0.664 nan 8.240 nan 0.000 0.497 315 K N 1.618 122.166 120.400 0.248 0.000 2.397 315 K HA 0.713 5.070 4.320 0.062 0.000 0.253 315 K C -1.592 175.090 176.600 0.137 0.000 0.932 315 K CA -0.681 55.760 56.287 0.256 0.000 0.795 315 K CB 1.109 33.775 32.500 0.276 0.000 1.159 315 K HN 0.516 nan 8.250 nan 0.000 0.424 316 I N 4.832 125.524 120.570 0.204 0.000 2.468 316 I HA 0.360 4.567 4.170 0.062 0.000 0.285 316 I C 0.307 176.480 176.117 0.094 0.000 1.039 316 I CA -0.627 60.745 61.300 0.119 0.000 1.074 316 I CB 1.728 39.830 38.000 0.170 0.000 1.228 316 I HN 0.870 nan 8.210 nan 0.000 0.436 317 R N 2.560 123.087 120.500 0.044 0.000 3.923 317 R HA -0.253 4.124 4.340 0.062 0.000 0.400 317 R C 1.043 177.364 176.300 0.036 0.000 0.241 317 R CA 1.834 57.954 56.100 0.034 0.000 1.284 317 R CB -1.231 29.086 30.300 0.029 0.000 1.006 317 R HN 0.617 nan 8.270 nan 0.000 0.559 318 S N 0.220 115.930 115.700 0.017 0.000 2.593 318 S HA 0.331 4.838 4.470 0.062 0.000 0.217 318 S C 0.014 174.592 174.600 -0.038 0.000 0.966 318 S CA 0.234 58.431 58.200 -0.004 0.000 0.914 318 S CB 0.613 63.805 63.200 -0.013 0.000 0.776 318 S HN 0.541 nan 8.310 nan 0.000 0.523 319 A N 1.352 124.146 122.820 -0.044 0.000 2.301 319 A HA 0.639 4.996 4.320 0.062 0.000 0.312 319 A C 0.095 177.577 177.584 -0.170 0.000 1.182 319 A CA -0.293 51.643 52.037 -0.168 0.000 0.826 319 A CB 0.579 19.446 19.000 -0.222 0.000 1.134 319 A HN 0.168 nan 8.150 nan 0.000 0.501 320 T N 1.905 116.292 114.554 -0.277 0.000 2.823 320 T HA 0.534 4.920 4.350 0.062 0.000 0.279 320 T C -0.991 173.517 174.700 -0.320 0.000 0.998 320 T CA 0.167 62.173 62.100 -0.155 0.000 0.994 320 T CB 0.272 69.053 68.868 -0.146 0.000 0.960 320 T HN 0.340 nan 8.240 nan 0.000 0.448 321 F N 4.325 124.322 119.950 0.079 0.000 2.300 321 F HA 0.339 4.902 4.527 0.061 0.000 0.364 321 F C -2.099 173.770 175.800 0.115 0.000 1.090 321 F CA -2.397 55.650 58.000 0.078 0.000 1.200 321 F CB 0.796 39.841 39.000 0.075 0.000 1.493 321 F HN 0.279 nan 8.300 nan 0.000 0.518 322 P HA 0.137 nan 4.420 nan 0.000 0.266 322 P C 0.940 178.348 177.300 0.180 0.000 1.195 322 P CA 0.898 64.079 63.100 0.135 0.000 0.768 322 P CB 0.913 32.637 31.700 0.039 0.000 0.838 323 G N 1.791 110.706 108.800 0.192 0.000 2.267 323 G HA2 -0.279 3.718 3.960 0.062 0.000 0.257 323 G HA3 -0.279 3.718 3.960 0.062 0.000 0.257 323 G C 0.301 175.308 174.900 0.178 0.000 0.998 323 G CA 0.152 45.349 45.100 0.162 0.000 0.620 323 G HN 0.724 nan 8.290 nan 0.000 0.529 324 V N 2.459 122.500 119.914 0.211 0.000 2.382 324 V HA 0.474 4.631 4.120 0.062 0.000 0.250 324 V C 0.617 176.814 176.094 0.172 0.000 1.069 324 V CA 0.153 62.566 62.300 0.189 0.000 1.130 324 V CB -0.203 31.714 31.823 0.156 0.000 1.165 324 V HN 0.466 nan 8.190 nan 0.000 0.483 325 Q N 5.965 125.859 119.800 0.157 0.000 2.314 325 Q HA 0.241 4.618 4.340 0.062 0.000 0.258 325 Q C 1.226 177.273 176.000 0.078 0.000 0.954 325 Q CA 0.315 56.170 55.803 0.086 0.000 0.890 325 Q CB 1.649 30.407 28.738 0.034 0.000 1.210 325 Q HN 0.958 nan 8.270 nan 0.000 0.410 326 M N 1.939 121.563 119.600 0.041 0.000 2.117 326 M HA -0.166 4.351 4.480 0.062 0.000 0.262 326 M C 1.636 177.888 176.300 -0.080 0.000 1.065 326 M CA 1.595 56.926 55.300 0.053 0.000 1.114 326 M CB -0.123 32.513 32.600 0.060 0.000 1.361 326 M HN 0.493 nan 8.290 nan 0.000 0.408 327 K N 0.306 120.608 120.400 -0.163 0.000 2.001 327 K HA -0.158 4.199 4.320 0.062 0.000 0.214 327 K C 1.762 178.321 176.600 -0.069 0.000 1.050 327 K CA 2.251 58.412 56.287 -0.210 0.000 0.934 327 K CB -0.328 31.926 32.500 -0.409 0.000 0.718 327 K HN 0.352 nan 8.250 nan 0.000 0.443 328 F N 0.590 120.535 119.950 -0.008 0.000 2.095 328 F HA -0.160 4.404 4.527 0.062 0.000 0.298 328 F C 2.554 178.348 175.800 -0.010 0.000 1.104 328 F CA 1.101 59.099 58.000 -0.003 0.000 1.232 328 F CB -1.343 37.667 39.000 0.016 0.000 0.987 328 F HN 0.130 nan 8.300 nan 0.000 0.475 329 A N 0.054 122.988 122.820 0.190 0.000 1.933 329 A HA -0.096 4.261 4.320 0.062 0.000 0.218 329 A C 2.335 179.930 177.584 0.019 0.000 1.175 329 A CA 1.271 53.391 52.037 0.138 0.000 0.628 329 A CB -1.065 18.078 19.000 0.238 0.000 0.814 329 A HN 0.393 nan 8.150 nan 0.000 0.444 330 L N -1.056 120.085 121.223 -0.137 0.000 2.056 330 L HA -0.222 4.155 4.340 0.062 0.000 0.207 330 L C 2.870 179.673 176.870 -0.112 0.000 1.078 330 L CA 1.359 56.037 54.840 -0.270 0.000 0.749 330 L CB -0.595 41.223 42.059 -0.401 0.000 0.901 330 L HN 0.472 nan 8.230 nan 0.000 0.433 331 Q N 0.079 119.864 119.800 -0.024 0.000 2.061 331 Q HA -0.295 4.082 4.340 0.062 0.000 0.204 331 Q C 2.209 178.211 176.000 0.004 0.000 0.984 331 Q CA 1.953 57.763 55.803 0.012 0.000 0.846 331 Q CB -0.102 28.691 28.738 0.092 0.000 0.902 331 Q HN 0.259 nan 8.270 nan 0.000 0.421 332 K N 0.610 121.023 120.400 0.021 0.000 2.057 332 K HA -0.181 4.176 4.320 0.062 0.000 0.207 332 K C 1.902 178.503 176.600 0.001 0.000 1.049 332 K CA 0.797 57.092 56.287 0.013 0.000 0.931 332 K CB -0.316 32.200 32.500 0.027 0.000 0.714 332 K HN 0.093 nan 8.250 nan 0.000 0.440 333 L N 1.140 122.361 121.223 -0.003 0.000 2.013 333 L HA -0.163 4.214 4.340 0.062 0.000 0.212 333 L C 1.814 178.666 176.870 -0.029 0.000 1.073 333 L CA 1.736 56.572 54.840 -0.006 0.000 0.753 333 L CB -0.528 41.522 42.059 -0.016 0.000 0.890 333 L HN 0.289 nan 8.230 nan 0.000 0.432 334 L N -0.651 120.541 121.223 -0.052 0.000 2.129 334 L HA -0.256 4.120 4.340 0.062 0.000 0.212 334 L C 2.523 179.371 176.870 -0.037 0.000 1.087 334 L CA 1.874 56.681 54.840 -0.055 0.000 0.757 334 L CB -1.329 40.694 42.059 -0.059 0.000 0.896 334 L HN 0.589 nan 8.230 nan 0.000 0.434 335 T N -3.264 111.276 114.554 -0.023 0.000 2.915 335 T HA -0.128 4.259 4.350 0.062 0.000 0.269 335 T C 1.651 176.343 174.700 -0.014 0.000 1.071 335 T CA 0.810 62.900 62.100 -0.017 0.000 1.132 335 T CB 0.007 68.868 68.868 -0.011 0.000 0.878 335 T HN 0.236 nan 8.240 nan 0.000 0.479 336 K N 0.042 120.435 120.400 -0.012 0.000 2.380 336 K HA 0.370 4.727 4.320 0.062 0.000 0.198 336 K C 2.039 178.634 176.600 -0.007 0.000 1.070 336 K CA 0.140 56.425 56.287 -0.005 0.000 1.040 336 K CB 0.092 32.594 32.500 0.003 0.000 0.903 336 K HN 0.275 nan 8.250 nan 0.000 0.549 337 V N 1.866 121.767 119.914 -0.021 0.000 2.548 337 V HA -0.142 4.015 4.120 0.062 0.000 0.249 337 V C 2.180 178.243 176.094 -0.051 0.000 1.055 337 V CA 1.924 64.204 62.300 -0.033 0.000 1.065 337 V CB -0.257 31.527 31.823 -0.064 0.000 0.681 337 V HN 0.279 nan 8.190 nan 0.000 0.462 338 A N -0.576 122.211 122.820 -0.054 0.000 1.908 338 A HA -0.300 4.057 4.320 0.062 0.000 0.218 338 A C 2.194 179.772 177.584 -0.009 0.000 1.181 338 A CA 2.108 54.118 52.037 -0.045 0.000 0.627 338 A CB -0.760 18.219 19.000 -0.035 0.000 0.818 338 A HN 0.684 nan 8.150 nan 0.000 0.445 339 D N -0.076 120.324 120.400 0.001 0.000 2.117 339 D HA -0.065 4.612 4.640 0.062 0.000 0.198 339 D C 2.114 178.435 176.300 0.034 0.000 0.982 339 D CA 1.308 55.318 54.000 0.017 0.000 0.828 339 D CB -0.095 40.713 40.800 0.014 0.000 0.967 339 D HN 0.327 nan 8.370 nan 0.000 0.464 340 A N 0.846 123.687 122.820 0.035 0.000 1.972 340 A HA 0.009 4.366 4.320 0.062 0.000 0.219 340 A C 2.198 179.844 177.584 0.102 0.000 1.169 340 A CA 1.888 53.962 52.037 0.061 0.000 0.635 340 A CB -0.471 18.566 19.000 0.062 0.000 0.810 340 A HN 0.331 nan 8.150 nan 0.000 0.446 341 A N 0.193 123.071 122.820 0.096 0.000 2.275 341 A HA 0.141 4.498 4.320 0.062 0.000 0.212 341 A C 1.783 179.479 177.584 0.186 0.000 1.201 341 A CA 0.819 52.963 52.037 0.177 0.000 0.843 341 A CB -0.443 18.583 19.000 0.044 0.000 0.873 341 A HN 0.694 nan 8.150 nan 0.000 0.492 342 K N -0.604 119.865 120.400 0.115 0.000 2.281 342 K HA -0.075 4.282 4.320 0.062 0.000 0.203 342 K C 1.318 177.990 176.600 0.120 0.000 1.046 342 K CA 1.570 57.916 56.287 0.099 0.000 0.938 342 K CB -0.443 32.092 32.500 0.058 0.000 0.737 342 K HN 0.224 nan 8.250 nan 0.000 0.458 343 G N 0.509 109.393 108.800 0.140 0.000 3.141 343 G HA2 -0.079 3.918 3.960 0.062 0.000 0.218 343 G HA3 -0.079 3.918 3.960 0.062 0.000 0.218 343 G C -0.499 174.498 174.900 0.162 0.000 1.170 343 G CA -0.520 44.650 45.100 0.118 0.000 0.769 343 G HN 0.421 nan 8.290 nan 0.000 0.546 344 Y N 1.961 122.323 120.300 0.103 0.000 2.402 344 Y HA 0.373 4.960 4.550 0.062 0.000 0.333 344 Y C 0.269 176.226 175.900 0.094 0.000 1.076 344 Y CA -0.474 57.702 58.100 0.126 0.000 1.299 344 Y CB 0.575 39.201 38.460 0.277 0.000 1.197 344 Y HN -0.133 nan 8.280 nan 0.000 0.517 345 K N 9.022 129.080 120.400 -0.570 0.000 2.262 345 K HA 0.272 4.629 4.320 0.062 0.000 0.282 345 K C -2.587 173.420 176.600 -0.987 0.000 1.066 345 K CA -1.887 54.062 56.287 -0.565 0.000 0.901 345 K CB 0.778 33.116 32.500 -0.270 0.000 1.089 345 K HN 0.482 