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_E 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 2.563 122.459 119.914 -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 0.018 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 31.941 31.700 -0.024 0.000 0.806 177 D N 2.192 122.566 120.400 -0.044 0.000 2.381 177 D HA 0.122 4.763 4.640 0.000 0.000 0.245 177 D C 0.843 177.129 176.300 -0.023 0.000 1.297 177 D CA -0.384 53.585 54.000 -0.052 0.000 0.931 177 D CB 0.557 41.311 40.800 -0.077 0.000 1.334 177 D HN 0.045 nan 8.370 nan 0.000 0.535 178 R N 0.673 121.166 120.500 -0.012 0.000 2.092 178 R HA -0.091 4.249 4.340 0.000 0.000 0.231 178 R C 0.964 177.282 176.300 0.029 0.000 1.119 178 R CA 1.735 57.839 56.100 0.007 0.000 0.970 178 R CB 0.104 30.409 30.300 0.008 0.000 0.864 178 R HN 0.354 nan 8.270 nan 0.000 0.440 179 D N -0.847 119.575 120.400 0.036 0.000 2.317 179 D HA -0.131 4.509 4.640 0.000 0.000 0.211 179 D C 0.428 176.811 176.300 0.137 0.000 0.966 179 D CA 0.443 54.499 54.000 0.092 0.000 0.876 179 D CB -0.345 40.502 40.800 0.077 0.000 0.927 179 D HN 0.093 nan 8.370 nan 0.000 0.519 180 N N 0.139 118.877 118.700 0.063 0.000 2.741 180 N HA -0.244 4.496 4.740 0.000 0.000 0.251 180 N C 0.125 175.685 175.510 0.084 0.000 1.112 180 N CA 1.292 54.379 53.050 0.062 0.000 0.750 180 N CB -1.342 37.201 38.487 0.094 0.000 1.119 180 N HN 0.511 nan 8.380 nan 0.000 0.561 181 D N -2.461 117.946 120.400 0.012 0.000 2.123 181 D HA 0.155 4.795 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 1.889 55.828 54.000 -0.103 0.000 0.831 181 D CB -0.602 40.046 40.800 -0.253 0.000 0.974 181 D HN 0.594 nan 8.370 nan 0.000 0.469 182 G N -0.495 108.130 108.800 -0.292 0.000 2.813 182 G HA2 -0.111 3.850 3.960 0.000 0.000 0.194 182 G HA3 -0.111 3.850 3.960 0.000 0.000 0.194 182 G C 0.004 174.515 174.900 -0.649 0.000 1.010 182 G CA -0.124 44.640 45.100 -0.559 0.000 0.771 182 G HN 0.292 nan 8.290 nan 0.000 0.485 183 I N 3.349 123.600 120.570 -0.532 0.000 2.304 183 I HA 0.303 4.474 4.170 0.000 0.000 0.291 183 I C -2.186 173.734 176.117 -0.328 0.000 1.018 183 I CA -2.131 58.865 61.300 -0.506 0.000 1.260 183 I CB 1.767 39.403 38.000 -0.607 0.000 1.390 183 I HN -0.105 nan 8.210 nan 0.000 0.475 184 P HA -0.004 nan 4.420 nan 0.000 0.266 184 P C 0.085 177.312 177.300 -0.122 0.000 1.195 184 P CA -0.057 62.948 63.100 -0.157 0.000 0.768 184 P CB 0.615 32.242 31.700 -0.122 0.000 0.838 185 D N 1.635 121.990 120.400 -0.074 0.000 2.205 185 D HA -0.224 4.416 4.640 0.000 0.000 0.190 185 D C 1.985 178.276 176.300 -0.015 0.000 1.002 185 D CA 2.425 56.402 54.000 -0.038 0.000 0.848 185 D CB -1.175 39.613 40.800 -0.020 0.000 0.975 185 D HN 0.471 nan 8.370 nan 0.000 0.449 186 S N 1.205 116.901 115.700 -0.006 0.000 2.406 186 S HA -0.279 4.192 4.470 0.000 0.000 0.242 186 S C 2.308 176.939 174.600 0.051 0.000 1.079 186 S CA 1.583 59.795 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 2.106 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 1.862 178.581 176.600 0.198 0.000 1.014 188 E CA 1.808 58.299 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 0.325 nan 8.360 nan 0.000 0.469 189 V N -0.361 119.624 119.914 0.119 0.000 2.575 189 V HA -0.058 4.062 4.120 0.000 0.000 0.242 189 V C 1.815 177.961 176.094 0.085 0.000 1.045 189 V CA 1.598 63.950 62.300 0.086 0.000 1.065 189 V CB -0.240 31.615 31.823 0.054 0.000 0.717 189 V HN 0.163 nan 8.190 nan 0.000 0.467 190 E N 0.184 120.445 120.200 0.102 0.000 2.250 190 E HA 0.396 4.746 4.350 0.000 0.000 0.192 190 E C 0.928 177.592 176.600 0.106 0.000 0.986 190 E CA 0.722 57.178 56.400 0.094 0.000 0.849 190 E CB 0.527 30.283 29.700 0.094 0.000 0.797 190 E HN 0.604 nan 8.360 nan 0.000 0.482 191 G N 0.200 109.094 108.800 0.158 0.000 2.326 191 G HA2 0.209 4.169 3.960 0.000 0.000 0.478 191 G HA3 0.209 4.169 3.960 0.000 0.000 0.478 191 G C -1.422 173.630 174.900 0.253 0.000 1.551 191 G CA -0.614 44.539 45.100 0.088 0.000 0.946 191 G HN 0.142 nan 8.290 nan 0.000 0.671 192 Y N -2.330 118.016 120.300 0.077 0.000 2.895 192 Y HA 0.888 5.438 4.550 0.000 0.000 0.339 192 Y C -0.446 175.533 175.900 0.131 0.000 1.363 192 Y CA -0.695 57.492 58.100 0.146 0.000 1.085 192 Y CB 1.249 39.768 38.460 0.098 0.000 1.500 192 Y HN 1.464 nan 8.280 nan 0.000 0.442 193 T N 0.347 115.129 114.554 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 -0.577 61.706 62.100 0.303 0.000 1.076 193 T CB 1.177 70.098 68.868 0.088 0.000 1.483 193 T HN 0.869 nan 8.240 nan 0.000 0.487 194 V N 3.690 123.803 119.914 0.331 0.000 2.539 194 V HA 0.747 4.867 4.120 0.000 0.000 0.292 194 V C -0.129 176.076 176.094 0.185 0.000 1.045 194 V CA -0.301 62.147 62.300 0.246 0.000 0.945 194 V CB 1.640 33.595 31.823 0.221 0.000 0.993 194 V HN 0.969 nan 8.190 nan 0.000 0.464 195 D N 1.821 122.330 120.400 0.181 0.000 2.602 195 D HA 0.568 5.208 4.640 0.000 0.000 0.236 195 D C -1.109 175.289 176.300 0.164 0.000 1.209 195 D CA -0.357 53.741 54.000 0.164 0.000 0.831 195 D CB 2.511 43.416 40.800 0.177 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 2.347 196 V HA 0.543 4.664 4.120 0.000 0.000 0.280 196 V C 0.941 177.109 176.094 0.123 0.000 1.021 196 V CA -0.707 61.649 62.300 0.094 0.000 0.847 196 V CB 1.113 32.970 31.823 0.056 0.000 0.990 196 V HN 0.615 nan 8.190 nan 0.000 0.444 197 K N 3.835 124.324 120.400 0.148 0.000 2.696 197 K HA 0.134 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 0.329 56.729 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 0.572 119.324 118.700 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 -0.130 38.384 38.487 0.045 0.000 1.057 198 N HN 0.223 nan 8.380 nan 0.000 0.428 199 K N 0.293 120.698 120.400 0.007 0.000 2.402 199 K HA 0.218 4.538 4.320 0.000 0.000 0.204 199 K C 0.024 176.604 176.600 -0.033 0.000 1.056 199 K CA -0.034 56.251 56.287 -0.003 0.000 