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_K 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 2.565 122.461 119.914 -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 -1.030 61.248 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 -0.683 176.588 177.300 -0.048 0.000 1.215 176 P CA 0.164 63.243 63.100 -0.034 0.000 0.763 176 P CB 0.256 31.942 31.700 -0.024 0.000 0.806 177 D N 2.191 122.565 120.400 -0.044 0.000 2.381 177 D HA 0.122 4.762 4.640 0.000 0.000 0.245 177 D C 0.841 177.127 176.300 -0.023 0.000 1.297 177 D CA -0.384 53.585 54.000 -0.052 0.000 0.931 177 D CB 0.558 41.311 40.800 -0.077 0.000 1.334 177 D HN 0.046 nan 8.370 nan 0.000 0.535 178 R N 0.673 121.166 120.500 -0.012 0.000 2.092 178 R HA -0.091 4.250 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 1.732 57.836 56.100 0.007 0.000 0.970 178 R CB 0.105 30.410 30.300 0.008 0.000 0.864 178 R HN 0.354 nan 8.270 nan 0.000 0.440 179 D N -0.847 119.575 120.400 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 -0.344 40.502 40.800 0.077 0.000 0.927 179 D HN 0.092 nan 8.370 nan 0.000 0.519 180 N N 0.140 118.878 118.700 0.063 0.000 2.741 180 N HA -0.244 4.496 4.740 0.000 0.000 0.251 180 N C 0.124 175.684 175.510 0.084 0.000 1.112 180 N CA 1.291 54.379 53.050 0.062 0.000 0.750 180 N CB -1.341 37.202 38.487 0.094 0.000 1.119 180 N HN 0.511 nan 8.380 nan 0.000 0.561 181 D N -2.465 117.943 120.400 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 1.886 55.825 54.000 -0.103 0.000 0.831 181 D CB -0.601 40.048 40.800 -0.252 0.000 0.974 181 D HN 0.594 nan 8.370 nan 0.000 0.469 182 G N -0.494 108.131 108.800 -0.292 0.000 2.813 182 G HA2 -0.111 3.849 3.960 0.000 0.000 0.194 182 G HA3 -0.111 3.849 3.960 0.000 0.000 0.194 182 G C 0.004 174.514 174.900 -0.649 0.000 1.010 182 G CA -0.125 44.640 45.100 -0.559 0.000 0.771 182 G HN 0.291 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 0.303 4.473 4.170 0.000 0.000 0.291 183 I C -2.187 173.733 176.117 -0.329 0.000 1.018 183 I CA -2.131 58.865 61.300 -0.507 0.000 1.260 183 I CB 1.768 39.404 38.000 -0.607 0.000 1.390 183 I HN -0.105 nan 8.210 nan 0.000 0.475 184 P HA -0.003 nan 4.420 nan 0.000 0.266 184 P C 0.085 177.312 177.300 -0.122 0.000 1.195 184 P CA -0.058 62.948 63.100 -0.157 0.000 0.768 184 P CB 0.615 32.241 31.700 -0.122 0.000 0.838 185 D N 1.636 121.992 120.400 -0.074 0.000 2.205 185 D HA -0.224 4.416 4.640 0.000 0.000 0.190 185 D C 1.984 178.276 176.300 -0.015 0.000 1.002 185 D CA 2.425 56.403 54.000 -0.038 0.000 0.848 185 D CB -1.176 39.612 40.800 -0.020 0.000 0.975 185 D HN 0.471 nan 8.370 nan 0.000 0.449 186 S N 1.205 116.901 115.700 -0.006 0.000 2.406 186 S HA -0.279 4.191 4.470 0.000 0.000 0.242 186 S C 2.308 176.938 174.600 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 62.075 63.200 0.014 0.000 1.005 186 S HN 0.307 nan 8.310 nan 0.000 0.443 187 L N 1.291 122.532 121.223 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 2.107 57.008 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 0.382 nan 8.230 nan 0.000 0.432 188 E N -0.372 119.846 120.200 0.031 0.000 2.208 188 E HA -0.239 4.111 4.350 0.000 0.000 0.202 188 E C 1.863 178.582 176.600 0.198 0.000 1.014 188 E CA 1.810 58.301 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 -0.358 119.628 119.914 0.119 0.000 2.575 189 V HA -0.059 4.061 4.120 0.000 0.000 0.242 189 V C 1.816 177.962 176.094 0.085 0.000 1.045 189 V CA 1.602 63.954 62.300 0.086 0.000 1.065 189 V CB -0.242 31.613 31.823 0.054 0.000 0.717 189 V HN 0.163 nan 8.190 nan 0.000 0.467 190 E N 0.182 120.443 120.200 0.102 0.000 2.250 190 E HA 0.396 4.746 4.350 0.000 0.000 0.192 190 E C 0.927 177.591 176.600 0.106 0.000 0.986 190 E CA 0.720 57.177 56.400 0.094 0.000 0.849 190 E CB 0.528 30.284 29.700 0.094 0.000 0.797 190 E HN 0.604 nan 8.360 nan 0.000 0.482 191 G N 0.202 109.096 108.800 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 -1.421 173.630 174.900 0.252 0.000 1.551 191 G CA -0.614 44.539 45.100 0.088 0.000 0.946 191 G HN 0.142 nan 8.290 nan 0.000 0.671 192 Y N -2.332 118.014 120.300 0.076 0.000 2.895 192 Y HA 0.888 5.438 4.550 0.000 0.000 0.339 192 Y C -0.446 175.532 175.900 0.131 0.000 1.363 192 Y CA -0.694 57.493 58.100 0.146 0.000 1.085 192 Y CB 1.248 39.766 38.460 0.098 0.000 1.500 192 Y HN 1.465 nan 8.280 nan 0.000 0.442 193 T N 0.346 115.128 114.554 0.380 0.000 2.907 193 T HA 0.537 4.887 4.350 0.000 0.000 0.344 193 T C -2.270 172.620 174.700 0.316 0.000 1.675 193 T CA -0.576 61.706 62.100 0.304 0.000 1.076 193 T CB 1.178 70.098 68.868 0.088 0.000 1.483 193 T HN 0.870 nan 8.240 nan 0.000 0.487 194 V N 3.689 123.802 119.914 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 -0.301 62.147 62.300 0.246 0.000 0.945 194 V CB 1.639 33.595 31.823 0.221 0.000 0.993 194 V HN 0.969 nan 8.190 nan 0.000 0.464 195 D N 1.823 122.331 120.400 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 2.510 43.416 40.800 0.176 0.000 1.478 195 D HN 0.463 nan 8.370 nan 0.000 0.438 196 V N 1.035 121.027 119.914 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 -0.707 61.649 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 3.835 124.323 120.400 0.148 0.000 2.696 197 K HA 0.135 4.455 4.320 0.000 0.000 0.169 197 K C 1.465 178.126 176.600 0.101 0.000 1.126 197 K CA 0.327 56.727 56.287 0.189 0.000 1.251 197 K CB -0.042 32.662 32.500 0.339 0.000 1.753 197 K HN 0.769 nan 8.250 nan 0.000 0.480 198 N N 0.573 119.325 118.700 0.086 0.000 2.020 198 N HA -0.109 4.631 4.740 0.000 0.000 0.191 198 N C 1.264 176.792 175.510 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 33.168 32.500 -0.001 0.000 0.888 199 K HN 0.123 nan 8.250 nan 0.000 0.546 200 R N 0.842 121.298 120.500 -0.074 0.000 2.543 200 R HA 0.284 4.624 4.340 0.000 0.000 0.268 200 R C 0.346 176.525 176.300 -0.201 0.000 1.067 200 R CA -0.169 55.830 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 -1.529 112.880 114.554 -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 -0.634 61.383 62.100 -0.139 0.000 0.960 201 T CB 0.388 69.240 68.868 -0.026 0.000 0.939 201 T HN 0.177 nan 8.240 nan 0.000 0.439 202 F N 2.671 122.672 119.950 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 -1.749 56.301 58.000 0.084 0.000 1.013 202 F CB 1.888 40.936 39.000 0.080 0.000 1.136 202 F HN 0.509 nan 8.300 nan 0.000 0.470 203 L N 3.809 125.219 121.223 0.312 0.000 2.270 203 L HA 0.484 4.824 4.340 0.000 0.000 0.286 203 L C -0.192 176.790 176.870 0.187 0.000 1.059 203 L CA 0.272 55.232 54.840 0.201 0.000 0.839 203 L CB 0.159 42.256 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 -2.736 172.032 174.600 0.279 0.000 1.094 204 S CA -1.563 56.764 58.200 0.213 0.000 0.983 204 S CB 1.575 64.920 63.200 0.241 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 -0.423 177.146 177.300 0.448 0.000 1.252 205 P CA -0.630 62.664 63.100 0.325 0.000 0.802 205 P CB 0.400 32.228 31.700 0.214 0.000 1.035 206 W N 2.433 123.830 121.300 0.163 0.000 2.193 206 W HA 0.139 4.799 4.660 0.000 0.000 0.338 206 W C -0.726 175.934 176.519 0.235 0.000 1.310 206 W CA -0.054 57.406 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 5.641 125.954 120.570 -0.428 0.000 2.719 207 I HA -0.054 4.116 4.170 0.000 0.000 0.275 207 I C 1.095 176.709 176.117 -0.839 0.000 1.228 207 I CA -0.413 60.552 61.300 -0.558 0.000 1.035 207 I CB 0.614 38.214 38.000 -0.666 0.000 1.286 207 I HN 0.430 nan 8.210 nan 0.000 0.531 208 S N 3.039 118.315 115.700 -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 1.733 59.672 58.200 -0.435 0.000 1.035 208 S CB -0.072 63.054 63.200 -0.122 0.000 0.840 208 S HN 0.620 nan 8.310 nan 0.000 0.475 209 N N 1.801 120.322 118.700 -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 -0.693 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 -1.211 119.164 120.570 -0.325 0.000 2.439 210 I HA -0.094 4.076 4.170 0.000 0.000 0.251 210 I C 2.012 177.967 176.117 -0.269 0.000 1.139 210 I CA 1.286 62.411 61.300 -0.292 0.000 1.438 210 I CB -0.407 37.398 38.000 -0.324 0.000 1.085 210 I HN 0.054 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 -0.090 4.466 4.556 0.000 0.000 0.304 211 H C 2.058 177.229 175.328 -0.262 0.000 1.069 211 H CA 1.941 57.732 56.048 -0.429 0.000 1.327 211 H CB -0.542 28.625 29.762 -0.993 0.000 1.387 211 H HN 0.483 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 1.764 178.404 176.600 0.066 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 2.181 178.806 176.600 0.042 0.000 1.045 213 K CA 1.538 57.835 56.287 0.016 0.000 0.937 213 K CB -0.157 32.334 32.500 -0.014 0.000 0.721 213 K HN 0.017 nan 8.250 nan 0.000 0.438 214 K N -0.470 119.961 120.400 0.052 0.000 2.228 214 K HA -0.161 4.159 4.320 0.000 0.000 0.205 214 K C 1.259 177.906 176.600 0.080 0.000 1.045 214 K CA 1.216 57.545 56.287 0.070 0.000 0.931 214 K CB -0.105 32.452 32.500 0.096 0.000 0.727 214 K HN 0.580 nan 8.250 nan 0.000 0.458 215 G N 0.229 109.088 108.800 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 44.944 45.100 0.096 0.000 0.651 215 G HN 0.083 nan 8.290 nan 0.000 0.511 216 L N 0.521 121.834 121.223 0.150 0.000 2.332 216 L HA 0.435 4.775 4.340 0.000 0.000 0.219 216 L C 1.031 177.933 176.870 0.053 0.000 1.199 216 L CA 0.886 55.802 54.840 0.126 0.000 0.830 216 L CB -0.081 42.089 42.059 0.184 0.000 1.192 216 L HN 0.226 nan 8.230 nan 0.000 0.571 217 T N -0.760 113.646 114.554 -0.246 0.000 2.900 217 T HA 0.216 4.566 4.350 0.000 0.000 0.295 217 T C -0.492 173.487 174.700 -1.202 0.000 1.044 217 T CA -0.793 60.916 62.100 -0.653 0.000 0.995 217 T CB 1.784 70.169 68.868 -0.806 0.000 1.072 217 T HN 0.334 nan 8.240 nan 0.000 0.473 218 K N 2.585 122.162 120.400 -1.372 0.000 2.171 218 K HA 0.218 4.538 4.320 0.000 0.000 0.274 218 K C -1.064 174.952 176.600 -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 -1.545 0.000 1.309 218 K HN 0.470 nan 8.250 nan 0.000 0.414 219 Y N 2.620 122.395 120.300 -0.876 0.000 2.316 219 Y HA 0.195 4.745 4.550 0.000 0.000 0.331 219 Y C 0.267 175.514 175.900 -1.089 0.000 1.083 219 Y CA -0.271 57.237 58.100 -0.987 0.000 1.206 219 Y CB 1.071 38.838 38.460 -1.154 0.000 1.195 219 Y HN 0.319 nan 8.280 nan 0.000 0.497 220 K N 2.710 122.869 120.400 -0.402 0.000 2.637 220 K HA 0.521 4.841 4.320 0.000 0.000 0.248 220 K C -1.016 175.596 176.600 0.021 0.000 0.971 220 K CA -0.299 55.897 56.287 -0.151 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 1.094 116.893 115.700 0.166 0.000 2.837 221 S HA 0.465 4.935 4.470 0.000 0.000 0.314 221 S C -0.407 174.254 174.600 0.102 0.000 1.098 221 S CA -0.822 57.456 58.200 0.130 0.000 0.903 221 S CB 1.373 64.659 63.200 0.145 0.000 1.310 221 S HN 0.394 nan 8.310 nan 0.000 0.581 222 S N 1.774 117.517 115.700 0.072 0.000 2.508 222 S HA 0.469 4.939 4.470 0.000 0.000 0.284 222 S C -1.850 172.773 174.600 0.039 0.000 1.192 222 S CA -1.955 56.277 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 0.569 nan 8.310 nan 0.000 0.493 223 P HA 0.076 nan 4.420 nan 0.000 0.231 223 P C 0.359 177.669 177.300 0.016 0.000 1.168 223 P CA 0.695 63.799 63.100 0.008 0.000 0.779 223 P CB 0.197 31.901 31.700 0.007 0.000 0.844 224 E N -0.358 119.860 120.200 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 0.333 nan 8.360 nan 0.000 0.482 225 K N -0.370 120.075 120.400 0.074 0.000 2.259 225 K HA 0.134 4.454 4.320 0.000 0.000 0.249 225 K C -0.417 176.282 176.600 0.165 0.000 0.942 225 K CA -0.713 55.643 56.287 0.116 0.000 0.816 225 K CB 1.685 34.242 32.500 0.095 0.000 1.155 225 K HN -0.071 nan 8.250 nan 0.000 0.428 226 W N 1.885 123.197 121.300 0.021 0.000 2.381 226 W HA -0.063 4.597 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 58.772 57.345 0.036 0.000 1.304 226 W CB 0.202 29.680 29.460 0.030 0.000 1.166 226 W HN 0.383 nan 8.180 nan 0.000 0.473 227 S N -0.489 115.385 115.700 0.290 0.000 2.566 227 S HA 0.247 4.717 4.470 0.000 0.000 0.324 227 S C 0.665 175.342 174.600 0.129 0.000 1.081 227 S CA -0.220 58.070 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 0.100 nan 8.310 nan 0.000 0.464 228 T N 4.153 118.757 114.554 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 1.521 63.667 62.100 0.077 0.000 1.130 228 T CB -0.226 68.684 68.868 0.070 0.000 0.864 228 T HN 0.735 nan 8.240 nan 0.000 0.481 229 A N 0.371 123.242 122.820 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 53.434 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 0.361 nan 8.150 nan 0.000 0.447 230 S N -1.472 114.281 115.700 0.088 0.000 1.867 230 S HA -0.140 4.330 4.470 0.000 0.000 0.250 230 S C -0.006 174.641 174.600 0.077 0.000 1.187 230 S CA 0.506 58.750 58.200 0.074 0.000 1.221 230 S CB -1.898 61.322 63.200 0.034 0.000 1.506 230 S HN 0.977 nan 8.310 nan 0.000 0.582 231 D N 2.828 123.299 120.400 0.119 0.000 2.368 231 D HA 0.279 4.919 4.640 0.000 0.000 0.240 231 D C -1.344 174.971 176.300 0.024 0.000 1.169 231 D CA -1.106 52.973 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 -0.113 nan 4.420 nan 0.000 0.261 232 P C -0.916 176.113 177.300 -0.451 0.000 1.288 232 P CA 0.564 63.361 63.100 -0.505 0.000 0.751 232 P CB -0.538 30.607 31.700 -0.926 0.000 1.103 233 Y N -0.040 120.383 120.300 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 -1.198 56.975 58.100 0.121 0.000 1.167 233 Y CB 1.208 39.696 38.460 0.046 0.000 1.148 233 Y HN -0.148 nan 8.280 nan 0.000 0.463 234 S N 1.023 116.478 115.700 -0.409 0.000 2.558 234 S HA -0.051 4.419 4.470 0.000 0.000 0.288 234 S C 0.748 175.118 174.600 -0.383 0.000 1.318 234 S CA -0.423 57.187 58.200 -0.983 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 1.498 121.722 120.400 -0.294 0.000 2.158 235 D HA -0.137 4.503 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 1.263 55.178 54.000 -0.140 0.000 0.846 235 D CB -0.340 40.404 40.800 -0.092 0.000 0.941 235 D HN 0.640 nan 8.370 nan 0.000 0.456 236 F N 2.020 121.778 119.950 -0.321 0.000 2.051 236 F HA -0.116 4.411 4.527 0.000 0.000 0.296 236 F C 2.196 177.883 175.800 -0.188 0.000 1.122 236 F CA 1.300 59.153 58.000 -0.245 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 0.241 120.262 120.200 -0.299 0.000 2.169 237 E HA -0.289 4.061 4.350 0.000 0.000 0.202 237 E C 2.135 178.539 176.600 -0.327 0.000 1.016 237 E CA 1.921 58.093 56.400 -0.381 0.000 0.817 237 E CB -0.122 29.455 29.700 -0.206 0.000 0.736 237 E HN 0.471 nan 8.360 nan 0.000 0.462 238 K N 0.102 120.367 120.400 -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 1.494 57.654 56.287 -0.212 0.000 0.959 238 K CB -0.604 31.795 32.500 -0.167 0.000 0.740 238 K HN 0.097 nan 8.250 nan 0.000 0.443 239 V N -0.314 119.418 119.914 -0.304 0.000 2.363 239 V HA -0.310 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 64.666 62.300 -0.389 0.000 1.069 239 V CB -1.366 30.183 31.823 -0.456 0.000 0.659 239 V HN 0.468 nan 8.190 nan 0.000 0.455 240 T N -0.605 113.870 114.554 -0.133 0.000 2.857 240 T HA 0.239 4.589 4.350 0.000 0.000 0.266 240 T C 1.571 176.166 174.700 -0.176 0.000 1.048 240 T CA 2.410 64.434 62.100 -0.128 0.000 1.139 240 T CB -0.505 68.166 68.868 -0.328 0.000 0.874 240 T HN 1.681 nan 8.240 nan 0.000 0.455 241 G N 0.996 109.648 108.800 -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 0.415 120.592 120.500 -0.539 0.000 3.701 242 R HA 0.675 5.015 4.340 0.000 0.000 0.210 242 R C 0.189 175.776 176.300 -1.190 0.000 1.598 242 R CA 0.201 55.694 56.100 -1.012 0.000 1.427 242 R CB 0.173 29.886 30.300 -0.978 0.000 1.339 242 R HN 0.530 nan 8.270 nan 0.000 0.720 243 I N -0.761 119.401 120.570 -0.679 0.000 3.181 243 I HA 0.169 4.339 4.170 0.000 0.000 0.311 243 I C -1.152 174.880 176.117 -0.142 0.000 1.287 243 I CA -1.093 60.003 61.300 -0.340 0.000 0.958 243 I CB 2.532 40.369 38.000 -0.272 0.000 1.294 243 I HN 0.146 nan 8.210 nan 0.000 0.467 