nan 8.250 nan 0.000 0.476 346 P HA -0.056 nan 4.420 nan 0.000 0.266 346 P C -0.155 177.039 177.300 -0.177 0.000 1.215 346 P CA -0.465 62.372 63.100 -0.438 0.000 0.763 346 P CB 0.506 32.178 31.700 -0.046 0.000 0.806 347 V N 3.419 123.322 119.914 -0.017 0.000 2.686 347 V HA 0.398 4.555 4.120 0.062 0.000 0.295 347 V C -2.044 174.091 176.094 0.070 0.000 1.055 347 V CA -1.807 60.517 62.300 0.041 0.000 1.050 347 V CB -0.121 31.757 31.823 0.091 0.000 0.984 347 V HN 0.411 nan 8.190 nan 0.000 0.482 348 P HA 0.245 nan 4.420 nan 0.000 0.269 348 P C -0.266 177.066 177.300 0.054 0.000 1.209 348 P CA 0.047 63.172 63.100 0.042 0.000 0.776 348 P CB 1.054 32.770 31.700 0.027 0.000 0.876 349 V N -0.271 119.666 119.914 0.037 0.000 2.716 349 V HA 0.549 4.705 4.120 0.062 0.000 0.304 349 V C -2.318 173.787 176.094 0.018 0.000 1.053 349 V CA -2.406 59.902 62.300 0.013 0.000 0.984 349 V CB -0.013 31.763 31.823 -0.078 0.000 1.021 349 V HN 0.372 nan 8.190 nan 0.000 0.467 350 P HA 0.319 nan 4.420 nan 0.000 0.270 350 P C -0.286 177.020 177.300 0.011 0.000 1.221 350 P CA 0.171 63.290 63.100 0.033 0.000 0.788 350 P CB 0.394 32.133 31.700 0.065 0.000 0.904 351 S N -1.190 114.525 115.700 0.026 0.000 2.794 351 S HA 0.654 5.160 4.470 0.062 0.000 0.299 351 S C -0.919 173.699 174.600 0.030 0.000 1.179 351 S CA -0.880 57.340 58.200 0.034 0.000 0.838 351 S CB 1.995 65.237 63.200 0.070 0.000 1.206 351 S HN 0.600 nan 8.310 nan 0.000 0.523 352 E N -0.074 120.146 120.200 0.033 0.000 2.355 352 E HA 0.580 4.967 4.350 0.062 0.000 0.261 352 E C -3.062 173.560 176.600 0.037 0.000 0.943 352 E CA -2.079 54.337 56.400 0.027 0.000 0.806 352 E CB 0.116 29.821 29.700 0.009 0.000 1.286 352 E HN 0.337 nan 8.360 nan 0.000 0.424 353 P HA 0.086 nan 4.420 nan 0.000 0.265 353 P C -0.086 177.203 177.300 -0.018 0.000 1.193 353 P CA 0.241 63.357 63.100 0.027 0.000 0.765 353 P CB 0.498 32.217 31.700 0.033 0.000 0.823 354 E N 0.680 120.834 120.200 -0.077 0.000 2.427 354 E HA -0.084 4.303 4.350 0.062 0.000 0.196 354 E C -0.215 175.993 176.600 -0.654 0.000 1.028 354 E CA 0.762 56.964 56.400 -0.331 0.000 0.864 354 E CB 0.008 29.430 29.700 -0.465 0.000 0.813 354 E HN 0.591 nan 8.360 nan 0.000 0.514 355 H N -1.206 117.861 119.070 -0.004 0.000 2.851 355 H HA 0.334 4.927 4.556 0.062 0.000 0.372 355 H C -0.720 174.580 175.328 -0.046 0.000 1.158 355 H CA -1.097 54.930 56.048 -0.035 0.000 1.159 355 H CB 1.060 30.814 29.762 -0.013 0.000 1.757 355 H HN -0.107 nan 8.280 nan 0.000 0.546 356 N N 2.288 121.003 118.700 0.024 0.000 2.530 356 N HA 0.006 4.783 4.740 0.062 0.000 0.273 356 N C -0.182 175.394 175.510 0.110 0.000 1.173 356 N CA -0.244 52.812 53.050 0.010 0.000 0.967 356 N CB 0.822 39.213 38.487 -0.161 0.000 1.109 356 N HN 0.563 nan 8.380 nan 0.000 0.453 357 E N 0.683 120.957 120.200 0.122 0.000 2.467 357 E HA 0.011 4.398 4.350 0.062 0.000 0.264 357 E C 0.009 176.700 176.600 0.152 0.000 1.020 357 E CA -0.020 56.451 56.400 0.119 0.000 0.945 357 E CB 0.375 30.136 29.700 0.102 0.000 0.942 357 E HN 0.535 nan 8.360 nan 0.000 0.449 358 A N 2.230 125.116 122.820 0.111 0.000 2.531 358 A HA 0.320 4.677 4.320 0.062 0.000 0.236 358 A C 0.257 177.897 177.584 0.092 0.000 1.062 358 A CA -0.102 52.000 52.037 0.108 0.000 0.760 358 A CB 0.077 19.118 19.000 0.069 0.000 0.995 358 A HN 0.421 nan 8.150 nan 0.000 0.501 359 V N -1.460 118.501 119.914 0.079 0.000 3.159 359 V HA 0.868 5.025 4.120 0.062 0.000 0.308 359 V C 0.276 176.360 176.094 -0.017 0.000 1.190 359 V CA -0.775 61.531 62.300 0.011 0.000 1.037 359 V CB 0.969 32.766 31.823 -0.045 0.000 1.060 359 V HN 1.939 nan 8.190 nan 0.000 0.437 360 A N 0.636 123.431 122.820 -0.042 0.000 2.540 360 A HA 0.238 4.595 4.320 0.062 0.000 0.239 360 A C 0.912 178.452 177.584 -0.075 0.000 1.061 360 A CA 0.446 52.456 52.037 -0.045 0.000 0.758 360 A CB -0.385 18.587 19.000 -0.047 0.000 0.991 360 A HN 0.985 nan 8.150 nan 0.000 0.502 361 D N 1.446 121.819 120.400 -0.045 0.000 2.271 361 D HA -0.140 4.537 4.640 0.062 0.000 0.207 361 D C 2.002 178.255 176.300 -0.079 0.000 0.983 361 D CA 2.019 55.989 54.000 -0.049 0.000 0.878 361 D CB -0.009 40.783 40.800 -0.012 0.000 0.920 361 D HN 0.678 nan 8.370 nan 0.000 0.479 362 S N -1.178 114.475 115.700 -0.078 0.000 2.575 362 S HA 0.027 4.534 4.470 0.062 0.000 0.215 362 S C 0.769 175.301 174.600 -0.113 0.000 0.966 362 S CA -0.337 57.817 58.200 -0.077 0.000 0.911 362 S CB -0.109 63.059 63.200 -0.054 0.000 0.780 362 S HN -0.096 nan 8.310 nan 0.000 0.514 363 T N 5.424 119.878 114.554 -0.166 0.000 2.829 363 T HA 0.225 4.612 4.350 0.062 0.000 0.293 363 T C -2.630 171.923 174.700 -0.245 0.000 0.970 363 T CA -0.685 61.286 62.100 -0.215 0.000 1.168 363 T CB 0.336 69.028 68.868 -0.292 0.000 0.911 363 T HN 0.205 nan 8.240 nan 0.000 0.535 364 P HA 0.023 nan 4.420 nan 0.000 0.261 364 P C 0.172 177.334 177.300 -0.230 0.000 1.173 364 P CA -0.086 62.921 63.100 -0.156 0.000 0.760 364 P CB 0.288 31.926 31.700 -0.103 0.000 0.783 365 L N 3.909 125.005 121.223 -0.212 0.000 2.578 365 L HA -0.004 4.373 4.340 0.062 0.000 0.279 365 L C 1.103 177.888 176.870 -0.140 0.000 1.227 365 L CA 0.777 55.482 54.840 -0.225 0.000 0.900 365 L CB -0.048 41.953 42.059 -0.096 0.000 1.144 365 L HN 0.288 nan 8.230 nan 0.000 0.496 366 K N 2.801 123.131 120.400 -0.117 0.000 2.385 366 K HA 0.257 4.614 4.320 0.062 0.000 0.248 366 K C 0.403 176.977 176.600 -0.043 0.000 0.955 366 K CA -0.842 55.417 56.287 -0.047 0.000 0.816 366 K CB 1.841 34.330 32.500 -0.018 0.000 1.250 366 K HN 0.436 nan 8.250 nan 0.000 0.434 367 Q N 1.050 120.834 119.800 -0.028 0.000 2.045 367 Q HA -0.246 4.131 4.340 0.062 0.000 0.206 367 Q C 1.557 177.545 176.000 -0.019 0.000 0.991 367 Q CA 1.890 57.667 55.803 -0.043 0.000 0.851 367 Q CB 0.135 28.974 28.738 0.168 0.000 0.911 367 Q HN 0.690 nan 8.270 nan 0.000 0.418 368 E N -0.244 120.011 120.200 0.092 0.000 2.077 368 E HA -0.211 4.176 4.350 0.062 0.000 0.193 368 E C 1.776 178.397 176.600 0.034 0.000 0.989 368 E CA 1.053 57.520 56.400 0.111 0.000 0.800 368 E CB -0.229 29.524 29.700 0.090 0.000 0.746 368 E HN 0.407 nan 8.360 nan 0.000 0.452 369 W N 0.522 121.727 121.300 -0.159 0.000 2.355 369 W HA -0.224 4.472 4.660 0.061 0.000 0.309 369 W C 2.028 178.318 176.519 -0.382 0.000 1.206 369 W CA 1.659 58.873 57.345 -0.218 0.000 1.284 369 W CB -0.395 28.937 29.460 -0.214 0.000 1.145 369 W HN -0.094 nan 8.180 nan 0.000 0.502 370 V N 0.223 119.938 119.914 -0.332 0.000 2.287 370 V HA -0.356 3.801 4.120 0.062 0.000 0.248 370 V C 1.853 177.420 176.094 -0.879 0.000 1.053 370 V CA 2.353 64.118 62.300 -0.891 0.000 1.027 370 V CB -1.278 29.887 31.823 -1.097 0.000 0.646 370 V HN 0.380 nan 8.190 nan 0.000 0.447 371 W N 0.030 121.126 121.300 -0.339 0.000 2.358 371 W HA -0.175 4.521 4.660 0.060 0.000 0.303 371 W C 2.692 179.047 176.519 -0.273 0.000 1.208 371 W CA 1.367 58.533 57.345 -0.298 0.000 1.274 371 W CB -1.005 28.326 29.460 -0.216 0.000 1.138 371 W HN 0.098 nan 8.180 nan 0.000 0.515 372 T N -0.087 114.396 114.554 -0.118 0.000 2.720 372 T HA -0.304 4.083 4.350 0.062 0.000 0.268 372 T C 1.599 176.131 174.700 -0.281 0.000 1.037 372 T CA 1.824 63.814 62.100 -0.182 0.000 1.144 372 T CB -0.377 68.358 68.868 -0.222 0.000 0.864 372 T HN 0.044 nan 8.240 nan 0.000 0.444 373 Q N 0.545 120.012 119.800 -0.555 0.000 2.230 373 Q HA 0.007 4.384 4.340 0.062 0.000 0.202 373 Q C 2.158 178.065 176.000 -0.153 0.000 0.963 373 Q CA 0.657 56.108 55.803 -0.587 0.000 0.866 373 Q CB -0.510 27.387 28.738 -1.402 0.000 0.931 373 Q HN 0.332 nan 8.270 nan 0.000 0.452 374 V N 0.028 119.880 119.914 -0.103 0.000 2.317 374 V HA -0.317 3.840 4.120 0.062 0.000 0.251 374 V C 2.136 178.378 176.094 0.246 0.000 1.065 374 V CA 2.005 64.411 62.300 0.176 0.000 1.049 374 V CB -1.340 30.541 31.823 0.096 0.000 0.651 374 V HN 0.628 nan 8.190 nan 0.000 0.450 375 G N -0.192 108.693 108.800 0.142 0.000 2.485 375 G HA2 -0.231 3.766 3.960 0.062 0.000 0.221 375 G HA3 -0.231 3.766 3.960 0.062 0.000 0.221 375 G C 1.350 176.319 174.900 0.116 0.000 1.115 375 G CA 0.825 46.006 45.100 0.135 0.000 0.751 375 G HN 0.605 nan 8.290 nan 0.000 0.567 376 E N -0.335 119.951 120.200 0.143 0.000 2.358 376 E HA -0.021 4.366 4.350 0.062 0.000 0.195 376 E C 1.859 178.596 176.600 0.229 0.000 1.010 376 E CA 0.259 56.764 56.400 0.176 0.000 0.856 376 E CB -0.116 29.705 29.700 0.202 0.000 0.795 376 E HN 0.593 nan 8.360 nan 0.000 0.504 377 F N 1.407 121.434 119.950 0.129 0.000 2.446 377 F HA 0.152 4.716 4.527 0.062 0.000 0.292 377 F C 0.889 176.723 175.800 0.056 0.000 1.096 377 F CA -0.007 58.067 58.000 0.123 0.000 1.438 377 F CB 0.223 39.333 39.000 0.183 0.000 1.107 377 F HN -0.222 nan 8.300 nan 0.000 0.546 378 L N 2.437 123.635 121.223 -0.043 