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_J 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 0.019 31.813 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 -0.683 176.589 177.300 -0.048 0.000 1.215 176 P CA 0.164 63.244 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 0.557 41.311 40.800 -0.077 0.000 1.334 177 D HN 0.045 nan 8.370 nan 0.000 0.535 178 R N 0.672 121.165 120.500 -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 57.838 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 0.441 54.496 54.000 0.092 0.000 0.876 179 D CB -0.345 40.501 40.800 0.077 0.000 0.927 179 D HN 0.093 nan 8.370 nan 0.000 0.519 180 N N 0.141 118.879 118.700 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 -1.339 37.204 38.487 0.094 0.000 1.119 180 N HN 0.511 nan 8.380 nan 0.000 0.561 181 D N -2.467 117.940 120.400 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 -0.493 108.132 108.800 -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 -0.648 0.000 1.010 182 G CA -0.125 44.640 45.100 -0.559 0.000 0.771 182 G HN 0.291 nan 8.290 nan 0.000 0.485 183 I N 3.348 123.599 120.570 -0.532 0.000 2.304 183 I HA 0.304 4.474 4.170 0.000 0.000 0.291 183 I C -2.187 173.733 176.117 -0.328 0.000 1.018 183 I CA -2.132 58.864 61.300 -0.506 0.000 1.260 183 I CB 1.769 39.405 38.000 -0.607 0.000 1.390 183 I HN -0.105 nan 8.210 nan 0.000 0.475 184 P HA -0.004 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 -0.057 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 1.633 121.988 120.400 -0.074 0.000 2.205 185 D HA -0.224 4.416 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 2.424 56.401 54.000 -0.038 0.000 0.848 185 D CB -1.175 39.613 40.800 -0.020 0.000 0.975 185 D HN 0.471 nan 8.370 nan 0.000 0.449 186 S N 1.206 116.902 115.700 -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 1.582 59.794 58.200 0.020 0.000 1.133 186 S CB -1.134 62.074 63.200 0.014 0.000 1.005 186 S HN 0.306 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 3.044 180.045 176.870 0.219 0.000 1.074 187 L CA 2.108 57.010 54.840 0.103 0.000 0.753 187 L CB -0.827 41.196 42.059 -0.060 0.000 0.888 187 L HN 0.383 nan 8.230 nan 0.000 0.432 188 E N -0.373 119.846 120.200 0.031 0.000 2.208 188 E HA -0.239 4.111 4.350 0.000 0.000 0.202 188 E C 1.863 178.581 176.600 0.198 0.000 1.014 188 E CA 1.808 58.298 56.400 0.151 0.000 0.819 188 E CB 0.111 29.797 29.700 -0.024 0.000 0.735 188 E HN 0.326 nan 8.360 nan 0.000 0.469 189 V N -0.358 119.627 119.914 0.119 0.000 2.575 189 V HA -0.059 4.061 4.120 0.000 0.000 0.242 189 V C 1.816 177.961 176.094 0.085 0.000 1.045 189 V CA 1.600 63.952 62.300 0.086 0.000 1.065 189 V CB -0.241 31.614 31.823 0.054 0.000 0.717 189 V HN 0.163 nan 8.190 nan 0.000 0.467 190 E N 0.183 120.444 120.200 0.102 0.000 2.250 190 E HA 0.396 4.746 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 0.721 57.178 56.400 0.094 0.000 0.849 190 E CB 0.526 30.283 29.700 0.094 0.000 0.797 190 E HN 0.604 nan 8.360 nan 0.000 0.482 191 G N 0.200 109.095 108.800 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 -1.421 173.631 174.900 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 -2.330 118.016 120.300 0.077 0.000 2.895 192 Y HA 0.888 5.438 4.550 0.000 0.000 0.339 192 Y C -0.445 175.533 175.900 0.131 0.000 1.363 192 Y CA -0.695 57.493 58.100 0.146 0.000 1.085 192 Y CB 1.249 39.767 38.460 0.098 0.000 1.500 192 Y HN 1.464 nan 8.280 nan 0.000 0.442 193 T N 0.345 115.127 114.554 0.381 0.000 2.907 193 T HA 0.537 4.887 4.350 0.000 0.000 0.344 193 T C -2.270 172.619 174.700 0.316 0.000 1.675 193 T CA -0.577 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 0.869 nan 8.240 nan 0.000 0.487 194 V N 3.690 123.802 119.914 0.331 0.000 2.539 194 V HA 0.747 4.867 4.120 0.000 0.000 0.292 194 V C -0.129 176.076 176.094 0.185 0.000 1.045 194 V CA -0.302 62.146 62.300 0.246 0.000 0.945 194 V CB 1.640 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 1.033 121.025 119.914 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 3.834 124.322 120.400 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 0.328 56.728 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 0.574 119.325 118.700 0.086 0.000 2.020 198 N HA -0.109 4.631 4.740 0.000 0.000 0.191 198 N C 1.264 176.792 175.510 0.030 0.000 1.089 198 N CA 1.376 54.458 53.050 0.053 0.000 0.879 198 N CB -0.131 38.384 38.487 0.045 0.000 1.057 198 N HN 0.224 nan 8.380 nan 0.000 0.428 199 K N 0.294 120.698 120.400 0.007 0.000 2.402 199 K HA 0.218 4.538 4.320 0.000 0.000 0.204 199 K C 0.024 176.604 176.600 -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 -0.000 0.000 0.888 199 K HN 0.123 nan 8.250 nan 0.000 0.546 200 R N 0.842 121.298 120.500 -0.074 0.000 2.543 200 R HA 0.284 4.624 4.340 0.000 0.000 0.268 200 R C 0.345 176.525 176.300 -0.201 0.000 1.067 200 R CA -0.170 55.829 56.100 -0.169 0.000 1.142 200 R CB 0.229 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 -0.744 173.823 174.700 -0.222 0.000 0.990 201 T CA -0.633 61.384 62.100 -0.139 0.000 0.960 201 T CB 0.387 69.239 68.868 -0.026 0.000 0.939 201 T HN 0.177 nan 8.240 nan 0.000 0.439 202 F N 2.669 122.671 119.950 0.086 0.000 2.443 202 F HA 0.575 5.102 4.527 0.000 0.000 0.335 202 F C -0.120 175.739 175.800 0.098 0.000 1.104 202 F CA -1.751 56.299 58.000 0.084 0.000 1.013 202 F CB 1.889 40.937 39.000 0.080 0.000 1.136 202 F HN 0.510 nan 8.300 nan 0.000 0.470 203 L N 3.805 125.215 121.223 0.312 0.000 2.270 203 L HA 0.484 4.824 4.340 0.000 0.000 0.286 203 L C -0.193 176.789 176.870 0.187 0.000 1.059 203 L CA 0.273 55.233 54.840 0.201 0.000 0.839 203 L CB 0.162 42.259 42.059 0.064 0.000 1.221 203 L HN 0.501 nan 8.230 nan 0.000 0.431 204 S N 6.370 122.203 115.700 0.221 0.000 2.648 204 S HA 0.803 5.273 4.470 0.000 0.000 0.305 204 S C -2.737 172.031 174.600 0.279 0.000 1.094 204 S CA -1.563 56.764 58.200 0.213 0.000 0.983 204 S CB 1.577 64.922 63.200 0.242 0.000 1.101 204 S HN 0.542 nan 8.310 nan 0.000 0.514 205 P HA 0.105 nan 4.420 nan 0.000 0.276 205 P C -0.425 177.144 177.300 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 2.432 123.830 121.300 0.163 0.000 2.193 206 W HA 0.139 4.799 4.660 0.000 0.000 0.338 206 W C -0.727 175.932 176.519 0.235 0.000 1.310 206 W CA -0.053 57.407 57.345 0.192 0.000 1.243 206 W CB 0.452 29.954 29.460 0.071 0.000 1.165 206 W HN 0.146 nan 8.180 nan 0.000 0.566 207 I N 5.644 125.958 120.570 -0.427 0.000 2.719 207 I HA -0.054 4.116 4.170 0.000 0.000 0.275 207 I C 1.096 176.709 176.117 -0.839 0.000 1.228 207 I CA -0.414 60.551 61.300 -0.558 0.000 1.035 207 I CB 0.616 38.216 38.000 -0.666 0.000 1.286 207 I HN 0.430 nan 8.210 nan 0.000 0.531 208 S N 3.047 118.323 115.700 -0.708 0.000 2.421 208 S HA -0.226 4.244 4.470 0.000 0.000 0.239 208 S C 1.690 176.101 174.600 -0.316 0.000 1.054 208 S CA 1.734 59.674 58.200 -0.435 0.000 1.035 208 S CB -0.072 63.054 63.200 -0.123 0.000 0.840 208 S HN 0.620 nan 8.310 nan 0.000 0.475 209 N N 1.801 120.321 118.700 -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 1.777 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 -1.208 119.167 120.570 -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 1.287 62.412 61.300 -0.292 0.000 1.438 210 I CB -0.409 37.396 38.000 -0.324 0.000 1.085 210 I HN 0.055 nan 8.210 nan 0.000 0.427 211 H N 1.518 120.361 119.070 -0.379 0.000 2.284 211 H HA -0.091 4.465 4.556 0.000 0.000 0.304 211 H C 2.059 177.230 175.328 -0.262 0.000 1.069 211 H CA 1.943 57.733 56.048 -0.429 0.000 1.327 211 H CB -0.543 28.623 29.762 -0.994 0.000 1.387 211 H HN 0.484 nan 8.280 nan 0.000 0.498 212 E N 1.287 121.376 120.200 -0.185 0.000 2.208 212 E HA -0.228 4.122 4.350 0.000 0.000 0.202 212 E C 1.765 178.405 176.600 0.067 0.000 1.014 212 E CA 1.418 57.866 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 2.181 178.807 176.600 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 32.335 32.500 -0.014 0.000 0.721 213 K HN 0.017 nan 8.250 nan 0.000 0.438 214 K N -0.471 119.960 120.400 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 1.216 57.544 56.287 0.070 0.000 0.931 214 K CB -0.104 32.453 32.500 0.096 0.000 0.727 214 K HN 0.580 nan 8.250 nan 0.000 0.458 215 G N 0.230 109.090 108.800 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 -0.214 44.943 45.100 0.096 0.000 0.651 215 G HN 0.083 nan 8.290 nan 0.000 0.511 216 L N 0.518 121.832 121.223 0.151 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 0.887 55.802 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 0.226 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 -0.492 173.486 174.700 -1.202 0.000 1.044 217 T CA -0.792 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 2.586 122.163 120.400 -1.372 0.000 2.171 218 K HA 0.218 4.538 4.320 0.000 0.000 0.274 218 K C -1.064 174.953 176.600 -0.973 0.000 1.110 218 K CA -0.301 55.038 56.287 -1.579 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 4.745 4.550 0.000 0.000 0.331 219 Y C 0.268 175.514 175.900 -1.089 0.000 1.083 219 Y CA -0.269 57.239 58.100 -0.987 0.000 1.206 219 Y CB 1.069 38.837 38.460 -1.154 0.000 1.195 219 Y HN 0.319 nan 8.280 nan 0.000 0.497 220 K N 2.709 122.867 120.400 -0.403 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 1.094 116.894 115.700 0.166 0.000 2.837 221 S HA 0.465 4.935 4.470 0.000 0.000 0.314 221 S C -0.405 174.256 174.600 0.102 0.000 1.098 221 S CA -0.822 57.456 58.200 0.130 0.000 0.903 221 S CB 1.372 64.659 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 -1.849 172.774 174.600 0.039 0.000 1.192 222 S CA -1.955 56.276 58.200 0.053 0.000 1.070 222 S CB 1.077 64.305 63.200 0.048 0.000 1.004 222 S HN 0.568 nan 8.310 nan 0.000 0.493 223 P HA 0.075 nan 4.420 nan 0.000 0.231 223 P C 0.360 177.670 177.300 0.016 0.000 1.168 223 P CA 0.697 63.802 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 -0.359 119.860 120.200 0.030 0.000 2.481 224 E HA 0.128 4.478 4.350 0.000 0.000 0.198 224 E C 0.276 176.913 176.600 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 -0.370 120.074 120.400 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 1.684 34.241 32.500 0.095 0.000 1.155 225 K HN -0.071 nan 8.250 nan 0.000 0.428 226 W N 1.883 123.195 121.300 0.021 0.000 2.381 226 W HA -0.063 4.597 4.660 0.000 0.000 0.321 226 W C 0.867 177.418 176.519 0.053 0.000 1.196 226 W CA 1.406 58.773 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 -0.491 115.382 115.700 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 1.145 64.492 63.200 0.245 0.000 0.981 227 S HN 0.099 nan 8.310 nan 0.000 0.464 228 T N 4.150 118.754 114.554 0.084 0.000 2.849 228 T HA -0.091 4.259 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 1.520 63.666 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 0.372 123.243 122.820 0.085 0.000 1.970 229 A HA 0.219 4.539 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 53.433 52.037 0.068 0.000 0.645 229 A CB -0.104 18.952 19.000 0.094 0.000 0.816 229 A HN 0.360 nan 8.150 nan 0.000 0.447 230 S N -1.471 114.282 115.700 0.088 0.000 1.867 230 S HA -0.140 4.330 4.470 0.000 0.000 0.250 230 S C -0.006 174.640 174.600 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 0.033 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 0.279 4.919 4.640 0.000 0.000 0.240 231 D C -1.341 174.973 176.300 0.024 0.000 1.169 231 D CA -1.105 52.974 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 -0.916 176.114 177.300 -0.450 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 -0.927 0.000 1.103 233 Y N -0.041 120.382 120.300 0.205 0.000 2.326 233 Y HA 0.242 4.792 4.550 0.000 0.000 0.331 233 Y C 1.071 176.930 175.900 -0.068 0.000 0.962 233 Y CA -1.199 56.974 58.100 0.122 0.000 1.167 233 Y CB 1.208 39.695 38.460 0.046 0.000 1.148 233 Y HN -0.148 nan 8.280 nan 0.000 0.463 234 S N 1.023 116.477 115.700 -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 -0.423 57.187 58.200 -0.984 0.000 1.056 234 S CB 0.752 62.887 63.200 -1.774 0.000 0.853 234 S HN 0.695 nan 8.310 nan 0.000 0.505 235 D N 1.497 121.721 120.400 -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 2.021 121.778 119.950 -0.321 0.000 2.051 236 F HA -0.116 4.411 4.527 0.000 0.000 0.296 236 F C 2.196 177.884 175.800 -0.188 0.000 1.122 236 F CA 1.301 59.154 58.000 -0.246 0.000 1.201 236 F CB -0.713 38.148 39.000 -0.232 0.000 0.978 236 F HN -0.093 nan 8.300 nan 0.000 0.472 237 E N 0.242 120.262 120.200 -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 1.922 58.094 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 0.103 120.368 120.400 -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 1.496 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 2.599 64.665 62.300 -0.389 0.000 1.069 239 V CB -1.365 30.184 31.823 -0.456 0.000 0.659 239 V HN 0.468 nan 8.190 nan 0.000 0.455 240 T N -0.606 113.868 114.554 -0.133 0.000 2.857 240 T HA 0.240 4.590 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 2.408 64.431 62.100 -0.128 0.000 1.139 240 T CB -0.504 68.167 68.868 -0.329 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 -0.049 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 0.416 120.592 120.500 -0.539 0.000 3.701 242 R HA 0.675 5.015 4.340 0.000 0.000 0.210 242 R C 0.190 175.777 176.300 -1.189 0.000 1.598 242 R CA 0.203 55.696 56.100 -1.012 0.000 1.427 242 R CB 0.171 29.883 30.300 -0.979 0.000 1.339 242 R HN 0.530 nan 8.270 nan 0.000 0.720 243 I N -0.763 119.400 120.570 -0.679 0.000 3.181 243 I HA 0.169 4.339 4.170 0.000 0.000 0.311 243 I C -1.153 174.880 176.117 -0.141 0.000 1.287 243 I CA -1.093 60.002 61.300 -0.340 0.000 0.958 243 I CB 2.532 40.369 38.000 -0.271 0.000 1.294 243 I HN 0.145 nan 8.210 nan 0.000 0.467 244 D N 3.995 124.396 120.400 0.000 0.000 2.402 244 D HA -0.032 4.608 4.640 0.000 0.000 0.268 244 D C 0.862 177.160 176.300 -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 0.307 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 0.556 56.835 56.287 -0.013 0.000 0.934 245 K CB -0.061 32.442 32.500 0.005 0.000 0.746 245 K HN 0.523 nan 8.250 nan 0.000 0.470 246 N N 0.621 119.344 118.700 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 