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 3dpm_1_B DATA FIRST_RESID 33 DATA SEQUENCE SLVCKNALQD LSFLEHLLQV KYAPKTWKEQ YLGWDLVQSS VSAQQKLRTQ DATA SEQUENCE ENPSTSFCQQ VLADFIGGLN DFHAGVTFFA IESAYLPYTV QKSSDGRFYF DATA SEQUENCE VDIMTFSSEI RVGDELLEVD GAPVQDVLAT LYGSNHKGTA AEESAALRTL DATA SEQUENCE FSRMASLGHK VPSGRTTLKI RRPFGTTREV RVKWRYVPEG VGDLATIAPS DATA SEQUENCE IRAPQLQXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XGYNIGSTDG FLPVIGPVIW ESEGLFRAYI SSVTDGDGKS HKVGFLRIPT DATA SEQUENCE YSWQDMEDFD PSGPPPWEEF AKIIQVFSSN TEALIIDQTN NPGGSVLYLY DATA SEQUENCE ALLSMLTDRP LELPKHRMIL TQDEVVDALD WLTLLENVDT NVESRLALGD DATA SEQUENCE NMEGYTVDLQ VAEYLKSFGR QVLNCWSKGD IELSTPIPLF GFEKIHPHPR DATA SEQUENCE VQYSKPICVL INEQDFSCAD FFPVVLKDND RALIVGTRTA GAGGFVFNVQ DATA SEQUENCE FPNRTGIKTC SLTGSLAVRE HGAFIENIGV EPHIDLPFTA NDIRYKGYSE DATA SEQUENCE YLDKVKKLVC QLINND 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 33 S HA 0.000 nan 4.470 nan 0.000 0.327 33 S C 0.000 174.607 174.600 0.012 0.000 1.055 33 S CA 0.000 58.203 58.200 0.004 0.000 1.107 33 S CB 0.000 63.201 63.200 0.002 0.000 0.593 34 L N 6.023 127.254 121.223 0.012 0.000 2.012 34 L HA 0.081 4.421 4.340 0.001 0.000 0.210 34 L C 2.093 178.980 176.870 0.027 0.000 1.073 34 L CA 2.403 57.254 54.840 0.018 0.000 0.748 34 L CB -0.807 41.261 42.059 0.015 0.000 0.891 34 L HN 0.668 nan 8.230 nan 0.000 0.431 35 V N -0.914 119.017 119.914 0.029 0.000 2.332 35 V HA -0.362 3.759 4.120 0.001 0.000 0.248 35 V C 2.813 178.938 176.094 0.052 0.000 1.055 35 V CA 1.858 64.182 62.300 0.041 0.000 1.038 35 V CB -0.731 31.116 31.823 0.040 0.000 0.651 35 V HN 0.820 nan 8.190 nan 0.000 0.450 36 C N 0.130 119.457 119.300 0.045 0.000 2.429 36 C HA -0.156 4.305 4.460 0.001 0.000 0.277 36 C C 2.816 177.833 174.990 0.045 0.000 1.262 36 C CA 1.356 60.405 59.018 0.051 0.000 1.733 36 C CB -0.994 26.768 27.740 0.036 0.000 2.010 36 C HN 0.564 nan 8.230 nan 0.000 0.483 37 K N 0.518 120.939 120.400 0.034 0.000 2.057 37 K HA -0.104 4.217 4.320 0.001 0.000 0.207 37 K C 1.861 178.486 176.600 0.042 0.000 1.049 37 K CA 1.652 57.958 56.287 0.031 0.000 0.931 37 K CB -0.301 32.213 32.500 0.023 0.000 0.714 37 K HN 0.542 nan 8.250 nan 0.000 0.440 38 N N 1.108 119.838 118.700 0.050 0.000 2.120 38 N HA -0.154 4.586 4.740 0.001 0.000 0.188 38 N C 1.799 177.362 175.510 0.088 0.000 1.024 38 N CA 1.473 54.565 53.050 0.068 0.000 0.852 38 N CB -0.299 38.231 38.487 0.072 0.000 1.003 38 N HN 0.186 nan 8.380 nan 0.000 0.424 39 A N 1.179 124.048 122.820 0.082 0.000 1.933 39 A HA -0.027 4.294 4.320 0.001 0.000 0.218 39 A C 2.409 180.033 177.584 0.066 0.000 1.175 39 A CA 0.838 52.927 52.037 0.088 0.000 0.628 39 A CB -0.629 18.418 19.000 0.078 0.000 0.814 39 A HN 0.197 nan 8.150 nan 0.000 0.444 40 L N -1.106 120.144 121.223 0.046 0.000 2.093 40 L HA -0.162 4.179 4.340 0.001 0.000 0.208 40 L C 2.866 179.753 176.870 0.028 0.000 1.085 40 L CA 1.170 56.022 54.840 0.020 0.000 0.755 40 L CB -0.359 41.709 42.059 0.015 0.000 0.904 40 L HN 0.391 nan 8.230 nan 0.000 0.435 41 Q N 0.075 119.903 119.800 0.047 0.000 2.123 41 Q HA -0.188 4.153 4.340 0.001 0.000 0.199 41 Q C 1.620 177.675 176.000 0.091 0.000 0.966 41 Q CA 1.484 57.317 55.803 0.051 0.000 0.845 41 Q CB -0.017 28.746 28.738 0.042 0.000 0.907 41 Q HN 0.505 nan 8.270 nan 0.000 0.439 42 D N 0.239 120.724 120.400 0.141 0.000 2.234 42 D HA -0.091 4.550 4.640 0.001 0.000 0.205 42 D C 1.957 178.384 176.300 0.211 0.000 0.962 42 D CA 0.197 54.346 54.000 0.248 0.000 0.855 42 D CB 0.101 41.113 40.800 0.353 0.000 0.951 42 D HN 0.229 nan 8.370 nan 0.000 0.500 43 L N 1.386 122.666 121.223 0.096 0.000 2.046 43 L HA -0.187 4.154 4.340 0.001 0.000 0.208 43 L C 2.340 179.193 176.870 -0.029 0.000 1.077 43 L CA 1.402 56.223 54.840 -0.032 0.000 0.747 43 L CB -0.240 41.731 42.059 -0.147 0.000 0.896 43 L HN 0.046 nan 8.230 nan 0.000 0.432 44 S N -0.904 114.809 115.700 0.022 0.000 2.447 44 S HA -0.220 4.251 4.470 0.001 0.000 0.233 44 S C 1.780 176.463 174.600 0.139 0.000 1.006 44 S CA 0.858 59.088 58.200 0.050 0.000 0.957 44 S CB -0.710 62.515 63.200 0.041 0.000 0.773 44 S HN 0.462 nan 8.310 nan 0.000 0.507 45 F N 2.405 122.339 119.950 -0.027 0.000 2.187 45 F HA 0.291 4.819 4.527 0.001 0.000 0.295 45 F C 1.812 177.632 175.800 0.033 0.000 1.091 45 F CA 0.401 58.362 58.000 -0.064 0.000 1.308 45 F CB -0.473 38.343 39.000 -0.306 0.000 1.030 45 F HN 0.113 nan 8.300 nan 0.000 0.487 46 L N 0.091 121.303 121.223 -0.018 0.000 2.131 46 L HA -0.195 4.146 4.340 0.001 0.000 0.210 46 L C 2.467 179.391 176.870 0.091 0.000 1.092 46 L CA 1.818 56.660 54.840 0.003 0.000 0.759 46 L CB -0.785 41.408 42.059 0.224 0.000 0.903 46 L HN 0.251 nan 8.230 nan 0.000 0.435 47 E N -0.375 119.914 120.200 0.150 0.000 2.072 47 E HA -0.289 4.062 4.350 0.001 0.000 0.191 47 E C 2.219 178.897 176.600 0.130 0.000 0.985 47 E CA 1.086 57.612 56.400 0.211 0.000 0.801 47 E CB -0.107 29.670 29.700 0.128 0.000 0.750 47 E HN 0.528 nan 8.360 nan 0.000 0.452 48 H N 0.858 119.914 119.070 -0.024 0.000 2.357 48 H HA -0.098 4.459 4.556 0.001 0.000 0.301 48 H C 2.227 177.501 175.328 -0.088 0.000 1.082 48 H CA 1.486 57.507 56.048 -0.044 0.000 1.342 48 H CB -0.028 29.713 29.762 -0.035 0.000 1.389 48 H HN 0.231 nan 8.280 nan 0.000 0.511 49 L N 0.638 121.668 121.223 -0.322 0.000 2.042 49 L HA -0.216 4.125 4.340 0.001 0.000 0.210 49 L C 2.863 179.678 176.870 -0.091 0.000 1.076 49 L CA 0.850 55.520 54.840 -0.283 0.000 0.749 49 L CB -0.427 41.476 42.059 -0.261 0.000 0.893 49 L HN 0.272 nan 8.230 nan 0.000 0.432 50 L N -0.766 120.437 121.223 -0.034 0.000 2.265 50 L HA -0.212 4.129 4.340 0.001 0.000 0.215 50 L C 2.188 179.133 176.870 0.125 0.000 1.117 50 L CA 1.064 55.936 54.840 0.054 0.000 0.782 50 L CB -0.389 41.700 42.059 0.050 0.000 0.914 50 L HN 0.388 nan 8.230 nan 0.000 0.441 51 Q N -1.281 118.534 119.800 0.025 0.000 2.360 51 Q HA 0.029 4.369 4.340 0.001 0.000 0.202 51 Q C 1.651 177.629 176.000 -0.036 0.000 0.915 51 Q CA 0.094 55.912 55.803 0.025 0.000 0.943 51 Q CB 0.767 29.518 28.738 0.021 0.000 1.064 51 Q HN 0.372 nan 8.270 nan 0.000 0.511 52 V N -0.534 119.325 119.914 -0.092 0.000 2.911 52 V HA 0.091 4.212 4.120 0.001 0.000 0.237 52 V C 1.187 177.285 176.094 0.007 0.000 1.156 52 V CA 0.565 62.814 62.300 -0.085 0.000 1.180 52 V CB 0.463 32.161 31.823 -0.207 0.000 0.932 52 V HN -0.043 nan 8.190 nan 0.000 0.483 53 K N -0.285 120.161 120.400 0.078 0.000 2.676 53 K HA 0.257 4.578 4.320 0.001 0.000 0.205 53 K C -1.061 175.741 176.600 0.336 0.000 1.084 53 K CA -0.266 56.106 56.287 0.142 0.000 1.057 53 K CB 0.868 33.365 32.500 -0.005 0.000 0.791 53 K HN 0.399 nan 8.250 nan 0.000 0.484 54 Y N 1.109 121.473 120.300 0.106 0.000 2.717 54 Y HA 0.270 4.820 4.550 0.001 0.000 0.329 54 Y C 1.101 177.009 175.900 0.013 0.000 1.017 54 Y CA -0.812 57.321 58.100 0.055 0.000 1.275 54 Y CB 0.563 39.018 38.460 -0.009 0.000 1.109 54 Y HN 0.176 nan 8.280 nan 0.000 0.511 55 A N 6.618 129.240 122.820 -0.330 0.000 1.917 55 A HA -0.104 4.217 4.320 0.001 0.000 0.219 55 A C -0.616 176.739 177.584 -0.382 0.000 1.182 55 A CA 1.474 53.335 52.037 -0.293 0.000 0.633 55 A CB -1.457 17.385 19.000 -0.263 0.000 0.819 55 A HN 0.662 nan 8.150 nan 0.000 0.448 56 P HA 0.010 nan 4.420 nan 0.000 0.253 56 P C 0.864 178.057 177.300 -0.178 0.000 1.281 56 P CA 0.634 63.468 63.100 -0.443 0.000 0.792 56 P CB 0.007 31.428 31.700 -0.466 0.000 1.193 57 K N 0.932 121.282 120.400 -0.082 0.000 2.020 57 K HA -0.140 4.181 4.320 0.001 0.000 0.212 57 K C 1.713 178.431 176.600 0.197 0.000 1.050 57 K CA 2.264 58.688 56.287 0.228 0.000 0.929 57 K CB -0.732 31.955 32.500 0.312 0.000 0.714 57 K HN -0.031 nan 8.250 nan 0.000 0.443 58 T N 0.511 115.140 114.554 0.125 0.000 2.759 58 T HA -0.194 4.156 4.350 0.001 0.000 0.269 58 T C 1.212 175.988 174.700 0.127 0.000 1.042 58 T CA 1.327 63.499 62.100 0.120 0.000 1.140 58 T CB -0.374 68.546 68.868 0.087 0.000 0.864 58 T HN 0.503 nan 8.240 nan 0.000 0.455 59 W N 2.223 123.448 121.300 -0.125 0.000 2.381 59 W HA -0.119 4.541 4.660 0.001 0.000 0.301 59 W C 1.578 178.085 176.519 -0.020 0.000 1.205 59 W CA 0.763 58.001 57.345 -0.179 0.000 1.285 59 W CB -0.070 29.137 29.460 -0.422 0.000 1.133 59 W HN 0.092 nan 8.180 nan 0.000 0.521 60 K N 0.977 121.345 120.400 -0.054 0.000 2.097 60 K HA -0.159 4.162 4.320 0.001 0.000 0.205 60 K C 1.656 178.287 176.600 0.052 0.000 1.050 60 K CA 1.790 58.021 56.287 -0.093 0.000 0.938 60 K CB -0.700 31.731 32.500 -0.116 0.000 0.718 60 K HN 0.422 nan 8.250 nan 0.000 0.442 61 E N 0.830 121.130 120.200 0.167 0.000 2.106 61 E HA -0.163 4.187 4.350 0.001 0.000 0.192 61 E C 2.190 178.801 176.600 0.019 0.000 0.984 61 E CA 0.908 57.407 56.400 0.166 0.000 0.806 61 E CB 0.004 29.803 29.700 0.164 0.000 0.750 61 E HN 0.369 nan 8.360 nan 0.000 0.458 62 Q N -0.552 119.218 119.800 -0.050 0.000 2.123 62 Q HA -0.093 4.248 4.340 0.001 0.000 0.196 62 Q C 1.807 177.672 176.000 -0.224 0.000 0.958 62 Q CA 0.805 56.549 55.803 -0.100 0.000 0.841 62 Q CB 0.025 28.738 28.738 -0.042 0.000 0.915 62 Q HN 0.306 nan 8.270 nan 0.000 0.455 63 Y N 0.634 120.578 120.300 -0.594 0.000 2.206 63 Y HA -0.053 4.498 4.550 0.001 0.000 0.292 63 Y C 1.589 177.255 175.900 -0.389 0.000 1.123 63 Y CA 1.212 58.879 58.100 -0.723 0.000 1.142 63 Y CB 0.198 37.750 38.460 -1.515 0.000 1.006 63 Y HN -0.045 nan 8.280 nan 0.000 0.518 64 L N -1.307 119.753 121.223 -0.273 0.000 2.463 64 L HA 0.303 4.644 4.340 0.001 0.000 0.219 64 L C 1.605 178.420 176.870 -0.092 0.000 1.088 64 L CA 0.634 55.360 54.840 -0.190 0.000 0.849 64 L CB -0.226 41.824 42.059 -0.016 0.000 1.012 64 L HN 0.388 nan 8.230 nan 0.000 0.468 65 G N -0.221 108.551 108.800 -0.048 0.000 2.137 65 G HA2 -0.302 3.659 3.960 0.001 0.000 0.237 65 G HA3 -0.302 3.659 3.960 0.001 0.000 0.237 65 G C -0.217 174.716 174.900 0.054 0.000 1.002 65 G CA -0.165 44.924 45.100 -0.018 0.000 0.702 65 G HN 0.329 nan 8.290 nan 0.000 0.515 66 W N 1.238 122.488 121.300 -0.082 0.000 2.216 66 W HA 0.532 5.193 4.660 0.001 0.000 0.326 66 W C -0.009 176.489 176.519 -0.035 0.000 1.319 66 W CA 0.165 57.475 57.345 -0.058 0.000 1.213 66 W CB 0.815 30.238 29.460 -0.063 0.000 1.171 66 W HN 0.235 nan 8.180 nan 0.000 0.557 67 D N 5.361 125.303 120.400 -0.763 0.000 2.542 67 D HA 0.067 4.707 4.640 0.001 0.000 0.252 67 D C 0.558 176.187 176.300 -1.117 0.000 1.222 67 D CA -0.603 52.970 54.000 -0.712 0.000 0.895 67 D CB 1.211 41.805 40.800 -0.343 0.000 1.207 67 D HN 0.323 nan 8.370 nan 0.000 0.558 68 L N 4.455 124.937 121.223 -1.234 0.000 1.997 68 L HA -0.152 4.188 4.340 0.001 0.000 0.216 68 L C 1.481 178.166 176.870 -0.308 0.000 1.074 68 L CA 1.924 56.246 54.840 -0.863 0.000 0.763 68 L CB -0.601 41.248 42.059 -0.350 0.000 0.890 68 L HN 0.514 nan 8.230 nan 0.000 0.434 69 V N 0.146 119.925 119.914 -0.224 0.000 2.261 69 V HA -0.327 3.793 4.120 0.001 0.000 0.246 69 V C 2.648 178.681 176.094 -0.101 0.000 1.047 69 V CA 2.135 64.368 62.300 -0.112 0.000 1.015 69 V CB -0.996 30.774 31.823 -0.089 0.000 0.642 69 V HN 0.736 nan 8.190 nan 0.000 0.446 70 Q N 0.172 119.887 119.800 -0.142 0.000 2.030 70 Q HA -0.263 4.078 4.340 0.001 0.000 0.204 70 Q C 2.454 178.418 176.000 -0.061 0.000 0.986 70 Q CA 2.655 58.398 55.803 -0.100 0.000 0.843 70 Q CB -0.523 28.144 28.738 -0.119 0.000 0.904 70 Q HN 0.550 nan 8.270 nan 0.000 0.420 71 S N -0.049 115.592 115.700 -0.098 0.000 2.370 71 S HA -0.168 4.303 4.470 0.001 0.000 0.226 71 S C 2.082 176.817 174.600 0.226 0.000 1.033 71 S CA 1.707 59.946 58.200 0.064 0.000 1.011 71 S CB -0.431 62.769 63.200 0.000 0.000 0.852 71 S HN 0.576 nan 8.310 nan 0.000 0.457 72 S N -0.040 115.763 115.700 0.171 0.000 2.356 72 S HA -0.061 4.410 4.470 0.001 0.000 0.223 72 S C 1.842 176.394 174.600 -0.080 0.000 1.032 72 S CA 1.490 59.668 58.200 -0.037 0.000 1.005 72 S CB -0.498 62.668 63.200 -0.057 0.000 0.867 72 S HN 0.384 nan 8.310 nan 0.000 0.449 73 V N 1.312 121.204 119.914 -0.037 0.000 2.407 73 V HA -0.101 4.020 4.120 0.001 0.000 0.248 73 V C 2.699 178.787 176.094 -0.010 0.000 1.055 73 V CA 2.011 64.293 62.300 -0.031 0.000 1.049 73 V CB -0.962 30.846 31.823 -0.025 0.000 0.662 73 V HN 0.632 nan 8.190 nan 0.000 0.455 74 S N -0.215 115.492 115.700 0.012 0.000 2.400 74 S HA -0.180 4.291 4.470 0.001 0.000 0.232 74 S C 2.033 176.658 174.600 0.040 0.000 1.025 74 S CA 1.651 59.871 58.200 0.034 0.000 0.993 74 S CB -0.203 63.030 63.200 0.055 0.000 0.808 74 S HN 0.627 nan 8.310 nan 0.000 0.478 75 A N 0.477 123.312 122.820 0.024 0.000 1.930 75 A HA 0.050 4.370 4.320 0.001 0.000 0.215 75 A C 2.086 179.659 177.584 -0.018 0.000 1.176 75 A CA 1.053 53.089 52.037 -0.000 0.000 0.632 75 A CB -0.614 18.341 19.000 -0.076 0.000 0.819 75 A HN 0.647 nan 8.150 nan 0.000 0.445 76 Q N -0.343 119.432 119.800 -0.042 0.000 2.096 76 Q HA -0.244 4.097 4.340 0.001 0.000 0.204 76 Q C 2.258 178.268 176.000 0.017 0.000 0.982 76 Q CA 1.813 57.603 55.803 -0.022 0.000 0.850 76 Q CB -0.223 28.495 28.738 -0.034 0.000 0.901 76 Q HN 0.753 nan 8.270 nan 0.000 0.422 77 Q N 0.518 120.330 119.800 0.021 0.000 2.096 77 Q HA -0.171 4.170 4.340 0.001 0.000 0.204 77 Q C 1.932 177.972 176.000 0.068 0.000 0.982 77 Q CA 1.199 57.023 55.803 0.035 0.000 0.850 77 Q CB -0.025 28.731 28.738 0.030 0.000 0.901 77 Q HN 0.293 nan 8.270 nan 0.000 0.422 78 K N 0.424 120.880 120.400 0.093 0.000 2.097 78 K HA -0.097 4.224 4.320 0.001 0.000 0.205 78 K C 2.121 178.888 176.600 0.278 0.000 1.050 78 K CA 0.890 57.284 56.287 0.178 0.000 0.938 78 K CB -0.091 32.501 32.500 0.153 0.000 0.718 78 K HN 0.201 nan 8.250 nan 0.000 0.442 79 L N 0.592 121.936 121.223 0.200 0.000 2.027 79 L HA -0.127 4.214 4.340 0.001 0.000 0.206 79 L C 2.451 179.394 176.870 0.121 0.000 1.074 79 L CA 1.259 56.230 54.840 0.217 0.000 0.745 79 L CB -0.346 41.783 42.059 0.116 0.000 0.898 79 L HN 0.114 nan 8.230 nan 0.000 0.433 80 R N -0.443 120.099 120.500 0.070 0.000 2.235 80 R HA -0.073 4.268 4.340 0.001 0.000 0.213 80 R C 1.697 178.006 176.300 0.014 0.000 1.059 80 R CA 1.494 57.614 56.100 0.032 0.000 0.997 80 R CB -0.297 30.016 30.300 0.021 0.000 0.884 80 R HN 0.461 nan 8.270 nan 0.000 0.462 81 T N -2.404 112.163 114.554 0.022 0.000 3.145 81 T HA 0.148 4.499 4.350 0.001 0.000 0.255 81 T C 1.162 175.830 174.700 -0.053 0.000 1.039 81 T CA -0.397 61.700 62.100 -0.005 0.000 0.928 81 T CB 0.481 69.356 68.868 0.012 0.000 1.029 81 T HN -0.093 nan 8.240 nan 0.000 0.554 82 Q N 1.868 121.604 119.800 -0.107 0.000 1.509 82 Q HA 0.353 4.694 4.340 0.001 0.000 0.747 82 Q C -0.136 175.755 176.000 -0.182 0.000 0.916 82 Q CA 0.706 56.359 55.803 -0.251 0.000 0.831 82 Q CB 0.045 28.477 28.738 -0.510 0.000 2.274 82 Q HN 0.691 nan 8.270 nan 0.000 0.257 83 E N 0.070 120.158 120.200 -0.187 0.000 4.242 83 E HA -0.035 4.316 4.350 0.001 0.000 0.393 83 E C -1.290 175.236 176.600 -0.124 0.000 1.061 83 E CA -0.083 56.243 56.400 -0.123 0.000 0.783 83 E CB 0.037 29.672 29.700 -0.109 0.000 1.241 83 E HN 0.684 nan 8.360 nan 0.000 0.546 84 N N 3.203 121.854 118.700 -0.082 0.000 2.696 84 N HA -0.138 4.603 4.740 0.001 0.000 0.271 84 N C -2.127 173.332 175.510 -0.085 0.000 0.997 84 N CA -0.206 52.806 53.050 -0.062 0.000 0.801 84 N CB -0.040 38.418 38.487 -0.048 0.000 0.913 84 N HN 0.133 nan 8.380 nan 0.000 0.557 85 P HA 0.022 nan 4.420 nan 0.000 0.269 85 P C -0.117 177.180 177.300 -0.005 0.000 1.209 85 P CA -0.059 62.964 63.100 -0.129 0.000 0.776 85 P CB 1.014 32.663 31.700 -0.085 0.000 0.876 86 S N 0.784 116.510 115.700 0.044 0.000 2.669 86 S HA 0.199 4.670 4.470 0.001 0.000 0.270 86 S C 1.377 176.034 174.600 0.094 0.000 1.225 86 S CA -0.344 57.895 58.200 0.064 0.000 0.991 86 S CB 0.143 63.378 63.200 0.059 0.000 0.987 86 S HN 0.451 nan 8.310 nan 0.000 0.552 87 T N 1.830 116.412 114.554 0.047 0.000 2.746 87 T HA -0.093 4.258 4.350 0.001 0.000 0.267 87 T C 2.050 176.732 174.700 -0.030 0.000 1.039 87 T CA 1.865 63.977 62.100 0.019 0.000 1.142 87 T CB -0.657 68.217 68.868 0.011 0.000 0.866 87 T HN 0.622 nan 8.240 nan 0.000 0.444 88 S N 0.777 116.465 115.700 -0.020 0.000 2.370 88 S HA -0.088 4.382 4.470 0.001 0.000 0.226 88 S C 1.610 176.171 174.600 -0.066 0.000 1.033 88 S CA 1.024 59.182 58.200 -0.071 0.000 1.011 88 S CB -0.489 62.703 63.200 -0.013 0.000 0.852 88 S HN 0.507 nan 8.310 nan 0.000 0.457 89 F N 1.739 121.638 119.950 -0.085 0.000 2.095 89 F HA -0.205 4.322 4.527 0.001 0.000 0.298 89 F C 2.477 178.232 175.800 -0.075 0.000 1.104 89 F CA 1.112 59.073 58.000 -0.065 0.000 1.232 89 F CB -0.777 38.200 39.000 -0.038 0.000 0.987 89 F HN 0.219 nan 8.300 nan 0.000 0.475 90 C N 0.358 119.649 119.300 -0.015 0.000 2.429 90 C HA -0.203 4.258 4.460 0.001 0.000 0.277 90 C C 2.703 177.567 174.990 -0.210 0.000 1.262 90 C CA 1.260 60.230 59.018 -0.082 0.000 1.733 90 C CB -1.376 26.387 27.740 0.038 0.000 2.010 90 C HN 0.558 nan 8.230 nan 0.000 0.483 91 Q N 0.241 119.825 119.800 -0.360 0.000 2.084 91 Q HA -0.250 4.091 4.340 0.001 0.000 0.202 91 Q C 2.294 177.983 176.000 -0.518 0.000 0.978 91 Q CA 1.573 56.895 55.803 -0.802 0.000 0.844 91 Q CB -0.253 27.634 28.738 -1.417 0.000 0.898 91 Q HN 0.720 nan 8.270 nan 0.000 0.426 92 Q N -0.193 119.367 119.800 -0.400 0.000 2.096 92 Q HA -0.153 4.187 4.340 0.001 0.000 0.204 92 Q C 2.190 178.059 176.000 -0.219 0.000 0.982 92 Q CA 1.565 57.206 55.803 -0.269 0.000 0.850 92 Q CB -0.010 28.556 28.738 -0.288 0.000 0.901 92 Q HN 0.222 nan 8.270 nan 0.000 0.422 93 V N 0.807 120.520 119.914 -0.334 0.000 2.427 93 V HA -0.227 3.894 4.120 0.001 0.000 0.248 93 V C 2.102 178.197 176.094 0.001 0.000 1.051 93 V CA 1.387 63.558 62.300 -0.215 0.000 1.048 93 V CB -0.451 31.196 31.823 -0.295 0.000 0.666 93 V HN 0.351 nan 8.190 nan 0.000 0.456 94 L N 0.094 121.350 121.223 0.054 0.000 2.093 94 L HA -0.089 4.251 4.340 0.001 0.000 0.208 94 L C 2.710 179.758 176.870 0.297 0.000 1.085 94 L CA 1.356 56.330 54.840 0.223 0.000 0.755 94 L CB -0.716 41.519 42.059 0.292 0.000 0.904 94 L HN 0.361 nan 8.230 nan 0.000 0.435 95 A N -0.251 122.730 122.820 0.270 0.000 1.930 95 A HA -0.203 4.118 4.320 0.001 0.000 0.217 95 A C 1.910 179.572 177.584 0.131 0.000 1.175 95 A CA 1.694 53.862 52.037 0.218 0.000 0.627 95 A CB -0.383 18.754 19.000 0.229 0.000 0.815 95 A HN 0.334 nan 8.150 nan 0.000 0.443 96 D N -1.058 119.412 