1.069 199 K CB 0.669 33.169 32.500 -0.001 0.000 0.888 199 K HN 0.122 nan 8.250 nan 0.000 0.546 200 R N 0.843 121.299 120.500 -0.074 0.000 2.543 200 R HA 0.284 4.624 4.340 0.000 0.000 0.268 200 R C 0.346 176.525 176.300 -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 30.358 30.300 -0.284 0.000 1.110 200 R HN 0.001 nan 8.270 nan 0.000 0.549 201 T N -1.530 112.878 114.554 -0.242 0.000 2.792 201 T HA 0.615 4.965 4.350 0.000 0.000 0.280 201 T C -0.744 173.822 174.700 -0.222 0.000 0.990 201 T CA -0.634 61.383 62.100 -0.139 0.000 0.960 201 T CB 0.389 69.241 68.868 -0.026 0.000 0.939 201 T HN 0.177 nan 8.240 nan 0.000 0.439 202 F N 2.669 122.670 119.950 0.086 0.000 2.443 202 F HA 0.575 5.102 4.527 0.000 0.000 0.335 202 F C -0.119 175.739 175.800 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 40.935 39.000 0.080 0.000 1.136 202 F HN 0.509 nan 8.300 nan 0.000 0.470 203 L N 3.808 125.218 121.223 0.312 0.000 2.270 203 L HA 0.484 4.824 4.340 0.000 0.000 0.286 203 L C -0.193 176.789 176.870 0.187 0.000 1.059 203 L CA 0.272 55.232 54.840 0.201 0.000 0.839 203 L CB 0.159 42.257 42.059 0.064 0.000 1.221 203 L HN 0.501 nan 8.230 nan 0.000 0.431 204 S N 6.369 122.202 115.700 0.221 0.000 2.648 204 S HA 0.803 5.273 4.470 0.000 0.000 0.305 204 S C -2.736 172.032 174.600 0.279 0.000 1.094 204 S CA -1.564 56.764 58.200 0.213 0.000 0.983 204 S CB 1.575 64.920 63.200 0.242 0.000 1.101 204 S HN 0.542 nan 8.310 nan 0.000 0.514 205 P HA 0.104 nan 4.420 nan 0.000 0.276 205 P C -0.424 177.145 177.300 0.448 0.000 1.252 205 P CA -0.629 62.666 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 2.442 123.839 121.300 0.163 0.000 2.193 206 W HA 0.139 4.799 4.660 0.000 0.000 0.338 206 W C -0.727 175.933 176.519 0.234 0.000 1.310 206 W CA -0.056 57.404 57.345 0.192 0.000 1.243 206 W CB 0.453 29.955 29.460 0.071 0.000 1.165 206 W HN 0.146 nan 8.180 nan 0.000 0.566 207 I N 5.647 125.960 120.570 -0.428 0.000 2.719 207 I HA -0.054 4.116 4.170 0.000 0.000 0.275 207 I C 1.097 176.710 176.117 -0.839 0.000 1.228 207 I CA -0.413 60.552 61.300 -0.558 0.000 1.035 207 I CB 0.613 38.214 38.000 -0.665 0.000 1.286 207 I HN 0.430 nan 8.210 nan 0.000 0.531 208 S N 3.042 118.317 115.700 -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 1.735 59.674 58.200 -0.435 0.000 1.035 208 S CB -0.073 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 1.800 120.321 118.700 -0.299 0.000 2.030 209 N HA -0.050 4.690 4.740 0.000 0.000 0.194 209 N C 1.995 177.358 175.510 -0.245 0.000 1.074 209 N CA 1.777 54.693 53.050 -0.222 0.000 0.860 209 N CB -0.694 37.676 38.487 -0.196 0.000 1.055 209 N HN 0.589 nan 8.380 nan 0.000 0.429 210 I N -1.208 119.167 120.570 -0.325 0.000 2.439 210 I HA -0.095 4.075 4.170 0.000 0.000 0.251 210 I C 2.013 177.968 176.117 -0.269 0.000 1.139 210 I CA 1.288 62.413 61.300 -0.292 0.000 1.438 210 I CB -0.408 37.397 38.000 -0.324 0.000 1.085 210 I HN 0.055 nan 8.210 nan 0.000 0.427 211 H N 1.517 120.359 119.070 -0.379 0.000 2.284 211 H HA -0.091 4.465 4.556 0.000 0.000 0.304 211 H C 2.058 177.229 175.328 -0.262 0.000 1.069 211 H CA 1.942 57.733 56.048 -0.429 0.000 1.327 211 H CB -0.542 28.624 29.762 -0.994 0.000 1.387 211 H HN 0.484 nan 8.280 nan 0.000 0.498 212 E N 1.286 121.375 120.200 -0.185 0.000 2.208 212 E HA -0.228 4.123 4.350 0.000 0.000 0.202 212 E C 1.765 178.405 176.600 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 -0.122 4.198 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 1.537 57.834 56.287 0.016 0.000 0.937 213 K CB -0.157 32.335 32.500 -0.014 0.000 0.721 213 K HN 0.017 nan 8.250 nan 0.000 0.438 214 K N -0.471 119.961 120.400 0.052 0.000 2.228 214 K HA -0.161 4.159 4.320 0.000 0.000 0.205 214 K C 1.259 177.907 176.600 0.080 0.000 1.045 214 K CA 1.217 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 3.752 3.960 0.000 0.000 0.206 215 G HA3 -0.209 3.752 3.960 0.000 0.000 0.206 215 G C 0.282 175.246 174.900 0.108 0.000 0.995 215 G CA -0.213 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 0.519 121.833 121.223 0.151 0.000 2.332 216 L HA 0.434 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 0.890 55.806 54.840 0.126 0.000 0.830 216 L CB -0.082 42.088 42.059 0.184 0.000 1.192 216 L HN 0.227 nan 8.230 nan 0.000 0.571 217 T N -0.760 113.647 114.554 -0.246 0.000 2.900 217 T HA 0.216 4.566 4.350 0.000 0.000 0.295 217 T C -0.493 173.486 174.700 -1.203 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 2.588 122.164 120.400 -1.372 0.000 2.171 218 K HA 0.218 4.539 4.320 0.000 0.000 0.274 218 K C -1.063 174.953 176.600 -0.973 0.000 1.110 218 K CA -0.301 55.039 56.287 -1.579 0.000 0.952 218 K CB -0.094 31.479 32.500 -1.546 0.000 1.309 218 K HN 0.470 nan 8.250 nan 0.000 0.414 219 Y N 2.620 122.394 120.300 -0.876 0.000 2.316 219 Y HA 0.195 4.745 4.550 0.001 0.000 0.331 219 Y C 0.268 175.515 175.900 -1.089 0.000 1.083 219 Y CA -0.269 57.239 58.100 -0.987 0.000 1.206 219 Y CB 1.070 38.837 38.460 -1.154 0.000 1.195 219 Y HN 0.319 nan 8.280 nan 0.000 0.497 220 K N 2.710 122.869 120.400 -0.402 0.000 2.637 220 K HA 0.521 4.841 4.320 0.000 0.000 0.248 220 K C -1.016 175.597 176.600 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 1.095 116.894 115.700 0.166 0.000 2.837 221 S HA 0.465 4.935 4.470 0.000 0.000 0.314 221 S C -0.405 174.256 174.600 0.102 0.000 1.098 221 S CA -0.822 57.456 58.200 0.130 0.000 0.903 221 S CB 1.373 64.660 63.200 0.145 0.000 1.310 221 S HN 0.394 nan 8.310 nan 0.000 0.581 222 S N 1.772 117.516 115.700 0.072 0.000 2.508 222 S HA 0.469 4.939 4.470 0.000 0.000 0.284 222 S C -1.849 172.774 174.600 0.039 0.000 1.192 222 S CA -1.955 56.277 58.200 0.053 0.000 1.070 222 S CB 1.075 64.304 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 0.358 177.668 177.300 0.016 0.000 1.168 223 P CA 0.694 63.798 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 -0.358 119.861 120.200 0.030 0.000 2.481 224 E HA 0.128 4.478 4.350 0.000 0.000 0.198 224 E C 0.274 176.912 176.600 0.063 0.000 1.027 224 E CA 0.116 56.540 56.400 0.039 0.000 0.900 224 E CB 0.355 30.074 29.700 0.031 0.000 0.993 224 E HN 0.333 nan 8.360 nan 0.000 0.482 225 K N -0.369 120.075 120.400 0.074 0.000 2.259 225 K HA 0.134 4.454 4.320 0.000 0.000 0.249 225 K C -0.416 176.283 176.600 0.165 0.000 0.942 225 K CA -0.713 55.643 56.287 0.116 0.000 0.816 225 K CB 1.685 34.242 32.500 0.095 0.000 1.155 225 K HN -0.071 nan 8.250 nan 0.000 0.428 226 W N 1.885 123.197 121.300 0.021 0.000 2.381 226 W HA -0.062 4.599 4.660 0.002 0.000 0.321 226 W C 0.867 177.418 176.519 0.053 0.000 1.196 226 W CA 1.405 58.772 57.345 0.036 0.000 1.304 226 W CB 0.202 29.680 29.460 0.030 0.000 1.166 226 W HN 0.383 nan 8.180 nan 0.000 0.473 227 S N -0.488 115.386 115.700 0.290 0.000 2.566 227 S HA 0.247 4.717 4.470 0.000 0.000 0.324 227 S C 0.664 175.341 174.600 0.128 0.000 1.081 227 S CA -0.220 58.069 58.200 0.149 0.000 1.105 227 S CB 1.144 64.490 63.200 0.245 0.000 0.981 227 S HN 0.100 nan 8.310 nan 0.000 0.464 228 T N 4.150 118.755 114.554 0.084 0.000 2.849 228 T HA -0.091 4.260 4.350 0.000 0.000 0.270 228 T C 1.973 176.717 174.700 0.073 0.000 1.066 228 T CA 1.519 63.665 62.100 0.077 0.000 1.130 228 T CB -0.225 68.685 68.868 0.070 0.000 0.864 228 T HN 0.735 nan 8.240 nan 0.000 0.481 229 A N 0.373 123.244 122.820 0.085 0.000 1.970 229 A HA 0.219 4.539 4.320 0.000 0.000 0.216 229 A C 1.953 179.571 177.584 0.058 0.000 1.170 229 A CA 1.355 53.433 52.037 0.068 0.000 0.645 229 A CB -0.104 18.952 19.000 0.094 0.000 0.816 229 A HN 0.360 nan 8.150 nan 0.000 0.447 230 S N -1.471 114.282 115.700 0.088 0.000 1.867 230 S HA -0.140 4.330 4.470 0.000 0.000 0.250 230 S C -0.006 174.640 174.600 0.077 0.000 1.187 230 S CA 0.506 58.751 58.200 0.074 0.000 1.221 230 S CB -1.898 61.322 63.200 0.033 0.000 1.506 230 S HN 0.977 nan 8.310 nan 0.000 0.582 231 D N 2.827 123.298 120.400 0.119 0.000 2.368 231 D HA 0.280 4.920 4.640 0.000 0.000 0.240 231 D C -1.342 174.973 176.300 0.024 0.000 1.169 231 D CA -1.107 52.972 54.000 0.131 0.000 0.906 231 D CB -0.022 40.978 40.800 0.333 0.000 1.187 231 D HN 0.184 nan 8.370 nan 0.000 0.435 232 P HA -0.114 nan 4.420 nan 0.000 0.261 232 P C -0.915 176.114 177.300 -0.451 0.000 1.288 232 P CA 0.567 63.363 63.100 -0.506 0.000 0.751 232 P CB -0.537 30.607 31.700 -0.927 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 0.001 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 0.122 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 -0.408 0.000 2.558 234 S HA -0.051 4.419 4.470 0.000 0.000 0.288 234 S C 0.748 175.119 174.600 -0.383 0.000 1.318 234 S CA -0.423 57.188 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 1.496 121.720 120.400 -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 1.264 55.180 54.000 -0.140 0.000 0.846 235 D CB -0.340 40.404 40.800 -0.092 0.000 0.941 235 D HN 0.640 nan 8.370 nan 0.000 0.456 236 F N 2.020 121.777 119.950 -0.321 0.000 2.051 236 F HA -0.115 4.412 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 59.152 58.000 -0.246 0.000 1.201 236 F CB -0.713 38.147 39.000 -0.232 0.000 0.978 236 F HN -0.093 nan 8.300 nan 0.000 0.472 237 E N 0.243 120.264 120.200 -0.299 0.000 2.136 237 E HA -0.289 4.061 4.350 0.000 0.000 0.202 237 E C 2.136 178.540 176.600 -0.327 0.000 1.019 237 E CA 1.923 58.095 56.400 -0.380 0.000 0.819 237 E CB -0.122 29.454 29.700 -0.206 0.000 0.739 237 E HN 0.471 nan 8.360 nan 0.000 0.458 238 K N 0.102 120.368 120.400 -0.225 0.000 1.968 238 K HA -0.130 4.190 4.320 0.000 0.000 0.215 238 K C 2.382 178.837 176.600 -0.241 0.000 1.040 238 K CA 1.495 57.655 56.287 -0.212 0.000 0.959 238 K CB -0.605 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 3.810 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 2.600 64.666 62.300 -0.389 0.000 1.069 239 V CB -1.367 30.183 31.823 -0.455 0.000 0.659 239 V HN 0.469 nan 8.190 nan 0.000 0.455 240 T N -0.606 113.869 114.554 -0.133 0.000 2.857 240 T HA 0.239 4.590 4.350 0.000 0.000 0.266 240 T C 1.571 176.166 174.700 -0.176 0.000 1.048 240 T CA 2.412 64.436 62.100 -0.128 0.000 1.139 240 T CB -0.504 68.167 68.868 -0.328 0.000 0.874 240 T HN 1.681 nan 8.240 nan 0.000 0.455 241 G N 0.995 109.647 108.800 -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 0.301 174.991 174.900 -0.350 0.000 0.990 241 G CA -0.049 44.914 45.100 -0.229 0.000 0.646 241 G HN 0.572 nan 8.290 nan 0.000 0.517 242 R N 0.416 120.593 120.500 -0.539 0.000 3.701 242 R HA 0.675 5.015 4.340 0.000 0.000 0.210 242 R C 0.191 175.778 176.300 -1.189 0.000 1.598 242 R CA 0.204 55.697 56.100 -1.012 0.000 1.427 242 R CB 0.170 29.882 30.300 -0.979 0.000 1.339 242 R HN 0.530 nan 8.270 nan 0.000 0.720 243 I N -0.766 119.397 120.570 -0.679 0.000 3.181 243 I HA 0.170 4.340 4.170 0.000 0.000 0.311 243 I C -1.152 174.880 176.117 -0.142 0.000 1.287 243 I CA -1.094 60.002 61.300 -0.340 0.000 0.958 243 I CB 2.531 40.369 38.000 -0.271 0.000 1.294 243 I HN 0.144 nan 8.210 nan 0.000 0.467 244 D N 3.992 124.392 120.400 0.000 0.000 2.402 244 D HA -0.032 4.608 4.640 0.000 0.000 0.268 244 D C 0.862 177.160 176.300 -0.004 0.000 1.294 244 D CA 0.349 54.390 54.000 0.068 0.000 0.945 244 D CB 0.798 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 3.207 123.612 120.400 0.009 0.000 2.366 245 K HA -0.164 4.156 4.320 0.000 0.000 0.202 245 K C 1.042 177.640 176.600 -0.004 0.000 1.045 245 K CA 0.556 56.835 56.287 -0.013 0.000 0.934 245 K CB -0.060 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 0.233 175.746 175.510 0.005 0.000 1.050 246 N CA 0.136 53.208 53.050 0.036 0.000 0.906 246 N CB 0.168 38.709 38.487 0.090 0.000 0.968 246 N HN -0.082 nan 8.380 nan 0.000 0.445 247 V N 2.085 121.972 119.914 -0.045 