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 1tzo_1_A DATA FIRST_RESID 174 DATA SEQUENCE TVPDRDNDGI PDSLEVEGYT VDVKNKRTFL SPWISNIHEK KGLTKYKSSP DATA SEQUENCE EKWSTASDPY SDFEKVTGRI DKNVSPEARH PLVAAYPIVH VDMENIILSK DATA SEQUENCE NEXXXXXXXD SQTRTISKNT STSRTHTSEV HGNAEVHASF FDIGGSVSAG DATA SEQUENCE FSNSNSSTVA IDHSLSLAGE RTWAETMGLN TADTARLNAN IRYVNTGTAP DATA SEQUENCE IYNVLPTTSL VLGKNQTLAT IKAKENQLSQ ILAPNNYYPS KNLAPIALNA DATA SEQUENCE QDXXSSTPIT MNYNQFLELE KTKQLRLDTD QVYGNIATYN FENGRVRVDT DATA SEQUENCE GSNWSEVLPQ IQETTARIIF NGKDLNLVER RIAAVNPSDP LETTKPDMTL DATA SEQUENCE KEALKIAFGF NEPNGNLQYQ GKDITEFDFN FDQQTSQNIK NQLAELNATN DATA SEQUENCE IYTVLDKIKL NAKMNILIRD KRFHYDRNNI AVGADESVVK EAHREVINSS DATA SEQUENCE TEGLLLNIDK DIRKILSGYI VEIEDTEGLK EVINDRYDML NISSLRQDGK DATA SEQUENCE TFIDFKKYND KLPLYISNPN YKVNVYAVTK ENTIINPSEN GDTSTNGIKK DATA SEQUENCE ILIFSKKGYE IG 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 174 T HA 0.000 nan 4.350 nan 0.000 0.228 174 T C 0.000 174.686 174.700 -0.023 0.000 1.109 174 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 174 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 175 V N 2.564 122.460 119.914 -0.030 0.000 2.529 175 V HA 0.305 4.425 4.120 0.000 0.000 0.292 175 V C -1.677 174.392 176.094 -0.042 0.000 1.028 175 V CA -1.031 61.247 62.300 -0.037 0.000 1.074 175 V CB 0.020 31.815 31.823 -0.048 0.000 0.958 175 V HN 0.515 nan 8.190 nan 0.000 0.481 176 P HA 0.241 nan 4.420 nan 0.000 0.266 176 P C -0.684 176.588 177.300 -0.048 0.000 1.215 176 P CA 0.164 63.243 63.100 -0.034 0.000 0.763 176 P CB 0.256 31.941 31.700 -0.024 0.000 0.806 177 D N 2.192 122.566 120.400 -0.044 0.000 2.381 177 D HA 0.122 4.762 4.640 0.000 0.000 0.245 177 D C 0.842 177.128 176.300 -0.023 0.000 1.297 177 D CA -0.384 53.585 54.000 -0.052 0.000 0.931 177 D CB 0.558 41.312 40.800 -0.077 0.000 1.334 177 D HN 0.046 nan 8.370 nan 0.000 0.535 178 R N 0.674 121.167 120.500 -0.012 0.000 2.092 178 R HA -0.091 4.249 4.340 0.000 0.000 0.231 178 R C 0.963 177.281 176.300 0.029 0.000 1.119 178 R CA 1.733 57.837 56.100 0.007 0.000 0.970 178 R CB 0.104 30.409 30.300 0.008 0.000 0.864 178 R HN 0.354 nan 8.270 nan 0.000 0.440 179 D N -0.845 119.576 120.400 0.036 0.000 2.317 179 D HA -0.131 4.509 4.640 0.000 0.000 0.211 179 D C 0.427 176.809 176.300 0.137 0.000 0.966 179 D CA 0.440 54.495 54.000 0.092 0.000 0.876 179 D CB -0.345 40.502 40.800 0.077 0.000 0.927 179 D HN 0.092 nan 8.370 nan 0.000 0.519 180 N N 0.142 118.880 118.700 0.063 0.000 2.741 180 N HA -0.244 4.496 4.740 0.000 0.000 0.251 180 N C 0.123 175.683 175.510 0.084 0.000 1.112 180 N CA 1.291 54.378 53.050 0.062 0.000 0.750 180 N CB -1.341 37.203 38.487 0.094 0.000 1.119 180 N HN 0.511 nan 8.380 nan 0.000 0.561 181 D N -2.466 117.941 120.400 0.012 0.000 2.123 181 D HA 0.156 4.796 4.640 0.000 0.000 0.200 181 D C 1.760 177.965 176.300 -0.158 0.000 0.976 181 D CA 1.884 55.822 54.000 -0.103 0.000 0.831 181 D CB -0.600 40.048 40.800 -0.253 0.000 0.974 181 D HN 0.593 nan 8.370 nan 0.000 0.469 182 G N -0.494 108.131 108.800 -0.292 0.000 2.813 182 G HA2 -0.111 3.849 3.960 0.000 0.000 0.194 182 G HA3 -0.111 3.849 3.960 0.000 0.000 0.194 182 G C 0.003 174.514 174.900 -0.649 0.000 1.010 182 G CA -0.125 44.640 45.100 -0.559 0.000 0.771 182 G HN 0.292 nan 8.290 nan 0.000 0.485 183 I N 3.347 123.598 120.570 -0.532 0.000 2.304 183 I HA 0.303 4.473 4.170 0.000 0.000 0.291 183 I C -2.187 173.733 176.117 -0.329 0.000 1.018 183 I CA -2.131 58.865 61.300 -0.507 0.000 1.260 183 I CB 1.767 39.403 38.000 -0.607 0.000 1.390 183 I HN -0.105 nan 8.210 nan 0.000 0.475 184 P HA -0.003 nan 4.420 nan 0.000 0.266 184 P C 0.085 177.312 177.300 -0.122 0.000 1.195 184 P CA -0.058 62.948 63.100 -0.157 0.000 0.768 184 P CB 0.615 32.242 31.700 -0.122 0.000 0.838 185 D N 1.636 121.992 120.400 -0.074 0.000 2.205 185 D HA -0.225 4.415 4.640 0.000 0.000 0.190 185 D C 1.985 178.276 176.300 -0.015 0.000 1.002 185 D CA 2.426 56.403 54.000 -0.038 0.000 0.848 185 D CB -1.177 39.611 40.800 -0.020 0.000 0.975 185 D HN 0.471 nan 8.370 nan 0.000 0.449 186 S N 1.205 116.901 115.700 -0.006 0.000 2.406 186 S HA -0.279 4.191 4.470 0.000 0.000 0.242 186 S C 2.308 176.939 174.600 0.051 0.000 1.079 186 S CA 1.586 59.798 58.200 0.020 0.000 1.133 186 S CB -1.135 62.074 63.200 0.014 0.000 1.005 186 S HN 0.307 nan 8.310 nan 0.000 0.443 187 L N 1.292 122.533 121.223 0.031 0.000 1.948 187 L HA -0.122 4.218 4.340 0.000 0.000 0.212 187 L C 3.044 180.046 176.870 0.219 0.000 1.074 187 L CA 2.108 57.010 54.840 0.103 0.000 0.753 187 L CB -0.826 41.197 42.059 -0.060 0.000 0.888 187 L HN 0.383 nan 8.230 nan 0.000 0.432 188 E N -0.373 119.845 120.200 0.031 0.000 2.208 188 E HA -0.238 4.112 4.350 0.000 0.000 0.202 188 E C 1.862 178.581 176.600 0.198 0.000 1.014 188 E CA 1.801 58.292 56.400 0.151 0.000 0.819 188 E CB 0.112 29.798 29.700 -0.024 0.000 0.735 188 E HN 0.325 nan 8.360 nan 0.000 0.469 189 V N -0.357 119.628 119.914 0.119 0.000 2.575 189 V HA -0.059 4.061 4.120 0.000 0.000 0.242 189 V C 1.816 177.962 176.094 0.085 0.000 1.045 189 V CA 1.599 63.950 62.300 0.086 0.000 1.065 189 V CB -0.242 31.613 31.823 0.054 0.000 0.717 189 V HN 0.163 nan 8.190 nan 0.000 0.467 190 E N 0.184 120.445 120.200 0.102 0.000 2.250 190 E HA 0.395 4.745 4.350 0.000 0.000 0.192 190 E C 0.928 177.591 176.600 0.106 0.000 0.986 190 E CA 0.722 57.179 56.400 0.094 0.000 0.849 190 E CB 0.524 30.280 29.700 0.094 0.000 0.797 190 E HN 0.604 nan 8.360 nan 0.000 0.482 191 G N 0.198 109.093 108.800 0.158 0.000 2.326 191 G HA2 0.209 4.169 3.960 0.000 0.000 0.478 191 G HA3 0.209 4.169 3.960 0.000 0.000 0.478 191 G C -1.422 173.629 174.900 0.253 0.000 1.551 191 G CA -0.614 44.539 45.100 0.088 0.000 0.946 191 G HN 0.142 nan 8.290 nan 0.000 0.671 192 Y N -2.332 118.014 120.300 0.077 0.000 2.895 192 Y HA 0.888 5.438 4.550 -0.000 0.000 0.339 192 Y C -0.446 175.533 175.900 0.132 0.000 1.363 192 Y CA -0.694 57.493 58.100 0.146 0.000 1.085 192 Y CB 1.249 39.768 38.460 0.098 0.000 1.500 192 Y HN 1.465 nan 8.280 nan 0.000 0.442 193 T N 0.347 115.130 114.554 0.381 0.000 2.907 193 T HA 0.537 4.887 4.350 0.000 0.000 0.344 193 T C -2.270 172.620 174.700 0.316 0.000 1.675 193 T CA -0.576 61.706 62.100 0.304 0.000 1.076 193 T CB 1.177 70.098 68.868 0.088 0.000 1.483 193 T HN 0.870 nan 8.240 nan 0.000 0.487 194 V N 3.690 123.803 119.914 0.331 0.000 2.539 194 V HA 0.747 4.867 4.120 0.000 0.000 0.292 194 V C -0.128 176.077 176.094 0.185 0.000 1.045 194 V CA -0.301 62.147 62.300 0.246 0.000 0.945 194 V CB 1.639 33.595 31.823 0.221 0.000 0.993 194 V HN 0.969 nan 8.190 nan 0.000 0.464 195 D N 1.823 122.332 120.400 0.181 0.000 2.602 195 D HA 0.568 5.208 4.640 0.000 0.000 0.236 195 D C -1.109 175.289 176.300 0.164 0.000 1.209 195 D CA -0.357 53.741 54.000 0.164 0.000 0.831 195 D CB 2.511 43.417 40.800 0.176 0.000 1.478 195 D HN 0.462 nan 8.370 nan 0.000 0.438 196 V N 1.035 121.026 119.914 0.129 0.000 2.370 196 V HA 0.544 4.664 4.120 0.000 0.000 0.283 196 V C 0.940 177.108 176.094 0.123 0.000 1.023 196 V CA -0.708 61.648 62.300 0.094 0.000 0.857 196 V CB 1.114 32.971 31.823 0.056 0.000 0.985 196 V HN 0.615 nan 8.190 nan 0.000 0.443 197 K N 3.833 124.321 120.400 0.148 0.000 2.696 197 K HA 0.135 4.455 4.320 0.000 0.000 0.169 197 K C 1.465 178.126 176.600 0.101 0.000 1.126 197 K CA 0.327 56.727 56.287 0.189 0.000 1.251 197 K CB -0.042 32.662 32.500 0.339 0.000 1.753 197 K HN 0.769 nan 8.250 nan 0.000 0.480 198 N N 0.573 119.325 118.700 0.086 0.000 2.020 198 N HA -0.109 4.631 4.740 0.000 0.000 0.191 198 N C 1.263 176.791 175.510 0.030 0.000 1.089 198 N CA 1.376 54.458 53.050 0.053 0.000 0.879 198 N CB -0.130 38.384 38.487 0.045 0.000 1.057 198 N HN 0.223 nan 8.380 nan 0.000 0.428 199 K N 0.293 120.697 120.400 0.007 0.000 2.402 199 K HA 0.218 4.538 4.320 0.000 0.000 0.204 199 K C 0.023 176.603 176.600 -0.033 0.000 1.056 199 K CA -0.034 56.251 56.287 -0.003 0.000 1.069 199 K CB 0.669 33.169 32.500 -0.001 0.000 0.888 199 K HN 0.123 nan 8.250 nan 0.000 0.546 200 R N 0.843 121.299 120.500 -0.074 0.000 2.543 200 R HA 0.284 4.624 4.340 0.000 0.000 0.268 200 R C 0.345 176.524 176.300 -0.201 0.000 1.067 200 R CA -0.170 55.829 56.100 -0.169 0.000 1.142 200 R CB 0.230 30.359 30.300 -0.284 0.000 1.110 200 R HN 0.001 nan 8.270 nan 0.000 0.549 201 T N -1.528 112.881 114.554 -0.242 0.000 2.792 201 T HA 0.615 4.965 4.350 0.000 0.000 0.280 201 T C -0.743 173.824 174.700 -0.222 0.000 0.990 201 T CA -0.634 61.383 62.100 -0.139 0.000 0.960 201 T CB 0.387 69.240 68.868 -0.026 0.000 0.939 201 T HN 0.177 nan 8.240 nan 0.000 0.439 202 F N 2.670 122.672 119.950 0.086 0.000 2.443 202 F HA 0.574 5.101 4.527 0.000 0.000 0.335 202 F C -0.118 175.741 175.800 0.098 0.000 1.104 202 F CA -1.750 56.300 58.000 0.084 0.000 1.013 202 F CB 1.886 40.934 39.000 0.080 0.000 1.136 202 F HN 0.509 nan 8.300 nan 0.000 0.470 203 L N 3.809 125.219 121.223 0.312 0.000 2.270 203 L HA 0.483 4.823 4.340 0.000 0.000 0.286 203 L C -0.192 176.790 176.870 0.187 0.000 1.059 203 L CA 0.273 55.233 54.840 0.201 0.000 0.839 203 L CB 0.157 42.255 42.059 0.064 0.000 1.221 203 L HN 0.501 nan 8.230 nan 0.000 0.431 204 S N 6.369 122.202 115.700 0.221 0.000 2.648 204 S HA 0.803 5.273 4.470 0.000 0.000 0.305 204 S C -2.736 172.032 174.600 0.279 0.000 1.094 204 S CA -1.564 56.764 58.200 0.213 0.000 0.983 204 S CB 1.574 64.919 63.200 0.242 0.000 1.101 204 S HN 0.542 nan 8.310 nan 0.000 0.514 205 P HA 0.104 nan 4.420 nan 0.000 0.276 205 P C -0.424 177.145 177.300 0.448 0.000 1.252 205 P CA -0.631 62.664 63.100 0.325 0.000 0.802 205 P CB 0.400 32.229 31.700 0.214 0.000 1.035 206 W N 2.431 123.828 121.300 0.163 0.000 2.193 206 W HA 0.139 4.799 4.660 0.000 0.000 0.338 206 W C -0.726 175.934 176.519 0.235 0.000 1.310 206 W CA -0.056 57.404 57.345 0.192 0.000 1.243 206 W CB 0.453 29.955 29.460 0.071 0.000 1.165 206 W HN 0.146 nan 8.180 nan 0.000 0.566 207 I N 5.643 125.957 120.570 -0.427 0.000 2.719 207 I HA -0.054 4.116 4.170 0.000 0.000 0.275 207 I C 1.096 176.710 176.117 -0.839 0.000 1.228 207 I CA -0.413 60.552 61.300 -0.558 0.000 1.035 207 I CB 0.612 38.212 38.000 -0.666 0.000 1.286 207 I HN 0.430 nan 8.210 nan 0.000 0.531 208 S N 3.039 118.314 115.700 -0.708 0.000 2.421 208 S HA -0.226 4.244 4.470 0.000 0.000 0.239 208 S C 1.691 176.101 174.600 -0.315 0.000 1.054 208 S CA 1.736 59.676 58.200 -0.435 0.000 1.035 208 S CB -0.072 63.054 63.200 -0.122 0.000 0.840 208 S HN 0.620 nan 8.310 nan 0.000 0.475 209 N N 1.799 120.320 118.700 -0.299 0.000 2.030 209 N HA -0.050 4.690 4.740 0.000 0.000 0.194 209 N C 1.995 177.358 175.510 -0.245 0.000 1.074 209 N CA 1.776 54.693 53.050 -0.222 0.000 0.860 209 N CB -0.694 37.676 38.487 -0.196 0.000 1.055 209 N HN 0.589 nan 8.380 nan 0.000 0.429 210 I N -1.209 119.167 120.570 -0.325 0.000 2.439 210 I HA -0.095 4.075 4.170 0.000 0.000 0.251 210 I C 2.013 177.968 176.117 -0.269 0.000 1.139 210 I CA 1.289 62.414 61.300 -0.292 0.000 1.438 210 I CB -0.409 37.397 38.000 -0.324 0.000 1.085 210 I HN 0.055 nan 8.210 nan 0.000 0.427 211 H N 1.515 120.358 119.070 -0.379 0.000 2.284 211 H HA -0.090 4.466 4.556 0.000 0.000 0.304 211 H C 2.058 177.229 175.328 -0.262 0.000 1.069 211 H CA 1.941 57.731 56.048 -0.429 0.000 1.327 211 H CB -0.541 28.625 29.762 -0.994 0.000 1.387 211 H HN 0.484 nan 8.280 nan 0.000 0.498 212 E N 1.288 121.377 120.200 -0.184 0.000 2.208 212 E HA -0.228 4.122 4.350 0.000 0.000 0.202 212 E C 1.764 178.404 176.600 0.066 0.000 1.014 212 E CA 1.419 57.867 56.400 0.080 0.000 0.819 212 E CB 0.141 29.887 29.700 0.077 0.000 0.735 212 E HN 0.400 nan 8.360 nan 0.000 0.469 213 K N 0.301 120.705 120.400 0.007 0.000 1.973 213 K HA -0.123 4.197 4.320 0.000 0.000 0.210 213 K C 2.181 178.806 176.600 0.042 0.000 1.045 213 K CA 1.539 57.836 56.287 0.016 0.000 0.937 213 K CB -0.157 32.334 32.500 -0.014 0.000 0.721 213 K HN 0.017 nan 8.250 nan 0.000 0.438 214 K N -0.470 119.961 120.400 0.052 0.000 2.228 214 K HA -0.161 4.159 4.320 0.000 0.000 0.205 214 K C 1.258 177.906 176.600 0.080 0.000 1.045 214 K CA 1.215 57.544 56.287 0.070 0.000 0.931 214 K CB -0.106 32.452 32.500 0.096 0.000 0.727 214 K HN 0.580 nan 8.250 nan 0.000 0.458 215 G N 0.231 109.090 108.800 0.099 0.000 2.184 215 G HA2 -0.209 3.751 3.960 0.000 0.000 0.206 215 G HA3 -0.209 3.751 3.960 0.000 0.000 0.206 215 G C 0.281 175.246 174.900 0.108 0.000 0.995 215 G CA -0.213 44.945 45.100 0.096 0.000 0.651 215 G HN 0.083 nan 8.290 nan 0.000 0.511 216 L N 0.518 121.831 121.223 0.150 0.000 2.332 216 L HA 0.435 4.775 4.340 0.000 0.000 0.219 216 L C 1.031 177.933 176.870 0.053 0.000 1.199 216 L CA 0.889 55.805 54.840 0.126 0.000 0.830 216 L CB -0.081 42.088 42.059 0.184 0.000 1.192 216 L HN 0.227 nan 8.230 nan 0.000 0.571 217 T N -0.760 113.647 114.554 -0.246 0.000 2.900 217 T HA 0.216 4.566 4.350 0.000 0.000 0.295 217 T C -0.493 173.486 174.700 -1.202 0.000 1.044 217 T CA -0.793 60.916 62.100 -0.653 0.000 0.995 217 T CB 1.784 70.169 68.868 -0.806 0.000 1.072 217 T HN 0.334 nan 8.240 nan 0.000 0.473 218 K N 2.587 122.164 120.400 -1.372 0.000 2.171 218 K HA 0.219 4.539 4.320 0.000 0.000 0.274 218 K C -1.064 174.952 176.600 -0.973 0.000 1.110 218 K CA -0.301 55.038 56.287 -1.580 0.000 0.952 218 K CB -0.094 31.479 32.500 -1.546 0.000 1.309 218 K HN 0.470 nan 8.250 nan 0.000 0.414 219 Y N 2.620 122.394 120.300 -0.876 0.000 2.316 219 Y HA 0.195 4.746 4.550 0.001 0.000 0.331 219 Y C 0.267 175.513 175.900 -1.090 0.000 1.083 219 Y CA -0.271 57.237 58.100 -0.987 0.000 1.206 219 Y CB 1.071 38.839 38.460 -1.154 0.000 1.195 219 Y HN 0.319 nan 8.280 nan 0.000 0.497 220 K N 2.711 122.870 120.400 -0.402 0.000 2.637 220 K HA 0.521 4.841 4.320 0.000 0.000 0.248 220 K C -1.016 175.597 176.600 0.021 0.000 0.971 220 K CA -0.299 55.897 56.287 -0.152 0.000 0.858 220 K CB 0.842 33.279 32.500 -0.105 0.000 1.170 220 K HN 0.795 nan 8.250 nan 0.000 0.443 221 S N 1.095 116.895 115.700 0.166 0.000 2.837 221 S HA 0.464 4.934 4.470 0.000 0.000 0.314 221 S C -0.406 174.255 174.600 0.102 0.000 1.098 221 S CA -0.822 57.456 58.200 0.130 0.000 0.903 221 S CB 1.373 64.660 63.200 0.145 0.000 1.310 221 S HN 0.394 nan 8.310 nan 0.000 0.581 222 S N 1.775 117.518 115.700 0.072 0.000 2.508 222 S HA 0.469 4.939 4.470 0.000 0.000 0.284 222 S C -1.848 172.775 174.600 0.039 0.000 1.192 222 S CA -1.954 56.278 58.200 0.053 0.000 1.070 222 S CB 1.074 64.302 63.200 0.048 0.000 1.004 222 S HN 0.569 nan 8.310 nan 0.000 0.493 223 P HA 0.076 nan 4.420 nan 0.000 0.231 223 P C 0.359 177.669 177.300 0.016 0.000 1.168 223 P CA 0.695 63.799 63.100 0.008 0.000 0.779 223 P CB 0.197 31.901 31.700 0.007 0.000 0.844 224 E N -0.357 119.861 120.200 0.030 0.000 2.481 224 E HA 0.128 4.478 4.350 0.000 0.000 0.198 224 E C 0.275 176.913 176.600 0.063 0.000 1.027 224 E CA 0.118 56.541 56.400 0.039 0.000 0.900 224 E CB 0.354 30.073 29.700 0.031 0.000 0.993 224 E HN 0.334 nan 8.360 nan 0.000 0.482 225 K N -0.369 120.075 120.400 0.074 0.000 2.259 225 K HA 0.134 4.454 4.320 0.000 0.000 0.249 225 K C -0.416 176.283 176.600 0.165 0.000 0.942 225 K CA -0.713 55.643 56.287 0.116 0.000 0.816 225 K CB 1.685 34.242 32.500 0.095 0.000 1.155 225 K HN -0.071 nan 8.250 nan 0.000 0.428 226 W N 1.885 123.197 121.300 0.021 0.000 2.381 226 W HA -0.063 4.598 4.660 0.001 0.000 0.321 226 W C 0.867 177.418 176.519 0.053 0.000 1.196 226 W CA 1.405 58.772 57.345 0.036 0.000 1.304 226 W CB 0.202 29.680 29.460 0.030 0.000 1.166 226 W HN 0.383 nan 8.180 nan 0.000 0.473 227 S N -0.490 115.384 115.700 0.290 0.000 2.566 227 S HA 0.247 4.717 4.470 0.000 0.000 0.324 227 S C 0.664 175.341 174.600 0.129 0.000 1.081 227 S CA -0.221 58.069 58.200 0.149 0.000 1.105 227 S CB 1.146 64.493 63.200 0.245 0.000 0.981 227 S HN 0.099 nan 8.310 nan 0.000 0.464 228 T N 4.152 118.756 114.554 0.084 0.000 2.849 228 T HA -0.090 4.260 4.350 0.000 0.000 0.270 228 T C 1.973 176.717 174.700 0.073 0.000 1.066 228 T CA 1.519 63.665 62.100 0.077 0.000 1.130 228 T CB -0.225 68.685 68.868 0.070 0.000 0.864 228 T HN 0.735 nan 8.240 nan 0.000 0.481 229 A N 0.373 123.244 122.820 0.085 0.000 1.970 229 A HA 0.218 4.538 4.320 0.000 0.000 0.216 229 A C 1.952 179.571 177.584 0.058 0.000 1.170 229 A CA 1.356 53.434 52.037 0.068 0.000 0.645 229 A CB -0.105 18.952 19.000 0.094 0.000 0.816 229 A HN 0.361 nan 8.150 nan 0.000 0.447 230 S N -1.472 114.281 115.700 0.088 0.000 1.867 230 S HA -0.140 4.330 4.470 0.000 0.000 0.250 230 S C -0.007 174.640 174.600 0.077 0.000 1.187 230 S CA 0.506 58.751 58.200 0.074 0.000 1.221 230 S CB -1.898 61.322 63.200 0.034 0.000 1.506 230 S HN 0.977 nan 8.310 nan 0.000 0.582 231 D N 2.827 123.298 120.400 0.119 0.000 2.368 231 D HA 0.280 4.920 4.640 0.000 0.000 0.240 231 D C -1.342 174.973 176.300 0.024 0.000 1.169 231 D CA -1.108 52.971 54.000 0.131 0.000 0.906 231 D CB -0.022 40.978 40.800 0.333 0.000 1.187 231 D HN 0.184 nan 8.370 nan 0.000 0.435 232 P HA -0.114 nan 4.420 nan 0.000 0.261 232 P C -0.917 176.113 177.300 -0.451 0.000 1.288 232 P CA 0.566 63.363 63.100 -0.505 0.000 0.751 232 P CB -0.537 30.607 31.700 -0.926 0.000 1.103 233 Y N -0.042 120.381 120.300 0.205 0.000 2.326 233 Y HA 0.242 4.792 4.550 0.001 0.000 0.331 233 Y C 1.070 176.929 175.900 -0.068 0.000 0.962 233 Y CA -1.198 56.975 58.100 0.122 0.000 1.167 233 Y CB 1.211 39.698 38.460 0.046 0.000 1.148 233 Y HN -0.148 nan 8.280 nan 0.000 0.463 234 S N 1.024 116.478 115.700 -0.409 0.000 2.558 234 S HA -0.051 4.419 4.470 0.000 0.000 0.288 234 S C 0.748 175.118 174.600 -0.383 0.000 1.318 234 S CA -0.424 57.186 58.200 -0.983 0.000 1.056 234 S CB 0.752 62.888 63.200 -1.774 0.000 0.853 234 S HN 0.695 nan 8.310 nan 0.000 0.505 235 D N 1.496 121.720 120.400 -0.294 0.000 2.158 235 D HA -0.138 4.502 4.640 0.000 0.000 0.197 235 D C 1.313 177.556 176.300 -0.095 0.000 0.995 235 D CA 1.264 55.180 54.000 -0.140 0.000 0.846 235 D CB -0.340 40.404 40.800 -0.092 0.000 0.941 235 D HN 0.640 nan 8.370 nan 0.000 0.456 236 F N 2.020 121.777 119.950 -0.321 0.000 2.051 236 F HA -0.116 4.411 4.527 0.000 0.000 0.296 236 F C 2.197 177.884 175.800 -0.188 0.000 1.122 236 F CA 1.301 59.153 58.000 -0.246 0.000 1.201 236 F CB -0.713 38.147 39.000 -0.232 0.000 0.978 236 F HN -0.093 nan 8.300 nan 0.000 0.472 237 E N 0.242 120.263 120.200 -0.299 0.000 2.136 237 E HA -0.289 4.061 4.350 0.000 0.000 0.202 237 E C 2.136 178.540 176.600 -0.327 0.000 1.019 237 E CA 1.924 58.095 56.400 -0.381 0.000 0.819 237 E CB -0.122 29.454 29.700 -0.206 0.000 0.739 237 E HN 0.471 nan 8.360 nan 0.000 0.458 238 K N 0.102 120.368 120.400 -0.225 0.000 1.968 238 K HA -0.130 4.190 4.320 0.000 0.000 0.215 238 K C 2.382 178.837 176.600 -0.241 0.000 1.040 238 K CA 1.497 57.656 56.287 -0.212 0.000 0.959 238 K CB -0.604 31.796 32.500 -0.167 0.000 0.740 238 K HN 0.097 nan 8.250 nan 0.000 0.443 239 V N -0.317 119.415 119.914 -0.304 0.000 2.363 239 V HA -0.309 3.811 4.120 0.000 0.000 0.254 239 V C 2.244 178.248 176.094 -0.149 0.000 1.074 239 V CA 2.598 64.665 62.300 -0.389 0.000 1.069 239 V CB -1.365 30.185 31.823 -0.456 0.000 0.659 239 V HN 0.468 nan 8.190 nan 0.000 0.455 240 T N -0.603 113.871 114.554 -0.133 0.000 2.857 240 T HA 0.239 4.589 4.350 0.000 0.000 0.266 240 T C 1.571 176.166 174.700 -0.176 0.000 1.048 240 T CA 2.409 64.433 62.100 -0.128 0.000 1.139 240 T CB -0.506 68.165 