120.400 0.116 0.000 2.144 96 D HA -0.116 4.524 4.640 0.001 0.000 0.200 96 D C 1.590 177.974 176.300 0.140 0.000 0.978 96 D CA 1.076 55.136 54.000 0.100 0.000 0.833 96 D CB -0.380 40.463 40.800 0.073 0.000 0.961 96 D HN 0.448 nan 8.370 nan 0.000 0.470 97 F N 1.959 121.936 119.950 0.045 0.000 2.046 97 F HA -0.201 4.326 4.527 0.001 0.000 0.297 97 F C 2.079 177.915 175.800 0.061 0.000 1.123 97 F CA 1.162 59.204 58.000 0.070 0.000 1.199 97 F CB -0.295 38.746 39.000 0.068 0.000 0.972 97 F HN -0.165 nan 8.300 nan 0.000 0.474 98 I N 0.826 121.320 120.570 -0.128 0.000 2.493 98 I HA -0.149 4.022 4.170 0.001 0.000 0.254 98 I C 2.733 178.707 176.117 -0.239 0.000 1.160 98 I CA 1.366 62.489 61.300 -0.294 0.000 1.445 98 I CB -2.323 35.599 38.000 -0.130 0.000 1.086 98 I HN 0.341 nan 8.210 nan 0.000 0.433 99 G N 0.675 109.414 108.800 -0.102 0.000 2.448 99 G HA2 -0.161 3.800 3.960 0.001 0.000 0.219 99 G HA3 -0.161 3.800 3.960 0.001 0.000 0.219 99 G C 1.665 176.506 174.900 -0.100 0.000 1.127 99 G CA 0.710 45.766 45.100 -0.073 0.000 0.766 99 G HN 0.483 nan 8.290 nan 0.000 0.552 100 G N 0.473 109.213 108.800 -0.099 0.000 2.598 100 G HA2 0.005 3.966 3.960 0.001 0.000 0.215 100 G HA3 0.005 3.966 3.960 0.001 0.000 0.215 100 G C 1.542 176.316 174.900 -0.209 0.000 1.131 100 G CA 0.050 45.123 45.100 -0.045 0.000 0.785 100 G HN 0.443 nan 8.290 nan 0.000 0.539 101 L N -0.426 120.542 121.223 -0.425 0.000 2.478 101 L HA 0.118 4.459 4.340 0.001 0.000 0.223 101 L C 1.289 177.927 176.870 -0.387 0.000 1.140 101 L CA 0.154 54.599 54.840 -0.658 0.000 0.842 101 L CB -0.403 41.224 42.059 -0.720 0.000 0.953 101 L HN 0.396 nan 8.230 nan 0.000 0.452 102 N N 0.929 119.459 118.700 -0.282 0.000 2.725 102 N HA -0.218 4.523 4.740 0.001 0.000 0.251 102 N C -0.537 174.777 175.510 -0.327 0.000 1.031 102 N CA 0.204 53.093 53.050 -0.268 0.000 0.720 102 N CB -0.502 37.883 38.487 -0.171 0.000 0.930 102 N HN 0.254 nan 8.380 nan 0.000 0.543 103 D N -0.287 119.914 120.400 -0.332 0.000 2.593 103 D HA 0.171 4.812 4.640 0.001 0.000 0.251 103 D C 0.556 176.699 176.300 -0.261 0.000 1.140 103 D CA -0.576 53.276 54.000 -0.247 0.000 0.855 103 D CB 0.555 41.310 40.800 -0.076 0.000 1.267 103 D HN 0.099 nan 8.370 nan 0.000 0.532 104 F N 1.296 121.211 119.950 -0.059 0.000 2.293 104 F HA -0.052 4.475 4.527 0.001 0.000 0.300 104 F C 1.967 177.726 175.800 -0.069 0.000 1.086 104 F CA 0.908 58.872 58.000 -0.060 0.000 1.375 104 F CB 0.087 39.086 39.000 -0.002 0.000 1.045 104 F HN 0.562 nan 8.300 nan 0.000 0.516 105 H N -1.161 117.984 119.070 0.124 0.000 2.551 105 H HA 0.321 4.878 4.556 0.001 0.000 0.266 105 H C 0.762 176.067 175.328 -0.039 0.000 0.964 105 H CA -0.083 55.985 56.048 0.033 0.000 1.180 105 H CB 0.235 30.012 29.762 0.025 0.000 1.408 105 H HN 0.089 nan 8.280 nan 0.000 0.563 106 A N 1.289 124.140 122.820 0.052 0.000 2.252 106 A HA 0.600 4.921 4.320 0.001 0.000 0.309 106 A C 0.417 177.938 177.584 -0.105 0.000 1.285 106 A CA 0.119 52.115 52.037 -0.068 0.000 0.900 106 A CB 0.374 19.288 19.000 -0.143 0.000 1.157 106 A HN 0.382 nan 8.150 nan 0.000 0.536 107 G N -0.097 108.632 108.800 -0.118 0.000 2.663 107 G HA2 0.600 4.561 3.960 0.001 0.000 0.299 107 G HA3 0.600 4.561 3.960 0.001 0.000 0.299 107 G C -1.687 173.118 174.900 -0.159 0.000 1.372 107 G CA -0.414 44.617 45.100 -0.115 0.000 0.781 107 G HN 1.118 nan 8.290 nan 0.000 0.491 108 V N 0.543 120.339 119.914 -0.198 0.000 2.668 108 V HA 0.717 4.838 4.120 0.001 0.000 0.304 108 V C 0.014 175.754 176.094 -0.591 0.000 1.071 108 V CA -0.502 61.568 62.300 -0.382 0.000 0.894 108 V CB 1.451 33.053 31.823 -0.370 0.000 1.008 108 V HN 1.237 nan 8.190 nan 0.000 0.425 109 T N 0.896 115.038 114.554 -0.687 0.000 2.918 109 T HA 0.877 5.227 4.350 0.001 0.000 0.286 109 T C -0.886 173.250 174.700 -0.940 0.000 1.026 109 T CA -0.496 61.234 62.100 -0.618 0.000 1.031 109 T CB 1.771 70.413 68.868 -0.377 0.000 1.046 109 T HN 0.224 nan 8.240 nan 0.000 0.479 110 F N -0.338 119.468 119.950 -0.240 0.000 2.611 110 F HA 0.577 5.105 4.527 0.001 0.000 0.324 110 F C -0.294 175.352 175.800 -0.257 0.000 1.061 110 F CA -1.792 56.062 58.000 -0.244 0.000 0.954 110 F CB 1.522 40.461 39.000 -0.103 0.000 1.301 110 F HN 0.539 nan 8.300 nan 0.000 0.482 111 F N 1.979 122.017 119.950 0.147 0.000 2.567 111 F HA 0.565 5.092 4.527 0.001 0.000 0.352 111 F C 0.250 176.091 175.800 0.068 0.000 1.229 111 F CA -0.199 57.839 58.000 0.063 0.000 1.228 111 F CB -0.110 38.907 39.000 0.028 0.000 1.568 111 F HN 0.426 nan 8.300 nan 0.000 0.634 112 A N 3.038 125.973 122.820 0.193 0.000 2.465 112 A HA 0.516 4.837 4.320 0.001 0.000 0.292 112 A C 0.247 177.870 177.584 0.065 0.000 1.041 112 A CA -0.661 51.441 52.037 0.110 0.000 0.718 112 A CB 0.740 19.785 19.000 0.074 0.000 1.266 112 A HN 0.745 nan 8.150 nan 0.000 0.403 113 I N -0.431 120.160 120.570 0.036 0.000 3.603 113 I HA 0.242 4.413 4.170 0.001 0.000 0.297 113 I C 0.654 176.748 176.117 -0.038 0.000 1.269 113 I CA 0.126 61.430 61.300 0.007 0.000 1.361 113 I CB -0.030 37.971 38.000 0.002 0.000 1.063 113 I HN 0.713 nan 8.210 nan 0.000 0.448 114 E N 2.820 122.985 120.200 -0.057 0.000 2.442 114 E HA 0.136 4.487 4.350 0.001 0.000 0.262 114 E C -0.362 176.177 176.600 -0.102 0.000 1.004 114 E CA 0.636 56.956 56.400 -0.134 0.000 0.928 114 E CB 0.502 30.150 29.700 -0.087 0.000 0.937 114 E HN 0.625 nan 8.360 nan 0.000 0.446 115 S N 1.554 117.145 115.700 -0.180 0.000 2.595 115 S HA 0.750 5.221 4.470 0.001 0.000 0.270 115 S C -1.486 173.106 174.600 -0.013 0.000 1.145 115 S CA -0.575 57.602 58.200 -0.038 0.000 0.825 115 S CB 1.526 64.748 63.200 0.038 0.000 1.107 115 S HN 0.738 nan 8.310 nan 0.000 0.461 116 A N 1.049 123.943 122.820 0.124 0.000 2.513 116 A HA 0.788 5.108 4.320 0.001 0.000 0.296 116 A C -1.348 176.512 177.584 0.459 0.000 1.052 116 A CA -0.718 51.456 52.037 0.227 0.000 0.714 116 A CB 0.819 19.816 19.000 -0.005 0.000 1.279 116 A HN 2.116 nan 8.150 nan 0.000 0.397 117 Y N 0.277 120.878 120.300 0.502 0.000 2.588 117 Y HA 0.852 5.403 4.550 0.001 0.000 0.343 117 Y C -1.816 174.251 175.900 0.278 0.000 1.065 117 Y CA -1.631 56.751 58.100 0.471 0.000 1.038 117 Y CB 1.343 39.940 38.460 0.227 0.000 1.297 117 Y HN 0.565 nan 8.280 nan 0.000 0.467 118 L N 4.193 125.458 121.223 0.071 0.000 2.362 118 L HA 0.495 4.835 4.340 0.001 0.000 0.275 118 L C -2.167 174.478 176.870 -0.374 0.000 0.998 118 L CA -2.221 52.316 54.840 -0.505 0.000 0.820 118 L CB 2.805 44.384 42.059 -0.801 0.000 1.270 118 L HN 0.554 nan 8.230 nan 0.000 0.415 119 P HA 0.007 nan 4.420 nan 0.000 0.246 119 P C -1.235 175.701 177.300 -0.607 0.000 1.675 119 P CA 0.525 63.381 63.100 -0.406 0.000 0.908 119 P CB -0.625 30.862 31.700 -0.354 0.000 1.890 120 Y N -1.246 119.006 120.300 -0.080 0.000 2.545 120 Y HA 0.532 5.083 4.550 0.001 0.000 0.348 120 Y C 0.567 176.553 175.900 0.142 0.000 1.002 120 Y CA -1.047 57.029 58.100 -0.040 0.000 1.039 120 Y CB 2.256 40.561 38.460 -0.258 0.000 1.271 120 Y HN -0.253 nan 8.280 nan 0.000 0.467 121 T N 2.352 117.107 114.554 0.336 0.000 2.928 121 T HA 0.574 4.924 4.350 0.001 0.000 0.296 121 T C -0.991 173.764 174.700 0.091 0.000 1.000 121 T CA -0.602 61.626 62.100 0.213 0.000 0.989 121 T CB 1.456 70.390 68.868 0.110 0.000 1.005 121 T HN 0.329 nan 8.240 nan 0.000 0.442 122 V N 2.794 122.737 119.914 0.048 0.000 3.019 122 V HA 0.667 4.788 4.120 0.001 0.000 0.317 122 V C -0.444 175.593 176.094 -0.096 0.000 1.094 122 V CA -0.832 61.410 62.300 -0.097 0.000 1.000 122 V CB 2.192 33.937 31.823 -0.131 0.000 1.060 122 V HN 0.812 nan 8.190 nan 0.000 0.443 123 Q N 1.644 121.374 119.800 -0.117 0.000 2.315 123 Q HA 0.428 4.768 4.340 0.001 0.000 0.273 123 Q C -1.262 174.681 176.000 -0.095 0.000 1.053 123 Q CA -0.718 55.022 55.803 -0.105 0.000 0.817 123 Q CB 2.363 30.977 28.738 -0.207 0.000 1.326 123 Q HN 0.712 nan 8.270 nan 0.000 0.423 124 K N 1.781 122.094 120.400 -0.145 0.000 2.201 124 K HA 0.343 4.664 4.320 0.001 0.000 0.278 124 K C -0.393 176.116 176.600 -0.153 0.000 1.027 124 K CA -0.223 55.846 56.287 -0.364 0.000 0.909 124 K CB 1.040 33.199 32.500 -0.569 0.000 1.062 124 K HN 0.726 nan 8.250 nan 0.000 0.465 125 S N 1.787 117.406 115.700 -0.135 0.000 2.632 125 S HA 0.023 4.493 4.470 0.001 0.000 0.267 125 S C 1.212 175.795 174.600 -0.027 0.000 1.276 125 S CA -0.095 58.105 58.200 -0.000 0.000 0.998 125 S CB 1.479 64.718 63.200 0.066 0.000 0.953 125 S HN 0.716 nan 8.310 nan 0.000 0.547 126 S N 0.109 115.829 115.700 0.033 0.000 2.442 126 S HA -0.158 4.313 4.470 0.001 0.000 0.236 126 S C 0.932 175.533 174.600 0.001 0.000 1.007 126 S CA 1.024 59.235 58.200 0.018 0.000 0.965 126 S CB -0.852 62.374 63.200 0.042 0.000 0.773 126 S HN 0.911 nan 8.310 nan 0.000 0.504 127 D N 0.336 120.738 120.400 0.003 0.000 2.336 127 D HA 0.294 4.935 4.640 0.001 0.000 0.228 127 D C 1.210 177.495 176.300 -0.024 0.000 1.120 127 D CA 0.320 54.322 54.000 0.002 0.000 0.839 127 D CB -0.608 40.206 40.800 0.023 0.000 0.932 127 D HN 0.554 nan 8.370 nan 0.000 0.509 128 G N 0.381 109.132 108.800 -0.082 0.000 2.136 128 G HA2 -0.287 3.674 3.960 0.001 0.000 0.242 128 G HA3 -0.287 3.674 3.960 0.001 0.000 0.242 128 G C 0.023 174.809 174.900 -0.191 0.000 0.989 128 G CA -0.286 44.738 45.100 -0.128 0.000 0.682 128 G HN 0.455 nan 8.290 nan 0.000 0.522 129 R N -0.892 119.458 120.500 -0.249 0.000 2.589 129 R HA 0.650 4.991 4.340 0.001 0.000 0.293 129 R C -0.835 175.170 176.300 -0.492 0.000 0.963 129 R CA -0.720 55.218 56.100 -0.269 0.000 0.905 129 R CB 0.913 31.080 30.300 -0.223 0.000 1.144 129 R HN 0.071 nan 8.270 nan 0.000 0.459 130 F N 2.472 122.184 119.950 -0.397 0.000 2.411 130 F HA 0.377 4.905 4.527 0.001 0.000 0.352 130 F C -0.381 175.087 175.800 -0.553 0.000 1.123 130 F CA -0.652 57.130 58.000 -0.363 0.000 1.044 130 F CB 0.754 39.567 39.000 -0.311 0.000 1.135 130 F HN 0.326 nan 8.300 nan 0.000 0.461 131 Y N 1.965 122.179 120.300 -0.143 0.000 2.446 131 Y HA 0.506 5.057 4.550 0.001 0.000 0.345 131 Y C -0.499 175.248 175.900 -0.254 0.000 0.984 131 Y CA -1.387 56.605 58.100 -0.180 0.000 1.058 131 Y CB 1.310 39.678 38.460 -0.154 0.000 1.220 131 Y HN 0.348 nan 8.280 nan 0.000 0.455 132 F N 1.945 121.938 119.950 0.071 0.000 2.504 132 F HA 0.205 4.733 4.527 0.001 0.000 0.369 132 F C 1.103 176.861 175.800 -0.071 0.000 1.082 132 F CA -0.144 57.848 58.000 -0.014 0.000 1.216 132 F CB 0.623 39.584 39.000 -0.065 0.000 1.108 132 F HN 0.384 nan 8.300 nan 0.000 0.554 133 V N -1.871 118.015 119.914 -0.046 0.000 3.556 133 V HA 0.358 4.479 4.120 0.001 0.000 0.287 133 V C -0.531 175.504 176.094 -0.098 0.000 1.422 133 V CA 0.065 62.234 62.300 -0.218 0.000 1.038 133 V CB 0.338 31.691 31.823 -0.783 0.000 0.850 133 V HN 0.697 nan 8.190 nan 0.000 0.437 134 D N -0.023 120.387 120.400 0.018 0.000 2.878 134 D HA 0.499 5.140 4.640 0.001 0.000 0.211 134 D C -1.541 174.853 176.300 0.157 0.000 1.271 134 D CA -0.248 53.814 54.000 0.103 0.000 0.845 134 D CB 1.950 42.832 40.800 0.135 0.000 1.679 134 D HN 0.038 nan 8.370 nan 0.000 0.536 135 I N 3.332 123.977 120.570 0.125 0.000 2.436 135 I HA 0.337 4.507 4.170 0.001 0.000 0.289 135 I C -0.062 176.087 176.117 0.053 0.000 1.010 135 I CA -0.741 60.633 61.300 0.123 0.000 1.098 135 I CB 1.556 39.597 38.000 0.068 0.000 1.266 135 I HN 0.473 nan 8.210 nan 0.000 0.434 136 M N 5.421 125.021 119.600 0.001 0.000 3.252 136 M HA 0.286 4.766 4.480 0.001 0.000 0.252 136 M C 0.299 176.575 176.300 -0.040 0.000 1.162 136 M CA 0.201 55.498 55.300 -0.005 0.000 1.063 136 M CB 0.352 32.956 32.600 0.007 0.000 1.238 136 M HN 0.757 nan 8.290 nan 0.000 0.564 137 T N -1.089 113.433 114.554 -0.053 0.000 2.631 137 T HA 0.603 4.954 4.350 0.001 0.000 0.261 137 T C -1.600 173.101 174.700 0.001 0.000 1.109 137 T CA -0.601 61.457 62.100 -0.071 0.000 1.180 137 T CB 0.223 68.940 68.868 -0.251 0.000 1.756 137 T HN 0.165 nan 8.240 nan 0.000 0.443 138 F N 1.855 121.803 119.950 -0.005 0.000 2.403 138 F HA 0.705 5.232 4.527 0.001 0.000 0.326 138 F C 0.833 176.630 175.800 -0.005 0.000 1.081 138 F CA -0.694 57.304 58.000 -0.003 0.000 1.041 138 F CB 0.342 39.338 39.000 -0.008 0.000 1.234 138 F HN 0.469 nan 8.300 nan 0.000 0.503 139 S N 1.393 117.311 115.700 0.363 0.000 2.969 139 S HA 0.010 4.481 4.470 0.001 0.000 0.305 139 S C 0.274 175.025 174.600 0.251 0.000 0.893 139 S CA 0.024 58.357 58.200 0.221 0.000 1.994 139 S CB -1.553 61.750 63.200 0.173 0.000 1.372 139 S HN 0.897 nan 8.310 nan 0.000 0.669 140 S N 0.697 116.376 115.700 -0.035 0.000 2.681 140 S HA 0.220 4.691 4.470 0.001 0.000 0.270 140 S C 1.027 175.576 174.600 -0.084 0.000 1.209 140 S CA -0.681 57.449 58.200 -0.116 0.000 0.988 140 S CB 0.860 63.841 63.200 -0.364 0.000 1.006 140 S HN 0.754 nan 8.310 nan 0.000 0.558 141 E N 0.303 120.447 120.200 -0.094 0.000 2.515 141 E HA 0.058 4.409 4.350 0.001 0.000 0.201 141 E C -0.381 176.091 176.600 -0.213 0.000 1.071 141 E CA 0.398 56.734 56.400 -0.107 0.000 0.880 141 E CB 0.009 29.658 29.700 -0.085 0.000 0.828 141 E HN 0.494 nan 8.360 nan 0.000 0.540 142 I N 1.559 121.934 120.570 -0.325 0.000 2.339 142 I HA 0.283 4.454 4.170 0.001 0.000 0.290 142 I C -0.118 175.751 176.117 -0.414 0.000 0.994 142 I CA -0.467 60.512 61.300 -0.535 0.000 1.191 142 I CB 1.365 38.776 38.000 -0.982 0.000 1.343 142 I HN -0.156 nan 8.210 nan 0.000 0.458 143 R N 4.127 124.427 120.500 -0.332 0.000 2.892 143 R HA 0.632 4.972 4.340 0.001 0.000 0.265 143 R C -1.033 175.196 176.300 -0.119 0.000 1.025 143 R CA -1.022 54.974 56.100 -0.173 0.000 0.982 143 R CB 1.809 32.055 30.300 -0.089 0.000 1.185 143 R HN 0.229 nan 8.270 nan 0.000 0.484 144 V N 1.675 121.575 119.914 -0.024 0.000 2.529 144 V HA 0.255 4.375 4.120 0.001 0.000 0.292 144 V C 1.249 177.370 176.094 0.044 0.000 1.028 144 V CA 1.901 64.229 62.300 0.047 0.000 1.074 144 V CB 0.627 32.481 31.823 0.052 0.000 0.958 144 V HN 1.114 nan 8.190 nan 0.000 0.481 145 G N 3.943 112.794 108.800 0.084 0.000 2.253 145 G HA2 -0.160 3.801 3.960 0.001 0.000 0.209 145 G HA3 -0.160 3.801 3.960 0.001 0.000 0.209 145 G C -0.069 174.924 174.900 0.155 0.000 0.997 145 G CA -0.131 44.991 45.100 0.036 0.000 0.640 145 G HN 0.640 nan 8.290 nan 0.000 0.496 146 D N 1.046 121.555 120.400 0.182 0.000 2.362 146 D HA 0.469 5.109 4.640 0.001 0.000 0.242 146 D C 0.314 176.815 176.300 0.334 0.000 1.132 146 D CA 0.164 54.273 54.000 0.181 0.000 0.907 146 D CB 1.091 41.909 40.800 0.031 0.000 1.195 146 D HN 0.435 nan 8.370 nan 0.000 0.429 147 E N 0.910 121.183 120.200 0.121 0.000 2.166 147 E HA 0.296 4.647 4.350 0.001 0.000 0.275 147 E C -1.076 175.506 176.600 -0.031 0.000 0.941 147 E CA -0.893 55.417 56.400 -0.151 0.000 0.784 147 E CB 1.294 30.755 29.700 -0.398 0.000 1.115 147 E HN 0.163 nan 8.360 nan 0.000 0.399 148 L N 5.935 127.084 121.223 -0.125 0.000 2.281 148 L HA 0.201 4.541 4.340 0.001 0.000 0.285 148 L C -0.119 176.679 176.870 -0.120 0.000 1.074 148 L CA 0.403 55.196 54.840 -0.078 0.000 0.817 148 L CB 0.616 42.503 42.059 -0.287 0.000 1.168 148 L HN 0.763 nan 8.230 nan 0.000 0.434 149 L N 2.981 124.157 121.223 -0.078 0.000 2.445 149 L HA 0.408 4.748 4.340 0.001 0.000 0.207 149 L C 0.401 177.208 176.870 -0.105 0.000 1.053 149 L CA 0.090 54.878 54.840 -0.087 0.000 0.841 149 L CB 0.044 42.069 42.059 -0.056 0.000 1.074 149 L HN 0.591 nan 8.230 nan 0.000 0.479 150 E N -0.520 119.631 120.200 -0.082 0.000 2.433 150 E HA 0.534 4.885 4.350 0.001 0.000 0.278 150 E C -1.560 175.008 176.600 -0.053 0.000 0.976 150 E CA -0.598 55.754 56.400 -0.079 0.000 0.793 150 E CB 3.460 33.128 29.700 -0.052 0.000 1.311 150 E HN -0.275 nan 8.360 nan 0.000 0.460 151 V N 1.944 121.826 119.914 -0.053 0.000 2.443 151 V HA 0.172 4.293 4.120 0.001 0.000 0.293 151 V C -0.713 175.381 176.094 0.000 0.000 1.021 151 V CA -0.765 61.530 62.300 -0.008 0.000 0.848 151 V CB 1.467 33.281 31.823 -0.015 0.000 0.998 151 V HN 0.776 nan 8.190 nan 0.000 0.424 152 D N 4.231 124.643 120.400 0.020 0.000 2.686 152 D HA -0.186 4.455 4.640 0.001 0.000 0.235 152 D C 1.352 177.652 176.300 -0.001 0.000 1.160 152 D CA 1.734 55.745 54.000 0.019 0.000 0.645 152 D CB -0.917 39.904 40.800 0.036 0.000 1.039 152 D HN 1.483 nan 8.370 nan 0.000 0.423 153 G N -1.373 107.421 108.800 -0.010 0.000 2.168 153 G HA2 -0.060 3.901 3.960 0.001 0.000 0.257 153 G HA3 -0.060 3.901 3.960 0.001 0.000 0.257 153 G C 0.333 175.218 174.900 -0.025 0.000 0.997 153 G CA 0.793 45.883 45.100 -0.016 0.000 0.708 153 G HN 1.254 nan 8.290 nan 0.000 0.520 154 A N 0.170 122.969 122.820 -0.035 0.000 2.371 154 A HA 0.883 5.204 4.320 0.001 0.000 0.311 154 A C -2.328 175.212 177.584 -0.073 0.000 1.068 154 A CA -1.621 50.387 52.037 -0.049 0.000 0.744 154 A CB 2.112 21.080 19.000 -0.052 0.000 1.239 154 A HN 0.124 nan 8.150 nan 0.000 0.435 155 P HA 0.075 nan 4.420 nan 0.000 0.267 155 P C 1.256 178.460 177.300 -0.160 0.000 1.205 155 P CA 0.078 63.119 63.100 -0.099 0.000 0.765 155 P CB 0.684 32.345 31.700 -0.066 0.000 0.828 156 V N 3.464 123.232 119.914 -0.243 0.000 2.311 156 V HA -0.329 3.791 4.120 0.001 0.000 0.256 156 V C 2.461 178.321 176.094 -0.390 0.000 1.077 156 V CA 2.252 64.305 62.300 -0.412 0.000 1.067 156 V CB -1.654 29.713 31.823 -0.761 0.000 0.659 156 V HN 0.514 nan 8.190 nan 0.000 0.451 157 Q N -0.051 119.592 119.800 -0.262 0.000 2.170 157 Q HA -0.174 4.166 4.340 0.001 0.000 0.203 157 Q C 1.958 177.877 176.000 -0.135 0.000 0.976 157 Q CA 1.768 57.502 55.803 -0.115 0.000 0.858 157 Q CB -0.360 28.396 28.738 0.031 0.000 0.907 157 Q HN 0.664 nan 8.270 nan 0.000 0.433 158 D N -0.679 119.640 120.400 -0.136 0.000 2.194 158 D HA -0.063 4.578 4.640 0.001 0.000 0.204 158 D C 1.754 177.941 176.300 -0.188 0.000 0.964 158 D CA 0.652 54.571 54.000 -0.135 0.000 0.846 158 D CB 0.026 40.772 40.800 -0.090 0.000 0.962 158 D HN 0.070 nan 8.370 nan 0.000 0.490 159 V N 1.063 120.858 119.914 -0.198 0.000 2.548 159 V HA -0.143 3.978 4.120 0.001 0.000 0.249 159 V C 2.523 178.453 176.094 -0.274 0.000 1.055 159 V CA 0.895 63.075 62.300 -0.200 0.000 1.065 159 V CB -0.281 31.436 31.823 -0.176 0.000 0.681 159 V HN 0.192 nan 8.190 nan 0.000 0.462 160 L N 0.069 121.092 121.223 -0.332 0.000 2.027 160 L HA -0.111 4.230 4.340 0.001 0.000 0.206 160 L C 2.787 179.148 176.870 -0.849 0.000 1.074 160 L CA 1.504 56.098 54.840 -0.411 0.000 0.745 160 L CB -0.862 