2.086 121.973 119.914 -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 0.060 62.297 62.300 -0.105 0.000 1.126 247 V CB 0.803 32.438 31.823 -0.313 0.000 0.934 247 V HN 0.155 nan 8.190 nan 0.000 0.487 248 S N 6.859 122.531 115.700 -0.048 0.000 2.559 248 S HA 0.026 4.496 4.470 0.000 0.000 0.282 248 S C -1.373 173.209 174.600 -0.029 0.000 1.336 248 S CA -0.468 57.713 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 1.700 179.012 177.300 0.020 0.000 1.180 249 P CA 0.868 63.971 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 0.459 120.669 120.200 0.017 0.000 2.267 250 E HA -0.179 4.171 4.350 0.000 0.000 0.197 250 E C 1.568 178.178 176.600 0.017 0.000 0.998 250 E CA 1.785 58.194 56.400 0.014 0.000 0.830 250 E CB -1.129 28.551 29.700 -0.032 0.000 0.751 250 E HN 0.171 nan 8.360 nan 0.000 0.491 251 A N 0.919 123.743 122.820 0.007 0.000 2.238 251 A HA 0.111 4.431 4.320 0.000 0.000 0.208 251 A C 2.020 179.614 177.584 0.016 0.000 1.177 251 A CA 0.340 52.390 52.037 0.022 0.000 0.804 251 A CB -0.271 18.744 19.000 0.025 0.000 0.823 251 A HN 0.017 nan 8.150 nan 0.000 0.482 252 R N -0.022 120.483 120.500 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 0.393 56.472 56.100 -0.035 0.000 1.006 252 R CB -0.536 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 1.712 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 0.961 178.399 177.300 0.231 0.000 1.151 254 P CA 1.491 64.628 63.100 0.062 0.000 0.850 254 P CB 0.223 31.867 31.700 -0.095 0.000 0.784 255 L N -2.409 119.118 121.223 0.506 0.000 2.741 255 L HA 0.150 4.490 4.340 0.000 0.000 0.237 255 L C 0.068 176.956 176.870 0.030 0.000 1.178 255 L CA -0.177 54.782 54.840 0.198 0.000 0.973 255 L CB 0.328 42.494 42.059 0.179 0.000 1.255 255 L HN -0.254 nan 8.230 nan 0.000 0.498 256 V N 1.264 121.215 119.914 0.061 0.000 2.284 256 V HA 0.408 4.528 4.120 0.000 0.000 0.274 256 V C 0.754 176.883 176.094 0.059 0.000 1.023 256 V CA -0.865 61.425 62.300 -0.016 0.000 0.808 256 V CB 1.291 33.075 31.823 -0.065 0.000 1.035 256 V HN 0.312 nan 8.190 nan 0.000 0.445 257 A N 4.192 127.040 122.820 0.047 0.000 2.591 257 A HA 0.409 4.729 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 0.814 52.902 52.037 0.086 0.000 0.767 257 A CB 0.101 19.033 19.000 -0.113 0.000 0.942 257 A HN 1.468 nan 8.150 nan 0.000 0.514 258 A N 4.136 127.165 122.820 0.348 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 -0.363 18.802 19.000 0.274 0.000 1.140 258 A HN 1.248 nan 8.150 nan 0.000 0.487 259 Y N -0.101 120.346 120.300 0.245 0.000 2.665 259 Y HA 0.911 5.461 4.550 0.000 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 -1.201 175.865 177.300 -0.390 0.000 1.271 260 P CA -0.530 62.256 63.100 -0.524 0.000 0.841 260 P CB 1.844 33.176 31.700 -0.613 0.000 1.122 261 I N 0.703 121.043 120.570 -0.384 0.000 2.586 261 I HA 0.254 4.424 4.170 0.000 0.000 0.281 261 I C -1.095 174.880 176.117 -0.237 0.000 1.145 261 I CA -0.707 60.460 61.300 -0.223 0.000 1.073 261 I CB 1.904 39.749 38.000 -0.259 0.000 1.238 261 I HN 0.020 nan 8.210 nan 0.000 0.461 262 V N 7.205 126.968 119.914 -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 1.668 33.207 31.823 -0.472 0.000 0.991 262 V HN 0.842 nan 8.190 nan 0.000 0.427 263 H N 4.328 123.368 119.070 -0.051 0.000 2.824 263 H HA 0.863 5.419 4.556 0.000 0.000 0.345 263 H C -1.350 173.978 175.328 -0.000 0.000 1.252 263 H CA -1.134 54.913 56.048 -0.003 0.000 1.246 263 H CB 1.912 31.663 29.762 -0.020 0.000 1.908 263 H HN 0.418 nan 8.280 nan 0.000 0.601 264 V N 1.175 121.204 119.914 0.192 0.000 2.495 264 V HA 0.240 4.360 4.120 0.000 0.000 0.298 264 V C -0.561 175.600 176.094 0.113 0.000 1.031 264 V CA -0.725 61.573 62.300 -0.004 0.000 0.871 264 V CB 1.302 33.031 31.823 -0.157 0.000 0.988 264 V HN 0.876 nan 8.190 nan 0.000 0.432 265 D N 4.214 124.637 120.400 0.037 0.000 2.256 265 D HA 0.399 5.039 4.640 0.000 0.000 0.240 265 D C -0.488 175.830 176.300 0.029 0.000 1.062 265 D CA -0.416 53.646 54.000 0.104 0.000 0.832 265 D CB 1.721 42.637 40.800 0.193 0.000 1.135 265 D HN 0.553 nan 8.370 nan 0.000 0.484 266 M N 4.337 123.954 119.600 0.028 0.000 2.047 266 M HA 0.221 4.701 4.480 0.000 0.000 0.342 266 M C 0.631 176.940 176.300 0.015 0.000 1.058 266 M CA -0.302 55.000 55.300 0.003 0.000 0.991 266 M CB 0.765 33.364 32.600 -0.002 0.000 1.474 266 M HN 0.367 nan 8.290 nan 0.000 0.419 267 E N 2.697 122.902 120.200 0.007 0.000 2.051 267 E HA -0.133 4.217 4.350 0.000 0.000 0.192 267 E C -0.305 176.299 176.600 0.007 0.000 0.991 267 E CA 1.277 57.681 56.400 0.005 0.000 0.799 267 E CB 0.119 29.813 29.700 -0.009 0.000 0.748 267 E HN 0.843 nan 8.360 nan 0.000 0.449 268 N N -0.673 118.028 118.700 0.002 0.000 2.961 268 N HA 0.349 5.089 4.740 0.000 0.000 0.245 268 N C -1.011 174.497 175.510 -0.004 0.000 1.404 268 N CA -0.813 52.239 53.050 0.003 0.000 0.880 268 N CB 0.931 39.417 38.487 -0.002 0.000 1.461 268 N HN 0.052 nan 8.380 nan 0.000 0.510 269 I N -3.060 117.506 120.570 -0.006 0.000 3.206 269 I HA 0.757 4.927 4.170 0.000 0.000 0.313 269 I C -1.125 174.971 176.117 -0.035 0.000 1.103 269 I CA -1.330 59.960 61.300 -0.016 0.000 0.985 269 I CB 2.305 40.299 38.000 -0.011 0.000 1.240 269 I HN 0.595 nan 8.210 nan 0.000 0.464 270 I N 2.698 123.245 120.570 -0.038 0.000 2.611 270 I HA 0.437 4.607 4.170 0.000 0.000 0.287 270 I C -1.782 174.311 176.117 -0.040 0.000 1.184 270 I CA -0.425 60.845 61.300 -0.050 0.000 1.054 270 I CB 1.706 39.686 38.000 -0.034 0.000 1.257 270 I HN 0.548 nan 8.210 nan 0.000 0.435 271 L N 7.049 128.235 121.223 -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 -0.210 54.629 54.840 -0.002 0.000 0.815 271 L CB 1.965 44.022 42.059 -0.003 0.000 1.268 271 L HN 0.730 nan 8.230 nan 0.000 0.428 272 S N 0.859 116.604 115.700 0.075 0.000 2.843 272 S HA 0.564 5.034 4.470 0.000 0.000 0.301 272 S C -1.371 173.281 174.600 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 64.903 63.200 0.029 0.000 1.248 272 S HN 0.561 nan 8.310 nan 0.000 0.555 273 K N 0.804 121.238 120.400 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 3.057 121.787 118.700 0.050 0.000 2.412 274 N HA -0.097 4.643 4.740 0.000 0.000 0.258 274 N C -0.395 175.132 175.510 0.028 0.000 1.236 274 N CA 0.465 53.539 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 0.594 175.192 174.600 -0.003 0.000 1.445 284 S CA -0.212 57.987 58.200 -0.000 0.000 1.084 284 S CB 0.432 63.633 63.200 0.002 0.000 1.175 284 S HN 0.199 nan 8.310 nan 0.000 0.484 285 Q N 0.725 120.523 119.800 -0.004 0.000 2.245 285 Q HA 0.129 4.469 4.340 0.000 0.000 0.250 285 Q C 0.910 176.905 176.000 -0.009 0.000 0.830 285 Q CA 0.338 56.137 55.803 -0.006 0.000 0.950 285 Q CB 0.971 29.706 28.738 -0.005 0.000 1.124 285 Q HN 0.722 nan 8.270 nan 0.000 0.502 286 T N -2.709 111.840 114.554 -0.008 0.000 3.275 286 T HA 0.289 4.639 4.350 0.000 0.000 0.298 286 T C 0.607 175.300 174.700 -0.011 0.000 0.988 286 T CA -0.530 61.564 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 2.764 123.257 120.500 -0.010 0.000 3.130 287 R HA 0.336 4.676 4.340 0.000 0.000 0.348 287 R C -0.117 176.174 176.300 -0.015 0.000 1.241 287 R CA -0.023 56.072 56.100 -0.009 0.000 1.141 287 R CB 0.065 30.363 30.300 -0.002 0.000 1.453 287 R HN 0.677 nan 8.270 nan 0.000 0.590 288 T N -2.305 112.230 114.554 -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 1.947 70.794 68.868 -0.035 0.000 1.129 288 T HN 0.251 nan 8.240 nan 0.000 0.480 289 I N -0.237 120.249 120.570 -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 1.700 39.420 38.000 -0.466 0.000 1.293 289 I HN 0.599 nan 8.210 nan 0.000 0.458 290 S N 6.479 122.098 115.700 -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 0.052 63.217 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 1.094 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 0.240 118.961 118.700 0.035 0.000 2.317 292 N HA 0.270 5.010 4.740 0.000 0.000 0.245 292 N C -0.284 175.259 175.510 0.056 0.000 1.294 292 N CA 0.073 53.145 53.050 0.036 0.000 0.924 292 N CB 0.535 39.043 38.487 0.034 0.000 1.186 292 N HN 0.605 nan 8.380 nan 0.000 0.495 293 T N -3.893 110.688 114.554 0.045 0.000 2.883 293 T HA 0.662 5.012 4.350 0.000 0.000 0.301 293 T C -1.079 173.646 174.700 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 1.199 64.418 63.200 0.032 0.000 0.988 294 S HN 0.864 nan 8.310 nan 0.000 0.470 295 T N 2.758 117.335 114.554 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 -0.814 61.305 62.100 0.032 0.000 1.037 295 T CB 1.387 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 1.191 116.869 115.700 -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 -0.226 0.000 1.142 296 S CA -1.193 56.950 58.200 -0.095 0.000 0.870 296 S CB 1.454 64.621 63.200 -0.056 0.000 1.112 296 S HN 0.672 nan 8.310 nan 0.000 0.466 297 R N 1.701 121.978 120.500 -0.373 0.000 2.458 297 R HA 0.302 4.642 4.340 0.000 0.000 0.303 297 R C 0.447 176.638 176.300 -0.182 0.000 1.013 297 R CA 0.463 56.310 56.100 -0.422 0.000 1.026 297 R CB 0.186 30.243 30.300 -0.406 0.000 0.948 297 R HN 0.866 nan 8.270 nan 0.000 0.417 298 T N 0.379 114.864 114.554 -0.115 0.000 2.934 298 T HA 0.172 4.522 4.350 0.000 0.000 0.283 298 T C -0.115 174.621 174.700 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 0.732 nan 8.240 nan 0.000 0.505 299 H N 1.065 120.099 119.070 -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 1.031 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 -0.087 4.263 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 0.570 62.659 62.100 -0.019 0.000 1.224 300 T CB 0.229 69.085 68.868 -0.021 0.000 1.029 300 T HN 0.369 nan 8.240 nan 0.000 0.475 301 S N 2.377 118.104 115.700 0.045 0.000 2.690 301 S HA 0.333 4.803 4.470 0.000 0.000 0.291 301 S C 0.349 174.975 174.600 0.043 0.000 1.138 301 S CA -0.957 57.291 58.200 0.081 0.000 1.013 301 S CB 0.829 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 0.554 120.771 120.200 0.028 0.000 2.468 302 E HA 0.057 4.407 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 0.346 30.060 29.700 0.022 0.000 0.980 302 E HN 0.509 nan 8.360 nan 0.000 0.467 303 V N -0.911 118.998 119.914 -0.009 0.000 3.815 303 V HA 0.012 4.132 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 0.122 62.411 62.300 -0.018 0.000 0.912 303 V CB -0.033 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 0.304 119.358 119.070 -0.027 0.000 2.716 304 H HA 0.467 5.023 4.556 0.000 0.000 0.327 304 H C 1.313 176.632 175.328 -0.015 0.000 1.135 304 H CA 0.341 56.380 56.048 -0.015 0.000 1.611 304 H CB -0.063 29.691 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 0.150 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 -0.507 174.417 174.900 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 -0.596 118.112 118.700 0.013 0.000 2.393 306 N HA 0.241 4.981 4.740 0.000 0.000 0.256 306 N C 0.017 175.502 175.510 -0.042 0.000 1.449 306 N CA 0.029 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 0.822 123.594 122.820 -0.080 0.000 2.331 307 A HA 0.376 4.696 4.320 0.000 0.000 0.283 307 A C 0.279 177.807 177.584 -0.092 0.000 1.142 307 A CA -0.347 51.627 52.037 -0.106 0.000 0.812 307 A CB 0.361 19.266 19.000 -0.157 0.000 1.074 307 A HN 0.296 nan 8.150 nan 0.000 0.497 308 E N 1.721 121.885 120.200 -0.060 0.000 1.774 308 E HA 0.233 4.583 4.350 0.000 0.000 0.265 308 E C -0.069 176.523 176.600 -0.014 0.000 1.207 308 E CA -0.251 56.133 56.400 -0.027 0.000 1.054 308 E CB -0.242 29.451 29.700 -0.012 0.000 1.074 308 E HN 0.516 nan 8.360 nan 0.000 0.433 309 V N 0.351 120.238 119.914 -0.045 0.000 2.539 309 V HA 0.209 4.329 4.120 0.000 0.000 0.292 309 V C 0.563 176.706 176.094 0.082 0.000 1.045 309 V CA -1.170 61.119 62.300 -0.018 0.000 0.945 309 V CB 0.968 32.604 31.823 -0.311 0.000 0.993 309 V HN 0.516 nan 8.190 nan 0.000 0.464 310 H N 3.471 122.564 119.070 0.037 0.000 2.948 310 H HA 0.255 4.811 4.556 0.000 0.000 0.351 310 H C 1.160 176.566 175.328 0.130 0.000 1.079 310 H CA -0.035 56.055 56.048 0.070 0.000 1.407 310 H CB 0.778 30.576 29.762 0.059 0.000 1.373 310 H HN 0.955 nan 8.280 nan 0.000 0.605 311 A N 2.856 125.761 122.820 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 53.284 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 -1.786 113.912 115.700 -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 62.900 63.200 0.104 0.000 0.780 312 S HN 0.681 nan 8.310 nan 0.000 0.514 313 F N 1.337 121.075 119.950 -0.354 0.000 2.293 313 F HA 0.109 4.636 4.527 0.000 0.000 0.300 313 F C 0.569 176.109 175.800 -0.434 0.000 1.086 313 F CA 0.916 58.666 58.000 -0.417 0.000 1.375 313 F CB -0.071 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 0.554 120.460 119.950 -0.073 0.000 2.819 314 F HA 0.197 4.724 4.527 0.000 0.000 0.294 314 F C 0.380 176.117 175.800 -0.105 0.000 1.166 314 F CA -0.640 57.298 58.000 -0.104 0.000 1.374 314 F CB -0.528 38.476 39.000 0.006 0.000 0.956 314 F HN -0.177 nan 8.300 nan 0.000 0.509 315 D N -0.245 120.127 120.400 -0.046 0.000 2.569 315 D HA 0.412 5.052 4.640 0.000 0.000 0.266 315 D C 0.215 176.467 176.300 -0.081 0.000 1.164 315 D CA -0.413 53.571 54.000 -0.028 0.000 1.071 315 D CB 1.793 42.582 40.800 -0.018 0.000 1.183 315 D HN -0.113 nan 8.370 nan 0.000 0.613 316 I N 0.488 121.026 120.570 -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 0.038 61.300 61.300 -0.063 0.000 1.308 316 I CB 1.012 38.990 38.000 -0.036 0.000 1.400 316 I HN 0.674 nan 8.210 nan 0.000 0.488 317 G N 4.573 113.319 108.800 -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 45.369 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 0.266 115.926 115.700 -0.068 0.000 2.443 319 S HA -0.253 4.217 4.470 0.000 0.000 0.241 319 S C 1.251 175.703 174.600 -0.247 0.000 1.257 319 S CA 1.245 59.407 58.200 -0.064 0.000 1.628 319 S CB -1.155 62.006 63.200 -0.064 0.000 2.116 319 S HN 0.838 nan 8.310 nan 0.000 0.638 320 V N 3.728 123.395 119.914 -0.412 0.000 2.106 320 V HA 0.022 4.142 4.120 0.000 0.000 0.235 320 V C 1.554 177.491 176.094 -0.262 0.000 1.454 320 V CA 0.922 62.903 62.300 -0.531 0.000 1.458 320 V CB -0.488 31.066 31.823 -0.448 0.000 1.506 320 V HN 0.761 nan 8.190 nan 0.000 0.498 