244 D N 3.997 124.397 120.400 0.000 0.000 2.402 244 D HA -0.032 4.608 4.640 0.000 0.000 0.268 244 D C 0.863 177.160 176.300 -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 0.308 nan 8.370 nan 0.000 0.517 245 K N 3.209 123.614 120.400 0.009 0.000 2.366 245 K HA -0.164 4.156 4.320 0.000 0.000 0.202 245 K C 1.043 177.641 176.600 -0.004 0.000 1.045 245 K CA 0.557 56.836 56.287 -0.013 0.000 0.934 245 K CB -0.060 32.443 32.500 0.005 0.000 0.746 245 K HN 0.523 nan 8.250 nan 0.000 0.470 246 N N 0.620 119.343 118.700 0.037 0.000 2.457 246 N HA -0.063 4.677 4.740 0.000 0.000 0.180 246 N C 0.234 175.748 175.510 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 2.087 121.974 119.914 -0.045 0.000 2.673 247 V HA -0.067 4.053 4.120 0.000 0.000 0.303 247 V C 0.821 176.871 176.094 -0.073 0.000 1.046 247 V CA 0.060 62.297 62.300 -0.105 0.000 1.126 247 V CB 0.802 32.437 31.823 -0.314 0.000 0.934 247 V HN 0.156 nan 8.190 nan 0.000 0.487 248 S N 6.857 122.529 115.700 -0.048 0.000 2.559 248 S HA 0.026 4.496 4.470 0.000 0.000 0.282 248 S C -1.374 173.208 174.600 -0.029 0.000 1.336 248 S CA -0.467 57.714 58.200 -0.032 0.000 1.037 248 S CB 0.623 63.807 63.200 -0.027 0.000 0.853 248 S HN 0.684 nan 8.310 nan 0.000 0.523 249 P HA -0.145 nan 4.420 nan 0.000 0.212 249 P C 1.699 179.012 177.300 0.020 0.000 1.180 249 P CA 0.867 63.970 63.100 0.005 0.000 0.906 249 P CB -0.046 31.665 31.700 0.019 0.000 0.782 250 E N 0.459 120.669 120.200 0.017 0.000 2.267 250 E HA -0.179 4.171 4.350 0.000 0.000 0.197 250 E C 1.567 178.177 176.600 0.017 0.000 0.998 250 E CA 1.785 58.193 56.400 0.014 0.000 0.830 250 E CB -1.130 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 0.917 123.742 122.820 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 0.337 52.387 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 -0.021 120.484 120.500 0.008 0.000 2.280 252 R HA -0.013 4.327 4.340 0.000 0.000 0.207 252 R C 0.552 176.843 176.300 -0.015 0.000 1.043 252 R CA 0.395 56.474 56.100 -0.035 0.000 1.006 252 R CB -0.535 29.747 30.300 -0.029 0.000 0.885 252 R HN 0.625 nan 8.270 nan 0.000 0.467 253 H N -0.020 119.032 119.070 -0.030 0.000 2.562 253 H HA 0.165 4.721 4.556 0.000 0.000 0.314 253 H C -1.934 173.377 175.328 -0.029 0.000 1.079 253 H CA -2.576 53.471 56.048 -0.001 0.000 1.349 253 H CB 1.713 31.548 29.762 0.122 0.000 1.432 253 H HN -0.148 nan 8.280 nan 0.000 0.479 254 P HA -0.198 nan 4.420 nan 0.000 0.219 254 P C 0.960 178.398 177.300 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 31.866 31.700 -0.095 0.000 0.784 255 L N -2.411 119.115 121.223 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 0.329 42.495 42.059 0.178 0.000 1.255 255 L HN -0.254 nan 8.230 nan 0.000 0.498 256 V N 1.264 121.215 119.914 0.061 0.000 2.284 256 V HA 0.409 4.529 4.120 0.000 0.000 0.274 256 V C 0.754 176.883 176.094 0.059 0.000 1.023 256 V CA -0.865 61.425 62.300 -0.016 0.000 0.808 256 V CB 1.292 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 4.190 127.039 122.820 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 0.259 0.000 1.031 257 A CA 0.813 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 51.767 52.037 0.423 0.000 0.913 258 A CB -0.364 18.801 19.000 0.274 0.000 1.140 258 A HN 1.248 nan 8.150 nan 0.000 0.487 259 Y N -0.104 120.343 120.300 0.245 0.000 2.665 259 Y HA 0.911 5.461 4.550 0.000 0.000 0.336 259 Y C -3.212 172.565 175.900 -0.205 0.000 1.085 259 Y CA -3.298 54.842 58.100 0.066 0.000 1.096 259 Y CB 1.212 39.754 38.460 0.138 0.000 1.301 259 Y HN 0.226 nan 8.280 nan 0.000 0.493 260 P HA 0.520 nan 4.420 nan 0.000 0.283 260 P C -1.200 175.866 177.300 -0.390 0.000 1.271 260 P CA -0.529 62.257 63.100 -0.524 0.000 0.841 260 P CB 1.840 33.173 31.700 -0.613 0.000 1.122 261 I N 0.706 121.046 120.570 -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 -0.708 60.459 61.300 -0.223 0.000 1.073 261 I CB 1.906 39.751 38.000 -0.259 0.000 1.238 261 I HN 0.020 nan 8.210 nan 0.000 0.461 262 V N 7.210 126.973 119.914 -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 1.665 33.205 31.823 -0.472 0.000 0.991 262 V HN 0.842 nan 8.190 nan 0.000 0.427 263 H N 4.328 123.367 119.070 -0.051 0.000 2.824 263 H HA 0.863 5.419 4.556 0.000 0.000 0.345 263 H C -1.349 173.979 175.328 -0.000 0.000 1.252 263 H CA -1.134 54.912 56.048 -0.003 0.000 1.246 263 H CB 1.912 31.662 29.762 -0.020 0.000 1.908 263 H HN 0.417 nan 8.280 nan 0.000 0.601 264 V N 1.177 121.206 119.914 0.192 0.000 2.495 264 V HA 0.240 4.360 4.120 0.000 0.000 0.298 264 V C -0.560 175.602 176.094 0.113 0.000 1.031 264 V CA -0.724 61.574 62.300 -0.004 0.000 0.871 264 V CB 1.301 33.030 31.823 -0.157 0.000 0.988 264 V HN 0.876 nan 8.190 nan 0.000 0.432 265 D N 4.216 124.638 120.400 0.037 0.000 2.256 265 D HA 0.400 5.040 4.640 0.000 0.000 0.240 265 D C -0.488 175.829 176.300 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 0.222 4.702 4.480 0.000 0.000 0.342 266 M C 0.630 176.939 176.300 0.015 0.000 1.058 266 M CA -0.303 54.999 55.300 0.003 0.000 0.991 266 M CB 0.767 33.366 32.600 -0.002 0.000 1.474 266 M HN 0.367 nan 8.290 nan 0.000 0.419 267 E N 2.700 122.904 120.200 0.007 0.000 2.051 267 E HA -0.133 4.217 4.350 0.000 0.000 0.192 267 E C -0.306 176.299 176.600 0.007 0.000 0.991 267 E CA 1.281 57.684 56.400 0.005 0.000 0.799 267 E CB 0.118 29.812 29.700 -0.009 0.000 0.748 267 E HN 0.843 nan 8.360 nan 0.000 0.449 268 N N -0.674 118.027 118.700 0.002 0.000 2.961 268 N HA 0.350 5.090 4.740 0.000 0.000 0.245 268 N C -1.010 174.498 175.510 -0.004 0.000 1.404 268 N CA -0.812 52.240 53.050 0.003 0.000 0.880 268 N CB 0.933 39.419 38.487 -0.002 0.000 1.461 268 N HN 0.052 nan 8.380 nan 0.000 0.510 269 I N -3.061 117.505 120.570 -0.006 0.000 3.206 269 I HA 0.757 4.927 4.170 0.000 0.000 0.313 269 I C -1.124 174.972 176.117 -0.035 0.000 1.103 269 I CA -1.330 59.960 61.300 -0.016 0.000 0.985 269 I CB 2.304 40.298 38.000 -0.011 0.000 1.240 269 I HN 0.595 nan 8.210 nan 0.000 0.464 270 I N 2.694 123.241 120.570 -0.038 0.000 2.611 270 I HA 0.437 4.607 4.170 0.000 0.000 0.287 270 I C -1.783 174.311 176.117 -0.040 0.000 1.184 270 I CA -0.425 60.844 61.300 -0.050 0.000 1.054 270 I CB 1.707 39.687 38.000 -0.034 0.000 1.257 270 I HN 0.548 nan 8.210 nan 0.000 0.435 271 L N 7.050 128.236 121.223 -0.061 0.000 2.334 271 L HA 0.716 5.056 4.340 0.000 0.000 0.276 271 L C -0.072 176.814 176.870 0.027 0.000 1.014 271 L CA -0.210 54.628 54.840 -0.002 0.000 0.815 271 L CB 1.965 44.023 42.059 -0.003 0.000 1.268 271 L HN 0.729 nan 8.230 nan 0.000 0.428 272 S N 0.861 116.606 115.700 0.075 0.000 2.843 272 S HA 0.564 5.034 4.470 0.000 0.000 0.301 272 S C -1.372 173.281 174.600 0.087 0.000 1.206 272 S CA -1.099 57.138 58.200 0.062 0.000 0.875 272 S CB 1.687 64.904 63.200 0.029 0.000 1.248 272 S HN 0.561 nan 8.310 nan 0.000 0.555 273 K N 0.805 121.238 120.400 0.055 0.000 2.235 273 K HA 0.432 4.752 4.320 0.000 0.000 0.266 273 K C -0.664 175.962 176.600 0.043 0.000 0.980 273 K CA -0.671 55.647 56.287 0.051 0.000 0.849 273 K CB 0.885 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 3.056 121.786 118.700 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 0.594 175.193 174.600 -0.003 0.000 1.445 284 S CA -0.212 57.988 58.200 -0.000 0.000 1.084 284 S CB 0.431 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 0.723 120.521 119.800 -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 -2.708 111.841 114.554 -0.008 0.000 3.275 286 T HA 0.289 4.639 4.350 0.000 0.000 0.298 286 T C 0.606 175.299 174.700 -0.011 0.000 0.988 286 T CA -0.530 61.564 62.100 -0.011 0.000 0.936 286 T CB 0.339 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 -0.118 176.173 176.300 -0.015 0.000 1.241 287 R CA -0.023 56.072 56.100 -0.009 0.000 1.141 287 R CB 0.064 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 -2.305 112.231 114.554 -0.030 0.000 2.916 288 T HA 0.629 4.979 4.350 0.000 0.000 0.305 288 T C -0.021 174.626 174.700 -0.088 0.000 1.119 288 T CA -0.934 61.138 62.100 -0.046 0.000 1.008 288 T CB 1.946 70.793 68.868 -0.035 0.000 1.129 288 T HN 0.251 nan 8.240 nan 0.000 0.480 289 I N -0.237 120.249 120.570 -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 0.051 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 -0.223 176.386 176.600 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 -0.285 175.258 175.510 0.056 0.000 1.294 292 N CA 0.074 53.145 53.050 0.036 0.000 0.924 292 N CB 0.536 39.044 38.487 0.034 0.000 1.186 292 N HN 0.605 nan 8.380 nan 0.000 0.495 293 T N -3.890 110.691 114.554 0.045 0.000 2.883 293 T HA 0.661 5.011 4.350 0.000 0.000 0.301 293 T C -1.078 173.646 174.700 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 0.168 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 1.197 64.416 63.200 0.032 0.000 0.988 294 S HN 0.863 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 -0.230 174.484 174.700 0.024 0.000 1.014 295 T CA -0.815 61.305 62.100 0.032 0.000 1.037 295 T CB 1.388 70.291 68.868 0.059 0.000 1.006 295 T HN 0.613 nan 8.240 nan 0.000 0.468 296 S N 1.190 116.868 115.700 -0.037 0.000 2.537 296 S HA 0.535 5.005 4.470 0.000 0.000 0.270 296 S C -0.896 173.569 174.600 -0.226 0.000 1.142 296 S CA -1.194 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 1.700 121.977 120.500 -0.373 0.000 2.458 297 R HA 0.302 4.642 4.340 0.000 0.000 0.303 297 R C 0.446 176.637 176.300 -0.182 0.000 1.013 297 R CA 0.465 56.311 56.100 -0.422 0.000 1.026 297 R CB 0.186 30.242 30.300 -0.406 0.000 0.948 297 R HN 0.866 nan 8.270 nan 0.000 0.417 298 T N 0.381 114.866 114.554 -0.115 0.000 2.934 298 T HA 0.173 4.523 4.350 0.000 0.000 0.283 298 T C -0.117 174.619 174.700 0.061 0.000 1.005 298 T CA -0.622 61.460 62.100 -0.030 0.000 1.041 298 T CB 1.537 70.391 68.868 -0.024 0.000 1.042 298 T HN 0.732 nan 8.240 nan 0.000 0.505 299 H N 1.073 120.107 119.070 -0.061 0.000 2.716 299 H HA 0.306 4.862 4.556 0.000 0.000 0.230 299 H C 0.280 175.627 175.328 0.031 0.000 1.401 299 H CA -0.077 55.950 56.048 -0.036 0.000 1.168 299 H CB -0.494 29.201 29.762 -0.112 0.000 1.935 299 H HN 1.030 nan 8.280 nan 0.000 0.538 300 T N -0.966 113.568 114.554 -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 0.571 62.659 62.100 -0.019 0.000 1.224 300 T CB 0.227 69.082 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 64.114 63.200 0.143 0.000 1.053 301 S HN 0.839 nan 8.310 nan 0.000 0.539 302 E N 0.555 120.772 120.200 0.028 0.000 2.468 302 E HA 0.057 4.407 4.350 0.000 0.000 0.263 302 E C 0.665 177.284 176.600 0.031 0.000 1.192 302 E CA 0.008 56.419 56.400 0.018 0.000 1.016 302 E CB 0.347 30.060 29.700 0.022 0.000 0.980 302 E HN 0.509 nan 8.360 nan 0.000 0.467 303 V N -0.903 119.006 119.914 -0.009 0.000 3.815 303 V HA 0.011 4.131 4.120 0.000 0.000 0.269 303 V C 1.047 177.215 176.094 0.123 0.000 0.928 303 V CA 0.123 62.413 62.300 -0.018 0.000 0.912 303 V CB -0.033 31.712 31.823 -0.129 0.000 1.227 303 V HN 0.720 nan 8.190 nan 0.000 0.404 304 H N 0.304 119.357 119.070 -0.027 0.000 2.716 304 H HA 0.468 5.024 4.556 0.000 0.000 0.327 304 H C 1.312 176.632 175.328 -0.015 0.000 1.135 304 H CA 0.340 56.380 56.048 -0.015 0.000 1.611 304 H CB -0.062 29.692 29.762 -0.014 0.000 1.596 304 H HN 0.805 nan 8.280 nan 0.000 0.725 305 G N -0.094 108.796 108.800 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 -0.508 174.416 174.900 0.041 0.000 0.809 305 G CA -0.266 44.876 45.100 0.070 0.000 0.700 305 G HN 0.621 nan 8.290 nan 0.000 0.367 306 N N -0.597 118.110 118.700 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 0.321 38.816 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 0.279 177.808 177.584 -0.092 0.000 1.142 307 A CA -0.346 51.627 52.037 -0.106 0.000 0.812 307 A CB 0.361 19.267 19.000 -0.157 0.000 1.074 307 A HN 0.296 nan 8.150 nan 0.000 0.497 308 E N 1.720 121.884 120.200 -0.060 0.000 1.774 308 E HA 0.233 4.583 4.350 0.000 0.000 0.265 308 E C -0.070 176.522 176.600 -0.014 0.000 1.207 308 E CA -0.250 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 0.562 176.706 176.094 0.082 0.000 1.045 309 V CA -1.171 61.119 62.300 -0.018 0.000 0.945 309 V CB 0.969 32.605 31.823 -0.311 0.000 0.993 309 V HN 0.516 nan 8.190 nan 0.000 0.464 310 H N 3.471 122.563 119.070 0.037 0.000 2.948 310 H HA 0.254 4.810 4.556 0.000 0.000 0.351 310 H C 1.160 176.566 175.328 0.129 0.000 1.079 310 H CA -0.034 56.056 56.048 0.070 0.000 1.407 310 H CB 0.778 30.575 29.762 0.059 0.000 1.373 310 H HN 0.956 nan 8.280 nan 0.000 0.605 311 A N 2.857 125.762 122.820 0.142 0.000 2.292 311 A HA -0.120 4.200 4.320 0.000 0.000 0.209 311 A C 1.810 179.453 177.584 0.098 0.000 1.209 311 A CA 1.171 53.282 52.037 0.124 0.000 0.746 311 A CB -0.671 18.393 19.000 0.106 0.000 0.764 311 A HN 0.693 nan 8.150 nan 0.000 0.492 312 S N -1.785 113.913 115.700 -0.003 0.000 2.575 312 S HA 0.107 4.577 4.470 0.000 0.000 0.215 312 S C 1.120 175.647 174.600 -0.123 0.000 0.966 312 S CA -0.173 58.016 58.200 -0.018 0.000 0.911 312 S CB -0.364 62.899 63.200 0.104 0.000 0.780 312 S HN 0.681 nan 8.310 nan 0.000 0.514 313 F N 1.337 121.074 119.950 -0.354 0.000 2.293 313 F HA 0.109 4.636 4.527 0.000 0.000 0.300 313 F C 0.570 176.109 175.800 -0.434 0.000 1.086 313 F CA 0.919 58.669 58.000 -0.417 0.000 1.375 313 F CB -0.070 38.650 39.000 -0.466 0.000 1.045 313 F HN 0.156 nan 8.300 nan 0.000 0.516 314 F N 0.557 120.463 119.950 -0.073 0.000 2.819 314 F HA 0.197 4.724 4.527 0.000 0.000 0.294 314 F C 0.379 176.116 175.800 -0.105 0.000 1.166 314 F CA -0.640 57.297 58.000 -0.103 0.000 1.374 314 F CB -0.529 38.475 39.000 0.007 0.000 0.956 314 F HN -0.176 nan 8.300 nan 0.000 0.509 315 D N -0.245 120.128 120.400 -0.046 0.000 2.569 315 D HA 0.411 5.051 4.640 0.000 0.000 0.266 315 D C 0.216 176.468 176.300 -0.081 0.000 1.164 315 D CA -0.412 53.571 54.000 -0.028 0.000 1.071 315 D CB 1.792 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 0.489 121.027 120.570 -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 0.039 61.301 61.300 -0.063 0.000 1.308 316 I CB 1.010 38.989 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 0.316 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 -1.357 107.391 108.800 -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 0.267 115.926 115.700 -0.068 0.000 2.443 319 S HA -0.253 4.217 4.470 0.000 0.000 0.241 319 S C 1.252 175.703 174.600 -0.247 0.000 1.257 319 S CA 1.244 59.406 58.200 -0.064 0.000 1.628 319 S CB -1.156 62.006 63.200 -0.064 0.000 2.116 319 S HN 0.839 nan 8.310 nan 0.000 0.638 320 V N 3.729 123.396 119.914 -0.412 0.000 2.106 320 V HA 0.021 4.141 4.120 0.000 0.000 0.235 320 V C 1.555 177.491 176.094 -0.262 0.000 1.454 320 V CA 0.923 62.904 62.300 -0.531 0.000 1.458 320 V CB -0.492 31.062 31.823 -0.448 0.000 1.506 320 V HN 0.761 nan 8.190 nan 0.000 0.498 321 S N 2.233 117.842 115.700 -0.153 0.000 2.537 321 S HA 0.001 4.471 4.470 0.000 0.000 0.240 321 S C 1.486 176.023 174.600 -0.106 0.000 0.981 321 S CA 0.357 58.516 58.200 -0.069 0.000 0.948 321 S CB -0.424 62.778 63.200 0.004 0.000 0.759 321 S HN 1.684 nan 8.310 nan 0.000 0.531 322 A N 0.493 123.217 122.820 -0.160 0.000 2.511 322 A HA 0.086 4.406 4.320 0.000 0.000 0.297 322 A C 1.721 179.132 177.584 -0.290 0.000 1.476 322 A CA 0.958 52.878 52.037 -0.195 0.000 0.757 322 A CB -2.128 16.765 19.000 -0.180 0.000 1.072 322 A HN 2.100 nan 8.150 nan 0.000 0.413 323 G N -1.678 106.987 108.800 -0.224 0.000 5.356 323 G HA2 -0.073 3.887 3.960 0.000 0.000 0.309 323 G HA3 -0.073 3.887 3.960 0.000 0.000 0.309 323 G C 0.140 174.890 174.900 -0.251 0.000 1.451 323 G CA 0.814 45.718 45.100 -0.327 0.000 0.978 323 G HN 2.257 nan 8.290 nan 0.000 0.771 324 F N 1.229 121.140 119.950 -0.064 0.000 2.556 324 F HA 0.874 5.401 4.527 0.000 0.000 0.314 