0.000 2.483 378 L HA 0.191 4.568 4.340 0.062 0.000 0.275 378 L C 0.025 176.769 176.870 -0.210 0.000 1.220 378 L CA -0.063 54.669 54.840 -0.181 0.000 0.833 378 L CB 0.389 42.429 42.059 -0.032 0.000 1.102 378 L HN 0.192 nan 8.230 nan 0.000 0.490 379 R N 0.294 120.652 120.500 -0.237 0.000 2.808 379 R HA 0.470 4.847 4.340 0.062 0.000 0.272 379 R C -1.125 175.091 176.300 -0.140 0.000 0.995 379 R CA -0.980 55.015 56.100 -0.175 0.000 0.917 379 R CB 1.210 31.391 30.300 -0.198 0.000 1.217 379 R HN 0.417 nan 8.270 nan 0.000 0.471 380 E N 0.325 120.466 120.200 -0.099 0.000 2.452 380 E HA 0.172 4.559 4.350 0.062 0.000 0.261 380 E C 0.437 176.991 176.600 -0.078 0.000 0.987 380 E CA 1.248 57.602 56.400 -0.078 0.000 0.926 380 E CB 0.701 30.370 29.700 -0.052 0.000 0.934 380 E HN 0.919 nan 8.360 nan 0.000 0.452 381 G N 3.131 111.891 108.800 -0.067 0.000 2.194 381 G HA2 -0.201 3.796 3.960 0.062 0.000 0.236 381 G HA3 -0.201 3.796 3.960 0.062 0.000 0.236 381 G C -0.020 174.843 174.900 -0.061 0.000 0.987 381 G CA -0.125 44.943 45.100 -0.053 0.000 0.635 381 G HN 0.553 nan 8.290 nan 0.000 0.520 382 D N 0.220 120.560 120.400 -0.099 0.000 2.382 382 D HA 0.448 5.125 4.640 0.062 0.000 0.240 382 D C 0.522 176.786 176.300 -0.060 0.000 1.146 382 D CA 0.199 54.138 54.000 -0.102 0.000 0.897 382 D CB 1.690 42.392 40.800 -0.162 0.000 1.197 382 D HN 0.173 nan 8.370 nan 0.000 0.432 383 V N 2.236 122.146 119.914 -0.008 0.000 2.370 383 V HA 0.253 4.410 4.120 0.062 0.000 0.283 383 V C 0.083 176.209 176.094 0.053 0.000 1.023 383 V CA -0.712 61.627 62.300 0.065 0.000 0.857 383 V CB 1.719 33.593 31.823 0.085 0.000 0.985 383 V HN 0.207 nan 8.190 nan 0.000 0.443 384 V N 6.989 126.923 119.914 0.032 0.000 2.357 384 V HA 0.511 4.668 4.120 0.062 0.000 0.284 384 V C -0.193 176.012 176.094 0.186 0.000 1.018 384 V CA -0.302 62.057 62.300 0.099 0.000 0.841 384 V CB 1.488 33.295 31.823 -0.026 0.000 0.991 384 V HN 0.680 nan 8.190 nan 0.000 0.437 385 I N 4.949 125.658 120.570 0.233 0.000 2.389 385 I HA 0.551 4.758 4.170 0.062 0.000 0.288 385 I C 0.029 176.311 176.117 0.276 0.000 0.999 385 I CA -0.315 61.105 61.300 0.201 0.000 1.129 385 I CB 2.175 40.244 38.000 0.116 0.000 1.288 385 I HN 0.642 nan 8.210 nan 0.000 0.444 386 T N 0.902 115.600 114.554 0.240 0.000 2.848 386 T HA 0.469 4.855 4.350 0.062 0.000 0.285 386 T C -0.555 174.258 174.700 0.188 0.000 0.995 386 T CA -0.855 61.395 62.100 0.251 0.000 0.970 386 T CB 2.297 71.237 68.868 0.120 0.000 0.976 386 T HN 0.467 nan 8.240 nan 0.000 0.441 387 E N 2.033 122.358 120.200 0.208 0.000 2.366 387 E HA 0.341 4.728 4.350 0.062 0.000 0.266 387 E C -0.072 176.612 176.600 0.141 0.000 1.051 387 E CA -0.132 56.374 56.400 0.176 0.000 0.884 387 E CB 0.562 30.362 29.700 0.167 0.000 1.006 387 E HN 0.681 nan 8.360 nan 0.000 0.417 388 T N 2.909 117.541 114.554 0.130 0.000 2.891 388 T HA 0.433 4.820 4.350 0.062 0.000 0.296 388 T C 0.278 175.054 174.700 0.128 0.000 1.025 388 T CA 1.043 63.217 62.100 0.123 0.000 1.149 388 T CB -0.177 68.756 68.868 0.108 0.000 1.007 388 T HN 0.761 nan 8.240 nan 0.000 0.528 389 G N 2.555 111.453 108.800 0.163 0.000 2.316 389 G HA2 -0.013 3.984 3.960 0.062 0.000 0.349 389 G HA3 -0.013 3.984 3.960 0.062 0.000 0.349 389 G C 0.886 175.881 174.900 0.158 0.000 1.274 389 G CA 0.279 45.452 45.100 0.121 0.000 1.018 389 G HN 0.825 nan 8.290 nan 0.000 0.486 390 T N -1.553 113.069 114.554 0.113 0.000 2.803 390 T HA -0.082 4.304 4.350 0.062 0.000 0.269 390 T C 2.415 177.188 174.700 0.123 0.000 1.052 390 T CA 2.782 64.954 62.100 0.121 0.000 1.136 390 T CB -0.522 68.456 68.868 0.182 0.000 0.864 390 T HN 0.901 nan 8.240 nan 0.000 0.467 391 S N 2.257 118.064 115.700 0.179 0.000 2.353 391 S HA -0.005 4.502 4.470 0.062 0.000 0.222 391 S C 2.665 177.066 174.600 -0.332 0.000 1.035 391 S CA 1.209 59.410 58.200 0.003 0.000 1.025 391 S CB -0.984 62.389 63.200 0.289 0.000 0.902 391 S HN 0.806 nan 8.310 nan 0.000 0.440 392 A N 0.457 123.217 122.820 -0.101 0.000 1.972 392 A HA 0.009 4.366 4.320 0.062 0.000 0.219 392 A C 1.810 179.163 177.584 -0.385 0.000 1.169 392 A CA 1.222 53.136 52.037 -0.205 0.000 0.635 392 A CB -0.738 18.183 19.000 -0.131 0.000 0.810 392 A HN 0.473 nan 8.150 nan 0.000 0.446 393 F N -0.147 119.595 119.950 -0.346 0.000 2.367 393 F HA 0.114 4.677 4.527 0.060 0.000 0.298 393 F C 2.493 177.999 175.800 -0.490 0.000 1.094 393 F CA 0.810 58.597 58.000 -0.354 0.000 1.409 393 F CB -0.467 38.359 39.000 -0.290 0.000 1.064 393 F HN 0.278 nan 8.300 nan 0.000 0.528 394 G N -0.250 108.161 108.800 -0.648 0.000 2.396 394 G HA2 -0.189 3.808 3.960 0.062 0.000 0.214 394 G HA3 -0.189 3.808 3.960 0.062 0.000 0.214 394 G C 1.635 175.803 174.900 -1.220 0.000 1.166 394 G CA 0.414 44.752 45.100 -1.271 0.000 0.793 394 G HN 0.252 nan 8.290 nan 0.000 0.533 395 I N 1.888 121.693 120.570 -1.276 0.000 2.479 395 I HA -0.208 3.999 4.170 0.062 0.000 0.258 395 I C 1.969 177.827 176.117 -0.431 0.000 1.165 395 I CA 0.928 61.822 61.300 -0.677 0.000 1.422 395 I CB -0.117 37.620 38.000 -0.439 0.000 1.087 395 I HN 0.035 nan 8.210 nan 0.000 0.441 396 N N 0.611 119.065 118.700 -0.410 0.000 2.289 396 N HA -0.226 4.550 4.740 0.062 0.000 0.184 396 N C 1.587 176.948 175.510 -0.248 0.000 1.016 396 N CA 1.499 54.362 53.050 -0.312 0.000 0.872 396 N CB -0.380 37.955 38.487 -0.254 0.000 0.973 396 N HN 0.720 nan 8.380 nan 0.000 0.433 397 Q N -0.674 119.000 119.800 -0.209 0.000 2.403 397 Q HA 0.135 4.512 4.340 0.062 0.000 0.203 397 Q C -0.153 175.797 176.000 -0.082 0.000 0.932 397 Q CA 0.307 56.041 55.803 -0.115 0.000 0.945 397 Q CB -0.031 28.677 28.738 -0.050 0.000 1.045 397 Q HN -0.097 nan 8.270 nan 0.000 0.511 398 T N 1.338 115.831 114.554 -0.101 0.000 2.869 398 T HA 0.086 4.472 4.350 0.062 0.000 0.295 398 T C -1.087 173.593 174.700 -0.034 0.000 0.987 398 T CA -0.310 61.794 62.100 0.008 0.000 1.109 398 T CB 0.724 69.667 68.868 0.125 0.000 0.932 398 T HN 0.281 nan 8.240 nan 0.000 0.518 399 H N 2.624 121.695 119.070 0.002 0.000 2.652 399 H HA 0.329 4.921 4.556 0.061 0.000 0.298 399 H C -0.446 174.989 175.328 0.178 0.000 1.076 399 H CA -0.970 55.077 56.048 -0.001 0.000 1.360 399 H CB 0.189 29.939 29.762 -0.021 0.000 1.421 399 H HN 0.301 nan 8.280 nan 0.000 0.464 400 F N 5.909 125.934 119.950 0.126 0.000 2.429 400 F HA 0.194 4.758 4.527 0.061 0.000 0.348 400 F C -1.785 174.027 175.800 0.020 0.000 1.109 400 F CA -3.100 54.919 58.000 0.033 0.000 1.232 400 F CB 0.389 39.350 39.000 -0.065 0.000 1.157 400 F HN 0.542 nan 8.300 nan 0.000 0.564 401 P HA 0.028 nan 4.420 nan 0.000 0.272 401 P C -0.312 176.996 177.300 0.013 0.000 1.240 401 P CA -0.303 62.804 63.100 0.011 0.000 0.791 401 P CB 0.470 32.142 31.700 -0.046 0.000 0.978 402 N N 2.037 120.732 118.700 -0.007 0.000 2.374 402 N HA -0.061 4.716 4.740 0.062 0.000 0.241 402 N C 0.714 176.215 175.510 -0.016 0.000 1.262 402 N CA 0.664 53.710 53.050 -0.007 0.000 0.880 402 N CB -0.813 37.672 38.487 -0.002 0.000 1.105 402 N HN 0.502 nan 8.380 nan 0.000 0.438 403 N N -0.610 118.087 118.700 -0.006 0.000 2.758 403 N HA -0.185 4.592 4.740 0.062 0.000 0.248 403 N C -1.409 174.087 175.510 -0.022 0.000 1.076 403 N CA 0.704 53.752 53.050 -0.003 0.000 0.696 403 N CB -1.286 37.196 38.487 -0.008 0.000 0.979 403 N HN 0.489 nan 8.380 nan 0.000 0.550 404 T N 1.512 116.040 114.554 -0.044 0.000 2.795 404 T HA 0.265 4.652 4.350 0.062 0.000 0.282 404 T C -0.528 174.128 174.700 -0.074 0.000 0.980 404 T CA -0.301 61.703 62.100 -0.159 0.000 1.012 404 T CB 0.876 69.461 68.868 -0.472 0.000 0.936 404 T HN 0.213 nan 8.240 nan 0.000 0.457 405 Y N 2.418 122.633 120.300 -0.141 0.000 2.367 405 Y HA 0.542 5.129 4.550 0.061 0.000 0.342 405 Y C 0.508 176.385 175.900 -0.039 0.000 0.979 405 Y CA -0.527 57.538 58.100 -0.059 0.000 1.161 405 Y CB 0.615 39.047 38.460 -0.046 0.000 1.155 405 Y HN 0.765 nan 8.280 nan 0.000 0.503 406 G N 6.699 115.265 108.800 -0.391 0.000 2.356 406 G HA2 0.562 4.559 3.960 0.062 0.000 0.322 406 G HA3 0.562 4.559 3.960 0.062 0.000 0.322 406 G C -1.212 173.590 174.900 -0.163 0.000 1.125 406 G CA -0.714 44.335 45.100 -0.085 0.000 0.885 406 G HN 0.683 nan 8.290 nan 0.000 0.467 407 I N 1.380 121.986 120.570 0.059 0.000 2.410 407 I HA 0.392 4.599 4.170 0.062 0.000 0.286 407 I C -0.202 176.008 176.117 0.156 0.000 1.009 407 I CA -0.501 60.877 61.300 0.130 0.000 1.111 407 I CB 2.085 40.223 38.000 0.230 0.000 1.262 407 I HN 0.404 nan 8.210 nan 0.000 0.443 408 S N 5.221 120.991 115.700 0.118 0.000 2.776 408 S HA 0.193 4.700 4.470 0.062 0.000 0.284 408 S C -0.490 174.146 174.600 0.060 0.000 1.160 408 S CA -0.499 57.755 58.200 0.091 0.000 1.051 408 S CB 1.302 64.498 63.200 -0.007 0.000 1.037 408 S HN 0.665 nan 8.310 nan 0.000 0.485 409 Q N 4.636 