41.045 42.059 -0.253 0.000 0.898 160 L HN 0.354 nan 8.230 nan 0.000 0.433 161 A N 0.344 122.614 122.820 -0.917 0.000 1.948 161 A HA -0.271 4.050 4.320 0.001 0.000 0.220 161 A C 2.355 179.491 177.584 -0.747 0.000 1.177 161 A CA 2.429 53.723 52.037 -1.238 0.000 0.636 161 A CB -1.083 17.644 19.000 -0.456 0.000 0.815 161 A HN 0.559 nan 8.150 nan 0.000 0.449 162 T N -2.265 112.033 114.554 -0.426 0.000 3.051 162 T HA 0.086 4.437 4.350 0.001 0.000 0.269 162 T C 1.334 175.910 174.700 -0.208 0.000 1.127 162 T CA 1.245 63.202 62.100 -0.238 0.000 1.107 162 T CB -0.383 68.394 68.868 -0.151 0.000 0.898 162 T HN 0.350 nan 8.240 nan 0.000 0.517 163 L N -0.636 120.405 121.223 -0.302 0.000 2.607 163 L HA 0.342 4.682 4.340 0.001 0.000 0.228 163 L C 0.194 177.058 176.870 -0.011 0.000 1.123 163 L CA -0.536 54.216 54.840 -0.146 0.000 0.890 163 L CB -0.192 41.785 42.059 -0.136 0.000 1.103 163 L HN 0.206 nan 8.230 nan 0.000 0.468 164 Y N 0.920 121.157 120.300 -0.105 0.000 2.330 164 Y HA 0.383 4.934 4.550 0.001 0.000 0.341 164 Y C 1.249 177.137 175.900 -0.020 0.000 1.278 164 Y CA -1.134 56.888 58.100 -0.130 0.000 1.453 164 Y CB -0.008 38.197 38.460 -0.426 0.000 1.342 164 Y HN -0.113 nan 8.280 nan 0.000 0.590 165 G N -0.209 108.728 108.800 0.228 0.000 2.504 165 G HA2 0.322 4.282 3.960 0.001 0.000 0.288 165 G HA3 0.322 4.282 3.960 0.001 0.000 0.288 165 G C 0.531 175.516 174.900 0.141 0.000 1.182 165 G CA -0.318 44.867 45.100 0.142 0.000 0.894 165 G HN 0.652 nan 8.290 nan 0.000 0.521 166 S N 0.170 115.932 115.700 0.103 0.000 2.402 166 S HA -0.179 4.292 4.470 0.001 0.000 0.233 166 S C 1.225 175.889 174.600 0.106 0.000 1.030 166 S CA 1.486 59.748 58.200 0.104 0.000 1.003 166 S CB -0.147 63.116 63.200 0.104 0.000 0.813 166 S HN 0.649 nan 8.310 nan 0.000 0.477 167 N N 0.493 119.248 118.700 0.092 0.000 2.535 167 N HA 0.118 4.859 4.740 0.001 0.000 0.294 167 N C -0.430 175.109 175.510 0.049 0.000 1.408 167 N CA -0.147 52.944 53.050 0.068 0.000 0.927 167 N CB 0.335 38.857 38.487 0.057 0.000 1.276 167 N HN 0.362 nan 8.380 nan 0.000 0.505 168 H N 1.634 120.693 119.070 -0.018 0.000 3.070 168 H HA 0.016 4.573 4.556 0.001 0.000 0.313 168 H C 0.444 175.724 175.328 -0.079 0.000 0.997 168 H CA 0.814 56.816 56.048 -0.077 0.000 1.438 168 H CB 0.820 30.518 29.762 -0.106 0.000 1.455 168 H HN 0.100 nan 8.280 nan 0.000 0.575 169 K N 3.236 123.370 120.400 -0.443 0.000 2.354 169 K HA 0.074 4.395 4.320 0.001 0.000 0.194 169 K C 1.189 177.583 176.600 -0.343 0.000 1.038 169 K CA 0.677 56.793 56.287 -0.285 0.000 1.052 169 K CB 0.712 33.122 32.500 -0.150 0.000 0.861 169 K HN 0.981 nan 8.250 nan 0.000 0.535 170 G N 2.564 110.914 108.800 -0.750 0.000 2.132 170 G HA2 -0.271 3.690 3.960 0.001 0.000 0.234 170 G HA3 -0.271 3.690 3.960 0.001 0.000 0.234 170 G C 0.302 175.075 174.900 -0.211 0.000 0.989 170 G CA 0.609 45.485 45.100 -0.374 0.000 0.676 170 G HN 0.359 nan 8.290 nan 0.000 0.522 171 T N -2.341 112.068 114.554 -0.241 0.000 2.860 171 T HA 0.679 5.029 4.350 0.001 0.000 0.299 171 T C 1.796 176.479 174.700 -0.028 0.000 1.045 171 T CA 0.473 62.523 62.100 -0.082 0.000 1.071 171 T CB 1.746 70.593 68.868 -0.034 0.000 0.985 171 T HN 1.422 nan 8.240 nan 0.000 0.537 172 A N 1.850 124.674 122.820 0.005 0.000 1.908 172 A HA 0.129 4.450 4.320 0.001 0.000 0.218 172 A C 2.667 180.286 177.584 0.059 0.000 1.181 172 A CA 1.896 53.952 52.037 0.031 0.000 0.627 172 A CB -1.563 17.446 19.000 0.015 0.000 0.818 172 A HN 1.267 nan 8.150 nan 0.000 0.445 173 A N -0.008 122.840 122.820 0.047 0.000 1.865 173 A HA -0.234 4.087 4.320 0.001 0.000 0.217 173 A C 1.910 179.652 177.584 0.264 0.000 1.191 173 A CA 1.857 53.941 52.037 0.078 0.000 0.623 173 A CB -0.657 18.367 19.000 0.040 0.000 0.826 173 A HN 0.651 nan 8.150 nan 0.000 0.444 174 E N -0.838 119.519 120.200 0.262 0.000 2.110 174 E HA -0.193 4.158 4.350 0.001 0.000 0.193 174 E C 2.036 178.807 176.600 0.285 0.000 0.988 174 E CA 1.238 57.807 56.400 0.281 0.000 0.804 174 E CB -0.119 29.596 29.700 0.024 0.000 0.745 174 E HN 0.698 nan 8.360 nan 0.000 0.458 175 E N 0.387 120.719 120.200 0.220 0.000 2.051 175 E HA -0.128 4.223 4.350 0.001 0.000 0.192 175 E C 2.091 178.846 176.600 0.258 0.000 0.991 175 E CA 1.163 57.715 56.400 0.254 0.000 0.799 175 E CB -0.003 29.811 29.700 0.190 0.000 0.748 175 E HN -0.019 nan 8.360 nan 0.000 0.449 176 S N -0.462 115.362 115.700 0.207 0.000 2.383 176 S HA -0.123 4.348 4.470 0.001 0.000 0.227 176 S C 1.935 176.665 174.600 0.217 0.000 1.026 176 S CA 0.864 59.178 58.200 0.190 0.000 0.981 176 S CB -0.254 63.037 63.200 0.151 0.000 0.818 176 S HN 0.438 nan 8.310 nan 0.000 0.472 177 A N 1.316 124.299 122.820 0.272 0.000 1.933 177 A HA 0.111 4.432 4.320 0.001 0.000 0.218 177 A C 2.293 180.022 177.584 0.241 0.000 1.175 177 A CA 1.669 53.886 52.037 0.299 0.000 0.628 177 A CB -0.913 18.369 19.000 0.469 0.000 0.814 177 A HN 0.514 nan 8.150 nan 0.000 0.444 178 A N -0.441 122.533 122.820 0.257 0.000 1.898 178 A HA -0.002 4.319 4.320 0.001 0.000 0.216 178 A C 2.176 179.824 177.584 0.107 0.000 1.181 178 A CA 1.332 53.494 52.037 0.208 0.000 0.620 178 A CB -0.558 18.651 19.000 0.348 0.000 0.819 178 A HN 0.496 nan 8.150 nan 0.000 0.442 179 L N -0.832 120.471 121.223 0.133 0.000 2.042 179 L HA -0.188 4.153 4.340 0.001 0.000 0.210 179 L C 2.575 179.463 176.870 0.030 0.000 1.076 179 L CA 1.258 56.136 54.840 0.063 0.000 0.749 179 L CB -0.297 41.846 42.059 0.140 0.000 0.893 179 L HN 0.293 nan 8.230 nan 0.000 0.432 180 R N -0.392 120.166 120.500 0.097 0.000 2.200 180 R HA -0.123 4.217 4.340 0.001 0.000 0.234 180 R C 1.956 178.312 176.300 0.092 0.000 1.127 180 R CA 1.612 57.779 56.100 0.112 0.000 0.989 180 R CB -1.348 29.037 30.300 0.140 0.000 0.869 180 R HN 0.556 nan 8.270 nan 0.000 0.459 181 T N -2.390 112.186 114.554 0.037 0.000 3.086 181 T HA 0.145 4.495 4.350 0.001 0.000 0.250 181 T C 1.698 176.368 174.700 -0.050 0.000 1.074 181 T CA -0.217 61.862 62.100 -0.035 0.000 0.988 181 T CB 0.021 68.780 68.868 -0.182 0.000 0.988 181 T HN 0.023 nan 8.240 nan 0.000 0.530 182 L N -0.053 121.108 121.223 -0.103 0.000 2.079 182 L HA 0.154 4.495 4.340 0.001 0.000 0.210 182 L C 0.938 177.762 176.870 -0.076 0.000 1.081 182 L CA 1.737 56.424 54.840 -0.255 0.000 0.752 182 L CB -0.329 41.370 42.059 -0.600 0.000 0.896 182 L HN 0.399 nan 8.230 nan 0.000 0.433 183 F N -1.601 118.486 119.950 0.228 0.000 2.735 183 F HA 0.173 4.701 4.527 0.001 0.000 0.304 183 F C 0.563 176.619 175.800 0.427 0.000 1.119 183 F CA -0.388 57.800 58.000 0.312 0.000 1.280 183 F CB 0.773 39.884 39.000 0.185 0.000 0.994 183 F HN -0.072 nan 8.300 nan 0.000 0.520 184 S N 1.478 117.471 115.700 0.487 0.000 2.423 184 S HA 0.373 4.843 4.470 0.001 0.000 0.213 184 S C -0.903 173.837 174.600 0.233 0.000 1.131 184 S CA -0.669 57.763 58.200 0.387 0.000 1.155 184 S CB 0.167 63.538 63.200 0.284 0.000 1.202 184 S HN 0.047 nan 8.310 nan 0.000 0.441 185 R N 3.237 123.862 120.500 0.209 0.000 2.407 185 R HA 0.632 4.972 4.340 0.001 0.000 0.303 185 R C -0.560 175.893 176.300 0.255 0.000 0.981 185 R CA -0.392 55.802 56.100 0.157 0.000 0.905 185 R CB 1.251 31.531 30.300 -0.033 0.000 1.099 185 R HN 0.611 nan 8.270 nan 0.000 0.459 186 M N 1.042 120.891 119.600 0.415 0.000 2.267 186 M HA 0.330 4.810 4.480 0.001 0.000 0.289 186 M C 0.611 176.937 176.300 0.044 0.000 1.043 186 M CA -0.631 54.768 55.300 0.165 0.000 0.928 186 M CB 2.425 35.098 32.600 0.121 0.000 1.613 186 M HN 0.713 nan 8.290 nan 0.000 0.450 187 A N 0.941 123.775 122.820 0.024 0.000 2.067 187 A HA -0.081 4.240 4.320 0.001 0.000 0.219 187 A C 1.978 179.576 177.584 0.024 0.000 1.158 187 A CA 2.021 54.052 52.037 -0.009 0.000 0.661 187 A CB -0.558 18.433 19.000 -0.015 0.000 0.801 187 A HN 0.921 nan 8.150 nan 0.000 0.452 188 S N -0.761 114.965 115.700 0.043 0.000 2.515 188 S HA 0.095 4.565 4.470 0.001 0.000 0.231 188 S C 1.321 175.969 174.600 0.081 0.000 0.987 188 S CA 1.021 59.274 58.200 0.088 0.000 0.936 188 S CB -0.305 62.906 63.200 0.018 0.000 0.766 188 S HN 0.463 nan 8.310 nan 0.000 0.528 189 L N 0.127 121.322 121.223 -0.046 0.000 2.731 189 L HA 0.397 4.738 4.340 0.001 0.000 0.240 189 L C 1.614 178.402 176.870 -0.137 0.000 1.120 189 L CA 0.363 55.090 54.840 -0.187 0.000 0.913 189 L CB 0.178 41.955 42.059 -0.470 0.000 1.213 189 L HN 0.555 nan 8.230 nan 0.000 0.515 190 G N -0.414 108.366 108.800 -0.034 0.000 2.144 190 G HA2 -0.201 3.760 3.960 0.001 0.000 0.218 190 G HA3 -0.201 3.760 3.960 0.001 0.000 0.218 190 G C 0.107 174.971 174.900 -0.060 0.000 0.988 190 G CA -0.393 44.686 45.100 -0.036 0.000 0.659 190 G HN 0.320 nan 8.290 nan 0.000 0.522 191 H N 0.514 119.597 119.070 0.022 0.000 2.546 191 H HA 0.449 5.006 4.556 0.001 0.000 0.365 191 H C 0.767 176.075 175.328 -0.034 0.000 1.220 191 H CA -0.063 55.983 56.048 -0.002 0.000 1.386 191 H CB 0.597 30.365 29.762 0.010 0.000 1.510 191 H HN 0.268 nan 8.280 nan 0.000 0.591 192 K N 1.029 121.490 120.400 0.101 0.000 2.205 192 K HA 0.361 4.681 4.320 0.001 0.000 0.279 192 K C -0.644 175.954 176.600 -0.002 0.000 1.027 192 K CA -0.592 55.710 56.287 0.024 0.000 0.932 192 K CB 1.287 33.787 32.500 0.001 0.000 1.032 192 K HN 0.167 nan 8.250 nan 0.000 0.466 193 V N 5.192 125.098 119.914 -0.014 0.000 2.384 193 V HA 0.282 4.402 4.120 0.001 0.000 0.287 193 V C -1.742 174.275 176.094 -0.129 0.000 1.020 193 V CA -1.656 60.610 62.300 -0.056 0.000 0.850 193 V CB 1.017 32.868 31.823 0.047 0.000 0.987 193 V HN 0.782 nan 8.190 nan 0.000 0.436 194 P HA 0.567 nan 4.420 nan 0.000 0.281 194 P C -0.759 176.209 177.300 -0.553 0.000 1.264 194 P CA -0.345 62.462 63.100 -0.488 0.000 0.824 194 P CB 1.889 33.178 31.700 -0.684 0.000 1.092 195 S N -1.503 113.918 115.700 -0.465 0.000 2.627 195 S HA 0.791 5.261 4.470 0.001 0.000 0.283 195 S C 0.229 174.730 174.600 -0.165 0.000 1.127 195 S CA 0.036 57.926 58.200 -0.517 0.000 0.863 195 S CB 1.274 63.836 63.200 -1.063 0.000 1.121 195 S HN 0.984 nan 8.310 nan 0.000 0.479 196 G N 1.454 110.218 108.800 -0.059 0.000 2.512 196 G HA2 -0.115 3.846 3.960 0.001 0.000 0.240 196 G HA3 -0.115 3.846 3.960 0.001 0.000 0.240 196 G C -0.827 174.188 174.900 0.192 0.000 1.246 196 G CA -0.330 44.796 45.100 0.045 0.000 0.919 196 G HN 0.950 nan 8.290 nan 0.000 0.577 197 R N -0.601 119.982 120.500 0.137 0.000 2.828 197 R HA 0.776 5.117 4.340 0.001 0.000 0.264 197 R C -0.394 175.988 176.300 0.136 0.000 1.022 197 R CA -0.094 56.075 56.100 0.115 0.000 1.021 197 R CB 1.952 32.277 30.300 0.041 0.000 1.163 197 R HN 0.742 nan 8.270 nan 0.000 0.494 198 T N -0.281 114.312 114.554 0.064 0.000 2.883 198 T HA 0.356 4.707 4.350 0.001 0.000 0.301 198 T C -1.042 173.662 174.700 0.007 0.000 1.158 198 T CA -0.454 61.693 62.100 0.079 0.000 1.007 198 T CB 1.902 70.867 68.868 0.162 0.000 1.186 198 T HN 0.462 nan 8.240 nan 0.000 0.499 199 T N 3.776 118.342 114.554 0.020 0.000 2.767 199 T HA 0.608 4.959 4.350 0.001 0.000 0.284 199 T C -0.580 174.117 174.700 -0.005 0.000 0.973 199 T CA -0.494 61.603 62.100 -0.005 0.000 0.996 199 T CB 0.340 69.207 68.868 -0.001 0.000 0.927 199 T HN 0.394 nan 8.240 nan 0.000 0.456 200 L N 3.303 124.508 121.223 -0.030 0.000 2.325 200 L HA 0.521 4.862 4.340 0.001 0.000 0.281 200 L C 0.214 177.066 176.870 -0.030 0.000 1.004 200 L CA -0.893 53.940 54.840 -0.013 0.000 0.823 200 L CB 1.748 43.790 42.059 -0.028 0.000 1.236 200 L HN 0.436 nan 8.230 nan 0.000 0.415 201 K N 4.573 124.963 120.400 -0.017 0.000 2.264 201 K HA 0.492 4.813 4.320 0.001 0.000 0.277 201 K C -0.746 175.845 176.600 -0.015 0.000 1.067 201 K CA -0.596 55.676 56.287 -0.026 0.000 0.900 201 K CB 0.687 33.171 32.500 -0.027 0.000 1.124 201 K HN 0.519 nan 8.250 nan 0.000 0.469 202 I N 0.217 120.771 120.570 -0.027 0.000 2.750 202 I HA 0.547 4.718 4.170 0.001 0.000 0.308 202 I C -0.721 175.371 176.117 -0.042 0.000 1.016 202 I CA -0.737 60.559 61.300 -0.007 0.000 1.098 202 I CB 1.672 39.647 38.000 -0.041 0.000 1.279 202 I HN 0.397 nan 8.210 nan 0.000 0.454 203 R N 3.192 123.668 120.500 -0.041 0.000 2.360 203 R HA 0.453 4.794 4.340 0.001 0.000 0.318 203 R C -0.698 175.531 176.300 -0.118 0.000 0.950 203 R CA -0.822 55.234 56.100 -0.074 0.000 0.837 203 R CB 1.053 31.318 30.300 -0.059 0.000 1.165 203 R HN 0.670 nan 8.270 nan 0.000 0.458 204 R N 3.804 124.161 120.500 -0.238 0.000 2.738 204 R HA 0.109 4.450 4.340 0.001 0.000 0.268 204 R C -1.472 174.595 176.300 -0.389 0.000 1.062 204 R CA -1.795 54.040 56.100 -0.442 0.000 1.158 204 R CB 0.167 29.889 30.300 -0.963 0.000 1.046 204 R HN 0.467 nan 8.270 nan 0.000 0.493 205 P HA -0.112 nan 4.420 nan 0.000 0.220 205 P C 0.567 177.839 177.300 -0.047 0.000 1.148 205 P CA 1.322 64.352 63.100 -0.118 0.000 0.803 205 P CB -0.037 31.655 31.700 -0.014 0.000 0.782 206 F N -1.927 118.056 119.950 0.054 0.000 2.713 206 F HA 0.695 5.222 4.527 0.001 0.000 0.294 206 F C 1.299 177.120 175.800 0.036 0.000 1.152 206 F CA -0.882 57.145 58.000 0.044 0.000 1.385 206 F CB -0.936 38.085 39.000 0.035 0.000 0.981 206 F HN 0.055 nan 8.300 nan 0.000 0.514 207 G N -0.065 108.778 108.800 0.072 0.000 2.176 207 G HA2 -0.276 3.685 3.960 0.001 0.000 0.253 207 G HA3 -0.276 3.685 3.960 0.001 0.000 0.253 207 G C 0.287 175.235 174.900 0.080 0.000 0.979 207 G CA 0.210 45.362 45.100 0.086 0.000 0.641 207 G HN 0.502 nan 8.290 nan 0.000 0.530 208 T N 1.589 116.188 114.554 0.075 0.000 2.761 208 T HA 0.500 4.850 4.350 0.001 0.000 0.296 208 T C 0.382 175.070 174.700 -0.021 0.000 0.934 208 T CA 0.958 63.118 62.100 0.101 0.000 1.091 208 T CB 1.551 70.605 68.868 0.310 0.000 0.896 208 T HN 0.384 nan 8.240 nan 0.000 0.515 209 T N 4.744 119.302 114.554 0.006 0.000 2.837 209 T HA 0.534 4.885 4.350 0.001 0.000 0.285 209 T C -0.632 174.061 174.700 -0.013 0.000 0.984 209 T CA -0.939 61.150 62.100 -0.018 0.000 1.049 209 T CB 0.220 69.083 68.868 -0.008 0.000 0.947 209 T HN 0.340 nan 8.240 nan 0.000 0.472 210 R N 3.860 124.341 120.500 -0.032 0.000 2.604 210 R HA 0.334 4.675 4.340 0.001 0.000 0.281 210 R C -0.879 175.396 176.300 -0.040 0.000 1.020 210 R CA -0.719 55.363 56.100 -0.030 0.000 0.899 210 R CB 1.665 31.942 30.300 -0.038 0.000 1.205 210 R HN 0.729 nan 8.270 nan 0.000 0.450 211 E N 2.143 122.325 120.200 -0.031 0.000 2.167 211 E HA 0.302 4.653 4.350 0.001 0.000 0.284 211 E C -0.394 176.178 176.600 -0.046 0.000 1.016 211 E CA -0.558 55.822 56.400 -0.035 0.000 0.817 211 E CB 2.094 31.781 29.700 -0.022 0.000 1.080 211 E HN 0.122 nan 8.360 nan 0.000 0.397 212 V N 3.441 123.314 119.914 -0.068 0.000 2.513 212 V HA 0.313 4.434 4.120 0.001 0.000 0.299 212 V C 0.058 176.106 176.094 -0.076 0.000 1.035 212 V CA -0.858 61.390 62.300 -0.086 0.000 0.889 212 V CB 1.744 33.476 31.823 -0.151 0.000 0.988 212 V HN 0.497 nan 8.190 nan 0.000 0.440 213 R N 3.407 123.871 120.500 -0.058 0.000 2.198 213 R HA 0.597 4.938 4.340 0.001 0.000 0.339 213 R C -0.764 175.500 176.300 -0.060 0.000 1.020 213 R CA -0.229 55.844 56.100 -0.045 0.000 0.864 213 R CB 0.902 31.190 30.300 -0.019 0.000 1.105 213 R HN 0.693 nan 8.270 nan 0.000 0.463 214 V N 0.452 120.312 119.914 -0.089 0.000 2.919 214 V HA 0.667 4.788 4.120 0.001 0.000 0.316 214 V C -0.603 175.407 176.094 -0.140 0.000 1.077 214 V CA -1.054 61.173 62.300 -0.120 0.000 0.977 214 V CB 2.047 33.784 31.823 -0.143 0.000 1.039 214 V HN 0.664 nan 8.190 nan 0.000 0.441 215 K N 2.281 122.593 120.400 -0.146 0.000 2.358 215 K HA 0.414 4.734 4.320 0.001 0.000 0.260 215 K C -1.176 175.347 176.600 -0.129 0.000 0.956 215 K CA -0.601 55.633 56.287 -0.090 0.000 0.834 215 K CB 1.113 33.602 32.500 -0.018 0.000 1.102 215 K HN 0.814 nan 8.250 nan 0.000 0.431 216 W N 2.786 124.044 121.300 -0.071 0.000 2.193 216 W HA 0.081 4.741 4.660 0.001 0.000 0.338 216 W C 0.585 177.026 176.519 -0.130 0.000 1.310 216 W CA -0.224 57.064 57.345 -0.096 0.000 1.243 216 W CB 0.407 29.866 29.460 -0.002 0.000 1.165 216 W HN 0.357 nan 8.180 nan 0.000 0.566 217 R N 3.056 123.537 120.500 -0.032 0.000 2.248 217 R HA 0.159 4.500 4.340 0.001 0.000 0.337 217 R C -1.184 175.187 176.300 0.119 0.000 1.106 217 R CA -0.537 55.475 56.100 -0.146 0.000 0.959 217 R CB -0.457 29.402 30.300 -0.736 0.000 1.075 217 R HN 0.359 nan 8.270 nan 0.000 0.480 218 Y N 2.383 122.711 120.300 0.047 0.000 2.341 218 Y HA 0.480 5.031 4.550 0.001 0.000 0.337 218 Y C -0.754 175.179 175.900 0.055 0.000 1.014 218 Y CA -0.900 57.234 58.100 0.057 0.000 1.111 218 Y CB 1.239 39.724 38.460 0.042 0.000 1.194 218 Y HN 0.196 nan 8.280 nan 0.000 0.462 219 V N 9.121 128.736 119.914 -0.499 0.000 2.350 219 V HA 0.356 4.476 4.120 0.001 0.000 0.285 219 V C -2.142 173.502 176.094 -0.751 0.000 1.014 219 V CA -2.007 60.058 62.300 -0.391 0.000 0.831 219 V CB 1.178 32.898 31.823 -0.172 0.000 1.000 219 V HN 0.709 nan 8.190 nan 0.000 0.433 220 P HA 0.087 nan 4.420 nan 0.000 0.270 220 P C -0.337 176.863 177.300 -0.166 0.000 1.223 220 P CA -0.205 62.723 63.100 -0.288 0.000 0.785 220 P CB 1.048 32.768 31.700 0.034 0.000 0.923 221 E N 0.439 120.598 120.200 -0.070 0.000 2.384 221 E HA 0.219 4.569 4.350 0.001 0.000 0.266 221 E C 1.333 177.927 176.600 -0.011 0.000 1.012 221 E CA 0.528 56.909 56.400 -0.032 0.000 0.901 221 E CB -0.074 29.630 29.700 0.006 0.000 0.967 221 E HN 0.557 nan 8.360 nan 0.000 0.435 222 G N 2.999 111.795 108.800 -0.007 0.000 2.709 222 G HA2 0.020 3.980 3.960 0.001 0.000 0.208 222 G HA3 0.020 3.980 3.960 0.001 0.000 0.208 222 G C -0.198 174.707 174.900 0.009 0.000 1.129 222 G CA -0.011 45.090 45.100 0.002 0.000 0.793 222 G HN 0.411 nan 8.290 nan 0.000 0.524 223 V N 2.396 122.320 119.914 0.016 0.000 2.389 223 V HA 0.505 4.626 4.120 0.001 0.000 0.264 223 V C 1.169 177.273 176.094 0.017 0.000 1.049 223 V CA -0.730 61.582 62.300 0.019 0.000 0.932 223 V CB 0.429 32.276 31.823 0.040 0.000 1.011 223 V HN 0.231 nan 8.190 nan 0.000 0.475 224 G N 3.511 112.318 108.800 0.011 0.000 2.353 224 G HA2 0.008 3.968 3.960 0.001 0.000 0.239 224 G HA3 0.008 3.968 3.960 0.001 0.000 0.239 224 G C 0.045 174.953 174.900 0.014 0.000 1.295 224 G CA -0.226 44.881 45.100 0.012 0.000 0.884 224 G HN 0.742 nan 8.290 nan 0.000 0.537 225 D N 1.610 122.019 120.400 0.015 0.000 2.417 225 D HA -0.047 4.594 4.640 0.001 0.000 0.250 225 D C 1.512 177.821 176.300 0.015 0.000 1.166 225 D CA -0.515 53.495 54.000 0.017 0.000 0.881 225 D CB 1.135 41.945 40.800 