0.000 2.673 247 V HA -0.067 4.053 4.120 0.000 0.000 0.303 247 V C 0.821 176.872 176.094 -0.073 0.000 1.046 247 V CA 0.060 62.297 62.300 -0.105 0.000 1.126 247 V CB 0.804 32.439 31.823 -0.313 0.000 0.934 247 V HN 0.155 nan 8.190 nan 0.000 0.487 248 S N 6.856 122.528 115.700 -0.048 0.000 2.559 248 S HA 0.026 4.496 4.470 0.000 0.000 0.282 248 S C -1.374 173.209 174.600 -0.029 0.000 1.336 248 S CA -0.467 57.713 58.200 -0.032 0.000 1.037 248 S CB 0.625 63.809 63.200 -0.027 0.000 0.853 248 S HN 0.684 nan 8.310 nan 0.000 0.523 249 P HA -0.145 nan 4.420 nan 0.000 0.212 249 P C 1.699 179.011 177.300 0.020 0.000 1.180 249 P CA 0.867 63.970 63.100 0.005 0.000 0.906 249 P CB -0.046 31.666 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 1.784 58.192 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 0.170 nan 8.360 nan 0.000 0.491 251 A N 0.919 123.743 122.820 0.007 0.000 2.238 251 A HA 0.111 4.431 4.320 0.000 0.000 0.208 251 A C 2.019 179.613 177.584 0.016 0.000 1.177 251 A CA 0.338 52.388 52.037 0.022 0.000 0.804 251 A CB -0.271 18.744 19.000 0.025 0.000 0.823 251 A HN 0.017 nan 8.150 nan 0.000 0.482 252 R N -0.022 120.483 120.500 0.008 0.000 2.280 252 R HA -0.013 4.327 4.340 0.000 0.000 0.207 252 R C 0.551 176.842 176.300 -0.015 0.000 1.043 252 R CA 0.394 56.473 56.100 -0.035 0.000 1.006 252 R CB -0.535 29.747 30.300 -0.029 0.000 0.885 252 R HN 0.625 nan 8.270 nan 0.000 0.467 253 H N -0.018 119.034 119.070 -0.030 0.000 2.562 253 H HA 0.165 4.721 4.556 0.000 0.000 0.314 253 H C -1.933 173.377 175.328 -0.029 0.000 1.079 253 H CA -2.577 53.470 56.048 -0.001 0.000 1.349 253 H CB 1.712 31.547 29.762 0.122 0.000 1.432 253 H HN -0.148 nan 8.280 nan 0.000 0.479 254 P HA -0.198 nan 4.420 nan 0.000 0.219 254 P C 0.959 178.398 177.300 0.231 0.000 1.151 254 P CA 1.491 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 0.151 4.491 4.340 0.000 0.000 0.237 255 L C 0.067 176.955 176.870 0.030 0.000 1.178 255 L CA -0.178 54.781 54.840 0.198 0.000 0.973 255 L CB 0.331 42.497 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 -0.864 61.426 62.300 -0.016 0.000 0.808 256 V CB 1.293 33.077 31.823 -0.065 0.000 1.035 256 V HN 0.312 nan 8.190 nan 0.000 0.445 257 A N 4.191 127.040 122.820 0.047 0.000 2.591 257 A HA 0.410 4.730 4.320 0.000 0.000 0.244 257 A C 0.835 178.575 177.584 0.260 0.000 1.031 257 A CA 0.813 52.901 52.037 0.086 0.000 0.767 257 A CB 0.101 19.034 19.000 -0.113 0.000 0.942 257 A HN 1.468 nan 8.150 nan 0.000 0.514 258 A N 4.135 127.165 122.820 0.348 0.000 2.801 258 A HA 0.621 4.941 4.320 0.000 0.000 0.344 258 A C -0.206 177.796 177.584 0.697 0.000 1.322 258 A CA -0.524 51.766 52.037 0.423 0.000 0.913 258 A CB -0.365 18.800 19.000 0.274 0.000 1.140 258 A HN 1.248 nan 8.150 nan 0.000 0.487 259 Y N -0.103 120.344 120.300 0.245 0.000 2.665 259 Y HA 0.911 5.460 4.550 -0.000 0.000 0.336 259 Y C -3.211 172.566 175.900 -0.205 0.000 1.085 259 Y CA -3.298 54.842 58.100 0.066 0.000 1.096 259 Y CB 1.211 39.755 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 -0.530 62.256 63.100 -0.524 0.000 0.841 260 P CB 1.843 33.176 31.700 -0.613 0.000 1.122 261 I N 0.706 121.046 120.570 -0.383 0.000 2.586 261 I HA 0.254 4.425 4.170 0.000 0.000 0.281 261 I C -1.094 174.881 176.117 -0.237 0.000 1.145 261 I CA -0.708 60.459 61.300 -0.223 0.000 1.073 261 I CB 1.905 39.750 38.000 -0.259 0.000 1.238 261 I HN 0.020 nan 8.210 nan 0.000 0.461 262 V N 7.208 126.970 119.914 -0.253 0.000 2.487 262 V HA 0.621 4.741 4.120 0.000 0.000 0.298 262 V C -0.882 175.185 176.094 -0.045 0.000 1.028 262 V CA 0.011 62.151 62.300 -0.266 0.000 0.860 262 V CB 1.666 33.205 31.823 -0.473 0.000 0.991 262 V HN 0.842 nan 8.190 nan 0.000 0.427 263 H N 4.327 123.367 119.070 -0.051 0.000 2.824 263 H HA 0.863 5.419 4.556 0.000 0.000 0.345 263 H C -1.351 173.977 175.328 -0.000 0.000 1.252 263 H CA -1.134 54.913 56.048 -0.003 0.000 1.246 263 H CB 1.912 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 -0.156 0.000 0.988 264 V HN 0.876 nan 8.190 nan 0.000 0.432 265 D N 4.216 124.639 120.400 0.037 0.000 2.256 265 D HA 0.399 5.040 4.640 0.000 0.000 0.240 265 D C -0.487 175.830 176.300 0.029 0.000 1.062 265 D CA -0.416 53.647 54.000 0.104 0.000 0.832 265 D CB 1.720 42.636 40.800 0.193 0.000 1.135 265 D HN 0.553 nan 8.370 nan 0.000 0.484 266 M N 4.338 123.955 119.600 0.028 0.000 2.047 266 M HA 0.221 4.702 4.480 0.000 0.000 0.342 266 M C 0.631 176.940 176.300 0.015 0.000 1.058 266 M CA -0.303 54.999 55.300 0.003 0.000 0.991 266 M CB 0.766 33.365 32.600 -0.002 0.000 1.474 266 M HN 0.367 nan 8.290 nan 0.000 0.419 267 E N 2.699 122.904 120.200 0.007 0.000 2.051 267 E HA -0.133 4.217 4.350 0.000 0.000 0.192 267 E C -0.305 176.300 176.600 0.007 0.000 0.991 267 E CA 1.282 57.685 56.400 0.005 0.000 0.799 267 E CB 0.118 29.813 29.700 -0.009 0.000 0.748 267 E HN 0.843 nan 8.360 nan 0.000 0.449 268 N N -0.675 118.026 118.700 0.002 0.000 2.961 268 N HA 0.350 5.090 4.740 0.000 0.000 0.245 268 N C -1.009 174.499 175.510 -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 40.297 38.000 -0.011 0.000 1.240 269 I HN 0.595 nan 8.210 nan 0.000 0.464 270 I N 2.691 123.238 120.570 -0.038 0.000 2.611 270 I HA 0.436 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 1.708 39.688 38.000 -0.034 0.000 1.257 270 I HN 0.548 nan 8.210 nan 0.000 0.435 271 L N 7.051 128.237 121.223 -0.061 0.000 2.334 271 L HA 0.716 5.056 4.340 0.000 0.000 0.276 271 L C -0.071 176.815 176.870 0.027 0.000 1.014 271 L CA -0.210 54.629 54.840 -0.002 0.000 0.815 271 L CB 1.964 44.021 42.059 -0.003 0.000 1.268 271 L HN 0.730 nan 8.230 nan 0.000 0.428 272 S N 0.864 116.609 115.700 0.075 0.000 2.843 272 S HA 0.564 5.034 4.470 0.000 0.000 0.301 272 S C -1.370 173.282 174.600 0.087 0.000 1.206 272 S CA -1.099 57.138 58.200 0.062 0.000 0.875 272 S CB 1.686 64.904 