324 F C 0.037 175.809 175.800 -0.046 0.000 1.106 324 F CA -0.840 57.058 58.000 -0.170 0.000 0.911 324 F CB 1.785 40.555 39.000 -0.384 0.000 1.190 324 F HN 0.887 nan 8.300 nan 0.000 0.448 325 S N 1.147 116.945 115.700 0.162 0.000 2.697 325 S HA 0.522 4.992 4.470 0.000 0.000 0.289 325 S C -1.182 173.502 174.600 0.141 0.000 1.149 325 S CA -1.244 57.044 58.200 0.148 0.000 0.850 325 S CB 1.384 64.624 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 -0.343 175.224 175.510 0.096 0.000 1.248 326 N CA 0.767 53.889 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 2.148 117.912 115.700 0.108 0.000 2.758 327 S HA 0.069 4.539 4.470 0.000 0.000 0.278 327 S C -2.089 172.574 174.600 0.104 0.000 0.905 327 S CA -0.888 57.367 58.200 0.092 0.000 0.960 327 S CB 0.179 63.420 63.200 0.068 0.000 1.211 327 S HN 0.531 nan 8.310 nan 0.000 0.462 328 N N 1.732 120.495 118.700 0.104 0.000 2.372 328 N HA 0.615 5.355 4.740 0.000 0.000 0.291 328 N C -1.458 174.096 175.510 0.074 0.000 1.024 328 N CA -0.392 52.720 53.050 0.103 0.000 0.873 328 N CB 1.802 40.375 38.487 0.142 0.000 1.206 328 N HN 0.504 nan 8.380 nan 0.000 0.486 329 S N 0.680 116.404 115.700 0.041 0.000 2.668 329 S HA 0.479 4.949 4.470 0.000 0.000 0.277 329 S C -1.115 173.462 174.600 -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 63.516 63.200 0.012 0.000 1.051 329 S HN 0.487 nan 8.310 nan 0.000 0.484 330 S N 3.116 118.791 115.700 -0.041 0.000 2.482 330 S HA 0.710 5.180 4.470 0.000 0.000 0.303 330 S C -0.482 174.092 174.600 -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 2.821 117.346 114.554 -0.050 0.000 2.771 331 T HA 0.557 4.907 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 0.879 69.731 68.868 -0.025 0.000 0.930 331 T HN 0.836 nan 8.240 nan 0.000 0.447 332 V N 1.519 121.429 119.914 -0.008 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 61.120 62.300 0.003 0.000 0.926 332 V CB 1.059 32.887 31.823 0.008 0.000 0.992 332 V HN 0.957 nan 8.190 nan 0.000 0.457 333 A N 5.615 128.441 122.820 0.009 0.000 2.343 333 A HA 0.859 5.179 4.320 0.000 0.000 0.316 333 A C -0.447 177.160 177.584 0.040 0.000 1.104 333 A CA -0.806 51.236 52.037 0.007 0.000 0.768 333 A CB 0.836 19.832 19.000 -0.006 0.000 1.213 333 A HN 0.899 nan 8.150 nan 0.000 0.456 334 I N 1.646 122.254 120.570 0.063 0.000 2.396 334 I HA 0.171 4.341 4.170 0.000 0.000 0.292 334 I C 0.061 176.293 176.117 0.191 0.000 0.999 334 I CA -0.747 60.632 61.300 0.131 0.000 1.310 334 I CB 1.202 39.320 38.000 0.197 0.000 1.404 334 I HN 0.597 nan 8.210 nan 0.000 0.496 335 D N 5.846 126.373 120.400 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 0.265 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 1.529 120.724 119.070 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 55.881 56.048 0.277 0.000 1.219 336 H CB -0.320 29.563 29.762 0.202 0.000 1.421 336 H HN 0.055 nan 8.280 nan 0.000 0.555 337 S N 0.630 116.238 115.700 -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 -0.201 57.912 58.200 -0.145 0.000 0.970 337 S CB 0.273 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 0.215 121.484 121.223 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 54.552 54.840 0.095 0.000 0.818 338 L CB 1.826 43.948 42.059 0.105 0.000 1.284 338 L HN 0.614 nan 8.230 nan 0.000 0.424 339 S N 1.372 117.096 115.700 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 -0.114 58.092 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 0.695 121.921 121.223 0.004 0.000 2.928 340 L HA 0.562 4.902 4.340 0.000 0.000 0.162 340 L C 1.959 178.838 176.870 0.015 0.000 1.540 340 L CA -0.109 54.731 54.840 0.001 0.000 1.836 340 L CB -0.451 41.605 42.059 -0.005 0.000 2.626 340 L HN 0.291 nan 8.230 nan 0.000 0.549 341 A N -0.017 122.812 122.820 0.014 0.000 2.961 341 A HA 0.119 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 0.877 52.927 52.037 0.022 0.000 0.794 341 A CB -1.388 17.621 19.000 0.015 0.000 1.008 341 A HN 0.751 nan 8.150 nan 0.000 0.519 342 G N 0.269 109.087 108.800 0.030 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 0.097 175.017 174.900 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 0.128 4.478 4.350 0.000 0.000 0.272 343 E C -0.248 176.397 176.600 0.075 0.000 0.990 343 E CA 0.305 56.735 56.400 0.050 0.000 0.971 343 E CB 0.579 30.305 29.700 0.043 0.000 0.967 343 E HN 0.220 nan 8.360 nan 0.000 0.464 344 R N 0.939 121.499 120.500 0.098 0.000 2.629 344 R HA 0.262 4.602 4.340 0.000 0.000 0.266 344 R C -1.328 175.072 176.300 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 1.621 116.308 114.554 0.222 0.000 1.803 345 T HA -0.118 4.232 4.350 0.000 0.000 0.613 345 T C 0.653 175.548 174.700 0.325 0.000 0.923 345 T CA 0.532 62.771 62.100 0.230 0.000 3.257 345 T CB -0.537 68.417 68.868 0.143 0.000 1.901 345 T HN 0.648 nan 8.240 nan 0.000 0.423 346 W N 2.238 123.608 121.300 0.118 0.000 2.304 346 W HA -0.116 4.544 4.660 0.000 0.000 0.315 346 W C 2.455 179.026 176.519 0.088 0.000 1.233 346 W CA 1.623 59.065 57.345 0.161 0.000 1.261 346 W CB -1.224 28.407 29.460 0.285 0.000 1.150 346 W HN 0.948 nan 8.180 nan 0.000 0.494 347 A N 0.244 123.206 122.820 0.238 0.000 1.848 347 A HA -0.279 4.041 4.320 0.000 0.000 0.217 347 A C 1.970 179.567 177.584 0.022 0.000 1.220 347 A CA 2.278 54.305 52.037 -0.016 0.000 0.645 347 A CB -1.057 17.943 19.000 -0.001 0.000 0.842 347 A HN 0.256 nan 8.150 nan 0.000 0.451 348 E N -0.540 119.699 120.200 0.065 0.000 2.160 348 E HA -0.135 4.215 4.350 0.000 0.000 0.195 348 E C 2.116 178.743 176.600 0.044 0.000 0.991 348 E CA 1.610 58.041 56.400 0.051 0.000 0.810 348 E CB -0.847 28.887 29.700 0.057 0.000 0.742 348 E HN 0.680 nan 8.360 nan 0.000 0.466 349 T N 0.860 115.453 114.554 0.064 0.000 2.849 349 T HA -0.127 4.223 4.350 0.000 0.000 0.270 349 T C 1.873 176.583 174.700 0.016 0.000 1.066 349 T CA 1.275 63.399 62.100 0.040 0.000 1.130 349 T CB -0.072 68.819 68.868 0.038 0.000 0.864 349 T HN 0.158 nan 8.240 nan 0.000 0.481 350 M N -0.389 119.223 119.600 0.019 0.000 2.615 350 M HA 0.314 4.794 4.480 0.000 0.000 0.262 350 M C 1.317 177.619 176.300 0.003 0.000 1.198 350 M CA 0.436 55.742 55.300 0.010 0.000 1.165 350 M CB 0.761 33.374 32.600 0.022 0.000 1.310 350 M HN 0.322 nan 8.290 nan 0.000 0.494 351 G N 2.344 111.144 108.800 -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 -0.718 174.177 174.900 -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 0.694 121.911 121.223 -0.011 0.000 2.322 352 L HA 0.653 4.993 4.340 0.000 0.000 0.281 352 L C -0.117 176.776 176.870 0.039 0.000 1.014 352 L CA -1.120 53.726 54.840 0.009 0.000 0.815 352 L CB 1.661 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 0.194 118.829 118.700 -0.108 0.000 2.357 353 N HA 0.242 4.982 4.740 0.000 0.000 0.284 353 N C 0.484 175.653 175.510 -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 0.637 114.699 114.554 -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 1.960 63.718 62.100 -0.570 0.000 1.133 354 T CB -0.095 68.555 68.868 -0.362 0.000 0.830 354 T HN 0.677 nan 8.240 nan 0.000 0.512 355 A N 0.384 123.098 122.820 -0.177 0.000 2.379 355 A HA 0.247 4.567 4.320 0.000 0.000 0.236 355 A C 0.421 177.977 177.584 -0.048 0.000 1.272 355 A CA -0.277 51.710 52.037 -0.085 0.000 0.886 355 A CB 0.343 19.300 19.000 -0.071 0.000 0.962 355 A HN 0.286 nan 8.150 nan 0.000 0.504 356 D N -0.094 120.279 120.400 -0.045 0.000 2.449 356 D HA 0.531 5.171 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 0.244 54.244 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 -2.525 112.066 114.554 0.063 0.000 2.928 357 T HA 0.695 5.045 4.350 0.000 0.000 0.296 357 T C -0.704 174.061 174.700 0.108 0.000 1.000 357 T CA -0.923 61.233 62.100 0.095 0.000 0.989 357 T CB 1.508 70.421 68.868 0.075 0.000 1.005 357 T HN 0.366 nan 8.240 nan 0.000 0.442 358 A N 3.880 126.801 122.820 0.167 0.000 2.301 358 A HA 0.782 5.102 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 0.577 19.818 19.000 0.402 0.000 1.134 358 A HN 1.072 nan 8.150 nan 0.000 0.501 359 R N 1.717 122.289 120.500 0.120 0.000 2.540 359 R HA 0.758 5.098 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 1.637 122.887 121.223 0.045 0.000 2.330 360 L HA 0.596 4.936 4.340 0.000 0.000 0.271 360 L C -1.213 175.665 176.870 0.014 0.000 1.013 360 L CA -0.533 54.321 54.840 0.023 0.000 0.816 360 L CB 1.933 44.000 42.059 0.012 0.000 1.287 360 L HN 0.920 nan 8.230 nan 0.000 0.435 361 N N 2.257 120.959 118.700 0.003 0.000 2.504 361 N HA 0.816 5.556 4.740 0.000 0.000 0.268 361 N C -2.086 173.419 175.510 -0.008 0.000 1.184 361 N CA 0.148 53.198 53.050 -0.000 0.000 0.875 361 N CB 2.381 40.869 38.487 0.001 0.000 1.630 361 N HN 1.004 nan 8.380 nan 0.000 0.486 362 A N 1.641 124.456 122.820 -0.009 0.000 2.586 362 A HA 0.541 4.861 4.320 0.000 0.000 0.290 362 A C -1.813 175.761 177.584 -0.016 0.000 1.086 362 A CA -0.760 51.269 52.037 -0.013 0.000 0.665 362 A CB 1.086 20.078 19.000 -0.015 0.000 1.279 362 A HN 0.596 nan 8.150 nan 0.000 0.423 363 N N 0.312 119.002 118.700 -0.016 0.000 2.392 363 N HA 0.677 5.417 4.740 0.000 0.000 0.283 363 N C -0.961 174.533 175.510 -0.026 0.000 1.003 363 N CA -0.086 52.954 53.050 -0.017 0.000 0.892 363 N CB 1.608 40.089 38.487 -0.010 0.000 1.193 363 N HN 0.732 nan 8.380 nan 0.000 0.487 364 I N -1.357 119.187 120.570 -0.044 0.000 3.174 364 I HA 0.693 4.863 4.170 0.000 0.000 0.313 364 I C -0.707 175.364 176.117 -0.076 0.000 1.155 364 I CA -1.198 60.056 61.300 -0.077 0.000 0.977 364 I CB 1.706 39.615 38.000 -0.152 0.000 1.248 364 I HN 0.412 nan 8.210 nan 0.000 0.453 365 R N 1.161 121.606 120.500 -0.091 0.000 2.535 365 R HA 0.511 4.851 4.340 0.000 0.000 0.274 365 R C -1.951 174.308 176.300 -0.069 0.000 1.090 365 R CA -0.786 55.317 56.100 0.005 0.000 0.930 365 R CB 0.629 31.020 30.300 0.151 0.000 1.223 365 R HN 0.573 nan 8.270 nan 0.000 0.441 366 Y N 1.015 121.357 120.300 0.070 0.000 2.397 366 Y HA 0.315 4.865 4.550 0.000 0.000 0.335 366 Y C 0.570 176.405 175.900 -0.110 0.000 1.213 366 Y CA 0.017 58.087 58.100 -0.050 0.000 1.391 366 Y CB 1.309 39.717 38.460 -0.088 0.000 1.293 366 Y HN 0.387 nan 8.280 nan 0.000 0.557 367 V N 3.826 123.621 119.914 -0.199 0.000 2.668 367 V HA 0.376 4.496 4.120 0.000 0.000 0.304 367 V C -1.363 174.439 176.094 -0.486 0.000 1.071 367 V CA -0.835 61.176 62.300 -0.481 0.000 0.894 367 V CB 1.713 33.016 31.823 -0.868 0.000 1.008 367 V HN 0.837 nan 8.190 nan 0.000 0.425 368 N N 3.676 122.148 118.700 -0.380 0.000 2.462 368 N HA 0.274 5.014 4.740 0.000 0.000 0.242 368 N C 0.880 176.218 175.510 -0.288 0.000 1.010 368 N CA 0.604 53.458 53.050 -0.326 0.000 0.939 368 N CB 1.759 40.079 38.487 -0.279 0.000 1.127 368 N HN 0.802 nan 8.380 nan 0.000 0.509 369 T N 0.830 115.238 114.554 -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 0.515 62.518 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 0.415 nan 8.240 nan 0.000 0.498 370 G N 1.053 109.700 108.800 -0.255 0.000 2.268 370 G HA2 0.213 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 0.993 175.753 174.900 -0.233 0.000 1.413 370 G CA 1.185 46.078 45.100 -0.345 0.000 1.094 370 G HN 0.583 nan 8.290 nan 0.000 0.581 371 T N -4.127 110.296 114.554 -0.218 0.000 3.087 371 T HA 0.625 4.975 4.350 0.000 0.000 0.283 371 T C 0.231 174.926 174.700 -0.009 0.000 0.956 371 T CA 0.843 62.898 62.100 -0.075 0.000 0.894 371 T CB 0.266 69.134 68.868 0.000 0.000 1.160 371 T HN 1.294 nan 8.240 nan 0.000 0.532 372 A N 2.547 125.353 122.820 -0.023 0.000 2.449 372 A HA 0.857 5.177 4.320 0.000 0.000 0.302 372 A C -3.137 174.467 177.584 0.034 0.000 1.048 372 A CA -2.041 50.071 52.037 0.126 0.000 0.708 372 A CB 1.720 20.963 19.000 0.405 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 -0.051 63.118 63.100 0.115 0.000 0.794 373 P CB 0.988 32.779 31.700 0.152 0.000 0.955 374 I N 2.581 123.178 120.570 0.046 0.000 2.392 374 I HA 0.190 4.360 4.170 0.000 0.000 0.295 374 I C 0.805 177.021 176.117 0.164 0.000 0.985 374 I CA -0.591 60.784 61.300 0.126 0.000 1.221 374 I CB 1.196 39.126 38.000 -0.116 0.000 1.366 374 I HN 0.346 nan 8.210 nan 0.000 0.467 375 Y N 4.038 124.425 120.300 0.144 0.000 2.458 375 Y HA 0.035 4.585 4.550 0.000 0.000 0.254 375 Y C 1.291 177.238 175.900 0.079 0.000 1.120 375 Y CA -0.009 58.155 58.100 0.108 0.000 1.282 375 Y CB 0.200 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 -2.422 116.390 118.700 0.187 0.000 2.842 376 N HA -0.007 4.733 4.740 0.000 0.000 0.345 376 N C -0.286 175.252 175.510 0.046 0.000 0.919 376 N CA -0.022 53.094 53.050 0.110 0.000 1.631 376 N CB 0.321 38.881 38.487 0.122 0.000 0.873 376 N HN -0.209 nan 8.380 nan 0.000 1.548 377 V N 2.192 122.143 119.914 0.061 0.000 2.790 377 V HA 0.018 4.138 4.120 0.000 0.000 0.304 377 V C 0.128 176.197 176.094 -0.043 0.000 1.142 377 V CA 0.303 62.617 62.300 0.022 0.000 1.282 377 V CB -0.336 31.528 31.823 0.068 0.000 0.877 377 V HN 0.300 nan 8.190 nan 0.000 0.504 378 L N 6.985 128.129 121.223 -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 -1.946 52.718 54.840 -0.294 0.000 0.818 378 L CB 1.893 43.594 42.059 -0.596 0.000 1.306 378 L HN 0.416 nan 8.230 nan 0.000 0.430 379 P HA 0.060 nan 4.420 nan 0.000 0.264 379 P C -0.742 176.580 177.300 0.037 0.000 1.183 379 P CA 0.071 63.172 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 1.754 116.349 114.554 0.069 0.000 4.098 380 T HA 0.103 4.453 4.350 0.000 0.000 0.291 380 T C 0.544 175.299 174.700 0.092 0.000 1.440 380 T CA -0.065 62.077 62.100 0.071 0.000 1.164 380 T CB -0.934 67.965 68.868 0.052 0.000 1.313 380 T HN 0.331 nan 8.240 nan 0.000 0.951 381 T N 2.637 117.271 114.554 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 -0.640 61.530 62.100 0.117 0.000 1.139 381 T CB 0.187 69.144 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 -0.406 174.209 174.600 0.026 0.000 1.096 382 S CA -1.080 57.142 58.200 0.037 0.000 1.063 382 S CB 1.249 64.469 63.200 0.033 0.000 1.042 382 S HN 0.802 nan 8.310 nan 0.000 0.494 383 L N 3.890 125.123 121.223 0.017 0.000 2.255 383 L HA 0.542 4.882 4.340 0.000 0.000 0.289 383 L C -1.079 175.795 176.870 0.007 0.000 1.046 383 L CA -0.594 54.251 54.840 0.008 0.000 0.816 383 L CB 0.660 42.721 42.059 0.002 0.000 1.197 383 L HN 0.634 nan 8.230 nan 0.000 0.427 384 V N 5.199 125.116 119.914 0.005 0.000 2.834 384 V HA 0.459 4.579 4.120 0.000 0.000 0.313 384 V C -0.397 175.693 176.094 -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 2.885 124.103 121.223 -0.009 0.000 2.406 385 L HA 0.877 5.217 4.340 0.000 0.000 0.272 385 L C 0.319 177.178 176.870 -0.019 0.000 0.980 385 L CA 1.247 56.077 54.840 -0.017 0.000 0.831 385 L CB 0.772 42.820 42.059 -0.019 0.000 1.253 385 L HN 1.000 nan 8.230 nan 0.000 0.406 386 G N 4.697 113.482 108.800 -0.026 0.000 2.779 386 G HA2 -0.308 3.652 3.960 0.000 0.000 0.284 386 G HA3 -0.308 3.652 3.960 0.000 0.000 0.284 386 G C 0.679 175.565 174.900 -0.022 0.000 1.326 386 G CA 0.452 45.536 45.100 -0.027 0.000 0.983 386 G HN 0.653 nan 8.290 nan 0.000 0.555 387 K N 0.874 121.263 120.400 -0.019 0.000 2.436 387 K HA 0.210 4.530 4.320 0.000 0.000 0.198 387 K C 1.298 177.891 176.600 -0.011 0.000 1.174 387 K CA 0.982 57.259 56.287 -0.017 0.000 0.951 387 K CB 0.548 33.036 32.500 -0.020 0.000 1.040 387 K HN 0.608 nan 8.250 nan 0.000 0.536 388 N N -1.061 117.634 118.700 -0.009 0.000 1.899 388 N HA -0.049 4.691 4.740 0.000 0.000 0.223 388 N C -0.638 174.871 175.510 -0.001 0.000 1.411 388 N CA -0.279 52.768 53.050 -0.005 0.000 0.737 388 N CB 0.100 38.582 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 -0.350 175.653 176.000 0.005 0.000 1.273 389 Q CA 0.156 55.961 55.803 0.003 0.000 0.898 389 Q CB -0.119 28.621 28.738 0.003 0.000 1.545 389 Q HN 0.393 nan 8.270 nan 0.000 0.538 390 T N -0.256 114.303 114.554 0.008 