321 S N 2.236 117.845 115.700 -0.152 0.000 2.537 321 S HA 0.002 4.472 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 62.778 63.200 0.004 0.000 0.759 321 S HN 1.683 nan 8.310 nan 0.000 0.531 322 A N 0.494 123.218 122.820 -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 0.957 52.877 52.037 -0.195 0.000 0.757 322 A CB -2.127 16.766 19.000 -0.180 0.000 1.072 322 A HN 2.100 nan 8.150 nan 0.000 0.413 323 G N -1.677 106.989 108.800 -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 0.140 174.889 174.900 -0.251 0.000 1.451 323 G CA 0.812 45.715 45.100 -0.328 0.000 0.978 323 G HN 2.257 nan 8.290 nan 0.000 0.771 324 F N 1.229 121.141 119.950 -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 -0.047 0.000 1.106 324 F CA -0.839 57.059 58.000 -0.170 0.000 0.911 324 F CB 1.788 40.557 39.000 -0.384 0.000 1.190 324 F HN 0.888 nan 8.300 nan 0.000 0.448 325 S N 1.145 116.942 115.700 0.162 0.000 2.697 325 S HA 0.522 4.992 4.470 0.000 0.000 0.289 325 S C -1.185 173.500 174.600 0.141 0.000 1.149 325 S CA -1.245 57.044 58.200 0.148 0.000 0.850 325 S CB 1.385 64.625 63.200 0.067 0.000 1.151 325 S HN 0.623 nan 8.310 nan 0.000 0.491 326 N N 1.528 120.304 118.700 0.126 0.000 2.411 326 N HA 0.362 5.102 4.740 0.000 0.000 0.261 326 N C -0.342 175.225 175.510 0.096 0.000 1.248 326 N CA 0.768 53.890 53.050 0.121 0.000 0.885 326 N CB 0.810 39.357 38.487 0.100 0.000 1.062 326 N HN 0.726 nan 8.380 nan 0.000 0.471 327 S N 2.147 117.912 115.700 0.108 0.000 2.758 327 S HA 0.068 4.538 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 0.178 63.419 63.200 0.068 0.000 1.211 327 S HN 0.531 nan 8.310 nan 0.000 0.462 328 N N 1.733 120.496 118.700 0.104 0.000 2.372 328 N HA 0.615 5.355 4.740 0.000 0.000 0.291 328 N C -1.458 174.096 175.510 0.074 0.000 1.024 328 N CA -0.391 52.721 53.050 0.103 0.000 0.873 328 N CB 1.802 40.374 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 0.480 4.950 4.470 0.000 0.000 0.277 329 S C -1.114 173.462 174.600 -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 63.517 63.200 0.012 0.000 1.051 329 S HN 0.487 nan 8.310 nan 0.000 0.484 330 S N 3.115 118.790 115.700 -0.041 0.000 2.482 330 S HA 0.710 5.180 4.470 0.000 0.000 0.303 330 S C -0.483 174.091 174.600 -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 -0.083 0.000 1.031 330 S HN 0.550 nan 8.310 nan 0.000 0.485 331 T N 2.822 117.346 114.554 -0.050 0.000 2.771 331 T HA 0.556 4.906 4.350 0.000 0.000 0.281 331 T C 0.054 174.744 174.700 -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 1.521 121.431 119.914 -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 5.619 128.445 122.820 0.009 0.000 2.343 333 A HA 0.859 5.179 4.320 0.000 0.000 0.316 333 A C -0.447 177.161 177.584 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 19.833 19.000 -0.006 0.000 1.213 333 A HN 0.899 nan 8.150 nan 0.000 0.456 334 I N 1.645 122.252 120.570 0.063 0.000 2.396 334 I HA 0.171 4.341 4.170 0.000 0.000 0.292 334 I C 0.060 176.292 176.117 0.191 0.000 0.999 334 I CA -0.747 60.632 61.300 0.131 0.000 1.310 334 I CB 1.204 39.322 38.000 0.197 0.000 1.404 334 I HN 0.598 nan 8.210 nan 0.000 0.496 335 D N 5.843 126.371 120.400 0.212 0.000 2.472 335 D HA -0.099 4.541 4.640 0.000 0.000 0.248 335 D C 1.180 177.724 176.300 0.407 0.000 1.174 335 D CA 0.266 54.436 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 1.530 120.725 119.070 0.209 0.000 2.544 336 H HA 0.113 4.669 4.556 0.000 0.000 0.269 336 H C 0.680 176.189 175.328 0.301 0.000 0.970 336 H CA -0.333 55.882 56.048 0.277 0.000 1.219 336 H CB -0.320 29.564 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 -0.063 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 1.826 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 1.374 117.099 115.700 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 0.699 121.924 121.223 0.003 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 54.730 54.840 0.001 0.000 1.836 340 L CB -0.452 41.604 42.059 -0.005 0.000 2.626 340 L HN 0.291 nan 8.230 nan 0.000 0.549 341 A N -0.016 122.813 122.820 0.014 0.000 2.961 341 A HA 0.119 4.439 4.320 0.000 0.000 0.170 341 A C 1.282 178.888 177.584 0.036 0.000 1.374 341 A CA 0.876 52.926 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 0.268 109.086 108.800 0.030 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 0.380 120.603 120.200 0.038 0.000 2.641 343 E HA 0.130 4.480 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 0.304 56.733 56.400 0.050 0.000 0.971 343 E CB 0.580 30.306 29.700 0.043 0.000 0.967 343 E HN 0.219 nan 8.360 nan 0.000 0.464 344 R N 0.938 121.498 120.500 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 0.654 175.549 174.700 0.325 0.000 0.923 345 T CA 0.532 62.770 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 2.234 123.605 121.300 0.118 0.000 2.304 346 W HA -0.117 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 -1.226 28.405 29.460 0.285 0.000 1.150 346 W HN 0.948 nan 8.180 nan 0.000 0.494 347 A N 0.244 123.207 122.820 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 54.308 52.037 -0.016 0.000 0.645 347 A CB -1.058 17.942 19.000 -0.001 0.000 0.842 347 A HN 0.257 nan 8.150 nan 0.000 0.451 348 E N -0.541 119.698 120.200 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 1.612 58.042 56.400 0.051 0.000 0.810 348 E CB -0.848 28.886 29.700 0.057 0.000 0.742 348 E HN 0.680 nan 8.360 nan 0.000 0.466 349 T N 0.861 115.454 114.554 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 1.276 63.400 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 -0.388 119.223 119.600 0.019 0.000 2.615 350 M HA 0.314 4.794 4.480 0.000 0.000 0.262 350 M C 1.318 177.620 176.300 0.003 0.000 1.198 350 M CA 0.436 55.742 55.300 0.010 0.000 1.165 350 M CB 0.760 33.374 32.600 0.022 0.000 1.310 350 M HN 0.323 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 -0.717 174.177 174.900 -0.009 0.000 1.135 351 G CA -0.604 44.495 45.100 -0.001 0.000 0.975 351 G HN 0.289 nan 8.290 nan 0.000 0.511 352 L N 0.693 121.910 121.223 -0.011 0.000 2.322 352 L HA 0.653 4.993 4.340 0.000 0.000 0.281 352 L C -0.118 176.775 176.870 0.039 0.000 1.014 352 L CA -1.120 53.726 54.840 0.009 0.000 0.815 352 L CB 1.660 43.680 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 52.238 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 0.637 114.698 114.554 -0.821 0.000 2.837 354 T HA -0.207 4.143 4.350 0.000 0.000 0.266 354 T C 1.291 175.853 174.700 -0.230 0.000 1.077 354 T CA 1.961 63.719 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 0.382 123.096 122.820 -0.176 0.000 2.423 355 A HA 0.247 4.567 4.320 0.000 0.000 0.246 355 A C 0.422 177.978 177.584 -0.048 0.000 1.278 355 A CA -0.277 51.710 52.037 -0.085 0.000 0.903 355 A CB 0.343 19.301 19.000 -0.071 0.000 0.997 355 A HN 0.286 nan 8.150 nan 0.000 0.510 356 D N -0.094 120.278 120.400 -0.045 0.000 2.449 356 D HA 0.532 5.172 4.640 0.000 0.000 0.250 356 D C -0.396 175.935 176.300 0.051 0.000 1.050 356 D CA 0.245 54.246 54.000 0.001 0.000 1.024 356 D CB 1.806 42.604 40.800 -0.004 0.000 1.218 356 D HN 0.200 nan 8.370 nan 0.000 0.566 357 T N -2.525 112.067 114.554 0.063 0.000 2.928 357 T HA 0.695 5.045 4.350 0.000 0.000 0.296 357 T C -0.705 174.060 174.700 0.108 0.000 1.000 357 T CA -0.924 61.233 62.100 0.095 0.000 0.989 357 T CB 1.507 70.420 68.868 0.075 0.000 1.005 357 T HN 0.366 nan 8.240 nan 0.000 0.442 358 A N 3.879 126.799 122.820 0.167 0.000 2.301 358 A HA 0.783 5.103 4.320 0.000 0.000 0.312 358 A C 0.510 178.192 177.584 0.164 0.000 1.182 358 A CA -1.127 51.032 52.037 0.202 0.000 0.826 358 A CB 0.578 19.819 19.000 0.402 0.000 1.134 358 A HN 1.072 nan 8.150 nan 0.000 0.501 359 R N 1.715 122.287 120.500 0.120 0.000 2.540 359 R HA 0.759 5.099 4.340 0.000 0.000 0.287 359 R C -1.211 175.129 176.300 0.068 0.000 0.980 359 R CA -0.660 55.488 56.100 0.081 0.000 0.966 359 R CB 1.008 31.342 30.300 0.056 0.000 1.106 359 R HN 0.485 nan 8.270 nan 0.000 0.480 360 L N 1.636 122.886 121.223 0.045 0.000 2.330 360 L HA 0.596 4.936 4.340 0.000 0.000 0.271 360 L C -1.213 175.666 176.870 0.014 0.000 1.013 360 L CA -0.532 54.322 54.840 0.023 0.000 0.816 360 L CB 1.933 43.999 42.059 0.012 0.000 1.287 360 L HN 0.920 nan 8.230 nan 0.000 0.435 361 N N 2.260 120.961 118.700 0.003 0.000 2.504 361 N HA 0.815 5.555 4.740 0.000 0.000 0.268 361 N C -2.087 173.418 175.510 -0.008 0.000 1.184 361 N CA 0.148 53.198 53.050 -0.000 0.000 0.875 361 N CB 2.380 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 1.644 124.458 122.820 -0.009 0.000 2.586 362 A HA 0.541 4.861 4.320 0.000 0.000 0.290 362 A C -1.813 175.762 177.584 -0.016 0.000 1.086 362 A CA -0.760 51.269 52.037 -0.013 0.000 0.665 362 A CB 1.087 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 0.678 5.418 4.740 0.000 0.000 0.283 363 N C -0.961 174.534 175.510 -0.026 0.000 1.003 363 N CA -0.087 52.953 53.050 -0.017 0.000 0.892 363 N CB 1.610 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 -1.361 119.183 120.570 -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 -0.075 0.000 1.155 364 I CA -1.198 60.056 61.300 -0.077 0.000 0.977 364 I CB 1.707 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 1.166 121.611 120.500 -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 -0.068 0.000 1.090 365 R CA -0.786 55.317 56.100 0.005 0.000 0.930 365 R CB 0.630 31.020 30.300 0.151 0.000 1.223 365 R HN 0.574 nan 8.270 nan 0.000 0.441 366 Y N 1.014 121.357 120.300 0.070 0.000 2.397 366 Y HA 0.314 4.864 4.550 0.000 0.000 0.335 366 Y C 0.571 176.405 175.900 -0.110 0.000 1.213 366 Y CA 0.019 58.089 58.100 -0.050 0.000 1.391 366 Y CB 1.307 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 3.825 123.619 119.914 -0.199 0.000 2.668 367 V HA 0.376 4.496 4.120 0.000 0.000 0.304 367 V C -1.364 174.438 176.094 -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 53.457 53.050 -0.326 0.000 0.939 368 N CB 1.761 40.081 38.487 -0.279 0.000 1.127 368 N HN 0.802 nan 8.380 nan 0.000 0.509 369 T N 0.831 115.239 114.554 -0.243 0.000 3.067 369 T HA 0.187 4.537 4.350 0.000 0.000 0.257 369 T C 1.151 175.746 174.700 -0.175 0.000 1.105 369 T CA 0.516 62.519 62.100 -0.162 0.000 1.104 369 T CB -0.447 68.385 68.868 -0.060 0.000 0.925 369 T HN 0.416 nan 8.240 nan 0.000 0.498 370 G N 1.052 109.699 108.800 -0.255 0.000 2.268 370 G HA2 0.213 4.173 3.960 0.000 0.000 0.330 370 G HA3 0.213 4.173 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 1.186 46.079 45.100 -0.345 0.000 1.094 370 G HN 0.582 nan 8.290 nan 0.000 0.581 371 T N -4.126 110.297 114.554 -0.218 0.000 3.087 371 T HA 0.624 4.974 4.350 0.000 0.000 0.283 371 T C 0.233 174.928 174.700 -0.009 0.000 0.956 371 T CA 0.844 62.899 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 1.292 nan 8.240 nan 0.000 0.532 372 A N 2.549 125.355 122.820 -0.023 0.000 2.449 372 A HA 0.857 5.177 4.320 0.000 0.000 0.302 372 A C -3.136 174.468 177.584 0.034 0.000 1.048 372 A CA -2.043 50.070 52.037 0.126 0.000 0.708 372 A CB 1.718 20.961 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 -0.049 63.120 63.100 0.115 0.000 0.794 373 P CB 0.986 32.777 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 0.804 177.020 176.117 0.164 0.000 0.985 374 I CA -0.592 60.783 61.300 0.126 0.000 1.221 374 I CB 1.199 39.130 38.000 -0.116 0.000 1.366 374 I HN 0.345 nan 8.210 nan 0.000 0.467 375 Y N 4.033 124.420 120.300 0.144 0.000 2.458 375 Y HA 0.035 4.585 4.550 0.000 0.000 0.254 375 Y C 1.289 177.237 175.900 0.079 0.000 1.120 375 Y CA -0.010 58.154 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 -2.423 116.389 118.700 0.187 0.000 2.842 376 N HA -0.007 4.733 4.740 0.000 0.000 0.345 376 N C -0.287 175.251 175.510 0.046 0.000 0.919 376 N CA -0.021 53.094 53.050 0.110 0.000 1.631 376 N CB 0.321 38.881 38.487 0.122 0.000 0.873 376 N HN -0.210 nan 8.380 nan 0.000 1.548 377 V N 2.194 122.145 119.914 0.061 0.000 2.790 377 V HA 0.018 4.138 4.120 0.000 0.000 0.304 377 V C 0.127 176.196 176.094 -0.043 0.000 1.142 377 V CA 0.302 62.616 62.300 0.022 0.000 1.282 377 V CB -0.336 31.527 31.823 0.068 0.000 0.877 377 V HN 0.300 nan 8.190 nan 0.000 0.504 378 L N 6.991 128.136 121.223 -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 52.718 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 0.059 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 0.073 63.174 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 1.756 116.351 114.554 0.069 0.000 4.098 380 T HA 0.104 4.454 4.350 0.000 0.000 0.291 380 T C 0.542 175.298 174.700 0.092 0.000 1.440 380 T CA -0.066 62.077 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 2.635 117.269 114.554 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 61.529 62.100 0.117 0.000 1.139 381 T CB 0.188 69.145 68.868 0.150 0.000 0.920 381 T HN 0.491 nan 8.240 nan 0.000 0.537 382 S N 5.288 121.021 115.700 0.055 0.000 2.501 382 S HA 0.557 5.027 4.470 0.000 0.000 0.301 382 S C -0.405 174.210 174.600 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 3.893 125.125 121.223 0.017 0.000 2.255 383 L HA 0.541 4.881 4.340 0.000 0.000 0.289 383 L C -1.078 175.796 176.870 0.007 0.000 1.046 383 L CA -0.594 54.251 54.840 0.008 0.000 0.816 383 L CB 0.660 42.720 42.059 0.002 0.000 1.197 383 L HN 0.634 nan 8.230 nan 0.000 0.427 384 V N 5.198 125.114 119.914 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 33.863 31.823 0.002 0.000 1.041 384 V HN 0.580 nan 8.190 nan 0.000 0.459 385 L N 2.879 124.097 121.223 -0.009 0.000 2.406 385 L HA 0.876 5.216 4.340 0.000 0.000 0.272 385 L C 0.320 177.179 176.870 -0.019 0.000 0.980 385 L CA 1.246 56.076 54.840 -0.017 0.000 0.831 385 L CB 0.771 42.819 42.059 -0.019 0.000 1.253 385 L HN 0.999 nan 8.230 nan 0.000 0.406 386 G N 4.698 113.482 108.800 -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 0.680 175.567 174.900 -0.023 0.000 1.326 386 G CA 0.455 45.539 45.100 -0.028 0.000 0.983 386 G HN 0.653 nan 8.290 nan 0.000 0.555 387 K N 0.873 121.261 120.400 -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 0.549 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 -1.060 117.635 118.700 -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 0.099 38.582 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 -0.349 175.653 176.000 0.005 0.000 1.273 389 Q CA 0.155 55.960 55.803 0.003 0.000 0.898 389 Q CB -0.120 28.620 28.738 0.003 0.000 1.545 389 Q HN 0.393 nan 8.270 nan 0.000 0.538 390 T N -0.259 114.299 114.554 0.008 0.000 2.771 390 T HA 0.122 4.472 4.350 0.000 0.000 0.277 390 T C 1.160 175.867 174.700 0.013 0.000 0.919 390 T CA -0.246 61.860 62.100 0.010 0.000 1.163 390 T CB 0.198 69.073 68.868 0.012 0.000 0.876 390 T HN 0.476 nan 8.240 nan 0.000 0.545 391 L N 1.853 123.082 121.223 0.011 0.000 2.156 391 L HA 0.317 4.657 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 0.762 55.610 54.840 0.013 0.000 0.770 391 L CB -0.544 41.519 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 0.550 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 0.238 114.806 114.554 0.022 0.000 2.809 393 T HA 0.647 4.997 4.350 0.000 0.000 0.296 393 T C -0.223 174.496 174.700 0.033 0.000 1.015 393 T CA -0.348 61.769 62.100 0.028 0.000 0.954 393 T CB -0.067 68.819 68.868 0.029 0.000 0.950 393 T HN 0.977 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 0.076 0.000 1.046 394 I CA -0.596 60.734 61.300 0.050 0.000 1.324 394 I CB 0.838 38.863 38.000 0.042 0.000 1.409 394 I HN 0.622 nan 8.210 nan 0.000 0.494 395 K N 5.551 125.985 120.400 0.056 0.000 3.202 395 K HA 0.440 4.760 4.320 0.000 0.000 0.206 395 K C 0.107 176.722 176.600 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 2.671 125.514 122.820 0.038 0.000 2.589 396 A HA -0.133 4.187 4.320 0.000 0.000 0.265 396 A C -0.151 177.417 177.584 -0.027 0.000 0.973 396 A CA 0.716 52.757 52.037 0.007 0.000 0.902 396 A CB -0.297 18.708 19.000 0.009 0.000 0.846 396 A HN 0.580 nan 8.150 nan 0.000 0.489 397 K N 1.815 122.208 120.400 -0.011 0.000 2.620 397 K HA -0.073 4.247 4.320 0.000 0.000 0.278 397 K C 0.267 176.853 176.600 -0.022 0.000 0.967 397 K CA 0.787 57.069 56.287 -0.010 0.000 1.017 397 K CB 0.200 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 1.445 121.639 120.200 -0.010 0.000 2.349 398 E HA 0.096 4.446 4.350 0.000 0.000 0.262 398 E C 0.341 176.945 176.600 0.008 0.000 1.088 398 E CA -0.152 56.244 56.400 -0.005 0.000 0.899 398 E CB 0.505 30.209 29.700 0.007 0.000 1.044 398 E HN 0.534 nan 8.360 nan 0.000 0.420 399 N N 0.779 119.489 118.700 0.017 0.000 2.889 399 N HA -0.353 4.387 4.740 0.000 0.000 0.234 399 N C 1.223 176.752 175.510 0.032 0.000 0.915 399 N CA 1.717 54.786 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 0.398 120.211 119.800 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 1.269 57.090 55.803 0.030 0.000 0.869 400 Q CB -0.207 28.544 28.738 0.021 0.000 0.912 400 Q HN 0.606 nan 8.270 nan 0.000 0.436 401 L N -2.318 118.939 121.223 0.057 0.000 2.322 401 L HA 0.589 4.929 4.340 0.000 0.000 0.279 401 L C 0.077 176.999 176.870 0.086 0.000 1.036 401 L CA -0.301 54.602 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 -0.072 nan 8.230 nan 0.000 0.433 402 S N -0.231 115.515 115.700 0.076 0.000 2.687 402 S HA 0.226 4.696 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 1.187 120.991 119.800 0.007 0.000 2.392 403 Q HA 0.395 4.735 4.340 0.000 0.000 0.262 403 Q C -0.610 175.323 176.000 -0.112 0.000 1.003 403 Q CA 0.321 56.075 55.803 -0.081 0.000 0.888 403 Q CB 0.319 28.957 28.738 -0.166 0.000 1.260 403 Q HN 0.196 nan 8.270 nan 0.000 0.435 404 I N 1.635 122.081 120.570 -0.206 0.000 2.440 404 I HA 0.121 4.291 4.170 0.000 0.000 0.294 404 I C -0.479 175.514 176.117 -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 0.455 nan 8.210 nan 0.000 0.501 405 L N 6.957 128.080 121.223 -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 -0.320 54.450 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 4.895 127.634 122.820 -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 -0.535 176.706 177.300 -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 1.294 119.920 118.700 -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 1.107 54.095 53.050 -0.104 0.000 0.733 408 N CB -1.342 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 0.397 119.008 118.700 -0.148 0.000 3.134 409 N HA 0.225 4.965 4.740 0.000 0.000 0.235 409 N C -1.629 173.806 175.510 -0.124 0.000 1.092 409 N CA -0.457 52.567 53.050 -0.044 0.000 1.038 409 N CB 0.549 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 2.287 122.546 120.300 -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 -0.233 57.841 58.100 -0.043 0.000 1.280 410 Y CB 0.361 38.800 38.460 -0.036 0.000 1.248 410 Y HN 0.629 nan 8.280 nan 0.000 0.508 411 Y N 4.132 124.488 120.300 0.094 0.000 1.978 411 Y HA -0.114 4.436 4.550 0.000 0.000 0.247 411 Y C -1.352 174.589 175.900 0.068 0.000 1.102 411 Y CA 0.796 58.943 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 0.066 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 0.226 63.183 63.100 -0.237 0.000 0.891 412 P CB 0.559 32.306 31.700 0.078 0.000 1.058 413 S N 4.413 120.019 115.700 -0.156 0.000 3.332 413 S HA -0.139 4.331 4.470 0.000 0.000 0.398 413 S C 1.643 176.206 174.600 -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 2.560 122.918 120.400 -0.071 0.000 2.318 414 K HA -0.223 4.097 4.320 0.000 0.000 0.204 414 K C 1.004 177.543 176.600 -0.101 0.000 1.044 414 K CA 1.790 57.989 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 -0.023 118.633 118.700 -0.073 0.000 2.455 415 N HA 0.151 4.891 4.740 0.000 0.000 0.258 415 N C -0.112 175.368 175.510 -0.049 0.000 1.158 415 N CA -0.129 52.886 53.050 -0.058 0.000 0.893 415 N CB 0.099 38.557 38.487 -0.049 0.000 1.173 415 N HN -0.027 nan 8.380 nan 0.000 0.503 416 L N -1.561 119.633 121.223 -0.048 0.000 2.389 416 L HA 0.718 5.058 4.340 0.000 0.000 0.249 416 L C -0.628 176.231 176.870 -0.019 0.000 1.083 416 L CA -1.876 52.943 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 1.476 124.293 122.820 -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 -0.890 51.153 52.037 0.010 0.000 0.821 417 A CB -0.924 18.084 19.000 0.014 0.000 1.101 417 A HN 0.318 nan 8.150 nan 0.000 0.515 418 P HA 0.080 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 0.105 63.230 63.100 0.042 0.000 0.781 418 P CB 0.395 32.102 31.700 0.012 0.000 0.877 419 I N 0.869 121.477 120.570 0.063 0.000 2.474 419 I HA 0.333 4.503 4.170 0.000 0.000 0.287 419 I C 0.635 176.757 176.117 0.009 0.000 1.048 419 I CA -0.434 60.895 61.300 0.048 0.000 1.383 419 I CB 0.897 38.925 38.000 0.046 0.000 1.412 419 I HN 0.318 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 0.730 5.050 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 54.099 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 2.417 121.122 118.700 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 1.022 54.080 53.050 0.012 0.000 0.795 422 N CB -0.245 38.250 38.487 0.014 0.000 0.909 422 N HN 0.810 nan 8.380 nan 0.000 0.546 423 A N -0.222 122.604 122.820 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 -1.546 174.464 176.000 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 28.063 28.738 0.015 0.000 1.683 424 Q HN 0.227 nan 8.270 nan 0.000 0.578 429 S N 0.424 116.132 115.700 0.014 0.000 2.593 429 S HA 0.246 4.716 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 0.007 63.215 63.200 0.013 0.000 0.897 429 S HN 1.436 nan 8.310 nan 0.000 0.507 430 T N 1.941 116.504 114.554 0.016 0.000 2.929 430 T HA 0.650 5.000 4.350 0.000 0.000 0.331 430 T C -2.508 172.203 174.700 0.019 0.000 1.120 430 T CA -1.527 60.584 62.100 0.017 0.000 0.973 430 T CB 0.756 69.634 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 0.300 431 P C -0.240 177.075 177.300 0.025 0.000 1.294 431 P CA -0.632 62.481 63.100 0.022 0.000 0.757 431 P CB 0.447 32.161 31.700 0.024 0.000 1.377 432 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 -0.055 176.088 176.117 0.043 0.000 0.998 432 I CA -0.261 61.059 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 7.646 122.227 114.554 0.045 0.000 2.824 433 T HA 0.540 4.890 4.350 0.000 0.000 0.280 433 T C -0.322 174.419 174.700 0.069 0.000 0.995 433 T CA -0.490 61.645 62.100 0.058 0.000 1.009 433 T CB 1.313 70.211 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 -0.693 175.709 176.300 0.169 0.000 0.955 434 M CA -0.830 54.542 55.300 0.121 0.000 1.037 434 M CB 0.773 33.449 32.600 0.125 0.000 2.110 434 M HN 0.758 nan 8.290 nan 0.000 0.449 435 N N 2.296 121.082 118.700 0.144 0.000 2.260 435 N HA -0.017 4.723 4.740 0.000 0.000 0.230 435 N C 0.519 176.171 175.510 0.237 0.000 1.323 435 N CA 0.007 53.158 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 0.217 120.565 120.300 0.080 0.000 1.979 436 Y HA -0.312 4.238 4.550 0.000 0.000 0.262 436 Y C 1.778 177.749 175.900 0.119 0.000 1.142 436 Y CA 2.341 60.484 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 1.828 54.936 53.050 0.096 0.000 0.880 437 N CB -0.377 38.170 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 1.964 178.012 176.000 0.079 0.000 0.986 438 Q CA 1.360 57.205 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 0.372 nan 8.270 nan 0.000 0.420 439 F N 1.686 121.615 119.950 -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 1.404 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 0.036 121.377 121.223 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 2.045 56.911 54.840 0.043 0.000 0.760 440 L CB -0.944 41.051 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 1.460 57.820 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 1.722 122.859 121.223 -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 -0.789 119.220 120.200 -0.318 0.000 2.265 443 E HA -0.279 4.071 4.350 0.000 0.000 0.196 443 E C 2.161 178.522 176.600 -0.397 0.000 0.996 443 E CA 1.013 57.120 56.400 -0.489 0.000 0.832 443 E CB -0.019 29.539 29.700 -0.238 0.000 0.756 443 E HN 0.562 nan 8.360 nan 0.000 0.491 444 K N -0.314 119.940 120.400 -0.244 0.000 2.076 444 K HA -0.066 4.254 4.320 0.000 0.000 0.204 444 K C 1.849 178.333 176.600 -0.193 0.000 1.051 444 K CA 1.689 57.857 56.287 -0.199 0.000 0.949 444 K CB 0.156 32.576 32.500 -0.133 0.000 0.726 444 K HN 0.173 nan 8.250 nan 0.000 0.443 445 T N -2.575 111.875 114.554 -0.174 0.000 2.971 445 T HA 0.203 4.553 4.350 0.000 0.000 0.252 445 T C 0.025 174.637 174.700 -0.147 0.000 1.022 445 T CA -0.373 61.641 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 0.130 nan 8.240 nan 0.000 0.501 446 K N 2.213 122.506 120.400 -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 0.757 56.965 56.287 -0.132 0.000 0.723 446 K CB -1.590 30.826 32.500 -0.140 0.000 1.382 446 K HN 0.915 nan 8.250 nan 0.000 0.461 447 Q N -0.686 119.081 119.800 -0.055 0.000 2.479 447 Q HA 0.685 5.025 4.340 0.000 0.000 0.276 447 Q C -1.389 174.591 176.000 -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 0.476 121.687 121.223 -0.020 0.000 2.250 448 L HA 0.767 5.107 4.340 0.000 0.000 0.252 448 L C -0.602 176.259 176.870 -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 0.747 nan 8.230 nan 0.000 0.427 449 R N 0.401 120.895 120.500 -0.011 0.000 2.750 449 R HA 0.701 5.041 4.340 0.000 0.000 0.281 449 R C -1.812 174.489 176.300 0.001 0.000 0.972 449 R CA -0.636 55.460 56.100 -0.007 0.000 0.912 449 R CB 1.790 32.086 30.300 -0.007 0.000 1.187 449 R HN 0.569 nan 8.270 nan 0.000 0.464 450 L N 3.715 124.942 121.223 0.006 0.000 2.384 450 L HA 0.338 4.678 4.340 0.000 0.000 0.261 450 L C -1.223 175.667 176.870 0.034 0.000 1.024 450 L CA -0.726 54.125 54.840 0.018 0.000 0.899 450 L CB 1.633 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 1.649 122.070 120.400 0.035 0.000 2.336 451 D HA 0.269 4.909 4.640 0.000 0.000 0.249 451 D C -0.040 176.299 176.300 0.066 0.000 1.213 451 D CA 0.420 54.448 54.000 0.046 0.000 0.870 451 D CB 1.271 42.093 40.800 0.035 0.000 1.076 451 D HN 0.253 nan 8.370 nan 0.000 0.483 452 T N 1.800 116.408 114.554 0.089 0.000 2.855 452 T HA 0.376 4.726 4.350 0.000 0.000 0.281 452 T C 0.044 174.817 174.700 0.122 0.000 1.007 452 T CA -1.040 61.130 62.100 0.118 0.000 1.009 452 T CB 1.305 70.265 68.868 0.152 0.000 0.983 452 T HN 0.332 nan 8.240 nan 0.000 0.455 453 D N 1.359 121.833 120.400 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 41.471 40.800 0.080 0.000 1.113 453 D HN 0.474 nan 8.370 nan 0.000 0.571 454 Q N -1.014 118.827 119.800 0.068 0.000 2.155 454 Q HA 0.198 4.538 4.340 0.000 0.000 0.220 454 Q C -0.102 175.715 176.000 -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 -0.309 0.000 1.151 454 Q HN 0.299 nan 8.270 nan 0.000 0.487 455 V N 2.205 122.140 119.914 0.035 0.000 2.180 455 V HA 0.057 4.177 4.120 0.000 0.000 0.238 455 V C -0.499 175.750 176.094 0.259 0.000 1.337 455 V CA 0.208 62.552 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 3.543 123.873 120.300 0.050 0.000 2.282 456 Y HA 0.550 5.100 4.550 0.000 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 0.598 39.002 38.460 -0.094 0.000 1.429 456 Y HN 0.530 nan 8.280 nan 0.000 0.563 457 G N 0.187 109.212 108.800 0.375 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 -0.632 174.490 174.900 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 0.367 5.107 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 -0.228 52.870 53.050 0.080 0.000 0.925 458 N CB 0.738 39.235 38.487 0.016 0.000 1.188 458 N HN 0.260 nan 8.380 nan 0.000 0.512 459 I N -0.096 120.379 120.570 -0.157 0.000 2.693 459 I HA 0.421 4.591 4.170 0.000 0.000 0.303 459 I C -0.412 175.551 176.117 -0.256 0.000 1.025 459 I CA -1.113 60.050 61.300 -0.229 0.000 1.086 459 I CB 1.857 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 3.174 125.834 122.820 -0.268 0.000 2.279 460 A HA 0.531 4.851 4.320 0.000 0.000 0.306 460 A C -0.135 177.383 177.584 -0.111 0.000 1.300 460 A CA -0.198 51.632 52.037 -0.345 0.000 0.925 460 A CB 0.403 19.003 19.000 -0.666 0.000 1.152 460 A HN 0.684 nan 8.150 nan 0.000 0.544 461 T N 1.635 116.114 114.554 -0.125 0.000 2.895 461 T HA 0.496 4.846 4.350 0.000 0.000 0.283 461 T C -0.499 174.197 174.700 -0.006 0.000 1.014 461 T CA -0.277 61.791 62.100 -0.053 0.000 1.037 461 T CB 0.362 69.156 68.868 -0.124 0.000 1.006 461 T HN 0.483 nan 8.240 nan 0.000 0.468 462 