0.017 0.000 1.164 225 D HN 0.146 nan 8.370 nan 0.000 0.467 226 L N 5.420 126.654 121.223 0.018 0.000 2.187 226 L HA -0.178 4.163 4.340 0.001 0.000 0.213 226 L C 2.197 179.076 176.870 0.015 0.000 1.100 226 L CA 2.028 56.879 54.840 0.018 0.000 0.765 226 L CB -0.526 41.548 42.059 0.025 0.000 0.904 226 L HN 0.585 nan 8.230 nan 0.000 0.437 227 A N -1.868 120.961 122.820 0.015 0.000 1.902 227 A HA -0.190 4.131 4.320 0.001 0.000 0.217 227 A C 2.243 179.830 177.584 0.004 0.000 1.181 227 A CA 2.132 54.175 52.037 0.009 0.000 0.623 227 A CB -1.048 17.956 19.000 0.007 0.000 0.818 227 A HN 0.477 nan 8.150 nan 0.000 0.443 228 T N 0.049 114.606 114.554 0.005 0.000 2.881 228 T HA -0.027 4.324 4.350 0.001 0.000 0.270 228 T C 1.620 176.321 174.700 0.003 0.000 1.068 228 T CA 1.493 63.595 62.100 0.003 0.000 1.131 228 T CB -0.296 68.575 68.868 0.005 0.000 0.871 228 T HN 0.457 nan 8.240 nan 0.000 0.479 229 I N 0.688 121.261 120.570 0.004 0.000 3.035 229 I HA 0.115 4.286 4.170 0.001 0.000 0.271 229 I C 2.762 178.881 176.117 0.003 0.000 1.190 229 I CA 0.218 61.520 61.300 0.003 0.000 1.472 229 I CB -0.413 37.589 38.000 0.004 0.000 1.116 229 I HN 0.127 nan 8.210 nan 0.000 0.443 230 A N 2.915 125.737 122.820 0.004 0.000 1.882 230 A HA -0.221 4.099 4.320 0.001 0.000 0.220 230 A C 0.176 177.761 177.584 0.002 0.000 1.253 230 A CA 2.498 54.538 52.037 0.004 0.000 0.664 230 A CB -2.376 16.627 19.000 0.005 0.000 0.838 230 A HN 0.296 nan 8.150 nan 0.000 0.460 231 P HA -0.126 nan 4.420 nan 0.000 0.222 231 P C 1.062 178.362 177.300 -0.001 0.000 1.142 231 P CA 1.929 65.028 63.100 -0.001 0.000 0.788 231 P CB -0.367 31.332 31.700 -0.002 0.000 0.767 232 S N -1.851 113.849 115.700 -0.000 0.000 2.577 232 S HA 0.172 4.643 4.470 0.001 0.000 0.219 232 S C 0.796 175.396 174.600 -0.001 0.000 0.962 232 S CA -0.561 57.639 58.200 -0.001 0.000 0.921 232 S CB -0.808 62.392 63.200 -0.001 0.000 0.789 232 S HN 0.017 nan 8.310 nan 0.000 0.497 233 I N 4.467 125.037 120.570 0.000 0.000 2.533 233 I HA 0.202 4.372 4.170 0.001 0.000 0.284 233 I C 0.514 176.631 176.117 -0.000 0.000 1.109 233 I CA -0.350 60.950 61.300 -0.000 0.000 1.412 233 I CB 0.497 38.497 38.000 0.001 0.000 1.396 233 I HN 0.289 nan 8.210 nan 0.000 0.543 234 R N 6.274 126.774 120.500 -0.001 0.000 2.460 234 R HA 0.700 5.041 4.340 0.001 0.000 0.303 234 R C -0.601 175.698 176.300 -0.002 0.000 0.968 234 R CA -0.767 55.332 56.100 -0.001 0.000 0.889 234 R CB 0.887 31.186 30.300 -0.002 0.000 1.123 234 R HN 0.552 nan 8.270 nan 0.000 0.455 235 A N 4.660 127.479 122.820 -0.001 0.000 2.520 235 A HA 0.239 4.560 4.320 0.001 0.000 0.235 235 A C -1.528 176.055 177.584 -0.002 0.000 1.065 235 A CA -0.886 51.150 52.037 -0.001 0.000 0.764 235 A CB -0.623 18.376 19.000 -0.001 0.000 1.002 235 A HN 0.697 nan 8.150 nan 0.000 0.502 236 P HA 0.107 nan 4.420 nan 0.000 0.267 236 P C -0.854 176.444 177.300 -0.003 0.000 1.205 236 P CA 0.362 63.461 63.100 -0.003 0.000 0.765 236 P CB 0.592 32.290 31.700 -0.003 0.000 0.828 237 Q N 1.847 121.645 119.800 -0.003 0.000 2.345 237 Q HA 0.470 4.811 4.340 0.001 0.000 0.268 237 Q C -0.004 175.994 176.000 -0.003 0.000 1.054 237 Q CA -1.083 54.718 55.803 -0.003 0.000 0.835 237 Q CB 2.377 31.114 28.738 -0.002 0.000 1.339 237 Q HN 0.456 nan 8.270 nan 0.000 0.447 238 L N 1.710 122.931 121.223 -0.002 0.000 2.469 238 L HA 0.249 4.589 4.340 0.001 0.000 0.253 238 L C 0.322 177.191 176.870 -0.002 0.000 1.143 238 L CA -0.430 54.408 54.840 -0.003 0.000 0.804 238 L CB 0.505 42.563 42.059 -0.002 0.000 1.214 238 L HN 0.683 nan 8.230 nan 0.000 0.476 285 Y N 0.301 120.709 120.300 0.181 0.000 2.457 285 Y HA 0.225 4.776 4.550 0.001 0.000 0.263 285 Y C 1.627 177.633 175.900 0.175 0.000 1.164 285 Y CA -0.236 57.993 58.100 0.214 0.000 1.274 285 Y CB 0.153 38.670 38.460 0.096 0.000 1.097 285 Y HN 0.383 nan 8.280 nan 0.000 0.523 286 N N 0.913 119.753 118.700 0.234 0.000 2.479 286 N HA 0.126 4.867 4.740 0.001 0.000 0.257 286 N C -0.537 175.057 175.510 0.140 0.000 1.232 286 N CA -0.232 52.916 53.050 0.164 0.000 0.920 286 N CB 0.763 39.313 38.487 0.106 0.000 1.105 286 N HN 0.044 nan 8.380 nan 0.000 0.444 287 I N 1.358 122.005 120.570 0.128 0.000 2.598 287 I HA -0.008 4.163 4.170 0.001 0.000 0.284 287 I C 1.449 177.605 176.117 0.066 0.000 1.140 287 I CA 0.572 61.943 61.300 0.118 0.000 1.420 287 I CB 0.291 38.359 38.000 0.114 0.000 1.387 287 I HN 0.898 nan 8.210 nan 0.000 0.553 288 G N 3.867 112.700 108.800 0.054 0.000 2.176 288 G HA2 -0.268 3.692 3.960 0.001 0.000 0.232 288 G HA3 -0.268 3.692 3.960 0.001 0.000 0.232 288 G C 0.449 175.345 174.900 -0.006 0.000 0.986 288 G CA 0.162 45.270 45.100 0.012 0.000 0.643 288 G HN 0.681 nan 8.290 nan 0.000 0.522 289 S N 0.348 116.055 115.700 0.011 0.000 2.537 289 S HA 0.422 4.893 4.470 0.001 0.000 0.286 289 S C 1.894 176.478 174.600 -0.027 0.000 1.299 289 S CA 1.183 59.381 58.200 -0.003 0.000 1.067 289 S CB 0.706 63.913 63.200 0.011 0.000 0.864 289 S HN 0.443 nan 8.310 nan 0.000 0.494 290 T N 4.238 118.772 114.554 -0.033 0.000 2.708 290 T HA -0.090 4.261 4.350 0.001 0.000 0.266 290 T C 1.001 175.698 174.700 -0.005 0.000 1.037 290 T CA 1.640 63.716 62.100 -0.040 0.000 1.146 290 T CB -0.334 68.500 68.868 -0.057 0.000 0.865 290 T HN 0.675 nan 8.240 nan 0.000 0.435 291 D N 0.045 120.442 120.400 -0.004 0.000 2.249 291 D HA 0.266 4.906 4.640 0.001 0.000 0.205 291 D C 1.414 177.694 176.300 -0.034 0.000 0.962 291 D CA 0.949 54.958 54.000 0.014 0.000 0.860 291 D CB -0.282 40.523 40.800 0.008 0.000 0.955 291 D HN 0.510 nan 8.370 nan 0.000 0.505 292 G N 0.805 109.543 108.800 -0.103 0.000 2.642 292 G HA2 -0.247 3.714 3.960 0.001 0.000 0.231 292 G HA3 -0.247 3.714 3.960 0.001 0.000 0.231 292 G C 0.186 174.892 174.900 -0.324 0.000 1.338 292 G CA -0.053 44.881 45.100 -0.276 0.000 0.883 292 G HN 0.268 nan 8.290 nan 0.000 0.570 293 F N -1.600 118.120 119.950 -0.383 0.000 2.767 293 F HA 0.609 5.137 4.527 0.001 0.000 0.323 293 F C 0.790 176.334 175.800 -0.426 0.000 1.091 293 F CA -0.833 56.826 58.000 -0.567 0.000 1.192 293 F CB -0.078 38.204 39.000 -1.197 0.000 1.056 293 F HN 0.334 nan 8.300 nan 0.000 0.571 294 L N 5.009 125.982 121.223 -0.417 0.000 2.360 294 L HA 0.315 4.656 4.340 0.001 0.000 0.276 294 L C -1.811 174.998 176.870 -0.101 0.000 1.121 294 L CA -1.836 52.866 54.840 -0.230 0.000 0.845 294 L CB 0.357 42.293 42.059 -0.205 0.000 1.143 294 L HN -0.078 nan 8.230 nan 0.000 0.452 295 P HA 0.083 nan 4.420 nan 0.000 0.274 295 P C -0.380 176.864 177.300 -0.093 0.000 1.246 295 P CA -0.453 62.641 63.100 -0.011 0.000 0.795 295 P CB 0.856 32.602 31.700 0.076 0.000 1.006 296 V N -0.065 119.750 119.914 -0.165 0.000 3.032 296 V HA -0.059 4.061 4.120 0.001 0.000 0.307 296 V C 1.637 177.685 176.094 -0.078 0.000 1.097 296 V CA 0.227 62.379 62.300 -0.248 0.000 1.191 296 V CB -0.684 30.870 31.823 -0.449 0.000 0.964 296 V HN 0.597 nan 8.190 nan 0.000 0.494 297 I N 0.377 120.960 120.570 0.022 0.000 3.578 297 I HA 0.661 4.831 4.170 0.001 0.000 0.295 297 I C 0.794 176.956 176.117 0.076 0.000 1.280 297 I CA 0.691 62.038 61.300 0.077 0.000 1.347 297 I CB -0.361 37.715 38.000 0.125 0.000 1.051 297 I HN 1.055 nan 8.210 nan 0.000 0.460 298 G N 1.435 110.262 108.800 0.046 0.000 2.313 298 G HA2 0.223 4.184 3.960 0.001 0.000 0.296 298 G HA3 0.223 4.184 3.960 0.001 0.000 0.296 298 G C -3.215 171.693 174.900 0.013 0.000 1.356 298 G CA -0.832 44.293 45.100 0.040 0.000 0.833 298 G HN -0.079 nan 8.290 nan 0.000 0.552 299 P HA 0.205 nan 4.420 nan 0.000 0.261 299 P C 0.043 177.363 177.300 0.033 0.000 1.173 299 P CA 0.171 63.277 63.100 0.010 0.000 0.760 299 P CB 0.849 32.564 31.700 0.025 0.000 0.783 300 V N 5.854 125.766 119.914 -0.004 0.000 2.406 300 V HA 0.088 4.209 4.120 0.001 0.000 0.272 300 V C 1.818 177.971 176.094 0.099 0.000 1.043 300 V CA -0.086 62.238 62.300 0.040 0.000 0.915 300 V CB 0.667 32.436 31.823 -0.090 0.000 0.988 300 V HN 0.528 nan 8.190 nan 0.000 0.466 301 I N 1.210 121.892 120.570 0.186 0.000 3.783 301 I HA 0.414 4.584 4.170 0.001 0.000 0.310 301 I C 0.246 176.551 176.117 0.314 0.000 1.274 301 I CA 0.184 61.603 61.300 0.199 0.000 1.294 301 I CB 0.326 38.436 38.000 0.183 0.000 1.051 301 I HN 0.595 nan 8.210 nan 0.000 0.435 302 W N 1.373 122.749 121.300 0.128 0.000 3.248 302 W HA 0.575 5.236 4.660 0.001 0.000 0.311 302 W C -1.970 174.660 176.519 0.185 0.000 1.258 302 W CA -0.576 56.850 57.345 0.135 0.000 1.191 302 W CB 1.135 30.682 29.460 0.146 0.000 1.389 302 W HN -0.006 nan 8.180 nan 0.000 0.561 303 E N 3.123 122.729 120.200 -0.989 0.000 2.321 303 E HA 0.367 4.717 4.350 0.001 0.000 0.281 303 E C -1.545 174.335 176.600 -1.200 0.000 0.910 303 E CA -0.565 55.331 56.400 -0.840 0.000 0.770 303 E CB 2.189 31.691 29.700 -0.330 0.000 1.225 303 E HN 0.274 nan 8.360 nan 0.000 0.417 304 S N 2.524 117.662 115.700 -0.937 0.000 2.565 304 S HA 0.157 4.628 4.470 0.001 0.000 0.276 304 S C 0.054 174.510 174.600 -0.239 0.000 1.326 304 S CA -0.076 57.800 58.200 -0.541 0.000 1.045 304 S CB 0.660 63.715 63.200 -0.243 0.000 0.918 304 S HN 0.535 nan 8.310 nan 0.000 0.505 305 E N 2.755 122.871 120.200 -0.140 0.000 2.736 305 E HA 0.263 4.614 4.350 0.001 0.000 0.208 305 E C 0.661 177.250 176.600 -0.018 0.000 0.996 305 E CA -0.447 55.910 56.400 -0.072 0.000 1.104 305 E CB 0.700 30.359 29.700 -0.068 0.000 1.111 305 E HN 0.676 nan 8.360 nan 0.000 0.455 306 G N 0.363 109.172 108.800 0.016 0.000 2.890 306 G HA2 0.193 4.154 3.960 0.001 0.000 0.189 306 G HA3 0.193 4.154 3.960 0.001 0.000 0.189 306 G C 0.606 175.540 174.900 0.057 0.000 1.342 306 G CA -0.543 44.589 45.100 0.053 0.000 1.026 306 G HN 0.035 nan 8.290 nan 0.000 0.579 307 L N -0.582 120.682 121.223 0.069 0.000 1.989 307 L HA 0.173 4.514 4.340 0.001 0.000 0.211 307 L C 1.102 177.903 176.870 -0.114 0.000 1.071 307 L CA 1.119 55.925 54.840 -0.056 0.000 0.749 307 L CB -0.815 41.157 42.059 -0.145 0.000 0.890 307 L HN 0.297 nan 8.230 nan 0.000 0.431 308 F N -0.749 119.233 119.950 0.054 0.000 2.406 308 F HA 0.266 4.793 4.527 0.001 0.000 0.327 308 F C 1.081 176.906 175.800 0.043 0.000 1.153 308 F CA -0.311 57.721 58.000 0.053 0.000 1.218 308 F CB 0.130 39.167 39.000 0.063 0.000 1.215 308 F HN -0.137 nan 8.300 nan 0.000 0.570 309 R N 1.621 122.286 120.500 0.274 0.000 2.207 309 R HA 0.724 5.064 4.340 0.001 0.000 0.334 309 R C -1.523 174.951 176.300 0.291 0.000 1.013 309 R CA -0.306 55.940 56.100 0.244 0.000 0.858 309 R CB 0.381 30.829 30.300 0.247 0.000 1.094 309 R HN 0.810 nan 8.270 nan 0.000 0.457 310 A N 4.364 127.341 122.820 0.263 0.000 2.547 310 A HA 0.580 4.901 4.320 0.001 0.000 0.297 310 A C -1.930 175.844 177.584 0.316 0.000 1.056 310 A CA -0.719 51.474 52.037 0.261 0.000 0.688 310 A CB 1.121 20.195 19.000 0.122 0.000 1.282 310 A HN 0.804 nan 8.150 nan 0.000 0.400 311 Y N -0.104 120.487 120.300 0.484 0.000 2.713 311 Y HA 0.789 5.339 4.550 0.001 0.000 0.335 311 Y C -1.563 174.671 175.900 0.556 0.000 1.222 311 Y CA -1.718 56.624 58.100 0.403 0.000 1.061 311 Y CB 0.863 39.416 38.460 0.154 0.000 1.314 311 Y HN 0.505 nan 8.280 nan 0.000 0.453 312 I N 2.438 123.468 120.570 0.768 0.000 2.404 312 I HA 0.559 4.730 4.170 0.001 0.000 0.293 312 I C -0.457 175.927 176.117 0.444 0.000 0.992 312 I CA -0.483 61.107 61.300 0.484 0.000 1.149 312 I CB 1.580 39.850 38.000 0.451 0.000 1.315 312 I HN 0.751 nan 8.210 nan 0.000 0.446 313 S N 3.222 119.115 115.700 0.322 0.000 2.671 313 S HA 0.585 5.056 4.470 0.001 0.000 0.299 313 S C -0.329 174.368 174.600 0.161 0.000 1.116 313 S CA -0.632 57.721 58.200 0.254 0.000 0.912 313 S CB 2.205 65.580 63.200 0.291 0.000 1.130 313 S HN 0.687 nan 8.310 nan 0.000 0.501 314 S N 0.787 116.562 115.700 0.126 0.000 2.498 314 S HA 0.649 5.120 4.470 0.001 0.000 0.324 314 S C -0.750 173.907 174.600 0.095 0.000 1.071 314 S CA -0.626 57.634 58.200 0.100 0.000 1.113 314 S CB 0.589 63.833 63.200 0.074 0.000 0.976 314 S HN 0.368 nan 8.310 nan 0.000 0.462 315 V N 3.566 123.549 119.914 0.114 0.000 2.427 315 V HA 0.620 4.741 4.120 0.001 0.000 0.286 315 V C 0.681 176.852 176.094 0.129 0.000 1.034 315 V CA -0.540 61.828 62.300 0.113 0.000 0.893 315 V CB 1.543 33.434 31.823 0.114 0.000 0.982 315 V HN 1.022 nan 8.190 nan 0.000 0.452 316 T N 0.892 115.500 114.554 0.092 0.000 2.749 316 T HA 0.422 4.773 4.350 0.001 0.000 0.287 316 T C -0.104 174.657 174.700 0.101 0.000 0.970 316 T CA -0.887 61.259 62.100 0.076 0.000 0.980 316 T CB 0.923 69.811 68.868 0.033 0.000 0.924 316 T HN 0.769 nan 8.240 nan 0.000 0.456 317 D N 3.127 123.618 120.400 0.152 0.000 2.273 317 D HA 0.140 4.781 4.640 0.001 0.000 0.247 317 D C 1.598 177.940 176.300 0.069 0.000 1.313 317 D CA -0.040 54.034 54.000 0.123 0.000 0.974 317 D CB -0.387 40.514 40.800 0.168 0.000 1.157 317 D HN 0.645 nan 8.370 nan 0.000 0.533 318 G N -1.584 107.248 108.800 0.054 0.000 2.882 318 G HA2 -0.042 3.919 3.960 0.001 0.000 0.206 318 G HA3 -0.042 3.919 3.960 0.001 0.000 0.206 318 G C -0.100 174.819 174.900 0.032 0.000 1.155 318 G CA 0.050 45.172 45.100 0.037 0.000 0.800 318 G HN 0.403 nan 8.290 nan 0.000 0.524 319 D N -0.337 120.085 120.400 0.036 0.000 2.804 319 D HA 0.261 4.901 4.640 0.001 0.000 0.308 319 D C 1.539 177.846 176.300 0.011 0.000 1.371 319 D CA -0.023 53.991 54.000 0.024 0.000 0.823 319 D CB 0.113 40.929 40.800 0.028 0.000 1.126 319 D HN 0.123 nan 8.370 nan 0.000 0.467 320 G N 1.662 110.469 108.800 0.011 0.000 2.352 320 G HA2 -0.365 3.595 3.960 0.001 0.000 0.295 320 G HA3 -0.365 3.595 3.960 0.001 0.000 0.295 320 G C 0.498 175.384 174.900 -0.025 0.000 0.991 320 G CA 0.675 45.774 45.100 -0.001 0.000 0.796 320 G HN 0.373 nan 8.290 nan 0.000 0.511 321 K N 0.779 121.155 120.400 -0.040 0.000 2.281 321 K HA 0.477 4.798 4.320 0.001 0.000 0.272 321 K C 0.274 176.735 176.600 -0.232 0.000 1.048 321 K CA -0.505 55.707 56.287 -0.125 0.000 0.898 321 K CB 0.539 32.961 32.500 -0.130 0.000 1.128 321 K HN 0.080 nan 8.250 nan 0.000 0.460 322 S N 3.220 118.794 115.700 -0.210 0.000 2.572 322 S HA 0.170 4.640 4.470 0.001 0.000 0.279 322 S C -0.551 173.833 174.600 -0.361 0.000 1.341 322 S CA -0.259 57.833 58.200 -0.181 0.000 1.043 322 S CB 0.276 63.431 63.200 -0.075 0.000 0.887 322 S HN 0.510 nan 8.310 nan 0.000 0.516 323 H N 1.309 120.391 119.070 0.020 0.000 2.806 323 H HA 0.345 4.902 4.556 0.001 0.000 0.367 323 H C -0.652 174.690 175.328 0.023 0.000 1.136 323 H CA -0.708 55.350 56.048 0.016 0.000 1.178 323 H CB 1.434 31.204 29.762 0.012 0.000 1.718 323 H HN 0.463 nan 8.280 nan 0.000 0.540 324 K N 2.241 122.731 120.400 0.149 0.000 2.234 324 K HA 0.442 4.763 4.320 0.001 0.000 0.277 324 K C -0.673 175.960 176.600 0.056 0.000 1.038 324 K CA -0.590 55.753 56.287 0.093 0.000 0.888 324 K CB 1.630 34.171 32.500 0.069 0.000 1.091 324 K HN 0.153 nan 8.250 nan 0.000 0.467 325 V N 1.895 121.830 119.914 0.035 0.000 2.540 325 V HA 0.382 4.502 4.120 0.001 0.000 0.302 325 V C 0.431 176.432 176.094 -0.155 0.000 1.035 325 V CA -1.033 61.242 62.300 -0.042 0.000 0.873 325 V CB 1.896 33.722 31.823 0.005 0.000 0.992 325 V HN 0.921 nan 8.190 nan 0.000 0.428 326 G N 2.399 110.947 108.800 -0.419 0.000 2.420 326 G HA2 0.587 4.547 3.960 0.001 0.000 0.284 326 G HA3 0.587 4.547 3.960 0.001 0.000 0.284 326 G C -1.376 173.184 174.900 -0.567 0.000 1.177 326 G CA -0.163 44.389 45.100 -0.913 0.000 0.841 326 G HN 0.563 nan 8.290 nan 0.000 0.527 327 F N 3.162 122.733 119.950 -0.632 0.000 2.557 327 F HA 0.664 5.192 4.527 0.001 0.000 0.316 327 F C -1.183 174.481 175.800 -0.227 0.000 1.141 327 F CA -1.283 56.424 58.000 -0.489 0.000 0.922 327 F CB 1.909 40.382 39.000 -0.879 0.000 1.194 327 F HN 0.445 nan 8.300 nan 0.000 0.443 328 L N 6.955 127.646 121.223 -0.886 0.000 2.482 328 L HA 0.592 4.933 4.340 0.001 0.000 0.263 328 L C -1.861 174.668 176.870 -0.568 0.000 0.957 328 L CA -0.558 54.018 54.840 -0.440 0.000 0.836 328 L CB 2.112 44.104 42.059 -0.112 0.000 1.324 328 L HN 0.914 nan 8.230 nan 0.000 0.406 329 R N 5.222 125.595 120.500 -0.211 0.000 2.343 329 R HA 0.639 4.979 4.340 0.001 0.000 0.320 329 R C -1.126 175.222 176.300 0.081 0.000 0.956 329 R CA -0.589 55.455 56.100 -0.094 0.000 0.836 329 R CB 1.139 31.465 30.300 0.043 0.000 1.151 329 R HN 0.756 nan 8.270 nan 0.000 0.450 330 I N 8.509 129.071 120.570 -0.014 0.000 2.307 330 I HA 0.236 4.406 4.170 0.001 0.000 0.287 330 I C -1.432 174.619 176.117 -0.110 0.000 1.054 330 I CA -2.166 59.117 61.300 -0.029 0.000 1.218 330 I CB 1.810 39.645 38.000 -0.276 0.000 1.398 330 I HN 0.552 nan 8.210 nan 0.000 0.475 331 P HA -0.027 nan 4.420 nan 0.000 0.219 331 P C 0.624 177.857 177.300 -0.112 0.000 1.154 331 P CA 1.044 64.096 63.100 -0.080 0.000 0.826 331 P CB 0.655 32.314 31.700 -0.069 0.000 0.795 332 T N -2.965 111.477 114.554 -0.187 0.000 2.769 332 T HA 0.421 4.771 4.350 0.001 0.000 0.306 332 T C -0.973 173.570 174.700 -0.261 0.000 1.400 332 T CA -0.415 61.594 62.100 -0.151 0.000 1.007 332 T CB 0.438 69.270 68.868 -0.059 0.000 1.392 332 T HN -0.238 nan 8.240 nan 0.000 0.500 333 Y N 0.811 121.213 120.300 0.169 0.000 2.445 333 Y HA 0.300 4.850 4.550 0.001 0.000 0.247 333 Y C 1.595 177.613 175.900 0.196 0.000 1.129 333 Y CA -0.264 58.042 58.100 0.342 0.000 1.251 333 Y CB 0.774 39.405 38.460 0.284 0.000 1.176 333 Y HN 0.572 nan 8.280 nan 0.000 0.522 334 S N 1.691 117.449 115.700 0.097 0.000 3.363 334 S HA 0.001 4.472 4.470 0.001 0.000 0.267 334 S C 1.086 175.494 174.600 -0.319 0.000 1.288 334 S CA -0.995 57.132 58.200 -0.122 0.000 0.948 334 S CB -0.856 62.266 63.200 -0.130 0.000 1.397 334 S HN 0.525 nan 8.310 nan 0.000 0.493 335 W N 2.702 123.676 121.300 -0.542 0.000 2.308 335 W HA -0.256 4.404 4.660 0.001 0.000 0.301 335 W C 0.884 176.945 176.519 -0.762 0.000 1.220 335 W CA 1.372 58.292 57.345 -0.710 0.000 1.240 335 W CB -1.264 27.569 29.460 -1.045 0.000 1.142 335 W HN 0.589 nan 8.180 nan 0.000 0.521 336 Q N 0.404 119.393 119.800 -1.351 0.000 2.291 336 Q HA -0.124 4.217 4.340 0.001 0.000 0.205 336 Q C 1.108 176.742 176.000 -0.610 0.000 0.970 336 Q CA 1.446 56.456 55.803 -1.321 0.000 0.876 336 Q CB -0.305 27.736 28.738 -1.162 0.000 0.935 336 Q HN 0.245 nan 8.270 nan 0.000 0.455 337 D N -0.043 120.094 120.400 -0.439 0.000 2.328 337 D HA 0.075 4.715 4.640 0.001 0.000 0.226 337 D C 0.166 176.377 176.300 -0.148 0.000 1.066 337 D CA 0.279 