0.000 2.771 390 T HA 0.123 4.473 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 -0.247 61.859 62.100 0.010 0.000 1.163 390 T CB 0.199 69.074 68.868 0.012 0.000 0.876 390 T HN 0.476 nan 8.240 nan 0.000 0.545 391 L N 1.853 123.083 121.223 0.011 0.000 2.156 391 L HA 0.317 4.657 4.340 0.000 0.000 0.208 391 L C 1.429 178.309 176.870 0.016 0.000 1.095 391 L CA 0.761 55.609 54.840 0.013 0.000 0.770 391 L CB -0.544 41.520 42.059 0.008 0.000 0.914 391 L HN 0.957 nan 8.230 nan 0.000 0.439 392 A N -0.778 122.051 122.820 0.015 0.000 2.571 392 A HA 0.473 4.793 4.320 0.000 0.000 0.296 392 A C -0.583 177.012 177.584 0.018 0.000 1.005 392 A CA -0.380 51.667 52.037 0.017 0.000 0.682 392 A CB 0.549 19.558 19.000 0.016 0.000 1.292 392 A HN 0.017 nan 8.150 nan 0.000 0.420 393 T N 0.240 114.807 114.554 0.022 0.000 2.809 393 T HA 0.647 4.997 4.350 0.000 0.000 0.296 393 T C -0.223 174.496 174.700 0.033 0.000 1.015 393 T CA -0.348 61.769 62.100 0.028 0.000 0.954 393 T CB -0.069 68.817 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 60.733 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 5.552 125.986 120.400 0.056 0.000 3.202 395 K HA 0.441 4.761 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 55.780 56.287 0.044 0.000 0.979 395 K CB 0.633 33.151 32.500 0.031 0.000 0.863 395 K HN 0.854 nan 8.250 nan 0.000 0.479 396 A N 2.673 125.516 122.820 0.038 0.000 2.589 396 A HA -0.133 4.187 4.320 0.000 0.000 0.259 396 A C -0.151 177.417 177.584 -0.027 0.000 1.000 396 A CA 0.715 52.756 52.037 0.007 0.000 0.847 396 A CB -0.297 18.708 19.000 0.009 0.000 0.885 396 A HN 0.580 nan 8.150 nan 0.000 0.508 397 K N 1.816 122.209 120.400 -0.011 0.000 2.620 397 K HA -0.074 4.246 4.320 0.000 0.000 0.278 397 K C 0.267 176.854 176.600 -0.022 0.000 0.967 397 K CA 0.788 57.069 56.287 -0.010 0.000 1.017 397 K CB 0.201 32.702 32.500 0.002 0.000 0.853 397 K HN 0.785 nan 8.250 nan 0.000 0.504 398 E N 1.445 121.639 120.200 -0.010 0.000 2.349 398 E HA 0.096 4.446 4.350 0.000 0.000 0.262 398 E C 0.341 176.946 176.600 0.008 0.000 1.088 398 E CA -0.152 56.244 56.400 -0.005 0.000 0.899 398 E CB 0.504 30.208 29.700 0.007 0.000 1.044 398 E HN 0.534 nan 8.360 nan 0.000 0.420 399 N N 0.778 119.488 118.700 0.017 0.000 2.889 399 N HA -0.353 4.387 4.740 0.000 0.000 0.234 399 N C 1.222 176.751 175.510 0.032 0.000 0.915 399 N CA 1.717 54.785 53.050 0.031 0.000 1.025 399 N CB -0.767 37.738 38.487 0.030 0.000 1.073 399 N HN 0.728 nan 8.380 nan 0.000 0.613 400 Q N 0.394 120.208 119.800 0.023 0.000 2.234 400 Q HA -0.097 4.243 4.340 0.000 0.000 0.206 400 Q C 0.956 176.986 176.000 0.050 0.000 0.980 400 Q CA 1.265 57.086 55.803 0.030 0.000 0.869 400 Q CB -0.206 28.545 28.738 0.021 0.000 0.912 400 Q HN 0.606 nan 8.270 nan 0.000 0.436 401 L N -2.323 118.934 121.223 0.057 0.000 2.322 401 L HA 0.590 4.930 4.340 0.000 0.000 0.279 401 L C 0.078 177.000 176.870 0.086 0.000 1.036 401 L CA -0.302 54.601 54.840 0.106 0.000 0.807 401 L CB 2.399 44.560 42.059 0.170 0.000 1.226 401 L HN -0.073 nan 8.230 nan 0.000 0.433 402 S N -0.235 115.511 115.700 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 0.049 0.000 1.039 402 S HN 0.805 nan 8.310 nan 0.000 0.580 403 Q N 1.188 120.992 119.800 0.007 0.000 2.392 403 Q HA 0.394 4.734 4.340 0.000 0.000 0.262 403 Q C -0.609 175.324 176.000 -0.112 0.000 1.003 403 Q CA 0.322 56.077 55.803 -0.081 0.000 0.888 403 Q CB 0.318 28.956 28.738 -0.166 0.000 1.260 403 Q HN 0.196 nan 8.270 nan 0.000 0.435 404 I N 1.634 122.080 120.570 -0.206 0.000 2.440 404 I HA 0.122 4.292 4.170 0.000 0.000 0.294 404 I C -0.480 175.514 176.117 -0.206 0.000 0.995 404 I CA -0.513 60.608 61.300 -0.299 0.000 1.306 404 I CB 0.941 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 6.950 128.074 121.223 -0.166 0.000 2.475 405 L HA 0.627 4.967 4.340 0.000 0.000 0.253 405 L C 0.401 177.183 176.870 -0.146 0.000 1.137 405 L CA -0.321 54.448 54.840 -0.118 0.000 1.058 405 L CB -0.742 41.268 42.059 -0.081 0.000 1.382 405 L HN 0.700 nan 8.230 nan 0.000 0.416 406 A N 4.898 127.636 122.820 -0.137 0.000 2.386 406 A HA 0.553 4.873 4.320 0.000 0.000 0.246 406 A C -2.299 175.219 177.584 -0.111 0.000 1.089 406 A CA -0.970 51.003 52.037 -0.106 0.000 0.790 406 A CB -0.537 18.412 19.000 -0.085 0.000 1.042 406 A HN 0.579 nan 8.150 nan 0.000 0.497 407 P HA 0.017 nan 4.420 nan 0.000 0.266 407 P C -0.536 176.706 177.300 -0.098 0.000 1.195 407 P CA 0.335 63.370 63.100 -0.109 0.000 0.768 407 P CB 0.141 31.794 31.700 -0.077 0.000 0.838 408 N N 1.294 119.919 118.700 -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 37.121 38.487 -0.039 0.000 0.910 408 N HN 0.568 nan 8.380 nan 0.000 0.548 409 N N 0.395 119.007 118.700 -0.148 0.000 3.134 409 N HA 0.225 4.965 4.740 0.000 0.000 0.235 409 N C -1.630 173.805 175.510 -0.124 0.000 1.092 409 N CA -0.457 52.567 53.050 -0.044 0.000 1.038 409 N CB 0.549 39.006 38.487 -0.050 0.000 1.684 409 N HN 0.103 nan 8.380 nan 0.000 0.551 410 Y N 2.284 122.544 120.300 -0.067 0.000 2.307 410 Y HA 0.195 4.745 4.550 0.000 0.000 0.324 410 Y C 1.396 177.278 175.900 -0.030 0.000 1.238 410 Y CA -0.233 57.841 58.100 -0.043 0.000 1.280 410 Y CB 0.363 38.802 38.460 -0.036 0.000 1.248 410 Y HN 0.629 nan 8.280 nan 0.000 0.508 411 Y N 4.127 124.483 120.300 0.094 0.000 1.978 411 Y HA -0.114 4.436 4.550 0.000 0.000 0.247 411 Y C -1.353 174.588 175.900 0.068 0.000 1.102 411 Y CA 0.798 58.944 58.100 0.077 0.000 1.069 411 Y CB -1.394 37.176 38.460 0.183 0.000 0.954 411 Y HN 0.356 nan 8.280 nan 0.000 0.488 412 P HA 0.067 nan 4.420 nan 0.000 0.277 412 P C -0.770 176.466 177.300 -0.107 0.000 1.354 412 P CA 0.225 63.183 63.100 -0.237 0.000 0.891 412 P CB 0.561 32.307 31.700 0.078 0.000 1.058 413 S N 4.412 120.019 115.700 -0.156 0.000 3.332 413 S HA -0.139 4.331 4.470 0.000 0.000 0.398 413 S C 1.643 176.207 174.600 -0.061 0.000 1.174 413 S CA 0.086 58.240 58.200 -0.077 0.000 0.953 413 S CB 0.033 63.179 63.200 -0.090 0.000 0.664 413 S HN 0.424 nan 8.310 nan 0.000 0.491 414 K N 2.561 122.918 120.400 -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 1.791 57.990 56.287 -0.146 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 -0.021 118.635 118.700 -0.073 0.000 2.455 415 N HA 0.151 4.891 4.740 0.000 0.000 0.258 415 N C -0.113 175.368 175.510 -0.049 0.000 1.158 415 N CA -0.129 52.886 53.050 -0.058 0.000 0.893 415 N CB 0.098 38.555 38.487 -0.049 0.000 1.173 415 N HN -0.027 nan 8.380 nan 0.000 0.503 416 L N -1.563 119.631 121.223 -0.048 0.000 2.389 416 L HA 0.718 5.058 4.340 0.000 0.000 0.249 416 L C -0.628 176.230 176.870 -0.019 0.000 1.083 416 L CA -1.875 52.944 54.840 -0.035 0.000 0.876 416 L CB 1.563 43.595 42.059 -0.045 0.000 1.489 416 L HN 0.072 nan 8.230 nan 0.000 0.412 417 A N 1.476 124.294 122.820 -0.004 0.000 2.438 417 A HA 0.506 4.826 4.320 0.000 0.000 0.280 417 A C -2.337 175.266 177.584 0.032 0.000 1.160 417 A CA -0.890 51.153 52.037 0.010 0.000 0.821 417 A CB -0.924 18.085 19.000 0.014 0.000 1.101 417 A HN 0.318 nan 8.150 nan 0.000 0.515 418 P HA 0.081 nan 4.420 nan 0.000 0.269 418 P C -0.248 177.084 177.300 0.053 0.000 1.211 418 P CA 0.103 63.228 63.100 0.042 0.000 0.781 418 P CB 0.396 32.103 31.700 0.012 0.000 0.877 419 I N 0.866 121.474 120.570 0.063 0.000 2.474 419 I HA 0.333 4.503 4.170 0.000 0.000 0.287 419 I C 0.634 176.756 176.117 0.009 0.000 1.048 419 I CA -0.434 60.894 61.300 0.048 0.000 1.383 419 I CB 0.898 38.925 38.000 0.046 0.000 1.412 419 I HN 0.317 nan 8.210 nan 0.000 0.531 420 A N 7.452 130.279 122.820 0.012 0.000 2.312 420 A HA 0.731 5.051 4.320 0.000 0.000 0.328 420 A C -0.495 177.089 177.584 -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 1.838 123.057 121.223 -0.007 0.000 2.326 421 L HA 0.241 4.581 4.340 0.000 0.000 0.278 421 L C 0.257 177.130 176.870 0.004 0.000 1.092 421 L CA -0.738 54.100 54.840 -0.004 0.000 0.810 421 L CB 0.430 42.483 42.059 -0.010 0.000 1.153 421 L HN 0.795 nan 8.230 nan 0.000 0.439 422 N N 2.419 121.124 118.700 0.009 0.000 2.702 422 N HA -0.236 4.504 4.740 0.000 0.000 0.261 422 N C 0.281 175.798 175.510 0.011 0.000 0.965 422 N CA 1.023 54.080 53.050 0.012 0.000 0.795 422 N CB -0.246 38.249 38.487 0.014 0.000 0.909 422 N HN 0.811 nan 8.380 nan 0.000 0.546 423 A N -0.225 122.602 122.820 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 19.557 19.000 0.008 0.000 1.170 423 A HN 0.563 nan 8.150 nan 0.000 0.558 424 Q N -2.115 117.693 119.800 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 28.064 28.738 0.015 0.000 1.683 424 Q HN 0.227 nan 8.270 nan 0.000 0.578 429 S N 0.425 116.134 115.700 0.014 0.000 2.593 429 S HA 0.245 4.715 4.470 0.000 0.000 0.235 429 S C 0.674 175.283 174.600 0.015 0.000 1.059 429 S CA 0.464 58.672 58.200 0.014 0.000 0.953 429 S CB 0.006 63.213 63.200 0.013 0.000 0.897 429 S HN 1.436 nan 8.310 nan 0.000 0.507 430 T N 1.941 116.505 114.554 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 0.757 69.635 68.868 0.017 0.000 1.036 430 T HN -0.016 nan 8.240 nan 0.000 0.502 431 P HA 0.302 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 -0.633 62.480 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 -0.532 120.055 120.570 0.028 0.000 2.321 432 I HA 0.215 4.385 4.170 0.000 0.000 0.291 432 I C -0.056 176.087 176.117 0.043 0.000 0.998 432 I CA -0.261 61.058 61.300 0.032 0.000 1.227 432 I CB 1.262 39.278 38.000 0.028 0.000 1.368 432 I HN 0.091 nan 8.210 nan 0.000 0.466 433 T N 7.645 122.226 114.554 0.045 0.000 2.824 433 T HA 0.540 4.890 4.350 0.000 0.000 0.280 433 T C -0.323 174.419 174.700 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 4.685 124.345 119.600 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 33.448 32.600 0.125 0.000 2.110 434 M HN 0.758 nan 8.290 nan 0.000 0.449 435 N N 2.295 121.082 118.700 0.144 0.000 2.260 435 N HA -0.017 4.723 4.740 0.000 0.000 0.230 435 N C 0.519 176.172 175.510 0.238 0.000 1.323 435 N CA 0.005 53.157 53.050 0.169 0.000 0.897 435 N CB 0.317 38.881 38.487 0.129 0.000 1.146 435 N HN 0.509 nan 8.380 nan 0.000 0.460 436 Y N 0.216 120.564 120.300 0.080 0.000 1.979 436 Y HA -0.312 4.238 4.550 0.000 0.000 0.262 436 Y C 1.777 177.749 175.900 0.119 0.000 1.142 436 Y CA 2.340 60.483 58.100 0.072 0.000 1.096 436 Y CB -0.993 37.477 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 0.097 0.000 0.880 437 N CB -0.376 38.170 38.487 0.100 0.000 1.042 437 N HN 0.583 nan 8.380 nan 0.000 0.446 438 Q N 0.036 119.890 119.800 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 1.361 57.206 55.803 0.070 0.000 0.843 438 Q CB -0.329 28.456 28.738 0.078 0.000 0.904 438 Q HN 0.371 nan 8.270 nan 0.000 0.420 439 F N 1.685 121.615 119.950 -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 59.379 58.000 -0.041 0.000 1.212 439 F CB -0.410 38.563 39.000 -0.044 0.000 0.975 439 F HN -0.017 nan 8.300 nan 0.000 0.476 440 L N 0.035 121.376 121.223 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 -0.945 41.050 42.059 -0.107 0.000 0.889 440 L HN 0.229 nan 8.230 nan 0.000 0.433 441 E N -0.167 120.011 120.200 -0.036 0.000 2.070 441 E HA -0.292 4.058 4.350 0.000 0.000 0.197 441 E C 2.108 178.640 176.600 -0.114 0.000 1.004 441 E CA 1.463 57.823 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 1.721 122.857 121.223 -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 -0.487 41.391 42.059 -0.303 0.000 0.891 442 L HN 0.088 nan 8.230 nan 0.000 0.431 443 E N -0.790 119.219 120.200 -0.318 0.000 2.265 443 E HA -0.278 4.072 4.350 0.000 0.000 0.196 443 E C 2.160 178.522 176.600 -0.397 0.000 0.996 443 E CA 1.008 57.115 56.400 -0.489 0.000 0.832 443 E CB -0.018 29.540 29.700 -0.237 0.000 0.756 443 E HN 0.562 nan 8.360 nan 0.000 0.491 444 K N -0.312 119.942 120.400 -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 1.688 57.856 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 0.172 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 0.024 174.637 174.700 -0.147 0.000 1.022 445 T CA -0.373 61.640 62.100 -0.144 0.000 0.980 445 T CB 0.093 68.899 68.868 -0.103 0.000 1.044 445 T HN 0.129 nan 8.240 nan 0.000 0.501 446 K N 2.215 122.508 120.400 -0.178 0.000 3.278 446 K HA -0.210 4.110 4.320 0.000 0.000 0.270 446 K C -0.310 176.257 176.600 -0.054 0.000 0.955 446 K CA 0.756 56.964 56.287 -0.132 0.000 0.723 446 K CB -1.589 30.827 32.500 -0.140 0.000 1.382 446 K HN 0.915 nan 8.250 nan 0.000 0.461 447 Q N -0.685 119.082 119.800 -0.055 0.000 2.479 447 Q HA 0.686 5.026 4.340 0.000 0.000 0.276 447 Q C -1.388 174.592 176.000 -0.033 0.000 0.989 447 Q CA -1.240 54.543 55.803 -0.033 0.000 0.864 447 Q CB 1.503 30.217 28.738 -0.040 0.000 1.444 447 Q HN 0.129 nan 8.270 nan 0.000 0.388 448 L N 0.475 121.686 121.223 -0.020 0.000 2.250 448 L HA 0.767 5.107 4.340 0.000 0.000 0.252 448 L C -0.603 176.259 176.870 -0.014 0.000 1.054 448 L CA -1.162 53.667 54.840 -0.019 0.000 0.856 448 L CB 2.396 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 0.403 120.896 120.500 -0.011 0.000 2.750 449 R HA 0.701 5.041 4.340 0.000 0.000 0.281 449 R C -1.812 174.488 176.300 0.001 0.000 0.972 449 R CA -0.636 55.460 56.100 -0.007 0.000 0.912 449 R CB 1.790 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 3.717 124.943 121.223 0.006 0.000 2.384 450 L HA 0.338 4.678 4.340 0.000 0.000 0.261 450 L C -1.222 175.668 176.870 0.034 0.000 1.024 450 L CA -0.727 54.124 54.840 0.018 0.000 0.899 450 L CB 1.634 43.706 42.059 0.020 0.000 1.243 450 L HN 0.574 nan 8.230 nan 0.000 0.449 451 D N 1.651 122.072 120.400 0.035 0.000 2.336 451 D HA 0.269 4.909 4.640 0.000 0.000 0.249 451 D C -0.041 176.299 176.300 0.066 0.000 1.213 451 D CA 0.420 54.448 54.000 0.046 0.000 0.870 451 D CB 1.272 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 1.801 116.408 114.554 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 1.306 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 1.358 121.832 120.400 0.124 0.000 2.478 453 D HA 0.135 4.775 4.640 0.000 0.000 0.274 453 D C 0.393 176.795 176.300 0.169 0.000 1.234 453 D CA -0.618 53.448 54.000 0.110 0.000 1.069 453 D CB 0.624 41.472 40.800 0.080 0.000 1.113 453 D HN 0.474 nan 8.370 nan 0.000 0.571 454 Q N -1.013 118.827 119.800 0.068 0.000 2.155 454 Q HA 0.198 4.538 4.340 0.000 0.000 0.220 454 Q C -0.099 175.717 176.000 -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 29.828 28.738 -0.308 0.000 1.151 454 Q HN 0.299 nan 8.270 nan 0.000 0.487 455 V N 2.207 122.142 119.914 0.035 0.000 2.180 455 V HA 0.056 4.176 4.120 0.000 0.000 0.238 455 V C -0.500 175.750 176.094 0.259 0.000 1.337 455 V CA 0.209 62.554 62.300 0.074 0.000 1.338 455 V CB -1.079 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 3.545 123.875 120.300 0.050 0.000 2.344 456 Y HA 0.550 5.100 4.550 0.000 0.000 0.330 456 Y C 1.493 177.486 175.900 0.155 0.000 1.330 456 Y CA -0.894 57.227 58.100 0.035 0.000 1.479 456 Y CB 0.599 39.003 38.460 -0.093 0.000 1.428 456 Y HN 0.530 nan 8.280 nan 0.000 0.544 457 G N 0.187 109.212 108.800 0.376 0.000 2.516 457 G HA2 0.091 4.051 3.960 0.000 0.000 0.276 457 G HA3 0.091 4.051 3.960 0.000 0.000 0.276 457 G C -0.631 174.492 174.900 0.371 0.000 1.390 457 G CA -0.805 44.481 45.100 0.311 0.000 1.050 457 G HN 0.726 nan 8.290 nan 0.000 0.519 458 N N -1.593 117.235 118.700 0.213 0.000 2.294 458 N HA 0.366 5.106 4.740 0.000 0.000 0.248 458 N C -0.200 175.349 175.510 0.065 0.000 1.300 458 N CA -0.227 52.871 53.050 0.080 0.000 0.925 458 N CB 0.735 39.232 38.487 0.016 0.000 1.188 458 N HN 0.260 nan 8.380 nan 0.000 0.512 459 I N -0.098 120.378 120.570 -0.157 0.000 2.693 459 I HA 0.421 4.591 4.170 0.000 0.000 0.303 459 I C -0.413 175.551 176.117 -0.256 0.000 1.025 459 I CA -1.112 60.050 61.300 -0.229 0.000 1.086 459 I CB 1.858 39.487 38.000 -0.618 0.000 1.268 459 I HN 0.435 