Y N 3.559 123.785 120.300 -0.123 0.000 2.299 462 Y HA 0.441 4.991 4.550 0.000 0.000 0.335 462 Y C 0.336 176.028 175.900 -0.345 0.000 1.287 462 Y CA -0.454 57.514 58.100 -0.220 0.000 1.424 462 Y CB 0.710 39.006 38.460 -0.272 0.000 1.326 462 Y HN 0.694 nan 8.280 nan 0.000 0.567 463 N N 3.619 121.701 118.700 -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 -0.753 0.000 0.790 463 N CB -0.214 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 0.540 120.270 119.950 -0.367 0.000 2.158 464 F HA -0.335 4.192 4.527 0.000 0.000 0.299 464 F C 2.082 177.807 175.800 -0.124 0.000 1.060 464 F CA 1.254 59.176 58.000 -0.129 0.000 1.284 464 F CB -0.292 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 0.673 120.893 120.200 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 1.952 58.356 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 -1.081 117.561 118.700 -0.096 0.000 2.325 466 N HA 0.086 4.826 4.740 0.000 0.000 0.182 466 N C 0.991 176.434 175.510 -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 -0.096 108.546 108.800 -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 -0.214 0.000 1.018 467 G CA 0.099 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 -0.379 119.963 120.500 -0.262 0.000 2.668 468 R HA 0.640 4.980 4.340 0.000 0.000 0.279 468 R C -0.220 176.004 176.300 -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 4.554 124.462 119.914 -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 61.893 62.300 0.006 0.000 0.889 469 V CB 1.168 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 3.094 123.539 120.500 -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 32.576 30.300 -0.091 0.000 1.209 470 R HN 0.464 nan 8.270 nan 0.000 0.486 471 V N 1.914 121.735 119.914 -0.154 0.000 2.347 471 V HA 0.162 4.282 4.120 0.000 0.000 0.280 471 V C -0.642 175.377 176.094 -0.125 0.000 1.021 471 V CA -0.600 61.591 62.300 -0.182 0.000 0.847 471 V CB 1.182 32.918 31.823 -0.145 0.000 0.990 471 V HN 0.717 nan 8.190 nan 0.000 0.444 472 D N 3.508 123.822 120.400 -0.143 0.000 2.352 472 D HA 0.139 4.779 4.640 0.000 0.000 0.245 472 D C 1.592 177.831 176.300 -0.101 0.000 1.224 472 D CA 0.154 54.080 54.000 -0.123 0.000 0.879 472 D CB 1.225 41.935 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 0.656 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 0.577 175.412 174.900 -0.108 0.000 1.151 474 G CA -0.360 44.688 45.100 -0.086 0.000 0.824 474 G HN 0.509 nan 8.290 nan 0.000 0.543 475 S N 1.774 117.386 115.700 -0.147 0.000 2.409 475 S HA 0.324 4.794 4.470 0.000 0.000 0.308 475 S C -0.467 174.003 174.600 -0.216 0.000 1.080 475 S CA -0.671 57.410 58.200 -0.198 0.000 1.081 475 S CB 0.513 63.555 63.200 -0.265 0.000 1.009 475 S HN 0.493 nan 8.310 nan 0.000 0.502 476 N N 2.337 120.944 118.700 -0.154 0.000 2.362 476 N HA 0.140 4.880 4.740 0.000 0.000 0.298 476 N C 0.602 176.073 175.510 -0.064 0.000 1.048 476 N CA -0.660 52.339 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 2.341 123.647 121.300 0.011 0.000 2.277 477 W HA -0.253 4.407 4.660 0.000 0.000 0.327 477 W C 2.383 178.868 176.519 -0.056 0.000 1.284 477 W CA 1.555 58.900 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 62.821 63.200 0.028 0.000 0.803 478 S HN 0.483 nan 8.310 nan 0.000 0.486 479 E N -0.101 120.109 120.200 0.015 0.000 2.102 479 E HA 0.038 4.388 4.350 0.000 0.000 0.190 479 E C 1.855 178.444 176.600 -0.019 0.000 0.971 479 E CA 0.651 57.041 56.400 -0.017 0.000 0.821 479 E CB 0.026 29.697 29.700 -0.049 0.000 0.777 479 E HN 0.265 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 1.991 178.129 176.094 0.074 0.000 1.135 480 V CA 0.802 63.084 62.300 -0.030 0.000 1.142 480 V CB -0.220 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 56.821 54.840 0.146 0.000 0.745 481 L CB -1.429 40.707 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 1.403 64.506 63.100 0.006 0.000 0.914 482 P CB -0.081 31.621 31.700 0.002 0.000 0.793 483 Q N -0.943 118.855 119.800 -0.003 0.000 2.062 483 Q HA -0.204 4.136 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 1.597 57.396 55.803 -0.007 0.000 0.859 483 Q CB -1.488 27.247 28.738 -0.005 0.000 0.920 483 Q HN 0.291 nan 8.270 nan 0.000 0.415 484 I N 1.448 122.001 120.570 -0.027 0.000 2.091 484 I HA -0.311 3.859 4.170 0.000 0.000 0.239 484 I C 2.475 178.535 176.117 -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 -0.108 119.642 119.800 -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 1.126 56.899 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 0.007 120.196 120.200 -0.018 0.000 2.474 486 E HA 0.011 4.361 4.350 0.000 0.000 0.195 486 E C 0.629 177.223 176.600 -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 30.610 29.700 -0.006 0.000 0.970 486 E HN 0.385 nan 8.360 nan 0.000 0.486 487 T N -1.904 112.641 114.554 -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 61.549 62.100 -0.010 0.000 1.025 487 T CB -0.246 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 -0.636 174.056 174.700 -0.012 0.000 1.208 488 T CA -0.779 61.303 62.100 -0.029 0.000 1.016 488 T CB 1.642 70.472 68.868 -0.064 0.000 1.192 488 T HN 0.535 nan 8.240 nan 0.000 0.491 489 A N 2.355 125.168 122.820 -0.011 0.000 2.289 489 A HA 0.716 5.036 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 3.529 124.059 120.500 0.051 0.000 2.338 490 R HA 0.603 4.943 4.340 0.000 0.000 0.317 490 R C -1.619 174.723 176.300 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 5.906 126.519 120.570 0.071 0.000 2.466 491 I HA 0.327 4.497 4.170 0.000 0.000 0.289 491 I C -0.111 176.084 176.117 0.129 0.000 1.026 491 I CA -0.998 60.355 61.300 0.087 0.000 1.078 491 I CB 2.014 40.108 38.000 0.157 0.000 1.249 491 I HN 0.343 nan 8.210 nan 0.000 0.429 492 I N 6.046 126.559 120.570 -0.094 0.000 2.353 492 I HA 0.418 4.588 4.170 0.000 0.000 0.293 492 I C -0.578 175.438 176.117 -0.168 0.000 0.992 492 I CA -0.331 60.859 61.300 -0.183 0.000 1.268 492 I CB 1.142 38.812 38.000 -0.550 0.000 1.387 492 I HN 0.405 nan 8.210 nan 0.000 0.478 493 F N 6.739 126.455 119.950 -0.390 0.000 2.613 493 F HA 0.477 5.004 4.527 0.000 0.000 0.310 493 F C -0.818 174.743 175.800 -0.399 0.000 1.085 493 F CA -0.994 56.640 58.000 -0.610 0.000 0.945 493 F CB 1.831 40.004 39.000 -1.378 0.000 1.298 493 F HN 0.540 nan 8.300 nan 0.000 0.455 494 N N 2.219 120.165 118.700 -1.257 0.000 2.733 494 N HA 0.291 5.031 4.740 0.000 0.000 0.271 494 N C -0.218 174.730 175.510 -0.937 0.000 1.720 494 N CA -0.116 52.428 53.050 -0.845 0.000 0.803 494 N CB 0.592 38.797 38.487 -0.469 0.000 1.208 494 N HN 0.750 nan 8.380 nan 0.000 0.498 495 G N 1.223 109.259 108.800 -1.274 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 1.149 176.107 174.900 0.096 0.000 1.137 495 G CA -0.051 44.799 45.100 -0.416 0.000 0.839 495 G HN 0.277 nan 8.290 nan 0.000 0.596 496 K N -0.105 120.386 120.400 0.152 0.000 2.107 496 K HA -0.080 4.240 4.320 0.000 0.000 0.211 496 K C 0.011 176.666 176.600 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 0.991 41.786 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 0.093 4.433 4.340 0.000 0.000 0.258 498 L C -0.280 176.496 176.870 -0.157 0.000 1.253 498 L CA 0.793 55.510 54.840 -0.205 0.000 1.096 498 L CB -2.249 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 0.014 118.630 118.700 -0.140 0.000 2.362 499 N HA 0.410 5.150 4.740 0.000 0.000 0.298 499 N C -0.381 175.034 175.510 -0.158 0.000 1.048 499 N CA -0.545 52.436 53.050 -0.115 0.000 0.858 499 N CB 1.776 40.232 38.487 -0.052 0.000 1.218 499 N HN 0.049 nan 8.380 nan 0.000 0.488 500 L N 1.586 122.708 121.223 -0.168 0.000 2.410 500 L HA 0.283 4.623 4.340 0.000 0.000 0.273 500 L C -0.462 176.331 176.870 -0.129 0.000 1.144 500 L CA -0.420 54.298 54.840 -0.203 0.000 0.863 500 L CB 0.030 41.948 42.059 -0.234 0.000 1.140 500 L HN 0.181 nan 8.230 nan 0.000 0.463 501 V N 3.030 122.893 119.914 -0.084 0.000 2.495 501 V HA 0.346 4.466 4.120 0.000 0.000 0.298 501 V C -0.057 176.093 176.094 0.094 0.000 1.031 501 V CA -0.732 61.593 62.300 0.042 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 4.266 124.492 120.200 0.042 0.000 2.204 502 E HA 0.706 5.056 4.350 0.000 0.000 0.276 502 E C -1.020 175.617 176.600 0.060 0.000 0.974 502 E CA -0.840 55.592 56.400 0.053 0.000 0.815 502 E CB 1.147 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 2.687 123.224 120.500 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 1.726 31.763 30.300 -0.438 0.000 1.243 503 R HN 0.634 nan 8.270 nan 0.000 0.455 504 R N 1.649 122.168 120.500 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 31.827 30.300 -0.109 0.000 1.159 504 R HN 0.310 nan 8.270 nan 0.000 0.450 505 I N 1.223 121.752 120.570 -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 60.677 61.300 -0.073 0.000 1.114 505 I CB 1.941 39.885 38.000 -0.092 0.000 1.293 505 I HN 0.661 nan 8.210 nan 0.000 0.449 506 A N 4.265 127.072 122.820 -0.021 0.000 2.897 506 A HA 0.596 4.916 4.320 0.000 0.000 0.287 506 A C 0.464 178.047 177.584 -0.001 0.000 1.748 506 A CA -0.133 51.906 52.037 0.003 0.000 1.397 506 A CB -1.232 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 2.070 124.885 122.820 -0.009 0.000 2.302 507 A HA 0.619 4.939 4.320 0.000 0.000 0.285 507 A C 0.746 178.329 177.584 -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 0.249 120.161 119.914 -0.003 0.000 3.556 508 V HA 0.666 4.786 4.120 0.000 0.000 0.292 508 V C 0.023 176.115 176.094 -0.003 0.000 1.030 508 V CA -0.702 61.598 62.300 0.000 0.000 1.009 508 V CB 1.258 33.081 31.823 -0.000 0.000 1.242 508 V HN 0.949 nan 8.190 nan 0.000 0.431 509 N N 0.504 119.203 118.700 -0.002 0.000 2.537 509 N HA 0.366 5.106 4.740 0.000 0.000 0.281 509 N C -2.125 173.383 175.510 -0.003 0.000 1.097 509 N CA -1.135 51.913 53.050 -0.004 0.000 0.964 509 N CB 2.357 40.843 38.487 -0.002 0.000 1.588 509 N HN 0.494 nan 8.380 nan 0.000 0.511 510 P HA -0.129 nan 4.420 nan 0.000 0.214 510 P C 1.062 178.360 177.300 -0.003 0.000 1.163 510 P CA 1.350 64.447 63.100 -0.004 0.000 0.883 510 P CB 0.291 31.987 31.700 -0.007 0.000 0.788 511 S N -0.236 115.462 115.700 -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 1.221 59.419 58.200 -0.003 0.000 1.014 511 S CB -1.023 62.174 63.200 -0.005 0.000 0.836 511 S HN 0.284 nan 8.310 nan 0.000 0.466 512 D N 1.390 121.790 120.400 -0.001 0.000 2.411 512 D HA 0.247 4.887 4.640 0.000 0.000 0.225 512 D C -1.899 174.403 176.300 0.004 0.000 1.156 512 D CA -2.534 51.466 54.000 0.001 0.000 0.874 512 D CB 1.240 42.042 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 0.702 63.805 63.100 0.005 0.000 0.914 513 P CB 0.192 31.895 31.700 0.004 0.000 0.793 514 L N 0.125 121.354 121.223 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 2.097 56.946 54.840 0.015 0.000 0.755 514 L CB -1.624 40.444 42.059 0.016 0.000 0.889 514 L HN -0.162 nan 8.230 nan 0.000 0.432 515 E N -0.751 119.457 120.200 0.014 0.000 2.463 515 E HA -0.098 4.252 4.350 0.000 0.000 0.201 515 E C 1.517 178.124 176.600 0.013 0.000 1.045 515 E CA 1.069 57.477 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 -1.150 113.411 114.554 0.011 0.000 3.188 516 T HA 0.064 4.414 4.350 0.000 0.000 0.250 516 T C 1.077 175.785 174.700 0.014 0.000 1.077 516 T CA 0.459 62.565 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 1.146 115.711 114.554 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 -0.009 62.104 62.100 0.023 0.000 1.040 517 T CB 0.319 69.203 68.868 0.025 0.000 0.971 517 T HN 0.370 nan 8.240 nan 0.000 0.497 518 K N 2.509 122.925 120.400 0.027 0.000 2.382 518 K HA 0.237 4.557 4.320 0.000 0.000 0.275 518 K C -2.680 173.937 176.600 0.028 0.000 1.009 518 K CA -1.462 54.844 56.287 0.032 0.000 0.970 518 K CB 0.009 32.526 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 -0.796 176.512 177.300 0.014 0.000 1.223 519 P CA 0.061 63.176 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 1.406 121.810 120.400 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 0.575 54.574 54.000 -0.002 0.000 0.884 520 D CB 0.449 41.247 40.800 -0.003 0.000 1.194 520 D HN 0.166 nan 8.370 nan 0.000 0.441 521 M N 1.833 121.424 119.600 -0.015 0.000 2.227 521 M HA 0.181 4.661 4.480 0.000 0.000 0.335 521 M C -0.568 175.714 176.300 -0.030 0.000 1.053 521 M CA -0.498 54.787 55.300 -0.025 0.000 0.973 521 M CB 1.615 34.198 32.600 -0.028 0.000 1.623 521 M HN 0.242 nan 8.290 nan 0.000 0.434 522 T N 2.215 116.748 114.554 -0.035 0.000 2.824 522 T HA 0.356 4.706 4.350 0.000 0.000 0.280 522 T C 0.721 175.396 174.700 -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 1.811 123.013 121.223 -0.035 0.000 2.263 523 L HA 0.016 4.356 4.340 0.000 0.000 0.216 523 L C 2.243 179.078 176.870 -0.060 0.000 1.111 523 L CA 1.769 56.592 54.840 -0.028 0.000 0.773 523 L CB -0.860 41.213 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 -0.236 4.084 4.320 0.000 0.000 0.211 524 K C 2.062 178.614 176.600 -0.081 0.000 1.039 524 K CA 1.362 57.614 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 -0.284 4.066 4.350 0.000 0.000 0.203 525 E C 1.596 178.133 176.600 -0.105 0.000 1.022 525 E CA 1.979 58.337 56.400 -0.069 0.000 0.823 525 E CB -0.377 29.286 29.700 -0.062 0.000 0.744 525 E HN 0.452 nan 8.360 nan 0.000 0.456 526 A N 0.279 123.033 122.820 -0.111 0.000 1.859 526 A HA -0.243 4.077 4.320 0.000 0.000 0.218 526 A C 2.173 179.663 177.584 -0.155 0.000 1.209 526 A CA 2.028 53.984 52.037 -0.134 0.000 0.639 526 A CB -1.153 17.784 19.000 -0.104 0.000 0.835 526 A HN 0.354 nan 8.150 nan 0.000 0.450 527 L N -0.235 120.866 121.223 -0.203 0.000 2.189 527 L HA -0.204 4.136 4.340 0.000 0.000 0.214 527 L C 2.425 179.218 176.870 -0.129 0.000 1.097 527 L CA 2.026 56.673 54.840 -0.321 0.000 0.764 527 L CB -0.463 41.067 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 0.019 0.000 1.048 528 K CA 1.846 58.158 56.287 0.041 0.000 0.932 528 K CB -0.193 32.314 32.500 0.012 0.000 0.715 528 K HN 0.434 nan 8.250 nan 0.000 0.437 529 I N -2.841 117.676 120.570 -0.089 0.000 3.035 529 I HA 0.122 4.292 4.170 0.000 0.000 0.271 529 I C 2.201 178.198 176.117 -0.200 0.000 1.190 529 I CA 0.592 61.802 61.300 -0.150 0.000 1.472 529 I CB -0.197 37.608 