54.146 54.000 -0.221 0.000 0.861 337 D CB 0.113 40.803 40.800 -0.183 0.000 0.912 337 D HN 0.260 nan 8.370 nan 0.000 0.521 338 M N 1.112 120.609 119.600 -0.172 0.000 2.239 338 M HA 0.019 4.499 4.480 0.001 0.000 0.348 338 M C 0.420 176.708 176.300 -0.021 0.000 1.239 338 M CA 0.297 55.534 55.300 -0.106 0.000 1.114 338 M CB 0.650 33.164 32.600 -0.142 0.000 1.641 338 M HN -0.167 nan 8.290 nan 0.000 0.453 339 E N 2.959 123.134 120.200 -0.042 0.000 2.493 339 E HA -0.080 4.271 4.350 0.001 0.000 0.255 339 E C -0.410 176.186 176.600 -0.008 0.000 0.999 339 E CA 0.021 56.408 56.400 -0.022 0.000 0.934 339 E CB 0.091 29.772 29.700 -0.032 0.000 0.940 339 E HN 0.595 nan 8.360 nan 0.000 0.473 340 D N 0.872 121.277 120.400 0.008 0.000 3.070 340 D HA -0.217 4.424 4.640 0.001 0.000 0.210 340 D C -0.299 176.008 176.300 0.011 0.000 1.103 340 D CA 0.689 54.687 54.000 -0.005 0.000 0.980 340 D CB -1.622 39.166 40.800 -0.021 0.000 1.100 340 D HN 0.419 nan 8.370 nan 0.000 0.423 341 F N 2.311 122.214 119.950 -0.078 0.000 2.538 341 F HA 0.320 4.847 4.527 0.001 0.000 0.371 341 F C 0.393 176.162 175.800 -0.052 0.000 1.087 341 F CA -0.314 57.645 58.000 -0.068 0.000 1.250 341 F CB 0.708 39.663 39.000 -0.076 0.000 1.110 341 F HN -0.207 nan 8.300 nan 0.000 0.570 342 D N 8.206 127.998 120.400 -1.014 0.000 2.440 342 D HA 0.365 5.006 4.640 0.001 0.000 0.239 342 D C -1.848 173.767 176.300 -1.142 0.000 1.084 342 D CA -2.275 51.235 54.000 -0.817 0.000 0.843 342 D CB 1.675 42.241 40.800 -0.390 0.000 1.097 342 D HN 0.269 nan 8.370 nan 0.000 0.531 343 P HA -0.145 nan 4.420 nan 0.000 0.225 343 P C 0.961 178.155 177.300 -0.176 0.000 1.148 343 P CA 0.708 63.571 63.100 -0.395 0.000 0.779 343 P CB 0.285 31.947 31.700 -0.064 0.000 0.780 344 S N -1.005 114.575 115.700 -0.201 0.000 2.421 344 S HA 0.120 4.591 4.470 0.001 0.000 0.224 344 S C 1.483 176.023 174.600 -0.099 0.000 1.035 344 S CA 0.364 58.501 58.200 -0.105 0.000 0.953 344 S CB -1.298 61.848 63.200 -0.090 0.000 0.810 344 S HN 0.185 nan 8.310 nan 0.000 0.497 345 G N 2.775 111.483 108.800 -0.153 0.000 2.611 345 G HA2 0.472 4.432 3.960 0.001 0.000 0.273 345 G HA3 0.472 4.432 3.960 0.001 0.000 0.273 345 G C -2.503 172.343 174.900 -0.091 0.000 1.305 345 G CA -1.239 43.794 45.100 -0.112 0.000 1.010 345 G HN 0.418 nan 8.290 nan 0.000 0.509 346 P HA 0.186 nan 4.420 nan 0.000 0.268 346 P C -2.334 174.886 177.300 -0.132 0.000 1.205 346 P CA -0.824 62.226 63.100 -0.082 0.000 0.771 346 P CB 0.549 32.218 31.700 -0.053 0.000 0.858 347 P HA 0.058 nan 4.420 nan 0.000 0.269 347 P C -1.757 175.236 177.300 -0.512 0.000 1.217 347 P CA -1.197 61.527 63.100 -0.628 0.000 0.783 347 P CB -0.356 30.311 31.700 -1.722 0.000 0.898 348 P HA -0.130 nan 4.420 nan 0.000 0.220 348 P C 1.204 178.679 177.300 0.292 0.000 1.148 348 P CA 1.505 64.691 63.100 0.143 0.000 0.803 348 P CB -0.429 31.425 31.700 0.257 0.000 0.782 349 W N 0.789 122.236 121.300 0.246 0.000 2.519 349 W HA 0.156 4.817 4.660 0.001 0.000 0.266 349 W C 1.653 178.263 176.519 0.153 0.000 1.253 349 W CA 0.422 57.867 57.345 0.166 0.000 1.274 349 W CB -1.518 27.972 29.460 0.050 0.000 1.114 349 W HN -0.041 nan 8.180 nan 0.000 0.596 350 E N 0.630 120.846 120.200 0.027 0.000 2.170 350 E HA -0.172 4.179 4.350 0.001 0.000 0.191 350 E C 2.007 178.662 176.600 0.092 0.000 0.981 350 E CA 1.115 57.565 56.400 0.084 0.000 0.830 350 E CB -0.122 29.563 29.700 -0.025 0.000 0.775 350 E HN 0.461 nan 8.360 nan 0.000 0.470 351 E N -0.088 120.186 120.200 0.124 0.000 2.216 351 E HA -0.144 4.207 4.350 0.001 0.000 0.192 351 E C 1.646 178.291 176.600 0.075 0.000 0.988 351 E CA 0.282 56.764 56.400 0.137 0.000 0.834 351 E CB 0.035 29.877 29.700 0.237 0.000 0.772 351 E HN 0.181 nan 8.360 nan 0.000 0.479 352 F N 1.032 120.929 119.950 -0.088 0.000 2.146 352 F HA -0.078 4.450 4.527 0.001 0.000 0.298 352 F C 2.050 177.704 175.800 -0.243 0.000 1.096 352 F CA 1.472 59.257 58.000 -0.359 0.000 1.275 352 F CB -0.254 38.539 39.000 -0.345 0.000 1.008 352 F HN 0.063 nan 8.300 nan 0.000 0.480 353 A N 0.566 123.419 122.820 0.054 0.000 1.902 353 A HA -0.165 4.156 4.320 0.001 0.000 0.217 353 A C 2.205 179.701 177.584 -0.147 0.000 1.181 353 A CA 1.518 53.519 52.037 -0.061 0.000 0.623 353 A CB -0.537 18.452 19.000 -0.018 0.000 0.818 353 A HN 0.291 nan 8.150 nan 0.000 0.443 354 K N -0.034 120.304 120.400 -0.102 0.000 2.147 354 K HA -0.030 4.290 4.320 0.001 0.000 0.205 354 K C 1.752 178.233 176.600 -0.198 0.000 1.049 354 K CA 1.232 57.460 56.287 -0.099 0.000 0.936 354 K CB -0.566 31.919 32.500 -0.025 0.000 0.722 354 K HN 0.637 nan 8.250 nan 0.000 0.446 355 I N 0.798 121.177 120.570 -0.319 0.000 2.353 355 I HA -0.200 3.971 4.170 0.001 0.000 0.248 355 I C 2.053 177.702 176.117 -0.780 0.000 1.119 355 I CA 0.580 61.557 61.300 -0.538 0.000 1.417 355 I CB -0.194 37.417 38.000 -0.648 0.000 1.078 355 I HN -0.024 nan 8.210 nan 0.000 0.421 356 I N 0.699 120.900 120.570 -0.616 0.000 2.315 356 I HA -0.250 3.921 4.170 0.001 0.000 0.248 356 I C 2.551 178.572 176.117 -0.160 0.000 1.117 356 I CA 1.536 62.604 61.300 -0.388 0.000 1.404 356 I CB -1.208 36.621 38.000 -0.285 0.000 1.071 356 I HN 0.375 nan 8.210 nan 0.000 0.419 357 Q N 0.206 119.902 119.800 -0.174 0.000 2.030 357 Q HA -0.185 4.155 4.340 0.001 0.000 0.204 357 Q C 2.422 178.348 176.000 -0.123 0.000 0.986 357 Q CA 1.907 57.649 55.803 -0.102 0.000 0.843 357 Q CB -0.256 28.422 28.738 -0.100 0.000 0.904 357 Q HN 0.332 nan 8.270 nan 0.000 0.420 358 V N 0.712 120.473 119.914 -0.255 0.000 2.252 358 V HA -0.295 3.826 4.120 0.001 0.000 0.249 358 V C 2.023 178.030 176.094 -0.145 0.000 1.056 358 V CA 2.018 64.102 62.300 -0.360 0.000 1.022 358 V CB -0.840 30.511 31.823 -0.787 0.000 0.641 358 V HN 0.368 nan 8.190 nan 0.000 0.445 359 F N 0.343 120.151 119.950 -0.238 0.000 2.095 359 F HA -0.227 4.301 4.527 0.001 0.000 0.298 359 F C 2.795 178.662 175.800 0.112 0.000 1.104 359 F CA 1.251 59.194 58.000 -0.095 0.000 1.232 359 F CB -0.368 38.519 39.000 -0.187 0.000 0.987 359 F HN 0.148 nan 8.300 nan 0.000 0.475 360 S N -0.034 115.872 115.700 0.343 0.000 2.365 360 S HA -0.209 4.261 4.470 0.001 0.000 0.225 360 S C 2.071 176.708 174.600 0.061 0.000 1.039 360 S CA 1.707 60.020 58.200 0.187 0.000 1.033 360 S CB -0.441 62.812 63.200 0.087 0.000 0.887 360 S HN 0.262 nan 8.310 nan 0.000 0.447 361 S N 1.740 117.456 115.700 0.027 0.000 2.371 361 S HA 0.064 4.535 4.470 0.001 0.000 0.224 361 S C 1.067 175.660 174.600 -0.012 0.000 1.029 361 S CA 0.703 58.894 58.200 -0.014 0.000 0.978 361 S CB -0.141 63.031 63.200 -0.048 0.000 0.833 361 S HN 0.485 nan 8.310 nan 0.000 0.466 362 N N 0.998 119.695 118.700 -0.005 0.000 2.401 362 N HA 0.213 4.954 4.740 0.001 0.000 0.264 362 N C -0.486 175.038 175.510 0.024 0.000 1.238 362 N CA 0.139 53.184 53.050 -0.008 0.000 0.889 362 N CB 1.325 39.771 38.487 -0.068 0.000 1.196 362 N HN 0.174 nan 8.380 nan 0.000 0.511 363 T N -0.737 113.844 114.554 0.046 0.000 2.843 363 T HA 0.291 4.641 4.350 0.001 0.000 0.302 363 T C -0.061 174.666 174.700 0.045 0.000 1.232 363 T CA -0.323 61.795 62.100 0.030 0.000 1.009 363 T CB 1.860 70.701 68.868 -0.046 0.000 1.254 363 T HN 0.002 nan 8.240 nan 0.000 0.504 364 E N 0.368 120.589 120.200 0.035 0.000 2.447 364 E HA 0.536 4.887 4.350 0.001 0.000 0.204 364 E C 0.214 176.825 176.600 0.017 0.000 0.977 364 E CA -0.230 56.183 56.400 0.021 0.000 0.950 364 E CB 1.093 30.817 29.700 0.040 0.000 0.975 364 E HN 0.630 nan 8.360 nan 0.000 0.496 365 A N 0.885 123.732 122.820 0.046 0.000 2.599 365 A HA 0.644 4.965 4.320 0.001 0.000 0.290 365 A C -2.030 175.555 177.584 0.002 0.000 1.101 365 A CA -0.629 51.451 52.037 0.071 0.000 0.674 365 A CB 1.452 20.445 19.000 -0.012 0.000 1.277 365 A HN 0.074 nan 8.150 nan 0.000 0.419 366 L N 1.419 122.622 121.223 -0.033 0.000 2.439 366 L HA 0.594 4.934 4.340 0.001 0.000 0.270 366 L C -1.610 175.157 176.870 -0.172 0.000 0.972 366 L CA -0.503 54.171 54.840 -0.276 0.000 0.836 366 L CB 1.328 43.037 42.059 -0.584 0.000 1.255 366 L HN 0.748 nan 8.230 nan 0.000 0.404 367 I N 5.579 126.033 120.570 -0.193 0.000 2.331 367 I HA 0.365 4.536 4.170 0.001 0.000 0.292 367 I C -0.263 175.691 176.117 -0.272 0.000 0.998 367 I CA -0.390 60.841 61.300 -0.115 0.000 1.267 367 I CB 1.680 39.707 38.000 0.045 0.000 1.386 367 I HN 0.445 nan 8.210 nan 0.000 0.476 368 I N 5.392 125.864 120.570 -0.163 0.000 2.382 368 I HA 0.170 4.341 4.170 0.001 0.000 0.286 368 I C -0.549 175.483 176.117 -0.140 0.000 1.002 368 I CA -0.593 60.591 61.300 -0.193 0.000 1.135 368 I CB 1.614 39.639 38.000 0.041 0.000 1.288 368 I HN 0.482 nan 8.210 nan 0.000 0.448 369 D N 6.431 126.653 120.400 -0.297 0.000 2.365 369 D HA 0.049 4.690 4.640 0.001 0.000 0.237 369 D C 0.260 176.522 176.300 -0.064 0.000 1.190 369 D CA 0.294 54.236 54.000 -0.095 0.000 0.867 369 D CB 1.097 41.881 40.800 -0.026 0.000 1.050 369 D HN 0.486 nan 8.370 nan 0.000 0.491 370 Q N 2.761 122.569 119.800 0.012 0.000 2.194 370 Q HA 0.066 4.406 4.340 0.001 0.000 0.214 370 Q C 0.036 176.062 176.000 0.045 0.000 0.838 370 Q CA -0.207 55.603 55.803 0.013 0.000 0.972 370 Q CB 0.430 29.214 28.738 0.075 0.000 1.131 370 Q HN 0.674 nan 8.270 nan 0.000 0.498 371 T N -0.828 113.750 114.554 0.041 0.000 2.795 371 T HA 0.036 4.386 4.350 0.001 0.000 0.314 371 T C 0.472 175.213 174.700 0.068 0.000 1.069 371 T CA -0.217 61.925 62.100 0.070 0.000 1.071 371 T CB 0.255 69.182 68.868 0.098 0.000 0.988 371 T HN 0.299 nan 8.240 nan 0.000 0.543 372 N N 1.275 120.055 118.700 0.133 0.000 2.686 372 N HA -0.177 4.564 4.740 0.001 0.000 0.261 372 N C -0.992 174.595 175.510 0.129 0.000 1.001 372 N CA 0.697 53.845 53.050 0.164 0.000 0.764 372 N CB -1.406 37.195 38.487 0.190 0.000 0.898 372 N HN 0.768 nan 8.380 nan 0.000 0.544 373 N N 0.181 118.974 118.700 0.155 0.000 2.354 373 N HA 0.344 5.085 4.740 0.001 0.000 0.287 373 N C -2.011 173.648 175.510 0.249 0.000 1.016 373 N CA -1.801 51.339 53.050 0.151 0.000 0.871 373 N CB 1.930 40.502 38.487 0.142 0.000 1.299 373 N HN -0.065 nan 8.380 nan 0.000 0.482 374 P HA 0.174 nan 4.420 nan 0.000 0.235 374 P C 0.574 177.986 177.300 0.185 0.000 1.177 374 P CA 0.739 63.925 63.100 0.142 0.000 0.785 374 P CB 0.762 32.469 31.700 0.011 0.000 0.885 375 G N -1.105 107.860 108.800 0.275 0.000 2.472 375 G HA2 0.264 4.225 3.960 0.001 0.000 0.205 375 G HA3 0.264 4.225 3.960 0.001 0.000 0.205 375 G C -0.076 175.006 174.900 0.304 0.000 1.270 375 G CA -0.137 45.149 45.100 0.309 0.000 0.974 375 G HN 0.601 nan 8.290 nan 0.000 0.542 376 G N -1.561 107.374 108.800 0.225 0.000 2.451 376 G HA2 0.530 4.491 3.960 0.001 0.000 0.083 376 G HA3 0.530 4.491 3.960 0.001 0.000 0.083 376 G C 0.233 175.238 174.900 0.175 0.000 1.107 376 G CA 1.053 46.266 45.100 0.189 0.000 1.117 376 G HN 2.316 nan 8.290 nan 0.000 0.454 377 S N 0.195 116.036 115.700 0.236 0.000 2.499 377 S HA 0.441 4.912 4.470 0.001 0.000 0.275 377 S C 1.609 176.285 174.600 0.127 0.000 1.257 377 S CA 0.268 58.583 58.200 0.192 0.000 1.050 377 S CB 1.276 64.645 63.200 0.282 0.000 0.937 377 S HN 1.076 nan 8.310 nan 0.000 0.490 378 V N 6.773 126.659 119.914 -0.047 0.000 2.343 378 V HA -0.151 3.970 4.120 0.001 0.000 0.247 378 V C 2.269 177.973 176.094 -0.650 0.000 1.051 378 V CA 1.770 63.873 62.300 -0.329 0.000 1.036 378 V CB -0.763 30.827 31.823 -0.387 0.000 0.654 378 V HN 0.861 nan 8.190 nan 0.000 0.451 379 L N -1.304 119.598 121.223 -0.535 0.000 2.131 379 L HA -0.196 4.145 4.340 0.001 0.000 0.210 379 L C 2.457 179.207 176.870 -0.200 0.000 1.092 379 L CA 1.698 56.201 54.840 -0.561 0.000 0.759 379 L CB -0.571 41.163 42.059 -0.541 0.000 0.903 379 L HN 0.427 nan 8.230 nan 0.000 0.435 380 Y N 0.055 120.254 120.300 -0.169 0.000 2.220 380 Y HA -0.199 4.352 4.550 0.001 0.000 0.291 380 Y C 2.325 178.266 175.900 0.068 0.000 1.129 380 Y CA 1.093 59.157 58.100 -0.060 0.000 1.161 380 Y CB -0.083 38.446 38.460 0.116 0.000 0.997 380 Y HN -0.003 nan 8.280 nan 0.000 0.522 381 L N -0.560 120.708 121.223 0.074 0.000 1.990 381 L HA -0.303 4.038 4.340 0.001 0.000 0.213 381 L C 2.068 179.037 176.870 0.166 0.000 1.072 381 L CA 2.146 57.017 54.840 0.051 0.000 0.755 381 L CB -0.929 41.058 42.059 -0.121 0.000 0.889 381 L HN 0.262 nan 8.230 nan 0.000 0.432 382 Y N 0.333 120.599 120.300 -0.057 0.000 2.224 382 Y HA -0.155 4.396 4.550 0.001 0.000 0.289 382 Y C 2.810 178.807 175.900 0.162 0.000 1.146 382 Y CA 0.641 58.726 58.100 -0.024 0.000 1.182 382 Y CB -1.510 36.773 38.460 -0.295 0.000 0.983 382 Y HN 0.292 nan 8.280 nan 0.000 0.524 383 A N 0.422 123.390 122.820 0.248 0.000 1.883 383 A HA -0.171 4.150 4.320 0.001 0.000 0.217 383 A C 2.407 179.976 177.584 -0.024 0.000 1.186 383 A CA 1.798 53.911 52.037 0.126 0.000 0.624 383 A CB -1.128 17.797 19.000 -0.125 0.000 0.822 383 A HN 0.437 nan 8.150 nan 0.000 0.444 384 L N -0.847 120.231 121.223 -0.241 0.000 2.093 384 L HA -0.132 4.209 4.340 0.001 0.000 0.208 384 L C 2.551 179.457 176.870 0.060 0.000 1.085 384 L CA 0.873 55.481 54.840 -0.385 0.000 0.755 384 L CB -0.683 40.958 42.059 -0.696 0.000 0.904 384 L HN 0.349 nan 8.230 nan 0.000 0.435 385 L N 0.126 121.466 121.223 0.194 0.000 2.083 385 L HA -0.194 4.147 4.340 0.001 0.000 0.209 385 L C 2.851 179.826 176.870 0.175 0.000 1.083 385 L CA 1.576 56.549 54.840 0.223 0.000 0.752 385 L CB -0.552 41.612 42.059 0.176 0.000 0.899 385 L HN 0.413 nan 8.230 nan 0.000 0.433 386 S N -0.829 114.993 115.700 0.202 0.000 2.507 386 S HA -0.113 4.358 4.470 0.001 0.000 0.235 386 S C 1.665 176.378 174.600 0.188 0.000 0.988 386 S CA 0.778 59.094 58.200 0.192 0.000 0.944 386 S CB -0.221 63.097 63.200 0.198 0.000 0.762 386 S HN 0.439 nan 8.310 nan 0.000 0.526 387 M N 0.308 120.023 119.600 0.192 0.000 2.371 387 M HA 0.381 4.861 4.480 0.001 0.000 0.246 387 M C 0.456 176.886 176.300 0.216 0.000 1.103 387 M CA 0.282 55.687 55.300 0.175 0.000 1.010 387 M CB 0.178 32.878 32.600 0.167 0.000 1.457 387 M HN 0.241 nan 8.290 nan 0.000 0.486 388 L N -0.345 121.014 121.223 0.226 0.000 2.965 388 L HA 0.285 4.626 4.340 0.001 0.000 0.254 388 L C 0.351 177.320 176.870 0.165 0.000 1.220 388 L CA -0.075 54.909 54.840 0.239 0.000 1.023 388 L CB 0.351 42.557 42.059 0.245 0.000 1.355 388 L HN 0.054 nan 8.230 nan 0.000 0.545 389 T N -1.191 113.436 114.554 0.122 0.000 2.802 389 T HA 0.274 4.625 4.350 0.001 0.000 0.311 389 T C -1.219 173.511 174.700 0.051 0.000 1.405 389 T CA -0.427 61.712 62.100 0.065 0.000 1.016 389 T CB 1.735 70.624 68.868 0.035 0.000 1.352 389 T HN 0.282 nan 8.240 nan 0.000 0.498 390 D N 0.772 121.185 120.400 0.021 0.000 2.540 390 D HA 0.216 4.856 4.640 0.001 0.000 0.229 390 D C 0.391 176.697 176.300 0.010 0.000 1.250 390 D CA -0.390 53.619 54.000 0.015 0.000 0.817 390 D CB 0.203 40.999 40.800 -0.006 0.000 1.060 390 D HN 0.653 nan 8.370 nan 0.000 0.508 391 R N -0.259 120.245 120.500 0.006 0.000 2.698 391 R HA 0.559 4.900 4.340 0.001 0.000 0.275 391 R C -3.211 173.078 176.300 -0.018 0.000 1.001 391 R CA -1.814 54.284 56.100 -0.002 0.000 0.896 391 R CB 1.381 31.672 30.300 -0.015 0.000 1.218 391 R HN -0.252 nan 8.270 nan 0.000 0.462 392 P HA 0.028 nan 4.420 nan 0.000 0.267 392 P C -0.706 176.521 177.300 -0.122 0.000 1.200 392 P CA -0.033 62.998 63.100 -0.115 0.000 0.772 392 P CB 0.801 32.415 31.700 -0.144 0.000 0.855 393 L N 2.088 123.213 121.223 -0.164 0.000 2.325 393 L HA 0.339 4.680 4.340 0.001 0.000 0.281 393 L C 0.904 177.660 176.870 -0.191 0.000 1.004 393 L CA -0.898 53.852 54.840 -0.151 0.000 0.823 393 L CB 1.509 43.485 42.059 -0.138 0.000 1.236 393 L HN 0.307 nan 8.230 nan 0.000 0.415 394 E N 3.439 123.542 120.200 -0.160 0.000 2.384 394 E HA 0.291 4.642 4.350 0.001 0.000 0.266 394 E C -0.868 175.620 176.600 -0.187 0.000 1.012 394 E CA 0.055 56.357 56.400 -0.163 0.000 0.901 394 E CB 1.161 30.784 29.700 -0.128 0.000 0.967 394 E HN 0.410 nan 8.360 nan 0.000 0.435 395 L N 5.671 126.773 121.223 -0.202 0.000 2.331 395 L HA 0.433 4.774 4.340 0.001 0.000 0.275 395 L C -1.888 174.888 176.870 -0.157 0.000 1.022 395 L CA -1.946 52.769 54.840 -0.208 0.000 0.812 395 L CB 1.734 43.627 42.059 -0.276 0.000 1.257 395 L HN 0.366 nan 8.230 nan 0.000 0.435 396 P HA 0.244 nan 4.420 nan 0.000 0.274 396 P C -1.350 175.909 177.300 -0.069 0.000 1.256 396 P CA -0.451 62.564 63.100 -0.141 0.000 0.795 396 P CB 1.054 32.640 31.700 -0.190 0.000 1.038 397 K N -0.572 119.803 120.400 -0.042 0.000 2.352 397 K HA 0.497 4.817 4.320 0.001 0.000 0.240 397 K C -0.251 176.403 176.600 0.089 0.000 1.017 397 K CA -0.719 55.620 56.287 0.087 0.000 0.851 397 K CB 1.535 34.058 32.500 0.039 0.000 1.261 397 K HN 0.552 nan 8.250 nan 0.000 0.451 398 H N 1.159 120.237 119.070 0.013 0.000 2.547 398 H HA 0.284 4.841 4.556 0.001 0.000 0.342 398 H C -0.580 174.779 175.328 0.053 0.000 1.048 398 H CA -1.075 54.998 56.048 0.041 0.000 1.204 398 H CB 1.540 31.358 29.762 0.094 0.000 1.493 398 H HN 0.140 nan 8.280 nan 0.000 0.511 399 R N 3.400 123.966 120.500 0.110 0.000 2.267 399 R HA 0.306 4.647 4.340 0.001 0.000 0.319 399 R C -0.152 176.189 176.300 0.068 0.000 1.067 399 R CA -0.131 56.018 56.100 0.082 0.000 0.936 399 R CB 0.645 30.981 30.300 0.061 0.000 1.006 399 R HN 0.582 nan 8.270 nan 0.000 0.452 400 M N 2.342 121.997 119.600 0.092 0.000 2.724 400 M HA 0.446 4.926 4.480 0.001 0.000 0.310 400 M C -0.442 175.900 176.300 0.070 0.000 1.217 400 M CA -1.160 54.196 55.300 0.094 0.000 0.894 400 M CB 1.614 34.331 32.600 0.194 0.000 1.719 400 M HN 0.188 nan 8.290 nan 0.000 0.479 401 I N 2.270 122.877 120.570 0.063 0.000 2.339 401 I HA 0.401 4.572 4.170 0.001 0.000 0.290 401 I C -0.792 175.384 176.117 0.099 0.000 0.994 401 I CA -0.184 61.154 61.300 0.063 0.000 1.191 401 I CB 0.953 38.974 38.000 0.034 0.000 1.343 401 I HN 0.457 nan 8.210 nan 0.000 0.458 402 L N 6.118 127.427 121.223 0.143 0.000 2.325 402 L HA 0.760 5.101 4.340 0.001 0.000 0.278 402 L C 0.318 177.368 176.870 0.299 0.000 1.023 402 L CA -0.500 54.461 54.840 0.202 0.000 0.811 402 L CB 1.756 43.990 42.059 0.292 0.000 1.249 402 L HN 0.682 nan 8.230 nan 0.000 0.431 403 T N -2.555 112.090 114.554 0.152 0.000 2.883 403 T HA 0.215 4.566 4.350 0.001 0.000 0.296 403 T C 0.508 175.046 174.700 -0.271 0.000 1.117 403 T CA -0.850 61.325 62.100 0.125 0.000 1.006 403 T CB 1.704 70.596 68.868 0.039 0.000 1.191 403 T HN 0.579 nan 8.240 