124.482 119.800 0.076 0.000 3.184 409 Q HA 0.190 4.566 4.340 0.062 0.000 0.288 409 Q C 0.880 176.874 176.000 -0.010 0.000 1.412 409 Q CA -0.182 55.593 55.803 -0.047 0.000 0.991 409 Q CB -0.129 28.440 28.738 -0.281 0.000 1.688 409 Q HN 0.719 nan 8.270 nan 0.000 0.554 410 V N 2.050 121.956 119.914 -0.012 0.000 2.407 410 V HA -0.262 3.895 4.120 0.062 0.000 0.248 410 V C 1.785 177.883 176.094 0.007 0.000 1.055 410 V CA 1.429 63.728 62.300 -0.001 0.000 1.049 410 V CB -0.390 31.403 31.823 -0.051 0.000 0.662 410 V HN 0.591 nan 8.190 nan 0.000 0.455 411 L N -0.631 120.595 121.223 0.005 0.000 2.022 411 L HA -0.032 4.345 4.340 0.062 0.000 0.204 411 L C 2.160 179.075 176.870 0.074 0.000 1.076 411 L CA 1.961 56.810 54.840 0.015 0.000 0.749 411 L CB -0.858 41.236 42.059 0.058 0.000 0.903 411 L HN 0.461 nan 8.230 nan 0.000 0.439 412 W N 0.995 122.236 121.300 -0.098 0.000 2.379 412 W HA -0.035 4.660 4.660 0.059 0.000 0.307 412 W C 1.240 177.713 176.519 -0.076 0.000 1.200 412 W CA 1.404 58.696 57.345 -0.088 0.000 1.297 412 W CB -0.151 29.236 29.460 -0.121 0.000 1.140 412 W HN 0.464 nan 8.180 nan 0.000 0.507 413 G N 1.571 110.321 108.800 -0.083 0.000 2.272 413 G HA2 -0.286 3.711 3.960 0.062 0.000 0.280 413 G HA3 -0.286 3.711 3.960 0.062 0.000 0.280 413 G C -0.135 174.647 174.900 -0.198 0.000 1.067 413 G CA 0.522 45.559 45.100 -0.105 0.000 0.902 413 G HN 0.317 nan 8.290 nan 0.000 0.500 414 S N 0.047 115.633 115.700 -0.191 0.000 2.411 414 S HA 0.577 5.084 4.470 0.062 0.000 0.294 414 S C 1.077 175.681 174.600 0.007 0.000 1.115 414 S CA -0.446 57.694 58.200 -0.101 0.000 1.071 414 S CB -0.106 63.160 63.200 0.110 0.000 0.967 414 S HN 1.122 nan 8.310 nan 0.000 0.488 415 I N 2.874 123.446 120.570 0.003 0.000 2.692 415 I HA 0.592 4.799 4.170 0.062 0.000 0.284 415 I C 1.269 177.426 176.117 0.067 0.000 1.159 415 I CA 0.519 61.838 61.300 0.032 0.000 1.423 415 I CB 0.154 38.145 38.000 -0.014 0.000 1.380 415 I HN 0.796 nan 8.210 nan 0.000 0.580 416 G N 4.607 113.443 108.800 0.060 0.000 2.313 416 G HA2 -0.356 3.641 3.960 0.062 0.000 0.215 416 G HA3 -0.356 3.641 3.960 0.062 0.000 0.215 416 G C 0.529 175.361 174.900 -0.113 0.000 1.023 416 G CA 0.426 45.573 45.100 0.080 0.000 0.626 416 G HN 0.869 nan 8.290 nan 0.000 0.503 417 F N 3.164 122.709 119.950 -0.675 0.000 2.063 417 F HA -0.269 4.293 4.527 0.058 0.000 0.296 417 F C 2.837 178.363 175.800 -0.457 0.000 1.093 417 F CA 3.935 61.224 58.000 -1.184 0.000 1.229 417 F CB -0.889 37.727 39.000 -0.641 0.000 0.971 417 F HN 0.556 nan 8.300 nan 0.000 0.491 418 T N -3.276 111.049 114.554 -0.381 0.000 2.995 418 T HA -0.105 4.282 4.350 0.062 0.000 0.269 418 T C 1.789 176.343 174.700 -0.244 0.000 1.091 418 T CA 1.452 63.294 62.100 -0.430 0.000 1.128 418 T CB -1.136 67.669 68.868 -0.104 0.000 0.891 418 T HN 0.398 nan 8.240 nan 0.000 0.492 419 T N 1.673 116.161 114.554 -0.109 0.000 2.708 419 T HA 0.038 4.424 4.350 0.062 0.000 0.266 419 T C 2.326 177.003 174.700 -0.038 0.000 1.037 419 T CA 1.322 63.412 62.100 -0.018 0.000 1.146 419 T CB -1.127 67.783 68.868 0.071 0.000 0.865 419 T HN 0.578 nan 8.240 nan 0.000 0.435 420 G N 1.306 110.092 108.800 -0.024 0.000 2.421 420 G HA2 -0.055 3.942 3.960 0.062 0.000 0.216 420 G HA3 -0.055 3.942 3.960 0.062 0.000 0.216 420 G C 1.872 176.681 174.900 -0.150 0.000 1.171 420 G CA 0.879 45.979 45.100 -0.000 0.000 0.775 420 G HN 0.600 nan 8.290 nan 0.000 0.543 421 A N 0.110 122.680 122.820 -0.416 0.000 1.972 421 A HA -0.007 4.350 4.320 0.062 0.000 0.219 421 A C 2.508 179.972 177.584 -0.199 0.000 1.169 421 A CA 2.413 54.177 52.037 -0.456 0.000 0.635 421 A CB -0.815 17.546 19.000 -1.066 0.000 0.810 421 A HN 0.315 nan 8.150 nan 0.000 0.446 422 T N 0.076 114.535 114.554 -0.159 0.000 2.701 422 T HA -0.134 4.253 4.350 0.062 0.000 0.263 422 T C 1.844 176.535 174.700 -0.015 0.000 1.040 422 T CA 1.459 63.526 62.100 -0.055 0.000 1.147 422 T CB -0.428 68.421 68.868 -0.032 0.000 0.865 422 T HN 0.354 nan 8.240 nan 0.000 0.426 423 L N 1.466 122.686 121.223 -0.005 0.000 1.971 423 L HA -0.052 4.325 4.340 0.062 0.000 0.215 423 L C 2.563 179.542 176.870 0.182 0.000 1.072 423 L CA 2.375 57.239 54.840 0.040 0.000 0.758 423 L CB -1.196 40.927 42.059 0.107 0.000 0.889 423 L HN 0.313 nan 8.230 nan 0.000 0.433 424 G N -1.657 107.250 108.800 0.178 0.000 2.408 424 G HA2 -0.158 3.839 3.960 0.062 0.000 0.217 424 G HA3 -0.158 3.839 3.960 0.062 0.000 0.217 424 G C 1.585 176.678 174.900 0.322 0.000 1.150 424 G CA 0.713 46.019 45.100 0.343 0.000 0.776 424 G HN 0.687 nan 8.290 nan 0.000 0.542 425 A N 1.154 124.047 122.820 0.122 0.000 1.933 425 A HA 0.249 4.606 4.320 0.062 0.000 0.218 425 A C 2.763 180.387 177.584 0.067 0.000 1.175 425 A CA 2.219 54.293 52.037 0.062 0.000 0.628 425 A CB -0.636 18.383 19.000 0.032 0.000 0.814 425 A HN 0.704 nan 8.150 nan 0.000 0.444 426 A N -1.241 121.616 122.820 0.062 0.000 1.897 426 A HA 0.081 4.438 4.320 0.062 0.000 0.215 426 A C 1.984 179.583 177.584 0.025 0.000 1.181 426 A CA 1.169 53.207 52.037 0.002 0.000 0.620 426 A CB -0.708 18.245 19.000 -0.079 0.000 0.821 426 A HN 0.475 nan 8.150 nan 0.000 0.443 427 F N 0.343 120.350 119.950 0.095 0.000 2.046 427 F HA -0.230 4.333 4.527 0.060 0.000 0.297 427 F C 2.909 178.772 175.800 0.105 0.000 1.123 427 F CA 1.253 59.312 58.000 0.097 0.000 1.199 427 F CB -0.361 38.744 39.000 0.174 0.000 0.972 427 F HN 0.288 nan 8.300 nan 0.000 0.474 428 A N 0.161 123.162 122.820 0.302 0.000 1.873 428 A HA -0.222 4.135 4.320 0.062 0.000 0.218 428 A C 2.351 179.911 177.584 -0.041 0.000 1.193 428 A CA 2.150 54.147 52.037 -0.066 0.000 0.629 428 A CB -1.496 17.295 19.000 -0.349 0.000 0.826 428 A HN 0.375 nan 8.150 nan 0.000 0.447 429 A N -0.615 122.192 122.820 -0.021 0.000 1.917 429 A HA -0.250 4.106 4.320 0.062 0.000 0.219 429 A C 2.074 179.659 177.584 0.001 0.000 1.182 429 A CA 2.009 54.029 52.037 -0.027 0.000 0.633 429 A CB -0.633 18.358 19.000 -0.016 0.000 0.819 429 A HN 0.705 nan 8.150 nan 0.000 0.448 430 E N -0.192 120.028 120.200 0.034 0.000 2.110 430 E HA -0.234 4.153 4.350 0.062 0.000 0.193 430 E C 1.851 178.477 176.600 0.045 0.000 0.988 430 E CA 1.451 57.876 56.400 0.043 0.000 0.804 430 E CB -0.132 29.605 29.700 0.061 0.000 0.745 430 E HN 0.781 nan 8.360 nan 0.000 0.458 431 E N -0.023 120.210 120.200 0.054 0.000 2.152 431 E HA -0.123 4.264 4.350 0.062 0.000 0.192 431 E C 2.085 178.687 176.600 0.003 0.000 0.983 431 E CA 0.802 57.224 56.400 0.037 0.000 0.818 431 E CB 0.092 29.823 29.700 0.052 0.000 0.758 431 E HN 0.360 nan 8.360 nan 0.000 0.467 432 I N 0.299 120.857 120.570 -0.020 0.000 2.296 432 I HA -0.070 4.136 4.170 0.062 0.000 0.242 432 I C 0.465 176.569 176.117 -0.022 0.000 1.087 432 I CA 0.630 61.909 61.300 -0.037 0.000 1.393 432 I CB 0.563 38.521 38.000 -0.070 0.000 1.093 432 I HN -0.034 nan 8.210 nan 0.000 0.421 433 D N -0.945 119.446 120.400 -0.016 0.000 2.301 433 D HA 0.119 4.796 4.640 0.062 0.000 0.203 433 D C -2.309 173.988 176.300 -0.005 0.000 1.300 433 D CA -1.243 52.750 54.000 -0.011 0.000 0.899 433 D CB 1.285 42.074 40.800 -0.019 0.000 1.597 433 D HN -0.207 nan 8.370 nan 0.000 0.538 434 P HA -0.046 nan 4.420 nan 0.000 0.226 434 P C 0.719 178.022 177.300 0.005 0.000 1.146 434 P CA 0.890 63.995 63.100 0.009 0.000 0.773 434 P CB 0.293 32.002 31.700 0.015 0.000 0.772 435 K N -0.374 120.025 120.400 -0.001 0.000 2.365 435 K HA 0.016 4.373 4.320 0.062 0.000 0.197 435 K C 0.511 177.105 176.600 -0.010 0.000 1.042 435 K CA 0.363 56.647 56.287 -0.005 0.000 0.987 435 K CB -0.056 32.438 32.500 -0.011 0.000 0.779 435 K HN 0.225 nan 8.250 nan 0.000 0.484 436 K N 2.572 122.964 120.400 -0.013 0.000 2.419 436 K HA 0.032 4.389 4.320 0.062 0.000 0.282 436 K C -0.246 176.356 176.600 0.003 0.000 1.056 436 K CA 0.298 56.574 56.287 -0.018 0.000 1.035 436 K CB 0.381 32.867 32.500 -0.024 0.000 0.921 436 K HN 0.094 nan 8.250 nan 0.000 0.472 437 R N 1.576 122.076 120.500 -0.000 0.000 2.490 437 R HA 0.204 4.581 4.340 0.062 0.000 0.280 437 R C -0.267 176.068 176.300 0.059 0.000 1.077 437 R CA -0.537 55.597 56.100 0.056 0.000 1.065 437 R CB 0.750 31.045 30.300 -0.007 0.000 1.003 437 R HN 0.243 nan 8.270 nan 0.000 0.470 438 V N 5.197 125.187 119.914 0.127 0.000 2.357 438 V HA 0.380 4.537 4.120 0.062 0.000 0.284 438 V C -0.105 176.097 176.094 0.179 0.000 1.018 438 V CA -0.511 61.855 62.300 0.111 0.000 0.841 438 V CB 1.319 33.185 31.823 0.073 0.000 0.991 438 V HN 0.601 nan 8.190 nan 0.000 0.437 439 I N 6.001 126.659 120.570 0.145 0.000 2.439 439 I HA 0.421 4.628 4.170 0.062 0.000 0.285 439 I C -0.863 175.313 176.117 0.098 0.000 1.021 439 I CA -0.591 60.809 61.300 0.166 0.000 1.091 439 I CB 1.900 39.996 38.000 0.160 0.000 1.242 439 I HN 0.427 nan 8.210 nan 0.000 0.439 