nan 8.210 nan 0.000 0.440 460 A N 3.175 125.834 122.820 -0.268 0.000 2.279 460 A HA 0.531 4.851 4.320 0.000 0.000 0.306 460 A C -0.134 177.383 177.584 -0.111 0.000 1.300 460 A CA -0.198 51.632 52.037 -0.345 0.000 0.925 460 A CB 0.401 19.001 19.000 -0.666 0.000 1.152 460 A HN 0.684 nan 8.150 nan 0.000 0.544 461 T N 1.636 116.115 114.554 -0.125 0.000 2.895 461 T HA 0.496 4.846 4.350 0.000 0.000 0.283 461 T C -0.497 174.199 174.700 -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 69.155 68.868 -0.124 0.000 1.006 461 T HN 0.483 nan 8.240 nan 0.000 0.468 462 Y N 3.564 123.790 120.300 -0.123 0.000 2.299 462 Y HA 0.439 4.989 4.550 0.000 0.000 0.335 462 Y C 0.337 176.030 175.900 -0.345 0.000 1.287 462 Y CA -0.447 57.521 58.100 -0.220 0.000 1.424 462 Y CB 0.707 39.004 38.460 -0.272 0.000 1.326 462 Y HN 0.694 nan 8.280 nan 0.000 0.567 463 N N 3.626 121.709 118.700 -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 -0.419 52.180 53.050 -0.753 0.000 0.790 463 N CB -0.212 38.037 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 -0.130 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 0.675 120.894 120.200 0.032 0.000 2.002 465 E HA -0.237 4.113 4.350 0.000 0.000 0.205 465 E C 1.895 178.474 176.600 -0.035 0.000 1.020 465 E CA 1.951 58.356 56.400 0.008 0.000 0.856 465 E CB -0.946 28.744 29.700 -0.016 0.000 0.788 465 E HN 0.606 nan 8.360 nan 0.000 0.477 466 N N -1.079 117.564 118.700 -0.096 0.000 2.325 466 N HA 0.086 4.826 4.740 0.000 0.000 0.182 466 N C 0.991 176.433 175.510 -0.113 0.000 1.088 466 N CA 0.983 53.985 53.050 -0.080 0.000 0.879 466 N CB 0.587 39.031 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 -0.294 174.477 174.900 -0.215 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 -0.379 119.964 120.500 -0.262 0.000 2.668 468 R HA 0.639 4.979 4.340 0.000 0.000 0.279 468 R C -0.219 176.004 176.300 -0.127 0.000 0.976 468 R CA -0.633 55.396 56.100 -0.118 0.000 0.978 468 R CB 1.478 31.726 30.300 -0.085 0.000 1.133 468 R HN 0.084 nan 8.270 nan 0.000 0.484 469 V N 4.557 124.464 119.914 -0.011 0.000 2.383 469 V HA 0.443 4.563 4.120 0.000 0.000 0.275 469 V C 0.330 176.398 176.094 -0.044 0.000 1.036 469 V CA -0.411 61.892 62.300 0.006 0.000 0.889 469 V CB 1.167 33.038 31.823 0.079 0.000 0.985 469 V HN 0.738 nan 8.190 nan 0.000 0.459 470 R N 3.095 123.540 120.500 -0.091 0.000 2.930 470 R HA 0.811 5.151 4.340 0.000 0.000 0.257 470 R C -1.633 174.568 176.300 -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 1.913 121.735 119.914 -0.154 0.000 2.347 471 V HA 0.162 4.282 4.120 0.000 0.000 0.280 471 V C -0.645 175.374 176.094 -0.125 0.000 1.021 471 V CA -0.601 61.590 62.300 -0.182 0.000 0.847 471 V CB 1.182 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 1.227 41.936 40.800 -0.151 0.000 1.057 472 D HN 0.754 nan 8.370 nan 0.000 0.491 473 T N 0.234 114.745 114.554 -0.071 0.000 3.118 473 T HA -0.060 4.290 4.350 0.000 0.000 0.269 473 T C 1.590 176.255 174.700 -0.057 0.000 1.166 473 T CA 0.657 62.727 62.100 -0.049 0.000 1.073 473 T CB -0.008 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 0.526 109.278 108.800 -0.080 0.000 2.559 474 G HA2 0.208 4.168 3.960 0.000 0.000 0.209 474 G HA3 0.208 4.168 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 44.689 45.100 -0.086 0.000 0.824 474 G HN 0.509 nan 8.290 nan 0.000 0.543 475 S N 1.774 117.386 115.700 -0.147 0.000 2.409 475 S HA 0.324 4.794 4.470 0.000 0.000 0.308 475 S C -0.467 174.004 174.600 -0.216 0.000 1.080 475 S CA -0.670 57.411 58.200 -0.198 0.000 1.081 475 S CB 0.512 63.553 63.200 -0.265 0.000 1.009 475 S HN 0.493 nan 8.310 nan 0.000 0.502 476 N N 2.336 120.943 118.700 -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 2.340 123.646 121.300 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 1.553 58.898 57.345 -0.000 0.000 1.277 477 W CB -0.720 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 -0.276 4.194 4.470 0.000 0.000 0.240 478 S C 1.379 175.995 174.600 0.028 0.000 1.036 478 S CA 1.937 60.166 58.200 0.047 0.000 1.009 478 S CB -0.395 62.822 63.200 0.028 0.000 0.803 478 S HN 0.483 nan 8.310 nan 0.000 0.486 479 E N -0.102 120.107 120.200 0.015 0.000 2.102 479 E HA 0.038 4.388 4.350 0.000 0.000 0.190 479 E C 1.853 178.442 176.600 -0.019 0.000 0.971 479 E CA 0.647 57.037 56.400 -0.017 0.000 0.821 479 E CB 0.027 29.698 29.700 -0.049 0.000 0.777 479 E HN 0.264 nan 8.360 nan 0.000 0.460 480 V N 1.432 121.330 119.914 -0.026 0.000 3.217 480 V HA -0.110 4.010 4.120 0.000 0.000 0.264 480 V C 1.990 178.128 176.094 0.074 0.000 1.135 480 V CA 0.801 63.083 62.300 -0.030 0.000 1.142 480 V CB -0.219 31.502 31.823 -0.170 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 1.893 56.821 54.840 0.146 0.000 0.745 481 L CB -1.428 40.708 42.059 0.128 0.000 0.900 481 L HN 0.298 nan 8.230 nan 0.000 0.435 482 P HA -0.250 nan 4.420 nan 0.000 0.216 482 P C 1.351 178.649 177.300 -0.003 0.000 1.167 482 P CA 1.401 64.505 63.100 0.006 0.000 0.914 482 P CB -0.080 31.621 31.700 0.002 0.000 0.793 483 Q N -0.941 118.857 119.800 -0.002 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 -1.489 27.246 28.738 -0.005 0.000 0.920 483 Q HN 0.291 nan 8.270 nan 0.000 0.415 484 I N 1.449 122.003 120.570 -0.027 0.000 2.091 484 I HA -0.312 3.858 4.170 0.000 0.000 0.239 484 I C 2.476 178.536 176.117 -0.095 0.000 1.061 484 I CA 1.593 62.846 61.300 -0.080 0.000 1.317 484 I CB -0.745 37.152 38.000 -0.173 0.000 1.031 484 I HN 0.283 nan 8.210 nan 0.000 0.401 485 Q N -0.109 119.640 119.800 -0.084 0.000 2.308 485 Q HA -0.209 4.131 4.340 0.000 0.000 0.209 485 Q C 1.307 177.295 176.000 -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 0.008 120.198 120.200 -0.018 0.000 2.474 486 E HA 0.011 4.361 4.350 0.000 0.000 0.195 486 E C 0.628 177.223 176.600 -0.009 0.000 1.039 486 E CA 0.553 56.947 56.400 -0.008 0.000 0.881 486 E CB 0.913 30.609 29.700 -0.006 0.000 0.970 486 E HN 0.385 nan 8.360 nan 0.000 0.486 487 T N -1.905 112.640 114.554 -0.015 0.000 3.794 487 T HA 0.206 4.556 4.350 0.000 0.000 0.300 487 T C 0.022 174.713 174.700 -0.016 0.000 0.961 487 T CA -0.545 61.549 62.100 -0.010 0.000 1.025 487 T CB -0.247 68.619 68.868 -0.003 0.000 1.175 487 T HN -0.024 nan 8.240 nan 0.000 0.474 488 T N -1.033 113.508 114.554 -0.022 0.000 2.894 488 T HA 0.807 5.157 4.350 0.000 0.000 0.309 488 T C -0.637 174.056 174.700 -0.012 0.000 1.208 488 T CA -0.779 61.304 62.100 -0.029 0.000 1.016 488 T CB 1.641 70.471 68.868 -0.064 0.000 1.192 488 T HN 0.535 nan 8.240 nan 0.000 0.491 489 A N 2.352 125.165 122.820 -0.011 0.000 2.289 489 A HA 0.716 5.036 4.320 0.000 0.000 0.298 489 A C 0.368 177.960 177.584 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 3.529 124.060 120.500 0.051 0.000 2.338 490 R HA 0.603 4.943 4.340 0.000 0.000 0.317 490 R C -1.619 174.724 176.300 0.070 0.000 0.968 490 R CA -0.297 55.840 56.100 0.061 0.000 0.849 490 R CB 0.457 30.810 30.300 0.090 0.000 1.128 490 R HN 0.702 nan 8.270 nan 0.000 0.448 491 I N 5.904 126.517 120.570 0.071 0.000 2.466 491 I HA 0.328 4.498 4.170 0.000 0.000 0.289 491 I C -0.111 176.083 176.117 0.129 0.000 1.026 491 I CA -0.998 60.354 61.300 0.087 0.000 1.078 491 I CB 2.015 40.108 38.000 0.156 0.000 1.249 491 I HN 0.343 nan 8.210 nan 0.000 0.429 492 I N 6.044 126.557 120.570 -0.095 0.000 2.353 492 I HA 0.418 4.588 4.170 0.000 0.000 0.293 492 I C -0.579 175.437 176.117 -0.168 0.000 0.992 492 I CA -0.331 60.859 61.300 -0.183 0.000 1.268 492 I CB 1.143 38.813 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 0.476 5.003 4.527 0.000 0.000 0.310 493 F C -0.817 174.743 175.800 -0.399 0.000 1.085 493 F CA -0.995 56.639 58.000 -0.610 0.000 0.945 493 F CB 1.831 40.004 39.000 -1.379 0.000 1.298 493 F HN 0.540 nan 8.300 nan 0.000 0.455 494 N N 2.218 120.164 118.700 -1.257 0.000 2.733 494 N HA 0.291 5.031 4.740 0.000 0.000 0.271 494 N C -0.217 174.730 175.510 -0.937 0.000 1.720 494 N CA -0.115 52.428 53.050 -0.844 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 1.222 109.257 108.800 -1.275 0.000 2.763 495 G HA2 -0.037 3.923 3.960 0.000 0.000 0.205 495 G HA3 -0.037 3.923 3.960 0.000 0.000 0.205 495 G C 1.150 176.107 174.900 0.096 0.000 1.137 495 G CA -0.051 44.798 45.100 -0.417 0.000 0.839 495 G HN 0.277 nan 8.290 nan 0.000 0.596 496 K N -0.106 120.385 120.400 0.152 0.000 2.107 496 K HA -0.081 4.239 4.320 0.000 0.000 0.211 496 K C 0.011 176.667 176.600 0.092 0.000 1.049 496 K CA 1.554 57.976 56.287 0.225 0.000 0.927 496 K CB -0.031 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 -2.177 118.220 120.400 -0.006 0.000 2.710 497 D HA 0.070 4.710 4.640 0.000 0.000 0.276 497 D C -0.543 175.685 176.300 -0.119 0.000 1.267 497 D CA -0.556 53.422 54.000 -0.036 0.000 0.772 497 D CB 0.992 41.787 40.800 -0.009 0.000 1.299 497 D HN -0.239 nan 8.370 nan 0.000 0.421 498 L N 1.641 122.778 121.223 -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 0.794 55.511 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 0.015 118.631 118.700 -0.140 0.000 2.362 499 N HA 0.409 5.149 4.740 0.000 0.000 0.298 499 N C -0.381 175.034 175.510 -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 -0.053 0.000 1.218 499 N HN 0.050 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 0.282 4.622 4.340 0.000 0.000 0.273 500 L C -0.461 176.331 176.870 -0.129 0.000 1.144 500 L CA -0.419 54.298 54.840 -0.203 0.000 0.863 500 L CB 0.029 41.947 42.059 -0.234 0.000 1.140 500 L HN 0.181 nan 8.230 nan 0.000 0.463 501 V N 3.029 122.892 119.914 -0.084 0.000 2.495 501 V HA 0.346 4.466 4.120 0.000 0.000 0.298 501 V C -0.057 176.093 176.094 0.094 0.000 1.031 501 V CA -0.733 61.593 62.300 0.043 0.000 0.871 501 V CB 1.772 33.704 31.823 0.182 0.000 0.988 501 V HN 0.741 nan 8.190 nan 0.000 0.432 502 E N 4.267 124.493 120.200 0.043 0.000 2.204 502 E HA 0.705 5.055 4.350 0.000 0.000 0.276 502 E C -1.019 175.617 176.600 0.061 0.000 0.974 502 E CA -0.840 55.592 56.400 0.053 0.000 0.815 502 E CB 1.145 30.865 29.700 0.033 0.000 1.119 502 E HN 0.513 nan 8.360 nan 0.000 0.393 503 R N 2.691 123.228 120.500 0.062 0.000 2.594 503 R HA 0.376 4.716 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 1.650 122.169 120.500 0.031 0.000 2.562 504 R HA 0.617 4.957 4.340 0.000 0.000 0.298 504 R C -0.284 175.975 176.300 -0.069 0.000 0.961 504 R CA -0.853 55.226 56.100 -0.036 0.000 0.881 504 R CB 1.594 31.828 30.300 -0.109 0.000 1.159 504 R HN 0.311 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 60.678 61.300 -0.073 0.000 1.114 505 I CB 1.940 39.885 38.000 -0.092 0.000 1.293 505 I HN 0.660 nan 8.210 nan 0.000 0.449 506 A N 4.264 127.072 122.820 -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 17.789 19.000 0.036 0.000 1.049 506 A HN 0.763 nan 8.150 nan 0.000 0.592 507 A N 2.072 124.887 122.820 -0.009 0.000 2.302 507 A HA 0.619 4.939 4.320 0.000 0.000 0.285 507 A C 0.746 178.328 177.584 -0.002 0.000 1.105 507 A CA 0.086 52.117 52.037 -0.009 0.000 0.816 507 A CB 0.323 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 0.255 120.167 119.914 -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 0.508 119.207 118.700 -0.002 0.000 2.537 509 N HA 0.367 5.107 4.740 0.000 0.000 0.281 509 N C -2.125 173.383 175.510 -0.003 0.000 1.097 509 N CA -1.135 51.912 53.050 -0.004 0.000 0.964 509 N CB 2.358 40.844 38.487 -0.002 0.000 1.588 509 N HN 0.494 nan 8.380 nan 0.000 0.511 510 P HA -0.129 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 1.352 64.449 63.100 -0.004 0.000 0.883 510 P CB 0.290 31.986 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 1.222 59.420 58.200 -0.003 0.000 1.014 511 S CB -1.024 62.173 63.200 -0.005 0.000 0.836 511 S HN 0.284 nan 8.310 nan 0.000 0.466 512 D N 1.389 121.789 120.400 -0.001 0.000 2.411 512 D HA 0.247 4.887 4.640 0.000 0.000 0.225 512 D C -1.900 174.402 176.300 0.004 0.000 1.156 512 D CA -2.534 51.467 54.000 0.001 0.000 0.874 512 D CB 1.241 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 -0.228 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 0.699 63.802 63.100 0.005 0.000 0.914 513 P CB 0.193 31.895 31.700 0.004 0.000 0.793 514 L N 0.128 121.357 121.223 0.010 0.000 1.990 514 L HA -0.193 4.147 4.340 0.000 0.000 0.213 514 L C 1.946 178.826 176.870 0.017 0.000 1.072 514 L CA 2.096 56.945 54.840 0.015 0.000 0.755 514 L CB -1.625 40.444 42.059 0.016 0.000 0.889 514 L HN -0.162 nan 8.230 nan 0.000 0.432 515 E N -0.752 119.456 120.200 0.014 0.000 2.463 515 E HA -0.098 4.252 4.350 0.000 0.000 0.201 515 E C 1.518 178.126 176.600 0.013 0.000 1.045 515 E CA 1.070 57.478 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 -1.152 113.409 114.554 0.011 0.000 3.188 516 T HA 0.064 4.414 4.350 0.000 0.000 0.250 516 T C 1.079 175.787 174.700 0.014 0.000 1.077 516 T CA 0.461 62.567 62.100 0.010 0.000 0.967 516 T CB 0.225 69.097 68.868 0.007 0.000 1.006 516 T HN 0.044 nan 8.240 nan 0.000 0.552 517 T N 1.148 115.713 114.554 0.018 0.000 3.014 517 T HA 0.139 4.489 4.350 0.000 0.000 0.250 517 T C 0.746 175.463 174.700 0.028 0.000 1.060 517 T CA -0.008 62.105 62.100 0.023 0.000 1.040 517 T CB 0.319 69.202 68.868 0.025 0.000 0.971 517 T HN 0.370 nan 8.240 nan 0.000 0.497 518 K N 2.507 122.923 120.400 0.027 0.000 2.382 518 K HA 0.237 4.557 4.320 0.000 0.000 0.275 518 K C -2.680 173.937 176.600 0.028 0.000 1.009 518 K CA -1.463 54.843 56.287 0.032 0.000 0.970 518 K CB 0.010 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 -0.797 176.511 177.300 0.014 0.000 1.223 519 P CA 0.060 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 1.407 121.811 120.400 0.007 0.000 2.389 520 D HA 0.161 4.801 4.640 0.000 0.000 0.247 520 D C -0.070 176.225 176.300 -0.008 0.000 1.128 520 D CA 0.575 54.574 54.000 -0.002 0.000 0.884 520 D CB 0.448 41.246 40.800 -0.003 0.000 1.194 520 D HN 0.166 nan 8.370 nan 0.000 0.441 521 M N 1.835 121.426 119.600 -0.015 0.000 2.227 521 M HA 0.182 4.662 4.480 0.000 0.000 0.335 521 M C -0.567 175.715 176.300 -0.030 0.000 1.053 521 M CA -0.498 54.787 55.300 -0.025 0.000 0.973 521 M CB 1.615 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 2.214 116.747 114.554 -0.035 0.000 2.824 522 T HA 0.356 4.706 4.350 0.000 0.000 0.280 522 T C 0.721 175.396 174.700 -0.042 0.000 0.995 522 T CA -0.918 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 1.809 123.011 121.223 -0.035 0.000 2.263 523 L HA 0.015 4.355 4.340 0.000 0.000 0.216 523 L C 2.243 179.078 176.870 -0.060 0.000 1.111 523 L CA 1.770 56.593 54.840 -0.028 0.000 0.773 523 L CB -0.859 41.214 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 0.265 nan 8.250 nan 0.000 0.441 525 E N 0.542 120.707 120.200 -0.059 0.000 2.108 525 E HA -0.283 4.067 4.350 0.000 0.000 0.203 525 E C 1.595 178.132 176.600 -0.105 0.000 1.022 525 E CA 1.975 58.334 56.400 -0.069 0.000 0.823 525 E CB -0.376 29.287 29.700 -0.062 0.000 0.744 525 E HN 0.452 nan 8.360 nan 0.000 0.456 526 A N 0.279 123.032 122.820 -0.111 0.000 1.859 526 A HA -0.243 4.077 4.320 0.000 0.000 0.218 526 A C 2.172 179.663 177.584 -0.155 0.000 1.209 526 A CA 2.025 53.981 52.037 -0.134 0.000 0.639 526 A CB -1.151 17.787 19.000 -0.104 0.000 0.835 526 A HN 0.354 nan 8.150 nan 0.000 0.450 527 L N -0.236 120.865 121.223 -0.203 0.000 2.189 527 L HA -0.204 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 2.024 56.672 54.840 -0.321 0.000 0.764 527 L CB -0.462 41.068 42.059 -0.881 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 1.845 58.157 56.287 0.041 0.000 0.932 528 K CB -0.192 32.315 32.500 0.012 0.000 0.715 528 K HN 0.434 nan 8.250 nan 0.000 0.437 529 I N -2.845 117.671 120.570 -0.089 0.000 3.035 529 I HA 0.122 4.292 4.170 0.000 0.000 0.271 529 I C 2.200 178.197 176.117 -0.200 0.000 1.190 529 I CA 0.591 61.801 61.300 -0.150 0.000 1.472 