68.868 -0.328 0.000 0.874 240 T HN 1.680 nan 8.240 nan 0.000 0.455 241 G N 0.998 109.650 108.800 -0.247 0.000 2.179 241 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 241 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 241 G C 0.300 174.990 174.900 -0.350 0.000 0.990 241 G CA -0.048 44.914 45.100 -0.229 0.000 0.646 241 G HN 0.572 nan 8.290 nan 0.000 0.517 242 R N 0.414 120.591 120.500 -0.539 0.000 3.701 242 R HA 0.675 5.015 4.340 0.000 0.000 0.210 242 R C 0.191 175.777 176.300 -1.189 0.000 1.598 242 R CA 0.202 55.695 56.100 -1.012 0.000 1.427 242 R CB 0.172 29.885 30.300 -0.979 0.000 1.339 242 R HN 0.530 nan 8.270 nan 0.000 0.720 243 I N -0.762 119.401 120.570 -0.679 0.000 3.181 243 I HA 0.169 4.339 4.170 0.000 0.000 0.311 243 I C -1.152 174.880 176.117 -0.142 0.000 1.287 243 I CA -1.094 60.002 61.300 -0.340 0.000 0.958 243 I CB 2.532 40.369 38.000 -0.272 0.000 1.294 243 I HN 0.145 nan 8.210 nan 0.000 0.467 244 D N 3.998 124.398 120.400 0.000 0.000 2.402 244 D HA -0.032 4.608 4.640 0.000 0.000 0.268 244 D C 0.863 177.161 176.300 -0.004 0.000 1.294 244 D CA 0.350 54.391 54.000 0.068 0.000 0.945 244 D CB 0.799 41.706 40.800 0.180 0.000 1.112 244 D HN 0.308 nan 8.370 nan 0.000 0.517 245 K N 3.208 123.613 120.400 0.009 0.000 2.366 245 K HA -0.164 4.156 4.320 0.000 0.000 0.202 245 K C 1.043 177.641 176.600 -0.004 0.000 1.045 245 K CA 0.557 56.836 56.287 -0.013 0.000 0.934 245 K CB -0.060 32.443 32.500 0.005 0.000 0.746 245 K HN 0.523 nan 8.250 nan 0.000 0.470 246 N N 0.622 119.344 118.700 0.037 0.000 2.457 246 N HA -0.063 4.677 4.740 0.000 0.000 0.180 246 N C 0.234 175.747 175.510 0.005 0.000 1.050 246 N CA 0.137 53.208 53.050 0.036 0.000 0.906 246 N CB 0.167 38.708 38.487 0.090 0.000 0.968 246 N HN -0.082 nan 8.380 nan 0.000 0.445 247 V N 2.085 121.972 119.914 -0.045 0.000 2.673 247 V HA -0.067 4.053 4.120 0.000 0.000 0.303 247 V C 0.821 176.872 176.094 -0.073 0.000 1.046 247 V CA 0.059 62.296 62.300 -0.105 0.000 1.126 247 V CB 0.805 32.440 31.823 -0.314 0.000 0.934 247 V HN 0.155 nan 8.190 nan 0.000 0.487 248 S N 6.855 122.526 115.700 -0.048 0.000 2.559 248 S HA 0.026 4.496 4.470 0.000 0.000 0.282 248 S C -1.374 173.208 174.600 -0.029 0.000 1.336 248 S CA -0.467 57.714 58.200 -0.032 0.000 1.037 248 S CB 0.624 63.808 63.200 -0.027 0.000 0.853 248 S HN 0.684 nan 8.310 nan 0.000 0.523 249 P HA -0.145 nan 4.420 nan 0.000 0.212 249 P C 1.699 179.011 177.300 0.020 0.000 1.180 249 P CA 0.867 63.970 63.100 0.005 0.000 0.906 249 P CB -0.046 31.665 31.700 0.019 0.000 0.782 250 E N 0.457 120.667 120.200 0.017 0.000 2.267 250 E HA -0.179 4.171 4.350 0.000 0.000 0.197 250 E C 1.566 178.177 176.600 0.017 0.000 0.998 250 E CA 1.783 58.191 56.400 0.014 0.000 0.830 250 E CB -1.128 28.552 29.700 -0.032 0.000 0.751 250 E HN 0.171 nan 8.360 nan 0.000 0.491 251 A N 0.918 123.743 122.820 0.007 0.000 2.238 251 A HA 0.111 4.431 4.320 0.000 0.000 0.208 251 A C 2.019 179.613 177.584 0.016 0.000 1.177 251 A CA 0.335 52.386 52.037 0.022 0.000 0.804 251 A CB -0.270 18.745 19.000 0.025 0.000 0.823 251 A HN 0.017 nan 8.150 nan 0.000 0.482 252 R N -0.021 120.484 120.500 0.008 0.000 2.280 252 R HA -0.013 4.327 4.340 0.000 0.000 0.207 252 R C 0.551 176.842 176.300 -0.015 0.000 1.043 252 R CA 0.394 56.473 56.100 -0.035 0.000 1.006 252 R CB -0.535 29.747 30.300 -0.029 0.000 0.885 252 R HN 0.625 nan 8.270 nan 0.000 0.467 253 H N -0.020 119.032 119.070 -0.030 0.000 2.562 253 H HA 0.165 4.721 4.556 -0.000 0.000 0.314 253 H C -1.933 173.377 175.328 -0.029 0.000 1.079 253 H CA -2.577 53.470 56.048 -0.001 0.000 1.349 253 H CB 1.713 31.548 29.762 0.122 0.000 1.432 253 H HN -0.148 nan 8.280 nan 0.000 0.479 254 P HA -0.198 nan 4.420 nan 0.000 0.219 254 P C 0.959 178.398 177.300 0.231 0.000 1.151 254 P CA 1.492 64.629 63.100 0.062 0.000 0.850 254 P CB 0.223 31.866 31.700 -0.095 0.000 0.784 255 L N -2.407 119.120 121.223 0.506 0.000 2.741 255 L HA 0.151 4.491 4.340 0.000 0.000 0.237 255 L C 0.066 176.954 176.870 0.030 0.000 1.178 255 L CA -0.178 54.781 54.840 0.198 0.000 0.973 255 L CB 0.328 42.494 42.059 0.178 0.000 1.255 255 L HN -0.254 nan 8.230 nan 0.000 0.498 256 V N 1.261 121.211 119.914 0.061 0.000 2.284 256 V HA 0.409 4.529 4.120 0.000 0.000 0.274 256 V C 0.753 176.883 176.094 0.059 0.000 1.023 256 V CA -0.865 61.426 62.300 -0.015 0.000 0.808 256 V CB 1.294 33.078 31.823 -0.065 0.000 1.035 256 V HN 0.312 nan 8.190 nan 0.000 0.445 257 A N 4.189 127.037 122.820 0.047 0.000 2.591 257 A HA 0.410 4.730 4.320 0.000 0.000 0.244 257 A C 0.835 178.575 177.584 0.260 0.000 1.031 257 A CA 0.813 52.902 52.037 0.086 0.000 0.767 257 A CB 0.102 19.035 19.000 -0.113 0.000 0.942 257 A HN 1.468 nan 8.150 nan 0.000 0.514 258 A N 4.134 127.163 122.820 0.349 0.000 2.801 258 A HA 0.621 4.941 4.320 0.000 0.000 0.344 258 A C -0.206 177.796 177.584 0.697 0.000 1.322 258 A CA -0.524 51.766 52.037 0.423 0.000 0.913 258 A CB -0.364 18.800 19.000 0.275 0.000 1.140 258 A HN 1.247 nan 8.150 nan 0.000 0.487 259 Y N -0.107 120.340 120.300 0.245 0.000 2.665 259 Y HA 0.911 5.460 4.550 -0.001 0.000 0.336 259 Y C -3.211 172.566 175.900 -0.205 0.000 1.085 259 Y CA -3.298 54.842 58.100 0.067 0.000 1.096 259 Y CB 1.211 39.754 38.460 0.138 0.000 1.301 259 Y HN 0.226 nan 8.280 nan 0.000 0.493 260 P HA 0.520 nan 4.420 nan 0.000 0.283 260 P C -1.200 175.866 177.300 -0.390 0.000 1.271 260 P CA -0.529 62.257 63.100 -0.524 0.000 0.841 260 P CB 1.842 33.175 31.700 -0.613 0.000 1.122 261 I N 0.708 121.048 120.570 -0.384 0.000 2.586 261 I HA 0.254 4.424 4.170 0.000 0.000 0.281 261 I C -1.094 174.880 176.117 -0.237 0.000 1.145 261 I CA -0.708 60.459 61.300 -0.223 0.000 1.073 261 I CB 1.905 39.750 38.000 -0.259 0.000 1.238 261 I HN 0.020 nan 8.210 nan 0.000 0.461 262 V N 7.210 126.972 119.914 -0.253 0.000 2.487 262 V HA 0.621 4.741 4.120 0.000 0.000 0.298 262 V C -0.882 175.185 176.094 -0.045 0.000 1.028 262 V CA 0.011 62.151 62.300 -0.266 0.000 0.860 262 V CB 1.666 33.205 31.823 -0.472 0.000 0.991 262 V HN 0.842 nan 8.190 nan 0.000 0.427 263 H N 4.328 123.367 119.070 -0.051 0.000 2.824 263 H HA 0.863 5.419 4.556 0.000 0.000 0.345 263 H C -1.351 173.977 175.328 -0.000 0.000 1.252 263 H CA -1.134 54.913 56.048 -0.003 0.000 1.246 263 H CB 1.913 31.663 29.762 -0.020 0.000 1.908 263 H HN 0.417 nan 8.280 nan 0.000 0.601 264 V N 1.177 121.206 119.914 0.191 0.000 2.495 264 V HA 0.240 4.360 4.120 0.000 0.000 0.298 264 V C -0.560 175.602 176.094 0.113 0.000 1.031 264 V CA -0.724 61.573 62.300 -0.004 0.000 0.871 264 V CB 1.301 33.030 31.823 -0.156 0.000 0.988 264 V HN 0.876 nan 8.190 nan 0.000 0.432 265 D N 4.215 124.638 120.400 0.037 0.000 2.256 265 D HA 0.399 5.039 4.640 0.000 0.000 0.240 265 D C -0.487 175.830 176.300 0.029 0.000 1.062 265 D CA -0.416 53.647 54.000 0.104 0.000 0.832 265 D CB 1.720 42.635 40.800 0.193 0.000 1.135 265 D HN 0.553 nan 8.370 nan 0.000 0.484 266 M N 4.338 123.954 119.600 0.028 0.000 2.047 266 M HA 0.221 4.701 4.480 0.000 0.000 0.342 266 M C 0.632 176.941 176.300 0.015 0.000 1.058 266 M CA -0.303 54.999 55.300 0.003 0.000 0.991 266 M CB 0.766 33.365 32.600 -0.002 0.000 1.474 266 M HN 0.367 nan 8.290 nan 0.000 0.419 267 E N 2.699 122.903 120.200 0.007 0.000 2.051 267 E HA -0.133 4.217 4.350 0.000 0.000 0.192 267 E C -0.304 176.300 176.600 0.007 0.000 0.991 267 E CA 1.281 57.684 56.400 0.005 0.000 0.799 267 E CB 0.118 29.812 29.700 -0.009 0.000 0.748 267 E HN 0.843 nan 8.360 nan 0.000 0.449 268 N N -0.674 118.027 118.700 0.002 0.000 2.961 268 N HA 0.349 5.089 4.740 0.000 0.000 0.245 268 N C -1.010 174.498 175.510 -0.004 0.000 1.404 268 N CA -0.813 52.239 53.050 0.003 0.000 0.880 268 N CB 0.932 39.418 38.487 -0.002 0.000 1.461 268 N HN 0.052 nan 8.380 nan 0.000 0.510 269 I N -3.061 117.505 120.570 -0.006 0.000 3.206 269 I HA 0.757 4.927 4.170 0.000 0.000 0.313 269 I C -1.124 174.972 176.117 -0.035 0.000 1.103 269 I CA -1.330 59.960 61.300 -0.016 0.000 0.985 269 I CB 2.304 40.298 38.000 -0.011 0.000 1.240 269 I HN 0.595 nan 8.210 nan 0.000 0.464 270 I N 2.695 123.242 120.570 -0.038 0.000 2.611 270 I HA 0.436 4.606 4.170 0.000 0.000 0.287 270 I C -1.783 174.311 176.117 -0.040 0.000 1.184 270 I CA -0.425 60.845 61.300 -0.050 0.000 1.054 270 I CB 1.707 39.687 38.000 -0.034 0.000 1.257 270 I HN 0.548 nan 8.210 nan 0.000 0.435 271 L N 7.051 128.237 121.223 -0.061 0.000 2.334 271 L HA 0.716 5.056 4.340 0.000 0.000 0.276 271 L C -0.070 176.816 176.870 0.027 0.000 1.014 271 L CA -0.209 54.629 54.840 -0.002 0.000 0.815 271 L CB 1.964 44.021 42.059 -0.003 0.000 1.268 271 L HN 0.730 nan 8.230 nan 0.000 0.428 272 S N 0.864 116.609 115.700 0.075 0.000 2.843 272 S HA 0.565 5.035 4.470 0.000 0.000 0.301 272 S C -1.370 173.282 174.600 0.087 0.000 1.206 272 S CA -1.099 57.139 58.200 0.062 0.000 0.875 272 S CB 1.686 64.904 63.200 0.029 0.000 1.248 272 S HN 0.561 nan 8.310 nan 0.000 0.555 273 K N 0.805 121.238 120.400 0.055 0.000 2.235 273 K HA 0.432 4.752 4.320 0.000 0.000 0.266 273 K C -0.664 175.962 176.600 0.043 0.000 0.980 273 K CA -0.671 55.647 56.287 0.051 0.000 0.849 273 K CB 0.886 33.403 32.500 0.030 0.000 1.098 273 K HN 0.483 nan 8.250 nan 0.000 0.445 274 N N 3.055 121.785 118.700 0.050 0.000 2.412 274 N HA -0.098 4.642 4.740 0.000 0.000 0.258 274 N C -0.395 175.131 175.510 0.028 0.000 1.236 274 N CA 0.466 53.540 53.050 0.040 0.000 0.882 274 N CB 0.701 39.215 38.487 0.045 0.000 1.066 274 N HN 0.833 nan 8.380 nan 0.000 0.465 284 S N 0.551 116.251 115.700 0.000 0.000 2.468 284 S HA 0.361 4.831 4.470 0.000 0.000 0.190 284 S C 0.595 175.194 174.600 -0.003 0.000 1.445 284 S CA -0.212 57.988 58.200 -0.000 0.000 1.084 284 S CB 0.432 63.634 63.200 0.002 0.000 1.175 284 S HN 0.199 nan 8.310 nan 0.000 0.484 285 Q N 0.723 120.520 119.800 -0.004 0.000 2.245 285 Q HA 0.129 4.469 4.340 0.000 0.000 0.250 285 Q C 0.912 176.906 176.000 -0.009 0.000 0.830 285 Q CA 0.340 56.139 55.803 -0.006 0.000 0.950 285 Q CB 0.969 29.704 28.738 -0.005 0.000 1.124 285 Q HN 0.722 nan 8.270 nan 0.000 0.502 286 T N -2.704 111.845 114.554 -0.008 0.000 3.275 286 T HA 0.289 4.639 4.350 0.000 0.000 0.298 286 T C 0.605 175.298 174.700 -0.011 0.000 0.988 286 T CA -0.530 61.563 62.100 -0.011 0.000 0.936 286 T CB 0.340 69.203 68.868 -0.007 0.000 1.159 286 T HN -0.097 nan 8.240 nan 0.000 0.519 287 R N 2.761 123.255 120.500 -0.010 0.000 3.130 287 R HA 0.336 4.676 4.340 0.000 0.000 0.348 287 R C -0.118 176.173 176.300 -0.015 0.000 1.241 287 R CA -0.024 56.071 56.100 -0.009 0.000 1.141 287 R CB 0.066 30.365 30.300 -0.002 0.000 1.453 287 R HN 0.677 nan 8.270 nan 0.000 0.590 288 T N -2.305 112.231 114.554 -0.030 0.000 2.916 288 T HA 0.629 4.979 4.350 0.000 0.000 0.305 288 T C -0.021 174.626 174.700 -0.088 0.000 1.119 288 T CA -0.934 61.138 62.100 -0.046 0.000 1.008 288 T CB 1.946 70.793 68.868 -0.035 0.000 1.129 288 T HN 0.251 nan 8.240 nan 0.000 0.480 289 I N -0.235 120.251 120.570 -0.140 0.000 2.390 289 I HA 0.671 4.841 4.170 0.000 0.000 0.283 289 I C -0.228 175.766 176.117 -0.205 0.000 1.016 289 I CA -0.725 60.437 61.300 -0.230 0.000 1.151 289 I CB 1.699 39.419 38.000 -0.466 0.000 1.293 289 I HN 0.599 nan 8.210 nan 0.000 0.458 290 S N 6.481 122.099 115.700 -0.136 0.000 2.488 290 S HA 0.429 4.899 4.470 0.000 0.000 0.310 290 S C -0.338 174.215 174.600 -0.078 0.000 1.093 290 S CA -0.599 57.544 58.200 -0.095 0.000 1.129 290 S CB 0.053 63.218 63.200 -0.058 0.000 0.989 290 S HN 0.507 nan 8.310 nan 0.000 0.479 291 K N 3.369 123.721 120.400 -0.079 0.000 2.203 291 K HA 0.442 4.762 4.320 0.000 0.000 0.251 291 K C -0.222 176.386 176.600 0.014 0.000 0.944 291 K CA -0.796 55.480 56.287 -0.018 0.000 0.829 291 K CB 1.093 33.601 32.500 0.013 0.000 1.125 291 K HN 0.526 nan 8.250 nan 0.000 0.430 292 N N 0.239 118.960 118.700 0.035 0.000 2.317 292 N HA 0.271 5.011 4.740 0.000 0.000 0.245 292 N C -0.286 175.257 175.510 0.056 0.000 1.294 292 N CA 0.073 53.145 53.050 0.036 0.000 0.924 292 N CB 0.537 39.044 38.487 0.034 0.000 1.186 292 N HN 0.605 nan 8.380 nan 0.000 0.495 293 T N -3.890 110.690 114.554 0.045 0.000 2.883 293 T HA 0.661 5.011 4.350 0.000 0.000 0.301 293 T C -1.079 173.645 174.700 0.041 0.000 1.158 293 T CA -0.946 61.183 62.100 0.048 0.000 1.007 293 T CB 1.121 70.012 68.868 0.038 0.000 1.186 293 T HN 0.169 nan 8.240 nan 0.000 0.499 294 S N 1.528 117.251 115.700 0.039 0.000 2.640 294 S HA 0.642 5.112 4.470 0.000 0.000 0.320 294 S C -0.345 174.272 174.600 0.028 0.000 1.097 294 S CA -0.710 57.511 58.200 0.034 0.000 1.092 294 S CB 1.198 64.417 63.200 0.032 0.000 0.988 294 S HN 0.864 nan 8.310 nan 0.000 0.470 295 T N 2.757 117.334 114.554 0.038 0.000 2.895 295 T HA 0.779 5.129 4.350 0.000 0.000 0.283 295 T C -0.229 174.485 174.700 0.024 0.000 1.014 295 T CA -0.815 61.305 62.100 0.032 0.000 1.037 295 T CB 1.388 70.291 68.868 0.059 0.000 1.006 295 T HN 0.614 nan 8.240 nan 0.000 0.468 296 S N 1.188 116.866 115.700 -0.037 0.000 2.537 296 S HA 0.535 5.005 4.470 0.000 0.000 0.270 296 S C -0.896 173.568 174.600 -0.227 0.000 1.142 296 S CA -1.193 56.950 58.200 -0.095 0.000 0.870 296 S CB 1.454 64.620 63.200 -0.056 0.000 1.112 296 S HN 0.672 nan 8.310 nan 0.000 0.466 297 R N 1.702 121.978 120.500 -0.373 0.000 2.458 297 R HA 0.302 4.642 4.340 0.000 0.000 0.303 297 R C 0.448 176.638 176.300 -0.182 0.000 1.013 297 R CA 0.464 56.310 56.100 -0.422 0.000 1.026 297 R CB 0.186 30.243 30.300 -0.405 0.000 0.948 297 R HN 0.866 nan 8.270 nan 0.000 0.417 298 T N 0.380 114.865 114.554 -0.115 0.000 2.934 298 T HA 0.173 4.523 4.350 0.000 0.000 0.283 298 T C -0.116 174.621 174.700 0.061 0.000 1.005 298 T CA -0.621 61.461 62.100 -0.030 0.000 1.041 298 T CB 1.536 70.390 68.868 -0.024 0.000 1.042 298 T HN 0.733 nan 8.240 nan 0.000 0.505 299 H N 1.066 120.100 119.070 -0.061 0.000 2.716 299 H HA 0.306 4.862 4.556 -0.000 0.000 0.230 299 H C 0.279 175.626 175.328 0.031 0.000 1.401 299 H CA -0.077 55.950 56.048 -0.036 0.000 1.168 299 H CB -0.494 29.201 29.762 -0.112 0.000 1.935 299 H HN 1.030 nan 8.280 nan 0.000 0.538 300 T N -0.968 113.566 114.554 -0.033 0.000 2.447 300 T HA -0.086 4.264 4.350 0.000 0.000 0.224 300 T C 0.641 175.332 174.700 -0.015 0.000 1.058 300 T CA 0.569 62.658 62.100 -0.019 0.000 1.224 300 T CB 0.231 69.087 68.868 -0.021 0.000 1.029 300 T HN 0.369 nan 8.240 nan 0.000 0.475 301 S N 2.375 118.102 115.700 0.045 0.000 2.690 301 S HA 0.333 4.803 4.470 0.000 0.000 0.291 301 S C 0.348 174.974 174.600 0.043 0.000 1.138 301 S CA -0.957 57.291 58.200 0.081 0.000 1.013 301 S CB 0.830 64.115 63.200 0.143 0.000 1.053 301 S HN 0.839 nan 8.310 nan 0.000 0.539 302 E N 0.555 120.771 120.200 0.028 0.000 2.468 302 E HA 0.058 4.408 4.350 0.000 0.000 0.263 302 E C 0.664 177.283 176.600 0.031 0.000 1.192 302 E CA 0.008 56.419 56.400 0.018 0.000 1.016 302 E CB 0.347 30.061 29.700 0.022 0.000 0.980 302 E HN 0.509 nan 8.360 nan 0.000 0.467 303 V N -0.904 119.005 119.914 -0.009 0.000 3.815 303 V HA 0.011 4.131 4.120 0.000 0.000 0.269 303 V C 1.047 177.215 176.094 0.123 0.000 0.928 303 V CA 0.123 62.413 62.300 -0.018 0.000 0.912 303 V CB -0.032 31.713 31.823 -0.129 0.000 1.227 303 V HN 0.720 nan 8.190 nan 0.000 0.404 304 H N 0.304 119.357 119.070 -0.027 0.000 2.716 304 H HA 0.467 5.023 4.556 0.000 0.000 0.327 304 H C 1.314 176.633 175.328 -0.015 0.000 1.135 304 H CA 0.341 56.381 56.048 -0.015 0.000 1.611 304 H CB -0.062 29.692 29.762 -0.014 0.000 1.596 304 H HN 0.805 nan 8.280 nan 0.000 0.725 305 G N -0.095 108.795 108.800 0.151 0.000 5.432 305 G HA2 0.019 3.979 3.960 0.000 0.000 0.221 305 G HA3 0.019 3.979 3.960 0.000 0.000 0.221 305 G C -0.508 174.416 174.900 0.041 0.000 0.809 305 G CA -0.266 44.877 45.100 0.070 0.000 0.700 305 G HN 0.621 nan 8.290 nan 0.000 0.367 306 N N -0.595 118.113 118.700 0.013 0.000 2.393 306 N HA 0.242 4.982 4.740 0.000 0.000 0.256 306 N C 0.015 175.500 175.510 -0.042 0.000 1.449 306 N CA 0.028 53.075 53.050 -0.005 0.000 0.887 306 N CB 0.323 38.818 38.487 0.013 0.000 1.374 306 N HN 0.274 nan 8.380 nan 0.000 0.503 307 A N 0.820 123.592 122.820 -0.080 0.000 2.331 307 A HA 0.377 4.697 4.320 0.000 0.000 0.283 307 A C 0.278 177.807 177.584 -0.092 0.000 1.142 307 A CA -0.347 51.626 52.037 -0.106 0.000 0.812 307 A CB 0.363 19.268 19.000 -0.157 0.000 1.074 307 A HN 0.296 nan 8.150 nan 0.000 0.497 308 E N 1.720 121.884 120.200 -0.060 0.000 1.774 308 E HA 0.234 4.584 4.350 0.000 0.000 0.265 308 E C -0.070 176.521 176.600 -0.014 0.000 1.207 308 E CA -0.251 56.133 56.400 -0.027 0.000 1.054 308 E CB -0.239 29.454 29.700 -0.012 0.000 1.074 308 E HN 0.516 nan 8.360 nan 0.000 0.433 309 V N 0.354 120.241 119.914 -0.045 0.000 2.539 309 V HA 0.209 4.329 4.120 0.000 0.000 0.292 309 V C 0.562 176.705 176.094 0.082 0.000 1.045 309 V CA -1.170 61.119 62.300 -0.018 0.000 0.945 309 V CB 0.967 32.603 31.823 -0.312 0.000 0.993 309 V HN 0.516 nan 8.190 nan 0.000 0.464 310 H N 3.474 122.566 119.070 0.037 0.000 2.948 310 H HA 0.254 4.810 4.556 -0.000 0.000 0.351 310 H C 1.161 176.566 175.328 0.130 0.000 1.079 310 H CA -0.034 56.056 56.048 0.070 0.000 1.407 310 H CB 0.777 30.575 29.762 0.059 0.000 1.373 310 H HN 0.956 nan 8.280 nan 0.000 0.605 311 A N 2.858 125.763 122.820 0.142 0.000 2.309 311 A HA -0.121 4.199 4.320 0.000 0.000 0.210 311 A C 1.811 179.454 177.584 0.099 0.000 1.216 311 A CA 1.173 53.285 52.037 0.124 0.000 0.731 311 A CB -0.671 18.393 19.000 0.106 0.000 0.762 311 A HN 0.693 nan 8.150 nan 0.000 0.497 312 S N -1.787 113.911 115.700 -0.003 0.000 2.575 312 S HA 0.107 4.577 4.470 0.000 0.000 0.215 312 S C 1.121 175.647 174.600 -0.123 0.000 0.966 312 S CA -0.172 58.017 58.200 -0.018 0.000 0.911 312 S CB -0.363 62.899 63.200 0.104 0.000 0.780 312 S HN 0.682 nan 8.310 nan 0.000 0.514 313 F N 1.338 121.075 119.950 -0.354 0.000 2.293 313 F HA 0.109 4.636 4.527 -0.000 0.000 0.300 313 F C 0.570 176.109 175.800 -0.434 0.000 1.086 313 F CA 0.918 58.668 58.000 -0.417 0.000 1.375 313 F CB -0.070 38.650 39.000 -0.466 0.000 1.045 313 F HN 0.155 nan 8.300 nan 0.000 0.516 314 F N 0.558 120.464 119.950 -0.073 0.000 2.819 314 F HA 0.197 4.724 4.527 0.000 0.000 0.294 314 F C 0.379 176.116 175.800 -0.105 0.000 1.166 314 F CA -0.640 57.298 58.000 -0.104 0.000 1.374 314 F CB -0.529 38.475 39.000 0.007 0.000 0.956 314 F HN -0.176 nan 8.300 nan 0.000 0.509 315 D N -0.245 120.128 120.400 -0.046 0.000 2.569 315 D HA 0.411 5.051 4.640 0.000 0.000 0.266 315 D C 0.216 176.467 176.300 -0.081 0.000 1.164 315 D CA -0.413 53.570 54.000 -0.028 0.000 1.071 315 D CB 1.794 42.583 40.800 -0.018 0.000 1.183 315 D HN -0.113 nan 8.370 nan 0.000 0.613 316 I N 0.491 121.029 120.570 -0.053 0.000 2.342 316 I HA 0.212 4.382 4.170 0.000 0.000 0.291 316 I C 1.542 177.617 176.117 -0.070 0.000 1.010 316 I CA 0.040 61.303 61.300 -0.063 0.000 1.308 316 I CB 1.008 38.986 38.000 -0.036 0.000 1.400 316 I HN 0.675 nan 8.210 nan 0.000 0.488 317 G N 4.574 113.320 108.800 -0.090 0.000 2.382 317 G HA2 -0.265 3.695 3.960 0.000 0.000 0.259 317 G HA3 -0.265 3.695 3.960 0.000 0.000 0.259 317 G C 0.717 175.567 174.900 -0.083 0.000 1.009 317 G CA 0.315 45.368 45.100 -0.078 0.000 0.625 317 G HN 0.938 nan 8.290 nan 0.000 0.541 318 G N -1.356 107.392 108.800 -0.087 0.000 2.355 318 G HA2 0.574 4.534 3.960 0.000 0.000 0.276 318 G HA3 0.574 4.534 3.960 0.000 0.000 0.276 318 G C 0.984 175.806 174.900 -0.130 0.000 1.198 318 G CA 1.010 