440 L N 7.470 128.723 121.223 0.049 0.000 2.309 440 L HA 0.610 4.987 4.340 0.062 0.000 0.282 440 L C -1.548 175.240 176.870 -0.137 0.000 1.036 440 L CA 0.079 54.942 54.840 0.039 0.000 0.806 440 L CB 0.949 43.047 42.059 0.064 0.000 1.220 440 L HN 0.273 nan 8.230 nan 0.000 0.429 441 F N 6.468 126.601 119.950 0.305 0.000 2.403 441 F HA 0.569 5.133 4.527 0.061 0.000 0.355 441 F C -0.047 175.916 175.800 0.273 0.000 1.119 441 F CA -0.310 57.905 58.000 0.358 0.000 1.007 441 F CB 1.396 40.676 39.000 0.467 0.000 1.194 441 F HN 0.360 nan 8.300 nan 0.000 0.443 442 I N 1.928 122.706 120.570 0.347 0.000 2.647 442 I HA 0.693 4.900 4.170 0.062 0.000 0.295 442 I C 0.139 176.387 176.117 0.217 0.000 1.078 442 I CA -0.570 60.874 61.300 0.239 0.000 1.048 442 I CB 1.703 39.793 38.000 0.150 0.000 1.239 442 I HN 0.609 nan 8.210 nan 0.000 0.421 443 G N 3.484 112.398 108.800 0.191 0.000 2.606 443 G HA2 0.094 4.091 3.960 0.062 0.000 0.252 443 G HA3 0.094 4.091 3.960 0.062 0.000 0.252 443 G C 0.615 175.571 174.900 0.093 0.000 1.206 443 G CA 0.149 45.345 45.100 0.160 0.000 0.861 443 G HN 0.810 nan 8.290 nan 0.000 0.561 444 D N 0.446 120.884 120.400 0.064 0.000 2.133 444 D HA -0.145 4.532 4.640 0.062 0.000 0.195 444 D C 2.144 178.453 176.300 0.016 0.000 0.997 444 D CA 1.715 55.729 54.000 0.024 0.000 0.840 444 D CB -0.907 39.949 40.800 0.093 0.000 0.947 444 D HN 0.475 nan 8.370 nan 0.000 0.452 445 G N 0.001 108.876 108.800 0.126 0.000 2.394 445 G HA2 -0.200 3.797 3.960 0.062 0.000 0.214 445 G HA3 -0.200 3.797 3.960 0.062 0.000 0.214 445 G C 1.849 176.864 174.900 0.192 0.000 1.176 445 G CA 1.020 46.290 45.100 0.283 0.000 0.786 445 G HN 0.359 nan 8.290 nan 0.000 0.533 446 S N 0.548 116.329 115.700 0.135 0.000 2.370 446 S HA -0.142 4.365 4.470 0.062 0.000 0.226 446 S C 2.173 176.834 174.600 0.102 0.000 1.033 446 S CA 1.191 59.448 58.200 0.095 0.000 1.011 446 S CB -0.343 62.912 63.200 0.092 0.000 0.852 446 S HN 0.235 nan 8.310 nan 0.000 0.457 447 L N 2.121 123.397 121.223 0.088 0.000 2.079 447 L HA -0.167 4.210 4.340 0.062 0.000 0.210 447 L C 2.217 179.188 176.870 0.167 0.000 1.081 447 L CA 1.715 56.629 54.840 0.124 0.000 0.752 447 L CB -0.746 41.378 42.059 0.107 0.000 0.896 447 L HN 0.313 nan 8.230 nan 0.000 0.433 448 Q N -1.147 118.660 119.800 0.011 0.000 2.181 448 Q HA -0.217 4.160 4.340 0.062 0.000 0.205 448 Q C 2.072 178.232 176.000 0.266 0.000 0.980 448 Q CA 1.494 57.297 55.803 0.001 0.000 0.862 448 Q CB -0.248 28.282 28.738 -0.346 0.000 0.905 448 Q HN 0.434 nan 8.270 nan 0.000 0.429 449 L N -0.330 121.016 121.223 0.205 0.000 2.313 449 L HA -0.064 4.313 4.340 0.062 0.000 0.214 449 L C 1.813 178.828 176.870 0.242 0.000 1.119 449 L CA 1.623 56.594 54.840 0.218 0.000 0.809 449 L CB 0.023 42.196 42.059 0.190 0.000 0.933 449 L HN 0.296 nan 8.230 nan 0.000 0.449 450 T N -7.072 107.632 114.554 0.250 0.000 3.403 450 T HA 0.093 4.480 4.350 0.062 0.000 0.308 450 T C 1.248 176.076 174.700 0.213 0.000 0.952 450 T CA 0.303 62.541 62.100 0.231 0.000 0.970 450 T CB -0.442 68.581 68.868 0.259 0.000 1.189 450 T HN -0.145 nan 8.240 nan 0.000 0.528 451 V N 2.738 122.830 119.914 0.297 0.000 2.439 451 V HA -0.270 3.887 4.120 0.062 0.000 0.253 451 V C 2.759 178.981 176.094 0.213 0.000 1.074 451 V CA 2.738 65.252 62.300 0.357 0.000 1.076 451 V CB -0.423 31.765 31.823 0.608 0.000 0.664 451 V HN 0.765 nan 8.190 nan 0.000 0.461 452 Q N -0.737 119.093 119.800 0.050 0.000 2.364 452 Q HA -0.244 4.133 4.340 0.062 0.000 0.209 452 Q C 1.740 177.566 176.000 -0.290 0.000 0.977 452 Q CA 1.806 57.422 55.803 -0.311 0.000 0.885 452 Q CB -0.534 28.075 28.738 -0.216 0.000 0.941 452 Q HN 0.603 nan 8.270 nan 0.000 0.464 453 E N 1.073 121.232 120.200 -0.068 0.000 2.418 453 E HA 0.054 4.441 4.350 0.062 0.000 0.197 453 E C 1.740 178.330 176.600 -0.016 0.000 1.026 453 E CA 0.258 56.644 56.400 -0.023 0.000 0.862 453 E CB -0.314 29.414 29.700 0.047 0.000 0.799 453 E HN 0.492 nan 8.360 nan 0.000 0.518 454 I N -0.390 120.177 120.570 -0.004 0.000 2.286 454 I HA -0.309 3.898 4.170 0.062 0.000 0.248 454 I C 2.376 178.502 176.117 0.014 0.000 1.115 454 I CA 1.161 62.501 61.300 0.066 0.000 1.392 454 I CB -0.389 37.750 38.000 0.230 0.000 1.065 454 I HN 0.105 nan 8.210 nan 0.000 0.418 455 S N 0.443 116.038 115.700 -0.174 0.000 2.372 455 S HA -0.259 4.248 4.470 0.062 0.000 0.227 455 S C 2.069 176.649 174.600 -0.033 0.000 1.044 455 S CA 2.543 60.643 58.200 -0.167 0.000 1.050 455 S CB -0.455 62.496 63.200 -0.415 0.000 0.901 455 S HN 0.495 nan 8.310 nan 0.000 0.447 456 T N 2.374 116.929 114.554 0.002 0.000 2.867 456 T HA -0.001 4.386 4.350 0.062 0.000 0.268 456 T C 1.839 176.633 174.700 0.155 0.000 1.057 456 T CA 1.600 63.777 62.100 0.128 0.000 1.136 456 T CB -0.330 68.638 68.868 0.165 0.000 0.874 456 T HN 0.463 nan 8.240 nan 0.000 0.466 457 M N 0.543 120.176 119.600 0.055 0.000 2.080 457 M HA -0.010 4.507 4.480 0.062 0.000 0.260 457 M C 2.240 178.556 176.300 0.027 0.000 1.068 457 M CA 1.730 57.029 55.300 -0.001 0.000 1.109 457 M CB -0.781 31.809 32.600 -0.018 0.000 1.342 457 M HN 0.162 nan 8.290 nan 0.000 0.405 458 I N -0.143 120.446 120.570 0.032 0.000 2.163 458 I HA -0.328 3.879 4.170 0.062 0.000 0.243 458 I C 2.779 178.902 176.117 0.010 0.000 1.085 458 I CA 1.485 62.800 61.300 0.024 0.000 1.347 458 I CB -0.518 37.500 38.000 0.030 0.000 1.044 458 I HN 0.303 nan 8.210 nan 0.000 0.408 459 R N 0.154 120.656 120.500 0.002 0.000 2.117 459 R HA -0.216 4.161 4.340 0.062 0.000 0.243 459 R C 1.644 177.813 176.300 -0.218 0.000 1.143 459 R CA 1.905 57.941 56.100 -0.107 0.000 0.968 459 R CB -0.228 30.021 30.300 -0.084 0.000 0.863 459 R HN 0.400 nan 8.270 nan 0.000 0.444 460 W N -0.427 120.866 121.300 -0.012 0.000 3.316 460 W HA 0.303 4.998 4.660 0.059 0.000 0.327 460 W C 0.901 177.391 176.519 -0.048 0.000 1.232 460 W CA 0.373 57.712 57.345 -0.010 0.000 1.805 460 W CB 0.669 30.108 29.460 -0.035 0.000 1.090 460 W HN 0.364 nan 8.180 nan 0.000 0.654 461 G N 1.438 110.298 108.800 0.100 0.000 2.198 461 G HA2 -0.321 3.676 3.960 0.062 0.000 0.260 461 G HA3 -0.321 3.676 3.960 0.062 0.000 0.260 461 G C 0.001 174.919 174.900 0.030 0.000 1.025 461 G CA -0.136 44.998 45.100 0.056 0.000 0.769 461 G HN 0.183 nan 8.290 nan 0.000 0.507 462 L N -1.250 119.968 121.223 -0.008 0.000 2.418 462 L HA 0.561 4.938 4.340 0.062 0.000 0.265 462 L C 0.884 177.716 176.870 -0.064 0.000 1.143 462 L CA -0.387 54.409 54.840 -0.073 0.000 0.809 462 L CB 0.974 42.915 42.059 -0.195 0.000 1.124 462 L HN 0.006 nan 8.230 nan 0.000 0.456 463 K N 1.553 121.910 120.400 -0.071 0.000 3.135 463 K HA 0.265 4.622 4.320 0.062 0.000 0.210 463 K C -2.419 174.105 176.600 -0.128 0.000 1.176 463 K CA -1.210 55.013 56.287 -0.107 0.000 1.064 463 K CB 0.027 32.464 32.500 -0.105 0.000 1.009 463 K HN 0.271 nan 8.250 nan 0.000 0.472 464 P HA -0.009 nan 4.420 nan 0.000 0.274 464 P C -0.761 176.474 177.300 -0.108 0.000 1.246 464 P CA -0.207 62.889 63.100 -0.006 0.000 0.795 464 P CB 0.514 32.221 31.700 0.011 0.000 1.006 465 Y N 0.393 120.653 120.300 -0.067 0.000 2.367 465 Y HA 0.315 4.901 4.550 0.061 0.000 0.342 465 Y C 0.543 176.355 175.900 -0.146 0.000 0.979 465 Y CA -0.283 57.725 58.100 -0.153 0.000 1.161 465 Y CB 0.481 38.912 38.460 -0.047 0.000 1.155 465 Y HN 0.031 nan 8.280 nan 0.000 0.503 466 L N 5.611 126.770 121.223 -0.107 0.000 2.314 466 L HA 0.362 4.739 4.340 0.062 0.000 0.275 466 L C -0.966 175.818 176.870 -0.143 0.000 1.068 466 L CA -0.407 54.395 54.840 -0.063 0.000 0.894 466 L CB -0.184 41.859 42.059 -0.027 0.000 1.275 466 L HN 0.483 nan 8.230 nan 0.000 0.432 467 F N 2.309 122.178 119.950 -0.136 0.000 2.471 467 F HA 0.219 4.783 4.527 0.061 0.000 0.365 467 F C 0.466 176.281 175.800 0.026 0.000 1.095 467 F CA -0.279 57.670 58.000 -0.085 0.000 1.174 467 F CB 0.872 39.729 39.000 -0.239 0.000 1.105 467 F HN 0.054 nan 8.300 nan 0.000 0.535 468 V N 5.807 125.816 119.914 0.159 0.000 2.347 468 V HA 0.255 4.412 4.120 0.062 0.000 0.280 468 V C -0.258 175.906 176.094 0.117 0.000 1.021 468 V CA -0.782 61.557 62.300 0.065 0.000 0.847 468 V CB 1.351 33.079 31.823 -0.157 0.000 0.990 468 V HN 0.359 nan 8.190 nan 0.000 0.444 469 L N 5.059 126.386 121.223 0.173 0.000 2.282 469 L HA 0.378 4.755 4.340 0.062 0.000 0.287 469 L C 0.510 177.455 176.870 0.125 0.000 1.075 469 L CA 0.223 55.179 54.840 0.192 0.000 0.839 469 L CB 0.274 42.492 42.059 0.265 0.000 1.219 469 L HN 0.535 nan 8.230 nan 0.000 0.434 470 N N 3.157 121.928 118.700 0.119 0.000 2.521 470 N HA 0.095 4.872 4.740 0.062 0.000 0.236 470 N C -0.032 175.540 175.510 0.102 0.000 1.067 470 N CA -0.155 52.971 53.050 0.127 0.000 0.939 470 N CB 0.339 38.934 38.487 0.179 0.000 1.201 470 N HN 0.524 nan 8.380 nan 0.000 0.511 471 