63.200 0.029 0.000 1.248 272 S HN 0.561 nan 8.310 nan 0.000 0.555 273 K N 0.805 121.238 120.400 0.055 0.000 2.235 273 K HA 0.431 4.752 4.320 0.000 0.000 0.266 273 K C -0.663 175.963 176.600 0.043 0.000 0.980 273 K CA -0.671 55.647 56.287 0.051 0.000 0.849 273 K CB 0.884 33.402 32.500 0.030 0.000 1.098 273 K HN 0.483 nan 8.250 nan 0.000 0.445 274 N N 3.055 121.785 118.700 0.050 0.000 2.412 274 N HA -0.098 4.642 4.740 0.000 0.000 0.258 274 N C -0.395 175.132 175.510 0.028 0.000 1.236 274 N CA 0.466 53.540 53.050 0.040 0.000 0.882 274 N CB 0.700 39.214 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 -0.213 57.987 58.200 -0.000 0.000 1.084 284 S CB 0.433 63.634 63.200 0.002 0.000 1.175 284 S HN 0.199 nan 8.310 nan 0.000 0.484 285 Q N 0.726 120.523 119.800 -0.004 0.000 2.245 285 Q HA 0.129 4.470 4.340 0.000 0.000 0.250 285 Q C 0.911 176.905 176.000 -0.009 0.000 0.830 285 Q CA 0.338 56.138 55.803 -0.006 0.000 0.950 285 Q CB 0.970 29.705 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 61.563 62.100 -0.011 0.000 0.936 286 T CB 0.340 69.203 68.868 -0.007 0.000 1.159 286 T HN -0.097 nan 8.240 nan 0.000 0.519 287 R N 2.762 123.256 120.500 -0.010 0.000 3.130 287 R HA 0.336 4.676 4.340 0.000 0.000 0.348 287 R C -0.117 176.174 176.300 -0.015 0.000 1.241 287 R CA -0.023 56.071 56.100 -0.009 0.000 1.141 287 R CB 0.065 30.363 30.300 -0.002 0.000 1.453 287 R HN 0.677 nan 8.270 nan 0.000 0.590 288 T N -2.305 112.231 114.554 -0.030 0.000 2.916 288 T HA 0.629 4.979 4.350 0.000 0.000 0.305 288 T C -0.021 174.626 174.700 -0.088 0.000 1.119 288 T CA -0.934 61.138 62.100 -0.046 0.000 1.008 288 T CB 1.946 70.793 68.868 -0.035 0.000 1.129 288 T HN 0.251 nan 8.240 nan 0.000 0.480 289 I N -0.235 120.251 120.570 -0.140 0.000 2.390 289 I HA 0.671 4.841 4.170 0.000 0.000 0.283 289 I C -0.227 175.767 176.117 -0.205 0.000 1.016 289 I CA -0.725 60.438 61.300 -0.230 0.000 1.151 289 I CB 1.699 39.419 38.000 -0.466 0.000 1.293 289 I HN 0.599 nan 8.210 nan 0.000 0.458 290 S N 6.479 122.098 115.700 -0.136 0.000 2.488 290 S HA 0.429 4.900 4.470 0.000 0.000 0.310 290 S C -0.338 174.215 174.600 -0.078 0.000 1.093 290 S CA -0.599 57.544 58.200 -0.095 0.000 1.129 290 S CB 0.052 63.217 63.200 -0.058 0.000 0.989 290 S HN 0.507 nan 8.310 nan 0.000 0.479 291 K N 3.368 123.721 120.400 -0.079 0.000 2.203 291 K HA 0.442 4.762 4.320 0.000 0.000 0.251 291 K C -0.222 176.386 176.600 0.014 0.000 0.944 291 K CA -0.796 55.480 56.287 -0.018 0.000 0.829 291 K CB 1.093 33.601 32.500 0.013 0.000 1.125 291 K HN 0.526 nan 8.250 nan 0.000 0.430 292 N N 0.240 118.961 118.700 0.035 0.000 2.317 292 N HA 0.270 5.010 4.740 0.000 0.000 0.245 292 N C -0.285 175.259 175.510 0.056 0.000 1.294 292 N CA 0.075 53.146 53.050 0.036 0.000 0.924 292 N CB 0.535 39.043 38.487 0.034 0.000 1.186 292 N HN 0.605 nan 8.380 nan 0.000 0.495 293 T N -3.892 110.689 114.554 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 0.169 nan 8.240 nan 0.000 0.499 294 S N 1.530 117.253 115.700 0.039 0.000 2.640 294 S HA 0.642 5.112 4.470 0.000 0.000 0.320 294 S C -0.344 174.273 174.600 0.028 0.000 1.097 294 S CA -0.710 57.511 58.200 0.034 0.000 1.092 294 S CB 1.195 64.414 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 -0.229 174.485 174.700 0.024 0.000 1.014 295 T CA -0.815 61.305 62.100 0.032 0.000 1.037 295 T CB 1.388 70.291 68.868 0.059 0.000 1.006 295 T HN 0.613 nan 8.240 nan 0.000 0.468 296 S N 1.187 116.865 115.700 -0.037 0.000 2.537 296 S HA 0.535 5.005 4.470 0.000 0.000 0.270 296 S C -0.897 173.567 174.600 -0.227 0.000 1.142 296 S CA -1.193 56.950 58.200 -0.095 0.000 0.870 296 S CB 1.454 64.620 63.200 -0.056 0.000 1.112 296 S HN 0.672 nan 8.310 nan 0.000 0.466 297 R N 1.701 121.978 120.500 -0.372 0.000 2.458 297 R HA 0.303 4.643 4.340 0.000 0.000 0.303 297 R C 0.447 176.638 176.300 -0.182 0.000 1.013 297 R CA 0.462 56.309 56.100 -0.422 0.000 1.026 297 R CB 0.188 30.244 30.300 -0.405 0.000 0.948 297 R HN 0.866 nan 8.270 nan 0.000 0.417 298 T N 0.379 114.865 114.554 -0.115 0.000 2.934 298 T HA 0.172 4.523 4.350 0.000 0.000 0.283 298 T C -0.116 174.620 174.700 0.061 0.000 1.005 298 T CA -0.621 61.461 62.100 -0.030 0.000 1.041 298 T CB 1.536 70.389 68.868 -0.024 0.000 1.042 298 T HN 0.733 nan 8.240 nan 0.000 0.505 299 H N 1.068 120.101 119.070 -0.061 0.000 2.716 299 H HA 0.306 4.862 4.556 0.000 0.000 0.230 299 H C 0.279 175.626 175.328 0.031 0.000 1.401 299 H CA -0.078 55.949 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 4.264 4.350 0.000 0.000 0.224 300 T C 0.641 175.332 174.700 -0.015 0.000 1.058 300 T CA 0.569 62.658 62.100 -0.019 0.000 1.224 300 T CB 0.229 69.085 68.868 -0.021 0.000 1.029 300 T HN 0.369 nan 8.240 nan 0.000 0.475 301 S N 2.377 118.104 115.700 0.045 0.000 2.690 301 S HA 0.333 4.803 4.470 0.000 0.000 0.291 301 S C 0.349 174.975 174.600 0.043 0.000 1.138 301 S CA -0.957 57.292 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 0.554 120.771 120.200 0.028 0.000 2.468 302 E HA 0.057 4.407 4.350 0.000 0.000 0.263 302 E C 0.664 177.283 176.600 0.031 0.000 1.192 302 E CA 0.009 56.420 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 -0.908 119.001 119.914 -0.009 0.000 3.815 303 V HA 0.012 4.132 4.120 0.000 0.000 0.269 303 V C 1.047 177.215 176.094 0.123 0.000 0.928 303 V CA 0.122 62.411 62.300 -0.018 0.000 0.912 303 V CB -0.031 31.714 31.823 -0.129 0.000 1.227 303 V HN 0.720 nan 8.190 nan 0.000 0.404 304 H N 0.304 119.358 119.070 -0.027 0.000 2.716 304 H HA 0.467 5.023 4.556 0.000 0.000 0.327 304 H C 1.314 176.633 175.328 -0.015 0.000 1.135 304 H CA 0.342 56.381 56.048 -0.015 0.000 1.611 304 H CB -0.063 29.691 29.762 -0.014 0.000 1.596 304 H HN 0.805 nan 8.280 nan 0.000 0.725 305 G N -0.098 108.793 108.800 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 -0.506 174.418 174.900 0.041 0.000 