46.069 45.100 -0.068 0.000 0.876 318 G HN 1.309 nan 8.290 nan 0.000 0.478 319 S N 0.265 115.925 115.700 -0.068 0.000 2.443 319 S HA -0.253 4.217 4.470 0.000 0.000 0.241 319 S C 1.252 175.704 174.600 -0.247 0.000 1.257 319 S CA 1.245 59.407 58.200 -0.063 0.000 1.628 319 S CB -1.155 62.007 63.200 -0.063 0.000 2.116 319 S HN 0.839 nan 8.310 nan 0.000 0.638 320 V N 3.727 123.394 119.914 -0.412 0.000 2.106 320 V HA 0.021 4.141 4.120 0.000 0.000 0.235 320 V C 1.555 177.491 176.094 -0.262 0.000 1.454 320 V CA 0.922 62.904 62.300 -0.531 0.000 1.458 320 V CB -0.492 31.062 31.823 -0.448 0.000 1.506 320 V HN 0.761 nan 8.190 nan 0.000 0.498 321 S N 2.231 117.839 115.700 -0.152 0.000 2.537 321 S HA 0.001 4.471 4.470 0.000 0.000 0.240 321 S C 1.486 176.022 174.600 -0.106 0.000 0.981 321 S CA 0.357 58.516 58.200 -0.069 0.000 0.948 321 S CB -0.425 62.777 63.200 0.004 0.000 0.759 321 S HN 1.684 nan 8.310 nan 0.000 0.531 322 A N 0.491 123.215 122.820 -0.160 0.000 2.511 322 A HA 0.086 4.406 4.320 0.000 0.000 0.297 322 A C 1.721 179.131 177.584 -0.290 0.000 1.476 322 A CA 0.958 52.878 52.037 -0.195 0.000 0.757 322 A CB -2.127 16.765 19.000 -0.180 0.000 1.072 322 A HN 2.101 nan 8.150 nan 0.000 0.413 323 G N -1.678 106.987 108.800 -0.224 0.000 5.356 323 G HA2 -0.073 3.887 3.960 0.000 0.000 0.309 323 G HA3 -0.073 3.887 3.960 0.000 0.000 0.309 323 G C 0.140 174.890 174.900 -0.251 0.000 1.451 323 G CA 0.814 45.718 45.100 -0.328 0.000 0.978 323 G HN 2.257 nan 8.290 nan 0.000 0.771 324 F N 1.226 121.138 119.950 -0.064 0.000 2.556 324 F HA 0.874 5.401 4.527 -0.000 0.000 0.314 324 F C 0.037 175.809 175.800 -0.046 0.000 1.106 324 F CA -0.839 57.059 58.000 -0.170 0.000 0.911 324 F CB 1.787 40.556 39.000 -0.384 0.000 1.190 324 F HN 0.888 nan 8.300 nan 0.000 0.448 325 S N 1.143 116.940 115.700 0.162 0.000 2.697 325 S HA 0.522 4.992 4.470 0.000 0.000 0.289 325 S C -1.185 173.499 174.600 0.141 0.000 1.149 325 S CA -1.245 57.044 58.200 0.148 0.000 0.850 325 S CB 1.386 64.626 63.200 0.067 0.000 1.151 325 S HN 0.623 nan 8.310 nan 0.000 0.491 326 N N 1.529 120.305 118.700 0.126 0.000 2.411 326 N HA 0.362 5.102 4.740 0.000 0.000 0.265 326 N C -0.343 175.224 175.510 0.096 0.000 1.266 326 N CA 0.767 53.889 53.050 0.121 0.000 0.889 326 N CB 0.810 39.357 38.487 0.100 0.000 1.069 326 N HN 0.726 nan 8.380 nan 0.000 0.476 327 S N 2.150 117.915 115.700 0.108 0.000 2.758 327 S HA 0.069 4.539 4.470 0.000 0.000 0.278 327 S C -2.089 172.574 174.600 0.104 0.000 0.905 327 S CA -0.888 57.367 58.200 0.092 0.000 0.960 327 S CB 0.180 63.420 63.200 0.068 0.000 1.211 327 S HN 0.531 nan 8.310 nan 0.000 0.462 328 N N 1.732 120.495 118.700 0.104 0.000 2.372 328 N HA 0.615 5.355 4.740 0.000 0.000 0.291 328 N C -1.459 174.096 175.510 0.074 0.000 1.024 328 N CA -0.392 52.720 53.050 0.103 0.000 0.873 328 N CB 1.802 40.375 38.487 0.142 0.000 1.206 328 N HN 0.504 nan 8.380 nan 0.000 0.486 329 S N 0.680 116.405 115.700 0.041 0.000 2.668 329 S HA 0.479 4.949 4.470 0.000 0.000 0.277 329 S C -1.115 173.461 174.600 -0.039 0.000 1.170 329 S CA -0.670 57.538 58.200 0.014 0.000 0.994 329 S CB 0.309 63.516 63.200 0.012 0.000 1.051 329 S HN 0.487 nan 8.310 nan 0.000 0.484 330 S N 3.115 118.791 115.700 -0.041 0.000 2.482 330 S HA 0.710 5.180 4.470 0.000 0.000 0.303 330 S C -0.482 174.091 174.600 -0.044 0.000 1.091 330 S CA -0.699 57.443 58.200 -0.096 0.000 1.057 330 S CB 1.598 64.749 63.200 -0.082 0.000 1.031 330 S HN 0.550 nan 8.310 nan 0.000 0.485 331 T N 2.823 117.347 114.554 -0.050 0.000 2.771 331 T HA 0.556 4.906 4.350 0.000 0.000 0.281 331 T C 0.056 174.746 174.700 -0.017 0.000 0.982 331 T CA -0.576 61.508 62.100 -0.027 0.000 0.978 331 T CB 0.877 69.730 68.868 -0.025 0.000 0.930 331 T HN 0.836 nan 8.240 nan 0.000 0.447 332 V N 1.521 121.430 119.914 -0.007 0.000 2.532 332 V HA 0.970 5.090 4.120 0.000 0.000 0.295 332 V C -0.060 176.035 176.094 0.001 0.000 1.041 332 V CA -1.181 61.121 62.300 0.003 0.000 0.926 332 V CB 1.058 32.886 31.823 0.008 0.000 0.992 332 V HN 0.957 nan 8.190 nan 0.000 0.457 333 A N 5.616 128.442 122.820 0.009 0.000 2.343 333 A HA 0.859 5.179 4.320 0.000 0.000 0.316 333 A C -0.448 177.160 177.584 0.040 0.000 1.104 333 A CA -0.806 51.235 52.037 0.007 0.000 0.768 333 A CB 0.837 19.834 19.000 -0.006 0.000 1.213 333 A HN 0.899 nan 8.150 nan 0.000 0.456 334 I N 1.642 122.250 120.570 0.063 0.000 2.396 334 I HA 0.171 4.341 4.170 0.000 0.000 0.292 334 I C 0.061 176.292 176.117 0.191 0.000 0.999 334 I CA -0.747 60.631 61.300 0.131 0.000 1.310 334 I CB 1.203 39.321 38.000 0.197 0.000 1.404 334 I HN 0.598 nan 8.210 nan 0.000 0.496 335 D N 5.836 126.363 120.400 0.212 0.000 2.472 335 D HA -0.099 4.541 4.640 0.000 0.000 0.248 335 D C 1.179 177.723 176.300 0.407 0.000 1.174 335 D CA 0.264 54.435 54.000 0.284 0.000 0.883 335 D CB 0.672 41.584 40.800 0.187 0.000 1.149 335 D HN 0.588 nan 8.370 nan 0.000 0.488 336 H N 1.529 120.725 119.070 0.209 0.000 2.544 336 H HA 0.113 4.669 4.556 -0.000 0.000 0.269 336 H C 0.680 176.188 175.328 0.301 0.000 0.970 336 H CA -0.333 55.881 56.048 0.277 0.000 1.219 336 H CB -0.321 29.563 29.762 0.202 0.000 1.421 336 H HN 0.055 nan 8.280 nan 0.000 0.555 337 S N 0.631 116.239 115.700 -0.153 0.000 2.700 337 S HA 0.251 4.721 4.470 0.000 0.000 0.250 337 S C 0.654 175.283 174.600 0.048 0.000 1.355 337 S CA -0.200 57.913 58.200 -0.145 0.000 0.970 337 S CB 0.272 63.435 63.200 -0.062 0.000 0.975 337 S HN 0.270 nan 8.310 nan 0.000 0.563 338 L N 0.214 121.484 121.223 0.078 0.000 2.346 338 L HA 0.511 4.851 4.340 0.000 0.000 0.274 338 L C 0.850 177.770 176.870 0.084 0.000 1.007 338 L CA -0.345 54.553 54.840 0.095 0.000 0.818 338 L CB 1.827 43.949 42.059 0.105 0.000 1.284 338 L HN 0.614 nan 8.230 nan 0.000 0.424 339 S N 1.373 117.097 115.700 0.040 0.000 2.641 339 S HA 0.359 4.829 4.470 0.000 0.000 0.239 339 S C 0.880 175.480 174.600 -0.000 0.000 1.081 339 S CA -0.115 58.091 58.200 0.010 0.000 0.904 339 S CB 0.344 63.538 63.200 -0.010 0.000 0.803 339 S HN 0.448 nan 8.310 nan 0.000 0.510 340 L N 0.698 121.923 121.223 0.004 0.000 2.928 340 L HA 0.562 4.902 4.340 0.000 0.000 0.162 340 L C 1.959 178.838 176.870 0.015 0.000 1.540 340 L CA -0.110 54.731 54.840 0.001 0.000 1.836 340 L CB -0.451 41.605 42.059 -0.005 0.000 2.626 340 L HN 0.291 nan 8.230 nan 0.000 0.549 341 A N -0.017 122.812 122.820 0.014 0.000 2.961 341 A HA 0.120 4.440 4.320 0.000 0.000 0.170 341 A C 1.283 178.888 177.584 0.036 0.000 1.374 341 A CA 0.875 52.925 52.037 0.022 0.000 0.794 341 A CB -1.388 17.621 19.000 0.015 0.000 1.008 341 A HN 0.751 nan 8.150 nan 0.000 0.519 342 G N 0.269 109.087 108.800 0.031 0.000 3.820 342 G HA2 0.412 4.372 3.960 0.000 0.000 0.293 342 G HA3 0.412 4.372 3.960 0.000 0.000 0.293 342 G C 0.098 175.017 174.900 0.033 0.000 1.152 342 G CA 0.307 45.426 45.100 0.031 0.000 0.921 342 G HN 0.798 nan 8.290 nan 0.000 0.544 343 E N 0.380 120.602 120.200 0.038 0.000 2.641 343 E HA 0.128 4.478 4.350 0.000 0.000 0.272 343 E C -0.248 176.397 176.600 0.075 0.000 0.990 343 E CA 0.305 56.735 56.400 0.050 0.000 0.971 343 E CB 0.579 30.305 29.700 0.043 0.000 0.967 343 E HN 0.219 nan 8.360 nan 0.000 0.464 344 R N 0.940 121.499 120.500 0.099 0.000 2.629 344 R HA 0.262 4.602 4.340 0.000 0.000 0.266 344 R C -1.329 175.072 176.300 0.168 0.000 1.051 344 R CA -0.733 55.446 56.100 0.131 0.000 0.895 344 R CB 2.288 32.642 30.300 0.089 0.000 1.246 344 R HN 0.736 nan 8.270 nan 0.000 0.459 345 T N 1.622 116.310 114.554 0.222 0.000 1.803 345 T HA -0.118 4.232 4.350 0.000 0.000 0.613 345 T C 0.653 175.548 174.700 0.325 0.000 0.923 345 T CA 0.531 62.769 62.100 0.230 0.000 3.257 345 T CB -0.538 68.415 68.868 0.143 0.000 1.901 345 T HN 0.649 nan 8.240 nan 0.000 0.423 346 W N 2.235 123.605 121.300 0.118 0.000 2.304 346 W HA -0.116 4.543 4.660 -0.000 0.000 0.315 346 W C 2.455 179.027 176.519 0.088 0.000 1.233 346 W CA 1.625 59.067 57.345 0.161 0.000 1.261 346 W CB -1.225 28.406 29.460 0.285 0.000 1.150 346 W HN 0.948 nan 8.180 nan 0.000 0.494 347 A N 0.243 123.206 122.820 0.238 0.000 1.848 347 A HA -0.279 4.041 4.320 0.000 0.000 0.217 347 A C 1.970 179.567 177.584 0.022 0.000 1.220 347 A CA 2.280 54.307 52.037 -0.016 0.000 0.645 347 A CB -1.057 17.943 19.000 -0.001 0.000 0.842 347 A HN 0.257 nan 8.150 nan 0.000 0.451 348 E N -0.542 119.697 120.200 0.066 0.000 2.160 348 E HA -0.135 4.215 4.350 0.000 0.000 0.195 348 E C 2.117 178.743 176.600 0.044 0.000 0.991 348 E CA 1.611 58.042 56.400 0.051 0.000 0.810 348 E CB -0.847 28.887 29.700 0.057 0.000 0.742 348 E HN 0.680 nan 8.360 nan 0.000 0.466 349 T N 0.862 115.455 114.554 0.064 0.000 2.849 349 T HA -0.127 4.223 4.350 0.000 0.000 0.270 349 T C 1.873 176.583 174.700 0.016 0.000 1.066 349 T CA 1.275 63.399 62.100 0.040 0.000 1.130 349 T CB -0.072 68.819 68.868 0.038 0.000 0.864 349 T HN 0.158 nan 8.240 nan 0.000 0.481 350 M N -0.387 119.224 119.600 0.019 0.000 2.615 350 M HA 0.314 4.794 4.480 0.000 0.000 0.262 350 M C 1.319 177.621 176.300 0.003 0.000 1.198 350 M CA 0.436 55.742 55.300 0.010 0.000 1.165 350 M CB 0.759 33.372 32.600 0.022 0.000 1.310 350 M HN 0.322 nan 8.290 nan 0.000 0.494 351 G N 2.343 111.143 108.800 -0.000 0.000 2.683 351 G HA2 -0.130 3.830 3.960 0.000 0.000 0.234 351 G HA3 -0.130 3.830 3.960 0.000 0.000 0.234 351 G C -0.716 174.178 174.900 -0.009 0.000 1.135 351 G CA -0.604 44.496 45.100 -0.001 0.000 0.975 351 G HN 0.289 nan 8.290 nan 0.000 0.511 352 L N 0.692 121.908 121.223 -0.011 0.000 2.322 352 L HA 0.652 4.992 4.340 0.000 0.000 0.281 352 L C -0.117 176.776 176.870 0.039 0.000 1.014 352 L CA -1.119 53.726 54.840 0.009 0.000 0.815 352 L CB 1.659 43.678 42.059 -0.065 0.000 1.247 352 L HN 0.232 nan 8.230 nan 0.000 0.421 353 N N 0.195 118.830 118.700 -0.108 0.000 2.357 353 N HA 0.242 4.982 4.740 0.000 0.000 0.284 353 N C 0.485 175.653 175.510 -0.569 0.000 1.236 353 N CA -0.594 52.239 53.050 -0.362 0.000 0.774 353 N CB 1.948 40.316 38.487 -0.198 0.000 1.534 353 N HN 0.415 nan 8.380 nan 0.000 0.478 354 T N 0.636 114.697 114.554 -0.821 0.000 2.837 354 T HA -0.207 4.143 4.350 0.000 0.000 0.266 354 T C 1.290 175.852 174.700 -0.230 0.000 1.077 354 T CA 1.959 63.717 62.100 -0.569 0.000 1.133 354 T CB -0.095 68.556 68.868 -0.362 0.000 0.830 354 T HN 0.677 nan 8.240 nan 0.000 0.512 355 A N 0.383 123.097 122.820 -0.177 0.000 2.379 355 A HA 0.247 4.567 4.320 0.000 0.000 0.236 355 A C 0.422 177.977 177.584 -0.048 0.000 1.272 355 A CA -0.277 51.710 52.037 -0.085 0.000 0.886 355 A CB 0.343 19.301 19.000 -0.071 0.000 0.962 355 A HN 0.286 nan 8.150 nan 0.000 0.504 356 D N -0.095 120.278 120.400 -0.045 0.000 2.449 356 D HA 0.532 5.172 4.640 0.000 0.000 0.250 356 D C -0.396 175.934 176.300 0.051 0.000 1.050 356 D CA 0.244 54.245 54.000 0.001 0.000 1.024 356 D CB 1.808 42.605 40.800 -0.004 0.000 1.218 356 D HN 0.200 nan 8.370 nan 0.000 0.566 357 T N -2.524 112.067 114.554 0.063 0.000 2.928 357 T HA 0.695 5.045 4.350 0.000 0.000 0.296 357 T C -0.704 174.061 174.700 0.108 0.000 1.000 357 T CA -0.923 61.234 62.100 0.095 0.000 0.989 357 T CB 1.508 70.421 68.868 0.075 0.000 1.005 357 T HN 0.366 nan 8.240 nan 0.000 0.442 358 A N 3.877 126.797 122.820 0.167 0.000 2.301 358 A HA 0.783 5.103 4.320 0.000 0.000 0.312 358 A C 0.509 178.191 177.584 0.164 0.000 1.182 358 A CA -1.127 51.031 52.037 0.202 0.000 0.826 358 A CB 0.578 19.820 19.000 0.402 0.000 1.134 358 A HN 1.072 nan 8.150 nan 0.000 0.501 359 R N 1.714 122.286 120.500 0.120 0.000 2.540 359 R HA 0.759 5.099 4.340 0.000 0.000 0.287 359 R C -1.213 175.128 176.300 0.068 0.000 0.980 359 R CA -0.661 55.488 56.100 0.081 0.000 0.966 359 R CB 1.010 31.343 30.300 0.056 0.000 1.106 359 R HN 0.486 nan 8.270 nan 0.000 0.480 360 L N 1.635 122.885 121.223 0.045 0.000 2.330 360 L HA 0.596 4.936 4.340 0.000 0.000 0.271 360 L C -1.213 175.665 176.870 0.014 0.000 1.013 360 L CA -0.533 54.321 54.840 0.023 0.000 0.816 360 L CB 1.934 44.000 42.059 0.012 0.000 1.287 360 L HN 0.920 nan 8.230 nan 0.000 0.435 361 N N 2.256 120.958 118.700 0.003 0.000 2.504 361 N HA 0.815 5.555 4.740 0.000 0.000 0.268 361 N C -2.087 173.419 175.510 -0.008 0.000 1.184 361 N CA 0.149 53.199 53.050 -0.000 0.000 0.875 361 N CB 2.381 40.868 38.487 0.001 0.000 1.630 361 N HN 1.004 nan 8.380 nan 0.000 0.486 362 A N 1.642 124.456 122.820 -0.009 0.000 2.586 362 A HA 0.541 4.861 4.320 0.000 0.000 0.290 362 A C -1.813 175.761 177.584 -0.016 0.000 1.086 362 A CA -0.761 51.269 52.037 -0.013 0.000 0.665 362 A CB 1.086 20.078 19.000 -0.015 0.000 1.279 362 A HN 0.596 nan 8.150 nan 0.000 0.423 363 N N 0.309 119.000 118.700 -0.016 0.000 2.392 363 N HA 0.677 5.417 4.740 0.000 0.000 0.283 363 N C -0.962 174.533 175.510 -0.026 0.000 1.003 363 N CA -0.087 52.953 53.050 -0.017 0.000 0.892 363 N CB 1.611 40.091 38.487 -0.010 0.000 1.193 363 N HN 0.732 nan 8.380 nan 0.000 0.487 364 I N -1.360 119.183 120.570 -0.044 0.000 3.174 364 I HA 0.693 4.863 4.170 0.000 0.000 0.313 364 I C -0.709 175.363 176.117 -0.076 0.000 1.155 364 I CA -1.197 60.056 61.300 -0.077 0.000 0.977 364 I CB 1.708 39.616 38.000 -0.152 0.000 1.248 364 I HN 0.412 nan 8.210 nan 0.000 0.453 365 R N 1.167 121.613 120.500 -0.091 0.000 2.535 365 R HA 0.511 4.851 4.340 0.000 0.000 0.274 365 R C -1.950 174.309 176.300 -0.069 0.000 1.090 365 R CA -0.786 55.317 56.100 0.005 0.000 0.930 365 R CB 0.630 31.021 30.300 0.151 0.000 1.223 365 R HN 0.573 nan 8.270 nan 0.000 0.441 366 Y N 1.015 121.357 120.300 0.070 0.000 2.397 366 Y HA 0.314 4.865 4.550 0.001 0.000 0.335 366 Y C 0.571 176.406 175.900 -0.109 0.000 1.213 366 Y CA 0.017 58.087 58.100 -0.050 0.000 1.391 366 Y CB 1.306 39.714 38.460 -0.088 0.000 1.293 366 Y HN 0.387 nan 8.280 nan 0.000 0.557 367 V N 3.828 123.622 119.914 -0.199 0.000 2.668 367 V HA 0.376 4.496 4.120 0.000 0.000 0.304 367 V C -1.363 174.440 176.094 -0.486 0.000 1.071 367 V CA -0.835 61.176 62.300 -0.481 0.000 0.894 367 V CB 1.714 33.017 31.823 -0.867 0.000 1.008 367 V HN 0.837 nan 8.190 nan 0.000 0.425 368 N N 3.675 122.147 118.700 -0.380 0.000 2.462 368 N HA 0.274 5.014 4.740 0.000 0.000 0.242 368 N C 0.880 176.217 175.510 -0.288 0.000 1.010 368 N CA 0.603 53.458 53.050 -0.326 0.000 0.939 368 N CB 1.760 40.079 38.487 -0.279 0.000 1.127 368 N HN 0.802 nan 8.380 nan 0.000 0.509 369 T N 0.832 115.240 114.554 -0.243 0.000 3.067 369 T HA 0.187 4.537 4.350 0.000 0.000 0.257 369 T C 1.152 175.746 174.700 -0.175 0.000 1.105 369 T CA 0.516 62.519 62.100 -0.162 0.000 1.104 369 T CB -0.448 68.384 68.868 -0.060 0.000 0.925 369 T HN 0.416 nan 8.240 nan 0.000 0.498 370 G N 1.053 109.700 108.800 -0.255 0.000 2.268 370 G HA2 0.212 4.172 3.960 0.000 0.000 0.330 370 G HA3 0.212 4.172 3.960 0.000 0.000 0.330 370 G C 0.994 175.754 174.900 -0.233 0.000 1.413 370 G CA 1.187 46.080 45.100 -0.345 0.000 1.094 370 G HN 0.583 nan 8.290 nan 0.000 0.581 371 T N -4.127 110.296 114.554 -0.219 0.000 3.087 371 T HA 0.625 4.975 4.350 0.000 0.000 0.283 371 T C 0.232 174.927 174.700 -0.009 0.000 0.956 371 T CA 0.844 62.898 62.100 -0.075 0.000 0.894 371 T CB 0.266 69.134 68.868 0.000 0.000 1.160 371 T HN 1.294 nan 8.240 nan 0.000 0.532 372 A N 2.548 125.354 122.820 -0.024 0.000 2.449 372 A HA 0.857 5.177 4.320 0.000 0.000 0.302 372 A C -3.137 174.468 177.584 0.034 0.000 1.048 372 A CA -2.042 50.071 52.037 0.126 0.000 0.708 372 A CB 1.719 20.963 19.000 0.406 0.000 1.274 372 A HN 0.179 nan 8.150 nan 0.000 0.410 373 P HA 0.462 nan 4.420 nan 0.000 0.278 373 P C -0.801 176.636 177.300 0.228 0.000 1.238 373 P CA -0.050 63.119 63.100 0.115 0.000 0.794 373 P CB 0.988 32.779 31.700 0.152 0.000 0.955 374 I N 2.580 123.177 120.570 0.045 0.000 2.392 374 I HA 0.190 4.360 4.170 0.000 0.000 0.295 374 I C 0.806 177.021 176.117 0.164 0.000 0.985 374 I CA -0.592 60.783 61.300 0.125 0.000 1.221 374 I CB 1.198 39.128 38.000 -0.116 0.000 1.366 374 I HN 0.346 nan 8.210 nan 0.000 0.467 375 Y N 4.031 124.417 120.300 0.144 0.000 2.458 375 Y HA 0.035 4.584 4.550 -0.001 0.000 0.254 375 Y C 1.290 177.238 175.900 0.079 0.000 1.120 375 Y CA -0.009 58.156 58.100 0.108 0.000 1.282 375 Y CB 0.201 38.734 38.460 0.123 0.000 1.109 375 Y HN 0.712 nan 8.280 nan 0.000 0.526 376 N N -2.420 116.392 118.700 0.187 0.000 2.842 376 N HA -0.007 4.733 4.740 0.000 0.000 0.345 376 N C -0.286 175.252 175.510 0.046 0.000 0.919 376 N CA -0.022 53.094 53.050 0.110 0.000 1.631 376 N CB 0.320 38.880 38.487 0.123 0.000 0.873 376 N HN -0.210 nan 8.380 nan 0.000 1.548 377 V N 2.192 122.143 119.914 0.061 0.000 2.790 377 V HA 0.017 4.137 4.120 0.000 0.000 0.304 377 V C 0.128 176.196 176.094 -0.043 0.000 1.142 377 V CA 0.304 62.617 62.300 0.023 0.000 1.282 377 V CB -0.337 31.526 31.823 0.068 0.000 0.877 377 V HN 0.300 nan 8.190 nan 0.000 0.504 378 L N 6.989 128.134 121.223 -0.130 0.000 2.333 378 L HA 0.618 4.958 4.340 0.000 0.000 0.269 378 L C -2.324 174.430 176.870 -0.193 0.000 1.010 378 L CA -1.945 52.719 54.840 -0.294 0.000 0.818 378 L CB 1.893 43.595 42.059 -0.596 0.000 1.306 378 L HN 0.416 nan 8.230 nan 0.000 0.430 379 P HA 0.060 nan 4.420 nan 0.000 0.264 379 P C -0.742 176.580 177.300 0.037 0.000 1.183 379 P CA 0.072 63.173 63.100 0.002 0.000 0.763 379 P CB 0.209 31.939 31.700 0.050 0.000 0.807 380 T N 1.755 116.351 114.554 0.069 0.000 4.098 380 T HA 0.104 4.454 4.350 0.000 0.000 0.291 380 T C 0.543 175.298 174.700 0.092 0.000 1.440 380 T CA -0.066 62.076 62.100 0.071 0.000 1.164 380 T CB -0.933 67.966 68.868 0.052 0.000 1.313 380 T HN 0.331 nan 8.240 nan 0.000 0.951 381 T N 2.634 117.268 114.554 0.134 0.000 2.870 381 T HA 0.314 4.664 4.350 0.000 0.000 0.300 381 T C 0.434 175.179 174.700 0.074 0.000 0.989 381 T CA -0.641 61.530 62.100 0.117 0.000 1.139 381 T CB 0.188 69.146 68.868 0.149 0.000 0.920 381 T HN 0.491 nan 8.240 nan 0.000 0.537 382 S N 5.289 121.022 115.700 0.055 0.000 2.501 382 S HA 0.557 5.027 4.470 0.000 0.000 0.301 382 S C -0.406 174.210 174.600 0.026 0.000 1.096 382 S CA -1.080 57.142 58.200 0.037 0.000 1.063 382 S CB 1.247 64.467 63.200 0.033 0.000 1.042 382 S HN 0.802 nan 8.310 nan 0.000 0.494 383 L N 3.894 125.127 121.223 0.017 0.000 2.255 383 L HA 0.542 4.882 4.340 0.000 0.000 0.289 383 L C -1.079 175.795 176.870 0.007 0.000 1.046 383 L CA -0.595 54.250 54.840 0.008 0.000 0.816 383 L CB 0.660 42.721 42.059 0.002 0.000 1.197 383 L HN 0.634 nan 8.230 nan 0.000 0.427 384 V N 5.199 125.116 119.914 0.005 0.000 2.834 384 V HA 0.459 4.579 4.120 0.000 0.000 0.313 384 V C -0.397 175.694 176.094 -0.006 0.000 1.060 384 V CA -0.779 61.522 62.300 0.001 0.000 0.989 384 V CB 2.038 33.862 31.823 0.002 0.000 1.041 384 V HN 0.579 nan 8.190 nan 0.000 0.459 385 L N 2.890 124.108 121.223 -0.009 0.000 2.406 385 L HA 0.877 5.217 4.340 0.000 0.000 0.272 385 L C 0.321 177.179 176.870 -0.019 0.000 0.980 385 L CA 1.247 56.077 54.840 -0.017 0.000 0.831 385 L CB 0.769 42.817 42.059 -0.019 0.000 1.253 385 L HN 0.999 nan 8.230 nan 0.000 0.406 386 G N 4.699 113.484 108.800 -0.026 0.000 2.779 386 G HA2 -0.309 3.651 3.960 0.000 0.000 0.284 386 G HA3 -0.309 3.651 3.960 0.000 0.000 0.284 386 G C 0.680 175.566 174.900 -0.022 0.000 1.326 386 G CA 0.454 45.537 45.100 -0.027 0.000 0.983 386 G HN 0.652 nan 8.290 nan 0.000 0.555 387 K N 0.873 121.262 120.400 -0.019 0.000 2.436 387 K HA 0.210 4.530 4.320 0.000 0.000 0.198 387 K C 1.297 177.890 176.600 -0.011 0.000 1.174 387 K CA 0.981 57.258 56.287 -0.017 0.000 