529 I CB -0.195 37.610 38.000 -0.326 0.000 1.116 529 I HN -0.127 nan 8.210 nan 0.000 0.443 530 A N 1.058 123.718 122.820 -0.268 0.000 1.969 530 A HA 0.035 4.355 4.320 0.000 0.000 0.218 530 A C 1.724 178.837 177.584 -0.785 0.000 1.169 530 A CA 1.613 53.331 52.037 -0.532 0.000 0.635 530 A CB -0.500 18.138 19.000 -0.602 0.000 0.810 530 A HN 0.520 nan 8.150 nan 0.000 0.445 531 F N -3.345 116.561 119.950 -0.074 0.000 2.268 531 F HA 0.464 4.991 4.527 0.000 0.000 0.262 531 F C 1.909 177.784 175.800 0.125 0.000 0.910 531 F CA 0.597 58.588 58.000 -0.014 0.000 1.142 531 F CB 0.259 39.156 39.000 -0.172 0.000 1.229 531 F HN 0.245 nan 8.300 nan 0.000 0.781 532 G N -0.923 108.134 108.800 0.429 0.000 4.226 532 G HA2 -0.012 3.948 3.960 0.000 0.000 0.220 532 G HA3 -0.012 3.948 3.960 0.000 0.000 0.220 532 G C -0.240 174.902 174.900 0.402 0.000 0.817 532 G CA -0.722 44.604 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 1.171 177.028 175.800 0.096 0.000 1.107 533 F CA 0.605 58.700 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 0.825 119.661 118.700 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 1.492 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 0.075 120.333 120.200 0.097 0.000 2.149 535 E HA 0.324 4.674 4.350 0.000 0.000 0.255 535 E C -1.800 174.841 176.600 0.068 0.000 0.888 535 E CA -1.493 54.959 56.400 0.088 0.000 0.742 535 E CB 1.799 31.547 29.700 0.079 0.000 1.164 535 E HN 0.441 nan 8.360 nan 0.000 0.422 536 P HA -0.053 nan 4.420 nan 0.000 0.199 536 P C 0.173 177.501 177.300 0.046 0.000 1.169 536 P CA 0.915 64.044 63.100 0.049 0.000 0.900 536 P CB 0.306 32.033 31.700 0.046 0.000 0.733 537 N N -2.105 116.624 118.700 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 0.940 39.449 38.487 0.036 0.000 1.066 537 N HN 0.254 nan 8.380 nan 0.000 0.515 538 G N 0.369 109.202 108.800 0.056 0.000 2.672 538 G HA2 -0.169 3.791 3.960 0.000 0.000 0.197 538 G HA3 -0.169 3.791 3.960 0.000 0.000 0.197 538 G C -0.303 174.641 174.900 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 -0.155 118.594 118.700 0.083 0.000 2.482 539 N HA 0.627 5.367 4.740 0.000 0.000 0.279 539 N C -1.041 174.550 175.510 0.135 0.000 1.182 539 N CA -0.672 52.443 53.050 0.108 0.000 0.969 539 N CB 1.928 40.479 38.487 0.106 0.000 1.201 539 N HN 0.147 nan 8.380 nan 0.000 0.523 540 L N 1.926 123.258 121.223 0.181 0.000 2.297 540 L HA 0.255 4.595 4.340 0.000 0.000 0.277 540 L C -0.613 176.451 176.870 0.324 0.000 1.040 540 L CA -0.136 54.849 54.840 0.242 0.000 0.867 540 L CB 0.125 42.331 42.059 0.245 0.000 1.244 540 L HN 0.558 nan 8.230 nan 0.000 0.433 541 Q N 3.318 123.268 119.800 0.251 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 1.821 121.867 120.300 -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 -0.347 57.324 58.100 -0.715 0.000 1.275 542 Y CB 0.172 37.777 38.460 -1.424 0.000 1.109 542 Y HN 0.897 nan 8.280 nan 0.000 0.511 543 Q N 4.407 123.893 119.800 -0.524 0.000 2.453 543 Q HA -0.271 4.069 4.340 0.000 0.000 0.330 543 Q C 1.034 176.902 176.000 -0.220 0.000 1.417 543 Q CA 1.065 56.617 55.803 -0.418 0.000 0.902 543 Q CB -1.388 26.955 28.738 -0.657 0.000 1.154 543 Q HN 1.256 nan 8.270 nan 0.000 0.395 544 G N -0.062 108.676 108.800 -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 -0.097 174.822 174.900 0.033 0.000 1.469 544 G CA -0.046 45.038 45.100 -0.028 0.000 0.964 544 G HN 0.290 nan 8.290 nan 0.000 0.613 545 K N 2.394 122.837 120.400 0.071 0.000 2.491 545 K HA 0.238 4.558 4.320 0.000 0.000 0.279 545 K C -0.237 176.524 176.600 0.268 0.000 1.026 545 K CA 0.318 56.708 56.287 0.172 0.000 1.070 545 K CB 0.626 33.301 32.500 0.291 0.000 0.887 545 K HN 0.459 nan 8.250 nan 0.000 0.481 546 D N 2.942 123.484 120.400 0.238 0.000 2.345 546 D HA -0.034 4.606 4.640 0.000 0.000 0.247 546 D C 1.127 177.734 176.300 0.513 0.000 1.108 546 D CA -0.357 53.821 54.000 0.296 0.000 0.894 546 D CB 0.931 41.846 40.800 0.193 0.000 1.203 546 D HN 0.374 nan 8.370 nan 0.000 0.430 547 I N 3.618 124.544 120.570 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 2.527 64.315 61.300 0.814 0.000 1.358 547 I CB -0.637 37.749 38.000 0.644 0.000 1.047 547 I HN 0.648 nan 8.210 nan 0.000 0.422 548 T N -2.660 112.232 114.554 0.564 0.000 2.977 548 T HA -0.166 4.184 4.350 0.000 0.000 0.271 548 T C 1.553 176.382 174.700 0.216 0.000 1.105 548 T CA 1.401 63.641 62.100 0.233 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 0.001 120.349 120.200 0.247 0.000 2.494 549 E HA 0.212 4.562 4.350 0.000 0.000 0.193 549 E C -0.759 175.686 176.600 -0.258 0.000 1.074 549 E CA -0.082 56.275 56.400 -0.072 0.000 0.867 549 E CB 0.085 29.628 29.700 -0.261 0.000 0.924 549 E HN 0.574 nan 8.360 nan 0.000 0.502 550 F N -0.199 119.991 119.950 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 -1.427 56.800 58.000 0.378 0.000 0.934 550 F CB 1.276 40.501 39.000 0.374 0.000 1.215 550 F HN -0.305 nan 8.300 nan 0.000 0.471 551 D N 0.939 121.635 120.400 0.494 0.000 2.280 551 D HA 0.373 5.013 4.640 0.000 0.000 0.236 551 D C -1.157 175.311 176.300 0.281 0.000 1.082 551 D CA -0.182 54.066 54.000 0.413 0.000 0.834 551 D CB 0.568 41.541 40.800 0.287 0.000 1.100 551 D HN 0.106 nan 8.370 nan 0.000 0.486 552 F N 2.897 122.849 119.950 0.004 0.000 2.427 552 F HA 0.357 4.884 4.527 0.000 0.000 0.352 552 F C 0.914 176.389 175.800 -0.542 0.000 1.100 552 F CA -0.319 57.524 58.000 -0.262 0.000 1.191 552 F CB 0.668 39.523 39.000 -0.241 0.000 1.128 552 F HN 0.223 nan 8.300 nan 0.000 0.533 553 N N 3.266 121.614 118.700 -0.587 0.000 2.310 553 N HA 0.458 5.198 4.740 0.000 0.000 0.292 553 N C -1.353 173.870 175.510 -0.478 0.000 1.049 553 N CA -0.247 52.513 53.050 -0.485 0.000 0.849 553 N CB 1.898 40.344 38.487 -0.069 0.000 1.532 553 N HN 0.237 nan 8.380 nan 0.000 0.479 554 F N -0.144 119.970 119.950 0.273 0.000 2.782 554 F HA 0.443 4.970 4.527 0.000 0.000 0.366 554 F C 0.374 176.222 175.800 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 -1.534 118.984 120.400 0.196 0.000 2.449 555 D HA 0.311 4.951 4.640 0.000 0.000 0.250 555 D C 0.426 176.740 176.300 0.022 0.000 1.050 555 D CA -0.636 53.316 54.000 -0.080 0.000 1.024 555 D CB 0.682 41.344 40.800 -0.229 0.000 1.218 555 D HN 0.492 nan 8.370 nan 0.000 0.566 556 Q N -0.845 118.939 119.800 -0.027 0.000 2.029 556 Q HA -0.260 4.080 4.340 0.000 0.000 0.209 556 Q C 1.817 177.822 176.000 0.007 0.000 0.999 556 Q CA 1.741 57.545 55.803 0.002 0.000 0.857 556 Q CB -0.182 28.543 28.738 -0.022 0.000 0.926 556 Q HN 0.496 nan 8.270 nan 0.000 0.415 557 Q N -0.154 119.637 119.800 -0.014 0.000 1.956 557 Q HA -0.149 4.191 4.340 0.000 0.000 0.208 557 Q C 2.245 178.236 176.000 -0.015 0.000 0.998 557 Q CA 2.008 57.802 55.803 -0.015 0.000 0.855 557 Q CB -1.148 27.578 28.738 -0.021 0.000 0.928 557 Q HN 0.402 nan 8.270 nan 0.000 0.418 558 T N 1.426 115.980 114.554 -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 1.644 63.712 62.100 -0.053 0.000 1.145 558 T CB -0.380 68.509 68.868 0.036 0.000 0.858 558 T HN 0.337 nan 8.240 nan 0.000 0.459 559 S N 0.381 116.090 115.700 0.015 0.000 2.398 559 S HA -0.221 4.249 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 1.430 59.667 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 1.158 120.956 119.800 -0.003 0.000 1.998 560 Q HA -0.188 4.152 4.340 0.000 0.000 0.209 560 Q C 2.183 178.155 176.000 -0.046 0.000 1.002 560 Q CA 1.612 57.407 55.803 -0.014 0.000 0.858 560 Q CB -1.224 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 0.560 119.222 118.700 -0.062 0.000 2.314 561 N HA -0.172 4.568 4.740 0.000 0.000 0.191 561 N C 1.612 177.057 175.510 -0.109 0.000 1.007 561 N CA 1.066 54.069 53.050 -0.077 0.000 0.883 561 N CB -0.070 38.368 38.487 -0.081 0.000 0.969 561 N HN 0.328 nan 8.380 nan 0.000 0.441 562 I N -0.247 120.230 120.570 -0.155 0.000 2.729 562 I HA -0.093 4.077 4.170 0.000 0.000 0.256 562 I C 2.328 178.388 176.117 -0.097 0.000 1.115 562 I CA 0.133 61.325 61.300 -0.180 0.000 1.446 562 I CB -0.299 37.489 38.000 -0.353 0.000 1.176 562 I HN -0.014 nan 8.210 nan 0.000 0.446 563 K N 1.543 121.906 120.400 -0.061 0.000 2.089 563 K HA -0.228 4.092 4.320 0.000 0.000 0.210 563 K C 1.772 178.360 176.600 -0.020 0.000 1.048 563 K CA 1.792 58.069 56.287 -0.017 0.000 0.926 563 K CB -0.086 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 0.694 119.378 118.700 -0.028 0.000 2.381 564 N HA -0.123 4.617 4.740 0.000 0.000 0.182 564 N C 1.529 177.023 175.510 -0.026 0.000 1.025 564 N CA 0.959 53.996 53.050 -0.022 0.000 0.888 564 N CB 0.100 38.573 38.487 -0.023 0.000 0.965 564 N HN 0.441 nan 8.380 nan 0.000 0.438 565 Q N 0.072 119.849 119.800 -0.039 0.000 2.269 565 Q HA 0.137 4.477 4.340 0.000 0.000 0.201 565 Q C 1.985 177.967 176.000 -0.030 0.000 0.946 565 Q CA 0.369 56.149 55.803 -0.038 0.000 0.877 565 Q CB 0.262 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 -0.071 121.135 121.223 -0.029 0.000 2.240 566 L HA -0.054 4.286 4.340 0.000 0.000 0.211 566 L C 2.381 179.247 176.870 -0.008 0.000 1.106 566 L CA 0.580 55.410 54.840 -0.018 0.000 0.793 566 L CB -0.441 41.611 42.059 -0.013 0.000 0.927 566 L HN 0.164 nan 8.230 nan 0.000 0.446 567 A N 0.452 123.267 122.820 -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 18.569 19.000 -0.003 0.000 0.835 567 A HN 0.419 nan 8.150 nan 0.000 0.443 568 E N -0.619 119.577 120.200 -0.007 0.000 2.526 568 E HA 0.099 4.449 4.350 0.000 0.000 0.198 568 E C 0.420 177.017 176.600 -0.005 0.000 1.091 568 E CA 0.157 56.553 56.400 -0.006 0.000 0.880 568 E CB -0.089 29.606 29.700 -0.008 0.000 0.873 568 E HN 0.580 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 -0.442 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 2.521 121.223 118.700 0.002 0.000 2.580 570 N HA -0.165 4.575 4.740 0.000 0.000 0.301 570 N C -0.343 175.172 175.510 0.009 0.000 1.276 570 N CA 1.176 54.229 53.050 0.006 0.000 0.711 570 N CB -0.238 38.253 38.487 0.006 0.000 0.978 570 N HN 0.464 nan 8.380 nan 0.000 0.538 571 A N 0.773 123.599 122.820 0.010 0.000 2.590 571 A HA 0.528 4.848 4.320 0.000 0.000 0.296 571 A C 0.552 178.147 177.584 0.019 0.000 1.050 571 A CA 0.096 52.142 52.037 0.015 0.000 0.697 571 A CB 1.211 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 -0.026 114.545 114.554 0.027 0.000 3.018 572 T HA 0.111 4.461 4.350 0.000 0.000 0.246 572 T C 0.469 175.199 174.700 0.049 0.000 1.026 572 T CA 0.808 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 2.330 121.064 118.700 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 39.289 38.487 0.094 0.000 1.163 573 N HN 0.444 nan 8.380 nan 0.000 0.509 574 I N 4.310 124.914 120.570 0.056 0.000 2.208 574 I HA -0.305 3.865 4.170 0.000 0.000 0.245 574 I C 0.888 176.931 176.117 -0.124 0.000 1.097 574 I CA 1.468 62.711 61.300 -0.096 0.000 1.363 574 I CB -0.003 37.830 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 -0.261 4.289 4.550 0.000 0.000 0.284 575 Y C 2.453 178.341 175.900 -0.020 0.000 1.166 575 Y CA 1.437 59.489 58.100 -0.080 0.000 1.350 575 Y CB -0.899 37.550 38.460 -0.019 0.000 0.967 575 Y HN 0.279 nan 8.280 nan 0.000 0.568 576 T N -0.708 113.915 114.554 0.115 0.000 2.739 576 T HA -0.106 4.244 4.350 0.000 0.000 0.249 576 T C 1.747 176.469 174.700 0.037 0.000 1.050 576 T CA 1.395 63.540 62.100 0.075 0.000 1.165 576 T CB -0.823 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 0.237 4.357 4.120 0.000 0.000 0.293 577 V C 1.848 177.925 176.094 -0.028 0.000 1.237 577 V CA 0.282 62.578 62.300 -0.008 0.000 1.226 577 V CB -1.526 30.288 31.823 -0.015 0.000 1.028 577 V HN 0.163 nan 8.190 nan 0.000 0.430 578 L N 2.657 123.861 121.223 -0.032 0.000 2.127 578 L HA -0.119 4.221 4.340 0.000 0.000 0.211 578 L C 2.123 178.981 176.870 -0.019 0.000 1.089 578 L CA 2.260 57.071 54.840 -0.048 0.000 0.757 578 L CB -0.589 41.450 42.059 -0.033 0.000 0.899 578 L HN 0.784 nan 8.230 nan 0.000 0.434 579 D N -1.881 118.517 120.400 -0.003 0.000 2.370 579 D HA -0.046 4.594 4.640 0.000 0.000 0.230 579 D C 0.764 177.061 176.300 -0.006 0.000 1.143 579 D CA 0.125 54.125 54.000 -0.001 0.000 0.834 579 D CB 0.090 40.899 40.800 0.014 0.000 0.944 579 D HN 0.351 nan 8.370 nan 0.000 0.504 580 K N 0.160 120.552 120.400 -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 1.481 33.974 32.500 -0.010 0.000 0.981 580 K HN 0.034 nan 8.250 nan 0.000 0.577 581 I N 3.049 123.597 120.570 -0.036 0.000 2.291 581 I HA 0.157 4.327 4.170 0.000 0.000 0.292 581 I C 0.271 176.360 176.117 -0.046 0.000 1.064 581 I CA -0.453 60.817 61.300 -0.050 0.000 1.269 581 I CB 0.386 38.347 38.000 -0.064 0.000 1.418 581 I HN -0.117 nan 8.210 nan 0.000 0.485 582 K N 6.427 126.800 120.400 -0.045 0.000 2.355 582 K HA 0.409 4.729 4.320 0.000 0.000 0.270 582 K C -0.335 176.235 176.600 -0.049 0.000 1.003 582 K CA -0.342 55.921 56.287 -0.040 0.000 0.957 582 K CB 1.197 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 2.617 123.816 121.223 -0.040 0.000 2.341 583 L HA 0.359 4.699 4.340 0.000 0.000 0.278 583 L C 0.119 176.971 176.870 -0.030 0.000 1.005 583 L CA -0.494 54.322 54.840 -0.040 0.000 0.818 583 L CB 1.592 43.631 42.059 -0.034 0.000 1.259 583 L HN 0.566 nan 8.230 nan 0.000 0.418 584 N N 0.934 119.616 118.700 -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 -0.768 52.269 53.050 -0.021 0.000 0.853 584 N CB 2.010 40.482 38.487 -0.024 0.000 1.241 584 N HN 0.661 nan 8.380 nan 0.000 0.502 585 A N 0.852 123.667 122.820 -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 52.378 52.037 -0.003 0.000 0.784 585 A CB -0.020 18.978 19.000 -0.003 0.000 1.038 585 A HN 0.965 nan 8.150 nan 0.000 0.501 586 K N -1.819 118.588 120.400 0.012 0.000 3.547 586 K HA -0.189 4.131 4.320 0.000 0.000 0.309 586 K C 0.139 176.765 176.600 0.043 0.000 1.324 586 K CA 1.414 57.715 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 1.631 121.256 119.600 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 0.417 55.753 55.300 0.061 0.000 1.134 587 M CB 0.532 33.145 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 -1.491 174.324 175.510 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 40.779 38.487 0.642 0.000 1.239 588 N HN 0.516 nan 8.380 nan 0.000 0.484 589 I N 1.638 122.406 120.570 0.331 0.000 2.828 589 I HA 0.366 4.536 4.170 0.000 0.000 0.302 589 I C -1.205 174.893 176.117 -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 40.578 38.000 0.289 0.000 1.231 589 I HN 0.292 nan 8.210 nan 0.000 0.427 590 L N 6.845 127.993 121.223 -0.126 0.000 2.480 590 L HA 0.454 4.794 4.340 0.000 0.000 0.253 590 L C -0.942 175.760 176.870 -0.281 0.000 1.324 590 L CA -0.296 54.376 54.840 -0.279 0.000 0.916 590 L CB 0.495 42.366 42.059 -0.313 0.000 1.160 590 L HN 0.263 nan 8.230 nan 0.000 0.503 591 I N 4.076 124.449 120.570 -0.328 0.000 2.421 591 I HA 0.253 4.423 4.170 0.000 0.000 0.291 591 I C 0.644 176.743 176.117 -0.029 0.000 1.089 591 I CA 0.318 61.422 61.300 -0.326 0.000 1.354 591 I CB -0.098 37.575 38.000 -0.545 0.000 1.413 591 I HN 0.639 nan 8.210 nan 0.000 0.513 592 R N 3.654 124.190 120.500 0.060 0.000 2.854 592 R HA 0.494 4.834 4.340 0.000 0.000 0.271 592 R C -0.620 175.929 176.300 0.414 0.000 0.994 592 R CA -0.942 55.205 56.100 0.078 0.000 0.945 592 R CB 1.739 31.928 30.300 -0.185 0.000 1.194 592 R HN 0.367 nan 8.270 nan 0.000 0.476 593 D N 1.335 121.962 120.400 0.377 0.000 2.458 593 D HA -0.021 4.619 4.640 0.000 0.000 0.243 593 D C 0.171 176.654 176.300 0.304 0.000 1.146 593 D CA 0.365 54.507 54.000 0.238 0.000 0.877 593 D CB 1.331 42.251 40.800 0.201 0.000 1.176 593 D HN 0.616 nan 8.370 nan 0.000 0.461 594 K N 3.337 123.804 120.400 0.111 0.000 2.296 594 K HA -0.020 4.300 4.320 0.000 0.000 0.200 594 K C 1.921 178.563 176.600 0.071 0.000 1.048 594 K CA 0.265 56.633 56.287 0.136 0.000 0.966 594 K CB 0.306 32.855 32.500 