N N 1.704 120.456 118.700 0.086 0.000 2.351 471 N HA 0.108 4.885 4.740 0.062 0.000 0.254 471 N C -0.577 174.953 175.510 0.034 0.000 1.241 471 N CA -0.457 52.630 53.050 0.061 0.000 0.883 471 N CB 0.077 38.605 38.487 0.068 0.000 1.202 471 N HN 0.285 nan 8.380 nan 0.000 0.512 472 D N -0.576 119.841 120.400 0.029 0.000 2.705 472 D HA -0.062 4.615 4.640 0.062 0.000 0.240 472 D C 0.523 176.788 176.300 -0.058 0.000 1.137 472 D CA 1.875 55.867 54.000 -0.013 0.000 0.677 472 D CB -1.205 39.588 40.800 -0.012 0.000 1.049 472 D HN 0.877 nan 8.370 nan 0.000 0.427 473 G N -0.497 108.259 108.800 -0.072 0.000 2.250 473 G HA2 0.036 4.033 3.960 0.062 0.000 0.252 473 G HA3 0.036 4.033 3.960 0.062 0.000 0.252 473 G C -1.272 173.618 174.900 -0.017 0.000 1.325 473 G CA -0.420 44.569 45.100 -0.184 0.000 1.091 473 G HN 0.195 nan 8.290 nan 0.000 0.476 474 Y N 2.164 122.474 120.300 0.017 0.000 2.802 474 Y HA 0.480 5.062 4.550 0.054 0.000 0.330 474 Y C 2.124 178.036 175.900 0.019 0.000 1.193 474 Y CA -0.082 58.035 58.100 0.028 0.000 1.427 474 Y CB 0.108 38.597 38.460 0.049 0.000 1.357 474 Y HN 0.475 nan 8.280 nan 0.000 0.501 475 T N 1.540 116.186 114.554 0.152 0.000 2.746 475 T HA -0.212 4.175 4.350 0.062 0.000 0.267 475 T C 2.167 176.889 174.700 0.037 0.000 1.039 475 T CA 1.452 63.596 62.100 0.074 0.000 1.142 475 T CB -0.136 68.765 68.868 0.055 0.000 0.866 475 T HN 0.692 nan 8.240 nan 0.000 0.444 476 I N 1.146 121.728 120.570 0.020 0.000 2.208 476 I HA -0.210 3.997 4.170 0.062 0.000 0.245 476 I C 2.340 178.441 176.117 -0.028 0.000 1.097 476 I CA 1.609 62.868 61.300 -0.068 0.000 1.363 476 I CB -0.063 37.874 38.000 -0.104 0.000 1.051 476 I HN 0.185 nan 8.210 nan 0.000 0.413 477 E N 0.769 121.004 120.200 0.058 0.000 2.106 477 E HA -0.205 4.182 4.350 0.062 0.000 0.192 477 E C 2.229 178.898 176.600 0.114 0.000 0.984 477 E CA 0.896 57.358 56.400 0.104 0.000 0.806 477 E CB -0.331 29.481 29.700 0.186 0.000 0.750 477 E HN 0.606 nan 8.360 nan 0.000 0.458 478 R N 0.540 121.094 120.500 0.091 0.000 2.105 478 R HA -0.062 4.315 4.340 0.062 0.000 0.239 478 R C 2.543 178.849 176.300 0.011 0.000 1.135 478 R CA 0.914 57.040 56.100 0.044 0.000 0.967 478 R CB -0.391 29.919 30.300 0.017 0.000 0.861 478 R HN 0.161 nan 8.270 nan 0.000 0.442 479 L N 0.142 121.359 121.223 -0.010 0.000 2.217 479 L HA -0.093 4.284 4.340 0.062 0.000 0.211 479 L C 2.174 179.035 176.870 -0.016 0.000 1.107 479 L CA 0.861 55.679 54.840 -0.037 0.000 0.783 479 L CB -0.240 41.765 42.059 -0.090 0.000 0.919 479 L HN 0.149 nan 8.230 nan 0.000 0.442 480 I N -1.787 118.792 120.570 0.016 0.000 2.206 480 I HA -0.119 4.088 4.170 0.062 0.000 0.239 480 I C 0.729 176.943 176.117 0.161 0.000 1.078 480 I CA 0.860 62.196 61.300 0.061 0.000 1.367 480 I CB 0.090 38.128 38.000 0.063 0.000 1.078 480 I HN 0.239 nan 8.210 nan 0.000 0.413 481 H N -0.922 118.183 119.070 0.059 0.000 3.140 481 H HA 0.419 5.011 4.556 0.060 0.000 0.336 481 H C -0.205 175.207 175.328 0.139 0.000 1.142 481 H CA -0.241 55.860 56.048 0.087 0.000 1.308 481 H CB 1.252 31.072 29.762 0.097 0.000 1.970 481 H HN 0.246 nan 8.280 nan 0.000 0.521 482 G N 3.546 112.141 108.800 -0.341 0.000 2.341 482 G HA2 -0.282 3.715 3.960 0.062 0.000 0.278 482 G HA3 -0.282 3.715 3.960 0.062 0.000 0.278 482 G C 0.866 175.668 174.900 -0.164 0.000 1.111 482 G CA 0.671 45.623 45.100 -0.247 0.000 0.982 482 G HN 0.855 nan 8.290 nan 0.000 0.502 483 E N -0.291 119.827 120.200 -0.137 0.000 2.136 483 E HA -0.246 4.141 4.350 0.062 0.000 0.202 483 E C 2.195 178.730 176.600 -0.109 0.000 1.019 483 E CA 2.303 58.646 56.400 -0.094 0.000 0.819 483 E CB -0.009 29.641 29.700 -0.084 0.000 0.739 483 E HN 0.937 nan 8.360 nan 0.000 0.458 484 T N -2.684 111.782 114.554 -0.146 0.000 3.252 484 T HA 0.596 4.982 4.350 0.062 0.000 0.286 484 T C 0.002 174.572 174.700 -0.217 0.000 1.013 484 T CA -0.083 61.929 62.100 -0.146 0.000 0.914 484 T CB 0.804 69.606 68.868 -0.110 0.000 1.131 484 T HN 0.287 nan 8.240 nan 0.000 0.529 485 A N 1.822 124.434 122.820 -0.347 0.000 2.477 485 A HA 0.319 4.676 4.320 0.062 0.000 0.246 485 A C 1.700 178.998 177.584 -0.477 0.000 1.078 485 A CA -0.385 51.303 52.037 -0.582 0.000 0.770 485 A CB 0.393 18.640 19.000 -1.254 0.000 1.011 485 A HN 0.420 nan 8.150 nan 0.000 0.494 486 Q N 2.074 121.678 119.800 -0.327 0.000 2.181 486 Q HA -0.244 4.133 4.340 0.062 0.000 0.205 486 Q C 1.400 177.340 176.000 -0.099 0.000 0.980 486 Q CA 2.647 58.353 55.803 -0.162 0.000 0.862 486 Q CB -0.375 28.319 28.738 -0.072 0.000 0.905 486 Q HN 1.039 nan 8.270 nan 0.000 0.429 487 Y N -0.490 119.825 120.300 0.025 0.000 2.483 487 Y HA 0.048 4.634 4.550 0.059 0.000 0.291 487 Y C 0.997 176.954 175.900 0.094 0.000 1.143 487 Y CA 0.905 59.043 58.100 0.064 0.000 1.289 487 Y CB -0.712 37.803 38.460 0.092 0.000 0.983 487 Y HN 0.066 nan 8.280 nan 0.000 0.556 488 N N -0.403 118.352 118.700 0.091 0.000 2.268 488 N HA 0.117 4.894 4.740 0.062 0.000 0.204 488 N C -0.699 174.676 175.510 -0.224 0.000 1.124 488 N CA 0.106 53.224 53.050 0.112 0.000 0.838 488 N CB -0.022 38.538 38.487 0.122 0.000 0.994 488 N HN 0.246 nan 8.380 nan 0.000 0.489 489 C N 0.906 120.058 119.300 -0.246 0.000 2.399 489 C HA 0.716 5.212 4.460 0.062 0.000 0.348 489 C C 0.463 175.243 174.990 -0.351 0.000 1.183 489 C CA -0.986 57.872 59.018 -0.266 0.000 2.023 489 C CB 0.796 28.444 27.740 -0.153 0.000 2.361 489 C HN 0.314 nan 8.230 nan 0.000 0.521 490 I N -0.097 120.287 120.570 -0.310 0.000 2.865 490 I HA 0.569 4.776 4.170 0.062 0.000 0.302 490 I C -0.751 175.272 176.117 -0.156 0.000 1.140 490 I CA -0.673 60.456 61.300 -0.285 0.000 1.021 490 I CB 1.502 39.273 38.000 -0.382 0.000 1.233 490 I HN 0.529 nan 8.210 nan 0.000 0.427 491 Q N 3.345 123.095 119.800 -0.083 0.000 2.300 491 Q HA 0.167 4.544 4.340 0.062 0.000 0.280 491 Q C -0.953 175.025 176.000 -0.037 0.000 1.033 491 Q CA 0.694 56.507 55.803 0.017 0.000 0.903 491 Q CB 0.289 29.136 28.738 0.181 0.000 1.195 491 Q HN 0.721 nan 8.270 nan 0.000 0.386 492 N N 4.145 122.862 118.700 0.027 0.000 2.470 492 N HA 0.176 4.953 4.740 0.062 0.000 0.268 492 N C -1.243 174.379 175.510 0.187 0.000 1.136 492 N CA -0.291 52.770 53.050 0.018 0.000 0.961 492 N CB 0.490 38.978 38.487 0.002 0.000 1.067 492 N HN 0.456 nan 8.380 nan 0.000 0.468 493 W N 0.660 121.825 121.300 -0.226 0.000 2.509 493 W HA 0.315 5.001 4.660 0.043 0.000 0.351 493 W C 0.121 176.378 176.519 -0.437 0.000 1.107 493 W CA -0.762 56.402 57.345 -0.302 0.000 1.264 493 W CB 0.507 29.801 29.460 -0.277 0.000 1.312 493 W HN 0.271 nan 8.180 nan 0.000 0.608 494 Q N 2.121 121.886 119.800 -0.060 0.000 2.566 494 Q HA 0.077 4.454 4.340 0.062 0.000 0.221 494 Q C 0.668 176.637 176.000 -0.052 0.000 1.195 494 Q CA -0.030 55.720 55.803 -0.088 0.000 0.967 494 Q CB -0.116 28.584 28.738 -0.063 0.000 1.337 494 Q HN 0.656 nan 8.270 nan 0.000 0.553 495 H N 0.677 119.817 119.070 0.117 0.000 2.456 495 H HA -0.066 4.526 4.556 0.060 0.000 0.296 495 H C 1.520 176.869 175.328 0.035 0.000 1.079 495 H CA 0.861 56.972 56.048 0.106 0.000 1.322 495 H CB 0.399 30.232 29.762 0.120 0.000 1.388 495 H HN 0.361 nan 8.280 nan 0.000 0.538 496 L N 0.463 121.758 121.223 0.120 0.000 2.376 496 L HA -0.091 4.285 4.340 0.062 0.000 0.219 496 L C 1.464 178.341 176.870 0.012 0.000 1.133 496 L CA 0.692 55.575 54.840 0.072 0.000 0.816 496 L CB 0.010 42.110 42.059 0.068 0.000 0.933 496 L HN 0.332 nan 8.230 nan 0.000 0.449 497 E N -0.154 120.022 120.200 -0.039 0.000 2.472 497 E HA 0.057 4.444 4.350 0.062 0.000 0.196 497 E C 2.246 178.703 176.600 -0.238 0.000 1.033 497 E CA 0.170 56.499 56.400 -0.118 0.000 0.886 497 E CB 0.249 29.878 29.700 -0.119 0.000 0.944 497 E HN 0.455 nan 8.360 nan 0.000 0.492 498 L N 0.307 121.392 121.223 -0.230 0.000 2.042 498 L HA -0.174 4.203 4.340 0.062 0.000 0.210 498 L C 2.388 178.971 176.870 -0.477 0.000 1.076 498 L CA 1.084 55.678 54.840 -0.410 0.000 0.749 498 L CB -0.425 41.535 42.059 -0.165 0.000 0.893 498 L HN 0.136 nan 8.230 nan 0.000 0.432 499 L N -0.492 120.530 121.223 -0.335 0.000 1.994 499 L HA -0.144 4.233 4.340 0.062 0.000 0.208 499 L C -0.172 176.386 176.870 -0.519 0.000 1.071 499 L CA 1.424 56.016 54.840 -0.414 0.000 0.745 499 L CB -1.788 39.935 42.059 -0.559 0.000 0.892 499 L HN 0.216 nan 8.230 nan 0.000 0.431 500 P HA -0.128 nan 4.420 nan 0.000 0.217 500 P C 1.577 178.744 177.300 -0.222 0.000 1.150 500 P CA 1.445 64.336 63.100 -0.348 0.000 0.832 500 P CB -0.192 31.400 31.700 -0.180 0.000 0.787 501 T N -0.690 113.682 114.554 -0.303 0.000 2.759 501 T HA -0.104 4.283 4.350 0.062 0.000 0.269 501 T C 0.875 175.469 174.700 -0.176 0.000 1.042 501 T CA 1.142 63.058 62.100 -0.306 0.000 1.140 501 T CB -0.692 67.879 68.868 -0.494 0.000 0.864 501 T HN -0.005 nan 