0.951 387 K CB 0.548 33.036 32.500 -0.020 0.000 1.040 387 K HN 0.608 nan 8.250 nan 0.000 0.536 388 N N -1.059 117.636 118.700 -0.009 0.000 1.899 388 N HA -0.049 4.691 4.740 0.000 0.000 0.223 388 N C -0.639 174.871 175.510 -0.001 0.000 1.411 388 N CA -0.279 52.768 53.050 -0.005 0.000 0.737 388 N CB 0.100 38.583 38.487 -0.008 0.000 1.100 388 N HN -0.151 nan 8.380 nan 0.000 0.527 389 Q N 1.934 121.733 119.800 -0.002 0.000 2.489 389 Q HA 0.101 4.441 4.340 0.000 0.000 0.231 389 Q C -0.350 175.653 176.000 0.005 0.000 1.273 389 Q CA 0.154 55.959 55.803 0.003 0.000 0.898 389 Q CB -0.117 28.623 28.738 0.003 0.000 1.545 389 Q HN 0.393 nan 8.270 nan 0.000 0.538 390 T N -0.255 114.303 114.554 0.008 0.000 2.771 390 T HA 0.122 4.472 4.350 0.000 0.000 0.277 390 T C 1.159 175.867 174.700 0.013 0.000 0.919 390 T CA -0.247 61.860 62.100 0.010 0.000 1.163 390 T CB 0.199 69.074 68.868 0.012 0.000 0.876 390 T HN 0.476 nan 8.240 nan 0.000 0.545 391 L N 1.856 123.086 121.223 0.011 0.000 2.156 391 L HA 0.318 4.658 4.340 0.000 0.000 0.208 391 L C 1.430 178.309 176.870 0.016 0.000 1.095 391 L CA 0.761 55.609 54.840 0.013 0.000 0.770 391 L CB -0.544 41.520 42.059 0.008 0.000 0.914 391 L HN 0.957 nan 8.230 nan 0.000 0.439 392 A N -0.778 122.051 122.820 0.015 0.000 2.571 392 A HA 0.473 4.793 4.320 0.000 0.000 0.296 392 A C -0.583 177.012 177.584 0.018 0.000 1.005 392 A CA -0.380 51.667 52.037 0.017 0.000 0.682 392 A CB 0.549 19.559 19.000 0.016 0.000 1.292 392 A HN 0.017 nan 8.150 nan 0.000 0.420 393 T N 0.240 114.807 114.554 0.022 0.000 2.809 393 T HA 0.647 4.997 4.350 0.000 0.000 0.296 393 T C -0.224 174.496 174.700 0.033 0.000 1.015 393 T CA -0.348 61.769 62.100 0.028 0.000 0.954 393 T CB -0.071 68.815 68.868 0.029 0.000 0.950 393 T HN 0.976 nan 8.240 nan 0.000 0.450 394 I N 2.096 122.690 120.570 0.040 0.000 2.337 394 I HA 0.428 4.598 4.170 0.000 0.000 0.291 394 I C 0.597 176.759 176.117 0.075 0.000 1.046 394 I CA -0.597 60.733 61.300 0.050 0.000 1.324 394 I CB 0.839 38.864 38.000 0.042 0.000 1.409 394 I HN 0.622 nan 8.210 nan 0.000 0.494 395 K N 5.552 125.986 120.400 0.056 0.000 3.202 395 K HA 0.440 4.760 4.320 0.000 0.000 0.206 395 K C 0.106 176.721 176.600 0.025 0.000 1.142 395 K CA -0.533 55.781 56.287 0.044 0.000 0.979 395 K CB 0.633 33.151 32.500 0.031 0.000 0.863 395 K HN 0.854 nan 8.250 nan 0.000 0.479 396 A N 2.673 125.516 122.820 0.038 0.000 2.589 396 A HA -0.133 4.187 4.320 0.000 0.000 0.259 396 A C -0.151 177.416 177.584 -0.027 0.000 1.000 396 A CA 0.714 52.756 52.037 0.007 0.000 0.847 396 A CB -0.297 18.708 19.000 0.009 0.000 0.885 396 A HN 0.580 nan 8.150 nan 0.000 0.508 397 K N 1.818 122.211 120.400 -0.011 0.000 2.620 397 K HA -0.074 4.246 4.320 0.000 0.000 0.278 397 K C 0.267 176.854 176.600 -0.022 0.000 0.967 397 K CA 0.787 57.068 56.287 -0.010 0.000 1.017 397 K CB 0.201 32.702 32.500 0.002 0.000 0.853 397 K HN 0.785 nan 8.250 nan 0.000 0.504 398 E N 1.447 121.641 120.200 -0.010 0.000 2.349 398 E HA 0.095 4.445 4.350 0.000 0.000 0.262 398 E C 0.342 176.946 176.600 0.008 0.000 1.088 398 E CA -0.151 56.246 56.400 -0.005 0.000 0.899 398 E CB 0.502 30.206 29.700 0.007 0.000 1.044 398 E HN 0.534 nan 8.360 nan 0.000 0.420 399 N N 0.778 119.489 118.700 0.017 0.000 2.889 399 N HA -0.353 4.387 4.740 0.000 0.000 0.234 399 N C 1.222 176.751 175.510 0.032 0.000 0.915 399 N CA 1.716 54.785 53.050 0.031 0.000 1.025 399 N CB -0.767 37.738 38.487 0.030 0.000 1.073 399 N HN 0.728 nan 8.380 nan 0.000 0.613 400 Q N 0.394 120.208 119.800 0.023 0.000 2.234 400 Q HA -0.097 4.243 4.340 0.000 0.000 0.206 400 Q C 0.957 176.987 176.000 0.050 0.000 0.980 400 Q CA 1.266 57.087 55.803 0.030 0.000 0.869 400 Q CB -0.206 28.545 28.738 0.021 0.000 0.912 400 Q HN 0.606 nan 8.270 nan 0.000 0.436 401 L N -2.316 118.941 121.223 0.057 0.000 2.322 401 L HA 0.589 4.929 4.340 0.000 0.000 0.279 401 L C 0.078 176.999 176.870 0.086 0.000 1.036 401 L CA -0.300 54.603 54.840 0.106 0.000 0.807 401 L CB 2.399 44.560 42.059 0.170 0.000 1.226 401 L HN -0.073 nan 8.230 nan 0.000 0.433 402 S N -0.230 115.516 115.700 0.076 0.000 2.687 402 S HA 0.227 4.697 4.470 0.000 0.000 0.247 402 S C 0.240 174.849 174.600 0.016 0.000 1.050 402 S CA -0.212 58.022 58.200 0.056 0.000 1.063 402 S CB 0.116 63.346 63.200 0.050 0.000 1.039 402 S HN 0.805 nan 8.310 nan 0.000 0.580 403 Q N 1.186 120.990 119.800 0.007 0.000 2.373 403 Q HA 0.395 4.735 4.340 0.000 0.000 0.255 403 Q C -0.610 175.323 176.000 -0.112 0.000 0.980 403 Q CA 0.319 56.074 55.803 -0.081 0.000 0.882 403 Q CB 0.320 28.958 28.738 -0.166 0.000 1.249 403 Q HN 0.196 nan 8.270 nan 0.000 0.438 404 I N 1.633 122.079 120.570 -0.206 0.000 2.440 404 I HA 0.121 4.291 4.170 0.000 0.000 0.294 404 I C -0.480 175.513 176.117 -0.206 0.000 0.995 404 I CA -0.512 60.609 61.300 -0.299 0.000 1.306 404 I CB 0.940 38.650 38.000 -0.485 0.000 1.407 404 I HN 0.454 nan 8.210 nan 0.000 0.501 405 L N 6.955 128.079 121.223 -0.166 0.000 2.475 405 L HA 0.627 4.967 4.340 0.000 0.000 0.253 405 L C 0.402 177.184 176.870 -0.146 0.000 1.137 405 L CA -0.321 54.449 54.840 -0.118 0.000 1.058 405 L CB -0.744 41.266 42.059 -0.081 0.000 1.382 405 L HN 0.700 nan 8.230 nan 0.000 0.416 406 A N 4.895 127.633 122.820 -0.137 0.000 2.386 406 A HA 0.553 4.873 4.320 0.000 0.000 0.246 406 A C -2.298 175.219 177.584 -0.111 0.000 1.089 406 A CA -0.970 51.003 52.037 -0.106 0.000 0.790 406 A CB -0.538 18.411 19.000 -0.085 0.000 1.042 406 A HN 0.579 nan 8.150 nan 0.000 0.497 407 P HA 0.016 nan 4.420 nan 0.000 0.266 407 P C -0.535 176.707 177.300 -0.098 0.000 1.195 407 P CA 0.335 63.370 63.100 -0.109 0.000 0.768 407 P CB 0.140 31.794 31.700 -0.077 0.000 0.838 408 N N 1.296 119.922 118.700 -0.124 0.000 2.586 408 N HA -0.238 4.502 4.740 0.000 0.000 0.282 408 N C -0.567 174.894 175.510 -0.081 0.000 1.171 408 N CA 1.108 54.095 53.050 -0.104 0.000 0.733 408 N CB -1.341 37.122 38.487 -0.039 0.000 0.910 408 N HN 0.568 nan 8.380 nan 0.000 0.548 409 N N 0.399 119.011 118.700 -0.148 0.000 3.134 409 N HA 0.225 4.965 4.740 0.000 0.000 0.235 409 N C -1.630 173.805 175.510 -0.124 0.000 1.092 409 N CA -0.457 52.567 53.050 -0.044 0.000 1.038 409 N CB 0.548 39.005 38.487 -0.050 0.000 1.684 409 N HN 0.103 nan 8.380 nan 0.000 0.551 410 Y N 2.287 122.547 120.300 -0.067 0.000 2.307 410 Y HA 0.195 4.745 4.550 -0.000 0.000 0.324 410 Y C 1.397 177.279 175.900 -0.030 0.000 1.238 410 Y CA -0.232 57.842 58.100 -0.043 0.000 1.280 410 Y CB 0.363 38.801 38.460 -0.036 0.000 1.248 410 Y HN 0.629 nan 8.280 nan 0.000 0.508 411 Y N 4.130 124.487 120.300 0.094 0.000 1.978 411 Y HA -0.115 4.435 4.550 -0.000 0.000 0.247 411 Y C -1.353 174.589 175.900 0.068 0.000 1.102 411 Y CA 0.799 58.946 58.100 0.077 0.000 1.069 411 Y CB -1.394 37.176 38.460 0.183 0.000 0.954 411 Y HN 0.356 nan 8.280 nan 0.000 0.488 412 P HA 0.067 nan 4.420 nan 0.000 0.277 412 P C -0.769 176.467 177.300 -0.107 0.000 1.354 412 P CA 0.225 63.183 63.100 -0.237 0.000 0.891 412 P CB 0.560 32.306 31.700 0.078 0.000 1.058 413 S N 4.411 120.018 115.700 -0.156 0.000 3.332 413 S HA -0.139 4.331 4.470 0.000 0.000 0.398 413 S C 1.643 176.207 174.600 -0.061 0.000 1.174 413 S CA 0.086 58.240 58.200 -0.077 0.000 0.953 413 S CB 0.033 63.179 63.200 -0.090 0.000 0.664 413 S HN 0.424 nan 8.310 nan 0.000 0.491 414 K N 2.562 122.919 120.400 -0.071 0.000 2.318 414 K HA -0.223 4.097 4.320 0.000 0.000 0.204 414 K C 1.005 177.544 176.600 -0.101 0.000 1.044 414 K CA 1.792 57.991 56.287 -0.147 0.000 0.932 414 K CB -0.634 31.726 32.500 -0.233 0.000 0.734 414 K HN 0.910 nan 8.250 nan 0.000 0.473 415 N N -0.022 118.634 118.700 -0.073 0.000 2.455 415 N HA 0.151 4.891 4.740 0.000 0.000 0.258 415 N C -0.111 175.370 175.510 -0.049 0.000 1.158 415 N CA -0.128 52.887 53.050 -0.058 0.000 0.893 415 N CB 0.099 38.556 38.487 -0.049 0.000 1.173 415 N HN -0.027 nan 8.380 nan 0.000 0.503 416 L N -1.562 119.632 121.223 -0.048 0.000 2.389 416 L HA 0.718 5.058 4.340 0.000 0.000 0.249 416 L C -0.628 176.230 176.870 -0.019 0.000 1.083 416 L CA -1.876 52.944 54.840 -0.035 0.000 0.876 416 L CB 1.563 43.595 42.059 -0.045 0.000 1.489 416 L HN 0.071 nan 8.230 nan 0.000 0.412 417 A N 1.476 124.294 122.820 -0.004 0.000 2.438 417 A HA 0.506 4.826 4.320 0.000 0.000 0.280 417 A C -2.337 175.266 177.584 0.032 0.000 1.160 417 A CA -0.889 51.153 52.037 0.010 0.000 0.821 417 A CB -0.924 18.085 19.000 0.014 0.000 1.101 417 A HN 0.318 nan 8.150 nan 0.000 0.515 418 P HA 0.081 nan 4.420 nan 0.000 0.269 418 P C -0.247 177.084 177.300 0.053 0.000 1.211 418 P CA 0.104 63.228 63.100 0.042 0.000 0.781 418 P CB 0.396 32.103 31.700 0.012 0.000 0.877 419 I N 0.868 121.476 120.570 0.063 0.000 2.474 419 I HA 0.333 4.503 4.170 0.000 0.000 0.287 419 I C 0.634 176.756 176.117 0.009 0.000 1.048 419 I CA -0.434 60.894 61.300 0.048 0.000 1.383 419 I CB 0.898 38.926 38.000 0.046 0.000 1.412 419 I HN 0.317 nan 8.210 nan 0.000 0.531 420 A N 7.453 130.280 122.820 0.012 0.000 2.312 420 A HA 0.731 5.051 4.320 0.000 0.000 0.328 420 A C -0.494 177.089 177.584 -0.001 0.000 1.158 420 A CA -0.616 51.422 52.037 0.002 0.000 0.821 420 A CB 0.747 19.751 19.000 0.006 0.000 1.170 420 A HN 0.675 nan 8.150 nan 0.000 0.490 421 L N 1.837 123.056 121.223 -0.007 0.000 2.326 421 L HA 0.241 4.581 4.340 0.000 0.000 0.278 421 L C 0.258 177.131 176.870 0.004 0.000 1.092 421 L CA -0.739 54.098 54.840 -0.004 0.000 0.810 421 L CB 0.429 42.482 42.059 -0.010 0.000 1.153 421 L HN 0.795 nan 8.230 nan 0.000 0.439 422 N N 2.416 121.121 118.700 0.009 0.000 2.702 422 N HA -0.236 4.504 4.740 0.000 0.000 0.261 422 N C 0.281 175.798 175.510 0.011 0.000 0.965 422 N CA 1.023 54.080 53.050 0.012 0.000 0.795 422 N CB -0.246 38.249 38.487 0.014 0.000 0.909 422 N HN 0.810 nan 8.380 nan 0.000 0.546 423 A N -0.223 122.603 122.820 0.011 0.000 2.585 423 A HA 0.254 4.574 4.320 0.000 0.000 0.266 423 A C 0.532 178.123 177.584 0.012 0.000 1.178 423 A CA 0.767 52.810 52.037 0.010 0.000 0.966 423 A CB 0.552 19.556 19.000 0.008 0.000 1.170 423 A HN 0.563 nan 8.150 nan 0.000 0.558 424 Q N -2.116 117.692 119.800 0.013 0.000 2.953 424 Q HA 0.296 4.636 4.340 0.000 0.000 0.293 424 Q C -1.546 174.465 176.000 0.017 0.000 0.884 424 Q CA -0.137 55.675 55.803 0.015 0.000 0.891 424 Q CB -0.683 28.064 28.738 0.015 0.000 1.683 424 Q HN 0.228 nan 8.270 nan 0.000 0.578 429 S N 0.423 116.131 115.700 0.014 0.000 2.593 429 S HA 0.245 4.715 4.470 0.000 0.000 0.235 429 S C 0.673 175.282 174.600 0.015 0.000 1.059 429 S CA 0.463 58.671 58.200 0.014 0.000 0.953 429 S CB 0.008 63.216 63.200 0.013 0.000 0.897 429 S HN 1.436 nan 8.310 nan 0.000 0.507 430 T N 1.938 116.502 114.554 0.016 0.000 2.929 430 T HA 0.649 4.999 4.350 0.000 0.000 0.331 430 T C -2.508 172.204 174.700 0.019 0.000 1.120 430 T CA -1.528 60.583 62.100 0.017 0.000 0.973 430 T CB 0.754 69.633 68.868 0.017 0.000 1.036 430 T HN -0.016 nan 8.240 nan 0.000 0.502 431 P HA 0.301 nan 4.420 nan 0.000 0.293 431 P C -0.240 177.075 177.300 0.025 0.000 1.285 431 P CA -0.631 62.482 63.100 0.022 0.000 0.775 431 P CB 0.447 32.161 31.700 0.024 0.000 1.351 432 I N -0.531 120.056 120.570 0.028 0.000 2.321 432 I HA 0.215 4.385 4.170 0.000 0.000 0.291 432 I C -0.056 176.087 176.117 0.043 0.000 0.998 432 I CA -0.261 61.058 61.300 0.032 0.000 1.227 432 I CB 1.258 39.275 38.000 0.028 0.000 1.368 432 I HN 0.091 nan 8.210 nan 0.000 0.466 433 T N 7.647 122.228 114.554 0.045 0.000 2.824 433 T HA 0.540 4.890 4.350 0.000 0.000 0.280 433 T C -0.322 174.420 174.700 0.069 0.000 0.995 433 T CA -0.489 61.646 62.100 0.058 0.000 1.009 433 T CB 1.311 70.209 68.868 0.050 0.000 0.955 433 T HN 0.522 nan 8.240 nan 0.000 0.452 434 M N 4.685 124.344 119.600 0.099 0.000 2.134 434 M HA 0.266 4.746 4.480 0.000 0.000 0.249 434 M C -0.693 175.708 176.300 0.169 0.000 0.955 434 M CA -0.831 54.542 55.300 0.121 0.000 1.037 434 M CB 0.775 33.450 32.600 0.125 0.000 2.110 434 M HN 0.758 nan 8.290 nan 0.000 0.449 435 N N 2.299 121.085 118.700 0.144 0.000 2.260 435 N HA -0.017 4.723 4.740 0.000 0.000 0.230 435 N C 0.519 176.172 175.510 0.238 0.000 1.323 435 N CA 0.006 53.157 53.050 0.169 0.000 0.897 435 N CB 0.317 38.881 38.487 0.129 0.000 1.146 435 N HN 0.509 nan 8.380 nan 0.000 0.460 436 Y N 0.219 120.567 120.300 0.080 0.000 1.979 436 Y HA -0.313 4.237 4.550 -0.000 0.000 0.262 436 Y C 1.777 177.749 175.900 0.120 0.000 1.142 436 Y CA 2.342 60.486 58.100 0.072 0.000 1.096 436 Y CB -0.994 37.476 38.460 0.017 0.000 0.958 436 Y HN 0.695 nan 8.280 nan 0.000 0.484 437 N N -0.499 118.322 118.700 0.201 0.000 2.089 437 N HA -0.348 4.392 4.740 0.000 0.000 0.198 437 N C 1.762 177.309 175.510 0.061 0.000 1.017 437 N CA 1.829 54.937 53.050 0.096 0.000 0.880 437 N CB -0.377 38.169 38.487 0.099 0.000 1.042 437 N HN 0.583 nan 8.380 nan 0.000 0.446 438 Q N 0.035 119.889 119.800 0.090 0.000 2.030 438 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 438 Q C 1.965 178.012 176.000 0.079 0.000 0.986 438 Q CA 1.362 57.207 55.803 0.070 0.000 0.843 438 Q CB -0.329 28.456 28.738 0.078 0.000 0.904 438 Q HN 0.371 nan 8.270 nan 0.000 0.420 439 F N 1.684 121.614 119.950 -0.034 0.000 2.065 439 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 439 F C 1.889 177.629 175.800 -0.100 0.000 1.112 439 F CA 1.405 59.380 58.000 -0.041 0.000 1.212 439 F CB -0.410 38.563 39.000 -0.044 0.000 0.975 439 F HN -0.017 nan 8.300 nan 0.000 0.476 440 L N 0.035 121.377 121.223 0.197 0.000 2.021 440 L HA -0.294 4.046 4.340 0.000 0.000 0.215 440 L C 2.478 179.333 176.870 -0.025 0.000 1.074 440 L CA 2.046 56.912 54.840 0.043 0.000 0.760 440 L CB -0.945 41.050 42.059 -0.107 0.000 0.889 440 L HN 0.229 nan 8.230 nan 0.000 0.433 441 E N -0.168 120.010 120.200 -0.036 0.000 2.070 441 E HA -0.292 4.058 4.350 0.000 0.000 0.197 441 E C 2.108 178.640 176.600 -0.114 0.000 1.004 441 E CA 1.463 57.822 56.400 -0.067 0.000 0.805 441 E CB -0.272 29.401 29.700 -0.045 0.000 0.744 441 E HN 0.270 nan 8.360 nan 0.000 0.451 442 L N 1.722 122.858 121.223 -0.145 0.000 2.012 442 L HA -0.224 4.116 4.340 0.000 0.000 0.210 442 L C 2.227 178.928 176.870 -0.281 0.000 1.073 442 L CA 2.018 56.733 54.840 -0.208 0.000 0.748 442 L CB -0.488 41.389 42.059 -0.303 0.000 0.891 442 L HN 0.088 nan 8.230 nan 0.000 0.431 443 E N -0.791 119.218 120.200 -0.318 0.000 2.265 443 E HA -0.278 4.072 4.350 0.000 0.000 0.196 443 E C 2.160 178.522 176.600 -0.397 0.000 0.996 443 E CA 1.008 57.115 56.400 -0.489 0.000 0.832 443 E CB -0.018 29.540 29.700 -0.237 0.000 0.756 443 E HN 0.562 nan 8.360 nan 0.000 0.491 444 K N -0.313 119.941 120.400 -0.244 0.000 2.076 444 K HA -0.066 4.254 4.320 0.000 0.000 0.204 444 K C 1.849 178.332 176.600 -0.193 0.000 1.051 444 K CA 1.688 57.856 56.287 -0.199 0.000 0.949 444 K CB 0.156 32.577 32.500 -0.133 0.000 0.726 444 K HN 0.172 nan 8.250 nan 0.000 0.443 445 T N -2.571 111.878 114.554 -0.174 0.000 2.971 445 T HA 0.203 4.553 4.350 0.000 0.000 0.252 445 T C 0.024 174.636 174.700 -0.147 0.000 1.022 445 T CA -0.374 61.640 62.100 -0.144 0.000 0.980 445 T CB 0.093 68.899 68.868 -0.103 0.000 1.044 445 T HN 0.129 nan 8.240 nan 0.000 0.501 446 K N 2.217 122.510 120.400 -0.178 0.000 3.278 446 K HA -0.210 4.110 4.320 0.000 0.000 0.270 446 K C -0.309 176.258 176.600 -0.054 0.000 0.955 446 K CA 0.756 56.964 56.287 -0.132 0.000 0.723 446 K CB -1.587 30.829 32.500 -0.140 0.000 1.382 446 K HN 0.915 nan 8.250 nan 0.000 0.461 447 Q N -0.684 119.083 119.800 -0.055 0.000 2.479 447 Q HA 0.686 5.026 4.340 0.000 0.000 0.276 447 Q C -1.389 174.592 176.000 -0.033 0.000 0.989 447 Q CA -1.240 54.543 55.803 -0.033 0.000 0.864 447 Q CB 1.502 30.216 28.738 -0.040 0.000 1.444 447 Q HN 0.129 nan 8.270 nan 0.000 0.388 448 L N 0.472 121.683 121.223 -0.020 0.000 2.250 448 L HA 0.767 5.107 4.340 0.000 0.000 0.252 448 L C -0.604 176.258 176.870 -0.014 0.000 1.054 448 L CA -1.162 53.667 54.840 -0.019 0.000 0.856 448 L CB 2.397 44.447 42.059 -0.014 0.000 1.443 448 L HN 0.746 nan 8.230 nan 0.000 0.427 449 R N 0.404 120.897 120.500 -0.011 0.000 2.750 449 R HA 0.701 5.041 4.340 0.000 0.000 0.281 449 R C -1.812 174.488 176.300 0.001 0.000 0.972 449 R CA -0.636 55.460 56.100 -0.007 0.000 0.912 449 R CB 1.789 32.085 30.300 -0.007 0.000 1.187 449 R HN 0.569 nan 8.270 nan 0.000 0.464 450 L N 3.720 124.947 121.223 0.006 0.000 2.384 450 L HA 0.338 4.678 4.340 0.000 0.000 0.261 450 L C -1.222 175.669 176.870 0.034 0.000 1.024 450 L CA -0.727 54.124 54.840 0.018 0.000 0.899 450 L CB 1.634 43.705 42.059 0.020 0.000 1.243 450 L HN 0.573 nan 8.230 nan 0.000 0.449 451 D N 1.652 122.072 120.400 0.035 0.000 2.336 451 D HA 0.268 4.908 4.640 0.000 0.000 0.249 451 D C -0.040 176.300 176.300 0.066 0.000 1.213 451 D CA 0.421 54.448 54.000 0.046 0.000 0.870 451 D CB 1.270 42.092 40.800 0.035 0.000 1.076 451 D HN 0.253 nan 8.370 nan 0.000 0.483 452 T N 1.802 116.409 114.554 0.089 0.000 2.855 452 T HA 0.375 4.725 4.350 0.000 0.000 0.281 452 T C 0.045 174.818 174.700 0.122 0.000 1.007 452 T CA -1.041 61.130 62.100 0.118 0.000 1.009 452 T CB 1.305 70.264 68.868 0.152 0.000 0.983 452 T HN 0.332 nan 8.240 nan 0.000 0.455 453 D N 1.362 121.836 120.400 0.123 0.000 2.478 453 D HA 0.134 4.774 4.640 0.000 0.000 0.274 453 D C 0.392 176.794 176.300 0.169 0.000 1.234 453 D CA -0.617 53.449 54.000 0.110 0.000 1.069 453 D CB 0.624 41.472 40.800 0.080 0.000 1.113 453 D HN 0.474 nan 8.370 nan 0.000 0.571 454 Q N -1.014 118.826 119.800 0.068 0.000 2.155 454 Q HA 0.198 4.538 4.340 0.000 0.000 0.220 454 Q C -0.101 175.716 176.000 -0.305 0.000 0.819 454 Q CA -0.259 55.455 55.803 -0.148 0.000 1.032 454 Q CB 1.276 29.829 28.738 -0.308 0.000 1.151 454 Q HN 0.299 nan 8.270 nan 0.000 0.487 455 V N 2.207 122.142 119.914 0.035 0.000 2.180 455 V HA 0.057 4.177 4.120 0.000 0.000 0.238 455 V C -0.499 175.751 176.094 0.259 0.000 1.337 455 V CA 0.209 62.553 62.300 0.074 0.000 1.338 455 V CB -1.078 30.787 31.823 0.071 0.000 1.431 455 V HN 0.198 nan 8.190 nan 0.000 0.498 456 Y N 3.544 123.874 120.300 0.050 0.000 2.282 456 Y HA 0.550 5.099 4.550 -0.001 0.000 0.335 456 Y C 1.493 177.486 175.900 0.155 0.000 1.335 456 Y CA -0.893 57.228 58.100 0.035 0.000 1.529 456 Y CB 0.597 39.001 38.460 -0.094 0.000 1.429 456 Y HN 0.530 nan 8.280 nan 0.000 0.563 457 G N 0.186 109.212 108.800 0.376 0.000 2.516 457 G HA2 0.092 4.052 3.960 0.000 0.000 0.276 457 G HA3 0.092 4.052 3.960 0.000 0.000 0.276 457 G C -0.631 174.491 174.900 0.371 0.000 1.390 457 G CA -0.806 44.480 45.100 0.311 0.000 1.050 457 G HN 0.726 nan 8.290 nan 0.000 0.519 458 N N -1.592 117.236 118.700 0.214 0.000 2.294 458 N HA 0.366 5.106 4.740 0.000 0.000 0.248 458 N C -0.200 175.349 175.510 0.065 0.000 1.300 458 N CA -0.227 52.872 53.050 0.080 0.000 0.925 458 N CB 0.736 39.232 38.487 0.016 0.000 1.188 458 N HN 0.260 nan 8.380 nan 0.000 0.512 459 I N -0.098 120.378 120.570 -0.157 0.000 2.693 459 I HA 0.421 4.591 4.170 0.000 0.000 0.303 459 I C -0.413 175.551 176.117 -0.256 0.000 1.025 459 I CA -1.112 60.050 61.300 -0.229 0.000 1.086 459 I CB 1.858 39.487 38.000 -0.618 0.000 1.268 459 I HN 0.435 nan 8.210 nan 0.000 0.440 460 A N 3.175 125.834 122.820 -0.268 0.000 2.279 460 A HA 0.530 4.850 4.320 0.000 0.000 0.306 460 A C -0.134 177.383 177.584 -0.111 0.000 1.300 460 A CA -0.198 51.632 52.037 -0.345 0.000 0.925 460 A CB 0.401 19.002 19.000 -0.666 0.000 1.152 460 A HN 0.684 nan 8.150 nan 0.000 0.544 461 T N 