nan 0.000 0.508 404 Q N 0.751 120.321 119.800 -0.383 0.000 2.443 404 Q HA -0.163 4.178 4.340 0.001 0.000 0.213 404 Q C 1.117 176.899 176.000 -0.364 0.000 0.982 404 Q CA 1.628 57.065 55.803 -0.609 0.000 0.894 404 Q CB -0.666 27.863 28.738 -0.348 0.000 0.947 404 Q HN 0.843 nan 8.270 nan 0.000 0.480 405 D N 1.673 121.938 120.400 -0.226 0.000 2.097 405 D HA -0.167 4.473 4.640 0.001 0.000 0.197 405 D C 1.136 177.331 176.300 -0.174 0.000 0.984 405 D CA 1.332 55.234 54.000 -0.164 0.000 0.826 405 D CB 0.210 40.939 40.800 -0.118 0.000 0.973 405 D HN 0.227 nan 8.370 nan 0.000 0.460 406 E N -0.271 119.823 120.200 -0.176 0.000 2.150 406 E HA -0.043 4.308 4.350 0.001 0.000 0.193 406 E C 2.271 178.759 176.600 -0.185 0.000 0.985 406 E CA 0.313 56.633 56.400 -0.134 0.000 0.814 406 E CB -0.150 29.506 29.700 -0.075 0.000 0.752 406 E HN 0.166 nan 8.360 nan 0.000 0.466 407 V N 0.058 119.772 119.914 -0.333 0.000 2.427 407 V HA -0.201 3.920 4.120 0.001 0.000 0.248 407 V C 2.143 178.088 176.094 -0.248 0.000 1.051 407 V CA 1.215 63.285 62.300 -0.384 0.000 1.048 407 V CB -0.357 31.012 31.823 -0.757 0.000 0.666 407 V HN 0.144 nan 8.190 nan 0.000 0.456 408 V N 0.058 119.836 119.914 -0.227 0.000 2.515 408 V HA -0.209 3.912 4.120 0.001 0.000 0.250 408 V C 2.253 178.267 176.094 -0.133 0.000 1.058 408 V CA 1.936 64.139 62.300 -0.161 0.000 1.064 408 V CB -0.593 31.141 31.823 -0.148 0.000 0.675 408 V HN 0.570 nan 8.190 nan 0.000 0.461 409 D N 0.448 120.773 120.400 -0.126 0.000 2.144 409 D HA -0.120 4.521 4.640 0.001 0.000 0.199 409 D C 2.244 178.542 176.300 -0.003 0.000 0.984 409 D CA 1.559 55.485 54.000 -0.124 0.000 0.834 409 D CB -0.166 40.600 40.800 -0.055 0.000 0.955 409 D HN 0.448 nan 8.370 nan 0.000 0.465 410 A N 0.953 123.808 122.820 0.059 0.000 1.858 410 A HA -0.143 4.177 4.320 0.001 0.000 0.216 410 A C 2.425 180.086 177.584 0.129 0.000 1.190 410 A CA 1.018 53.137 52.037 0.137 0.000 0.617 410 A CB -0.872 18.098 19.000 -0.049 0.000 0.827 410 A HN 0.200 nan 8.150 nan 0.000 0.443 411 L N -0.442 120.791 121.223 0.016 0.000 2.083 411 L HA -0.195 4.145 4.340 0.001 0.000 0.209 411 L C 2.098 178.981 176.870 0.022 0.000 1.083 411 L CA 1.354 56.202 54.840 0.014 0.000 0.752 411 L CB -0.686 41.352 42.059 -0.036 0.000 0.899 411 L HN 0.332 nan 8.230 nan 0.000 0.433 412 D N -0.564 119.809 120.400 -0.046 0.000 2.117 412 D HA -0.207 4.433 4.640 0.001 0.000 0.197 412 D C 2.002 178.286 176.300 -0.027 0.000 0.987 412 D CA 1.359 55.291 54.000 -0.113 0.000 0.829 412 D CB -0.230 40.400 40.800 -0.284 0.000 0.961 412 D HN 0.403 nan 8.370 nan 0.000 0.460 413 W N 1.184 122.520 121.300 0.060 0.000 2.333 413 W HA -0.109 4.552 4.660 0.002 0.000 0.316 413 W C 2.495 179.061 176.519 0.079 0.000 1.215 413 W CA 0.221 57.622 57.345 0.094 0.000 1.278 413 W CB -0.413 29.147 29.460 0.166 0.000 1.154 413 W HN -0.048 nan 8.180 nan 0.000 0.486 414 L N -0.085 121.334 121.223 0.326 0.000 2.083 414 L HA -0.224 4.117 4.340 0.001 0.000 0.209 414 L C 2.685 179.639 176.870 0.140 0.000 1.083 414 L CA 1.817 56.774 54.840 0.196 0.000 0.752 414 L CB -1.451 40.688 42.059 0.133 0.000 0.899 414 L HN 0.130 nan 8.230 nan 0.000 0.433 415 T N -2.483 112.138 114.554 0.112 0.000 2.896 415 T HA -0.139 4.211 4.350 0.001 0.000 0.263 415 T C 1.890 176.640 174.700 0.083 0.000 1.050 415 T CA 0.497 62.641 62.100 0.073 0.000 1.140 415 T CB -0.345 68.546 68.868 0.038 0.000 0.877 415 T HN 0.247 nan 8.240 nan 0.000 0.457 416 L N 0.133 121.423 121.223 0.112 0.000 2.083 416 L HA 0.172 4.513 4.340 0.001 0.000 0.209 416 L C 1.865 178.819 176.870 0.141 0.000 1.083 416 L CA 1.497 56.410 54.840 0.121 0.000 0.752 416 L CB -0.176 41.981 42.059 0.164 0.000 0.899 416 L HN 0.352 nan 8.230 nan 0.000 0.433 417 L N -1.058 120.267 121.223 0.170 0.000 2.667 417 L HA 0.041 4.382 4.340 0.001 0.000 0.232 417 L C 1.901 178.826 176.870 0.091 0.000 1.138 417 L CA -0.199 54.723 54.840 0.135 0.000 0.921 417 L CB -0.018 42.136 42.059 0.160 0.000 1.180 417 L HN 0.256 nan 8.230 nan 0.000 0.487 418 E N 1.989 122.239 120.200 0.083 0.000 2.068 418 E HA -0.280 4.071 4.350 0.001 0.000 0.207 418 E C 0.661 177.286 176.600 0.043 0.000 1.032 418 E CA 1.980 58.415 56.400 0.059 0.000 0.839 418 E CB 0.034 29.764 29.700 0.050 0.000 0.758 418 E HN 0.564 nan 8.360 nan 0.000 0.457 419 N N -0.273 118.450 118.700 0.038 0.000 2.575 419 N HA 0.134 4.875 4.740 0.001 0.000 0.275 419 N C -1.537 173.987 175.510 0.023 0.000 1.202 419 N CA -0.491 52.575 53.050 0.027 0.000 0.945 419 N CB 1.397 39.898 38.487 0.023 0.000 1.247 419 N HN -0.105 nan 8.380 nan 0.000 0.510 420 V N 1.028 120.957 119.914 0.026 0.000 2.350 420 V HA 0.192 4.312 4.120 0.001 0.000 0.276 420 V C -0.006 176.088 176.094 0.001 0.000 1.028 420 V CA -0.246 62.064 62.300 0.017 0.000 0.860 420 V CB 1.400 33.239 31.823 0.027 0.000 0.990 420 V HN 0.337 nan 8.190 nan 0.000 0.453 421 D N 2.098 122.494 120.400 -0.007 0.000 2.525 421 D HA 0.118 4.759 4.640 0.001 0.000 0.231 421 D C 0.721 177.004 176.300 -0.028 0.000 1.216 421 D CA 0.279 54.268 54.000 -0.019 0.000 0.813 421 D CB 1.619 42.411 40.800 -0.014 0.000 1.108 421 D HN 0.678 nan 8.370 nan 0.000 0.524 422 T N -2.350 112.188 114.554 -0.026 0.000 2.865 422 T HA 0.290 4.641 4.350 0.001 0.000 0.294 422 T C 0.830 175.507 174.700 -0.038 0.000 1.119 422 T CA -0.620 61.460 62.100 -0.033 0.000 1.007 422 T CB 2.213 71.066 68.868 -0.025 0.000 1.225 422 T HN -0.381 nan 8.240 nan 0.000 0.515 423 N N 0.294 118.966 118.700 -0.047 0.000 2.188 423 N HA -0.074 4.667 4.740 0.001 0.000 0.184 423 N C 1.979 177.469 175.510 -0.034 0.000 1.018 423 N CA 0.901 53.920 53.050 -0.052 0.000 0.858 423 N CB -0.572 37.876 38.487 -0.065 0.000 0.989 423 N HN 0.456 nan 8.380 nan 0.000 0.426 424 V N 1.778 121.677 119.914 -0.025 0.000 2.295 424 V HA -0.196 3.925 4.120 0.001 0.000 0.246 424 V C 2.105 178.197 176.094 -0.003 0.000 1.049 424 V CA 1.555 63.848 62.300 -0.013 0.000 1.024 424 V CB -0.479 31.338 31.823 -0.010 0.000 0.648 424 V HN 0.290 nan 8.190 nan 0.000 0.447 425 E N 0.030 120.229 120.200 -0.003 0.000 2.118 425 E HA -0.183 4.168 4.350 0.001 0.000 0.195 425 E C 2.400 179.010 176.600 0.016 0.000 0.992 425 E CA 1.544 57.949 56.400 0.008 0.000 0.804 425 E CB -0.185 29.518 29.700 0.005 0.000 0.741 425 E HN 0.541 nan 8.360 nan 0.000 0.458 426 S N 0.543 116.246 115.700 0.006 0.000 2.348 426 S HA -0.162 4.309 4.470 0.001 0.000 0.221 426 S C 1.868 176.485 174.600 0.029 0.000 1.033 426 S CA 1.149 59.357 58.200 0.014 0.000 1.010 426 S CB -0.151 63.042 63.200 -0.012 0.000 0.891 426 S HN 0.201 nan 8.310 nan 0.000 0.442 427 R N 0.420 120.929 120.500 0.015 0.000 2.096 427 R HA 0.036 4.376 4.340 0.001 0.000 0.235 427 R C 1.934 178.256 176.300 0.036 0.000 1.127 427 R CA 0.811 56.925 56.100 0.023 0.000 0.968 427 R CB -0.419 29.886 30.300 0.009 0.000 0.861 427 R HN 0.217 nan 8.270 nan 0.000 0.440 428 L N 0.085 121.327 121.223 0.032 0.000 2.191 428 L HA -0.119 4.222 4.340 0.001 0.000 0.212 428 L C 2.117 179.017 176.870 0.050 0.000 1.103 428 L CA 1.776 56.638 54.840 0.036 0.000 0.769 428 L CB -0.903 41.173 42.059 0.028 0.000 0.908 428 L HN 0.211 nan 8.230 nan 0.000 0.438 429 A N -1.903 120.953 122.820 0.061 0.000 1.973 429 A HA 0.135 4.456 4.320 0.001 0.000 0.210 429 A C 2.116 179.766 177.584 0.110 0.000 1.200 429 A CA 0.458 52.545 52.037 0.083 0.000 0.707 429 A CB -0.106 18.950 19.000 0.093 0.000 0.862 429 A HN 0.329 nan 8.150 nan 0.000 0.461 430 L N -1.535 119.754 121.223 0.110 0.000 2.470 430 L HA 0.432 4.773 4.340 0.001 0.000 0.219 430 L C 1.149 178.080 176.870 0.100 0.000 1.071 430 L CA 0.552 55.472 54.840 0.134 0.000 0.850 430 L CB -0.004 42.136 42.059 0.134 0.000 1.040 430 L HN 0.571 nan 8.230 nan 0.000 0.475 431 G N -0.035 108.809 108.800 0.074 0.000 2.479 431 G HA2 -0.176 3.784 3.960 0.001 0.000 0.686 431 G HA3 -0.176 3.784 3.960 0.001 0.000 0.686 431 G C -0.514 174.412 174.900 0.043 0.000 1.295 431 G CA -0.236 44.902 45.100 0.063 0.000 0.922 431 G HN -0.008 nan 8.290 nan 0.000 0.582 432 D N 0.389 120.814 120.400 0.040 0.000 2.144 432 D HA -0.030 4.611 4.640 0.001 0.000 0.200 432 D C 1.242 177.536 176.300 -0.010 0.000 0.978 432 D CA 1.945 55.957 54.000 0.020 0.000 0.833 432 D CB -0.059 40.766 40.800 0.041 0.000 0.961 432 D HN 0.773 nan 8.370 nan 0.000 0.470 433 N N -0.628 118.064 118.700 -0.013 0.000 2.591 433 N HA 0.236 4.976 4.740 0.001 0.000 0.263 433 N C -1.307 174.139 175.510 -0.107 0.000 1.308 433 N CA -0.573 52.423 53.050 -0.090 0.000 0.837 433 N CB 1.777 40.155 38.487 -0.181 0.000 1.548 433 N HN -0.204 nan 8.380 nan 0.000 0.493 434 M N 1.181 120.702 119.600 -0.132 0.000 2.131 434 M HA 0.224 4.704 4.480 0.001 0.000 0.345 434 M C -0.466 175.641 176.300 -0.323 0.000 1.060 434 M CA -0.051 55.163 55.300 -0.144 0.000 1.011 434 M CB 0.267 32.818 32.600 -0.082 0.000 1.328 434 M HN 0.683 nan 8.290 nan 0.000 0.396 435 E N 1.121 121.007 120.200 -0.523 0.000 2.476 435 E HA -0.251 4.100 4.350 0.001 0.000 0.251 435 E C 0.885 176.566 176.600 -1.532 0.000 1.130 435 E CA 0.557 56.381 56.400 -0.960 0.000 0.736 435 E CB -1.448 28.061 29.700 -0.319 0.000 1.298 435 E HN 1.227 nan 8.360 nan 0.000 0.400 436 G N -0.409 107.227 108.800 -1.939 0.000 2.313 436 G HA2 -0.373 3.588 3.960 0.001 0.000 0.215 436 G HA3 -0.373 3.588 3.960 0.001 0.000 0.215 436 G C -0.090 174.470 174.900 -0.567 0.000 1.023 436 G CA 0.005 44.092 45.100 -1.689 0.000 0.626 436 G HN 0.334 nan 8.290 nan 0.000 0.503 437 Y N 3.766 123.807 120.300 -0.432 0.000 2.496 437 Y HA 0.487 5.037 4.550 0.001 0.000 0.334 437 Y C 1.021 176.838 175.900 -0.138 0.000 1.080 437 Y CA 0.688 58.690 58.100 -0.164 0.000 1.355 437 Y CB 0.574 39.010 38.460 -0.040 0.000 1.193 437 Y HN 0.146 nan 8.280 nan 0.000 0.523 438 T N 6.081 120.306 114.554 -0.549 0.000 2.867 438 T HA 0.129 4.479 4.350 0.001 0.000 0.297 438 T C -0.179 174.382 174.700 -0.232 0.000 0.989 438 T CA -0.235 61.632 62.100 -0.389 0.000 1.159 438 T CB -0.042 68.525 68.868 -0.501 0.000 0.928 438 T HN 0.381 nan 8.240 nan 0.000 0.538 439 V N 4.829 124.682 119.914 -0.102 0.000 2.498 439 V HA 0.377 4.497 4.120 0.001 0.000 0.279 439 V C 0.232 176.282 176.094 -0.072 0.000 1.048 439 V CA -0.206 62.078 62.300 -0.028 0.000 0.967 439 V CB 1.503 33.331 31.823 0.009 0.000 0.988 439 V HN 0.861 nan 8.190 nan 0.000 0.473 440 D N 1.371 121.726 120.400 -0.074 0.000 2.798 440 D HA 0.358 4.999 4.640 0.001 0.000 0.308 440 D C 0.658 176.894 176.300 -0.106 0.000 1.187 440 D CA -0.728 53.206 54.000 -0.110 0.000 1.033 440 D CB 1.806 42.506 40.800 -0.167 0.000 1.445 440 D HN 0.296 nan 8.370 nan 0.000 0.550 441 L N 0.663 121.809 121.223 -0.128 0.000 2.156 441 L HA -0.131 4.210 4.340 0.001 0.000 0.208 441 L C 1.897 178.651 176.870 -0.192 0.000 1.095 441 L CA 1.483 56.247 54.840 -0.126 0.000 0.770 441 L CB 0.029 42.016 42.059 -0.120 0.000 0.914 441 L HN 0.381 nan 8.230 nan 0.000 0.439 442 Q N -0.252 119.387 119.800 -0.269 0.000 2.124 442 Q HA -0.168 4.173 4.340 0.001 0.000 0.202 442 Q C 1.937 177.658 176.000 -0.465 0.000 0.977 442 Q CA 2.086 57.624 55.803 -0.441 0.000 0.850 442 Q CB -0.392 28.031 28.738 -0.526 0.000 0.901 442 Q HN 0.356 nan 8.270 nan 0.000 0.429 443 V N 0.576 120.343 119.914 -0.245 0.000 2.307 443 V HA -0.228 3.893 4.120 0.001 0.000 0.245 443 V C 2.276 178.337 176.094 -0.055 0.000 1.045 443 V CA 1.725 63.946 62.300 -0.132 0.000 1.024 443 V CB -1.216 30.632 31.823 0.042 0.000 0.651 443 V HN 0.523 nan 8.190 nan 0.000 0.449 444 A N -0.553 122.231 122.820 -0.059 0.000 1.933 444 A HA -0.199 4.122 4.320 0.001 0.000 0.218 444 A C 2.161 179.724 177.584 -0.035 0.000 1.175 444 A CA 1.610 53.633 52.037 -0.023 0.000 0.628 444 A CB -0.384 18.609 19.000 -0.012 0.000 0.814 444 A HN 0.511 nan 8.150 nan 0.000 0.444 445 E N -0.825 119.309 120.200 -0.111 0.000 2.150 445 E HA -0.141 4.210 4.350 0.001 0.000 0.193 445 E C 1.724 178.311 176.600 -0.023 0.000 0.985 445 E CA 1.020 57.353 56.400 -0.112 0.000 0.814 445 E CB -0.443 29.122 29.700 -0.226 0.000 0.752 445 E HN 0.874 nan 8.360 nan 0.000 0.466 446 Y N 0.557 120.813 120.300 -0.072 0.000 2.163 446 Y HA -0.119 4.432 4.550 0.001 0.000 0.288 446 Y C 2.454 178.385 175.900 0.052 0.000 1.136 446 Y CA 0.357 58.442 58.100 -0.025 0.000 1.147 446 Y CB -0.049 38.318 38.460 -0.156 0.000 0.987 446 Y HN -0.033 nan 8.280 nan 0.000 0.509 447 L N 0.007 121.322 121.223 0.153 0.000 2.083 447 L HA -0.243 4.097 4.340 0.001 0.000 0.209 447 L C 2.232 179.117 176.870 0.026 0.000 1.083 447 L CA 1.450 56.233 54.840 -0.094 0.000 0.752 447 L CB -0.401 41.397 42.059 -0.434 0.000 0.899 447 L HN 0.160 nan 8.230 nan 0.000 0.433 448 K N -0.781 119.664 120.400 0.074 0.000 2.057 448 K HA -0.155 4.165 4.320 0.001 0.000 0.206 448 K C 2.427 179.098 176.600 0.118 0.000 1.050 448 K CA 1.480 57.832 56.287 0.108 0.000 0.935 448 K CB -0.235 32.311 32.500 0.076 0.000 0.715 448 K HN 0.088 nan 8.250 nan 0.000 0.439 449 S N 0.559 116.337 115.700 0.131 0.000 2.370 449 S HA -0.192 4.279 4.470 0.001 0.000 0.226 449 S C 1.750 176.431 174.600 0.136 0.000 1.033 449 S CA 1.165 59.444 58.200 0.132 0.000 1.011 449 S CB -0.331 62.977 63.200 0.181 0.000 0.852 449 S HN 0.350 nan 8.310 nan 0.000 0.457 450 F N 2.058 122.024 119.950 0.027 0.000 2.095 450 F HA 0.044 4.571 4.527 0.001 0.000 0.298 450 F C 2.251 178.064 175.800 0.022 0.000 1.104 450 F CA 1.757 59.753 58.000 -0.006 0.000 1.232 450 F CB -1.085 37.860 39.000 -0.092 0.000 0.987 450 F HN 0.256 nan 8.300 nan 0.000 0.475 451 G N 0.245 109.071 108.800 0.043 0.000 2.418 451 G HA2 -0.219 3.742 3.960 0.001 0.000 0.217 451 G HA3 -0.219 3.742 3.960 0.001 0.000 0.217 451 G C 1.822 176.687 174.900 -0.060 0.000 1.158 451 G CA 0.655 45.752 45.100 -0.004 0.000 0.771 451 G HN 0.329 nan 8.290 nan 0.000 0.545 452 R N -0.230 120.266 120.500 -0.008 0.000 2.075 452 R HA -0.045 4.296 4.340 0.001 0.000 0.232 452 R C 2.624 178.903 176.300 -0.034 0.000 1.126 452 R CA 1.341 57.440 56.100 -0.003 0.000 0.963 452 R CB -0.383 29.932 30.300 0.024 0.000 0.858 452 R HN 0.451 nan 8.270 nan 0.000 0.435 453 Q N 0.693 120.451 119.800 -0.070 0.000 2.079 453 Q HA -0.117 4.224 4.340 0.001 0.000 0.200 453 Q C 2.076 178.007 176.000 -0.114 0.000 0.974 453 Q CA 1.279 57.036 55.803 -0.075 0.000 0.840 453 Q CB 0.199 28.895 28.738 -0.070 0.000 0.898 453 Q HN 0.144 nan 8.270 nan 0.000 0.430 454 V N 1.088 120.855 119.914 -0.245 0.000 2.295 454 V HA -0.290 3.830 4.120 0.001 0.000 0.246 454 V C 2.305 178.372 176.094 -0.046 0.000 1.049 454 V CA 1.566 63.738 62.300 -0.213 0.000 1.024 454 V CB -0.531 31.058 31.823 -0.391 0.000 0.648 454 V HN 0.417 nan 8.190 nan 0.000 0.447 455 L N 0.179 121.379 121.223 -0.040 0.000 2.083 455 L HA -0.194 4.147 4.340 0.001 0.000 0.209 455 L C 2.414 179.345 176.870 0.101 0.000 1.083 455 L CA 2.100 56.967 54.840 0.045 0.000 0.752 455 L CB -0.832 41.240 42.059 0.021 0.000 0.899 455 L HN 0.449 nan 8.230 nan 0.000 0.433 456 N N -0.148 118.583 118.700 0.050 0.000 2.106 456 N HA -0.166 4.575 4.740 0.001 0.000 0.188 456 N C 1.947 177.495 175.510 0.063 0.000 1.029 456 N CA 1.695 54.776 53.050 0.050 0.000 0.848 456 N CB -0.192 38.310 38.487 0.025 0.000 1.007 456 N HN 0.225 nan 8.380 nan 0.000 0.423 457 C N -0.312 119.026 119.300 0.062 0.000 2.413 457 C HA -0.111 4.350 4.460 0.001 0.000 0.276 457 C C 2.372 177.426 174.990 0.106 0.000 1.248 457 C CA 0.503 59.561 59.018 0.067 0.000 1.742 457 C CB -1.651 26.128 27.740 0.065 0.000 2.017 457 C HN 0.638 nan 8.230 nan 0.000 0.481 458 W N 2.125 123.406 121.300 -0.032 0.000 2.333 458 W HA -0.213 4.448 4.660 0.001 0.000 0.316 458 W C 2.606 179.116 176.519 -0.014 0.000 1.215 458 W CA 2.383 59.715 57.345 -0.023 0.000 1.278 458 W CB -0.639 28.804 29.460 -0.027 0.000 1.154 458 W HN 0.485 nan 8.180 nan 0.000 0.486 459 S N 0.115 115.873 115.700 0.098 0.000 2.447 459 S HA -0.148 4.323 4.470 0.001 0.000 0.233 459 S C 1.612 176.171 174.600 -0.069 0.000 1.006 459 S CA 1.116 59.309 58.200 -0.012 0.000 0.957 459 S CB -0.453 62.784 63.200 0.062 0.000 0.773 459 S HN 0.275 nan 8.310 nan 0.000 0.507 460 K N 0.475 120.846 120.400 -0.048 0.000 2.426 460 K HA 0.199 4.520 4.320 0.001 0.000 0.193 460 K C 1.330 177.876 176.600 -0.090 0.000 1.028 460 K CA 0.451 56.707 56.287 -0.052 0.000 1.047 460 K CB -0.199 32.290 32.500 -0.020 0.000 0.821 460 K HN 0.589 nan 8.250 nan 0.000 0.513 461 G N 2.367 111.073 108.800 -0.156 0.000 2.179 461 G HA2 -0.267 3.694 3.960 0.001 0.000 0.260 461 G HA3 -0.267 3.694 3.960 0.001 0.000 0.260 461 G C 0.003 174.833 174.900 -0.116 0.000 0.977 461 G CA 0.431 45.417 45.100 -0.189 0.000 0.641 461 G HN 0.433 nan 8.290 nan 0.000 0.533 462 D N 0.708 121.070 120.400 -0.062 0.000 2.688 462 D HA 0.388 5.028 4.640 0.001 0.000 0.228 462 D C 1.645 177.948 176.300 0.005 0.000 1.116 462 D CA 0.170 54.159 54.000 -0.018 0.000 1.023 462 D CB -0.687 40.114 40.800 0.002 0.000 1.100 462 D HN 0.596 nan 8.370 nan 0.000 0.487 463 I N -2.392 118.168 120.570 -0.017 0.000 4.154 463 I HA 0.329 4.500 4.170 0.001 0.000 0.334 463 I C 1.420 177.561 176.117 0.040 0.000 1.371 463 I CA -0.170 61.149 61.300 0.032 0.000 1.110 463 I CB 0.411 38.408 38.000 -0.006 0.000 1.085 463 I HN -0.141 nan 8.210 nan 0.000 0.398 464 E N 1.415 121.625 120.200 0.018 0.000 2.086 464 E HA 0.204 4.554 4.350 0.001 0.000 0.190 464 E C 0.313 176.930 176.600 0.030 0.000 0.975 464 E CA 0.839 57.254 56.400 0.024 0.000 0.813 464 E CB 0.494 30.204 29.700 0.017 0.000 0.768 464 E HN 0.353 nan 8.360 nan 0.000 0.457 465 L N 1.001 122.243 121.223 0.031 0.000 2.422 465 L HA 0.122 4.463 4.340 0.001 0.000 0.263 465 L C -0.316 176.579 176.870 0.042 0.000 1.372 465 L CA -0.306 54.552 54.840 0.030 0.000 0.857 465 L CB 0.607 42.681 42.059 0.026 0.000 1.024 465 L HN -0.059 nan 8.230 nan 0.000 0.507 466 S N 0.703 116.433 115.700 0.050 0.000 2.540 466 S HA 0.037 4.508 4.470 0.001 0.000 0.272 466 S C 0.615 175.246 174.600 0.053 0.000 1.357 466 S CA 0.692 58.924 58.200 0.053 0.000 1.011 466 S CB 0.228 63.467 63.200 0.066 0.000 0.852 466 S HN 0.763 nan 8.310 nan 0.000 0.535 467 T N 2.613 117.193 114.554 0.044 0.000 2.900 467 T HA 0.293 4.644 4.350 0.001 0.000 0.307 467 T C -2.446 172.284 174.700 0.051 0.000 1.065 467 T CA -1.608 60.516 62.100 0.041 0.000 1.105 467 T CB -0.182 68.704 68.868 0.029 0.000 0.979 467 T HN 0.656 nan 