38.000 -0.326 0.000 1.116 529 I HN -0.127 nan 8.210 nan 0.000 0.443 530 A N 1.060 123.719 122.820 -0.268 0.000 1.969 530 A HA 0.034 4.354 4.320 0.000 0.000 0.218 530 A C 1.725 178.838 177.584 -0.784 0.000 1.169 530 A CA 1.617 53.335 52.037 -0.532 0.000 0.635 530 A CB -0.502 18.137 19.000 -0.602 0.000 0.810 530 A HN 0.520 nan 8.150 nan 0.000 0.445 531 F N -3.349 116.556 119.950 -0.074 0.000 2.268 531 F HA 0.464 4.991 4.527 0.000 0.000 0.262 531 F C 1.909 177.783 175.800 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 -0.172 0.000 1.229 531 F HN 0.245 nan 8.300 nan 0.000 0.781 532 G N -0.922 108.135 108.800 0.428 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 3.047 123.124 119.950 0.212 0.000 2.637 533 F HA 0.244 4.771 4.527 0.000 0.000 0.372 533 F C 1.170 177.028 175.800 0.096 0.000 1.107 533 F CA 0.603 58.698 58.000 0.159 0.000 1.325 533 F CB 0.431 39.447 39.000 0.027 0.000 1.016 533 F HN 0.430 nan 8.300 nan 0.000 0.593 534 N N 0.826 119.662 118.700 0.227 0.000 2.831 534 N HA 0.355 5.095 4.740 0.000 0.000 0.276 534 N C -1.735 173.854 175.510 0.131 0.000 1.416 534 N CA -1.001 52.135 53.050 0.144 0.000 0.799 534 N CB 1.491 40.031 38.487 0.087 0.000 1.554 534 N HN 0.548 nan 8.380 nan 0.000 0.541 535 E N 0.077 120.335 120.200 0.097 0.000 2.149 535 E HA 0.324 4.674 4.350 0.000 0.000 0.255 535 E C -1.799 174.841 176.600 0.068 0.000 0.888 535 E CA -1.494 54.959 56.400 0.088 0.000 0.742 535 E CB 1.797 31.545 29.700 0.079 0.000 1.164 535 E HN 0.441 nan 8.360 nan 0.000 0.422 536 P HA -0.054 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 0.916 64.045 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 -2.108 116.620 118.700 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 0.942 39.451 38.487 0.036 0.000 1.066 537 N HN 0.254 nan 8.380 nan 0.000 0.515 538 G N 0.367 109.200 108.800 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 0.627 5.367 4.740 0.000 0.000 0.279 539 N C -1.042 174.549 175.510 0.135 0.000 1.182 539 N CA -0.671 52.444 53.050 0.108 0.000 0.969 539 N CB 1.927 40.478 38.487 0.106 0.000 1.201 539 N HN 0.147 nan 8.380 nan 0.000 0.523 540 L N 1.924 123.256 121.223 0.181 0.000 2.297 540 L HA 0.255 4.595 4.340 0.000 0.000 0.277 540 L C -0.615 176.450 176.870 0.324 0.000 1.040 540 L CA -0.137 54.849 54.840 0.242 0.000 0.867 540 L CB 0.127 42.333 42.059 0.245 0.000 1.244 540 L HN 0.558 nan 8.230 nan 0.000 0.433 541 Q N 3.319 123.270 119.800 0.252 0.000 2.458 541 Q HA 0.374 4.714 4.340 0.000 0.000 0.282 541 Q C -1.571 174.410 176.000 -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 -0.748 175.024 175.900 -0.214 0.000 1.017 542 Y CA -0.346 57.326 58.100 -0.715 0.000 1.275 542 Y CB 0.170 37.775 38.460 -1.425 0.000 1.109 542 Y HN 0.897 nan 8.280 nan 0.000 0.511 543 Q N 4.404 123.890 119.800 -0.523 0.000 2.453 543 Q HA -0.271 4.069 4.340 0.000 0.000 0.330 543 Q C 1.035 176.902 176.000 -0.220 0.000 1.417 543 Q CA 1.064 56.617 55.803 -0.418 0.000 0.902 543 Q CB -1.388 26.956 28.738 -0.657 0.000 1.154 543 Q HN 1.255 nan 8.270 nan 0.000 0.395 544 G N -0.060 108.678 108.800 -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 -0.045 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 0.239 4.559 4.320 0.000 0.000 0.279 545 K C -0.236 176.525 176.600 0.268 0.000 1.026 545 K CA 0.317 56.706 56.287 0.171 0.000 1.070 545 K CB 0.627 33.302 32.500 0.291 0.000 0.887 545 K HN 0.459 nan 8.250 nan 0.000 0.481 546 D N 2.940 123.483 120.400 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 0.297 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 3.616 124.543 120.570 0.594 0.000 2.229 547 I HA -0.350 3.820 4.170 0.000 0.000 0.250 547 I C 2.261 178.912 176.117 0.890 0.000 1.096 547 I CA 2.529 64.317 61.300 0.814 0.000 1.358 547 I CB -0.639 37.748 38.000 0.644 0.000 1.047 547 I HN 0.648 nan 8.210 nan 0.000 0.422 548 T N -2.658 112.234 114.554 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 0.216 0.000 1.105 548 T CA 1.401 63.641 62.100 0.234 0.000 1.116 548 T CB -0.699 68.128 68.868 -0.068 0.000 0.878 548 T HN 0.572 nan 8.240 nan 0.000 0.509 549 E N 0.000 120.349 120.200 0.247 0.000 2.494 549 E HA 0.212 4.562 4.350 0.000 0.000 0.193 549 E C -0.760 175.685 176.600 -0.258 0.000 1.074 549 E CA -0.084 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 -0.199 119.990 119.950 0.400 0.000 2.561 550 F HA 0.307 4.834 4.527 0.000 0.000 0.321 550 F C 0.055 176.122 175.800 0.445 0.000 1.065 550 F CA -1.426 56.801 58.000 0.378 0.000 0.934 550 F CB 1.277 40.502 39.000 0.374 0.000 1.215 550 F HN -0.305 nan 8.300 nan 0.000 0.471 551 D N 0.940 121.636 120.400 0.494 0.000 2.280 551 D HA 0.374 5.014 4.640 0.000 0.000 0.236 551 D C -1.159 175.310 176.300 0.281 0.000 1.082 551 D CA -0.182 54.066 54.000 0.414 0.000 0.834 551 D CB 0.569 41.541 40.800 0.287 0.000 1.100 551 D HN 0.106 nan 8.370 nan 0.000 0.486 552 F N 2.897 122.850 119.950 0.004 0.000 2.427 552 F HA 0.358 4.885 4.527 0.000 0.000 0.352 552 F C 0.912 176.387 175.800 -0.542 0.000 1.100 552 F CA -0.321 57.522 58.000 -0.262 0.000 1.191 552 F CB 0.670 39.525 39.000 -0.242 0.000 1.128 552 F HN 0.223 nan 8.300 nan 0.000 0.533 553 N N 3.266 121.613 118.700 -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 -0.247 52.513 53.050 -0.485 0.000 0.849 553 N CB 1.900 40.346 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 0.373 176.221 175.800 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 -1.535 118.982 120.400 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 0.682 41.345 40.800 -0.229 0.000 1.218 555 D HN 0.492 nan 8.370 nan 0.000 0.566 556 Q N -0.846 118.938 119.800 -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 -0.181 28.544 28.738 -0.022 0.000 0.926 556 Q HN 0.495 nan 8.270 nan 0.000 0.415 557 Q N -0.156 119.635 119.800 -0.014 0.000 1.948 557 Q HA -0.149 4.191 4.340 0.000 0.000 0.205 557 Q C 2.245 178.236 176.000 -0.015 0.000 0.992 557 Q CA 2.007 57.801 55.803 -0.015 0.000 0.849 557 Q CB -1.146 27.579 28.738 -0.021 0.000 0.918 557 Q HN 0.402 nan 8.270 nan 0.000 0.421 558 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 1.641 63.709 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 0.382 116.091 115.700 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 1.429 59.665 58.200 0.061 0.000 1.080 559 S CB -0.462 62.825 63.200 0.146 0.000 1.039 559 S HN 0.411 nan 8.310 nan 0.000 0.419 560 Q N 1.159 120.956 119.800 -0.003 0.000 1.998 560 Q HA -0.188 4.152 4.340 0.000 0.000 0.209 560 Q C 2.182 178.155 176.000 -0.046 0.000 1.002 560 Q CA 1.613 57.408 55.803 -0.014 0.000 0.858 560 Q CB -1.223 27.511 28.738 -0.007 0.000 0.932 560 Q HN 0.601 nan 8.270 nan 0.000 0.416 561 N N 0.560 119.223 118.700 -0.062 0.000 2.314 561 N HA -0.172 4.568 4.740 0.000 0.000 0.191 561 N C 1.612 177.056 175.510 -0.109 0.000 1.007 561 N CA 1.065 54.068 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 -0.155 0.000 2.729 562 I HA -0.093 4.077 4.170 0.000 0.000 0.256 562 I C 2.328 178.387 176.117 -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 1.543 121.907 120.400 -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 1.789 58.066 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 0.695 119.379 118.700 -0.028 0.000 2.381 564 N HA -0.123 4.617 4.740 0.000 0.000 0.182 564 N C 1.527 177.022 175.510 -0.026 0.000 1.025 564 N CA 0.958 53.995 53.050 -0.022 0.000 0.888 564 N CB 0.101 38.574 38.487 -0.023 0.000 0.965 564 N HN 0.440 nan 8.380 nan 0.000 0.438 565 Q N 0.071 119.848 119.800 -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 -0.069 121.137 121.223 -0.028 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 0.581 55.411 54.840 -0.017 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 0.451 123.266 122.820 -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 1.331 53.366 52.037 -0.003 0.000 0.611 567 A CB -0.429 18.570 19.000 -0.003 0.000 0.835 567 A HN 0.419 nan 8.150 nan 0.000 0.443 568 E N -0.620 119.576 120.200 -0.007 0.000 2.526 568 E HA 0.100 4.450 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 56.552 56.400 -0.006 0.000 0.880 568 E CB -0.088 29.607 29.700 -0.008 0.000 0.873 568 E HN 0.580 nan 8.360 nan 0.000 0.527 569 L N 0.079 121.299 121.223 -0.005 0.000 3.086 569 L HA 0.148 4.488 4.340 0.000 0.000 0.274 569 L C -0.277 176.593 176.870 0.001 0.000 1.184 569 L CA -0.441 54.397 54.840 -0.003 0.000 1.002 569 L CB 0.288 42.343 42.059 -0.008 0.000 1.383 569 L HN -0.008 nan 8.230 nan 0.000 0.582 570 N N 2.520 121.221 118.700 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 1.175 54.229 53.050 0.006 0.000 0.711 570 N CB -0.238 38.252 38.487 0.007 0.000 0.978 570 N HN 0.464 nan 8.380 nan 0.000 0.538 571 A N 0.773 123.600 122.820 0.010 0.000 2.590 571 A HA 0.529 4.849 4.320 0.000 0.000 0.296 571 A C 0.551 178.146 177.584 0.019 0.000 1.050 571 A CA 0.097 52.143 52.037 0.015 0.000 0.697 571 A CB 1.211 20.219 19.000 0.014 0.000 1.277 571 A HN 0.338 nan 8.150 nan 0.000 0.411 572 T N -0.027 114.543 114.554 0.027 0.000 3.018 572 T HA 0.111 4.461 4.350 0.000 0.000 0.246 572 T C 0.468 175.198 174.700 0.049 0.000 1.026 572 T CA 0.807 62.928 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 2.330 121.065 118.700 0.058 0.000 2.469 573 N HA 0.152 4.892 4.740 0.000 0.000 0.239 573 N C 1.130 176.697 175.510 0.095 0.000 1.053 573 N CA -0.080 53.031 53.050 0.101 0.000 0.937 573 N CB 0.745 39.288 38.487 0.094 0.000 1.163 573 N HN 0.444 nan 8.380 nan 0.000 0.509 574 I N 4.308 124.912 120.570 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 -0.124 0.000 1.097 574 I CA 1.469 62.711 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 0.543 nan 8.210 nan 0.000 0.413 575 Y N 1.176 121.393 120.300 -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 1.436 59.488 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 -0.707 113.915 114.554 0.115 0.000 2.739 576 T HA -0.106 4.244 4.350 0.000 0.000 0.249 576 T C 1.748 176.470 174.700 0.037 0.000 1.050 576 T CA 1.396 63.541 62.100 0.075 0.000 1.165 576 T CB -0.824 68.079 68.868 0.057 0.000 0.872 576 T HN 0.253 nan 8.240 nan 0.000 0.411 577 V N 0.883 120.802 119.914 0.009 0.000 3.570 577 V HA 0.236 4.356 4.120 0.000 0.000 0.293 577 V C 1.849 177.926 176.094 -0.028 0.000 1.237 577 V CA 0.283 62.578 62.300 -0.008 0.000 1.226 577 V CB -1.527 30.287 31.823 -0.015 0.000 1.028 577 V HN 0.163 nan 8.190 nan 0.000 0.430 578 L N 2.659 123.862 121.223 -0.032 0.000 2.127 578 L HA -0.119 4.221 4.340 0.000 0.000 0.211 578 L C 2.122 178.980 176.870 -0.019 0.000 1.089 578 L CA 2.261 57.072 54.840 -0.048 0.000 0.757 578 L CB -0.590 41.449 42.059 -0.033 0.000 0.899 578 L HN 0.784 nan 8.230 nan 0.000 0.434 579 D N -1.880 118.518 120.400 -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 0.124 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 0.159 120.550 120.400 -0.015 0.000 2.603 580 K HA 0.196 4.516 4.320 0.000 0.000 0.195 580 K C -0.199 176.384 176.600 -0.027 0.000 1.213 580 K CA -0.432 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 3.046 123.595 120.570 -0.036 0.000 2.291 581 I HA 0.157 4.327 4.170 0.000 0.000 0.290 581 I C 0.270 176.359 176.117 -0.046 0.000 1.050 581 I CA -0.455 60.815 61.300 -0.050 0.000 1.245 581 I CB 0.391 38.352 38.000 -0.064 0.000 1.405 581 I HN -0.117 nan 8.210 nan 0.000 0.478 582 K N 6.428 126.801 120.400 -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 -0.343 55.920 56.287 -0.040 0.000 0.957 582 K CB 1.197 33.677 32.500 -0.033 0.000 0.939 582 K HN 0.469 nan 8.250 nan 0.000 0.482 583 L N 2.618 123.817 121.223 -0.040 0.000 2.341 583 L HA 0.360 4.700 4.340 0.000 0.000 0.278 583 L C 0.120 176.971 176.870 -0.030 0.000 1.005 583 L CA -0.494 54.322 54.840 -0.040 0.000 0.818 583 L CB 1.590 43.629 42.059 -0.034 0.000 1.259 583 L HN 0.566 nan 8.230 nan 0.000 0.418 584 N N 0.934 119.616 118.700 -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 -0.769 52.269 53.050 -0.021 0.000 0.853 584 N CB 2.010 40.483 38.487 -0.024 0.000 1.241 584 N HN 0.661 nan 8.380 nan 0.000 0.502 585 A N 0.852 123.667 122.820 -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 -0.021 18.977 19.000 -0.003 0.000 1.038 585 A HN 0.964 nan 8.150 nan 0.000 0.501 586 K N -1.819 118.588 120.400 0.012 0.000 3.547 586 K HA -0.189 4.131 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 -1.632 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 5.464 124.301 118.700 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 0.509 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 0.643 0.000 1.239 588 N HN 0.516 nan 8.380 nan 0.000 0.484 589 I N 1.639 122.408 120.570 0.331 0.000 2.828 589 I HA 0.366 4.536 4.170 0.000 0.000 0.302 589 I C -1.204 174.894 176.117 -0.032 0.000 1.101 589 I CA -0.917 60.574 61.300 0.319 0.000 1.031 589 I CB 2.404 40.577 38.000 0.289 0.000 1.231 589 I HN 0.292 nan 8.210 nan 0.000 0.427 590 L N 6.850 127.997 121.223 -0.125 0.000 2.480 590 L HA 0.454 4.794 4.340 0.000 0.000 0.253 590 L C -0.941 175.761 176.870 -0.281 0.000 1.324 590 L CA -0.296 54.376 54.840 -0.279 0.000 0.916 590 L CB 0.493 42.365 42.059 -0.313 0.000 1.160 590 L HN 0.263 nan 8.230 nan 0.000 0.503 591 I N 4.070 124.444 120.570 -0.328 0.000 2.421 591 I HA 0.253 4.423 4.170 0.000 0.000 0.291 591 I C 0.645 176.744 176.117 -0.029 0.000 1.089 591 I CA 0.320 61.424 61.300 -0.326 0.000 1.354 591 I CB -0.101 37.572 38.000 -0.545 0.000 1.413 591 I HN 0.639 nan 8.210 nan 0.000 0.513 592 R N 3.657 124.193 120.500 0.060 0.000 2.854 592 R HA 0.494 4.834 4.340 0.000 0.000 0.271 592 R C -0.619 175.929 176.300 0.414 0.000 0.994 592 R CA -0.942 55.205 56.100 0.078 0.000 0.945 592 R CB 1.738 31.927 30.300 -0.185 0.000 1.194 592 R HN 0.367 nan 8.270 nan 0.000 0.476 593 D N 1.332 121.958 120.400 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 56.633 56.287 0.136 0.000 0.966 594 K CB 0.307 32.856 32.500 0.081 0.000 0.754 594 K HN 0.355 nan 8.250 nan 0.000 0.466 595 R N -0.230 120.291 120.500 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 1.090 57.089 56.100 -0.169 0.000 0.960 595 R CB -0.204 29.906 30.300 -0.317 0.000 0.858 595 R HN 