8.240 nan 0.000 0.455 502 F N 0.658 120.543 119.950 -0.108 0.000 2.731 502 F HA 0.423 4.983 4.527 0.057 0.000 0.304 502 F C 1.868 177.621 175.800 -0.078 0.000 1.133 502 F CA -0.693 57.259 58.000 -0.081 0.000 1.380 502 F CB -0.785 38.175 39.000 -0.066 0.000 1.079 502 F HN 0.274 nan 8.300 nan 0.000 0.550 503 G N -0.115 108.714 108.800 0.047 0.000 2.157 503 G HA2 -0.126 3.871 3.960 0.062 0.000 0.239 503 G HA3 -0.126 3.871 3.960 0.062 0.000 0.239 503 G C 0.515 175.413 174.900 -0.003 0.000 0.982 503 G CA -0.187 44.923 45.100 0.017 0.000 0.650 503 G HN 0.648 nan 8.290 nan 0.000 0.527 504 A N -0.066 122.719 122.820 -0.059 0.000 2.548 504 A HA 0.539 4.896 4.320 0.062 0.000 0.247 504 A C 1.451 179.098 177.584 0.106 0.000 1.067 504 A CA 1.270 53.276 52.037 -0.052 0.000 0.757 504 A CB 0.382 19.197 19.000 -0.308 0.000 0.996 504 A HN 0.229 nan 8.150 nan 0.000 0.504 505 K N 1.083 121.588 120.400 0.175 0.000 2.262 505 K HA 0.072 4.429 4.320 0.062 0.000 0.200 505 K C -0.166 176.555 176.600 0.202 0.000 1.058 505 K CA 0.647 57.046 56.287 0.186 0.000 0.974 505 K CB 0.127 32.675 32.500 0.080 0.000 0.910 505 K HN 0.755 nan 8.250 nan 0.000 0.484 506 D N 0.538 121.045 120.400 0.178 0.000 2.441 506 D HA 0.256 4.933 4.640 0.062 0.000 0.231 506 D C -1.147 175.235 176.300 0.137 0.000 1.073 506 D CA -0.557 53.484 54.000 0.068 0.000 0.850 506 D CB 0.133 40.947 40.800 0.023 0.000 1.062 506 D HN 0.052 nan 8.370 nan 0.000 0.524 507 Y N -0.256 120.017 120.300 -0.045 0.000 2.732 507 Y HA 0.533 5.122 4.550 0.064 0.000 0.342 507 Y C -1.560 174.308 175.900 -0.053 0.000 1.203 507 Y CA -1.127 56.938 58.100 -0.059 0.000 1.092 507 Y CB 0.738 39.170 38.460 -0.046 0.000 1.345 507 Y HN 0.079 nan 8.280 nan 0.000 0.458 508 E N 1.128 121.346 120.200 0.030 0.000 2.288 508 E HA 0.833 5.220 4.350 0.062 0.000 0.268 508 E C -1.508 175.192 176.600 0.167 0.000 0.885 508 E CA -1.478 54.918 56.400 -0.008 0.000 0.767 508 E CB 2.471 32.160 29.700 -0.020 0.000 1.220 508 E HN 0.878 nan 8.360 nan 0.000 0.427 509 A N 1.765 124.669 122.820 0.141 0.000 2.414 509 A HA 0.590 4.947 4.320 0.062 0.000 0.286 509 A C -0.907 176.705 177.584 0.047 0.000 1.073 509 A CA -0.675 51.433 52.037 0.118 0.000 0.727 509 A CB 0.772 19.883 19.000 0.184 0.000 1.215 509 A HN 0.372 nan 8.150 nan 0.000 0.430 510 V N 0.009 119.923 119.914 0.001 0.000 2.789 510 V HA 0.818 4.975 4.120 0.062 0.000 0.311 510 V C -0.338 175.745 176.094 -0.019 0.000 1.073 510 V CA -1.021 61.262 62.300 -0.029 0.000 0.921 510 V CB 1.660 33.429 31.823 -0.090 0.000 1.009 510 V HN 1.032 nan 8.190 nan 0.000 0.426 511 R N 2.563 123.062 120.500 -0.001 0.000 2.407 511 R HA 0.842 5.219 4.340 0.062 0.000 0.303 511 R C -1.001 175.309 176.300 0.016 0.000 0.981 511 R CA -0.442 55.674 56.100 0.027 0.000 0.905 511 R CB 1.968 32.293 30.300 0.042 0.000 1.099 511 R HN 1.174 nan 8.270 nan 0.000 0.459 512 V N 1.239 121.185 119.914 0.053 0.000 2.531 512 V HA 0.500 4.657 4.120 0.062 0.000 0.301 512 V C -0.343 175.817 176.094 0.110 0.000 1.034 512 V CA -0.465 61.883 62.300 0.080 0.000 0.865 512 V CB 2.023 33.918 31.823 0.121 0.000 0.995 512 V HN 0.859 nan 8.190 nan 0.000 0.424 513 S N 2.275 118.015 115.700 0.066 0.000 2.554 513 S HA 0.237 4.744 4.470 0.062 0.000 0.227 513 S C 0.807 175.399 174.600 -0.013 0.000 1.050 513 S CA 0.540 58.759 58.200 0.032 0.000 0.927 513 S CB 0.547 63.754 63.200 0.011 0.000 0.859 513 S HN 1.145 nan 8.310 nan 0.000 0.494 514 T N -0.357 114.187 114.554 -0.016 0.000 2.916 514 T HA 0.416 4.803 4.350 0.062 0.000 0.292 514 T C 1.278 175.898 174.700 -0.134 0.000 1.064 514 T CA 0.030 62.069 62.100 -0.103 0.000 1.011 514 T CB 1.382 70.201 68.868 -0.082 0.000 1.152 514 T HN 0.042 nan 8.240 nan 0.000 0.510 515 T N -1.048 113.283 114.554 -0.372 0.000 2.759 515 T HA -0.001 4.386 4.350 0.062 0.000 0.269 515 T C 2.280 176.969 174.700 -0.017 0.000 1.042 515 T CA 1.567 63.353 62.100 -0.523 0.000 1.140 515 T CB -1.292 66.993 68.868 -0.971 0.000 0.864 515 T HN 0.910 nan 8.240 nan 0.000 0.455 516 G N 1.236 110.022 108.800 -0.024 0.000 2.422 516 G HA2 -0.121 3.876 3.960 0.062 0.000 0.218 516 G HA3 -0.121 3.876 3.960 0.062 0.000 0.218 516 G C 1.522 176.465 174.900 0.071 0.000 1.146 516 G CA 0.688 45.816 45.100 0.047 0.000 0.769 516 G HN 0.651 nan 8.290 nan 0.000 0.547 517 E N -0.714 119.520 120.200 0.057 0.000 2.072 517 E HA -0.088 4.299 4.350 0.062 0.000 0.190 517 E C 2.005 178.641 176.600 0.060 0.000 0.982 517 E CA 0.359 56.783 56.400 0.039 0.000 0.803 517 E CB -0.236 29.479 29.700 0.024 0.000 0.755 517 E HN 0.541 nan 8.360 nan 0.000 0.453 518 W N 2.796 124.097 121.300 0.002 0.000 2.315 518 W HA -0.254 4.442 4.660 0.060 0.000 0.323 518 W C 1.563 178.130 176.519 0.081 0.000 1.233 518 W CA 1.754 59.144 57.345 0.075 0.000 1.267 518 W CB -0.552 29.045 29.460 0.229 0.000 1.160 518 W HN 0.067 nan 8.180 nan 0.000 0.474 519 N N 0.642 119.604 118.700 0.436 0.000 2.104 519 N HA -0.201 4.576 4.740 0.062 0.000 0.190 519 N C 1.809 177.378 175.510 0.098 0.000 1.024 519 N CA 1.665 54.901 53.050 0.310 0.000 0.853 519 N CB -0.927 37.754 38.487 0.323 0.000 1.008 519 N HN 0.267 nan 8.380 nan 0.000 0.424 520 K N 0.518 120.946 120.400 0.046 0.000 2.074 520 K HA -0.149 4.208 4.320 0.062 0.000 0.209 520 K C 1.953 178.493 176.600 -0.100 0.000 1.048 520 K CA 0.969 57.249 56.287 -0.012 0.000 0.926 520 K CB -0.178 32.311 32.500 -0.019 0.000 0.713 520 K HN 0.057 nan 8.250 nan 0.000 0.444 521 L N 0.571 121.648 121.223 -0.244 0.000 2.049 521 L HA -0.104 4.272 4.340 0.062 0.000 0.203 521 L C 2.352 178.850 176.870 -0.620 0.000 1.074 521 L CA 2.310 56.839 54.840 -0.519 0.000 0.749 521 L CB -0.830 40.803 42.059 -0.709 0.000 0.907 521 L HN 0.292 nan 8.230 nan 0.000 0.439 522 T N -4.513 109.741 114.554 -0.499 0.000 3.023 522 T HA -0.093 4.294 4.350 0.062 0.000 0.266 522 T C 1.541 176.382 174.700 0.235 0.000 1.093 522 T CA 1.084 63.057 62.100 -0.211 0.000 1.129 522 T CB -1.068 67.558 68.868 -0.403 0.000 0.899 522 T HN 0.505 nan 8.240 nan 0.000 0.491 523 T N -0.697 113.943 114.554 0.144 0.000 3.129 523 T HA 0.095 4.482 4.350 0.062 0.000 0.251 523 T C 0.478 175.279 174.700 0.168 0.000 1.117 523 T CA -0.323 61.890 62.100 0.189 0.000 1.034 523 T CB -0.347 68.609 68.868 0.147 0.000 0.968 523 T HN 0.434 nan 8.240 nan 0.000 0.526 524 D N 1.499 121.998 120.400 0.166 0.000 2.348 524 D HA 0.064 4.741 4.640 0.062 0.000 0.253 524 D C 0.696 177.136 176.300 0.233 0.000 1.161 524 D CA -0.023 54.075 54.000 0.163 0.000 0.876 524 D CB 1.198 42.068 40.800 0.116 0.000 1.160 524 D HN 0.324 nan 8.370 nan 0.000 0.459 525 E N 2.858 123.153 120.200 0.159 0.000 2.106 525 E HA -0.151 4.236 4.350 0.062 0.000 0.192 525 E C 1.602 178.285 176.600 0.139 0.000 0.984 525 E CA 0.862 57.344 56.400 0.136 0.000 0.806 525 E CB 0.371 30.122 29.700 0.086 0.000 0.750 525 E HN 0.465 nan 8.360 nan 0.000 0.458 526 K N -0.116 120.367 120.400 0.137 0.000 2.057 526 K HA -0.139 4.218 4.320 0.062 0.000 0.206 526 K C 1.964 178.665 176.600 0.169 0.000 1.050 526 K CA 0.880 57.239 56.287 0.119 0.000 0.935 526 K CB -0.199 32.356 32.500 0.091 0.000 0.715 526 K HN 0.091 nan 8.250 nan 0.000 0.439 527 F N 2.570 122.583 119.950 0.105 0.000 2.126 527 F HA -0.229 4.335 4.527 0.061 0.000 0.299 527 F C 1.892 177.903 175.800 0.353 0.000 1.096 527 F CA 1.642 59.745 58.000 0.172 0.000 1.255 527 F CB -0.047 39.033 39.000 0.134 0.000 0.997 527 F HN 0.043 nan 8.300 nan 0.000 0.479 528 Q N -0.484 119.514 119.800 0.330 0.000 2.515 528 Q HA -0.095 4.282 4.340 0.062 0.000 0.212 528 Q C -0.136 175.924 176.000 0.101 0.000 0.970 528 Q CA 0.407 56.344 55.803 0.223 0.000 0.941 528 Q CB -0.261 28.581 28.738 0.173 0.000 0.998 528 Q HN 0.256 nan 8.270 nan 0.000 0.518 529 D N 1.530 121.988 120.400 0.098 0.000 2.232 529 D HA 0.009 4.686 4.640 0.062 0.000 0.242 529 D C -0.492 175.838 176.300 0.050 0.000 1.093 529 D CA -0.605 53.431 54.000 0.059 0.000 0.845 529 D CB 0.686 41.507 40.800 0.035 0.000 1.124 529 D HN 0.093 nan 8.370 nan 0.000 0.467 530 N N 2.162 120.901 118.700 0.065 0.000 3.178 530 N HA -0.028 4.749 4.740 0.062 0.000 0.300 530 N C 0.358 175.830 175.510 -0.064 0.000 1.242 530 N CA -0.244 52.805 53.050 -0.001 0.000 1.192 530 N CB -0.114 38.437 38.487 0.106 0.000 1.463 530 N HN 0.263 nan 8.380 nan 0.000 0.539 531 T N -2.260 112.238 114.554 -0.093 0.000 3.040 531 T HA 0.125 4.512 4.350 0.062 0.000 0.250 531 T C 0.682 175.333 174.700 -0.082 0.000 1.058 531 T CA -0.367 61.695 62.100 -0.064 0.000 0.988 531 T CB 0.280 69.122 68.868 -0.045 0.000 0.993 531 T HN 0.632 nan 8.240 nan 0.000 0.519 532 R N -0.245 120.170 120.500 -0.140 0.000 2.690 532 R HA 0.537 4.914 4.340 0.062 0.000 0.269 532 R C -1.585 174.595 176.300 -0.201 0.000 1.037 532 R CA -1.080 