1.637 116.116 114.554 -0.125 0.000 2.895 461 T HA 0.496 4.846 4.350 0.000 0.000 0.283 461 T C -0.497 174.200 174.700 -0.006 0.000 1.014 461 T CA -0.276 61.792 62.100 -0.053 0.000 1.037 461 T CB 0.361 69.154 68.868 -0.124 0.000 1.006 461 T HN 0.483 nan 8.240 nan 0.000 0.468 462 Y N 3.562 123.789 120.300 -0.123 0.000 2.299 462 Y HA 0.439 4.990 4.550 0.000 0.000 0.335 462 Y C 0.337 176.030 175.900 -0.345 0.000 1.287 462 Y CA -0.450 57.518 58.100 -0.220 0.000 1.424 462 Y CB 0.708 39.005 38.460 -0.272 0.000 1.326 462 Y HN 0.694 nan 8.280 nan 0.000 0.567 463 N N 3.620 121.702 118.700 -1.030 0.000 2.690 463 N HA 0.171 4.911 4.740 0.000 0.000 0.255 463 N C -0.380 174.647 175.510 -0.806 0.000 1.195 463 N CA -0.418 52.180 53.050 -0.752 0.000 0.790 463 N CB -0.213 38.036 38.487 -0.396 0.000 1.216 463 N HN 0.520 nan 8.380 nan 0.000 0.528 464 F N 0.539 120.269 119.950 -0.367 0.000 2.158 464 F HA -0.335 4.193 4.527 0.000 0.000 0.299 464 F C 2.082 177.808 175.800 -0.124 0.000 1.060 464 F CA 1.254 59.177 58.000 -0.129 0.000 1.284 464 F CB -0.291 38.746 39.000 0.063 0.000 1.035 464 F HN 0.482 nan 8.300 nan 0.000 0.496 465 E N 0.673 120.892 120.200 0.032 0.000 2.002 465 E HA -0.237 4.113 4.350 0.000 0.000 0.205 465 E C 1.895 178.474 176.600 -0.035 0.000 1.020 465 E CA 1.951 58.355 56.400 0.008 0.000 0.856 465 E CB -0.945 28.745 29.700 -0.016 0.000 0.788 465 E HN 0.607 nan 8.360 nan 0.000 0.477 466 N N -1.082 117.560 118.700 -0.096 0.000 2.325 466 N HA 0.086 4.826 4.740 0.000 0.000 0.182 466 N C 0.992 176.434 175.510 -0.113 0.000 1.088 466 N CA 0.982 53.984 53.050 -0.080 0.000 0.879 466 N CB 0.589 39.033 38.487 -0.073 0.000 0.983 466 N HN 0.279 nan 8.380 nan 0.000 0.471 467 G N -0.097 108.545 108.800 -0.263 0.000 2.149 467 G HA2 -0.311 3.649 3.960 0.000 0.000 0.235 467 G HA3 -0.311 3.649 3.960 0.000 0.000 0.235 467 G C -0.293 174.478 174.900 -0.215 0.000 1.018 467 G CA 0.098 45.005 45.100 -0.323 0.000 0.728 467 G HN 0.605 nan 8.290 nan 0.000 0.508 468 R N -0.379 119.964 120.500 -0.262 0.000 2.668 468 R HA 0.639 4.979 4.340 0.000 0.000 0.279 468 R C -0.219 176.005 176.300 -0.127 0.000 0.976 468 R CA -0.632 55.397 56.100 -0.118 0.000 0.978 468 R CB 1.475 31.724 30.300 -0.085 0.000 1.133 468 R HN 0.083 nan 8.270 nan 0.000 0.484 469 V N 4.555 124.463 119.914 -0.011 0.000 2.383 469 V HA 0.443 4.563 4.120 0.000 0.000 0.275 469 V C 0.329 176.397 176.094 -0.044 0.000 1.036 469 V CA -0.411 61.892 62.300 0.006 0.000 0.889 469 V CB 1.167 33.038 31.823 0.079 0.000 0.985 469 V HN 0.738 nan 8.190 nan 0.000 0.459 470 R N 3.096 123.541 120.500 -0.091 0.000 2.930 470 R HA 0.811 5.151 4.340 0.000 0.000 0.257 470 R C -1.632 174.569 176.300 -0.164 0.000 1.107 470 R CA -0.675 55.362 56.100 -0.105 0.000 0.999 470 R CB 2.330 32.575 30.300 -0.091 0.000 1.209 470 R HN 0.464 nan 8.270 nan 0.000 0.486 471 V N 1.913 121.734 119.914 -0.154 0.000 2.347 471 V HA 0.162 4.282 4.120 0.000 0.000 0.280 471 V C -0.644 175.375 176.094 -0.125 0.000 1.021 471 V CA -0.601 61.590 62.300 -0.182 0.000 0.847 471 V CB 1.184 32.920 31.823 -0.145 0.000 0.990 471 V HN 0.718 nan 8.190 nan 0.000 0.444 472 D N 3.505 123.820 120.400 -0.143 0.000 2.352 472 D HA 0.140 4.780 4.640 0.000 0.000 0.245 472 D C 1.591 177.831 176.300 -0.101 0.000 1.224 472 D CA 0.154 54.080 54.000 -0.123 0.000 0.879 472 D CB 1.227 41.937 40.800 -0.151 0.000 1.057 472 D HN 0.755 nan 8.370 nan 0.000 0.491 473 T N 0.234 114.745 114.554 -0.071 0.000 3.118 473 T HA -0.060 4.290 4.350 0.000 0.000 0.269 473 T C 1.590 176.255 174.700 -0.057 0.000 1.166 473 T CA 0.657 62.727 62.100 -0.049 0.000 1.073 473 T CB -0.007 68.840 68.868 -0.034 0.000 0.884 473 T HN 0.366 nan 8.240 nan 0.000 0.550 474 G N 0.525 109.277 108.800 -0.080 0.000 2.559 474 G HA2 0.209 4.169 3.960 0.000 0.000 0.209 474 G HA3 0.209 4.169 3.960 0.000 0.000 0.209 474 G C 0.576 175.412 174.900 -0.108 0.000 1.151 474 G CA -0.360 44.689 45.100 -0.086 0.000 0.824 474 G HN 0.509 nan 8.290 nan 0.000 0.543 475 S N 1.773 117.384 115.700 -0.147 0.000 2.409 475 S HA 0.324 4.794 4.470 0.000 0.000 0.308 475 S C -0.468 174.003 174.600 -0.216 0.000 1.080 475 S CA -0.671 57.410 58.200 -0.198 0.000 1.081 475 S CB 0.515 63.557 63.200 -0.265 0.000 1.009 475 S HN 0.493 nan 8.310 nan 0.000 0.502 476 N N 2.337 120.945 118.700 -0.154 0.000 2.362 476 N HA 0.140 4.880 4.740 0.000 0.000 0.298 476 N C 0.601 176.073 175.510 -0.064 0.000 1.048 476 N CA -0.660 52.338 53.050 -0.085 0.000 0.858 476 N CB 0.707 39.199 38.487 0.008 0.000 1.218 476 N HN 0.508 nan 8.380 nan 0.000 0.488 477 W N 2.339 123.646 121.300 0.011 0.000 2.277 477 W HA -0.253 4.407 4.660 -0.001 0.000 0.327 477 W C 2.383 178.868 176.519 -0.056 0.000 1.284 477 W CA 1.554 58.899 57.345 -0.000 0.000 1.277 477 W CB -0.721 28.766 29.460 0.045 0.000 1.141 477 W HN 0.544 nan 8.180 nan 0.000 0.482 478 S N -0.199 115.598 115.700 0.162 0.000 2.428 478 S HA -0.277 4.193 4.470 0.000 0.000 0.240 478 S C 1.379 175.996 174.600 0.028 0.000 1.036 478 S CA 1.938 60.167 58.200 0.047 0.000 1.009 478 S CB -0.396 62.822 63.200 0.028 0.000 0.803 478 S HN 0.483 nan 8.310 nan 0.000 0.486 479 E N -0.102 120.107 120.200 0.015 0.000 2.102 479 E HA 0.038 4.388 4.350 0.000 0.000 0.190 479 E C 1.854 178.443 176.600 -0.019 0.000 0.971 479 E CA 0.648 57.038 56.400 -0.017 0.000 0.821 479 E CB 0.027 29.698 29.700 -0.049 0.000 0.777 479 E HN 0.264 nan 8.360 nan 0.000 0.460 480 V N 1.432 121.330 119.914 -0.026 0.000 3.217 480 V HA -0.110 4.010 4.120 0.000 0.000 0.264 480 V C 1.990 178.128 176.094 0.074 0.000 1.135 480 V CA 0.801 63.083 62.300 -0.030 0.000 1.142 480 V CB -0.219 31.502 31.823 -0.169 0.000 0.754 480 V HN 0.183 nan 8.190 nan 0.000 0.484 481 L N -0.077 121.229 121.223 0.138 0.000 2.023 481 L HA -0.041 4.299 4.340 0.000 0.000 0.205 481 L C 0.086 176.984 176.870 0.047 0.000 1.073 481 L CA 1.894 56.822 54.840 0.146 0.000 0.745 481 L CB -1.428 40.708 42.059 0.128 0.000 0.900 481 L HN 0.298 nan 8.230 nan 0.000 0.435 482 P HA -0.250 nan 4.420 nan 0.000 0.216 482 P C 1.351 178.649 177.300 -0.003 0.000 1.167 482 P CA 1.401 64.505 63.100 0.006 0.000 0.914 482 P CB -0.080 31.621 31.700 0.002 0.000 0.793 483 Q N -0.944 118.855 119.800 -0.002 0.000 2.062 483 Q HA -0.203 4.137 4.340 0.000 0.000 0.209 483 Q C 2.209 178.199 176.000 -0.016 0.000 0.996 483 Q CA 1.595 57.394 55.803 -0.007 0.000 0.859 483 Q CB -1.486 27.249 28.738 -0.005 0.000 0.920 483 Q HN 0.291 nan 8.270 nan 0.000 0.415 484 I N 1.448 122.002 120.570 -0.027 0.000 2.091 484 I HA -0.311 3.859 4.170 0.000 0.000 0.239 484 I C 2.474 178.535 176.117 -0.095 0.000 1.061 484 I CA 1.591 62.843 61.300 -0.080 0.000 1.317 484 I CB -0.744 37.153 38.000 -0.173 0.000 1.031 484 I HN 0.282 nan 8.210 nan 0.000 0.401 485 Q N -0.107 119.642 119.800 -0.084 0.000 2.308 485 Q HA -0.209 4.131 4.340 0.000 0.000 0.209 485 Q C 1.306 177.294 176.000 -0.021 0.000 0.985 485 Q CA 1.125 56.898 55.803 -0.050 0.000 0.881 485 Q CB -0.211 28.518 28.738 -0.014 0.000 0.917 485 Q HN 0.508 nan 8.270 nan 0.000 0.443 486 E N 0.008 120.197 120.200 -0.018 0.000 2.474 486 E HA 0.011 4.361 4.350 0.000 0.000 0.195 486 E C 0.630 177.225 176.600 -0.009 0.000 1.039 486 E CA 0.553 56.948 56.400 -0.008 0.000 0.881 486 E CB 0.913 30.609 29.700 -0.006 0.000 0.970 486 E HN 0.385 nan 8.360 nan 0.000 0.486 487 T N -1.906 112.639 114.554 -0.015 0.000 3.794 487 T HA 0.206 4.556 4.350 0.000 0.000 0.300 487 T C 0.023 174.713 174.700 -0.016 0.000 0.961 487 T CA -0.545 61.550 62.100 -0.010 0.000 1.025 487 T CB -0.247 68.620 68.868 -0.003 0.000 1.175 487 T HN -0.024 nan 8.240 nan 0.000 0.474 488 T N -1.032 113.509 114.554 -0.022 0.000 2.894 488 T HA 0.807 5.157 4.350 0.000 0.000 0.309 488 T C -0.637 174.056 174.700 -0.012 0.000 1.208 488 T CA -0.779 61.304 62.100 -0.029 0.000 1.016 488 T CB 1.642 70.471 68.868 -0.064 0.000 1.192 488 T HN 0.535 nan 8.240 nan 0.000 0.491 489 A N 2.353 125.166 122.820 -0.011 0.000 2.289 489 A HA 0.715 5.035 4.320 0.000 0.000 0.298 489 A C 0.368 177.961 177.584 0.014 0.000 1.208 489 A CA -0.781 51.261 52.037 0.008 0.000 0.845 489 A CB 0.422 19.420 19.000 -0.003 0.000 1.125 489 A HN 0.798 nan 8.150 nan 0.000 0.517 490 R N 3.528 124.059 120.500 0.051 0.000 2.338 490 R HA 0.603 4.943 4.340 0.000 0.000 0.317 490 R C -1.618 174.724 176.300 0.070 0.000 0.968 490 R CA -0.298 55.839 56.100 0.062 0.000 0.849 490 R CB 0.457 30.811 30.300 0.090 0.000 1.128 490 R HN 0.702 nan 8.270 nan 0.000 0.448 491 I N 5.905 126.518 120.570 0.071 0.000 2.466 491 I HA 0.327 4.497 4.170 0.000 0.000 0.289 491 I C -0.110 176.085 176.117 0.129 0.000 1.026 491 I CA -0.997 60.355 61.300 0.088 0.000 1.078 491 I CB 2.013 40.107 38.000 0.157 0.000 1.249 491 I HN 0.343 nan 8.210 nan 0.000 0.429 492 I N 6.046 126.560 120.570 -0.094 0.000 2.353 492 I HA 0.418 4.588 4.170 0.000 0.000 0.293 492 I C -0.578 175.439 176.117 -0.168 0.000 0.992 492 I CA -0.330 60.860 61.300 -0.183 0.000 1.268 492 I CB 1.141 38.811 38.000 -0.550 0.000 1.387 492 I HN 0.406 nan 8.210 nan 0.000 0.478 493 F N 6.741 126.457 119.950 -0.390 0.000 2.613 493 F HA 0.477 5.003 4.527 -0.000 0.000 0.310 493 F C -0.817 174.743 175.800 -0.399 0.000 1.085 493 F CA -0.994 56.640 58.000 -0.611 0.000 0.945 493 F CB 1.832 40.005 39.000 -1.378 0.000 1.298 493 F HN 0.540 nan 8.300 nan 0.000 0.455 494 N N 2.214 120.160 118.700 -1.256 0.000 2.733 494 N HA 0.291 5.031 4.740 0.000 0.000 0.271 494 N C -0.217 174.731 175.510 -0.936 0.000 1.720 494 N CA -0.115 52.429 53.050 -0.844 0.000 0.803 494 N CB 0.591 38.796 38.487 -0.469 0.000 1.208 494 N HN 0.750 nan 8.380 nan 0.000 0.498 495 G N 1.222 109.257 108.800 -1.275 0.000 2.763 495 G HA2 -0.037 3.923 3.960 0.000 0.000 0.205 495 G HA3 -0.037 3.923 3.960 0.000 0.000 0.205 495 G C 1.150 176.108 174.900 0.096 0.000 1.137 495 G CA -0.051 44.799 45.100 -0.417 0.000 0.839 495 G HN 0.277 nan 8.290 nan 0.000 0.596 496 K N -0.106 120.386 120.400 0.152 0.000 2.107 496 K HA -0.080 4.240 4.320 0.000 0.000 0.211 496 K C 0.012 176.667 176.600 0.092 0.000 1.049 496 K CA 1.553 57.975 56.287 0.225 0.000 0.927 496 K CB -0.030 32.581 32.500 0.186 0.000 0.714 496 K HN 0.255 nan 8.250 nan 0.000 0.452 497 D N -2.176 118.220 120.400 -0.006 0.000 2.710 497 D HA 0.070 4.710 4.640 0.000 0.000 0.276 497 D C -0.544 175.685 176.300 -0.119 0.000 1.267 497 D CA -0.557 53.422 54.000 -0.036 0.000 0.772 497 D CB 0.992 41.787 40.800 -0.009 0.000 1.299 497 D HN -0.239 nan 8.370 nan 0.000 0.421 498 L N 1.640 122.777 121.223 -0.143 0.000 2.933 498 L HA 0.094 4.434 4.340 0.000 0.000 0.258 498 L C -0.281 176.495 176.870 -0.157 0.000 1.253 498 L CA 0.792 55.509 54.840 -0.205 0.000 1.096 498 L CB -2.248 39.641 42.059 -0.282 0.000 1.432 498 L HN 0.104 nan 8.230 nan 0.000 0.418 499 N N 0.016 118.632 118.700 -0.140 0.000 2.362 499 N HA 0.409 5.149 4.740 0.000 0.000 0.298 499 N C -0.381 175.035 175.510 -0.158 0.000 1.048 499 N CA -0.545 52.436 53.050 -0.115 0.000 0.858 499 N CB 1.775 40.231 38.487 -0.052 0.000 1.218 499 N HN 0.050 nan 8.380 nan 0.000 0.488 500 L N 1.585 122.707 121.223 -0.168 0.000 2.410 500 L HA 0.282 4.622 4.340 0.000 0.000 0.273 500 L C -0.461 176.331 176.870 -0.129 0.000 1.144 500 L CA -0.419 54.299 54.840 -0.203 0.000 0.863 500 L CB 0.028 41.947 42.059 -0.234 0.000 1.140 500 L HN 0.181 nan 8.230 nan 0.000 0.463 501 V N 3.029 122.892 119.914 -0.084 0.000 2.495 501 V HA 0.346 4.466 4.120 0.000 0.000 0.298 501 V C -0.058 176.093 176.094 0.094 0.000 1.031 501 V CA -0.732 61.593 62.300 0.043 0.000 0.871 501 V CB 1.773 33.705 31.823 0.182 0.000 0.988 501 V HN 0.742 nan 8.190 nan 0.000 0.432 502 E N 4.269 124.495 120.200 0.043 0.000 2.204 502 E HA 0.705 5.055 4.350 0.000 0.000 0.276 502 E C -1.019 175.617 176.600 0.061 0.000 0.974 502 E CA -0.840 55.592 56.400 0.053 0.000 0.815 502 E CB 1.146 30.866 29.700 0.033 0.000 1.119 502 E HN 0.513 nan 8.360 nan 0.000 0.393 503 R N 2.690 123.227 120.500 0.062 0.000 2.594 503 R HA 0.377 4.717 4.340 0.000 0.000 0.265 503 R C -1.200 175.101 176.300 0.002 0.000 1.070 503 R CA -0.700 55.383 56.100 -0.028 0.000 0.909 503 R CB 1.727 31.764 30.300 -0.438 0.000 1.243 503 R HN 0.634 nan 8.270 nan 0.000 0.455 504 R N 1.650 122.169 120.500 0.031 0.000 2.562 504 R HA 0.617 4.957 4.340 0.000 0.000 0.298 504 R C -0.284 175.975 176.300 -0.069 0.000 0.961 504 R CA -0.853 55.226 56.100 -0.036 0.000 0.881 504 R CB 1.593 31.828 30.300 -0.109 0.000 1.159 504 R HN 0.310 nan 8.270 nan 0.000 0.450 505 I N 1.225 121.753 120.570 -0.069 0.000 2.648 505 I HA 0.321 4.491 4.170 0.000 0.000 0.304 505 I C 0.274 176.367 176.117 -0.040 0.000 1.009 505 I CA -0.579 60.678 61.300 -0.073 0.000 1.114 505 I CB 1.940 39.885 38.000 -0.092 0.000 1.293 505 I HN 0.660 nan 8.210 nan 0.000 0.449 506 A N 4.265 127.073 122.820 -0.021 0.000 2.897 506 A HA 0.596 4.916 4.320 0.000 0.000 0.287 506 A C 0.463 178.047 177.584 -0.001 0.000 1.748 506 A CA -0.134 51.905 52.037 0.003 0.000 1.397 506 A CB -1.231 17.790 19.000 0.036 0.000 1.049 506 A HN 0.763 nan 8.150 nan 0.000 0.592 507 A N 2.073 124.888 122.820 -0.009 0.000 2.302 507 A HA 0.619 4.939 4.320 0.000 0.000 0.285 507 A C 0.746 178.328 177.584 -0.002 0.000 1.105 507 A CA 0.086 52.117 52.037 -0.009 0.000 0.816 507 A CB 0.324 19.316 19.000 -0.012 0.000 1.067 507 A HN 1.774 nan 8.150 nan 0.000 0.489 508 V N 0.251 120.163 119.914 -0.003 0.000 3.556 508 V HA 0.667 4.787 4.120 0.000 0.000 0.292 508 V C 0.022 176.115 176.094 -0.003 0.000 1.030 508 V CA -0.703 61.597 62.300 0.000 0.000 1.009 508 V CB 1.260 33.083 31.823 -0.000 0.000 1.242 508 V HN 0.949 nan 8.190 nan 0.000 0.431 509 N N 0.505 119.204 118.700 -0.002 0.000 2.537 509 N HA 0.367 5.107 4.740 0.000 0.000 0.281 509 N C -2.126 173.382 175.510 -0.003 0.000 1.097 509 N CA -1.136 51.912 53.050 -0.004 0.000 0.964 509 N CB 2.359 40.844 38.487 -0.002 0.000 1.588 509 N HN 0.494 nan 8.380 nan 0.000 0.511 510 P HA -0.128 nan 4.420 nan 0.000 0.214 510 P C 1.061 178.360 177.300 -0.003 0.000 1.163 510 P CA 1.349 64.446 63.100 -0.004 0.000 0.883 510 P CB 0.292 31.988 31.700 -0.007 0.000 0.788 511 S N -0.236 115.461 115.700 -0.004 0.000 2.387 511 S HA -0.139 4.331 4.470 0.000 0.000 0.230 511 S C 1.065 175.664 174.600 -0.002 0.000 1.035 511 S CA 1.220 59.418 58.200 -0.003 0.000 1.014 511 S CB -1.022 62.175 63.200 -0.005 0.000 0.836 511 S HN 0.284 nan 8.310 nan 0.000 0.466 512 D N 1.387 121.787 120.400 -0.001 0.000 2.411 512 D HA 0.247 4.887 4.640 0.000 0.000 0.225 512 D C -1.900 174.402 176.300 0.004 0.000 1.156 512 D CA -2.535 51.466 54.000 0.001 0.000 0.874 512 D CB 1.242 42.043 40.800 0.002 0.000 1.034 512 D HN -0.059 nan 8.370 nan 0.000 0.502 513 P HA -0.229 nan 4.420 nan 0.000 0.216 513 P C 1.640 178.945 177.300 0.009 0.000 1.167 513 P CA 0.700 63.804 63.100 0.005 0.000 0.914 513 P CB 0.193 31.895 31.700 0.004 0.000 0.793 514 L N 0.128 121.356 121.223 0.010 0.000 1.990 514 L HA -0.193 4.147 4.340 0.000 0.000 0.213 514 L C 1.946 178.827 176.870 0.017 0.000 1.072 514 L CA 2.096 56.946 54.840 0.015 0.000 0.755 514 L CB -1.625 40.444 42.059 0.016 0.000 0.889 514 L HN -0.163 nan 8.230 nan 0.000 0.432 515 E N -0.751 119.458 120.200 0.014 0.000 2.463 515 E HA -0.098 4.252 4.350 0.000 0.000 0.201 515 E C 1.518 178.125 176.600 0.013 0.000 1.045 515 E CA 1.070 57.479 56.400 0.014 0.000 0.872 515 E CB -0.349 29.356 29.700 0.009 0.000 0.797 515 E HN 0.571 nan 8.360 nan 0.000 0.538 516 T N -1.153 113.408 114.554 0.011 0.000 3.188 516 T HA 0.064 4.414 4.350 0.000 0.000 0.250 516 T C 1.078 175.787 174.700 0.014 0.000 1.077 516 T CA 0.460 62.566 62.100 0.010 0.000 0.967 516 T CB 0.225 69.097 68.868 0.007 0.000 1.006 516 T HN 0.044 nan 8.240 nan 0.000 0.552 517 T N 1.148 115.713 114.554 0.018 0.000 3.014 517 T HA 0.139 4.489 4.350 0.000 0.000 0.250 517 T C 0.746 175.463 174.700 0.028 0.000 1.060 517 T CA -0.008 62.106 62.100 0.023 0.000 1.040 517 T CB 0.319 69.202 68.868 0.025 0.000 0.971 517 T HN 0.370 nan 8.240 nan 0.000 0.497 518 K N 2.506 122.923 120.400 0.027 0.000 2.382 518 K HA 0.237 4.557 4.320 0.000 0.000 0.275 518 K C -2.680 173.936 176.600 0.028 0.000 1.009 518 K CA -1.465 54.842 56.287 0.032 0.000 0.970 518 K CB 0.011 32.528 32.500 0.028 0.000 0.934 518 K HN 0.037 nan 8.250 nan 0.000 0.479 519 P HA -0.061 nan 4.420 nan 0.000 0.270 519 P C -0.797 176.511 177.300 0.014 0.000 1.223 519 P CA 0.059 63.174 63.100 0.026 0.000 0.785 519 P CB 0.449 32.169 31.700 0.032 0.000 0.923 520 D N 1.405 121.809 120.400 0.007 0.000 2.389 520 D HA 0.161 4.801 4.640 0.000 0.000 0.247 520 D C -0.071 176.224 176.300 -0.008 0.000 1.128 520 D CA 0.576 54.575 54.000 -0.002 0.000 0.884 520 D CB 0.448 41.246 40.800 -0.003 0.000 1.194 520 D HN 0.166 nan 8.370 nan 0.000 0.441 521 M N 1.832 121.423 119.600 -0.015 0.000 2.227 521 M HA 0.182 4.662 4.480 0.000 0.000 0.335 521 M C -0.567 175.715 176.300 -0.030 0.000 1.053 521 M CA -0.498 54.787 55.300 -0.025 0.000 0.973 521 M CB 1.616 34.199 32.600 -0.028 0.000 1.623 521 M HN 0.242 nan 8.290 nan 0.000 0.434 522 T N 2.214 116.747 114.554 -0.035 0.000 2.824 522 T HA 0.356 4.706 4.350 0.000 0.000 0.280 522 T C 0.721 175.395 174.700 -0.042 0.000 0.995 522 T CA -0.917 61.162 62.100 -0.034 0.000 1.009 522 T CB 1.040 69.891 68.868 -0.028 0.000 0.955 522 T HN 0.707 nan 8.240 nan 0.000 0.452 523 L N 1.813 123.015 121.223 -0.035 0.000 2.263 523 L HA 0.015 4.355 4.340 0.000 0.000 0.216 523 L C 2.245 179.079 176.870 -0.060 0.000 1.111 523 L CA 1.770 56.593 54.840 -0.028 0.000 0.773 523 L CB -0.858 41.215 42.059 0.023 0.000 0.906 523 L HN 0.910 nan 8.230 nan 0.000 0.439 524 K N -0.386 119.984 120.400 -0.050 0.000 1.974 524 K HA -0.237 4.083 4.320 0.000 0.000 0.211 524 K C 2.063 178.614 176.600 -0.081 0.000 1.039 524 K CA 1.364 57.616 56.287 -0.059 0.000 0.947 524 K CB -0.271 32.218 32.500 -0.018 0.000 0.735 524 K HN 0.266 nan 8.250 nan 0.000 0.441 525 E N 0.542 120.707 120.200 -0.059 0.000 2.108 525 E HA -0.283 4.067 4.350 0.000 0.000 0.203 525 E C 1.595 178.132 176.600 -0.105 0.000 1.022 525 E CA 1.975 58.334 56.400 -0.069 0.000 0.823 525 E CB -0.376 29.287 29.700 -0.062 0.000 0.744 525 E HN 0.452 nan 8.360 nan 0.000 0.456 526 A N 0.280 123.033 122.820 -0.111 0.000 1.859 526 A HA -0.243 4.077 4.320 0.000 0.000 0.218 526 A C 2.172 179.663 177.584 -0.155 0.000 1.209 526 A CA 2.025 53.981 52.037 -0.134 0.000 0.639 526 A CB -1.151 17.786 19.000 -0.104 0.000 0.835 526 A HN 0.354 nan 8.150 nan 0.000 0.450 527 L N -0.236 120.865 121.223 -0.203 0.000 2.189 527 L HA -0.203 4.137 4.340 0.000 0.000 0.214 527 L C 2.425 179.218 176.870 -0.128 0.000 1.097 527 L CA 2.023 56.671 54.840 -0.320 0.000 0.764 527 L CB -0.462 41.068 42.059 -0.882 0.000 0.900 527 L HN 0.395 nan 8.230 nan 0.000 0.436 528 K N -0.336 120.022 120.400 -0.070 0.000 2.001 528 K HA -0.081 4.239 4.320 0.000 0.000 0.208 528 K C 1.965 178.577 176.600 0.020 0.000 1.048 528 K CA 1.845 58.157 56.287 0.041 0.000 0.932 528 K CB -0.192 32.315 32.500 0.012 0.000 0.715 528 K HN 0.434 nan 8.250 nan 0.000 0.437 529 I N -2.845 117.672 120.570 -0.089 0.000 3.035 529 I HA 0.122 4.292 4.170 0.000 0.000 0.271 529 I C 2.200 178.197 176.117 -0.200 0.000 1.190 529 I CA 0.592 61.802 61.300 -0.150 0.000 1.472 529 I CB -0.196 37.609 38.000 -0.326 0.000 1.116 529 I HN -0.127 nan 8.210 nan 0.000 0.443 530 A N 1.056 123.716 122.820 -0.268 0.000 1.969 530 A HA 0.035 4.355 4.320 