8.240 nan 0.000 0.544 468 P HA 0.192 nan 4.420 nan 0.000 0.264 468 P C -0.823 176.520 177.300 0.071 0.000 1.193 468 P CA 0.368 63.504 63.100 0.060 0.000 0.763 468 P CB 0.171 31.888 31.700 0.028 0.000 0.810 469 I N 5.472 126.110 120.570 0.114 0.000 2.498 469 I HA 0.322 4.493 4.170 0.001 0.000 0.290 469 I C -2.215 173.997 176.117 0.159 0.000 1.032 469 I CA -2.951 58.423 61.300 0.123 0.000 1.073 469 I CB 2.851 40.919 38.000 0.114 0.000 1.251 469 I HN 0.129 nan 8.210 nan 0.000 0.426 470 P HA 0.209 nan 4.420 nan 0.000 0.279 470 P C -0.655 176.671 177.300 0.043 0.000 1.239 470 P CA -0.348 62.802 63.100 0.084 0.000 0.789 470 P CB 0.963 32.678 31.700 0.025 0.000 0.933 471 L N 4.181 125.329 121.223 -0.124 0.000 2.499 471 L HA 0.019 4.360 4.340 0.001 0.000 0.273 471 L C 0.937 177.598 176.870 -0.349 0.000 1.195 471 L CA 0.211 54.841 54.840 -0.350 0.000 0.882 471 L CB -0.994 40.847 42.059 -0.364 0.000 1.133 471 L HN 0.487 nan 8.230 nan 0.000 0.483 472 F N 1.520 120.906 119.950 -0.939 0.000 2.935 472 F HA -0.285 4.242 4.527 0.001 0.000 0.317 472 F C 1.571 177.136 175.800 -0.392 0.000 0.699 472 F CA 0.933 58.321 58.000 -1.019 0.000 1.127 472 F CB -1.975 36.416 39.000 -1.016 0.000 1.491 472 F HN 0.823 nan 8.300 nan 0.000 0.337 473 G N -1.342 107.473 108.800 0.025 0.000 2.162 473 G HA2 -0.343 3.618 3.960 0.001 0.000 0.260 473 G HA3 -0.343 3.618 3.960 0.001 0.000 0.260 473 G C 0.094 175.022 174.900 0.047 0.000 0.976 473 G CA -0.090 45.158 45.100 0.246 0.000 0.655 473 G HN 0.344 nan 8.290 nan 0.000 0.533 474 F N 2.148 121.854 119.950 -0.406 0.000 2.490 474 F HA 0.333 4.860 4.527 0.001 0.000 0.357 474 F C 1.621 176.972 175.800 -0.749 0.000 1.166 474 F CA -0.378 57.092 58.000 -0.884 0.000 1.116 474 F CB 0.380 39.061 39.000 -0.531 0.000 1.171 474 F HN 0.307 nan 8.300 nan 0.000 0.576 475 E N 2.547 122.263 120.200 -0.807 0.000 2.216 475 E HA -0.068 4.283 4.350 0.001 0.000 0.192 475 E C 0.371 176.794 176.600 -0.296 0.000 0.988 475 E CA 0.694 56.895 56.400 -0.332 0.000 0.834 475 E CB 0.248 29.879 29.700 -0.116 0.000 0.772 475 E HN 0.573 nan 8.360 nan 0.000 0.479 476 K N -0.148 120.017 120.400 -0.391 0.000 2.578 476 K HA 0.429 4.750 4.320 0.001 0.000 0.287 476 K C -1.256 175.097 176.600 -0.411 0.000 1.010 476 K CA -0.744 55.332 56.287 -0.351 0.000 0.889 476 K CB 1.214 33.541 32.500 -0.288 0.000 1.514 476 K HN -0.166 nan 8.250 nan 0.000 0.424 477 I N 2.395 122.738 120.570 -0.377 0.000 2.331 477 I HA 0.228 4.398 4.170 0.001 0.000 0.292 477 I C -0.143 175.834 176.117 -0.233 0.000 0.998 477 I CA -0.817 60.354 61.300 -0.214 0.000 1.267 477 I CB 0.888 38.788 38.000 -0.168 0.000 1.386 477 I HN 0.432 nan 8.210 nan 0.000 0.476 478 H N 6.789 125.943 119.070 0.141 0.000 2.467 478 H HA 0.319 4.875 4.556 0.001 0.000 0.331 478 H C -2.211 173.132 175.328 0.024 0.000 1.120 478 H CA -1.958 54.120 56.048 0.050 0.000 1.270 478 H CB 1.360 31.127 29.762 0.009 0.000 1.466 478 H HN 0.259 nan 8.280 nan 0.000 0.504 479 P HA -0.072 nan 4.420 nan 0.000 0.263 479 P C 0.443 177.781 177.300 0.063 0.000 1.195 479 P CA 0.305 63.459 63.100 0.089 0.000 0.762 479 P CB 0.283 32.025 31.700 0.069 0.000 0.799 480 H N 6.981 126.037 119.070 -0.023 0.000 3.119 480 H HA -0.071 4.486 4.556 0.001 0.000 0.334 480 H C -1.122 174.178 175.328 -0.046 0.000 1.042 480 H CA -0.353 55.656 56.048 -0.066 0.000 1.354 480 H CB 0.497 30.248 29.762 -0.018 0.000 1.285 480 H HN 0.311 nan 8.280 nan 0.000 0.601 481 P HA -0.079 nan 4.420 nan 0.000 0.217 481 P C 1.009 178.344 177.300 0.057 0.000 1.151 481 P CA 1.353 64.373 63.100 -0.133 0.000 0.828 481 P CB 0.447 32.006 31.700 -0.234 0.000 0.788 482 R N -0.288 120.382 120.500 0.283 0.000 2.103 482 R HA 0.169 4.509 4.340 0.001 0.000 0.212 482 R C 0.888 177.296 176.300 0.181 0.000 1.107 482 R CA 0.395 56.637 56.100 0.236 0.000 1.025 482 R CB -0.080 30.360 30.300 0.234 0.000 0.929 482 R HN 0.104 nan 8.270 nan 0.000 0.456 483 V N 0.706 120.722 119.914 0.170 0.000 2.459 483 V HA 0.420 4.541 4.120 0.001 0.000 0.295 483 V C -1.556 174.567 176.094 0.048 0.000 1.029 483 V CA -0.604 61.699 62.300 0.005 0.000 0.874 483 V CB 1.721 33.467 31.823 -0.128 0.000 0.985 483 V HN 0.192 nan 8.190 nan 0.000 0.438 484 Q N 5.201 125.040 119.800 0.066 0.000 2.374 484 Q HA 0.316 4.657 4.340 0.001 0.000 0.250 484 Q C -1.797 174.261 176.000 0.097 0.000 0.918 484 Q CA -0.471 55.386 55.803 0.090 0.000 0.778 484 Q CB 2.354 31.132 28.738 0.066 0.000 1.328 484 Q HN 0.909 nan 8.270 nan 0.000 0.445 485 Y N 2.190 122.503 120.300 0.023 0.000 2.393 485 Y HA 0.140 4.691 4.550 0.001 0.000 0.338 485 Y C 0.747 176.656 175.900 0.015 0.000 1.029 485 Y CA 0.477 58.588 58.100 0.019 0.000 1.239 485 Y CB 0.907 39.389 38.460 0.036 0.000 1.170 485 Y HN 0.712 nan 8.280 nan 0.000 0.515 486 S N 3.230 118.664 115.700 -0.442 0.000 2.629 486 S HA 0.359 4.830 4.470 0.001 0.000 0.236 486 S C -0.053 174.343 174.600 -0.341 0.000 1.010 486 S CA -0.617 57.417 58.200 -0.278 0.000 0.981 486 S CB -0.021 63.078 63.200 -0.167 0.000 0.919 486 S HN 0.552 nan 8.310 nan 0.000 0.514 487 K N 2.299 122.304 120.400 -0.659 0.000 2.148 487 K HA 0.468 4.788 4.320 0.001 0.000 0.239 487 K C -2.788 173.759 176.600 -0.088 0.000 1.018 487 K CA -2.500 53.565 56.287 -0.370 0.000 0.923 487 K CB 0.001 32.242 32.500 -0.432 0.000 1.117 487 K HN 0.071 nan 8.250 nan 0.000 0.477 488 P HA 0.020 nan 4.420 nan 0.000 0.265 488 P C -0.716 176.655 177.300 0.118 0.000 1.193 488 P CA 0.671 63.791 63.100 0.033 0.000 0.765 488 P CB 0.364 32.056 31.700 -0.015 0.000 0.823 489 I N 2.536 123.160 120.570 0.090 0.000 2.569 489 I HA 0.331 4.502 4.170 0.001 0.000 0.296 489 I C -0.006 176.133 176.117 0.038 0.000 1.028 489 I CA -0.807 60.541 61.300 0.081 0.000 1.082 489 I CB 2.183 40.243 38.000 0.101 0.000 1.264 489 I HN 0.354 nan 8.210 nan 0.000 0.429 490 C N 7.261 126.576 119.300 0.025 0.000 2.316 490 C HA 0.683 5.144 4.460 0.001 0.000 0.324 490 C C -0.336 174.684 174.990 0.051 0.000 1.226 490 C CA -0.300 58.737 59.018 0.031 0.000 1.450 490 C CB 0.168 27.916 27.740 0.013 0.000 2.123 490 C HN 0.548 nan 8.230 nan 0.000 0.454 491 V N 7.555 127.519 119.914 0.083 0.000 2.481 491 V HA 0.434 4.555 4.120 0.001 0.000 0.286 491 V C 0.080 176.247 176.094 0.122 0.000 1.042 491 V CA -0.372 62.004 62.300 0.126 0.000 0.928 491 V CB 1.579 33.511 31.823 0.182 0.000 0.986 491 V HN 0.754 nan 8.190 nan 0.000 0.462 492 L N 6.497 127.800 121.223 0.133 0.000 2.282 492 L HA 0.623 4.963 4.340 0.001 0.000 0.288 492 L C -0.282 176.677 176.870 0.148 0.000 1.033 492 L CA -0.367 54.570 54.840 0.162 0.000 0.807 492 L CB 1.290 43.486 42.059 0.228 0.000 1.209 492 L HN 0.572 nan 8.230 nan 0.000 0.423 493 I N 1.299 121.945 120.570 0.128 0.000 3.145 493 I HA 0.650 4.820 4.170 0.001 0.000 0.313 493 I C -1.183 174.975 176.117 0.069 0.000 1.122 493 I CA -0.724 60.633 61.300 0.094 0.000 0.987 493 I CB 1.905 39.946 38.000 0.069 0.000 1.236 493 I HN 0.861 nan 8.210 nan 0.000 0.453 494 N N 0.572 119.294 118.700 0.037 0.000 3.106 494 N HA 0.209 4.950 4.740 0.001 0.000 0.253 494 N C 0.177 175.650 175.510 -0.062 0.000 1.506 494 N CA -0.525 52.535 53.050 0.018 0.000 0.876 494 N CB 1.224 39.777 38.487 0.110 0.000 1.452 494 N HN 0.636 nan 8.380 nan 0.000 0.542 495 E N -0.154 120.007 120.200 -0.066 0.000 2.463 495 E HA -0.204 4.147 4.350 0.001 0.000 0.201 495 E C -0.024 176.374 176.600 -0.337 0.000 1.045 495 E CA 1.283 57.586 56.400 -0.162 0.000 0.872 495 E CB -0.246 29.413 29.700 -0.068 0.000 0.797 495 E HN 0.668 nan 8.360 nan 0.000 0.538 496 Q N 1.062 120.731 119.800 -0.219 0.000 2.268 496 Q HA 0.161 4.502 4.340 0.001 0.000 0.289 496 Q C -0.874 174.997 176.000 -0.216 0.000 0.893 496 Q CA -0.196 55.478 55.803 -0.214 0.000 1.057 496 Q CB 0.618 29.449 28.738 0.155 0.000 1.173 496 Q HN 0.109 nan 8.270 nan 0.000 0.449 497 D N 0.572 120.672 120.400 -0.499 0.000 2.381 497 D HA 0.346 4.987 4.640 0.001 0.000 0.235 497 D C -0.684 175.321 176.300 -0.491 0.000 1.068 497 D CA -0.077 53.782 54.000 -0.235 0.000 0.832 497 D CB 0.773 41.513 40.800 -0.101 0.000 1.101 497 D HN -0.028 nan 8.370 nan 0.000 0.515 498 F N 0.300 120.175 119.950 -0.126 0.000 2.598 498 F HA 0.491 5.019 4.527 0.001 0.000 0.327 498 F C 1.441 177.132 175.800 -0.181 0.000 1.057 498 F CA -0.911 56.972 58.000 -0.195 0.000 0.957 498 F CB 1.121 39.987 39.000 -0.223 0.000 1.278 498 F HN 0.259 nan 8.300 nan 0.000 0.484 499 S N -0.140 115.529 115.700 -0.051 0.000 3.469 499 S HA -0.315 4.156 4.470 0.001 0.000 0.628 499 S C 1.548 175.826 174.600 -0.536 0.000 2.687 499 S CA 0.962 59.042 58.200 -0.200 0.000 3.829 499 S CB -1.372 61.889 63.200 0.101 0.000 0.258 499 S HN 0.923 nan 8.310 nan 0.000 1.222 500 C N 1.846 120.963 119.300 -0.304 0.000 2.397 500 C HA -0.097 4.364 4.460 0.001 0.000 0.282 500 C C 2.759 177.552 174.990 -0.329 0.000 1.252 500 C CA 1.476 60.296 59.018 -0.330 0.000 1.811 500 C CB -2.248 25.214 27.740 -0.464 0.000 2.027 500 C HN 0.877 nan 8.230 nan 0.000 0.503 501 A N -0.554 122.198 122.820 -0.115 0.000 2.168 501 A HA -0.110 4.211 4.320 0.001 0.000 0.215 501 A C 1.885 179.476 177.584 0.013 0.000 1.152 501 A CA 1.453 53.542 52.037 0.087 0.000 0.716 501 A CB -0.327 18.790 19.000 0.194 0.000 0.794 501 A HN 0.597 nan 8.150 nan 0.000 0.465 502 D N -0.946 119.359 120.400 -0.159 0.000 2.201 502 D HA 0.029 4.670 4.640 0.001 0.000 0.209 502 D C 1.608 177.923 176.300 0.025 0.000 0.961 502 D CA 0.768 54.678 54.000 -0.149 0.000 0.861 502 D CB -0.180 40.430 40.800 -0.318 0.000 0.997 502 D HN 0.570 nan 8.370 nan 0.000 0.486 503 F N 0.316 120.287 119.950 0.035 0.000 2.134 503 F HA -0.171 4.357 4.527 0.001 0.000 0.299 503 F C 2.329 178.166 175.800 0.061 0.000 1.097 503 F CA 0.159 58.180 58.000 0.035 0.000 1.264 503 F CB -0.304 38.722 39.000 0.044 0.000 1.001 503 F HN -0.097 nan 8.300 nan 0.000 0.479 504 F N 2.639 122.658 119.950 0.115 0.000 2.043 504 F HA -0.177 4.350 4.527 0.001 0.000 0.297 504 F C -0.465 175.378 175.800 0.073 0.000 1.121 504 F CA 1.595 59.644 58.000 0.081 0.000 1.199 504 F CB -1.855 37.208 39.000 0.105 0.000 0.968 504 F HN -0.199 nan 8.300 nan 0.000 0.478 505 P HA -0.090 nan 4.420 nan 0.000 0.221 505 P C 2.057 179.320 177.300 -0.062 0.000 1.150 505 P CA 1.366 64.456 63.100 -0.017 0.000 0.800 505 P CB -0.091 31.649 31.700 0.066 0.000 0.787 506 V N 0.467 120.380 119.914 -0.002 0.000 2.295 506 V HA -0.194 3.927 4.120 0.001 0.000 0.246 506 V C 2.817 178.863 176.094 -0.080 0.000 1.049 506 V CA 1.768 64.053 62.300 -0.025 0.000 1.024 506 V CB -1.008 30.850 31.823 0.059 0.000 0.648 506 V HN -0.052 nan 8.190 nan 0.000 0.447 507 V N -0.289 119.575 119.914 -0.083 0.000 2.358 507 V HA -0.231 3.890 4.120 0.001 0.000 0.246 507 V C 2.223 178.220 176.094 -0.162 0.000 1.047 507 V CA 1.899 64.121 62.300 -0.130 0.000 1.035 507 V CB -0.520 31.227 31.823 -0.125 0.000 0.658 507 V HN 0.444 nan 8.190 nan 0.000 0.452 508 L N -0.432 120.662 121.223 -0.214 0.000 2.156 508 L HA -0.124 4.217 4.340 0.001 0.000 0.208 508 L C 2.537 179.345 176.870 -0.103 0.000 1.095 508 L CA 1.505 56.229 54.840 -0.193 0.000 0.770 508 L CB -0.543 41.340 42.059 -0.293 0.000 0.914 508 L HN 0.291 nan 8.230 nan 0.000 0.439 509 K N 0.335 120.671 120.400 -0.106 0.000 2.007 509 K HA -0.164 4.156 4.320 0.001 0.000 0.206 509 K C 1.574 178.130 176.600 -0.073 0.000 1.047 509 K CA 1.615 57.853 56.287 -0.082 0.000 0.937 509 K CB 0.073 32.468 32.500 -0.175 0.000 0.718 509 K HN 0.145 nan 8.250 nan 0.000 0.438 510 D N 0.558 120.887 120.400 -0.119 0.000 2.264 510 D HA -0.097 4.543 4.640 0.001 0.000 0.208 510 D C 0.960 177.183 176.300 -0.128 0.000 0.966 510 D CA 0.808 54.715 54.000 -0.155 0.000 0.864 510 D CB -0.065 40.605 40.800 -0.217 0.000 0.933 510 D HN 0.238 nan 8.370 nan 0.000 0.499 511 N N 0.886 119.526 118.700 -0.100 0.000 2.230 511 N HA -0.041 4.699 4.740 0.001 0.000 0.202 511 N C -0.657 174.825 175.510 -0.046 0.000 1.119 511 N CA 0.103 53.105 53.050 -0.080 0.000 0.851 511 N CB 0.732 39.163 38.487 -0.093 0.000 0.990 511 N HN -0.027 nan 8.380 nan 0.000 0.497 512 D N 0.373 120.759 120.400 -0.022 0.000 2.689 512 D HA -0.198 4.443 4.640 0.001 0.000 0.237 512 D C 1.024 177.318 176.300 -0.009 0.000 1.148 512 D CA 0.438 54.443 54.000 0.007 0.000 0.656 512 D CB -0.577 40.224 40.800 0.001 0.000 1.050 512 D HN 0.286 nan 8.370 nan 0.000 0.426 513 R N -0.631 119.858 120.500 -0.018 0.000 2.206 513 R HA 0.416 4.757 4.340 0.001 0.000 0.198 513 R C 0.643 176.938 176.300 -0.008 0.000 0.986 513 R CA 1.167 57.253 56.100 -0.024 0.000 1.029 513 R CB 0.704 30.977 30.300 -0.046 0.000 0.966 513 R HN 0.305 nan 8.270 nan 0.000 0.487 514 A N 0.494 123.318 122.820 0.007 0.000 2.594 514 A HA 0.416 4.737 4.320 0.001 0.000 0.291 514 A C -1.542 176.093 177.584 0.085 0.000 1.105 514 A CA -0.674 51.378 52.037 0.026 0.000 0.694 514 A CB 1.310 20.314 19.000 0.007 0.000 1.291 514 A HN 0.068 nan 8.150 nan 0.000 0.410 515 L N 2.062 123.319 121.223 0.057 0.000 2.281 515 L HA 0.455 4.795 4.340 0.001 0.000 0.285 515 L C -1.169 175.824 176.870 0.205 0.000 1.074 515 L CA -0.310 54.584 54.840 0.090 0.000 0.817 515 L CB 0.321 42.363 42.059 -0.027 0.000 1.168 515 L HN 0.528 nan 8.230 nan 0.000 0.434 516 I N 6.176 126.995 120.570 0.415 0.000 2.331 516 I HA 0.406 4.577 4.170 0.001 0.000 0.292 516 I C 0.206 176.396 176.117 0.121 0.000 0.998 516 I CA -0.444 60.948 61.300 0.153 0.000 1.267 516 I CB 1.569 39.554 38.000 -0.025 0.000 1.386 516 I HN 0.205 nan 8.210 nan 0.000 0.476 517 V N 5.127 125.088 119.914 0.079 0.000 2.841 517 V HA 0.979 5.100 4.120 0.001 0.000 0.310 517 V C 0.398 176.529 176.094 0.063 0.000 1.090 517 V CA 0.080 62.410 62.300 0.051 0.000 0.930 517 V CB 1.324 33.152 31.823 0.009 0.000 1.014 517 V HN 1.041 nan 8.190 nan 0.000 0.425 518 G N 3.459 112.286 108.800 0.045 0.000 2.178 518 G HA2 0.223 4.184 3.960 0.001 0.000 0.147 518 G HA3 0.223 4.184 3.960 0.001 0.000 0.147 518 G C -0.207 174.693 174.900 -0.001 0.000 1.245 518 G CA 0.281 45.414 45.100 0.055 0.000 1.275 518 G HN 1.428 nan 8.290 nan 0.000 0.491 519 T N -1.791 112.752 114.554 -0.018 0.000 2.906 519 T HA 0.701 5.052 4.350 0.001 0.000 0.295 519 T C 0.107 174.789 174.700 -0.029 0.000 1.061 519 T CA 0.150 62.233 62.100 -0.028 0.000 1.000 519 T CB 2.381 71.223 68.868 -0.043 0.000 1.103 519 T HN 0.979 nan 8.240 nan 0.000 0.486 520 R N 1.658 122.139 120.500 -0.031 0.000 2.505 520 R HA 0.069 4.410 4.340 0.001 0.000 0.274 520 R C 0.588 176.844 176.300 -0.073 0.000 0.955 520 R CA 0.632 56.707 56.100 -0.042 0.000 1.109 520 R CB -0.057 30.227 30.300 -0.028 0.000 0.890 520 R HN 0.935 nan 8.270 nan 0.000 0.415 521 T N 1.325 115.823 114.554 -0.092 0.000 2.788 521 T HA 0.303 4.654 4.350 0.001 0.000 0.287 521 T C 1.475 176.045 174.700 -0.217 0.000 1.007 521 T CA -0.334 61.666 62.100 -0.167 0.000 1.005 521 T CB 1.396 70.176 68.868 -0.147 0.000 1.012 521 T HN 0.654 nan 8.240 nan 0.000 0.530 522 A N 0.379 122.949 122.820 -0.416 0.000 1.978 522 A HA 0.334 4.654 4.320 0.001 0.000 0.220 522 A C 2.011 179.535 177.584 -0.100 0.000 1.170 522 A CA 1.297 53.069 52.037 -0.442 0.000 0.636 522 A CB -1.599 16.654 19.000 -1.245 0.000 0.810 522 A HN 2.375 nan 8.150 nan 0.000 0.448 523 G N -2.242 106.486 108.800 -0.119 0.000 2.204 523 G HA2 0.155 4.115 3.960 0.001 0.000 0.244 523 G HA3 0.155 4.115 3.960 0.001 0.000 0.244 523 G C 0.210 175.104 174.900 -0.009 0.000 1.062 523 G CA 0.246 45.322 45.100 -0.041 0.000 0.798 523 G HN 1.638 nan 8.290 nan 0.000 0.496 524 A N 0.490 123.272 122.820 -0.064 0.000 3.016 524 A HA 0.718 5.039 4.320 0.001 0.000 0.303 524 A C 0.963 178.491 177.584 -0.093 0.000 1.507 524 A CA 0.527 52.477 52.037 -0.146 0.000 1.196 524 A CB 0.138 18.946 19.000 -0.320 0.000 1.169 524 A HN 1.729 nan 8.150 nan 0.000 0.544 525 G N 0.737 109.528 108.800 -0.014 0.000 2.741 525 G HA2 0.588 4.549 3.960 0.001 0.000 0.336 525 G HA3 0.588 4.549 3.960 0.001 0.000 0.336 525 G C 0.110 175.089 174.900 0.132 0.000 1.022 525 G CA 0.095 45.258 45.100 0.106 0.000 1.193 525 G HN 1.377 nan 8.290 nan 0.000 0.455 526 G N 1.681 110.665 108.800 0.306 0.000 2.378 526 G HA2 0.486 4.447 3.960 0.001 0.000 0.302 526 G HA3 0.486 4.447 3.960 0.001 0.000 0.302 526 G C -0.532 174.463 174.900 0.159 0.000 1.669 526 G CA -0.960 44.244 45.100 0.174 0.000 0.920 526 G HN 1.017 nan 8.290 nan 0.000 0.697 527 F N 0.979 121.045 119.950 0.192 0.000 2.418 527 F HA 0.763 5.291 4.527 0.001 0.000 0.341 527 F C 0.245 176.029 175.800 -0.027 0.000 1.120 527 F CA -1.236 56.785 58.000 0.035 0.000 1.232 527 F CB 0.665 39.684 39.000 0.030 0.000 1.175 527 F HN 0.336 nan 8.300 nan 0.000 0.569 528 V N 3.412 123.400 119.914 0.123 0.000 2.837 528 V HA 0.571 4.691 4.120 0.001 0.000 0.310 528 V C -0.389 175.865 176.094 0.266 0.000 1.059 528 V CA -0.745 61.562 62.300 0.011 0.000 1.004 528 V CB 1.312 33.021 31.823 -0.191 0.000 1.045 528 V HN 0.830 nan 8.190 nan 0.000 0.465 529 F N 0.722 120.739 119.950 0.112 0.000 2.596 529 F HA 0.668 5.195 4.527 0.001 0.000 0.311 529 F C -0.885 174.955 175.800 0.066 0.000 1.116 529 F CA -1.160 56.906 58.000 0.111 0.000 0.957 529 F CB 1.324 40.423 39.000 0.166 0.000 1.250 529 F HN 0.331 nan 8.300 nan 0.000 0.444 530 N N 2.256 121.058 118.700 0.170 0.000 2.443 530 N HA 0.650 5.390 4.740 0.001 0.000 0.295 530 N C -1.394 174.239 175.510 0.206 0.000 1.076 530 N CA -0.596 52.495 53.050 0.069 0.000 0.919 530 N CB 2.673 41.175 38.487 0.023 0.000 1.176 530 N HN 0.529 nan 8.380 nan 0.000 0.487 531 V N 1.850 121.866 119.914 0.170 0.000 2.531 531 V HA 0.340 4.461 4.120 0.001 0.000 0.301 531 V C -0.553 175.693 176.094 0.253 0.000 1.034 531 V CA -0.703 61.762 62.300 0.276 0.000 0.865 531 V CB 1.721 33.755 31.823 0.352 0.000 0.995 531 V HN 0.539 nan 8.190 nan 0.000 0.424 532 Q N 4.155 124.111 119.800 0.261 0.000 2.342 532 Q HA 0.869 5.209 4.340 0.001 0.000 0.267 532 Q C -1.014 175.185 176.000 0.331 0.000 1.038 532 Q CA -0.388 55.519 55.803 0.172 0.000 0.832 532 Q CB 2.615 31.413 28.738 0.101 0.000 1.323 532 Q HN 0.731 nan 8.270 nan 0.000 0.448 533 F N -1.175 118.873 119.950 0.164 0.000 2.650 533 F HA 0.721 5.248 4.527 0.001 0.000 0.310 533 F C -2.902 172.954 175.800 0.094 0.000 1.112 533 F CA -2.515 55.555 58.000 0.116 0.000 0.986 533 F CB 0.799 39.865 39.000 0.109 0.000 1.285 533 F HN 0.295 nan 8.300 nan 0.000 0.440 534 