0.809 305 G CA -0.265 44.877 45.100 0.070 0.000 0.700 305 G HN 0.621 nan 8.290 nan 0.000 0.367 306 N N -0.595 118.113 118.700 0.013 0.000 2.393 306 N HA 0.241 4.981 4.740 0.000 0.000 0.256 306 N C 0.018 175.503 175.510 -0.042 0.000 1.449 306 N CA 0.030 53.076 53.050 -0.005 0.000 0.887 306 N CB 0.323 38.818 38.487 0.013 0.000 1.374 306 N HN 0.274 nan 8.380 nan 0.000 0.503 307 A N 0.823 123.595 122.820 -0.080 0.000 2.331 307 A HA 0.376 4.696 4.320 0.000 0.000 0.283 307 A C 0.279 177.807 177.584 -0.092 0.000 1.142 307 A CA -0.346 51.627 52.037 -0.106 0.000 0.812 307 A CB 0.360 19.265 19.000 -0.157 0.000 1.074 307 A HN 0.296 nan 8.150 nan 0.000 0.497 308 E N 1.721 121.886 120.200 -0.060 0.000 1.774 308 E HA 0.233 4.584 4.350 0.000 0.000 0.265 308 E C -0.070 176.522 176.600 -0.013 0.000 1.207 308 E CA -0.251 56.133 56.400 -0.027 0.000 1.054 308 E CB -0.239 29.453 29.700 -0.012 0.000 1.074 308 E HN 0.516 nan 8.360 nan 0.000 0.433 309 V N 0.355 120.242 119.914 -0.045 0.000 2.539 309 V HA 0.208 4.329 4.120 0.000 0.000 0.292 309 V C 0.562 176.705 176.094 0.082 0.000 1.045 309 V CA -1.170 61.120 62.300 -0.018 0.000 0.945 309 V CB 0.966 32.603 31.823 -0.311 0.000 0.993 309 V HN 0.516 nan 8.190 nan 0.000 0.464 310 H N 3.475 122.568 119.070 0.037 0.000 2.948 310 H HA 0.255 4.811 4.556 0.000 0.000 0.351 310 H C 1.160 176.566 175.328 0.130 0.000 1.079 310 H CA -0.036 56.054 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 0.955 nan 8.280 nan 0.000 0.605 311 A N 2.853 125.758 122.820 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 -1.784 113.914 115.700 -0.003 0.000 2.575 312 S HA 0.107 4.577 4.470 0.000 0.000 0.215 312 S C 1.121 175.647 174.600 -0.123 0.000 0.966 312 S CA -0.172 58.017 58.200 -0.018 0.000 0.911 312 S CB -0.364 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 0.917 58.667 58.000 -0.417 0.000 1.375 313 F CB -0.071 38.650 39.000 -0.466 0.000 1.045 313 F HN 0.155 nan 8.300 nan 0.000 0.516 314 F N 0.555 120.461 119.950 -0.073 0.000 2.819 314 F HA 0.197 4.724 4.527 0.001 0.000 0.294 314 F C 0.379 176.116 175.800 -0.105 0.000 1.166 314 F CA -0.640 57.298 58.000 -0.104 0.000 1.374 314 F CB -0.528 38.476 39.000 0.006 0.000 0.956 314 F HN -0.177 nan 8.300 nan 0.000 0.509 315 D N -0.245 120.128 120.400 -0.046 0.000 2.569 315 D HA 0.411 5.052 4.640 0.000 0.000 0.266 315 D C 0.216 176.467 176.300 -0.081 0.000 1.164 315 D CA -0.413 53.570 54.000 -0.028 0.000 1.071 315 D CB 1.794 42.583 40.800 -0.018 0.000 1.183 315 D HN -0.113 nan 8.370 nan 0.000 0.613 316 I N 0.489 121.026 120.570 -0.053 0.000 2.342 316 I HA 0.212 4.382 4.170 0.000 0.000 0.291 316 I C 1.542 177.618 176.117 -0.070 0.000 1.010 316 I CA 0.040 61.302 61.300 -0.063 0.000 1.308 316 I CB 1.011 38.989 38.000 -0.036 0.000 1.400 316 I HN 0.675 nan 8.210 nan 0.000 0.488 317 G N 4.572 113.318 108.800 -0.090 0.000 2.382 317 G HA2 -0.265 3.695 3.960 0.000 0.000 0.259 317 G HA3 -0.265 3.695 3.960 0.000 0.000 0.259 317 G C 0.717 175.567 174.900 -0.083 0.000 1.009 317 G CA 0.315 45.369 45.100 -0.078 0.000 0.625 317 G HN 0.938 nan 8.290 nan 0.000 0.541 318 G N -1.356 107.392 108.800 -0.087 0.000 2.355 318 G HA2 0.574 4.534 3.960 0.000 0.000 0.276 318 G HA3 0.574 4.534 3.960 0.000 0.000 0.276 318 G C 0.984 175.806 174.900 -0.130 0.000 1.198 318 G CA 1.009 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 4.218 4.470 0.000 0.000 0.241 319 S C 1.251 175.703 174.600 -0.247 0.000 1.257 319 S CA 1.245 59.406 58.200 -0.063 0.000 1.628 319 S CB -1.156 62.006 63.200 -0.063 0.000 2.116 319 S HN 0.839 nan 8.310 nan 0.000 0.638 320 V N 3.730 123.397 119.914 -0.412 0.000 2.106 320 V HA 0.021 4.141 4.120 0.000 0.000 0.235 320 V C 1.555 177.492 176.094 -0.262 0.000 1.454 320 V CA 0.923 62.904 62.300 -0.531 0.000 1.458 320 V CB -0.491 31.063 31.823 -0.448 0.000 1.506 320 V HN 0.761 nan 8.190 nan 0.000 0.498 321 S N 2.234 117.843 115.700 -0.152 0.000 2.537 321 S HA 0.001 4.472 4.470 0.000 0.000 0.240 321 S C 1.486 176.022 174.600 -0.106 0.000 0.981 321 S CA 0.357 58.516 58.200 -0.069 0.000 0.948 321 S CB -0.424 62.778 63.200 0.004 0.000 0.759 321 S HN 1.685 nan 8.310 nan 0.000 0.531 322 A N 0.492 123.216 122.820 -0.160 0.000 2.511 322 A HA 0.086 4.406 4.320 0.000 0.000 0.297 322 A C 1.721 179.131 177.584 -0.290 0.000 1.476 322 A CA 0.958 52.878 52.037 -0.195 0.000 0.757 322 A CB -2.128 16.765 19.000 -0.180 0.000 1.072 322 A HN 2.101 nan 8.150 nan 0.000 0.413 323 G N -1.678 106.987 108.800 -0.224 0.000 5.356 323 G HA2 -0.073 3.887 3.960 0.000 0.000 0.309 323 G HA3 -0.073 3.887 3.960 0.000 0.000 0.309 323 G C 0.140 174.890 174.900 -0.251 0.000 1.451 323 G CA 0.814 45.718 45.100 -0.328 0.000 0.978 323 G HN 2.257 nan 8.290 nan 0.000 0.771 324 F N 1.228 121.140 119.950 -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 57.059 58.000 -0.170 0.000 0.911 324 F CB 1.787 40.557 39.000 -0.383 0.000 1.190 324 F HN 0.887 nan 8.300 nan 0.000 0.448 325 S N 1.144 116.941 115.700 0.162 0.000 2.697 325 S HA 0.522 4.992 4.470 0.000 0.000 0.289 325 S C -1.184 173.500 174.600 0.141 0.000 1.149 325 S CA -1.245 57.044 58.200 0.148 0.000 0.850 325 S CB 1.384 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 1.529 120.305 118.700 0.126 0.000 2.411 326 N HA 0.362 5.102 4.740 0.000 0.000 0.265 326 N C -0.343 175.224 175.510 0.096 0.000 1.266 326 N CA 0.767 53.890 53.050 0.121 0.000 0.889 326 N CB 0.810 39.356 38.487 0.100 0.000 1.069 326 N HN 0.726 nan 8.380 nan 0.000 0.476 327 S N 2.149 117.914 115.700 0.108 0.000 2.758 327 S HA 0.069 4.539 4.470 0.000 0.000 0.278 327 S C -2.088 172.574 174.600 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 1.734 120.496 118.700 0.104 0.000 2.372 328 N HA 0.615 5.355 4.740 0.000 0.000 0.291 328 N C -1.457 174.097 175.510 0.074 0.000 1.024 328 N CA -0.391 52.721 53.050 0.103 0.000 