0.000 0.000 0.218 530 A C 1.724 178.837 177.584 -0.785 0.000 1.169 530 A CA 1.613 53.331 52.037 -0.532 0.000 0.635 530 A CB -0.500 18.139 19.000 -0.602 0.000 0.810 530 A HN 0.520 nan 8.150 nan 0.000 0.445 531 F N -3.348 116.558 119.950 -0.074 0.000 2.268 531 F HA 0.464 4.991 4.527 0.000 0.000 0.262 531 F C 1.908 177.783 175.800 0.125 0.000 0.910 531 F CA 0.596 58.588 58.000 -0.014 0.000 1.142 531 F CB 0.260 39.157 39.000 -0.171 0.000 1.229 531 F HN 0.245 nan 8.300 nan 0.000 0.781 532 G N -0.922 108.136 108.800 0.429 0.000 4.226 532 G HA2 -0.012 3.948 3.960 0.000 0.000 0.220 532 G HA3 -0.012 3.948 3.960 0.000 0.000 0.220 532 G C -0.240 174.902 174.900 0.402 0.000 0.817 532 G CA -0.722 44.603 45.100 0.376 0.000 0.879 532 G HN -0.028 nan 8.290 nan 0.000 0.669 533 F N 3.048 123.125 119.950 0.212 0.000 2.637 533 F HA 0.243 4.770 4.527 -0.000 0.000 0.372 533 F C 1.171 177.028 175.800 0.096 0.000 1.107 533 F CA 0.605 58.701 58.000 0.159 0.000 1.325 533 F CB 0.430 39.446 39.000 0.027 0.000 1.016 533 F HN 0.430 nan 8.300 nan 0.000 0.593 534 N N 0.829 119.665 118.700 0.227 0.000 2.831 534 N HA 0.355 5.095 4.740 0.000 0.000 0.276 534 N C -1.734 173.855 175.510 0.131 0.000 1.416 534 N CA -1.002 52.135 53.050 0.144 0.000 0.799 534 N CB 1.489 40.029 38.487 0.087 0.000 1.554 534 N HN 0.547 nan 8.380 nan 0.000 0.541 535 E N 0.074 120.332 120.200 0.097 0.000 2.149 535 E HA 0.324 4.674 4.350 0.000 0.000 0.255 535 E C -1.800 174.841 176.600 0.068 0.000 0.888 535 E CA -1.493 54.959 56.400 0.088 0.000 0.742 535 E CB 1.798 31.546 29.700 0.079 0.000 1.164 535 E HN 0.441 nan 8.360 nan 0.000 0.422 536 P HA -0.053 nan 4.420 nan 0.000 0.199 536 P C 0.173 177.501 177.300 0.046 0.000 1.169 536 P CA 0.915 64.044 63.100 0.049 0.000 0.900 536 P CB 0.306 32.033 31.700 0.046 0.000 0.733 537 N N -2.107 116.621 118.700 0.047 0.000 2.234 537 N HA 0.291 5.031 4.740 0.000 0.000 0.227 537 N C 0.548 176.086 175.510 0.047 0.000 1.151 537 N CA 0.521 53.596 53.050 0.042 0.000 0.865 537 N CB 0.941 39.450 38.487 0.036 0.000 1.066 537 N HN 0.254 nan 8.380 nan 0.000 0.515 538 G N 0.368 109.202 108.800 0.056 0.000 2.672 538 G HA2 -0.169 3.791 3.960 0.000 0.000 0.197 538 G HA3 -0.169 3.791 3.960 0.000 0.000 0.197 538 G C -0.302 174.642 174.900 0.074 0.000 0.995 538 G CA -0.638 44.498 45.100 0.059 0.000 0.754 538 G HN 0.230 nan 8.290 nan 0.000 0.505 539 N N -0.156 118.594 118.700 0.083 0.000 2.482 539 N HA 0.626 5.367 4.740 0.000 0.000 0.279 539 N C -1.040 174.551 175.510 0.135 0.000 1.182 539 N CA -0.671 52.444 53.050 0.108 0.000 0.969 539 N CB 1.926 40.477 38.487 0.106 0.000 1.201 539 N HN 0.147 nan 8.380 nan 0.000 0.523 540 L N 1.925 123.256 121.223 0.181 0.000 2.297 540 L HA 0.255 4.595 4.340 0.000 0.000 0.277 540 L C -0.614 176.451 176.870 0.324 0.000 1.040 540 L CA -0.137 54.849 54.840 0.242 0.000 0.867 540 L CB 0.126 42.331 42.059 0.245 0.000 1.244 540 L HN 0.558 nan 8.230 nan 0.000 0.433 541 Q N 3.316 123.267 119.800 0.252 0.000 2.458 541 Q HA 0.374 4.714 4.340 0.000 0.000 0.282 541 Q C -1.570 174.410 176.000 -0.033 0.000 1.106 541 Q CA -0.951 54.963 55.803 0.185 0.000 0.814 541 Q CB 1.889 30.704 28.738 0.128 0.000 1.425 541 Q HN 0.524 nan 8.270 nan 0.000 0.437 542 Y N 1.823 121.869 120.300 -0.424 0.000 2.717 542 Y HA 0.220 4.770 4.550 0.000 0.000 0.329 542 Y C -0.747 175.024 175.900 -0.214 0.000 1.017 542 Y CA -0.346 57.325 58.100 -0.715 0.000 1.275 542 Y CB 0.171 37.776 38.460 -1.424 0.000 1.109 542 Y HN 0.897 nan 8.280 nan 0.000 0.511 543 Q N 4.405 123.891 119.800 -0.523 0.000 2.453 543 Q HA -0.271 4.069 4.340 0.000 0.000 0.330 543 Q C 1.034 176.902 176.000 -0.220 0.000 1.417 543 Q CA 1.065 56.617 55.803 -0.418 0.000 0.902 543 Q CB -1.387 26.956 28.738 -0.657 0.000 1.154 543 Q HN 1.256 nan 8.270 nan 0.000 0.395 544 G N -0.061 108.677 108.800 -0.103 0.000 4.165 544 G HA2 -0.335 3.625 3.960 0.000 0.000 0.211 544 G HA3 -0.335 3.625 3.960 0.000 0.000 0.211 544 G C -0.098 174.822 174.900 0.033 0.000 1.469 544 G CA -0.046 45.038 45.100 -0.028 0.000 0.964 544 G HN 0.290 nan 8.290 nan 0.000 0.613 545 K N 2.394 122.837 120.400 0.071 0.000 2.491 545 K HA 0.238 4.558 4.320 0.000 0.000 0.279 545 K C -0.237 176.524 176.600 0.268 0.000 1.026 545 K CA 0.318 56.708 56.287 0.172 0.000 1.070 545 K CB 0.626 33.300 32.500 0.291 0.000 0.887 545 K HN 0.459 nan 8.250 nan 0.000 0.481 546 D N 2.942 123.485 120.400 0.238 0.000 2.345 546 D HA -0.034 4.606 4.640 0.000 0.000 0.247 546 D C 1.127 177.735 176.300 0.513 0.000 1.108 546 D CA -0.357 53.821 54.000 0.296 0.000 0.894 546 D CB 0.931 41.846 40.800 0.193 0.000 1.203 546 D HN 0.374 nan 8.370 nan 0.000 0.430 547 I N 3.619 124.546 120.570 0.594 0.000 2.229 547 I HA -0.350 3.820 4.170 0.000 0.000 0.250 547 I C 2.260 178.911 176.117 0.890 0.000 1.096 547 I CA 2.527 64.316 61.300 0.814 0.000 1.358 547 I CB -0.636 37.750 38.000 0.644 0.000 1.047 547 I HN 0.648 nan 8.210 nan 0.000 0.422 548 T N -2.661 112.231 114.554 0.564 0.000 2.977 548 T HA -0.166 4.184 4.350 0.000 0.000 0.271 548 T C 1.552 176.381 174.700 0.215 0.000 1.105 548 T CA 1.399 63.639 62.100 0.233 0.000 1.116 548 T CB -0.698 68.129 68.868 -0.068 0.000 0.878 548 T HN 0.572 nan 8.240 nan 0.000 0.509 549 E N 0.002 120.350 120.200 0.247 0.000 2.494 549 E HA 0.212 4.562 4.350 0.000 0.000 0.193 549 E C -0.761 175.685 176.600 -0.258 0.000 1.074 549 E CA -0.083 56.273 56.400 -0.072 0.000 0.867 549 E CB 0.085 29.628 29.700 -0.262 0.000 0.924 549 E HN 0.573 nan 8.360 nan 0.000 0.502 550 F N -0.201 119.989 119.950 0.399 0.000 2.561 550 F HA 0.307 4.834 4.527 0.000 0.000 0.321 550 F C 0.054 176.121 175.800 0.444 0.000 1.065 550 F CA -1.427 56.800 58.000 0.378 0.000 0.934 550 F CB 1.277 40.501 39.000 0.374 0.000 1.215 550 F HN -0.305 nan 8.300 nan 0.000 0.471 551 D N 0.939 121.635 120.400 0.494 0.000 2.280 551 D HA 0.374 5.014 4.640 0.000 0.000 0.236 551 D C -1.158 175.310 176.300 0.281 0.000 1.082 551 D CA -0.182 54.066 54.000 0.413 0.000 0.834 551 D CB 0.568 41.540 40.800 0.287 0.000 1.100 551 D HN 0.106 nan 8.370 nan 0.000 0.486 552 F N 2.897 122.849 119.950 0.004 0.000 2.427 552 F HA 0.357 4.885 4.527 0.000 0.000 0.352 552 F C 0.913 176.388 175.800 -0.542 0.000 1.100 552 F CA -0.320 57.523 58.000 -0.262 0.000 1.191 552 F CB 0.669 39.524 39.000 -0.241 0.000 1.128 552 F HN 0.223 nan 8.300 nan 0.000 0.533 553 N N 3.266 121.614 118.700 -0.587 0.000 2.310 553 N HA 0.459 5.199 4.740 0.000 0.000 0.292 553 N C -1.352 173.871 175.510 -0.479 0.000 1.049 553 N CA -0.246 52.513 53.050 -0.485 0.000 0.849 553 N CB 1.899 40.345 38.487 -0.069 0.000 1.532 553 N HN 0.237 nan 8.380 nan 0.000 0.479 554 F N -0.145 119.969 119.950 0.273 0.000 2.782 554 F HA 0.443 4.970 4.527 -0.000 0.000 0.366 554 F C 0.372 176.220 175.800 0.080 0.000 1.171 554 F CA -0.858 57.297 58.000 0.258 0.000 1.064 554 F CB 0.269 39.364 39.000 0.158 0.000 1.449 554 F HN 0.339 nan 8.300 nan 0.000 0.520 555 D N -1.535 118.983 120.400 0.196 0.000 2.449 555 D HA 0.311 4.951 4.640 0.000 0.000 0.250 555 D C 0.426 176.739 176.300 0.022 0.000 1.050 555 D CA -0.637 53.315 54.000 -0.080 0.000 1.024 555 D CB 0.684 41.346 40.800 -0.229 0.000 1.218 555 D HN 0.492 nan 8.370 nan 0.000 0.566 556 Q N -0.844 118.939 119.800 -0.027 0.000 2.029 556 Q HA -0.260 4.080 4.340 0.000 0.000 0.209 556 Q C 1.817 177.821 176.000 0.007 0.000 0.999 556 Q CA 1.741 57.545 55.803 0.002 0.000 0.857 556 Q CB -0.182 28.543 28.738 -0.022 0.000 0.926 556 Q HN 0.496 nan 8.270 nan 0.000 0.415 557 Q N -0.156 119.636 119.800 -0.014 0.000 1.956 557 Q HA -0.149 4.191 4.340 0.000 0.000 0.208 557 Q C 2.245 178.236 176.000 -0.015 0.000 0.998 557 Q CA 2.008 57.802 55.803 -0.015 0.000 0.855 557 Q CB -1.147 27.578 28.738 -0.021 0.000 0.928 557 Q HN 0.402 nan 8.270 nan 0.000 0.418 558 T N 1.425 115.979 114.554 -0.001 0.000 2.721 558 T HA -0.197 4.153 4.350 0.000 0.000 0.268 558 T C 2.011 176.632 174.700 -0.132 0.000 1.038 558 T CA 1.642 63.710 62.100 -0.053 0.000 1.145 558 T CB -0.379 68.510 68.868 0.036 0.000 0.858 558 T HN 0.337 nan 8.240 nan 0.000 0.459 559 S N 0.381 116.090 115.700 0.015 0.000 2.398 559 S HA -0.220 4.250 4.470 0.000 0.000 0.220 559 S C 2.199 176.785 174.600 -0.022 0.000 1.038 559 S CA 1.427 59.664 58.200 0.061 0.000 1.080 559 S CB -0.461 62.826 63.200 0.146 0.000 1.039 559 S HN 0.410 nan 8.310 nan 0.000 0.419 560 Q N 1.159 120.957 119.800 -0.003 0.000 1.998 560 Q HA -0.188 4.152 4.340 0.000 0.000 0.209 560 Q C 2.183 178.155 176.000 -0.046 0.000 1.002 560 Q CA 1.611 57.406 55.803 -0.014 0.000 0.858 560 Q CB -1.222 27.512 28.738 -0.007 0.000 0.932 560 Q HN 0.600 nan 8.270 nan 0.000 0.416 561 N N 0.561 119.223 118.700 -0.062 0.000 2.314 561 N HA -0.172 4.568 4.740 0.000 0.000 0.191 561 N C 1.612 177.057 175.510 -0.109 0.000 1.007 561 N CA 1.065 54.069 53.050 -0.077 0.000 0.883 561 N CB -0.070 38.368 38.487 -0.081 0.000 0.969 561 N HN 0.328 nan 8.380 nan 0.000 0.441 562 I N -0.248 120.229 120.570 -0.154 0.000 2.729 562 I HA -0.093 4.077 4.170 0.000 0.000 0.256 562 I C 2.328 178.388 176.117 -0.097 0.000 1.115 562 I CA 0.133 61.325 61.300 -0.180 0.000 1.446 562 I CB -0.299 37.489 38.000 -0.353 0.000 1.176 562 I HN -0.014 nan 8.210 nan 0.000 0.446 563 K N 1.544 121.908 120.400 -0.061 0.000 2.089 563 K HA -0.228 4.092 4.320 0.000 0.000 0.210 563 K C 1.771 178.359 176.600 -0.020 0.000 1.048 563 K CA 1.790 58.067 56.287 -0.017 0.000 0.926 563 K CB -0.085 32.420 32.500 0.009 0.000 0.714 563 K HN 0.276 nan 8.250 nan 0.000 0.448 564 N N 0.695 119.378 118.700 -0.028 0.000 2.381 564 N HA -0.123 4.617 4.740 0.000 0.000 0.182 564 N C 1.528 177.022 175.510 -0.026 0.000 1.025 564 N CA 0.959 53.995 53.050 -0.022 0.000 0.888 564 N CB 0.100 38.573 38.487 -0.023 0.000 0.965 564 N HN 0.441 nan 8.380 nan 0.000 0.438 565 Q N 0.072 119.849 119.800 -0.039 0.000 2.269 565 Q HA 0.137 4.477 4.340 0.000 0.000 0.201 565 Q C 1.985 177.967 176.000 -0.030 0.000 0.946 565 Q CA 0.369 56.149 55.803 -0.038 0.000 0.877 565 Q CB 0.263 28.968 28.738 -0.054 0.000 0.963 565 Q HN 0.341 nan 8.270 nan 0.000 0.472 566 L N -0.070 121.136 121.223 -0.029 0.000 2.240 566 L HA -0.054 4.286 4.340 0.000 0.000 0.211 566 L C 2.381 179.247 176.870 -0.008 0.000 1.106 566 L CA 0.580 55.410 54.840 -0.018 0.000 0.793 566 L CB -0.441 41.610 42.059 -0.013 0.000 0.927 566 L HN 0.164 nan 8.230 nan 0.000 0.446 567 A N 0.452 123.268 122.820 -0.008 0.000 1.841 567 A HA -0.186 4.134 4.320 0.000 0.000 0.214 567 A C 1.969 179.551 177.584 -0.003 0.000 1.195 567 A CA 1.332 53.367 52.037 -0.003 0.000 0.611 567 A CB -0.430 18.569 19.000 -0.003 0.000 0.835 567 A HN 0.419 nan 8.150 nan 0.000 0.443 568 E N -0.619 119.577 120.200 -0.007 0.000 2.526 568 E HA 0.099 4.449 4.350 0.000 0.000 0.198 568 E C 0.421 177.018 176.600 -0.005 0.000 1.091 568 E CA 0.156 56.553 56.400 -0.006 0.000 0.880 568 E CB -0.089 29.606 29.700 -0.008 0.000 0.873 568 E HN 0.581 nan 8.360 nan 0.000 0.527 569 L N 0.077 121.297 121.223 -0.005 0.000 3.086 569 L HA 0.148 4.488 4.340 0.000 0.000 0.274 569 L C -0.277 176.594 176.870 0.001 0.000 1.184 569 L CA -0.442 54.396 54.840 -0.003 0.000 1.002 569 L CB 0.288 42.342 42.059 -0.008 0.000 1.383 569 L HN -0.008 nan 8.230 nan 0.000 0.582 570 N N 2.521 121.222 118.700 0.002 0.000 2.580 570 N HA -0.165 4.575 4.740 0.000 0.000 0.301 570 N C -0.343 175.172 175.510 0.009 0.000 1.276 570 N CA 1.176 54.229 53.050 0.006 0.000 0.711 570 N CB -0.238 38.253 38.487 0.006 0.000 0.978 570 N HN 0.464 nan 8.380 nan 0.000 0.538 571 A N 0.775 123.601 122.820 0.010 0.000 2.590 571 A HA 0.528 4.848 4.320 0.000 0.000 0.296 571 A C 0.552 178.147 177.584 0.019 0.000 1.050 571 A CA 0.096 52.142 52.037 0.015 0.000 0.697 571 A CB 1.209 20.217 19.000 0.014 0.000 1.277 571 A HN 0.338 nan 8.150 nan 0.000 0.411 572 T N -0.024 114.546 114.554 0.027 0.000 3.018 572 T HA 0.111 4.461 4.350 0.000 0.000 0.246 572 T C 0.469 175.199 174.700 0.049 0.000 1.026 572 T CA 0.809 62.929 62.100 0.034 0.000 1.081 572 T CB -0.310 68.578 68.868 0.033 0.000 0.970 572 T HN 0.554 nan 8.240 nan 0.000 0.475 573 N N 2.328 121.062 118.700 0.058 0.000 2.469 573 N HA 0.152 4.892 4.740 0.000 0.000 0.239 573 N C 1.129 176.696 175.510 0.095 0.000 1.053 573 N CA -0.080 53.031 53.050 0.101 0.000 0.937 573 N CB 0.747 39.291 38.487 0.094 0.000 1.163 573 N HN 0.444 nan 8.380 nan 0.000 0.509 574 I N 4.309 124.913 120.570 0.056 0.000 2.208 574 I HA -0.305 3.865 4.170 0.000 0.000 0.245 574 I C 0.887 176.929 176.117 -0.125 0.000 1.097 574 I CA 1.467 62.709 61.300 -0.096 0.000 1.363 574 I CB -0.003 37.831 38.000 -0.277 0.000 1.051 574 I HN 0.542 nan 8.210 nan 0.000 0.413 575 Y N 1.178 121.395 120.300 -0.138 0.000 2.516 575 Y HA -0.260 4.290 4.550 0.000 0.000 0.284 575 Y C 2.453 178.341 175.900 -0.020 0.000 1.166 575 Y CA 1.437 59.489 58.100 -0.080 0.000 1.350 575 Y CB -0.897 37.552 38.460 -0.019 0.000 0.967 575 Y HN 0.279 nan 8.280 nan 0.000 0.568 576 T N -0.709 113.913 114.554 0.114 0.000 2.739 576 T HA -0.106 4.244 4.350 0.000 0.000 0.249 576 T C 1.747 176.469 174.700 0.037 0.000 1.050 576 T CA 1.395 63.540 62.100 0.075 0.000 1.165 576 T CB -0.824 68.078 68.868 0.057 0.000 0.872 576 T HN 0.253 nan 8.240 nan 0.000 0.411 577 V N 0.881 120.800 119.914 0.009 0.000 3.570 577 V HA 0.237 4.357 4.120 0.000 0.000 0.293 577 V C 1.848 177.925 176.094 -0.028 0.000 1.237 577 V CA 0.282 62.577 62.300 -0.008 0.000 1.226 577 V CB -1.526 30.288 31.823 -0.015 0.000 1.028 577 V HN 0.163 nan 8.190 nan 0.000 0.430 578 L N 2.657 123.861 121.223 -0.032 0.000 2.127 578 L HA -0.119 4.221 4.340 0.000 0.000 0.211 578 L C 2.122 178.981 176.870 -0.019 0.000 1.089 578 L CA 2.260 57.071 54.840 -0.048 0.000 0.757 578 L CB -0.589 41.450 42.059 -0.033 0.000 0.899 578 L HN 0.784 nan 8.230 nan 0.000 0.434 579 D N -1.879 118.519 120.400 -0.003 0.000 2.370 579 D HA -0.046 4.594 4.640 0.000 0.000 0.230 579 D C 0.764 177.060 176.300 -0.006 0.000 1.143 579 D CA 0.125 54.124 54.000 -0.001 0.000 0.834 579 D CB 0.090 40.898 40.800 0.014 0.000 0.944 579 D HN 0.351 nan 8.370 nan 0.000 0.504 580 K N 0.158 120.549 120.400 -0.015 0.000 2.603 580 K HA 0.196 4.516 4.320 0.000 0.000 0.195 580 K C -0.199 176.385 176.600 -0.027 0.000 1.213 580 K CA -0.433 55.845 56.287 -0.016 0.000 1.084 580 K CB 1.480 33.974 32.500 -0.010 0.000 0.981 580 K HN 0.034 nan 8.250 nan 0.000 0.577 581 I N 3.049 123.597 120.570 -0.036 0.000 2.291 581 I HA 0.157 4.327 4.170 0.000 0.000 0.290 581 I C 0.271 176.360 176.117 -0.046 0.000 1.050 581 I CA -0.454 60.816 61.300 -0.050 0.000 1.245 581 I CB 0.388 38.349 38.000 -0.064 0.000 1.405 581 I HN -0.117 nan 8.210 nan 0.000 0.478 582 K N 6.426 126.799 120.400 -0.045 0.000 2.355 582 K HA 0.409 4.729 4.320 0.000 0.000 0.270 582 K C -0.336 176.235 176.600 -0.049 0.000 1.003 582 K CA -0.342 55.921 56.287 -0.040 0.000 0.957 582 K CB 1.196 33.676 32.500 -0.033 0.000 0.939 582 K HN 0.469 nan 8.250 nan 0.000 0.482 583 L N 2.614 123.813 121.223 -0.040 0.000 2.341 583 L HA 0.359 4.699 4.340 0.000 0.000 0.278 583 L C 0.119 176.971 176.870 -0.030 0.000 1.005 583 L CA -0.494 54.322 54.840 -0.040 0.000 0.818 583 L CB 1.593 43.631 42.059 -0.034 0.000 1.259 583 L HN 0.566 nan 8.230 nan 0.000 0.418 584 N N 0.934 119.615 118.700 -0.031 0.000 2.384 584 N HA 0.667 5.407 4.740 0.000 0.000 0.301 584 N C -0.451 175.052 175.510 -0.012 0.000 1.133 584 N CA -0.768 52.269 53.050 -0.021 0.000 0.853 584 N CB 2.010 40.482 38.487 -0.024 0.000 1.241 584 N HN 0.661 nan 8.380 nan 0.000 0.502 585 A N 0.851 123.667 122.820 -0.008 0.000 2.429 585 A HA 0.120 4.440 4.320 0.000 0.000 0.242 585 A C 0.591 178.177 177.584 0.004 0.000 1.088 585 A CA 0.342 52.377 52.037 -0.003 0.000 0.784 585 A CB -0.020 18.978 19.000 -0.003 0.000 1.038 585 A HN 0.965 nan 8.150 nan 0.000 0.501 586 K N -1.821 118.586 120.400 0.012 0.000 3.547 586 K HA -0.188 4.132 4.320 0.000 0.000 0.309 586 K C 0.138 176.764 176.600 0.043 0.000 1.324 586 K CA 1.413 57.714 56.287 0.024 0.000 0.988 586 K CB -1.631 30.875 32.500 0.011 0.000 1.261 586 K HN 0.763 nan 8.250 nan 0.000 0.444 587 M N 1.628 121.253 119.600 0.042 0.000 2.211 587 M HA 0.120 4.600 4.480 0.000 0.000 0.356 587 M C -0.532 175.847 176.300 0.132 0.000 1.216 587 M CA 0.414 55.751 55.300 0.061 0.000 1.134 587 M CB 0.534 33.146 32.600 0.021 0.000 1.564 587 M HN 0.092 nan 8.290 nan 0.000 0.463 588 N N 5.461 124.298 118.700 0.229 0.000 2.372 588 N HA 0.594 5.334 4.740 0.000 0.000 0.285 588 N C -1.492 174.323 175.510 0.508 0.000 1.008 588 N CA -0.629 52.658 53.050 0.395 0.000 0.880 588 N CB 1.907 40.780 38.487 0.642 0.000 1.239 588 N HN 0.516 nan 8.380 nan 0.000 0.484 589 I N 1.638 122.407 120.570 0.331 0.000 2.828 589 I HA 0.366 4.536 4.170 0.000 0.000 0.302 589 I C -1.206 174.892 176.117 -0.032 0.000 1.101 589 I CA -0.917 60.574 61.300 0.319 0.000 1.031 589 I CB 2.405 40.579 38.000 0.289 0.000 1.231 589 I HN 0.292 nan 8.210 nan 0.000 0.427 590 L N 6.848 127.996 121.223 -0.126 0.000 2.480 590 L HA 0.455 4.795 4.340 0.000 0.000 0.253 590 L C -0.943 175.759 176.870 -0.281 0.000 1.324 590 L CA -0.296 54.377 54.840 -0.279 0.000 0.916 590 L CB 0.495 42.366 42.059 -0.313 0.000 1.160 590 L HN 0.263 nan 8.230 nan 0.000 0.503 591 I N 4.076 124.449 120.570 -0.328 0.000 2.421 591 I HA 0.254 4.424 4.170 0.000 0.000 0.291 591 I C 0.643 176.742 176.117 -0.030 0.000 1.089 591 I CA 0.317 61.421 61.300 -0.326 0.000 1.354 591 I CB -0.095 37.578 38.000 -0.546 0.000 1.413 591 I HN 0.639 nan 8.210 nan 0.000 0.513 592 R N 3.655 124.191 120.500 0.060 0.000 2.854 592 R HA 0.494 4.834 4.340 0.000 0.000 0.271 592 R C -0.620 175.928 176.300 0.414 0.000 0.994 592 R CA -0.941 55.206 56.100 0.078 0.000 0.945 592 R CB 1.739 31.928 30.300 -0.185 0.000 1.194 592 R HN 0.367 nan 8.270 nan 0.000 0.476 593 D N 1.333 121.960 120.400 0.377 0.000 2.458 593 D HA -0.021 4.619 4.640 0.000 0.000 0.243 593 D C 0.170 176.653 176.300 0.304 0.000 1.146 593 D CA 0.363 54.506 54.000 0.238 0.000 0.877 593 D CB 1.332 42.253 40.800 0.201 0.000 1.176 593 D HN 0.616 nan 8.370 nan 0.000 0.461 594 K N 3.335 123.802 120.400 0.111 0.000 2.296 594 K HA -0.020 4.300 4.320 0.000 0.000 0.200 594 K C 1.920 178.563 176.600 0.071 0.000 1.048 594 K CA 0.264 56.632 56.287 0.136 0.000 0.966 594 K CB 0.307 32.855 32.500 0.081 0.000 0.754 594 K HN 0.355 nan 8.250 nan 0.000 0.466 595 R N -0.229 120.291 120.500 0.035 0.000 2.103 595 R HA -0.116 4.224 4.340 0.000 0.000 0.242 595 R C 0.326 176.434 176.300 -0.320 0.000 1.142 595 R CA 1.091 57.089 56.100 -0.169 0.000 0.960 595 R CB -0.205 29.905 30.300 -0.317 0.000 0.858 595 R HN 0.022 nan 8.270 nan 0.000 0.439 596 F N -0.909 118.902 119.950 -0.231 0.000 2.410 596 F HA 0.313 4.840 4.527 0.000 0.000 0.324 596 F C 0.810 176.312 175.800 -0.497 0.000 1.093 596 F CA -0.926 56.845 58.000 -0.383 0.000 1.028 596 F CB 0.368 39.114 39.000 -0.424 0.000 1.309 596 F HN -0.135 nan 8.300 nan 0.000 0.499 597 H N -0.839 118.043 119.070 -0.312 0.000 2.472 597 H HA 0.413 4.969 4.556 -0.000 0.000 0.335 597 H C -1.313 173.769 175.328 -0.410 0.000 1.136 597 H CA -0.637 55.234 56.048 -0.295 0.000 1.264 597 H CB 1.237 30.933 29.762 -0.110 0.000 1.486 597 H HN 0.405 nan 8.280 nan 0.000 0.517 598 Y N 0.753 121.151 120.300 0.163 0.000 2.570 598 Y HA 0.114 4.664 4.550 0.000 0.000 0.345 598 Y C 0.286 176.223 175.900 0.061 0.000 1.014 598 Y CA -1.083 57.072 58.100 0.092 0.000 