0.022 nan 8.270 nan 0.000 0.439 596 F N -0.908 118.904 119.950 -0.231 0.000 2.410 596 F HA 0.313 4.840 4.527 0.000 0.000 0.324 596 F C 0.811 176.312 175.800 -0.497 0.000 1.093 596 F CA -0.924 56.846 58.000 -0.383 0.000 1.028 596 F CB 0.367 39.113 39.000 -0.424 0.000 1.309 596 F HN -0.135 nan 8.300 nan 0.000 0.499 597 H N -0.842 118.041 119.070 -0.312 0.000 2.472 597 H HA 0.414 4.970 4.556 0.000 0.000 0.335 597 H C -1.314 173.769 175.328 -0.410 0.000 1.136 597 H CA -0.638 55.233 56.048 -0.295 0.000 1.264 597 H CB 1.239 30.935 29.762 -0.110 0.000 1.486 597 H HN 0.405 nan 8.280 nan 0.000 0.517 598 Y N 0.754 121.152 120.300 0.163 0.000 2.570 598 Y HA 0.114 4.664 4.550 0.000 0.000 0.345 598 Y C 0.287 176.223 175.900 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 0.711 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 53.653 54.000 0.132 0.000 1.095 599 D CB 0.437 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 -0.678 119.871 120.500 0.082 0.000 2.083 600 R HA -0.017 4.323 4.340 0.000 0.000 0.237 600 R C 1.274 177.609 176.300 0.059 0.000 1.137 600 R CA 1.493 57.633 56.100 0.068 0.000 0.951 600 R CB -0.977 29.346 30.300 0.038 0.000 0.851 600 R HN 0.452 nan 8.270 nan 0.000 0.434 601 N N 1.136 119.864 118.700 0.046 0.000 2.421 601 N HA 0.014 4.754 4.740 0.000 0.000 0.201 601 N C -0.663 174.868 175.510 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 38.453 38.487 0.015 0.000 1.011 601 N HN 0.157 nan 8.380 nan 0.000 0.463 602 N N 0.140 118.865 118.700 0.042 0.000 2.727 602 N HA -0.194 4.546 4.740 0.000 0.000 0.249 602 N C -0.882 174.580 175.510 -0.081 0.000 1.048 602 N CA 0.769 53.791 53.050 -0.045 0.000 0.714 602 N CB -1.269 37.158 38.487 -0.101 0.000 0.959 602 N HN 0.436 nan 8.380 nan 0.000 0.544 603 I N -0.109 120.505 120.570 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 0.298 0.000 0.986 603 I CA -1.040 60.315 61.300 0.093 0.000 1.189 603 I CB 1.406 39.435 38.000 0.049 0.000 1.355 603 I HN 0.078 nan 8.210 nan 0.000 0.476 604 A N 4.379 127.329 122.820 0.218 0.000 2.491 604 A HA 0.380 4.700 4.320 0.000 0.000 0.261 604 A C 0.639 178.274 177.584 0.086 0.000 1.101 604 A CA -0.175 51.950 52.037 0.147 0.000 0.772 604 A CB 0.127 19.053 19.000 -0.124 0.000 1.043 604 A HN 0.646 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 1.667 nan 8.190 nan 0.000 0.444 606 G N -0.045 108.805 108.800 0.084 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 -0.746 174.060 174.900 -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 1.301 123.966 122.820 -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 0.480 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 -0.228 119.906 120.400 -0.442 0.000 2.358 608 D HA 0.140 4.780 4.640 0.000 0.000 0.244 608 D C 0.927 177.108 176.300 -0.197 0.000 1.163 608 D CA -0.003 53.825 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 0.445 120.565 120.200 -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 -0.073 0.000 0.750 609 E HN 0.272 nan 8.360 nan 0.000 0.448 610 S N 0.520 116.173 115.700 -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 1.294 59.456 58.200 -0.064 0.000 1.019 610 S CB -0.237 62.923 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 0.901 63.129 62.300 -0.120 0.000 1.052 611 V CB -0.739 30.937 31.823 -0.246 0.000 0.707 611 V HN 0.337 nan 8.190 nan 0.000 0.469 612 V N 0.500 120.389 119.914 -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 2.335 64.682 62.300 0.078 0.000 1.038 612 V CB -0.911 30.924 31.823 0.020 0.000 0.646 612 V HN 0.537 nan 8.190 nan 0.000 0.447 613 K N -0.083 120.359 120.400 0.070 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 58.057 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 1.052 121.297 120.200 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 -0.112 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 -1.112 121.774 122.820 0.111 0.000 2.132 615 A HA 0.021 4.341 4.320 0.000 0.000 0.213 615 A C 0.983 178.545 177.584 -0.037 0.000 1.154 615 A CA 0.753 52.808 52.037 0.030 0.000 0.753 615 A CB -0.323 18.669 19.000 -0.012 0.000 0.826 615 A HN 0.324 nan 8.150 nan 0.000 0.469 616 H N -1.302 117.800 119.070 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 56.105 56.048 0.061 0.000 1.168 616 H CB -0.016 29.797 29.762 0.084 0.000 1.497 616 H HN 0.388 nan 8.280 nan 0.000 0.547 617 R N 1.584 122.169 120.500 0.141 0.000 2.535 617 R HA 0.023 4.363 4.340 0.000 0.000 0.233 617 R C -0.661 175.686 176.300 0.077 0.000 1.202 617 R CA 0.367 56.530 56.100 0.104 0.000 1.205 617 R CB -0.068 30.274 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 -0.539 55.889 56.400 0.047 0.000 0.798 618 E CB 2.254 31.965 29.700 0.019 0.000 1.303 618 E HN -0.022 nan 8.360 nan 0.000 0.412 619 V N 4.806 124.759 119.914 0.064 0.000 2.472 619 V HA 0.252 4.372 4.120 0.000 0.000 0.290 619 V C 0.707 176.821 176.094 0.034 0.000 1.037 619 V CA -0.341 61.992 62.300 0.055 0.000 0.908 619 V CB 1.339 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 1.928 122.506 120.570 0.013 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 1.358 120.066 118.700 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 53.172 53.050 0.026 0.000 0.885 621 N CB 2.026 40.519 38.487 0.010 0.000 1.339 621 N HN -0.126 nan 8.380 nan 0.000 0.487 622 S N 1.383 117.126 115.700 0.072 0.000 2.438 622 S HA 0.504 4.974 4.470 0.000 0.000 0.316 622 S C -0.377 174.296 174.600 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 0.571 nan 8.310 nan 0.000 0.466 623 S N 1.052 116.849 115.700 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 57.850 58.200 0.161 0.000 0.837 623 S CB 1.242 64.528 63.200 0.144 0.000 1.138 623 S HN 0.717 nan 8.310 nan 0.000 0.478 624 T N -0.333 114.322 114.554 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 0.480 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 0.282 120.662 120.200 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 0.111 56.669 56.400 0.263 0.000 0.915 625 E CB 0.707 30.509 29.700 0.170 0.000 0.890 625 E HN 0.588 nan 8.360 nan 0.000 0.484 626 G N 0.174 109.009 108.800 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 -0.838 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 -0.572 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 2.267 43.998 42.059 -0.547 0.000 1.303 627 L HN 0.452 nan 8.230 nan 0.000 0.411 628 L N 4.434 125.674 121.223 0.030 0.000 2.325 628 L HA 0.711 5.051 4.340 0.000 0.000 0.281 628 L C -1.253 175.612 176.870 -0.009 0.000 1.004 628 L CA -0.102 54.800 54.840 0.104 0.000 0.823 628 L CB 1.329 43.430 42.059 0.071 0.000 1.236 628 L HN 0.359 nan 8.230 nan 0.000 0.415 629 L N 3.559 124.773 121.223 -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 54.245 54.840 -0.032 0.000 0.832 629 L CB 1.440 43.464 42.059 -0.058 0.000 1.403 629 L HN 0.466 nan 8.230 nan 0.000 0.419 630 N N 0.316 118.999 118.700 -0.029 0.000 2.714 630 N HA 0.397 5.137 4.740 0.000 0.000 0.298 630 N C -0.638 174.840 175.510 -0.053 0.000 1.298 630 N CA -0.124 52.909 53.050 -0.029 0.000 1.007 630 N CB -0.248 38.229 38.487 -0.017 0.000 1.318 630 N HN 0.502 nan 8.380 nan 0.000 0.516 631 I N 0.188 120.707 120.570 -0.085 0.000 2.775 631 I HA -0.109 4.061 4.170 0.000 0.000 0.290 631 I C 0.647 176.716 176.117 -0.081 0.000 1.203 631 I CA 0.071 61.279 61.300 -0.153 0.000 1.433 631 I CB 0.251 38.142 38.000 -0.181 0.000 1.354 631 I HN 0.304 nan 8.210 nan 0.000 0.579 632 D N 6.990 127.344 120.400 -0.077 0.000 2.412 632 D HA -0.030 4.610 4.640 0.000 0.000 0.257 632 D C 1.166 177.470 176.300 0.007 0.000 1.217 632 D CA -0.148 53.841 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 3.274 123.683 120.400 0.014 0.000 2.107 633 K HA -0.236 4.084 4.320 0.000 0.000 0.211 633 K C 1.041 177.664 176.600 0.038 0.000 1.049 633 K CA 1.564 57.864 56.287 0.023 0.000 0.927 633 K CB -0.456 32.056 32.500 0.020 0.000 0.714 633 K HN 0.522 nan 8.250 nan 0.000 0.452 634 D N 1.078 121.513 120.400 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 1.064 55.113 54.000 0.082 0.000 0.837 634 D CB -0.209 40.673 40.800 0.137 0.000 0.985 634 D HN -0.002 nan 8.370 nan 0.000 0.448 635 I N 1.424 122.126 120.570 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 1.491 62.946 61.300 0.259 0.000 1.306 635 I CB -1.502 36.577 38.000 0.131 0.000 1.018 635 I HN 0.240 nan 8.210 nan 0.000 0.404 636 R N 2.062 122.619 120.500 0.096 0.000 2.204 636 R HA -0.218 4.122 4.340 0.000 0.000 0.253 636 R C 1.735 178.068 176.300 0.056 0.000 1.172 636 R CA 1.765 57.910 56.100 0.074 0.000 0.994 636 R CB -0.708 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 1.658 178.277 176.600 0.033 0.000 1.032 637 K CA 1.120 57.425 56.287 0.030 0.000 1.004 637 K CB 0.010 32.512 32.500 0.003 0.000 0.804 637 K HN 0.564 nan 8.250 nan 0.000 0.496 638 I N -2.288 118.323 120.570 0.068 0.000 3.974 638 I HA 0.176 4.346 4.170 0.000 0.000 0.334 638 I C -0.781 175.357 176.117 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 1.448 178.266 176.870 -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 0.163 nan 8.230 nan 0.000 0.415 640 S N 2.708 118.372 115.700 -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 1.284 59.483 58.200 -0.003 0.000 1.005 640 S CB 0.301 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 -0.727 44.284 45.100 -0.149 0.000 0.837 641 G HN 0.198 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 0.237 176.199 175.900 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 2.191 122.951 120.570 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 6.111 126.059 119.914 0.057 0.000 2.350 644 V HA 0.386 4.506 4.120 0.000 0.000 0.285 644 V C -0.161 175.883 176.094 -0.084 0.000 1.014 644 V CA -0.514 61.772 62.300 -0.023 0.000 0.831 644 V CB 1.256 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 5.427 125.523 120.200 -0.174 0.000 2.404 645 E HA 0.830 5.180 4.350 0.000 0.000 0.264 645 E C -1.301 175.215 176.600 -0.140 0.000 0.946 645 E CA -1.114 55.214 56.400 -0.121 0.000 0.806 645 E CB 2.832 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 0.715 121.224 120.570 -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 -0.682 60.552 61.300 -0.110 0.000 1.067 646 I CB 2.050 40.009 38.000 -0.068 0.000 1.233 646 I HN 0.620 nan 8.210 nan 0.000 0.431 647 E N 5.749 125.853 120.200 -0.159 0.000 2.174 647 E HA 0.135 4.485 4.350 0.000 0.000 0.282 647 E C -0.823 175.573 176.600 -0.340 0.000 0.992 647 E CA -0.578 55.712 56.400 -0.183 0.000 0.803 647 E CB 1.322 30.964 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 1.022 177.170 176.300 -0.253 0.000 1.218 648 D CA 0.298 53.936 54.000 -0.604 0.000 0.945 648 D CB 1.345 41.904 40.800 -0.402 0.000 1.137 648 D HN 0.614 nan 8.370 nan 0.000 0.464 649 T N -1.148 113.345 114.554 -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 1.157 63.270 62.100 0.023 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 0.995 121.173 120.200 -0.036 0.000 2.372 650 E HA 0.341 4.691 4.350 0.000 0.000 0.201 650 E C 0.786 177.363 176.600 -0.038 0.000 0.938 650 E CA 0.340 56.725 56.400 -0.026 0.000 0.944 650 E CB 0.404 30.093 29.700 -0.018 0.000 0.937 650 E HN 0.579 nan 8.360 nan 0.000 0.495 651 G N 1.678 110.439 108.800 -0.065 0.000 2.327 651 G HA2 0.026 3.986 3.960 0.000 0.000 0.234 651 G HA3 0.026 3.986 3.960 0.000 0.000 0.234 651 G C -0.837 174.024 174.900 -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 0.480 121.642 121.223 -0.101 0.000 2.313 652 L HA 0.776 5.116 4.340 0.000 0.000 0.268 652 L C -0.063 176.763 176.870 -0.072 0.000 1.010 652 L CA -1.201 53.585 54.840 -0.091 0.000 0.814 652 L CB 1.894 43.873 42.059 -0.133 0.000 1.304 652 L HN 0.037 nan 8.230 nan 0.000 0.441 653 K N 1.955 122.328 120.400 -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 56.126 56.287 -0.018 0.000 0.999 653 K CB 1.368 33.875 32.500 0.011 0.000 1.244 653 K HN 0.478 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 6.538 126.454 119.914 0.003 0.000 2.398 655 V HA 0.115 4.235 4.120 0.000 0.000 0.286 655 V C 1.409 177.509 176.094 0.010 0.000 1.026 655 V CA -0.595 61.707 62.300 0.004 0.000 0.868 655 V CB 1.168 33.005 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 1.443 177.580 176.117 0.034 0.000 1.058 656 I CA 1.427 62.748 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 0.508 38.989 38.487 -0.009 0.000 1.324 657 N HN 0.188 nan 8.380 nan 0.000 0.512 658 D N 1.852 122.217 120.400 -0.059 0.000 2.781 658 D HA 0.261 4.901 4.640 0.000 0.000 0.254 658 D C -0.666 175.591 176.300 -0.070 0.000 1.213 658 D CA -0.273 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 0.672 121.101 120.500 -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 55.175 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 0.462 120.740 120.300 -0.037 0.000 2.241 660 Y HA -0.163 4.387 4.550 0.000 0.000 0.286 660 Y C 0.816 176.697 175.900 -0.031 0.000 1.166 660 Y CA 1.910 60.011 58.100 0.001 0.000 1.203 660 Y CB -0.356 38.124 38.460 0.032 0.000 0.977 660 Y HN 0.618 nan 8.280 nan 0.000 0.529 661 D N -0.687 119.323 120.400 -0.648 0.000 2.427 661 D HA 0.119 4.759 4.640 0.000 0.000 0.224 661 D C 0.491 176.491 176.300 -0.501 0.000 1.157 661 D CA 0.129 53.798 54.000 -0.551 0.000 0.828 661 D CB -0.508 39.889 40.800 -0.671 0.000 0.974 661 D HN 0.482 nan 8.370 nan 0.000 0.498 662 M N 0.423 119.713 119.600 -0.517 0.000 2.778 662 M HA 0.300 4.780 4.480 0.000 0.000 0.359 662 M C 0.520 176.600 176.300 -0.367 0.000 1.216 662 M CA -0.084 54.678 55.300 -0.896 0.000 0.935 662 M CB 0.690 32.695 32.600 -0.991 0.000 1.330 662 M HN 0.060 nan 8.290 nan 0.000 0.516 663 L N -0.610 120.540 121.223 -0.123 0.000 2.298 663 L HA 0.104 4.444 4.340 0.000 0.000 0.209 663 L C 1.439 178.385 176.870 0.127 0.000 1.084 663 L CA 0.145 55.013 54.840 0.046 0.000 0.816 663 L CB -0.263 41.843 42.059 0.078 0.000 0.967 663 L HN 0.419 nan 8.230 nan 0.000 0.460 664 N N 2.241 121.022 118.700 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 0.197 0.000 1.302 664 N CA 0.456 53.601 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 -0.125 120.531 120.570 0.143 0.000 4.866 665 I HA 0.162 4.332 4.170 0.000 0.000 0.325 