0.081 0.000 0.754 594 K HN 0.355 nan 8.250 nan 0.000 0.466 595 R N -0.228 120.292 120.500 0.035 0.000 2.103 595 R HA -0.117 4.223 4.340 0.000 0.000 0.242 595 R C 0.326 176.434 176.300 -0.320 0.000 1.142 595 R CA 1.091 57.090 56.100 -0.169 0.000 0.960 595 R CB -0.206 29.904 30.300 -0.316 0.000 0.858 595 R HN 0.023 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 0.811 176.313 175.800 -0.497 0.000 1.093 596 F CA -0.925 56.846 58.000 -0.383 0.000 1.028 596 F CB 0.368 39.114 39.000 -0.423 0.000 1.309 596 F HN -0.135 nan 8.300 nan 0.000 0.499 597 H N -0.839 118.044 119.070 -0.312 0.000 2.472 597 H HA 0.413 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 -0.637 55.234 56.048 -0.295 0.000 1.264 597 H CB 1.238 30.934 29.762 -0.110 0.000 1.486 597 H HN 0.405 nan 8.280 nan 0.000 0.517 598 Y N 0.753 121.151 120.300 0.163 0.000 2.570 598 Y HA 0.114 4.664 4.550 0.000 0.000 0.345 598 Y C 0.286 176.222 175.900 0.061 0.000 1.014 598 Y CA -1.083 57.072 58.100 0.092 0.000 1.063 598 Y CB 1.161 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 -0.240 120.296 120.400 0.228 0.000 2.541 599 D HA 0.286 4.926 4.640 0.000 0.000 0.276 599 D C 0.975 177.345 176.300 0.115 0.000 1.190 599 D CA -0.426 53.653 54.000 0.132 0.000 1.095 599 D CB 0.438 41.293 40.800 0.091 0.000 1.173 599 D HN 0.251 nan 8.370 nan 0.000 0.604 600 R N -0.679 119.870 120.500 0.082 0.000 2.083 600 R HA -0.017 4.323 4.340 0.000 0.000 0.237 600 R C 1.274 177.609 176.300 0.059 0.000 1.137 600 R CA 1.491 57.632 56.100 0.068 0.000 0.951 600 R CB -0.976 29.347 30.300 0.038 0.000 0.851 600 R HN 0.452 nan 8.270 nan 0.000 0.434 601 N N 1.137 119.865 118.700 0.046 0.000 2.421 601 N HA 0.014 4.754 4.740 0.000 0.000 0.201 601 N C -0.662 174.868 175.510 0.034 0.000 1.198 601 N CA 0.143 53.214 53.050 0.035 0.000 0.838 601 N CB -0.044 38.452 38.487 0.015 0.000 1.011 601 N HN 0.157 nan 8.380 nan 0.000 0.463 602 N N 0.137 118.862 118.700 0.042 0.000 2.727 602 N HA -0.193 4.547 4.740 0.000 0.000 0.249 602 N C -0.882 174.579 175.510 -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 37.157 38.487 -0.101 0.000 0.959 602 N HN 0.436 nan 8.380 nan 0.000 0.544 603 I N -0.108 120.505 120.570 0.073 0.000 2.577 603 I HA 0.471 4.641 4.170 0.000 0.000 0.305 603 I C 1.039 177.335 176.117 0.298 0.000 0.986 603 I CA -1.041 60.315 61.300 0.093 0.000 1.189 603 I CB 1.407 39.436 38.000 0.049 0.000 1.355 603 I HN 0.078 nan 8.210 nan 0.000 0.476 604 A N 4.372 127.323 122.820 0.218 0.000 2.491 604 A HA 0.380 4.700 4.320 0.000 0.000 0.261 604 A C 0.638 178.273 177.584 0.085 0.000 1.101 604 A CA -0.174 51.951 52.037 0.147 0.000 0.772 604 A CB 0.126 19.052 19.000 -0.124 0.000 1.043 604 A HN 0.645 nan 8.150 nan 0.000 0.501 605 V N 1.862 121.828 119.914 0.087 0.000 3.612 605 V HA 0.527 4.647 4.120 0.000 0.000 0.268 605 V C 0.940 177.075 176.094 0.067 0.000 1.365 605 V CA 0.488 62.834 62.300 0.076 0.000 1.044 605 V CB -0.388 31.487 31.823 0.087 0.000 0.820 605 V HN 1.667 nan 8.190 nan 0.000 0.444 606 G N -0.046 108.804 108.800 0.083 0.000 2.277 606 G HA2 0.562 4.522 3.960 0.000 0.000 0.272 606 G HA3 0.562 4.522 3.960 0.000 0.000 0.272 606 G C -0.747 174.060 174.900 -0.156 0.000 1.692 606 G CA -0.011 45.100 45.100 0.018 0.000 0.926 606 G HN 0.484 nan 8.290 nan 0.000 0.720 607 A N 1.298 123.963 122.820 -0.258 0.000 2.517 607 A HA 0.877 5.197 4.320 0.000 0.000 0.280 607 A C 0.251 177.533 177.584 -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 19.077 19.000 -0.672 0.000 1.495 607 A HN 0.657 nan 8.150 nan 0.000 0.506 608 D N -0.228 119.907 120.400 -0.442 0.000 2.358 608 D HA 0.140 4.780 4.640 0.000 0.000 0.244 608 D C 0.927 177.109 176.300 -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 0.444 120.564 120.200 -0.134 0.000 2.038 609 E HA -0.155 4.195 4.350 0.000 0.000 0.195 609 E C 1.935 178.486 176.600 -0.081 0.000 1.000 609 E CA 1.077 57.420 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 2.063 176.622 174.600 -0.068 0.000 1.045 610 S CA 1.292 59.453 58.200 -0.064 0.000 1.019 610 S CB -0.236 62.924 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 0.900 63.129 62.300 -0.119 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 0.501 120.390 119.914 -0.041 0.000 2.278 612 V HA -0.355 3.765 4.120 0.000 0.000 0.251 612 V C 2.467 178.672 176.094 0.185 0.000 1.062 612 V CA 2.337 64.684 62.300 0.078 0.000 1.038 612 V CB -0.911 30.923 31.823 0.020 0.000 0.646 612 V HN 0.537 nan 8.190 nan 0.000 0.447 613 K N -0.085 120.357 120.400 0.070 0.000 1.985 613 K HA -0.251 4.069 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 1.720 58.058 56.287 0.086 0.000 0.932 613 K CB -0.340 32.178 32.500 0.029 0.000 0.716 613 K HN 0.393 nan 8.250 nan 0.000 0.439 614 E N 1.051 121.297 120.200 0.076 0.000 2.253 614 E HA -0.219 4.131 4.350 0.000 0.000 0.202 614 E C 1.457 178.099 176.600 0.069 0.000 1.014 614 E CA 1.601 58.032 56.400 0.053 0.000 0.823 614 E CB -0.113 29.591 29.700 0.007 0.000 0.736 614 E HN 0.355 nan 8.360 nan 0.000 0.478 615 A N -1.113 121.774 122.820 0.111 0.000 2.132 615 A HA 0.021 4.341 4.320 0.000 0.000 0.213 615 A C 0.984 178.546 177.584 -0.036 0.000 1.154 615 A CA 0.757 52.812 52.037 0.030 0.000 0.753 615 A CB -0.324 18.669 19.000 -0.012 0.000 0.826 615 A HN 0.325 nan 8.150 nan 0.000 0.469 616 H N -1.304 117.798 119.070 0.053 0.000 2.520 616 H HA 0.235 4.791 4.556 0.000 0.000 0.284 616 H C 1.249 176.616 175.328 0.064 0.000 1.037 616 H CA 0.019 56.104 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 1.585 122.169 120.500 0.141 0.000 2.535 617 R HA 0.023 4.363 4.340 0.000 0.000 0.233 617 R C -0.661 175.685 176.300 0.077 0.000 1.202 617 R CA 0.367 56.529 56.100 0.104 0.000 1.205 617 R CB -0.069 30.273 30.300 0.070 0.000 1.153 617 R HN 0.348 nan 8.270 nan 0.000 0.512 618 E N 0.292 120.536 120.200 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 2.253 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 4.805 124.758 119.914 0.064 0.000 2.472 619 V HA 0.252 4.372 4.120 0.000 0.000 0.290 619 V C 0.707 176.822 176.094 0.034 0.000 1.037 619 V CA -0.341 61.992 62.300 0.055 0.000 0.908 619 V CB 1.337 33.242 31.823 0.136 0.000 0.985 619 V HN 0.694 nan 8.190 nan 0.000 0.454 620 I N 1.928 122.505 120.570 0.013 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 0.841 62.146 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 1.357 120.065 118.700 0.013 0.000 2.399 621 N HA 0.228 4.968 4.740 0.000 0.000 0.284 621 N C -1.403 174.135 175.510 0.047 0.000 1.025 621 N CA 0.106 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 0.503 4.973 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 0.570 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 57.849 58.200 0.161 0.000 0.837 623 S CB 1.242 64.529 63.200 0.144 0.000 1.138 623 S HN 0.717 nan 8.310 nan 0.000 0.478 624 T N -0.331 114.324 114.554 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 62.670 62.100 0.150 0.000 1.006 624 T CB -0.294 68.624 68.868 0.084 0.000 0.992 624 T HN 0.623 nan 8.240 nan 0.000 0.547 625 E N 0.283 120.662 120.200 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 0.706 30.508 29.700 0.170 0.000 0.890 625 E HN 0.589 nan 8.360 nan 0.000 0.484 626 G N 0.174 109.009 108.800 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 -0.664 0.000 0.811 626 G HN -0.024 nan 8.290 nan 0.000 0.482 627 L N 0.037 120.916 121.223 -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 -0.881 53.770 54.840 -0.315 0.000 0.820 627 L CB 2.268 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 4.435 125.676 121.223 0.030 0.000 2.325 628 L HA 0.711 5.051 4.340 0.000 0.000 0.281 628 L C -1.252 175.612 176.870 -0.009 0.000 1.004 628 L CA -0.102 54.801 54.840 0.104 0.000 0.823 628 L CB 1.328 43.429 42.059 0.071 0.000 1.236 628 L HN 0.359 nan 8.230 nan 0.000 0.415 629 L N 3.560 124.774 121.223 -0.014 0.000 2.303 629 L HA 0.563 4.903 4.340 0.000 0.000 0.256 629 L C 0.078 176.933 176.870 -0.024 0.000 1.034 629 L CA -0.576 54.245 54.840 -0.032 0.000 0.832 629 L CB 1.439 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 -0.639 174.839 175.510 -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 38.228 38.487 -0.017 0.000 1.318 630 N HN 0.502 nan 8.380 nan 0.000 0.516 631 I N 0.190 120.709 120.570 -0.085 0.000 2.775 631 I HA -0.109 4.061 4.170 0.000 0.000 0.290 631 I C 0.647 176.715 176.117 -0.081 0.000 1.203 631 I CA 0.071 61.279 61.300 -0.153 0.000 1.433 631 I CB 0.250 38.141 38.000 -0.181 0.000 1.354 631 I HN 0.304 nan 8.210 nan 0.000 0.579 632 D N 7.000 127.354 120.400 -0.077 0.000 2.412 632 D HA -0.030 4.610 4.640 0.000 0.000 0.257 632 D C 1.167 177.471 176.300 0.007 0.000 1.217 632 D CA -0.148 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 3.275 123.683 120.400 0.014 0.000 2.107 633 K HA -0.236 4.084 4.320 0.000 0.000 0.211 633 K C 1.042 177.665 176.600 0.038 0.000 1.049 633 K CA 1.564 57.865 56.287 0.023 0.000 0.927 633 K CB -0.457 32.054 32.500 0.020 0.000 0.714 633 K HN 0.522 nan 8.250 nan 0.000 0.452 634 D N 1.078 121.512 120.400 0.057 0.000 2.081 634 D HA -0.100 4.540 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 1.067 55.116 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 -0.001 nan 8.370 nan 0.000 0.448 635 I N 1.421 122.123 120.570 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 36.576 38.000 0.131 0.000 1.018 635 I HN 0.240 nan 8.210 nan 0.000 0.404 636 R N 2.060 122.618 120.500 0.096 0.000 2.204 636 R HA -0.218 4.122 4.340 0.000 0.000 0.253 636 R C 1.733 178.067 176.300 0.056 0.000 1.172 636 R CA 1.763 57.907 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 1.185 121.619 120.400 0.057 0.000 2.555 637 K HA 0.025 4.345 4.320 0.000 0.000 0.193 637 K C 1.656 178.275 176.600 0.032 0.000 1.032 637 K CA 1.117 57.422 56.287 0.030 0.000 1.004 637 K CB 0.011 32.513 32.500 0.003 0.000 0.804 637 K HN 0.564 nan 8.250 nan 0.000 0.496 638 I N -2.289 118.321 120.570 0.068 0.000 3.974 638 I HA 0.177 4.347 4.170 0.000 0.000 0.334 638 I C -0.782 175.356 176.117 0.034 0.000 1.437 638 I CA -0.367 60.976 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 0.164 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 0.302 63.518 63.200 0.028 0.000 0.867 640 S HN 0.927 nan 8.310 nan 0.000 0.449 641 G N -1.651 107.080 108.800 -0.115 0.000 2.427 641 G HA2 0.513 4.473 3.960 0.000 0.000 0.306 641 G HA3 0.513 4.473 3.960 0.000 0.000 0.306 641 G C -2.098 172.629 174.900 -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 -1.041 119.315 120.300 0.094 0.000 2.570 642 Y HA 0.781 5.331 4.550 0.000 0.000 0.345 642 Y C 0.236 176.199 175.900 0.105 0.000 1.014 642 Y CA -0.900 57.259 58.100 0.098 0.000 1.063 642 Y CB 2.340 40.841 38.460 0.069 0.000 1.272 642 Y HN 0.390 nan 8.280 nan 0.000 0.477 643 I N 2.189 122.949 120.570 0.317 0.000 2.466 643 I HA 0.466 4.636 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 1.779 39.932 38.000 0.255 0.000 1.249 643 I HN 0.187 nan 8.210 nan 0.000 0.429 644 V N 6.110 126.058 119.914 0.057 0.000 2.350 644 V HA 0.386 4.506 4.120 0.000 0.000 0.285 644 V C -0.160 175.883 176.094 -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 33.140 31.823 0.102 0.000 1.000 644 V HN 0.863 nan 8.190 nan 0.000 0.433 645 E N 5.427 125.522 120.200 -0.174 0.000 2.404 645 E HA 0.830 5.180 4.350 0.000 0.000 0.264 645 E C -1.302 175.214 176.600 -0.140 0.000 0.946 645 E CA -1.114 55.213 56.400 -0.121 0.000 0.806 645 E CB 2.832 32.482 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 -0.789 175.240 176.117 -0.147 0.000 1.042 646 I CA -0.682 60.553 61.300 -0.110 0.000 1.067 646 I CB 2.049 40.009 38.000 -0.067 0.000 1.233 646 I HN 0.620 nan 8.210 nan 0.000 0.431 647 E N 5.748 125.852 120.200 -0.159 0.000 2.174 647 E HA 0.135 4.485 4.350 0.000 0.000 0.282 647 E C -0.825 175.571 176.600 -0.340 0.000 0.992 647 E CA -0.579 55.711 56.400 -0.183 0.000 0.803 647 E CB 1.325 30.966 29.700 -0.098 0.000 1.090 647 E HN 0.496 nan 8.360 nan 0.000 0.396 648 D N 1.925 122.073 120.400 -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 -0.254 0.000 1.218 648 D CA 0.298 53.935 54.000 -0.605 0.000 0.945 648 D CB 1.346 41.905 40.800 -0.402 0.000 1.137 648 D HN 0.614 nan 8.370 nan 0.000 0.464 649 T N -1.148 113.344 114.554 -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 1.158 63.271 62.100 0.022 0.000 1.105 649 T CB 0.092 69.025 68.868 0.109 0.000 0.884 649 T HN 0.553 nan 8.240 nan 0.000 0.522 650 E N 0.993 121.172 120.200 -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 56.724 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 -0.836 174.025 174.900 -0.065 0.000 1.884 651 G CA -0.524 44.541 45.100 -0.058 0.000 1.132 651 G HN 0.065 nan 8.290 nan 0.000 0.633 652 L N 0.476 121.638 121.223 -0.101 0.000 2.313 652 L HA 0.776 5.116 4.340 0.000 0.000 0.268 652 L C -0.063 176.764 176.870 -0.072 0.000 1.010 652 L CA -1.200 53.585 54.840 -0.091 0.000 0.814 652 L CB 1.892 43.871 42.059 -0.133 0.000 1.304 652 L HN 0.037 nan 8.230 nan 0.000 0.441 653 K N 1.953 122.327 120.400 -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 0.477 nan 8.250 nan 0.000 0.594 654 E N 1.805 121.987 120.200 -0.031 0.000 2.109 654 E HA 0.271 4.621 4.350 0.000 0.000 0.278 654 E C -0.818 175.775 176.600 -0.012 0.000 0.954 654 E CA -0.613 55.779 56.400 -0.014 0.000 0.779 654 E CB 1.232 30.926 29.700 -0.012 0.000 1.093 654 E HN 0.015 nan 8.360 nan 0.000 0.401 655 V N 6.540 126.456 119.914 0.003 0.000 2.398 655 V HA 0.115 4.235 4.120 0.000 0.000 0.286 655 V C 1.411 177.511 176.094 0.010 0.000 1.026 655 V CA -0.595 61.708 62.300 0.004 0.000 0.868 655 V CB 1.166 33.003 31.823 0.023 0.000 0.982 655 V HN 0.782 nan 8.190 nan 0.000 0.443 656 I N 3.452 124.030 120.570 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 2.247 120.970 118.700 0.038 0.000 2.663 657 N HA -0.007 4.733 4.740 0.000 0.000 0.250 657 N C -0.812 174.664 175.510 -0.056 0.000 1.129 657 N CA 0.033 53.066 53.050 -0.028 0.000 0.995 657 N CB 0.508 38.990 38.487 -0.009 0.000 1.324 657 N HN 0.188 nan 8.380 nan 0.000 0.512 658 D N 1.852 122.217 120.400 -0.059 0.000 2.781 658 D HA 0.261 4.901 4.640 0.000 0.000 0.254 658 D C -0.666 175.592 176.300 -0.071 0.000 1.213 658 D CA -0.273 53.704 54.000 -0.039 0.000 0.994 658 D CB 0.196 40.989 40.800 -0.011 0.000 1.019 658 D HN 0.365 nan 8.370 nan 0.000 0.514 659 R N 0.668 121.097 120.500 -0.119 0.000 2.629 659 R HA 0.095 4.435 4.340 0.000 0.000 0.266 659 R C 0.286 176.494 176.300 -0.154 0.000 1.051 659 R CA -0.825 55.175 56.100 -0.168 0.000 0.895 659 R CB 0.652 30.767 30.300 -0.307 0.000 1.246 659 R HN 0.225 nan 8.270 nan 0.000 0.459 660 Y N 0.458 120.736 120.300 -0.037 0.000 2.241 660 Y HA -0.163 4.387 4.550 0.000 0.000 0.286 660 Y C 0.815 176.697 175.900 -0.031 0.000 1.166 660 Y CA 1.909 60.009 58.100 0.001 0.000 1.203 660 Y CB -0.355 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 -0.687 119.324 120.400 -0.648 0.000 2.427 661 D HA 0.119 4.759 4.640 0.000 0.000 0.224 661 D C 0.491 176.491 176.300 -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 39.890 40.800 -0.671 0.000 0.974 661 D HN 0.481 nan 8.370 nan 0.000 0.498 662 M N 0.423 119.712 119.600 -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 54.679 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 -0.611 120.538 121.223 -0.123 0.000 2.298 663 L HA 0.104 4.444 4.340 0.000 0.000 0.209 663 L C 1.438 178.384 176.870 0.127 0.000 1.084 663 L CA 0.144 55.011 54.840 0.045 0.000 0.816 663 L CB -0.263 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 2.243 121.024 118.700 0.135 0.000 2.380 664 N HA -0.049 4.691 4.740 0.000 0.000 0.292 664 N C 0.474 176.103 175.510 0.198 0.000 1.302 664 N CA 0.456 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 -0.126 120.529 120.570 0.143 0.000 4.866 665 I HA 0.162 4.332 4.170 0.000 0.000 0.325 665 I C 0.197 176.312 176.117 -0.003 0.000 1.240 665 I CA -0.459 60.878 61.300 0.063 0.000 1.355 665 I CB -0.294 37.759 38.000 0.088 0.000 1.395 665 I HN 0.230 nan 8.210 nan 0.000 0.479 666 S N 2.765 118.535 115.700 0.117 0.000 2.457 666 S HA 0.398 4.869 4.470 0.000 0.000 0.294 666 S C 0.121 174.756 174.600 0.058 0.000 1.201 666 S CA -0.392 57.876 58.200 0.113 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 2.679 118.392 115.700 0.021 0.000 2.690 667 S HA 0.645 5.115 4.470 0.000 0.000 0.291 667 S C -0.627 174.033 174.600 0.101 0.000 1.138 667 S CA -0.830 57.408 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 2.490 123.760 121.223 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 2.139 122.661 120.500 0.036 0.000 2.594 669 R HA 0.122 4.462 4.340 0.000 0.000 0.272 669 R C 0.738 177.031 176.300 -0.012 0.000 1.074 669 R CA -0.003 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 0.717 nan 8.270 nan 0.000 0.472 670 Q N 0.903 120.690 119.800 -0.022 0.000 2.488 670 Q HA -0.116 4.224 4.340 0.000 0.000 0.211 670 Q C 0.351 176.337 176.000 -0.023 0.000 0.967 670 Q CA 1.747 57.538 55.803 -0.020 0.000 0.926 670 Q CB 0.016 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 -0.629 119.753 120.400 -0.030 0.000 2.363 671 D HA 0.098 4.738 4.640 0.000 0.000 0.226 671 D C 0.993 177.280 176.300 -0.023 0.000 1.020 671 D CA 0.608 54.590 54.000 -0.031 0.000 0.892 671 D CB -0.150 40.623 40.800 -0.045 0.000 0.900 671 D HN 0.373 nan 8.370 nan 0.000 0.531 672 G N -0.133 108.658 108.800 -0.016 0.000 2.142 672 G HA2 -0.257 3.703 3.960 0.000 0.000 0.225 672 G HA3 -0.257 3.703 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 44.984 45.100 -0.009 0.000 0.716 672 G HN 0.453 nan 8.290 nan 0.000 0.508 673 K N 0.515 120.911 120.400 -0.006 0.000 2.507 673 K HA 0.496 4.816 4.320 0.000 0.000 0.251 673 K C -0.122 176.496 176.600 0.029 0.000 0.943 673 K CA -0.733 55.554 56.287 -0.000 0.000 0.794 673 K CB 1.783 34.275 32.500 -0.014 0.000 1.188 673 K HN 0.086 nan 8.250 nan 0.000 0.428 674 T N 2.469 117.044 114.554 0.035 0.000 2.916 674 T HA 0.145 4.495 4.350 0.000 0.000 0.303 674 T C -0.738 174.037 174.700 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 4.112 124.027 119.950 -0.060 0.000 2.518 675 F HA 0.608 5.135 4.527 0.000 0.000 0.323 675 F C -0.930 174.790 175.800 -0.133 0.000 1.129 675 F CA -1.843 56.091 58.000 -0.109 0.000 0.920 675 F CB 0.641 39.583 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 -1.074 174.211 176.117 -1.388 0.000 0.983 676 I CA -0.655 60.120 61.300 -0.875 0.000 1.235 676 I CB 1.755 39.285 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 0.040 176.061 176.300 -0.466 0.000 1.279 677 D CA -0.391 53.138 54.000 -0.785 0.000 0.925 677 D CB 0.909 41.403 40.800 -0.509 0.000 1.261 677 D HN 0.240 nan 8.370 nan 0.000 0.567 678 F N 2.259 122.124 119.950 -0.143 0.000 2.206 678 F HA 0.068 4.595 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 0.498 58.468 58.000 -0.051 0.000 1.323 678 F CB -0.338 38.643 39.000 -0.031 0.000 1.028 678 F HN 0.318 nan 8.300 nan 0.000 0.492 679 K N 0.793 121.264 120.400 0.119 0.000 2.074 679 K HA -0.267 4.053 4.320 0.000 0.000 0.209 679 K C 2.069 178.664 176.600 -0.010 0.000 1.048 679 K CA 1.647 57.972 56.287 0.063 0.000 0.926 679 K CB -0.450 32.073 32.500 0.039 0.000 0.713 679 K HN 0.222 nan 8.250 nan 0.000 0.444 680 K N 0.271 120.606 120.400 -0.108 0.000 2.173 680 K HA -0.190 4.130 4.320 0.000 0.000 0.207 680 K C 0.283 176.669 176.600 -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 -0.392 119.918 120.300 0.017 0.000 2.557 681 Y HA 0.234 4.784 4.550 0.000 0.000 0.352 681 Y C -0.206 175.711 175.900 0.029 0.000 0.918 681 Y CA -0.700 57.410 58.100 0.015 0.000 1.232 681 Y CB 0.514 38.980 38.460 0.011 0.000 1.235 681 Y HN 0.074 nan 8.280 nan 0.000 0.596 682 N N 0.487 119.271 118.700 0.140 0.000 2.228 682 N HA 0.052 4.792 4.740 0.000 0.000 0.237 682 N C -1.280 174.267 175.510 0.062 0.000 1.382 682 N CA 0.132 53.243 53.050 0.102 0.000 0.787 682 N CB 0.389 38.942 38.487 0.109 0.000 1.320 682 N HN 0.137 nan 8.380 nan 0.000 0.507 683 D N 1.754 122.185 120.400 0.051 0.000 2.760 683 D HA -0.181 4.459 4.640 0.000 0.000 0.244 683 D C 0.059 176.370 176.300 0.017 0.000 1.123 683 D CA 1.068 55.084 54.000 0.027 0.000 0.719 683 D CB -0.588 40.226 40.800 0.022 0.000 1.045 683 D HN 0.594 nan 8.370 nan 0.000 0.426 684 K N -2.286 118.120 120.400 0.009 0.000 3.553 684 K HA -0.257 4.063 4.320 0.000 0.000 0.280 684 K C 0.789 177.405 176.600 0.027 0.000 1.061 684 K CA 1.486 57.778 56.287 0.008 0.000 1.101 684 K CB -0.837 31.665 32.500 0.004 0.000 1.421 684 K HN 0.419 nan 8.250 nan 0.000 0.440 685 L N 2.521 123.765 121.223 0.034 0.000 2.350 685 L HA 0.302 4.642 4.340 0.000 0.000 0.275 685 L C -1.590 175.323 176.870 0.072 0.000 1.099 685 L CA -2.211 52.657 54.840 0.046 0.000 0.808 685 L CB 0.446 42.525 42.059 0.034 0.000 1.149 685 L HN -0.077 nan 8.230 nan 0.000 0.442 686 P HA 0.017 nan 4.420 nan 0.000 0.274 686 P C -0.108 177.260 177.300 0.113 0.000 1.264 686 P CA -0.374 62.796 63.100 0.117 0.000 0.795 686 P CB 0.650 32.417 31.700 0.111 0.000 1.064 687 L N -0.975 120.307 121.223 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 1.362 121.650 120.300 -0.018 0.000 2.447 688 Y HA 0.434 4.984 4.550 0.000 0.000 0.325 688 Y C -0.292 175.612 175.900 0.007 0.000 0.976 688 Y CA -0.926 57.174 58.100 0.000 0.000 1.280 688 Y CB 0.628 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 5.580 125.944 120.570 -0.344 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 61.122 61.300 -0.362 0.000 1.261 689 I CB 0.748 38.633 38.000 -0.192 0.000 1.475 689 I HN 0.694 nan 8.210 nan 0.000 0.533 690 S N 4.527 119.776 115.700 -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 -0.659 0.000 0.993 690 S CB -0.026 63.037 63.200 -0.228 0.000 0.808 690 S HN 0.727 nan 8.310 nan 0.000 0.478 691 N N -0.261 117.950 118.700 -0.814 0.000 2.549 691 N HA 0.255 4.995 4.740 0.000 0.000 0.290 691 N C -2.982 172.195 175.510 -0.555 0.000 1.122 691 N CA -1.496 51.071 53.050 -0.805 0.000 0.885 691 N CB 2.020 39.733 38.487 -1.290 0.000 1.455 691 N HN -0.013 nan 8.380 nan 0.000 0.521 692 P HA 0.047 nan 4.420 nan 0.000 0.274 692 P C -0.325 177.000 177.300 0.042 0.000 1.370 692 P CA 0.604 63.650 63.100 -0.090 0.000 0.760 692 P CB -0.019 31.648 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 0.455 176.094 175.510 0.216 0.000 1.223 693 N CA -0.249 52.867 53.050 0.111 0.000 0.896 693 N CB 0.086 38.576 38.487 0.005 0.000 1.064 693 N HN 0.230 nan 8.380 nan 0.000 0.518 694 Y N 1.110 121.418 120.300 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 -0.504 57.582 58.100 -0.024 0.000 1.799 694 Y CB 0.649 39.075 38.460 -0.058 0.000 1.611 694 Y HN -0.359 nan 8.280 nan 0.000 0.635 695 K N 0.746 121.202 120.400 0.093 0.000 2.345 695 K HA 0.429 4.749 4.320 0.000 0.000 0.255 695 K C -1.649 174.912 176.600 -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 -0.420 175.592 176.094 -0.136 0.000 1.030 696 V CA -0.895 61.329 62.300 -0.126 0.000 0.844 696 V CB 0.668 32.420 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 -0.281 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 2.745 122.494 119.914 -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 1.048 32.926 31.823 0.091 0.000 0.999 698 V HN 0.470 nan 8.190 nan 0.000 0.424 699 Y N 1.729 122.137 120.300 0.179 0.000 2.598 699 Y HA 0.868 5.418 4.550 0.000 0.000 0.340 699 Y C 0.372 176.480 175.900 0.345 0.000 1.038 699 Y CA -1.434 56.773 58.100 0.179 0.000 1.100 699 Y CB 2.045 40.570 38.460 0.108 0.000 1.281 699 Y HN 0.732 nan 8.280 nan 0.000 0.488 700 A N 0.812 123.876 122.820 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 0.177 0.000 0.801 700 A CB 0.971 20.048 19.000 0.129 0.000 1.234 700 A HN 0.483 nan 8.150 nan 0.000 0.469 701 V N 2.636 122.518 119.914 -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 -0.325 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 0.164 4.515 4.350 0.000 0.000 0.312 702 T C 1.143 175.834 174.700 -0.014 0.000 1.071 702 T CA -0.317 61.771 62.100 -0.021 0.000 1.128 702 T CB 0.967 69.823 68.868 -0.021 0.000 0.984 702 T HN 0.608 nan 8.240 nan 0.000 0.549 703 K N 1.123 121.518 120.400 -0.008 0.000 2.113 703 K HA -0.196 4.124 4.320 0.000 0.000 0.208 703 K C 2.403 178.995 176.600 -0.015 0.000 1.047 703 K CA 2.066 58.343 56.287 -0.017 0.000 0.928 703 K CB -0.143 32.352 32.500 -0.008 0.000 0.716 703 K HN 0.936 nan 8.250 nan 0.000 0.446 704 E N 0.263 120.467 120.200 0.007 0.000 2.268 704 E HA -0.134 4.216 4.350 0.000 0.000 0.195 704 E C 1.303 177.906 176.600 0.004 0.000 0.995 704 E CA 0.931 57.340 56.400 0.016 0.000 0.836 704 E CB 0.006 29.737 29.700 0.051 0.000 0.763 704 E HN 0.229 nan 8.360 nan 0.000 0.491 705 N N 0.512 119.211 118.700 -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 -0.008 0.000 1.076 705 N CA 0.543 53.590 53.050 -0.005 0.000 0.889 705 N CB 0.586 39.070 38.487 -0.006 0.000 1.040 705 N HN 0.121 nan 8.380 nan 0.000 0.463 706 T N 1.608 116.155 114.554 -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 61.715 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 1.906 122.474 120.570 -0.003 0.000 2.982 707 I HA 0.580 4.750 4.170 0.000 0.000 0.312 707 I C 0.167 176.242 176.117 -0.069 0.000 1.041 707 I CA -1.198 60.065 61.300 -0.062 0.000 1.053 707 I CB 1.808 39.769 38.000 -0.065 0.000 1.248 707 I HN 0.568 nan 8.210 nan 0.000 0.471 708 I N -0.731 119.716 120.570 -0.206 0.000 4.439 708 I HA 0.501 4.671 4.170 0.000 0.000 0.331 708 I C -0.359 175.383 176.117 -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 0.607 5.347 4.740 0.000 0.000 0.270 709 N C -2.890 172.248 175.510 -0.620 0.000 1.285 709 N CA -1.230 51.308 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 -0.431 176.814 177.300 -0.091 0.000 1.200 710 P CA 0.080 63.122 63.100 -0.097 0.000 0.772 710 P CB 0.519 32.236 31.700 0.028 0.000 0.855 711 S N 1.427 117.101 115.700 -0.043 0.000 2.641 711 S HA -0.033 4.437 4.470 0.000 0.000 0.251 711 S C 1.554 176.136 174.600 -0.030 0.000 1.332 711 S CA -0.505 57.672 58.200 -0.039 0.000 0.968 711 S CB 0.034 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 1.572 121.757 120.200 -0.025 0.000 2.113 712 E HA -0.263 4.087 4.350 0.000 0.000 0.210 712 E C 1.611 178.206 176.600 -0.009 0.000 1.040 712 E CA 2.248 58.637 56.400 -0.018 0.000 0.847 712 E CB -0.848 28.844 29.700 -0.014 0.000 0.755 712 E HN 0.718 nan 8.360 nan 0.000 0.459 713 N N -0.496 118.202 118.700 -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 54.512 53.050 0.006 0.000 0.887 713 N CB -0.559 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 -1.830 106.982 108.800 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 -1.324 173.606 174.900 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 2.463 122.888 120.400 0.042 0.000 2.429 715 D HA 0.162 4.802 4.640 0.000 0.000 0.253 715 D C 1.531 177.887 176.300 0.093 0.000 1.294 715 D CA 0.502 54.533 54.000 0.051 0.000 1.063 715 D CB 0.868 41.689 40.800 0.035 0.000 1.096 715 D HN 0.317 nan 8.370 nan 0.000 0.516 716 T N -1.481 113.138 114.554 0.109 0.000 3.406 716 T HA 0.202 4.552 4.350 0.000 0.000 0.244 716 T C 0.486 175.240 174.700 0.089 0.000 0.949 716 T CA -0.730 61.472 62.100 0.169 0.000 0.926 716 T CB -0.438 68.496 68.868 0.111 0.000 1.089 716 T HN 0.134 nan 8.240 nan 0.000 0.604 717 S N -0.180 115.571 115.700 0.084 0.000 2.600 717 S HA 0.484 4.954 4.470 0.000 0.000 0.300 717 S C 0.666 175.305 174.600 0.066 0.000 1.087 717 S CA -0.492 57.737 58.200 0.049 0.000 0.965 717 S CB 1.461 64.680 63.200 0.033 0.000 1.089 717 S HN 0.380 nan 8.310 nan 0.000 0.496 718 T N -0.592 113.993 114.554 0.053 0.000 3.658 718 T HA 0.068 4.418 4.350 0.000 0.000 0.250 718 T C 0.921 175.657 174.700 0.060 0.000 1.060 718 T CA 0.286 62.427 62.100 0.068 0.000 0.962 718 T CB -1.105 67.807 68.868 0.073 0.000 1.075 718 T HN 0.634 nan 8.240 nan 0.000 0.610 719 N N 2.414 121.143 118.700 0.049 0.000 2.048 719 N HA 0.040 4.780 4.740 0.000 0.000 0.193 719 N C 1.476 177.003 175.510 0.028 0.000 1.061 719 N CA 1.416 54.487 53.050 0.036 0.000 0.849 719 N CB -0.765 37.740 38.487 0.029 0.000 1.044 719 N HN 0.489 nan 8.380 nan 0.000 0.429 720 G N 0.448 109.263 108.800 0.025 0.000 3.213 720 G HA2 0.436 4.396 3.960 0.000 0.000 0.263 720 G HA3 0.436 4.396 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 -0.205 44.903 45.100 0.013 0.000 1.983 720 G HN 0.308 nan 8.290 nan 0.000 0.616 721 I N -0.247 120.332 120.570 0.015 0.000 2.647 721 I HA 0.297 4.467 4.170 0.000 0.000 0.295 721 I C -0.105 176.006 176.117 -0.010 0.000 1.078 721 I CA -0.976 60.332 61.300 0.014 0.000 1.048 721 I CB 3.066 41.090 38.000 0.041 0.000 1.239 721 I HN 0.042 nan 8.210 nan 0.000 0.421 722 K N 6.791 127.180 120.400 -0.018 0.000 2.222 722 K HA 0.200 4.520 4.320 0.000 0.000 0.243 722 K C 0.009 176.574 176.600 -0.058 0.000 1.160 722 K CA -0.464 55.798 56.287 -0.043 0.000 1.090 722 K CB 0.161 32.641 32.500 -0.033 0.000 1.694 722 K HN 0.445 nan 8.250 nan 0.000 0.361 723 K N 2.085 122.430 120.400 -0.092 0.000 2.136 723 K HA 0.292 4.612 4.320 0.000 0.000 0.237 723 K C -0.090 176.387 176.600 -0.205 0.000 1.048 723 K CA -0.394 55.823 56.287 -0.116 0.000 0.880 723 K CB 0.780 33.189 32.500 -0.150 0.000 1.105 723 K HN 0.203 nan 8.250 nan 0.000 0.507 724 I N 0.728 121.198 120.570 -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 2.195 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 -0.054 0.000 2.600 725 L HA 0.117 4.457 4.340 0.000 0.000 0.278 725 L C 0.208 177.165 176.870 0.145 0.000 1.139 725 L CA 0.398 55.339 54.840 0.169 0.000 0.933 725 L CB 0.254 42.361 42.059 0.078 0.000 1.266 725 L HN 0.619 nan 8.230 nan 0.000 0.471 726 I N 5.338 126.035 120.570 0.212 0.000 3.039 726 I HA 0.183 4.353 4.170 0.000 0.000 0.270 726 I C 0.041 176.274 176.117 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 -0.209 119.742 119.950 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 -1.119 56.870 58.000 -0.017 0.000 0.915 727 F CB 1.902 40.880 39.000 -0.036 0.000 1.208 727 F HN -0.304 nan 8.300 nan 0.000 0.453 728 S N 5.508 120.875 115.700 -0.555 0.000 2.689 728 S HA 0.375 4.846 4.470 0.000 0.000 0.151 728 S C -1.639 172.647 174.600 -0.524 0.000 1.155 728 S CA -0.692 57.264 58.200 -0.406 0.000 1.144 728 S CB -0.229 62.875 63.200 -0.160 0.000 1.526 728 S HN 0.522 nan 8.310 nan 0.000 0.419 729 K N 2.282 122.263 120.400 -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 1.106 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 0.034 120.251 120.400 -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 0.116 56.244 56.287 -0.264 0.000 0.859 730 K CB 0.026 32.210 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 0.975 175.904 174.900 0.049 0.000 1.140 731 G CA 0.249 45.351 45.100 0.004 0.000 0.800 731 G HN 0.582 nan 8.290 nan 0.000 0.533 732 Y N -0.290 119.992 120.300 -0.031 0.000 2.461 732 Y HA 0.477 5.027 4.550 0.000 0.000 0.277 732 Y C 1.291 177.187 175.900 -0.008 0.000 1.182 732 Y CA -0.849 57.237 58.100 -0.023 0.000 1.276 732 Y CB -0.111 38.332 38.460 -0.029 0.000 1.087 732 Y HN 0.214 nan 8.280 nan 0.000 0.519 733 E N 0.347 120.402 120.200 -0.241 0.000 2.569 733 E HA 0.297 4.647 4.350 0.000 0.000 0.205 733 E C 0.517 177.089 176.600 -0.046 0.000 1.006 733 E CA 0.097 56.390 56.400 -0.178 0.000 0.985 733 E CB 0.360 29.878 29.700 -0.302 0.000 1.060 733 E HN 0.554 nan 8.360 nan 0.000 0.460 734 I N -0.876 119.693 120.570 -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 61.134 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