1.063 598 Y CB 1.160 39.660 38.460 0.066 0.000 1.272 598 Y HN 0.712 nan 8.280 nan 0.000 0.477 599 D N -0.242 120.295 120.400 0.228 0.000 2.541 599 D HA 0.286 4.926 4.640 0.000 0.000 0.276 599 D C 0.976 177.345 176.300 0.115 0.000 1.190 599 D CA -0.426 53.654 54.000 0.133 0.000 1.095 599 D CB 0.438 41.292 40.800 0.091 0.000 1.173 599 D HN 0.251 nan 8.370 nan 0.000 0.604 600 R N -0.679 119.870 120.500 0.082 0.000 2.083 600 R HA -0.017 4.323 4.340 0.000 0.000 0.237 600 R C 1.272 177.608 176.300 0.059 0.000 1.137 600 R CA 1.491 57.632 56.100 0.068 0.000 0.951 600 R CB -0.976 29.347 30.300 0.038 0.000 0.851 600 R HN 0.452 nan 8.270 nan 0.000 0.434 601 N N 1.138 119.865 118.700 0.046 0.000 2.421 601 N HA 0.014 4.754 4.740 0.000 0.000 0.201 601 N C -0.663 174.867 175.510 0.034 0.000 1.198 601 N CA 0.142 53.213 53.050 0.035 0.000 0.838 601 N CB -0.044 38.452 38.487 0.015 0.000 1.011 601 N HN 0.157 nan 8.380 nan 0.000 0.463 602 N N 0.138 118.863 118.700 0.042 0.000 2.727 602 N HA -0.194 4.546 4.740 0.000 0.000 0.249 602 N C -0.881 174.581 175.510 -0.080 0.000 1.048 602 N CA 0.769 53.791 53.050 -0.045 0.000 0.714 602 N CB -1.269 37.157 38.487 -0.101 0.000 0.959 602 N HN 0.436 nan 8.380 nan 0.000 0.544 603 I N -0.108 120.506 120.570 0.073 0.000 2.577 603 I HA 0.471 4.641 4.170 0.000 0.000 0.305 603 I C 1.040 177.336 176.117 0.299 0.000 0.986 603 I CA -1.040 60.315 61.300 0.093 0.000 1.189 603 I CB 1.405 39.435 38.000 0.049 0.000 1.355 603 I HN 0.077 nan 8.210 nan 0.000 0.476 604 A N 4.374 127.325 122.820 0.218 0.000 2.491 604 A HA 0.380 4.700 4.320 0.000 0.000 0.261 604 A C 0.638 178.273 177.584 0.085 0.000 1.101 604 A CA -0.175 51.950 52.037 0.147 0.000 0.772 604 A CB 0.126 19.052 19.000 -0.124 0.000 1.043 604 A HN 0.645 nan 8.150 nan 0.000 0.501 605 V N 1.863 121.829 119.914 0.087 0.000 3.612 605 V HA 0.527 4.647 4.120 0.000 0.000 0.268 605 V C 0.941 177.075 176.094 0.067 0.000 1.365 605 V CA 0.489 62.834 62.300 0.076 0.000 1.044 605 V CB -0.389 31.486 31.823 0.087 0.000 0.820 605 V HN 1.666 nan 8.190 nan 0.000 0.444 606 G N -0.046 108.805 108.800 0.083 0.000 2.277 606 G HA2 0.562 4.522 3.960 0.000 0.000 0.272 606 G HA3 0.562 4.522 3.960 0.000 0.000 0.272 606 G C -0.747 174.060 174.900 -0.155 0.000 1.692 606 G CA -0.012 45.099 45.100 0.018 0.000 0.926 606 G HN 0.484 nan 8.290 nan 0.000 0.720 607 A N 1.298 123.964 122.820 -0.258 0.000 2.517 607 A HA 0.877 5.197 4.320 0.000 0.000 0.280 607 A C 0.252 177.534 177.584 -0.504 0.000 1.353 607 A CA -0.530 51.200 52.037 -0.511 0.000 0.907 607 A CB 0.479 19.076 19.000 -0.672 0.000 1.495 607 A HN 0.657 nan 8.150 nan 0.000 0.506 608 D N -0.227 119.908 120.400 -0.442 0.000 2.358 608 D HA 0.140 4.780 4.640 0.000 0.000 0.244 608 D C 0.928 177.109 176.300 -0.197 0.000 1.163 608 D CA -0.002 53.826 54.000 -0.286 0.000 0.945 608 D CB 0.627 41.311 40.800 -0.194 0.000 1.152 608 D HN 0.584 nan 8.370 nan 0.000 0.451 609 E N 0.446 120.566 120.200 -0.134 0.000 2.038 609 E HA -0.155 4.195 4.350 0.000 0.000 0.195 609 E C 1.935 178.487 176.600 -0.081 0.000 1.000 609 E CA 1.078 57.421 56.400 -0.095 0.000 0.803 609 E CB -0.081 29.575 29.700 -0.074 0.000 0.750 609 E HN 0.273 nan 8.360 nan 0.000 0.448 610 S N 0.521 116.173 115.700 -0.079 0.000 2.434 610 S HA -0.189 4.281 4.470 0.000 0.000 0.243 610 S C 2.064 176.622 174.600 -0.068 0.000 1.045 610 S CA 1.296 59.458 58.200 -0.064 0.000 1.019 610 S CB -0.238 62.922 63.200 -0.066 0.000 0.811 610 S HN 0.088 nan 8.310 nan 0.000 0.485 611 V N 0.447 120.297 119.914 -0.107 0.000 2.436 611 V HA -0.026 4.094 4.120 0.000 0.000 0.240 611 V C 2.252 178.317 176.094 -0.049 0.000 1.040 611 V CA 0.902 63.130 62.300 -0.120 0.000 1.052 611 V CB -0.739 30.936 31.823 -0.246 0.000 0.707 611 V HN 0.337 nan 8.190 nan 0.000 0.469 612 V N 0.500 120.390 119.914 -0.041 0.000 2.278 612 V HA -0.355 3.765 4.120 0.000 0.000 0.251 612 V C 2.467 178.672 176.094 0.185 0.000 1.062 612 V CA 2.337 64.684 62.300 0.077 0.000 1.038 612 V CB -0.911 30.924 31.823 0.019 0.000 0.646 612 V HN 0.537 nan 8.190 nan 0.000 0.447 613 K N -0.085 120.356 120.400 0.069 0.000 1.985 613 K HA -0.250 4.070 4.320 0.000 0.000 0.210 613 K C 2.222 178.909 176.600 0.144 0.000 1.047 613 K CA 1.718 58.056 56.287 0.086 0.000 0.932 613 K CB -0.339 32.178 32.500 0.029 0.000 0.716 613 K HN 0.393 nan 8.250 nan 0.000 0.439 614 E N 1.051 121.297 120.200 0.076 0.000 2.253 614 E HA -0.219 4.131 4.350 0.000 0.000 0.202 614 E C 1.456 178.097 176.600 0.069 0.000 1.014 614 E CA 1.597 58.029 56.400 0.053 0.000 0.823 614 E CB -0.113 29.592 29.700 0.007 0.000 0.736 614 E HN 0.355 nan 8.360 nan 0.000 0.478 615 A N -1.113 121.774 122.820 0.111 0.000 2.132 615 A HA 0.021 4.341 4.320 0.000 0.000 0.213 615 A C 0.982 178.544 177.584 -0.036 0.000 1.154 615 A CA 0.753 52.808 52.037 0.030 0.000 0.753 615 A CB -0.323 18.670 19.000 -0.012 0.000 0.826 615 A HN 0.324 nan 8.150 nan 0.000 0.469 616 H N -1.303 117.799 119.070 0.053 0.000 2.520 616 H HA 0.235 4.791 4.556 -0.000 0.000 0.284 616 H C 1.250 176.616 175.328 0.064 0.000 1.037 616 H CA 0.020 56.104 56.048 0.061 0.000 1.168 616 H CB -0.016 29.797 29.762 0.085 0.000 1.497 616 H HN 0.388 nan 8.280 nan 0.000 0.547 617 R N 1.585 122.169 120.500 0.141 0.000 2.535 617 R HA 0.023 4.363 4.340 0.000 0.000 0.233 617 R C -0.661 175.685 176.300 0.077 0.000 1.202 617 R CA 0.367 56.530 56.100 0.104 0.000 1.205 617 R CB -0.069 30.273 30.300 0.070 0.000 1.153 617 R HN 0.348 nan 8.270 nan 0.000 0.512 618 E N 0.291 120.535 120.200 0.073 0.000 2.373 618 E HA 0.164 4.514 4.350 0.000 0.000 0.251 618 E C -1.400 175.227 176.600 0.045 0.000 0.923 618 E CA -0.540 55.889 56.400 0.047 0.000 0.798 618 E CB 2.255 31.966 29.700 0.019 0.000 1.303 618 E HN -0.022 nan 8.360 nan 0.000 0.412 619 V N 4.807 124.759 119.914 0.064 0.000 2.472 619 V HA 0.252 4.372 4.120 0.000 0.000 0.290 619 V C 0.706 176.820 176.094 0.034 0.000 1.037 619 V CA -0.341 61.992 62.300 0.055 0.000 0.908 619 V CB 1.338 33.243 31.823 0.136 0.000 0.985 619 V HN 0.694 nan 8.190 nan 0.000 0.454 620 I N 1.928 122.505 120.570 0.012 0.000 3.345 620 I HA 0.237 4.407 4.170 0.000 0.000 0.258 620 I C 0.676 176.801 176.117 0.013 0.000 1.134 620 I CA 0.840 62.145 61.300 0.008 0.000 1.457 620 I CB -0.091 37.905 38.000 -0.007 0.000 1.425 620 I HN 0.613 nan 8.210 nan 0.000 0.461 621 N N 1.358 120.065 118.700 0.013 0.000 2.399 621 N HA 0.228 4.968 4.740 0.000 0.000 0.284 621 N C -1.403 174.135 175.510 0.047 0.000 1.025 621 N CA 0.107 53.173 53.050 0.026 0.000 0.885 621 N CB 2.025 40.518 38.487 0.010 0.000 1.339 621 N HN -0.126 nan 8.380 nan 0.000 0.487 622 S N 1.382 117.126 115.700 0.072 0.000 2.438 622 S HA 0.503 4.973 4.470 0.000 0.000 0.316 622 S C -0.378 174.296 174.600 0.122 0.000 1.084 622 S CA -0.530 57.738 58.200 0.113 0.000 1.107 622 S CB 1.215 64.510 63.200 0.159 0.000 0.981 622 S HN 0.570 nan 8.310 nan 0.000 0.466 623 S N 1.052 116.850 115.700 0.162 0.000 2.651 623 S HA 0.522 4.992 4.470 0.000 0.000 0.279 623 S C 0.795 175.530 174.600 0.225 0.000 1.148 623 S CA -0.447 57.849 58.200 0.161 0.000 0.837 623 S CB 1.242 64.529 63.200 0.144 0.000 1.138 623 S HN 0.717 nan 8.310 nan 0.000 0.478 624 T N -0.331 114.323 114.554 0.167 0.000 3.252 624 T HA 0.305 4.655 4.350 0.000 0.000 0.250 624 T C 0.697 175.547 174.700 0.250 0.000 1.123 624 T CA 0.479 62.669 62.100 0.150 0.000 1.006 624 T CB -0.294 68.624 68.868 0.084 0.000 0.992 624 T HN 0.623 nan 8.240 nan 0.000 0.547 625 E N 0.283 120.663 120.200 0.299 0.000 2.256 625 E HA 0.449 4.799 4.350 0.000 0.000 0.198 625 E C 1.129 177.847 176.600 0.197 0.000 0.908 625 E CA 0.112 56.669 56.400 0.263 0.000 0.915 625 E CB 0.706 30.508 29.700 0.170 0.000 0.890 625 E HN 0.589 nan 8.360 nan 0.000 0.484 626 G N 0.173 109.008 108.800 0.058 0.000 2.561 626 G HA2 0.561 4.521 3.960 0.000 0.000 0.310 626 G HA3 0.561 4.521 3.960 0.000 0.000 0.310 626 G C -1.917 172.769 174.900 -0.356 0.000 1.292 626 G CA -0.837 43.864 45.100 -0.665 0.000 0.811 626 G HN -0.024 nan 8.290 nan 0.000 0.482 627 L N 0.036 120.916 121.223 -0.573 0.000 2.408 627 L HA 0.638 4.978 4.340 0.000 0.000 0.268 627 L C -1.307 175.509 176.870 -0.090 0.000 0.986 627 L CA -0.882 53.769 54.840 -0.315 0.000 0.820 627 L CB 2.268 43.999 42.059 -0.547 0.000 1.303 627 L HN 0.452 nan 8.230 nan 0.000 0.411 628 L N 4.433 125.674 121.223 0.030 0.000 2.325 628 L HA 0.711 5.051 4.340 0.000 0.000 0.281 628 L C -1.252 175.612 176.870 -0.009 0.000 1.004 628 L CA -0.102 54.801 54.840 0.104 0.000 0.823 628 L CB 1.327 43.429 42.059 0.071 0.000 1.236 628 L HN 0.359 nan 8.230 nan 0.000 0.415 629 L N 3.560 124.774 121.223 -0.014 0.000 2.303 629 L HA 0.563 4.903 4.340 0.000 0.000 0.256 629 L C 0.078 176.934 176.870 -0.024 0.000 1.034 629 L CA -0.576 54.244 54.840 -0.032 0.000 0.832 629 L CB 1.439 43.463 42.059 -0.058 0.000 1.403 629 L HN 0.466 nan 8.230 nan 0.000 0.419 630 N N 0.315 118.998 118.700 -0.029 0.000 2.714 630 N HA 0.397 5.137 4.740 0.000 0.000 0.298 630 N C -0.639 174.839 175.510 -0.053 0.000 1.298 630 N CA -0.123 52.909 53.050 -0.029 0.000 1.007 630 N CB -0.248 38.229 38.487 -0.018 0.000 1.318 630 N HN 0.502 nan 8.380 nan 0.000 0.516 631 I N 0.189 120.708 120.570 -0.085 0.000 2.775 631 I HA -0.109 4.061 4.170 0.000 0.000 0.290 631 I C 0.647 176.715 176.117 -0.081 0.000 1.203 631 I CA 0.070 61.278 61.300 -0.153 0.000 1.433 631 I CB 0.251 38.142 38.000 -0.182 0.000 1.354 631 I HN 0.304 nan 8.210 nan 0.000 0.579 632 D N 6.995 127.348 120.400 -0.077 0.000 2.412 632 D HA -0.030 4.610 4.640 0.000 0.000 0.257 632 D C 1.167 177.471 176.300 0.007 0.000 1.217 632 D CA -0.147 53.842 54.000 -0.019 0.000 0.897 632 D CB 0.842 41.642 40.800 0.001 0.000 1.132 632 D HN 0.272 nan 8.370 nan 0.000 0.493 633 K N 3.273 123.682 120.400 0.014 0.000 2.107 633 K HA -0.236 4.084 4.320 0.000 0.000 0.211 633 K C 1.041 177.663 176.600 0.038 0.000 1.049 633 K CA 1.563 57.863 56.287 0.023 0.000 0.927 633 K CB -0.455 32.057 32.500 0.020 0.000 0.714 633 K HN 0.522 nan 8.250 nan 0.000 0.452 634 D N 1.077 121.512 120.400 0.057 0.000 2.081 634 D HA -0.099 4.541 4.640 0.000 0.000 0.194 634 D C 2.103 178.490 176.300 0.145 0.000 0.986 634 D CA 1.061 55.110 54.000 0.082 0.000 0.837 634 D CB -0.209 40.674 40.800 0.137 0.000 0.985 634 D HN -0.002 nan 8.370 nan 0.000 0.448 635 I N 1.426 122.128 120.570 0.220 0.000 2.091 635 I HA -0.326 3.844 4.170 0.000 0.000 0.240 635 I C 2.418 178.635 176.117 0.167 0.000 1.046 635 I CA 1.492 62.947 61.300 0.259 0.000 1.306 635 I CB -1.503 36.576 38.000 0.131 0.000 1.018 635 I HN 0.240 nan 8.210 nan 0.000 0.404 636 R N 2.061 122.618 120.500 0.096 0.000 2.204 636 R HA -0.218 4.122 4.340 0.000 0.000 0.253 636 R C 1.734 178.067 176.300 0.056 0.000 1.172 636 R CA 1.768 57.912 56.100 0.074 0.000 0.994 636 R CB -0.709 29.624 30.300 0.054 0.000 0.874 636 R HN 0.405 nan 8.270 nan 0.000 0.462 637 K N 1.184 121.618 120.400 0.057 0.000 2.555 637 K HA 0.025 4.345 4.320 0.000 0.000 0.193 637 K C 1.655 178.274 176.600 0.033 0.000 1.032 637 K CA 1.116 57.421 56.287 0.030 0.000 1.004 637 K CB 0.011 32.513 32.500 0.003 0.000 0.804 637 K HN 0.564 nan 8.250 nan 0.000 0.496 638 I N -2.289 118.322 120.570 0.068 0.000 3.974 638 I HA 0.177 4.347 4.170 0.000 0.000 0.334 638 I C -0.782 175.355 176.117 0.034 0.000 1.437 638 I CA -0.366 60.977 61.300 0.072 0.000 1.113 638 I CB 0.488 38.588 38.000 0.166 0.000 1.063 638 I HN -0.190 nan 8.210 nan 0.000 0.400 639 L N 1.428 122.652 121.223 0.002 0.000 2.319 639 L HA 0.359 4.699 4.340 0.000 0.000 0.281 639 L C 1.447 178.266 176.870 -0.086 0.000 1.005 639 L CA 0.094 54.893 54.840 -0.068 0.000 0.828 639 L CB 1.198 43.174 42.059 -0.139 0.000 1.227 639 L HN 0.164 nan 8.230 nan 0.000 0.415 640 S N 2.709 118.373 115.700 -0.060 0.000 2.356 640 S HA 0.090 4.560 4.470 0.000 0.000 0.223 640 S C 0.800 175.395 174.600 -0.009 0.000 1.032 640 S CA 1.285 59.483 58.200 -0.003 0.000 1.005 640 S CB 0.302 63.518 63.200 0.028 0.000 0.867 640 S HN 0.927 nan 8.310 nan 0.000 0.449 641 G N -1.651 107.080 108.800 -0.115 0.000 2.427 641 G HA2 0.513 4.473 3.960 0.000 0.000 0.306 641 G HA3 0.513 4.473 3.960 0.000 0.000 0.306 641 G C -2.098 172.628 174.900 -0.289 0.000 1.280 641 G CA -0.726 44.284 45.100 -0.149 0.000 0.837 641 G HN 0.199 nan 8.290 nan 0.000 0.482 642 Y N -1.040 119.316 120.300 0.094 0.000 2.570 642 Y HA 0.781 5.331 4.550 0.000 0.000 0.345 642 Y C 0.235 176.198 175.900 0.105 0.000 1.014 642 Y CA -0.899 57.260 58.100 0.098 0.000 1.063 642 Y CB 2.340 40.842 38.460 0.069 0.000 1.272 642 Y HN 0.390 nan 8.280 nan 0.000 0.477 643 I N 2.191 122.952 120.570 0.317 0.000 2.466 643 I HA 0.467 4.637 4.170 0.000 0.000 0.289 643 I C -1.330 174.831 176.117 0.074 0.000 1.026 643 I CA -0.989 60.429 61.300 0.196 0.000 1.078 643 I CB 1.778 39.931 38.000 0.255 0.000 1.249 643 I HN 0.187 nan 8.210 nan 0.000 0.429 644 V N 6.109 126.057 119.914 0.057 0.000 2.350 644 V HA 0.386 4.506 4.120 0.000 0.000 0.285 644 V C -0.161 175.882 176.094 -0.084 0.000 1.014 644 V CA -0.515 61.772 62.300 -0.023 0.000 0.831 644 V CB 1.257 33.141 31.823 0.102 0.000 1.000 644 V HN 0.863 nan 8.190 nan 0.000 0.433 645 E N 5.426 125.521 120.200 -0.174 0.000 2.404 645 E HA 0.830 5.180 4.350 0.000 0.000 0.264 645 E C -1.302 175.214 176.600 -0.140 0.000 0.946 645 E CA -1.114 55.213 56.400 -0.121 0.000 0.806 645 E CB 2.833 32.483 29.700 -0.083 0.000 1.334 645 E HN 0.442 nan 8.360 nan 0.000 0.429 646 I N 0.717 121.226 120.570 -0.101 0.000 2.478 646 I HA 0.259 4.429 4.170 0.000 0.000 0.287 646 I C -0.788 175.241 176.117 -0.147 0.000 1.042 646 I CA -0.681 60.553 61.300 -0.110 0.000 1.067 646 I CB 2.048 40.008 38.000 -0.067 0.000 1.233 646 I HN 0.620 nan 8.210 nan 0.000 0.431 647 E N 5.751 125.856 120.200 -0.159 0.000 2.174 647 E HA 0.135 4.485 4.350 0.000 0.000 0.282 647 E C -0.824 175.572 176.600 -0.340 0.000 0.992 647 E CA -0.579 55.711 56.400 -0.183 0.000 0.803 647 E CB 1.324 30.966 29.700 -0.098 0.000 1.090 647 E HN 0.495 nan 8.360 nan 0.000 0.396 648 D N 1.926 122.074 120.400 -0.420 0.000 2.371 648 D HA -0.049 4.591 4.640 0.000 0.000 0.242 648 D C 1.023 177.171 176.300 -0.253 0.000 1.218 648 D CA 0.299 53.936 54.000 -0.605 0.000 0.945 648 D CB 1.346 41.905 40.800 -0.402 0.000 1.137 648 D HN 0.614 nan 8.370 nan 0.000 0.464 649 T N -1.144 113.348 114.554 -0.103 0.000 3.025 649 T HA -0.140 4.210 4.350 0.000 0.000 0.270 649 T C 1.364 176.060 174.700 -0.007 0.000 1.126 649 T CA 1.159 63.273 62.100 0.022 0.000 1.105 649 T CB 0.092 69.025 68.868 0.109 0.000 0.884 649 T HN 0.553 nan 8.240 nan 0.000 0.522 650 E N 0.996 121.174 120.200 -0.036 0.000 2.372 650 E HA 0.341 4.691 4.350 0.000 0.000 0.201 650 E C 0.787 177.364 176.600 -0.038 0.000 0.938 650 E CA 0.341 56.725 56.400 -0.026 0.000 0.944 650 E CB 0.403 30.092 29.700 -0.018 0.000 0.937 650 E HN 0.579 nan 8.360 nan 0.000 0.495 651 G N 1.677 110.438 108.800 -0.065 0.000 2.327 651 G HA2 0.027 3.987 3.960 0.000 0.000 0.234 651 G HA3 0.027 3.987 3.960 0.000 0.000 0.234 651 G C -0.837 174.025 174.900 -0.065 0.000 1.884 651 G CA -0.524 44.542 45.100 -0.058 0.000 1.132 651 G HN 0.065 nan 8.290 nan 0.000 0.633 652 L N 0.476 121.638 121.223 -0.101 0.000 2.313 652 L HA 0.776 5.116 4.340 0.000 0.000 0.268 652 L C -0.062 176.765 176.870 -0.072 0.000 1.010 652 L CA -1.201 53.585 54.840 -0.091 0.000 0.814 652 L CB 1.892 43.871 42.059 -0.134 0.000 1.304 652 L HN 0.037 nan 8.230 nan 0.000 0.441 653 K N 1.953 122.326 120.400 -0.044 0.000 2.753 653 K HA 0.293 4.613 4.320 0.000 0.000 0.185 653 K C -1.125 175.467 176.600 -0.014 0.000 1.071 653 K CA -0.150 56.127 56.287 -0.018 0.000 0.999 653 K CB 1.367 33.873 32.500 0.011 0.000 1.244 653 K HN 0.477 nan 8.250 nan 0.000 0.594 654 E N 1.804 121.986 120.200 -0.031 0.000 2.109 654 E HA 0.271 4.621 4.350 0.000 0.000 0.278 654 E C -0.819 175.774 176.600 -0.012 0.000 0.954 654 E CA -0.613 55.779 56.400 -0.014 0.000 0.779 654 E CB 1.234 30.927 29.700 -0.012 0.000 1.093 654 E HN 0.014 nan 8.360 nan 0.000 0.401 655 V N 6.537 126.453 119.914 0.003 0.000 2.398 655 V HA 0.115 4.235 4.120 0.000 0.000 0.286 655 V C 1.410 177.510 176.094 0.010 0.000 1.026 655 V CA -0.595 61.708 62.300 0.004 0.000 0.868 655 V CB 1.167 33.004 31.823 0.023 0.000 0.982 655 V HN 0.782 nan 8.190 nan 0.000 0.443 656 I N 3.451 124.029 120.570 0.012 0.000 2.072 656 I HA -0.111 4.059 4.170 0.000 0.000 0.235 656 I C 1.443 177.581 176.117 0.034 0.000 1.058 656 I CA 1.427 62.747 61.300 0.035 0.000 1.320 656 I CB -0.599 37.432 38.000 0.052 0.000 1.047 656 I HN 0.859 nan 8.210 nan 0.000 0.397 657 N N 2.248 120.971 118.700 0.038 0.000 2.663 657 N HA -0.007 4.733 4.740 0.000 0.000 0.250 657 N C -0.813 174.664 175.510 -0.056 0.000 1.129 657 N CA 0.034 53.067 53.050 -0.028 0.000 0.995 657 N CB 0.509 38.990 38.487 -0.009 0.000 1.324 657 N HN 0.188 nan 8.380 nan 0.000 0.512 658 D N 1.854 122.219 120.400 -0.059 0.000 2.781 658 D HA 0.261 4.901 4.640 0.000 0.000 0.254 658 D C -0.667 175.591 176.300 -0.070 0.000 1.213 658 D CA -0.274 53.703 54.000 -0.039 0.000 0.994 658 D CB 0.196 40.990 40.800 -0.011 0.000 1.019 658 D HN 0.365 nan 8.370 nan 0.000 0.514 659 R N 0.669 121.097 120.500 -0.119 0.000 2.629 659 R HA 0.095 4.435 4.340 0.000 0.000 0.266 659 R C 0.286 176.494 176.300 -0.154 0.000 1.051 659 R CA -0.825 55.174 56.100 -0.168 0.000 0.895 659 R CB 0.653 30.769 30.300 -0.307 0.000 1.246 659 R HN 0.225 nan 8.270 nan 0.000 0.459 660 Y N 0.457 120.735 120.300 -0.037 0.000 2.241 660 Y HA -0.163 4.387 4.550 -0.000 0.000 0.286 660 Y C 0.814 176.696 175.900 -0.031 0.000 1.166 660 Y CA 1.907 60.008 58.100 0.001 0.000 1.203 660 Y CB -0.355 38.125 38.460 0.032 0.000 0.977 660 Y HN 0.618 nan 8.280 nan 0.000 0.529 661 D N -0.687 119.324 120.400 -0.648 0.000 2.427 661 D HA 0.119 4.759 4.640 0.000 0.000 0.224 661 D C 0.489 176.488 176.300 -0.501 0.000 1.157 661 D CA 0.128 53.797 54.000 -0.551 0.000 0.828 661 D CB -0.507 39.890 40.800 -0.671 0.000 0.974 661 D HN 0.481 nan 8.370 nan 0.000 0.498 662 M N 0.424 119.714 119.600 -0.517 0.000 2.778 662 M HA 0.300 4.780 4.480 0.000 0.000 0.359 662 M C 0.519 176.598 176.300 -0.368 0.000 1.216 662 M CA -0.084 54.678 55.300 -0.896 0.000 0.935 662 M CB 0.692 32.697 32.600 -0.991 0.000 1.330 662 M HN 0.060 nan 8.290 nan 0.000 0.516 663 L N -0.611 120.538 121.223 -0.123 0.000 2.298 663 L HA 0.104 4.444 4.340 0.000 0.000 0.209 663 L C 1.438 178.384 176.870 0.127 0.000 1.084 663 L CA 0.144 55.011 54.840 0.045 0.000 0.816 663 L CB -0.262 41.844 42.059 0.078 0.000 0.967 663 L HN 0.419 nan 8.230 nan 0.000 0.460 664 N N 2.243 121.024 118.700 0.135 0.000 2.380 664 N HA -0.049 4.691 4.740 0.000 0.000 0.292 664 N C 0.474 176.103 175.510 0.198 0.000 1.302 664 N CA 0.457 53.602 53.050 0.158 0.000 1.007 664 N CB 0.601 39.166 38.487 0.130 0.000 1.408 664 N HN 0.494 nan 8.380 nan 0.000 0.487 665 I N -0.126 120.530 120.570 0.143 0.000 4.866 665 I HA 0.162 4.332 4.170 0.000 0.000 0.325 665 I C 0.197 176.312 176.117 -0.003 0.000 1.240 665 I CA -0.459 60.878 61.300 0.063 0.000 1.355 665 I CB -0.294 37.759 38.000 0.088 0.000 1.395 665 I HN 0.230 nan 8.210 nan 0.000 0.479 666 S N 2.765 118.535 115.700 0.117 0.000 2.457 666 S HA 0.399 4.869 4.470 0.000 0.000 0.294 666 S C 0.121 174.756 174.600 0.058 0.000 1.201 666 S CA -0.391 57.876 58.200 0.112 0.000 1.112 666 S CB 0.100 63.514 63.200 0.357 0.000 1.018 