0.873 328 N CB 1.802 40.374 38.487 0.142 0.000 1.206 328 N HN 0.504 nan 8.380 nan 0.000 0.486 329 S N 0.680 116.404 115.700 0.041 0.000 2.668 329 S HA 0.479 4.950 4.470 0.000 0.000 0.277 329 S C -1.114 173.463 174.600 -0.039 0.000 1.170 329 S CA -0.670 57.538 58.200 0.014 0.000 0.994 329 S CB 0.310 63.518 63.200 0.012 0.000 1.051 329 S HN 0.487 nan 8.310 nan 0.000 0.484 330 S N 3.115 118.790 115.700 -0.041 0.000 2.482 330 S HA 0.711 5.181 4.470 0.000 0.000 0.303 330 S C -0.482 174.091 174.600 -0.044 0.000 1.091 330 S CA -0.699 57.443 58.200 -0.096 0.000 1.057 330 S CB 1.599 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 2.818 117.342 114.554 -0.050 0.000 2.771 331 T HA 0.557 4.907 4.350 0.000 0.000 0.281 331 T C 0.052 174.742 174.700 -0.017 0.000 0.982 331 T CA -0.576 61.508 62.100 -0.027 0.000 0.978 331 T CB 0.880 69.733 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 0.971 5.091 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 1.060 32.888 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 -0.448 177.160 177.584 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 1.646 122.253 120.570 0.063 0.000 2.396 334 I HA 0.171 4.341 4.170 0.000 0.000 0.292 334 I C 0.060 176.292 176.117 0.191 0.000 0.999 334 I CA -0.747 60.631 61.300 0.131 0.000 1.310 334 I CB 1.203 39.321 38.000 0.197 0.000 1.404 334 I HN 0.598 nan 8.210 nan 0.000 0.496 335 D N 5.844 126.372 120.400 0.212 0.000 2.472 335 D HA -0.099 4.541 4.640 0.000 0.000 0.248 335 D C 1.181 177.725 176.300 0.407 0.000 1.174 335 D CA 0.266 54.436 54.000 0.284 0.000 0.883 335 D CB 0.672 41.584 40.800 0.187 0.000 1.149 335 D HN 0.588 nan 8.370 nan 0.000 0.488 336 H N 1.532 120.727 119.070 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 -0.332 55.883 56.048 0.277 0.000 1.219 336 H CB -0.320 29.564 29.762 0.202 0.000 1.421 336 H HN 0.055 nan 8.280 nan 0.000 0.555 337 S N 0.630 116.238 115.700 -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 -0.199 57.914 58.200 -0.145 0.000 0.970 337 S CB 0.272 63.434 63.200 -0.062 0.000 0.975 337 S HN 0.270 nan 8.310 nan 0.000 0.563 338 L N 0.211 121.481 121.223 0.078 0.000 2.346 338 L HA 0.511 4.852 4.340 0.000 0.000 0.274 338 L C 0.849 177.770 176.870 0.084 0.000 1.007 338 L CA -0.345 54.552 54.840 0.095 0.000 0.818 338 L CB 1.828 43.950 42.059 0.105 0.000 1.284 338 L HN 0.614 nan 8.230 nan 0.000 0.424 339 S N 1.367 117.092 115.700 0.041 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 0.698 121.923 121.223 0.004 0.000 2.928 340 L HA 0.562 4.902 4.340 0.000 0.000 0.162 340 L C 1.959 178.838 176.870 0.015 0.000 1.540 340 L CA -0.109 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 -0.017 122.811 122.820 0.014 0.000 2.961 341 A HA 0.120 4.440 4.320 0.000 0.000 0.170 341 A C 1.282 178.888 177.584 0.036 0.000 1.374 341 A CA 0.875 52.925 52.037 0.022 0.000 0.794 341 A CB -1.388 17.621 19.000 0.015 0.000 1.008 341 A HN 0.751 nan 8.150 nan 0.000 0.519 342 G N 0.269 109.087 108.800 0.030 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 0.381 120.603 120.200 0.038 0.000 2.641 343 E HA 0.128 4.479 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 0.580 30.306 29.700 0.043 0.000 0.967 343 E HN 0.219 nan 8.360 nan 0.000 0.464 344 R N 0.944 121.503 120.500 0.098 0.000 2.629 344 R HA 0.262 4.602 4.340 0.000 0.000 0.266 344 R C -1.328 175.073 176.300 0.168 0.000 1.051 344 R CA -0.734 55.445 56.100 0.131 0.000 0.895 344 R CB 2.289 32.642 30.300 0.089 0.000 1.246 344 R HN 0.736 nan 8.270 nan 0.000 0.459 345 T N 1.622 116.310 114.554 0.222 0.000 1.803 345 T HA -0.118 4.232 4.350 0.000 0.000 0.613 345 T C 0.653 175.548 174.700 0.325 0.000 0.923 345 T CA 0.531 62.769 62.100 0.230 0.000 3.257 345 T CB -0.538 68.416 68.868 0.143 0.000 1.901 345 T HN 0.649 nan 8.240 nan 0.000 0.423 346 W N 2.235 123.606 121.300 0.118 0.000 2.304 346 W HA -0.117 4.543 4.660 0.000 0.000 0.315 346 W C 2.455 179.026 176.519 0.088 0.000 1.233 346 W CA 1.625 59.067 57.345 0.161 0.000 1.261 346 W CB -1.226 28.405 29.460 0.285 0.000 1.150 346 W HN 0.948 nan 8.180 nan 0.000 0.494 347 A N 0.243 123.205 122.820 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 2.277 54.305 52.037 -0.016 0.000 0.645 347 A CB -1.057 17.942 19.000 -0.001 0.000 0.842 347 A HN 0.257 nan 8.150 nan 0.000 0.451 348 E N -0.539 119.700 120.200 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 1.613 58.043 56.400 0.051 0.000 0.810 348 E CB -0.848 28.886 29.700 0.057 0.000 0.742 348 E HN 0.680 nan 8.360 nan 0.000 0.466 349 T N 0.860 115.453 114.554 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 1.276 63.400 62.100 0.040 0.000 1.130 349 T CB -0.072 68.819 68.868 0.038 0.000 0.864 349 T HN 0.158 nan 8.240 nan 0.000 0.481 350 M N -0.389 119.222 119.600 0.019 0.000 2.615 350 M HA 0.315 4.795 4.480 0.000 0.000 0.262 350 M C 1.318 177.620 176.300 0.003 0.000 1.198 350 M CA 0.435 55.741 55.300 0.010 0.000 1.165 350 M CB 0.762 33.375 32.600 0.022 0.000 1.310 350 M HN 0.322 nan 8.290 nan 0.000 0.494 351 G N 2.343 111.142 108.800 -0.000 0.000 2.683 351 G HA2 -0.130 3.830 3.960 0.000 0.000 0.234 351 G HA3 -0.130 3.830 3.960 0.000 0.000 0.234 351 G C -0.717 174.178 174.900 -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 0.691 121.907 121.223 -0.011 0.000 2.322 352 L HA 0.653 4.993 4.340 0.000 0.000 0.281 352 L C -0.118 176.775 176.870 0.039 0.000 1.014 352 L CA -1.120 53.726 54.840 0.009 0.000 0.815 352 L CB 1.660 43.680 42.059 -0.065 0.000 1.247 352 L HN 0.232 nan 8.230 nan 0.000 0.421 353 N N 0.194 118.829 118.700 -0.108 0.000 2.357 353 N HA 0.242 4.982 4.740 0.000 0.000 0.284 353 N C 0.485 175.654 175.510 -0.569 0.000 1.236 353 N CA -0.594 52.239 53.050 -0.362 0.000 0.774 353 N CB 1.948 40.316 38.487 -0.198 0.000 1.534 353 N HN 0.415 nan 8.380 nan 0.000 0.478 354 T N 0.637 114.699 