P HA 0.307 nan 4.420 nan 0.000 0.271 534 P C -1.485 175.892 177.300 0.129 0.000 1.216 534 P CA 0.077 63.226 63.100 0.081 0.000 0.771 534 P CB 1.175 32.916 31.700 0.069 0.000 0.864 535 N N 0.629 119.366 118.700 0.061 0.000 3.185 535 N HA 0.287 5.028 4.740 0.001 0.000 0.238 535 N C -0.198 175.360 175.510 0.079 0.000 1.451 535 N CA -1.005 52.111 53.050 0.111 0.000 0.888 535 N CB 1.071 39.663 38.487 0.174 0.000 1.413 535 N HN 0.032 nan 8.380 nan 0.000 0.511 536 R N -0.467 120.088 120.500 0.091 0.000 2.586 536 R HA 0.265 4.606 4.340 0.001 0.000 0.336 536 R C -0.189 176.166 176.300 0.092 0.000 1.060 536 R CA -0.007 56.136 56.100 0.072 0.000 1.079 536 R CB 0.235 30.566 30.300 0.052 0.000 1.317 536 R HN 0.721 nan 8.270 nan 0.000 0.568 537 T N -0.840 113.791 114.554 0.129 0.000 3.069 537 T HA 0.121 4.472 4.350 0.001 0.000 0.252 537 T C 1.116 175.924 174.700 0.181 0.000 1.053 537 T CA 0.798 62.983 62.100 0.141 0.000 0.964 537 T CB 0.740 69.717 68.868 0.180 0.000 1.005 537 T HN 0.521 nan 8.240 nan 0.000 0.532 538 G N 2.087 111.015 108.800 0.213 0.000 2.143 538 G HA2 -0.222 3.739 3.960 0.001 0.000 0.249 538 G HA3 -0.222 3.739 3.960 0.001 0.000 0.249 538 G C 0.098 175.240 174.900 0.403 0.000 0.981 538 G CA -0.370 44.927 45.100 0.328 0.000 0.665 538 G HN 0.571 nan 8.290 nan 0.000 0.528 539 I N 0.479 121.188 120.570 0.231 0.000 2.471 539 I HA 0.225 4.396 4.170 0.001 0.000 0.286 539 I C 1.380 177.304 176.117 -0.322 0.000 1.079 539 I CA 0.374 61.627 61.300 -0.078 0.000 1.398 539 I CB 1.391 39.301 38.000 -0.150 0.000 1.403 539 I HN 0.205 nan 8.210 nan 0.000 0.530 540 K N 3.792 123.785 120.400 -0.680 0.000 2.225 540 K HA 0.186 4.506 4.320 0.001 0.000 0.204 540 K C 0.068 176.357 176.600 -0.519 0.000 1.047 540 K CA 0.811 56.486 56.287 -1.019 0.000 0.970 540 K CB 0.625 32.179 32.500 -1.577 0.000 0.939 540 K HN 0.643 nan 8.250 nan 0.000 0.472 541 T N -0.159 114.122 114.554 -0.456 0.000 2.952 541 T HA 0.277 4.628 4.350 0.001 0.000 0.305 541 T C -1.866 172.690 174.700 -0.239 0.000 1.064 541 T CA -0.633 61.309 62.100 -0.262 0.000 1.008 541 T CB 1.677 70.418 68.868 -0.212 0.000 1.078 541 T HN 0.270 nan 8.240 nan 0.000 0.459 542 C N 4.341 123.577 119.300 -0.108 0.000 2.322 542 C HA 0.800 5.261 4.460 0.001 0.000 0.324 542 C C 0.333 175.246 174.990 -0.128 0.000 1.249 542 C CA -0.484 58.475 59.018 -0.097 0.000 1.453 542 C CB -0.957 26.805 27.740 0.036 0.000 2.145 542 C HN 0.969 nan 8.230 nan 0.000 0.466 543 S N 6.685 122.276 115.700 -0.181 0.000 2.525 543 S HA 0.867 5.338 4.470 0.001 0.000 0.290 543 S C -0.877 173.523 174.600 -0.334 0.000 1.152 543 S CA -0.608 57.441 58.200 -0.251 0.000 1.072 543 S CB 1.056 64.155 63.200 -0.168 0.000 1.027 543 S HN 0.801 nan 8.310 nan 0.000 0.500 544 L N 1.309 122.153 121.223 -0.631 0.000 2.376 544 L HA 0.532 4.873 4.340 0.001 0.000 0.258 544 L C -0.379 176.216 176.870 -0.458 0.000 1.013 544 L CA -0.937 53.587 54.840 -0.527 0.000 0.822 544 L CB 2.599 44.271 42.059 -0.645 0.000 1.388 544 L HN 0.642 nan 8.230 nan 0.000 0.413 545 T N 0.403 114.910 114.554 -0.079 0.000 2.780 545 T HA 0.240 4.591 4.350 0.001 0.000 0.294 545 T C 0.850 175.458 174.700 -0.154 0.000 0.949 545 T CA -0.183 61.832 62.100 -0.141 0.000 1.074 545 T CB 1.371 70.157 68.868 -0.137 0.000 0.910 545 T HN 0.863 nan 8.240 nan 0.000 0.501 546 G N 1.921 110.555 108.800 -0.276 0.000 3.088 546 G HA2 0.350 4.311 3.960 0.001 0.000 0.217 546 G HA3 0.350 4.311 3.960 0.001 0.000 0.217 546 G C 0.386 174.870 174.900 -0.694 0.000 1.159 546 G CA -0.191 44.720 45.100 -0.315 0.000 0.760 546 G HN 0.788 nan 8.290 nan 0.000 0.550 547 S N -1.098 114.170 115.700 -0.719 0.000 2.625 547 S HA 0.697 5.167 4.470 0.001 0.000 0.271 547 S C -1.457 172.994 174.600 -0.249 0.000 1.161 547 S CA -0.845 57.121 58.200 -0.391 0.000 0.820 547 S CB 2.028 65.081 63.200 -0.245 0.000 1.137 547 S HN -0.001 nan 8.310 nan 0.000 0.470 548 L N 1.735 122.856 121.223 -0.170 0.000 2.377 548 L HA 0.668 5.008 4.340 0.001 0.000 0.270 548 L C 0.206 176.962 176.870 -0.191 0.000 0.991 548 L CA -0.687 54.019 54.840 -0.223 0.000 0.851 548 L CB 1.199 43.091 42.059 -0.278 0.000 1.218 548 L HN 1.118 nan 8.230 nan 0.000 0.420 549 A N 4.410 127.056 122.820 -0.289 0.000 2.407 549 A HA 0.584 4.904 4.320 0.001 0.000 0.248 549 A C -0.458 177.023 177.584 -0.173 0.000 1.082 549 A CA -0.121 51.640 52.037 -0.460 0.000 0.785 549 A CB 0.760 19.520 19.000 -0.399 0.000 1.020 549 A HN 0.445 nan 8.150 nan 0.000 0.489 550 V N 3.242 123.039 119.914 -0.196 0.000 2.760 550 V HA 0.394 4.514 4.120 0.001 0.000 0.309 550 V C 0.135 176.114 176.094 -0.191 0.000 1.077 550 V CA -0.752 61.432 62.300 -0.193 0.000 0.910 550 V CB 1.823 33.525 31.823 -0.202 0.000 1.008 550 V HN 1.041 nan 8.190 nan 0.000 0.424 551 R N 1.762 122.143 120.500 -0.197 0.000 2.577 551 R HA 0.349 4.690 4.340 0.001 0.000 0.269 551 R C 1.156 177.359 176.300 -0.162 0.000 1.084 551 R CA -0.554 55.444 56.100 -0.170 0.000 1.163 551 R CB 1.008 31.213 30.300 -0.160 0.000 1.100 551 R HN 0.756 nan 8.270 nan 0.000 0.547 552 E N 0.917 121.009 120.200 -0.181 0.000 2.113 552 E HA -0.306 4.045 4.350 0.001 0.000 0.210 552 E C 1.086 177.672 176.600 -0.025 0.000 1.040 552 E CA 1.888 58.199 56.400 -0.149 0.000 0.847 552 E CB -0.161 29.376 29.700 -0.271 0.000 0.755 552 E HN 0.565 nan 8.360 nan 0.000 0.459 553 H N -1.497 117.510 119.070 -0.104 0.000 2.543 553 H HA 0.115 4.672 4.556 0.001 0.000 0.269 553 H C 1.291 176.536 175.328 -0.138 0.000 1.005 553 H CA -0.198 55.789 56.048 -0.102 0.000 1.146 553 H CB 0.520 30.233 29.762 -0.082 0.000 1.353 553 H HN 0.423 nan 8.280 nan 0.000 0.595 554 G N 0.491 109.240 108.800 -0.085 0.000 2.254 554 G HA2 -0.293 3.668 3.960 0.001 0.000 0.225 554 G HA3 -0.293 3.668 3.960 0.001 0.000 0.225 554 G C 0.581 175.235 174.900 -0.410 0.000 1.003 554 G CA -0.158 44.805 45.100 -0.228 0.000 0.622 554 G HN 0.569 nan 8.290 nan 0.000 0.507 555 A N 0.587 123.239 122.820 -0.280 0.000 2.488 555 A HA 0.622 4.943 4.320 0.001 0.000 0.249 555 A C 0.195 177.540 177.584 -0.398 0.000 1.083 555 A CA 0.117 51.972 52.037 -0.303 0.000 0.768 555 A CB -0.055 18.868 19.000 -0.128 0.000 1.017 555 A HN 0.616 nan 8.150 nan 0.000 0.496 556 F N 1.198 120.963 119.950 -0.307 0.000 2.380 556 F HA 0.300 4.827 4.527 0.001 0.000 0.325 556 F C 1.421 176.997 175.800 -0.374 0.000 1.136 556 F CA -0.142 57.574 58.000 -0.473 0.000 1.171 556 F CB 0.946 39.363 39.000 -0.971 0.000 1.230 556 F HN 0.486 nan 8.300 nan 0.000 0.554 557 I N -0.653 119.851 120.570 -0.110 0.000 2.927 557 I HA -0.020 4.151 4.170 0.001 0.000 0.268 557 I C 0.575 176.611 176.117 -0.135 0.000 1.153 557 I CA 0.164 61.413 61.300 -0.085 0.000 1.459 557 I CB -0.159 37.848 38.000 0.012 0.000 1.149 557 I HN 0.495 nan 8.210 nan 0.000 0.443 558 E N 2.501 122.557 120.200 -0.240 0.000 2.694 558 E HA -0.167 4.183 4.350 0.001 0.000 0.250 558 E C 0.526 177.051 176.600 -0.124 0.000 0.963 558 E CA 0.578 56.842 56.400 -0.228 0.000 0.949 558 E CB -0.105 29.349 29.700 -0.411 0.000 0.911 558 E HN 0.211 nan 8.360 nan 0.000 0.500 559 N N 2.696 121.374 118.700 -0.037 0.000 2.885 559 N HA -0.251 4.490 4.740 0.001 0.000 0.215 559 N C 0.766 176.257 175.510 -0.032 0.000 0.893 559 N CA 1.774 54.799 53.050 -0.041 0.000 1.147 559 N CB -1.001 37.368 38.487 -0.198 0.000 0.967 559 N HN 0.428 nan 8.380 nan 0.000 0.601 560 I N 0.451 120.999 120.570 -0.037 0.000 2.494 560 I HA 0.123 4.293 4.170 0.001 0.000 0.250 560 I C 1.987 178.100 176.117 -0.006 0.000 1.112 560 I CA 1.882 63.188 61.300 0.009 0.000 1.438 560 I CB -1.508 36.507 38.000 0.024 0.000 1.111 560 I HN 0.413 nan 8.210 nan 0.000 0.431 561 G N 1.053 109.833 108.800 -0.033 0.000 2.698 561 G HA2 -0.182 3.779 3.960 0.001 0.000 0.233 561 G HA3 -0.182 3.779 3.960 0.001 0.000 0.233 561 G C -0.350 174.525 174.900 -0.041 0.000 1.352 561 G CA -0.196 44.875 45.100 -0.048 0.000 0.879 561 G HN 0.194 nan 8.290 nan 0.000 0.567 562 V N 1.373 121.257 119.914 -0.050 0.000 2.417 562 V HA 0.568 4.689 4.120 0.001 0.000 0.291 562 V C 0.256 176.316 176.094 -0.056 0.000 1.024 562 V CA -0.483 61.786 62.300 -0.052 0.000 0.861 562 V CB 1.566 33.359 31.823 -0.049 0.000 0.985 562 V HN 0.949 nan 8.190 nan 0.000 0.436 563 E N 6.150 126.314 120.200 -0.060 0.000 2.313 563 E HA 0.405 4.756 4.350 0.001 0.000 0.276 563 E C -2.707 173.841 176.600 -0.088 0.000 1.031 563 E CA -2.266 54.102 56.400 -0.054 0.000 0.857 563 E CB 1.185 30.862 29.700 -0.037 0.000 1.040 563 E HN 0.411 nan 8.360 nan 0.000 0.408 564 P HA 0.123 nan 4.420 nan 0.000 0.276 564 P C 0.474 177.745 177.300 -0.047 0.000 1.252 564 P CA -0.413 62.650 63.100 -0.063 0.000 0.802 564 P CB 0.916 32.611 31.700 -0.007 0.000 1.035 565 H N 0.299 119.365 119.070 -0.007 0.000 2.357 565 H HA 0.039 4.596 4.556 0.001 0.000 0.301 565 H C 0.639 175.961 175.328 -0.010 0.000 1.082 565 H CA 1.388 57.430 56.048 -0.009 0.000 1.342 565 H CB 0.169 29.924 29.762 -0.013 0.000 1.389 565 H HN 0.233 nan 8.280 nan 0.000 0.511 566 I N 1.790 122.434 120.570 0.122 0.000 2.410 566 I HA 0.080 4.251 4.170 0.001 0.000 0.286 566 I C -0.228 175.906 176.117 0.027 0.000 1.009 566 I CA -0.965 60.367 61.300 0.053 0.000 1.111 566 I CB 1.393 39.408 38.000 0.025 0.000 1.262 566 I HN -0.032 nan 8.210 nan 0.000 0.443 567 D N 6.923 127.334 120.400 0.020 0.000 2.339 567 D HA 0.292 4.933 4.640 0.001 0.000 0.256 567 D C -0.587 175.717 176.300 0.006 0.000 1.214 567 D CA 0.265 54.271 54.000 0.010 0.000 0.877 567 D CB 0.779 41.585 40.800 0.010 0.000 1.111 567 D HN 0.433 nan 8.370 nan 0.000 0.478 568 L N 6.713 127.938 121.223 0.003 0.000 2.481 568 L HA 0.402 4.743 4.340 0.001 0.000 0.255 568 L C -2.497 174.383 176.870 0.016 0.000 1.192 568 L CA -1.635 53.214 54.840 0.015 0.000 0.924 568 L CB 1.478 43.516 42.059 -0.035 0.000 1.179 568 L HN 0.392 nan 8.230 nan 0.000 0.491 569 P HA 0.226 nan 4.420 nan 0.000 0.276 569 P C -0.747 176.528 177.300 -0.042 0.000 1.261 569 P CA -0.284 62.754 63.100 -0.103 0.000 0.800 569 P CB 0.856 32.544 31.700 -0.020 0.000 1.066 570 F N -0.044 119.994 119.950 0.146 0.000 2.396 570 F HA 0.225 4.752 4.527 0.001 0.000 0.343 570 F C 1.769 177.615 175.800 0.078 0.000 1.104 570 F CA -0.167 57.915 58.000 0.137 0.000 1.161 570 F CB 0.839 39.903 39.000 0.108 0.000 1.146 570 F HN 0.250 nan 8.300 nan 0.000 0.522 571 T N -0.368 114.346 114.554 0.266 0.000 2.862 571 T HA 0.515 4.866 4.350 0.001 0.000 0.276 571 T C 1.085 175.805 174.700 0.032 0.000 0.974 571 T CA -0.373 61.802 62.100 0.125 0.000 0.966 571 T CB 1.586 70.518 68.868 0.107 0.000 1.072 571 T HN 0.643 nan 8.240 nan 0.000 0.538 572 A N 1.190 124.011 122.820 0.002 0.000 1.902 572 A HA -0.109 4.212 4.320 0.001 0.000 0.217 572 A C 2.303 179.701 177.584 -0.311 0.000 1.181 572 A CA 1.444 53.429 52.037 -0.086 0.000 0.623 572 A CB -1.143 17.880 19.000 0.038 0.000 0.818 572 A HN 0.828 nan 8.150 nan 0.000 0.443 573 N N 0.595 119.191 118.700 -0.174 0.000 2.120 573 N HA -0.133 4.608 4.740 0.001 0.000 0.188 573 N C 1.207 176.594 175.510 -0.205 0.000 1.024 573 N CA 1.502 54.451 53.050 -0.169 0.000 0.852 573 N CB -0.478 38.036 38.487 0.046 0.000 1.003 573 N HN 0.449 nan 8.380 nan 0.000 0.424 574 D N 0.797 121.099 120.400 -0.164 0.000 2.104 574 D HA -0.088 4.553 4.640 0.001 0.000 0.194 574 D C 2.122 177.931 176.300 -0.819 0.000 0.994 574 D CA 0.784 54.599 54.000 -0.308 0.000 0.830 574 D CB -0.130 40.655 40.800 -0.025 0.000 0.959 574 D HN 0.302 nan 8.370 nan 0.000 0.452 575 I N 0.320 120.489 120.570 -0.668 0.000 2.235 575 I HA -0.132 4.039 4.170 0.001 0.000 0.241 575 I C 2.647 178.345 176.117 -0.698 0.000 1.085 575 I CA 0.416 61.304 61.300 -0.686 0.000 1.378 575 I CB -0.192 37.567 38.000 -0.402 0.000 1.076 575 I HN -0.129 nan 8.210 nan 0.000 0.415 576 R N 0.586 120.512 120.500 -0.956 0.000 2.139 576 R HA -0.207 4.134 4.340 0.001 0.000 0.243 576 R C 1.404 177.195 176.300 -0.848 0.000 1.145 576 R CA 1.896 57.297 56.100 -1.164 0.000 0.976 576 R CB -0.093 29.347 30.300 -1.434 0.000 0.866 576 R HN 0.445 nan 8.270 nan 0.000 0.449 577 Y N -1.001 119.108 120.300 -0.318 0.000 2.481 577 Y HA 0.257 4.808 4.550 0.001 0.000 0.247 577 Y C 0.375 176.166 175.900 -0.180 0.000 1.151 577 Y CA -0.593 57.389 58.100 -0.195 0.000 1.238 577 Y CB 0.721 39.095 38.460 -0.144 0.000 1.179 577 Y HN -0.105 nan 8.280 nan 0.000 0.524 578 K N 0.152 120.424 120.400 -0.213 0.000 3.016 578 K HA -0.234 4.086 4.320 0.001 0.000 0.262 578 K C 1.212 177.790 176.600 -0.037 0.000 1.043 578 K CA 0.477 56.664 56.287 -0.167 0.000 0.761 578 K CB -1.521 31.021 32.500 0.071 0.000 1.230 578 K HN 0.681 nan 8.250 nan 0.000 0.485 579 G N -0.874 107.856 108.800 -0.117 0.000 2.762 579 G HA2 -0.010 3.951 3.960 0.001 0.000 0.209 579 G HA3 -0.010 3.951 3.960 0.001 0.000 0.209 579 G C 0.213 175.205 174.900 0.154 0.000 1.134 579 G CA 0.118 45.256 45.100 0.064 0.000 0.781 579 G HN 0.418 nan 8.290 nan 0.000 0.528 580 Y N 1.246 121.607 120.300 0.101 0.000 3.515 580 Y HA -0.312 4.238 4.550 0.001 0.000 0.214 580 Y C 2.318 178.360 175.900 0.236 0.000 1.166 580 Y CA 0.430 58.629 58.100 0.164 0.000 1.435 580 Y CB -2.276 36.270 38.460 0.143 0.000 1.414 580 Y HN 0.359 nan 8.280 nan 0.000 0.608 581 S N -1.444 114.394 115.700 0.230 0.000 2.423 581 S HA -0.176 4.294 4.470 0.001 0.000 0.231 581 S C 1.501 176.225 174.600 0.206 0.000 1.014 581 S CA 1.192 59.513 58.200 0.200 0.000 0.965 581 S CB -0.079 63.195 63.200 0.124 0.000 0.785 581 S HN 0.727 nan 8.310 nan 0.000 0.495 582 E N -0.042 120.290 120.200 0.219 0.000 2.216 582 E HA -0.065 4.285 4.350 0.001 0.000 0.192 582 E C 1.720 178.473 176.600 0.254 0.000 0.988 582 E CA 0.929 57.447 56.400 0.196 0.000 0.834 582 E CB -0.285 29.518 29.700 0.172 0.000 0.772 582 E HN 0.738 nan 8.360 nan 0.000 0.479 583 Y N 1.585 122.028 120.300 0.239 0.000 2.206 583 Y HA -0.069 4.482 4.550 0.001 0.000 0.292 583 Y C 1.973 178.007 175.900 0.223 0.000 1.123 583 Y CA 1.133 59.397 58.100 0.274 0.000 1.142 583 Y CB -0.011 38.751 38.460 0.504 0.000 1.006 583 Y HN -0.108 nan 8.280 nan 0.000 0.518 584 L N -0.116 121.344 121.223 0.396 0.000 2.093 584 L HA -0.187 4.154 4.340 0.001 0.000 0.208 584 L C 1.895 178.830 176.870 0.109 0.000 1.085 584 L CA 1.262 56.244 54.840 0.236 0.000 0.755 584 L CB -0.546 41.675 42.059 0.270 0.000 0.904 584 L HN 0.214 nan 8.230 nan 0.000 0.435 585 D N -0.035 120.434 120.400 0.114 0.000 2.144 585 D HA -0.173 4.468 4.640 0.001 0.000 0.199 585 D C 2.176 178.495 176.300 0.031 0.000 0.984 585 D CA 0.920 54.964 54.000 0.072 0.000 0.834 585 D CB -0.033 40.814 40.800 0.078 0.000 0.955 585 D HN 0.035 nan 8.370 nan 0.000 0.465 586 K N 1.024 121.428 120.400 0.006 0.000 2.025 586 K HA -0.054 4.267 4.320 0.001 0.000 0.207 586 K C 2.126 178.679 176.600 -0.077 0.000 1.049 586 K CA 0.421 56.683 56.287 -0.041 0.000 0.933 586 K CB -0.592 31.864 32.500 -0.072 0.000 0.714 586 K HN 0.017 nan 8.250 nan 0.000 0.438 587 V N 1.827 121.663 119.914 -0.131 0.000 2.332 587 V HA -0.254 3.866 4.120 0.001 0.000 0.248 587 V C 2.358 178.434 176.094 -0.029 0.000 1.055 587 V CA 1.856 64.090 62.300 -0.110 0.000 1.038 587 V CB -0.340 31.412 31.823 -0.118 0.000 0.651 587 V HN 0.358 nan 8.190 nan 0.000 0.450 588 K N -0.252 120.152 120.400 0.006 0.000 2.097 588 K HA -0.198 4.123 4.320 0.001 0.000 0.206 588 K C 2.270 178.873 176.600 0.006 0.000 1.049 588 K CA 1.381 57.682 56.287 0.023 0.000 0.933 588 K CB -0.215 32.314 32.500 0.048 0.000 0.717 588 K HN 0.417 nan 8.250 nan 0.000 0.442 589 K N 0.912 121.312 120.400 0.000 0.000 2.026 589 K HA -0.106 4.215 4.320 0.001 0.000 0.208 589 K C 2.167 178.753 176.600 -0.023 0.000 1.048 589 K CA 1.198 57.482 56.287 -0.005 0.000 0.929 589 K CB -0.193 32.305 32.500 -0.003 0.000 0.713 589 K HN 0.059 nan 8.250 nan 0.000 0.439 590 L N 0.640 121.844 121.223 -0.032 0.000 2.012 590 L HA -0.240 4.101 4.340 0.001 0.000 0.210 590 L C 2.390 179.230 176.870 -0.049 0.000 1.073 590 L CA 1.091 55.906 54.840 -0.042 0.000 0.748 590 L CB -0.650 41.381 42.059 -0.047 0.000 0.891 590 L HN 0.010 nan 8.230 nan 0.000 0.431 591 V N -0.984 118.904 119.914 -0.043 0.000 2.287 591 V HA -0.345 3.776 4.120 0.001 0.000 0.248 591 V C 2.626 178.663 176.094 -0.095 0.000 1.053 591 V CA 2.001 64.268 62.300 -0.055 0.000 1.027 591 V CB -0.658 31.145 31.823 -0.035 0.000 0.646 591 V HN 0.575 nan 8.190 nan 0.000 0.447 592 C N -0.527 118.718 119.300 -0.092 0.000 2.413 592 C HA -0.214 4.247 4.460 0.001 0.000 0.277 592 C C 2.854 177.767 174.990 -0.128 0.000 1.265 592 C CA 1.121 60.051 59.018 -0.146 0.000 1.752 592 C CB -1.176 26.532 27.740 -0.053 0.000 1.998 592 C HN 0.609 nan 8.230 nan 0.000 0.489 593 Q N 0.030 119.784 119.800 -0.077 0.000 2.119 593 Q HA -0.101 4.240 4.340 0.001 0.000 0.201 593 Q C 2.234 178.188 176.000 -0.076 0.000 0.972 593 Q CA 1.135 56.900 55.803 -0.063 0.000 0.847 593 Q CB -0.206 28.503 28.738 -0.047 0.000 0.903 593 Q HN 0.690 nan 8.270 nan 0.000 0.433 594 L N -0.074 121.099 121.223 -0.084 0.000 2.046 594 L HA -0.223 4.118 4.340 0.001 0.000 0.208 594 L C 2.139 178.953 176.870 -0.093 0.000 1.077 594 L CA 0.725 55.517 54.840 -0.080 0.000 0.747 594 L CB -0.379 41.638 42.059 -0.070 0.000 0.896 594 L HN 0.221 nan 8.230 nan 0.000 0.432 595 I N 0.305 120.791 120.570 -0.140 0.000 2.113 595 I HA -0.302 3.869 4.170 0.001 0.000 0.238 595 I C 2.022 178.068 176.117 -0.117 0.000 1.070 595 I CA 1.700 62.897 61.300 -0.171 0.000 1.332 595 I CB -0.822 36.949 38.000 -0.381 0.000 1.044 595 I HN 0.241 nan 8.210 nan 0.000 0.402 596 N N 0.638 119.268 118.700 -0.116 0.000 2.585 596 N HA -0.214 4.527 4.740 0.001 0.000 0.188 596 N C 0.453 175.942 175.510 -0.036 0.000 1.102 596 N CA 0.579 53.604 53.050 -0.042 0.000 0.920 596 N CB -0.348 38.128 38.487 -0.019 0.000 0.963 596 N HN 0.364 nan 8.380 nan 0.000 0.447 597 N N 0.856 119.525 118.700 -0.052 0.000 2.666 597 N HA -0.187 4.554 4.740 0.001 0.000 0.248 597 N C -1.233 174.256 175.510 -0.035 0.000 1.118 597 N CA 0.755 53.778 53.050 -0.045 0.000 0.722 597 N CB -0.821 37.641 38.487 -0.041 0.000 1.050 597 N HN 0.308 nan 8.380 nan 0.000 0.550 598 D N 0.000 120.381 120.400 -0.031 0.000 6.856 598 D HA 0.000 4.641 4.640 0.001 0.000 0.175 598 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 598 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 598 D HN 0.000 nan 8.370 nan 0.000 0.683