665 I C 0.198 176.313 176.117 -0.003 0.000 1.240 665 I CA -0.459 60.878 61.300 0.063 0.000 1.355 665 I CB -0.295 37.758 38.000 0.088 0.000 1.395 665 I HN 0.230 nan 8.210 nan 0.000 0.479 666 S N 2.766 118.536 115.700 0.117 0.000 2.457 666 S HA 0.398 4.868 4.470 0.000 0.000 0.294 666 S C 0.121 174.756 174.600 0.057 0.000 1.201 666 S CA -0.392 57.875 58.200 0.112 0.000 1.112 666 S CB 0.097 63.511 63.200 0.356 0.000 1.018 666 S HN 0.365 nan 8.310 nan 0.000 0.511 667 S N 2.678 118.391 115.700 0.021 0.000 2.690 667 S HA 0.645 5.115 4.470 0.000 0.000 0.291 667 S C -0.627 174.033 174.600 0.100 0.000 1.138 667 S CA -0.830 57.407 58.200 0.063 0.000 1.013 667 S CB 1.077 64.327 63.200 0.084 0.000 1.053 667 S HN 0.755 nan 8.310 nan 0.000 0.539 668 L N 2.490 123.759 121.223 0.077 0.000 2.319 668 L HA 0.473 4.813 4.340 0.000 0.000 0.281 668 L C -0.210 176.686 176.870 0.044 0.000 1.005 668 L CA -0.263 54.616 54.840 0.065 0.000 0.828 668 L CB 0.845 42.929 42.059 0.042 0.000 1.227 668 L HN 0.557 nan 8.230 nan 0.000 0.415 669 R N 2.140 122.662 120.500 0.036 0.000 2.594 669 R HA 0.122 4.462 4.340 0.000 0.000 0.272 669 R C 0.739 177.032 176.300 -0.012 0.000 1.074 669 R CA -0.002 56.094 56.100 -0.006 0.000 1.105 669 R CB 0.745 31.017 30.300 -0.046 0.000 1.008 669 R HN 0.718 nan 8.270 nan 0.000 0.472 670 Q N 0.905 120.692 119.800 -0.022 0.000 2.488 670 Q HA -0.117 4.223 4.340 0.000 0.000 0.211 670 Q C 0.353 176.339 176.000 -0.023 0.000 0.967 670 Q CA 1.749 57.540 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 -0.626 119.756 120.400 -0.030 0.000 2.363 671 D HA 0.098 4.738 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 54.591 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 -0.135 108.656 108.800 -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 0.515 120.912 120.400 -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 34.275 32.500 -0.014 0.000 1.188 673 K HN 0.086 nan 8.250 nan 0.000 0.428 674 T N 2.470 117.045 114.554 0.035 0.000 2.916 674 T HA 0.145 4.495 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 0.257 62.398 62.100 0.069 0.000 1.142 674 T CB 0.009 68.907 68.868 0.051 0.000 0.947 674 T HN 0.299 nan 8.240 nan 0.000 0.544 675 F N 4.111 124.025 119.950 -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 -1.844 56.090 58.000 -0.109 0.000 0.920 675 F CB 0.642 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 4.015 124.100 120.570 -0.809 0.000 2.566 676 I HA 0.345 4.515 4.170 0.000 0.000 0.303 676 I C -1.075 174.210 176.117 -1.388 0.000 0.983 676 I CA -0.655 60.120 61.300 -0.875 0.000 1.235 676 I CB 1.756 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 -0.390 53.139 54.000 -0.785 0.000 0.925 677 D CB 0.910 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 0.496 58.466 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 0.794 121.265 120.400 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 1.644 57.969 56.287 0.063 0.000 0.926 679 K CB -0.449 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 0.272 120.607 120.400 -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 -0.392 119.919 120.300 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 -0.699 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 0.052 4.792 4.740 0.000 0.000 0.237 682 N C -1.279 174.268 175.510 0.062 0.000 1.382 682 N CA 0.132 53.243 53.050 0.102 0.000 0.787 682 N CB 0.390 38.943 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 0.058 176.369 176.300 0.017 0.000 1.123 683 D CA 1.067 55.083 54.000 0.027 0.000 0.719 683 D CB -0.589 40.224 40.800 0.022 0.000 1.045 683 D HN 0.593 nan 8.370 nan 0.000 0.426 684 K N -2.286 118.120 120.400 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 1.485 57.777 56.287 0.008 0.000 1.101 684 K CB -0.837 31.666 32.500 0.004 0.000 1.421 684 K HN 0.419 nan 8.250 nan 0.000 0.440 685 L N 2.516 123.759 121.223 0.034 0.000 2.350 685 L HA 0.302 4.642 4.340 0.000 0.000 0.275 685 L C -1.589 175.324 176.870 0.072 0.000 1.099 685 L CA -2.212 52.656 54.840 0.046 0.000 0.808 685 L CB 0.446 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 -0.374 62.796 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 -0.976 120.306 121.223 0.098 0.000 2.456 687 L HA 0.002 4.342 4.340 0.000 0.000 0.266 687 L C 0.681 177.632 176.870 0.136 0.000 1.258 687 L CA 0.278 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 1.365 121.654 120.300 -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 -0.927 57.173 58.100 0.000 0.000 1.280 688 Y CB 0.628 39.095 38.460 0.011 0.000 1.104 688 Y HN 0.271 nan 8.280 nan 0.000 0.486 689 I N 5.580 125.943 120.570 -0.345 0.000 2.241 689 I HA 0.057 4.227 4.170 0.000 0.000 0.294 689 I C 1.365 177.103 176.117 -0.631 0.000 1.145 689 I CA 0.040 61.123 61.300 -0.362 0.000 1.261 689 I CB 0.747 38.632 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 -0.752 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 63.038 63.200 -0.227 0.000 0.808 690 S HN 0.727 nan 8.310 nan 0.000 0.478 691 N N -0.260 117.951 118.700 -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 51.069 53.050 -0.805 0.000 0.885 691 N CB 2.021 39.734 38.487 -1.289 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 0.042 0.000 1.370 692 P CA 0.603 63.649 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 -2.175 116.501 118.700 -0.041 0.000 2.159 693 N HA 0.119 4.859 4.740 0.000 0.000 0.217 693 N C 0.456 176.095 175.510 0.216 0.000 1.223 693 N CA -0.249 52.868 53.050 0.111 0.000 0.896 693 N CB 0.085 38.575 38.487 0.005 0.000 1.064 693 N HN 0.230 nan 8.380 nan 0.000 0.518 694 Y N 1.111 121.419 120.300 0.013 0.000 2.219 694 Y HA 0.207 4.757 4.550 0.000 0.000 0.375 694 Y C 0.559 176.436 175.900 -0.039 0.000 1.333 694 Y CA -0.503 57.583 58.100 -0.024 0.000 1.799 694 Y CB 0.649 39.074 38.460 -0.058 0.000 1.611 694 Y HN -0.359 nan 8.280 nan 0.000 0.635 695 K N 0.746 121.202 120.400 0.092 0.000 2.345 695 K HA 0.429 4.749 4.320 0.000 0.000 0.255 695 K C -1.649 174.912 176.600 -0.065 0.000 0.934 695 K CA -0.692 55.580 56.287 -0.024 0.000 0.801 695 K CB 2.273 34.740 32.500 -0.055 0.000 1.137 695 K HN 0.207 nan 8.250 nan 0.000 0.424 696 V N 3.928 123.780 119.914 -0.103 0.000 2.318 696 V HA 0.186 4.306 4.120 0.000 0.000 0.271 696 V C -0.421 175.592 176.094 -0.136 0.000 1.030 696 V CA -0.896 61.329 62.300 -0.126 0.000 0.844 696 V CB 0.669 32.421 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 -0.797 174.505 175.510 -0.347 0.000 1.076 697 N CA -0.271 52.610 53.050 -0.280 0.000 0.919 697 N CB 2.441 40.684 38.487 -0.408 0.000 1.176 697 N HN 0.364 nan 8.380 nan 0.000 0.487 698 V N 2.744 122.493 119.914 -0.275 0.000 2.638 698 V HA 0.442 4.562 4.120 0.000 0.000 0.306 698 V C -1.188 174.853 176.094 -0.088 0.000 1.052 698 V CA -0.718 61.498 62.300 -0.140 0.000 0.885 698 V CB 1.049 32.926 31.823 0.091 0.000 0.999 698 V HN 0.471 nan 8.190 nan 0.000 0.424 699 Y N 1.728 122.136 120.300 0.179 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 -1.435 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 0.813 123.877 122.820 0.406 0.000 2.340 700 A HA 0.820 5.140 4.320 0.000 0.000 0.331 700 A C -1.546 176.063 177.584 0.042 0.000 1.140 700 A CA -0.717 51.426 52.037 0.176 0.000 0.801 700 A CB 0.970 20.046 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 0.536 176.606 176.094 -0.041 0.000 1.014 701 V CA -0.326 61.963 62.300 -0.019 0.000 0.826 701 V CB 1.082 32.918 31.823 0.020 0.000 1.009 701 V HN 1.081 nan 8.190 nan 0.000 0.431 702 T N 1.463 116.000 114.554 -0.028 0.000 2.932 702 T HA 0.165 4.515 4.350 0.000 0.000 0.312 702 T C 1.142 175.834 174.700 -0.014 0.000 1.071 702 T CA -0.318 61.770 62.100 -0.021 0.000 1.128 702 T CB 0.969 69.824 68.868 -0.021 0.000 0.984 702 T HN 0.608 nan 8.240 nan 0.000 0.549 703 K N 1.120 121.515 120.400 -0.008 0.000 2.113 703 K HA -0.196 4.124 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 2.064 58.341 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 0.261 120.465 120.200 0.007 0.000 2.268 704 E HA -0.133 4.217 4.350 0.000 0.000 0.195 704 E C 1.302 177.905 176.600 0.004 0.000 0.995 704 E CA 0.928 57.338 56.400 0.016 0.000 0.836 704 E CB 0.007 29.738 29.700 0.051 0.000 0.763 704 E HN 0.228 nan 8.360 nan 0.000 0.491 705 N N 0.514 119.213 118.700 -0.002 0.000 2.368 705 N HA -0.022 4.718 4.740 0.000 0.000 0.178 705 N C 0.418 175.923 175.510 -0.007 0.000 1.076 705 N CA 0.542 53.589 53.050 -0.005 0.000 0.889 705 N CB 0.587 39.071 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 0.360 4.710 4.350 0.000 0.000 0.307 706 T C 0.446 175.127 174.700 -0.032 0.000 1.065 706 T CA -0.385 61.714 62.100 -0.000 0.000 1.105 706 T CB 0.265 69.132 68.868 -0.001 0.000 0.979 706 T HN 0.150 nan 8.240 nan 0.000 0.544 707 I N 1.913 122.481 120.570 -0.003 0.000 2.982 707 I HA 0.580 4.750 4.170 0.000 0.000 0.312 707 I C 0.168 176.244 176.117 -0.069 0.000 1.041 707 I CA -1.198 60.065 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 -0.732 119.714 120.570 -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 36.993 38.000 -0.214 0.000 1.221 708 I HN 0.641 nan 8.210 nan 0.000 0.429 709 N N 0.219 118.456 118.700 -0.771 0.000 2.494 709 N HA 0.608 5.348 4.740 0.000 0.000 0.270 709 N C -2.890 172.248 175.510 -0.621 0.000 1.285 709 N CA -1.230 51.307 53.050 -0.855 0.000 0.812 709 N CB 1.689 39.920 38.487 -0.426 0.000 1.557 709 N HN -0.226 nan 8.380 nan 0.000 0.487 710 P HA 0.145 nan 4.420 nan 0.000 0.267 710 P C -0.432 176.814 177.300 -0.091 0.000 1.200 710 P CA 0.081 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 1.428 117.103 115.700 -0.043 0.000 2.641 711 S HA -0.033 4.437 4.470 0.000 0.000 0.251 711 S C 1.555 176.137 174.600 -0.030 0.000 1.332 711 S CA -0.504 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 1.611 178.205 176.600 -0.009 0.000 1.040 712 E CA 2.248 58.636 56.400 -0.018 0.000 0.847 712 E CB -0.847 28.845 29.700 -0.014 0.000 0.755 712 E HN 0.718 nan 8.360 nan 0.000 0.459 713 N N -0.495 118.204 118.700 -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 1.458 54.511 53.050 0.006 0.000 0.887 713 N CB -0.558 37.934 38.487 0.008 0.000 1.059 713 N HN 0.180 nan 8.380 nan 0.000 0.453 714 G N -1.829 106.983 108.800 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 2.462 122.887 120.400 0.042 0.000 2.429 715 D HA 0.163 4.803 4.640 0.000 0.000 0.253 715 D C 1.530 177.885 176.300 0.093 0.000 1.294 715 D CA 0.501 54.532 54.000 0.051 0.000 1.063 715 D CB 0.871 41.692 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 -0.437 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 -0.179 115.571 115.700 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 57.737 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 -0.593 113.993 114.554 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 0.287 62.427 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 2.409 121.139 118.700 0.049 0.000 2.048 719 N HA 0.040 4.780 4.740 0.000 0.000 0.193 719 N C 1.477 177.004 175.510 0.028 0.000 1.061 719 N CA 1.412 54.483 53.050 0.036 0.000 0.849 719 N CB -0.763 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 0.024 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 -0.589 174.319 174.900 0.014 0.000 0.829 720 G CA -0.204 44.904 45.100 0.013 0.000 1.983 720 G HN 0.308 nan 8.290 nan 0.000 0.616 721 I N -0.250 120.329 120.570 0.015 0.000 2.647 721 I HA 0.297 4.467 4.170 0.000 0.000 0.295 721 I C -0.106 176.004 176.117 -0.010 0.000 1.078 721 I CA -0.977 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 6.787 127.176 120.400 -0.018 0.000 2.222 722 K HA 0.200 4.520 4.320 0.000 0.000 0.243 722 K C 0.008 176.573 176.600 -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 2.091 122.436 120.400 -0.092 0.000 2.136 723 K HA 0.292 4.612 4.320 0.000 0.000 0.237 723 K C -0.091 176.386 176.600 -0.205 0.000 1.048 723 K CA -0.395 55.822 56.287 -0.116 0.000 0.880 723 K CB 0.780 33.190 32.500 -0.150 0.000 1.105 723 K HN 0.204 nan 8.250 nan 0.000 0.507 724 I N 0.728 121.199 120.570 -0.166 0.000 2.619 724 I HA 0.160 4.330 4.170 0.000 0.000 0.292 724 I C -0.535 175.560 176.117 -0.037 0.000 1.100 724 I CA -1.092 60.126 61.300 -0.138 0.000 1.043 724 I CB 2.194 40.163 38.000 -0.053 0.000 1.239 724 I HN 0.536 nan 8.210 nan 0.000 0.420 725 L N 6.099 127.290 121.223 -0.053 0.000 2.600 725 L HA 0.118 4.458 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 0.396 55.338 54.840 0.169 0.000 0.933 725 L CB 0.256 42.362 42.059 0.078 0.000 1.266 725 L HN 0.620 nan 8.230 nan 0.000 0.471 726 I N 5.340 126.037 120.570 0.212 0.000 3.039 726 I HA 0.183 4.353 4.170 0.000 0.000 0.270 726 I C 0.041 176.273 176.117 0.192 0.000 1.150 726 I CA 0.645 61.979 61.300 0.058 0.000 1.448 726 I CB 0.045 38.004 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 -0.136 175.649 175.800 -0.025 0.000 1.091 727 F CA -1.122 56.868 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 5.506 120.873 115.700 -0.555 0.000 2.689 728 S HA 0.376 4.846 4.470 0.000 0.000 0.151 728 S C -1.638 172.648 174.600 -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 2.281 122.261 120.400 -0.699 0.000 2.267 729 K HA 0.556 4.876 4.320 0.000 0.000 0.246 729 K C -0.026 176.385 176.600 -0.316 0.000 0.954 729 K CA -0.984 54.996 56.287 -0.511 0.000 0.824 729 K CB 1.105 33.246 32.500 -0.598 0.000 1.167 729 K HN 0.337 nan 8.250 nan 0.000 0.431 730 K N 0.033 120.250 120.400 -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 -0.058 108.702 108.800 -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 0.975 175.905 174.900 0.049 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 1.292 177.188 175.900 -0.008 0.000 1.182 732 Y CA -0.847 57.239 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 0.348 120.403 120.200 -0.241 0.000 2.569 733 E HA 0.297 4.647 4.350 0.000 0.000 0.205 733 E C 0.516 177.088 176.600 -0.046 0.000 1.006 733 E CA 0.097 56.390 56.400 -0.178 0.000 0.985 733 E CB 0.358 29.877 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 -0.200 61.133 61.300 0.056 0.000 1.840 734 I CB 0.693 38.737 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