54.946 56.100 -0.124 0.000 0.877 532 R CB 0.676 30.923 30.300 -0.089 0.000 1.255 532 R HN 0.152 nan 8.270 nan 0.000 0.467 533 I N 2.216 122.716 120.570 -0.118 0.000 2.598 533 I HA 0.127 4.334 4.170 0.062 0.000 0.284 533 I C -0.360 175.683 176.117 -0.124 0.000 1.140 533 I CA 0.113 61.337 61.300 -0.127 0.000 1.420 533 I CB 0.274 38.249 38.000 -0.043 0.000 1.387 533 I HN 0.552 nan 8.210 nan 0.000 0.553 534 R N 6.964 127.324 120.500 -0.233 0.000 2.670 534 R HA 0.616 4.993 4.340 0.062 0.000 0.289 534 R C -1.382 174.833 176.300 -0.143 0.000 0.965 534 R CA -0.900 55.092 56.100 -0.179 0.000 0.899 534 R CB 2.308 32.424 30.300 -0.307 0.000 1.173 534 R HN 0.555 nan 8.270 nan 0.000 0.456 535 L N 3.392 124.572 121.223 -0.072 0.000 2.356 535 L HA 0.556 4.933 4.340 0.062 0.000 0.277 535 L C -1.478 175.318 176.870 -0.124 0.000 0.996 535 L CA -0.800 53.985 54.840 -0.092 0.000 0.822 535 L CB 1.326 43.377 42.059 -0.014 0.000 1.256 535 L HN 0.528 nan 8.230 nan 0.000 0.413 536 I N 4.500 124.924 120.570 -0.244 0.000 2.355 536 I HA 0.336 4.543 4.170 0.062 0.000 0.288 536 I C -0.135 175.955 176.117 -0.045 0.000 0.999 536 I CA -0.121 61.042 61.300 -0.228 0.000 1.163 536 I CB 1.652 39.310 38.000 -0.569 0.000 1.316 536 I HN 0.541 nan 8.210 nan 0.000 0.454 537 E N 6.162 126.377 120.200 0.026 0.000 2.115 537 E HA 0.420 4.807 4.350 0.062 0.000 0.282 537 E C -1.302 175.379 176.600 0.135 0.000 0.987 537 E CA -0.491 55.963 56.400 0.089 0.000 0.797 537 E CB 1.104 30.886 29.700 0.136 0.000 1.086 537 E HN 0.398 nan 8.360 nan 0.000 0.397 538 V N 6.391 126.418 119.914 0.187 0.000 2.333 538 V HA 0.219 4.376 4.120 0.062 0.000 0.274 538 V C 0.185 176.379 176.094 0.167 0.000 1.028 538 V CA -0.641 61.802 62.300 0.239 0.000 0.851 538 V CB 1.041 33.083 31.823 0.365 0.000 1.000 538 V HN 0.734 nan 8.190 nan 0.000 0.456 539 M N 6.868 126.546 119.600 0.131 0.000 2.120 539 M HA 0.566 5.083 4.480 0.062 0.000 0.354 539 M C -0.710 175.628 176.300 0.062 0.000 1.287 539 M CA 0.067 55.422 55.300 0.091 0.000 1.103 539 M CB 0.635 33.276 32.600 0.068 0.000 1.623 539 M HN 0.415 nan 8.290 nan 0.000 0.471 540 L N 4.323 125.579 121.223 0.056 0.000 2.393 540 L HA 0.613 4.990 4.340 0.062 0.000 0.260 540 L C -2.292 174.593 176.870 0.025 0.000 1.002 540 L CA -1.958 52.902 54.840 0.032 0.000 0.818 540 L CB 2.623 44.709 42.059 0.044 0.000 1.369 540 L HN 0.417 nan 8.230 nan 0.000 0.412 541 P HA 0.142 nan 4.420 nan 0.000 0.272 541 P C 0.320 177.628 177.300 0.013 0.000 1.223 541 P CA -0.263 62.840 63.100 0.005 0.000 0.784 541 P CB 0.664 32.361 31.700 -0.005 0.000 0.923 542 T N 0.728 115.286 114.554 0.006 0.000 2.684 542 T HA -0.108 4.279 4.350 0.062 0.000 0.267 542 T C 1.379 176.082 174.700 0.005 0.000 1.036 542 T CA 1.507 63.610 62.100 0.005 0.000 1.148 542 T CB -0.335 68.527 68.868 -0.010 0.000 0.863 542 T HN 0.340 nan 8.240 nan 0.000 0.436 543 M N 1.185 120.783 119.600 -0.003 0.000 2.453 543 M HA 0.297 4.813 4.480 0.062 0.000 0.239 543 M C -0.002 176.296 176.300 -0.004 0.000 1.151 543 M CA -0.582 54.714 55.300 -0.008 0.000 0.989 543 M CB -0.774 31.816 32.600 -0.018 0.000 1.548 543 M HN 0.087 nan 8.290 nan 0.000 0.479 544 D N 1.728 122.133 120.400 0.008 0.000 2.351 544 D HA 0.551 5.228 4.640 0.062 0.000 0.251 544 D C -0.849 175.470 176.300 0.033 0.000 1.137 544 D CA 0.204 54.214 54.000 0.016 0.000 0.879 544 D CB 0.971 41.781 40.800 0.018 0.000 1.181 544 D HN 0.303 nan 8.370 nan 0.000 0.448 545 A N 3.560 126.398 122.820 0.031 0.000 2.604 545 A HA 0.618 4.975 4.320 0.062 0.000 0.295 545 A C -2.818 174.789 177.584 0.038 0.000 1.067 545 A CA -1.258 50.796 52.037 0.027 0.000 0.683 545 A CB 1.305 20.278 19.000 -0.046 0.000 1.281 545 A HN 0.476 nan 8.150 nan 0.000 0.407 546 P HA 0.241 nan 4.420 nan 0.000 0.274 546 P C 0.986 178.276 177.300 -0.018 0.000 1.231 546 P CA 0.168 63.299 63.100 0.053 0.000 0.790 546 P CB 1.148 32.882 31.700 0.056 0.000 0.951 547 S N 1.492 117.186 115.700 -0.010 0.000 2.428 547 S HA -0.161 4.346 4.470 0.062 0.000 0.230 547 S C 1.474 176.043 174.600 -0.052 0.000 1.014 547 S CA 0.976 59.157 58.200 -0.031 0.000 0.957 547 S CB -1.224 61.966 63.200 -0.016 0.000 0.784 547 S HN 0.548 nan 8.310 nan 0.000 0.499 548 N N 2.400 121.078 118.700 -0.038 0.000 2.205 548 N HA -0.125 4.652 4.740 0.062 0.000 0.186 548 N C 1.616 177.063 175.510 -0.104 0.000 1.015 548 N CA 1.452 54.486 53.050 -0.028 0.000 0.862 548 N CB -0.906 37.599 38.487 0.029 0.000 0.986 548 N HN 0.502 nan 8.380 nan 0.000 0.429 549 L N 0.539 121.624 121.223 -0.229 0.000 2.209 549 L HA 0.136 4.513 4.340 0.062 0.000 0.207 549 L C 2.086 178.713 176.870 -0.404 0.000 1.094 549 L CA 0.742 55.207 54.840 -0.625 0.000 0.790 549 L CB -0.528 41.045 42.059 -0.810 0.000 0.932 549 L HN -0.029 nan 8.230 nan 0.000 0.447 550 V N 0.976 120.754 119.914 -0.227 0.000 2.255 550 V HA -0.326 3.831 4.120 0.062 0.000 0.247 550 V C 2.688 178.703 176.094 -0.131 0.000 1.051 550 V CA 2.321 64.530 62.300 -0.151 0.000 1.018 550 V CB -1.004 30.765 31.823 -0.091 0.000 0.641 550 V HN 0.511 nan 8.190 nan 0.000 0.445 551 K N 0.329 120.662 120.400 -0.112 0.000 2.025 551 K HA -0.255 4.102 4.320 0.062 0.000 0.207 551 K C 2.164 178.710 176.600 -0.090 0.000 1.049 551 K CA 1.781 58.018 56.287 -0.082 0.000 0.933 551 K CB -0.472 31.994 32.500 -0.057 0.000 0.714 551 K HN 0.440 nan 8.250 nan 0.000 0.438 552 Q N 1.597 121.321 119.800 -0.128 0.000 2.096 552 Q HA -0.108 4.269 4.340 0.062 0.000 0.204 552 Q C 2.080 177.998 176.000 -0.137 0.000 0.982 552 Q CA 2.027 57.758 55.803 -0.119 0.000 0.850 552 Q CB -0.439 28.212 28.738 -0.145 0.000 0.901 552 Q HN 0.361 nan 8.270 nan 0.000 0.422 553 A N 0.096 122.782 122.820 -0.223 0.000 1.940 553 A HA -0.285 4.072 4.320 0.062 0.000 0.219 553 A C 2.028 179.578 177.584 -0.058 0.000 1.176 553 A CA 1.856 53.797 52.037 -0.160 0.000 0.631 553 A CB -0.613 18.279 19.000 -0.180 0.000 0.814 553 A HN 0.612 nan 8.150 nan 0.000 0.446 554 Q N -1.073 118.694 119.800 -0.055 0.000 2.123 554 Q HA -0.072 4.305 4.340 0.062 0.000 0.199 554 Q C 1.900 177.899 176.000 -0.001 0.000 0.966 554 Q CA 0.969 56.761 55.803 -0.019 0.000 0.845 554 Q CB -0.211 28.513 28.738 -0.024 0.000 0.907 554 Q HN 0.489 nan 8.270 nan 0.000 0.439 555 L N 0.144 121.366 121.223 -0.003 0.000 2.027 555 L HA -0.134 4.243 4.340 0.062 0.000 0.206 555 L C 2.307 179.198 176.870 0.036 0.000 1.074 555 L CA 1.794 56.643 54.840 0.016 0.000 0.745 555 L CB -1.569 40.496 42.059 0.011 0.000 0.898 555 L HN 0.206 nan 8.230 nan 0.000 0.433 556 T N 0.265 114.852 114.554 0.056 0.000 2.652 556 T HA -0.229 4.158 4.350 0.062 0.000 0.267 556 T C 2.013 176.743 174.700 0.051 0.000 1.039 556 T CA 1.628 63.780 62.100 0.087 0.000 1.153 556 T CB -0.432 68.537 68.868 0.169 0.000 0.863 556 T HN 0.413 nan 8.240 nan 0.000 0.428 557 A N 1.645 124.488 122.820 0.038 0.000 1.909 557 A HA -0.163 4.194 4.320 0.062 0.000 0.221 557 A C 2.617 180.211 177.584 0.016 0.000 1.223 557 A CA 2.638 54.691 52.037 0.027 0.000 0.658 557 A CB -1.309 17.717 19.000 0.043 0.000 0.831 557 A HN 0.588 nan 8.150 nan 0.000 0.462 558 A N -1.873 120.960 122.820 0.022 0.000 1.897 558 A HA 0.018 4.375 4.320 0.062 0.000 0.215 558 A C 2.284 179.881 177.584 0.021 0.000 1.181 558 A CA 2.118 54.167 52.037 0.020 0.000 0.620 558 A CB -1.205 17.808 19.000 0.021 0.000 0.821 558 A HN 0.474 nan 8.150 nan 0.000 0.443 559 T N 1.365 115.938 114.554 0.033 0.000 2.720 559 T HA -0.160 4.227 4.350 0.062 0.000 0.268 559 T C 1.703 176.415 174.700 0.019 0.000 1.037 559 T CA 1.687 63.811 62.100 0.040 0.000 1.144 559 T CB -0.438 68.469 68.868 0.066 0.000 0.864 559 T HN 0.537 nan 8.240 nan 0.000 0.444 560 N N 1.460 120.164 118.700 0.007 0.000 2.270 560 N HA 0.079 4.856 4.740 0.062 0.000 0.181 560 N C 2.019 177.514 175.510 -0.025 0.000 1.016 560 N CA 1.069 54.111 53.050 -0.014 0.000 0.870 560 N CB -0.521 37.949 38.487 -0.028 0.000 0.979 560 N HN 0.451 nan 8.380 nan 0.000 0.431 561 A N 1.646 124.453 122.820 -0.022 0.000 1.929 561 A HA -0.104 4.253 4.320 0.062 0.000 0.216 561 A C 0.960 178.537 177.584 -0.012 0.000 1.176 561 A CA 0.462 52.485 52.037 -0.023 0.000 0.628 561 A CB -0.508 18.481 19.000 -0.018 0.000 0.816 561 A HN 0.481 nan 8.150 nan 0.000 0.444 562 K N 1.275 121.673 120.400 -0.003 0.000 2.448 562 K HA 0.143 4.500 4.320 0.062 0.000 0.278 562 K C -0.500 176.097 176.600 -0.005 0.000 1.009 562 K CA 0.153 56.439 56.287 -0.001 0.000 0.995 562 K CB 0.146 32.649 32.500 0.005 0.000 0.917 562 K HN 0.396 nan 8.250 nan 0.000 0.481 563 N N 0.000 118.697 118.700 -0.005 0.000 1.763 563 N HA 0.000 4.777 4.740 0.062 0.000 0.220 563 N CA 0.000 53.046 53.050 -0.007 0.000 0.885 563 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 563 N HN 0.000 nan 8.380 nan 0.000 0.667