666 S HN 0.365 nan 8.310 nan 0.000 0.511 667 S N 2.679 118.392 115.700 0.021 0.000 2.690 667 S HA 0.645 5.115 4.470 0.000 0.000 0.291 667 S C -0.628 174.032 174.600 0.101 0.000 1.138 667 S CA -0.831 57.407 58.200 0.063 0.000 1.013 667 S CB 1.078 64.328 63.200 0.084 0.000 1.053 667 S HN 0.755 nan 8.310 nan 0.000 0.539 668 L N 2.489 123.759 121.223 0.077 0.000 2.319 668 L HA 0.473 4.813 4.340 0.000 0.000 0.281 668 L C -0.211 176.685 176.870 0.044 0.000 1.005 668 L CA -0.263 54.616 54.840 0.065 0.000 0.828 668 L CB 0.846 42.931 42.059 0.042 0.000 1.227 668 L HN 0.557 nan 8.230 nan 0.000 0.415 669 R N 2.139 122.661 120.500 0.036 0.000 2.594 669 R HA 0.123 4.463 4.340 0.000 0.000 0.272 669 R C 0.737 177.030 176.300 -0.012 0.000 1.074 669 R CA -0.004 56.092 56.100 -0.006 0.000 1.105 669 R CB 0.747 31.019 30.300 -0.046 0.000 1.008 669 R HN 0.718 nan 8.270 nan 0.000 0.472 670 Q N 0.902 120.689 119.800 -0.022 0.000 2.488 670 Q HA -0.116 4.224 4.340 0.000 0.000 0.211 670 Q C 0.352 176.339 176.000 -0.023 0.000 0.967 670 Q CA 1.747 57.538 55.803 -0.020 0.000 0.926 670 Q CB 0.015 28.739 28.738 -0.024 0.000 0.992 670 Q HN 0.689 nan 8.270 nan 0.000 0.506 671 D N -0.625 119.757 120.400 -0.030 0.000 2.363 671 D HA 0.097 4.737 4.640 0.000 0.000 0.226 671 D C 0.994 177.280 176.300 -0.023 0.000 1.020 671 D CA 0.610 54.592 54.000 -0.031 0.000 0.892 671 D CB -0.151 40.622 40.800 -0.045 0.000 0.900 671 D HN 0.374 nan 8.370 nan 0.000 0.531 672 G N -0.135 108.655 108.800 -0.016 0.000 2.142 672 G HA2 -0.256 3.704 3.960 0.000 0.000 0.225 672 G HA3 -0.256 3.704 3.960 0.000 0.000 0.225 672 G C -0.258 174.637 174.900 -0.008 0.000 1.015 672 G CA -0.111 44.983 45.100 -0.009 0.000 0.716 672 G HN 0.453 nan 8.290 nan 0.000 0.508 673 K N 0.514 120.911 120.400 -0.006 0.000 2.507 673 K HA 0.496 4.816 4.320 0.000 0.000 0.251 673 K C -0.122 176.496 176.600 0.029 0.000 0.943 673 K CA -0.733 55.554 56.287 -0.000 0.000 0.794 673 K CB 1.783 34.274 32.500 -0.014 0.000 1.188 673 K HN 0.086 nan 8.250 nan 0.000 0.428 674 T N 2.470 117.044 114.554 0.035 0.000 2.916 674 T HA 0.144 4.494 4.350 0.000 0.000 0.303 674 T C -0.737 174.037 174.700 0.124 0.000 1.025 674 T CA 0.258 62.399 62.100 0.069 0.000 1.142 674 T CB 0.008 68.906 68.868 0.051 0.000 0.947 674 T HN 0.299 nan 8.240 nan 0.000 0.544 675 F N 4.115 124.029 119.950 -0.060 0.000 2.518 675 F HA 0.608 5.135 4.527 -0.000 0.000 0.323 675 F C -0.930 174.790 175.800 -0.133 0.000 1.129 675 F CA -1.843 56.091 58.000 -0.109 0.000 0.920 675 F CB 0.641 39.584 39.000 -0.097 0.000 1.160 675 F HN 0.416 nan 8.300 nan 0.000 0.440 676 I N 4.016 124.100 120.570 -0.809 0.000 2.566 676 I HA 0.345 4.515 4.170 0.000 0.000 0.303 676 I C -1.074 174.210 176.117 -1.388 0.000 0.983 676 I CA -0.655 60.120 61.300 -0.875 0.000 1.235 676 I CB 1.755 39.286 38.000 -0.783 0.000 1.386 676 I HN 0.513 nan 8.210 nan 0.000 0.494 677 D N 2.727 122.556 120.400 -0.952 0.000 2.575 677 D HA 0.343 4.983 4.640 0.000 0.000 0.250 677 D C 0.039 176.059 176.300 -0.467 0.000 1.279 677 D CA -0.391 53.138 54.000 -0.785 0.000 0.925 677 D CB 0.911 41.405 40.800 -0.509 0.000 1.261 677 D HN 0.240 nan 8.370 nan 0.000 0.567 678 F N 2.259 122.123 119.950 -0.143 0.000 2.206 678 F HA 0.069 4.596 4.527 0.000 0.000 0.298 678 F C 2.234 178.022 175.800 -0.020 0.000 1.090 678 F CA 0.497 58.467 58.000 -0.051 0.000 1.323 678 F CB -0.337 38.644 39.000 -0.031 0.000 1.028 678 F HN 0.318 nan 8.300 nan 0.000 0.492 679 K N 0.793 121.264 120.400 0.118 0.000 2.074 679 K HA -0.266 4.054 4.320 0.000 0.000 0.209 679 K C 2.069 178.663 176.600 -0.010 0.000 1.048 679 K CA 1.643 57.968 56.287 0.063 0.000 0.926 679 K CB -0.450 32.074 32.500 0.039 0.000 0.713 679 K HN 0.221 nan 8.250 nan 0.000 0.444 680 K N 0.271 120.607 120.400 -0.108 0.000 2.173 680 K HA -0.190 4.130 4.320 0.000 0.000 0.207 680 K C 0.283 176.668 176.600 -0.357 0.000 1.046 680 K CA 1.484 57.604 56.287 -0.278 0.000 0.929 680 K CB 0.000 32.245 32.500 -0.426 0.000 0.720 680 K HN 0.124 nan 8.250 nan 0.000 0.453 681 Y N -0.393 119.917 120.300 0.017 0.000 2.557 681 Y HA 0.234 4.784 4.550 -0.000 0.000 0.352 681 Y C -0.206 175.711 175.900 0.029 0.000 0.918 681 Y CA -0.700 57.410 58.100 0.015 0.000 1.232 681 Y CB 0.514 38.981 38.460 0.011 0.000 1.235 681 Y HN 0.074 nan 8.280 nan 0.000 0.596 682 N N 0.486 119.270 118.700 0.140 0.000 2.228 682 N HA 0.051 4.791 4.740 0.000 0.000 0.237 682 N C -1.280 174.268 175.510 0.062 0.000 1.382 682 N CA 0.132 53.243 53.050 0.102 0.000 0.787 682 N CB 0.389 38.942 38.487 0.109 0.000 1.320 682 N HN 0.137 nan 8.380 nan 0.000 0.507 683 D N 1.753 122.184 120.400 0.051 0.000 2.760 683 D HA -0.181 4.459 4.640 0.000 0.000 0.244 683 D C 0.059 176.369 176.300 0.017 0.000 1.123 683 D CA 1.068 55.084 54.000 0.027 0.000 0.719 683 D CB -0.588 40.225 40.800 0.022 0.000 1.045 683 D HN 0.594 nan 8.370 nan 0.000 0.426 684 K N -2.288 118.117 120.400 0.009 0.000 3.553 684 K HA -0.257 4.063 4.320 0.000 0.000 0.280 684 K C 0.788 177.404 176.600 0.027 0.000 1.061 684 K CA 1.486 57.778 56.287 0.008 0.000 1.101 684 K CB -0.838 31.665 32.500 0.004 0.000 1.421 684 K HN 0.419 nan 8.250 nan 0.000 0.440 685 L N 2.518 123.762 121.223 0.034 0.000 2.350 685 L HA 0.303 4.643 4.340 0.000 0.000 0.275 685 L C -1.591 175.322 176.870 0.072 0.000 1.099 685 L CA -2.212 52.656 54.840 0.046 0.000 0.808 685 L CB 0.447 42.526 42.059 0.034 0.000 1.149 685 L HN -0.078 nan 8.230 nan 0.000 0.442 686 P HA 0.017 nan 4.420 nan 0.000 0.274 686 P C -0.109 177.259 177.300 0.113 0.000 1.264 686 P CA -0.375 62.795 63.100 0.117 0.000 0.795 686 P CB 0.651 32.417 31.700 0.111 0.000 1.064 687 L N -0.974 120.308 121.223 0.098 0.000 2.456 687 L HA 0.002 4.342 4.340 0.000 0.000 0.266 687 L C 0.680 177.632 176.870 0.136 0.000 1.258 687 L CA 0.279 55.150 54.840 0.053 0.000 0.823 687 L CB -0.491 41.509 42.059 -0.098 0.000 1.100 687 L HN 0.399 nan 8.230 nan 0.000 0.531 688 Y N 1.362 121.651 120.300 -0.018 0.000 2.447 688 Y HA 0.434 4.984 4.550 -0.000 0.000 0.325 688 Y C -0.291 175.613 175.900 0.007 0.000 0.976 688 Y CA -0.926 57.174 58.100 0.000 0.000 1.280 688 Y CB 0.630 39.096 38.460 0.011 0.000 1.104 688 Y HN 0.270 nan 8.280 nan 0.000 0.486 689 I N 5.581 125.945 120.570 -0.345 0.000 2.241 689 I HA 0.058 4.228 4.170 0.000 0.000 0.294 689 I C 1.364 177.103 176.117 -0.631 0.000 1.145 689 I CA 0.039 61.121 61.300 -0.362 0.000 1.261 689 I CB 0.750 38.635 38.000 -0.192 0.000 1.475 689 I HN 0.694 nan 8.210 nan 0.000 0.533 690 S N 4.526 119.775 115.700 -0.751 0.000 2.400 690 S HA -0.128 4.342 4.470 0.000 0.000 0.232 690 S C 0.893 175.155 174.600 -0.563 0.000 1.025 690 S CA 1.331 59.136 58.200 -0.658 0.000 0.993 690 S CB -0.026 63.037 63.200 -0.227 0.000 0.808 690 S HN 0.727 nan 8.310 nan 0.000 0.478 691 N N -0.259 117.952 118.700 -0.814 0.000 2.549 691 N HA 0.255 4.995 4.740 0.000 0.000 0.290 691 N C -2.983 172.194 175.510 -0.555 0.000 1.122 691 N CA -1.497 51.070 53.050 -0.805 0.000 0.885 691 N CB 2.021 39.734 38.487 -1.290 0.000 1.455 691 N HN -0.013 nan 8.380 nan 0.000 0.521 692 P HA 0.047 nan 4.420 nan 0.000 0.274 692 P C -0.325 177.000 177.300 0.041 0.000 1.370 692 P CA 0.602 63.648 63.100 -0.090 0.000 0.760 692 P CB -0.020 31.647 31.700 -0.054 0.000 1.308 693 N N -2.174 116.502 118.700 -0.041 0.000 2.159 693 N HA 0.119 4.859 4.740 0.000 0.000 0.217 693 N C 0.454 176.094 175.510 0.216 0.000 1.223 693 N CA -0.249 52.868 53.050 0.111 0.000 0.896 693 N CB 0.086 38.576 38.487 0.005 0.000 1.064 693 N HN 0.230 nan 8.380 nan 0.000 0.518 694 Y N 1.110 121.417 120.300 0.013 0.000 2.219 694 Y HA 0.208 4.758 4.550 -0.000 0.000 0.375 694 Y C 0.559 176.435 175.900 -0.039 0.000 1.333 694 Y CA -0.505 57.581 58.100 -0.024 0.000 1.799 694 Y CB 0.650 39.075 38.460 -0.058 0.000 1.611 694 Y HN -0.359 nan 8.280 nan 0.000 0.635 695 K N 0.748 121.204 120.400 0.093 0.000 2.345 695 K HA 0.429 4.749 4.320 0.000 0.000 0.255 695 K C -1.649 174.913 176.600 -0.065 0.000 0.934 695 K CA -0.692 55.581 56.287 -0.024 0.000 0.801 695 K CB 2.272 34.738 32.500 -0.055 0.000 1.137 695 K HN 0.207 nan 8.250 nan 0.000 0.424 696 V N 3.929 123.782 119.914 -0.103 0.000 2.318 696 V HA 0.186 4.306 4.120 0.000 0.000 0.271 696 V C -0.420 175.592 176.094 -0.136 0.000 1.030 696 V CA -0.895 61.329 62.300 -0.126 0.000 0.844 696 V CB 0.667 32.419 31.823 -0.118 0.000 1.015 696 V HN 0.683 nan 8.190 nan 0.000 0.460 697 N N 3.509 122.098 118.700 -0.185 0.000 2.443 697 N HA 0.649 5.389 4.740 0.000 0.000 0.295 697 N C -0.797 174.504 175.510 -0.347 0.000 1.076 697 N CA -0.272 52.610 53.050 -0.280 0.000 0.919 697 N CB 2.443 40.685 38.487 -0.408 0.000 1.176 697 N HN 0.364 nan 8.380 nan 0.000 0.487 698 V N 2.743 122.492 119.914 -0.275 0.000 2.638 698 V HA 0.442 4.562 4.120 0.000 0.000 0.306 698 V C -1.189 174.853 176.094 -0.088 0.000 1.052 698 V CA -0.718 61.498 62.300 -0.140 0.000 0.885 698 V CB 1.050 32.928 31.823 0.091 0.000 0.999 698 V HN 0.471 nan 8.190 nan 0.000 0.424 699 Y N 1.728 122.135 120.300 0.180 0.000 2.598 699 Y HA 0.868 5.418 4.550 -0.000 0.000 0.340 699 Y C 0.372 176.479 175.900 0.345 0.000 1.038 699 Y CA -1.434 56.773 58.100 0.179 0.000 1.100 699 Y CB 2.046 40.571 38.460 0.108 0.000 1.281 699 Y HN 0.732 nan 8.280 nan 0.000 0.488 700 A N 0.815 123.879 122.820 0.406 0.000 2.340 700 A HA 0.820 5.140 4.320 0.000 0.000 0.331 700 A C -1.546 176.064 177.584 0.042 0.000 1.140 700 A CA -0.717 51.425 52.037 0.176 0.000 0.801 700 A CB 0.970 20.047 19.000 0.128 0.000 1.234 700 A HN 0.483 nan 8.150 nan 0.000 0.469 701 V N 2.637 122.518 119.914 -0.055 0.000 2.349 701 V HA 0.360 4.480 4.120 0.000 0.000 0.284 701 V C 0.537 176.606 176.094 -0.041 0.000 1.014 701 V CA -0.326 61.963 62.300 -0.019 0.000 0.826 701 V CB 1.081 32.917 31.823 0.020 0.000 1.009 701 V HN 1.081 nan 8.190 nan 0.000 0.431 702 T N 1.464 116.001 114.554 -0.028 0.000 2.932 702 T HA 0.165 4.515 4.350 0.000 0.000 0.312 702 T C 1.143 175.834 174.700 -0.014 0.000 1.071 702 T CA -0.317 61.770 62.100 -0.021 0.000 1.128 702 T CB 0.967 69.823 68.868 -0.021 0.000 0.984 702 T HN 0.608 nan 8.240 nan 0.000 0.549 703 K N 1.123 121.518 120.400 -0.008 0.000 2.113 703 K HA -0.196 4.123 4.320 0.000 0.000 0.208 703 K C 2.403 178.994 176.600 -0.015 0.000 1.047 703 K CA 2.066 58.343 56.287 -0.017 0.000 0.928 703 K CB -0.143 32.352 32.500 -0.008 0.000 0.716 703 K HN 0.936 nan 8.250 nan 0.000 0.446 704 E N 0.263 120.467 120.200 0.007 0.000 2.268 704 E HA -0.133 4.217 4.350 0.000 0.000 0.195 704 E C 1.304 177.907 176.600 0.004 0.000 0.995 704 E CA 0.929 57.339 56.400 0.016 0.000 0.836 704 E CB 0.006 29.737 29.700 0.051 0.000 0.763 704 E HN 0.229 nan 8.360 nan 0.000 0.491 705 N N 0.515 119.214 118.700 -0.002 0.000 2.368 705 N HA -0.022 4.718 4.740 0.000 0.000 0.178 705 N C 0.422 175.927 175.510 -0.008 0.000 1.076 705 N CA 0.544 53.591 53.050 -0.005 0.000 0.889 705 N CB 0.582 39.066 38.487 -0.006 0.000 1.040 705 N HN 0.121 nan 8.380 nan 0.000 0.463 706 T N 1.610 116.158 114.554 -0.011 0.000 2.900 706 T HA 0.359 4.709 4.350 0.000 0.000 0.307 706 T C 0.447 175.128 174.700 -0.032 0.000 1.065 706 T CA -0.384 61.716 62.100 -0.000 0.000 1.105 706 T CB 0.264 69.131 68.868 -0.001 0.000 0.979 706 T HN 0.150 nan 8.240 nan 0.000 0.544 707 I N 1.911 122.480 120.570 -0.003 0.000 2.982 707 I HA 0.580 4.750 4.170 0.000 0.000 0.312 707 I C 0.169 176.245 176.117 -0.069 0.000 1.041 707 I CA -1.197 60.066 61.300 -0.062 0.000 1.053 707 I CB 1.806 39.767 38.000 -0.065 0.000 1.248 707 I HN 0.569 nan 8.210 nan 0.000 0.471 708 I N -0.731 119.715 120.570 -0.206 0.000 4.439 708 I HA 0.501 4.671 4.170 0.000 0.000 0.331 708 I C -0.358 175.383 176.117 -0.626 0.000 1.345 708 I CA -0.217 60.955 61.300 -0.214 0.000 1.193 708 I CB -0.879 36.992 38.000 -0.214 0.000 1.221 708 I HN 0.641 nan 8.210 nan 0.000 0.429 709 N N 0.220 118.458 118.700 -0.771 0.000 2.494 709 N HA 0.607 5.347 4.740 0.000 0.000 0.270 709 N C -2.890 172.248 175.510 -0.620 0.000 1.285 709 N CA -1.230 51.307 53.050 -0.854 0.000 0.812 709 N CB 1.688 39.919 38.487 -0.426 0.000 1.557 709 N HN -0.226 nan 8.380 nan 0.000 0.487 710 P HA 0.144 nan 4.420 nan 0.000 0.267 710 P C -0.431 176.815 177.300 -0.091 0.000 1.200 710 P CA 0.082 63.123 63.100 -0.097 0.000 0.772 710 P CB 0.518 32.235 31.700 0.028 0.000 0.855 711 S N 1.427 117.101 115.700 -0.043 0.000 2.641 711 S HA -0.033 4.437 4.470 0.000 0.000 0.251 711 S C 1.554 176.136 174.600 -0.030 0.000 1.332 711 S CA -0.505 57.672 58.200 -0.039 0.000 0.968 711 S CB 0.035 63.224 63.200 -0.017 0.000 0.987 711 S HN 0.492 nan 8.310 nan 0.000 0.587 712 E N 1.571 121.756 120.200 -0.025 0.000 2.113 712 E HA -0.263 4.087 4.350 0.000 0.000 0.210 712 E C 1.610 178.205 176.600 -0.009 0.000 1.040 712 E CA 2.247 58.636 56.400 -0.018 0.000 0.847 712 E CB -0.848 28.844 29.700 -0.014 0.000 0.755 712 E HN 0.718 nan 8.360 nan 0.000 0.459 713 N N -0.492 118.206 118.700 -0.002 0.000 2.132 713 N HA -0.007 4.733 4.740 0.000 0.000 0.188 713 N C 1.377 176.894 175.510 0.012 0.000 1.069 713 N CA 1.459 54.513 53.050 0.006 0.000 0.887 713 N CB -0.559 37.933 38.487 0.008 0.000 1.059 713 N HN 0.180 nan 8.380 nan 0.000 0.453 714 G N -1.833 106.979 108.800 0.020 0.000 5.310 714 G HA2 0.052 4.012 3.960 0.000 0.000 0.203 714 G HA3 0.052 4.012 3.960 0.000 0.000 0.203 714 G C -1.324 173.605 174.900 0.049 0.000 0.800 714 G CA -0.438 44.683 45.100 0.035 0.000 0.754 714 G HN 0.161 nan 8.290 nan 0.000 0.308 715 D N 2.462 122.888 120.400 0.042 0.000 2.429 715 D HA 0.163 4.803 4.640 0.000 0.000 0.253 715 D C 1.529 177.885 176.300 0.093 0.000 1.294 715 D CA 0.501 54.532 54.000 0.051 0.000 1.063 715 D CB 0.870 41.691 40.800 0.035 0.000 1.096 715 D HN 0.317 nan 8.370 nan 0.000 0.516 716 T N -1.479 113.140 114.554 0.109 0.000 3.406 716 T HA 0.202 4.552 4.350 0.000 0.000 0.244 716 T C 0.485 175.239 174.700 0.090 0.000 0.949 716 T CA -0.730 61.472 62.100 0.169 0.000 0.926 716 T CB -0.438 68.497 68.868 0.111 0.000 1.089 716 T HN 0.134 nan 8.240 nan 0.000 0.604 717 S N -0.181 115.570 115.700 0.084 0.000 2.600 717 S HA 0.484 4.954 4.470 0.000 0.000 0.300 717 S C 0.665 175.304 174.600 0.066 0.000 1.087 717 S CA -0.493 57.736 58.200 0.049 0.000 0.965 717 S CB 1.460 64.680 63.200 0.033 0.000 1.089 717 S HN 0.380 nan 8.310 nan 0.000 0.496 718 T N -0.592 113.993 114.554 0.053 0.000 3.658 718 T HA 0.068 4.418 4.350 0.000 0.000 0.250 718 T C 0.920 175.656 174.700 0.060 0.000 1.060 718 T CA 0.288 62.428 62.100 0.067 0.000 0.962 718 T CB -1.106 67.806 68.868 0.073 0.000 1.075 718 T HN 0.634 nan 8.240 nan 0.000 0.610 719 N N 2.410 121.140 118.700 0.049 0.000 2.048 719 N HA 0.041 4.781 4.740 0.000 0.000 0.193 719 N C 1.477 177.003 175.510 0.028 0.000 1.061 719 N CA 1.413 54.484 53.050 0.036 0.000 0.849 719 N CB -0.764 37.741 38.487 0.029 0.000 1.044 719 N HN 0.489 nan 8.380 nan 0.000 0.429 720 G N 0.450 109.265 108.800 0.025 0.000 3.213 720 G HA2 0.435 4.395 3.960 0.000 0.000 0.263 720 G HA3 0.435 4.395 3.960 0.000 0.000 0.263 720 G C -0.589 174.320 174.900 0.014 0.000 0.829 720 G CA -0.204 44.903 45.100 0.013 0.000 1.983 720 G HN 0.308 nan 8.290 nan 0.000 0.616 721 I N -0.248 120.330 120.570 0.015 0.000 2.647 721 I HA 0.297 4.467 4.170 0.000 0.000 0.295 721 I C -0.107 176.004 176.117 -0.010 0.000 1.078 721 I CA -0.976 60.332 61.300 0.014 0.000 1.048 721 I CB 3.066 41.091 38.000 0.041 0.000 1.239 721 I HN 0.042 nan 8.210 nan 0.000 0.421 722 K N 6.791 127.180 120.400 -0.018 0.000 2.222 722 K HA 0.201 4.521 4.320 0.000 0.000 0.243 722 K C 0.008 176.574 176.600 -0.058 0.000 1.160 722 K CA -0.464 55.797 56.287 -0.043 0.000 1.090 722 K CB 0.162 32.642 32.500 -0.033 0.000 1.694 722 K HN 0.445 nan 8.250 nan 0.000 0.361 723 K N 2.089 122.434 120.400 -0.092 0.000 2.136 723 K HA 0.293 4.613 4.320 0.000 0.000 0.237 723 K C -0.090 176.387 176.600 -0.205 0.000 1.048 723 K CA -0.395 55.822 56.287 -0.116 0.000 0.880 723 K CB 0.779 33.189 32.500 -0.150 0.000 1.105 723 K HN 0.204 nan 8.250 nan 0.000 0.507 724 I N 0.725 121.195 120.570 -0.166 0.000 2.619 724 I HA 0.160 4.330 4.170 0.000 0.000 0.292 724 I C -0.536 175.558 176.117 -0.037 0.000 1.100 724 I CA -1.091 60.126 61.300 -0.138 0.000 1.043 724 I CB 2.195 40.164 38.000 -0.053 0.000 1.239 724 I HN 0.536 nan 8.210 nan 0.000 0.420 725 L N 6.100 127.291 121.223 -0.054 0.000 2.600 725 L HA 0.117 4.457 4.340 0.000 0.000 0.278 725 L C 0.207 177.164 176.870 0.145 0.000 1.139 725 L CA 0.397 55.338 54.840 0.169 0.000 0.933 725 L CB 0.255 42.361 42.059 0.078 0.000 1.266 725 L HN 0.619 nan 8.230 nan 0.000 0.471 726 I N 5.340 126.038 120.570 0.212 0.000 3.039 726 I HA 0.183 4.353 4.170 0.000 0.000 0.270 726 I C 0.042 176.274 176.117 0.193 0.000 1.150 726 I CA 0.646 61.980 61.300 0.058 0.000 1.448 726 I CB 0.044 38.003 38.000 -0.068 0.000 1.197 726 I HN 0.394 nan 8.210 nan 0.000 0.450 727 F N -0.208 119.743 119.950 0.002 0.000 2.565 727 F HA 0.657 5.184 4.527 0.000 0.000 0.313 727 F C -0.137 175.648 175.800 -0.025 0.000 1.091 727 F CA -1.122 56.867 58.000 -0.017 0.000 0.915 727 F CB 1.902 40.880 39.000 -0.036 0.000 1.208 727 F HN -0.304 nan 8.300 nan 0.000 0.453 728 S N 5.508 120.875 115.700 -0.555 0.000 2.689 728 S HA 0.376 4.846 4.470 0.000 0.000 0.151 728 S C -1.639 172.647 174.600 -0.524 0.000 1.155 728 S CA -0.692 57.264 58.200 -0.406 0.000 1.144 728 S CB -0.229 62.875 63.200 -0.160 0.000 1.526 728 S HN 0.522 nan 8.310 nan 0.000 0.419 729 K N 2.283 122.264 120.400 -0.699 0.000 2.267 729 K HA 0.556 4.876 4.320 0.000 0.000 0.246 729 K C -0.026 176.384 176.600 -0.316 0.000 0.954 729 K CA -0.984 54.996 56.287 -0.511 0.000 0.824 729 K CB 1.106 33.246 32.500 -0.599 0.000 1.167 729 K HN 0.337 nan 8.250 nan 0.000 0.431 730 K N 0.034 120.250 120.400 -0.306 0.000 2.202 730 K HA 0.085 4.405 4.320 0.000 0.000 0.238 730 K C 1.465 177.942 176.600 -0.205 0.000 1.070 730 K CA 0.115 56.243 56.287 -0.264 0.000 0.859 730 K CB 0.026 32.211 32.500 -0.526 0.000 1.140 730 K HN 0.882 nan 8.250 nan 0.000 0.515 731 G N -0.058 108.703 108.800 -0.066 0.000 2.603 731 G HA2 -0.118 3.842 3.960 0.000 0.000 0.214 731 G HA3 -0.118 3.842 3.960 0.000 0.000 0.214 731 G C 0.975 175.904 174.900 0.050 0.000 1.140 731 G CA 0.248 45.350 45.100 0.004 0.000 0.800 731 G HN 0.582 nan 8.290 nan 0.000 0.533 732 Y N -0.290 119.991 120.300 -0.031 0.000 2.461 732 Y HA 0.477 5.027 4.550 0.000 0.000 0.277 732 Y C 1.291 177.186 175.900 -0.008 0.000 1.182 732 Y CA -0.848 57.238 58.100 -0.023 0.000 1.276 732 Y CB -0.110 38.332 38.460 -0.029 0.000 1.087 732 Y HN 0.214 nan 8.280 nan 0.000 0.519 733 E N 0.347 120.403 120.200 -0.240 0.000 2.569 733 E HA 0.297 4.647 4.350 0.000 0.000 0.205 733 E C 0.515 177.087 176.600 -0.046 0.000 1.006 733 E CA 0.097 56.390 56.400 -0.178 0.000 0.985 733 E CB 0.359 29.878 29.700 -0.302 0.000 1.060 733 E HN 0.554 nan 8.360 nan 0.000 0.460 734 I N -0.878 119.692 120.570 -0.001 0.000 4.274 734 I HA 0.340 4.510 4.170 0.000 0.000 0.246 734 I C 1.052 177.204 176.117 0.059 0.000 1.052 734 I CA -0.201 61.133 61.300 0.056 0.000 1.840 734 I CB 0.691 38.735 38.000 0.074 0.000 1.576 734 I HN 0.027 nan 8.210 nan 0.000 0.451 735 G N 0.000 108.833 108.800 0.054 0.000 5.446 735 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 735 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 735 G CA 0.000 45.131 45.100 0.051 0.000 0.502 735 G HN 0.000 nan 8.290 nan 0.000 0.925