114.554 -0.821 0.000 2.837 354 T HA -0.207 4.143 4.350 0.000 0.000 0.266 354 T C 1.290 175.852 174.700 -0.230 0.000 1.077 354 T CA 1.962 63.721 62.100 -0.569 0.000 1.133 354 T CB -0.095 68.556 68.868 -0.362 0.000 0.830 354 T HN 0.677 nan 8.240 nan 0.000 0.512 355 A N 0.384 123.098 122.820 -0.176 0.000 2.423 355 A HA 0.247 4.567 4.320 0.000 0.000 0.246 355 A C 0.421 177.976 177.584 -0.048 0.000 1.278 355 A CA -0.277 51.709 52.037 -0.085 0.000 0.903 355 A CB 0.343 19.301 19.000 -0.071 0.000 0.997 355 A HN 0.286 nan 8.150 nan 0.000 0.510 356 D N -0.095 120.278 120.400 -0.045 0.000 2.449 356 D HA 0.532 5.172 4.640 0.000 0.000 0.250 356 D C -0.397 175.934 176.300 0.051 0.000 1.050 356 D CA 0.243 54.244 54.000 0.001 0.000 1.024 356 D CB 1.807 42.605 40.800 -0.004 0.000 1.218 356 D HN 0.200 nan 8.370 nan 0.000 0.566 357 T N -2.525 112.066 114.554 0.063 0.000 2.928 357 T HA 0.695 5.045 4.350 0.000 0.000 0.296 357 T C -0.704 174.060 174.700 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 0.367 nan 8.240 nan 0.000 0.442 358 A N 3.879 126.799 122.820 0.167 0.000 2.301 358 A HA 0.783 5.103 4.320 0.000 0.000 0.312 358 A C 0.509 178.192 177.584 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 19.819 19.000 0.402 0.000 1.134 358 A HN 1.072 nan 8.150 nan 0.000 0.501 359 R N 1.716 122.288 120.500 0.120 0.000 2.540 359 R HA 0.759 5.099 4.340 0.000 0.000 0.287 359 R C -1.214 175.127 176.300 0.068 0.000 0.980 359 R CA -0.661 55.487 56.100 0.081 0.000 0.966 359 R CB 1.010 31.344 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 -0.532 54.322 54.840 0.023 0.000 0.816 360 L CB 1.933 43.999 42.059 0.012 0.000 1.287 360 L HN 0.920 nan 8.230 nan 0.000 0.435 361 N N 2.260 120.962 118.700 0.003 0.000 2.504 361 N HA 0.815 5.556 4.740 0.000 0.000 0.268 361 N C -2.087 173.418 175.510 -0.008 0.000 1.184 361 N CA 0.148 53.198 53.050 -0.000 0.000 0.875 361 N CB 2.381 40.868 38.487 0.001 0.000 1.630 361 N HN 1.004 nan 8.380 nan 0.000 0.486 362 A N 1.643 124.457 122.820 -0.009 0.000 2.586 362 A HA 0.542 4.862 4.320 0.000 0.000 0.290 362 A C -1.813 175.762 177.584 -0.016 0.000 1.086 362 A CA -0.760 51.269 52.037 -0.013 0.000 0.665 362 A CB 1.087 20.078 19.000 -0.015 0.000 1.279 362 A HN 0.596 nan 8.150 nan 0.000 0.423 363 N N 0.310 119.001 118.700 -0.016 0.000 2.392 363 N HA 0.677 5.418 4.740 0.000 0.000 0.283 363 N C -0.962 174.533 175.510 -0.026 0.000 1.003 363 N CA -0.087 52.953 53.050 -0.016 0.000 0.892 363 N CB 1.610 40.091 38.487 -0.010 0.000 1.193 363 N HN 0.732 nan 8.380 nan 0.000 0.487 364 I N -1.360 119.184 120.570 -0.044 0.000 3.174 364 I HA 0.693 4.863 4.170 0.000 0.000 0.313 364 I C -0.708 175.363 176.117 -0.076 0.000 1.155 364 I CA -1.198 60.056 61.300 -0.077 0.000 0.977 364 I CB 1.708 39.617 38.000 -0.152 0.000 1.248 364 I HN 0.412 nan 8.210 nan 0.000 0.453 365 R N 1.169 121.615 120.500 -0.091 0.000 2.535 365 R HA 0.511 4.851 4.340 0.000 0.000 0.274 365 R C -1.950 174.309 176.300 -0.069 0.000 1.090 365 R CA -0.786 55.317 56.100 0.005 0.000 0.930 365 R CB 0.631 31.022 30.300 0.151 0.000 1.223 365 R HN 0.574 nan 8.270 nan 0.000 0.441 366 Y N 1.014 121.356 120.300 0.070 0.000 2.397 366 Y HA 0.315 4.865 4.550 0.001 0.000 0.335 366 Y C 0.570 176.405 175.900 -0.110 0.000 1.213 366 Y CA 0.017 58.086 58.100 -0.050 0.000 1.391 366 Y CB 1.309 39.716 38.460 -0.088 0.000 1.293 366 Y HN 0.387 nan 8.280 nan 0.000 0.557 367 V N 3.827 123.622 119.914 -0.199 0.000 2.668 367 V HA 0.376 4.496 4.120 0.000 0.000 0.304 367 V C -1.363 174.439 176.094 -0.486 0.000 1.071 367 V CA -0.835 61.176 62.300 -0.482 0.000 0.894 367 V CB 1.713 33.015 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 1.760 40.080 38.487 -0.279 0.000 1.127 368 N HN 0.802 nan 8.380 nan 0.000 0.509 369 T N 0.832 115.240 114.554 -0.243 0.000 3.067 369 T HA 0.187 4.537 4.350 0.000 0.000 0.257 369 T C 1.152 175.747 174.700 -0.175 0.000 1.105 369 T CA 0.516 62.518 62.100 -0.162 0.000 1.104 369 T CB -0.448 68.384 68.868 -0.060 0.000 0.925 369 T HN 0.416 nan 8.240 nan 0.000 0.498 370 G N 1.053 109.700 108.800 -0.255 0.000 2.268 370 G HA2 0.212 4.172 3.960 0.000 0.000 0.330 370 G HA3 0.212 4.172 3.960 0.000 0.000 0.330 370 G C 0.994 175.754 174.900 -0.233 0.000 1.413 370 G CA 1.186 46.080 45.100 -0.345 0.000 1.094 370 G HN 0.583 nan 8.290 nan 0.000 0.581 371 T N -4.127 110.296 114.554 -0.219 0.000 3.087 371 T HA 0.625 4.975 4.350 0.000 0.000 0.283 371 T C 0.232 174.927 174.700 -0.009 0.000 0.956 371 T CA 0.844 62.898 62.100 -0.076 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 2.546 125.351 122.820 -0.024 0.000 2.449 372 A HA 0.857 5.177 4.320 0.000 0.000 0.302 372 A C -3.137 174.467 177.584 0.033 0.000 1.048 372 A CA -2.041 50.071 52.037 0.125 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 2.582 123.180 120.570 0.046 0.000 2.392 374 I HA 0.190 4.360 4.170 0.000 0.000 0.295 374 I C 0.806 177.022 176.117 0.164 0.000 0.985 374 I CA -0.591 60.784 61.300 0.126 0.000 1.221 374 I CB 1.194 39.125 38.000 -0.116 0.000 1.366 374 I HN 0.346 nan 8.210 nan 0.000 0.467 375 Y N 4.035 124.421 120.300 0.144 0.000 2.458 375 Y HA 0.035 4.584 4.550 -0.001 0.000 0.254 375 Y C 1.291 177.238 175.900 0.079 0.000 1.120 375 Y CA -0.009 58.156 58.100 0.108 0.000 1.282 375 Y CB 0.200 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 -2.421 116.391 118.700 0.187 0.000 2.842 376 N HA -0.007 4.734 4.740 0.000 0.000 0.345 376 N C -0.287 175.251 175.510 0.046 0.000 0.919 376 N CA -0.022 53.094 53.050 0.110 0.000 1.631 376 N CB 0.320 38.881 38.487 0.122 0.000 0.873 376 N HN -0.210 nan 8.380 nan 0.000 1.548 377 V N 2.192 122.143 119.914 0.061 0.000 2.790 377 V HA 0.018 4.138 4.120 0.000 0.000 0.304 377 V C 0.127 176.196 176.094 -0.043 0.000 1.142 377 V CA 0.303 62.617 62.300 0.023 0.000 1.282 377 V CB -0.338 31.526 31.823 0.068 0.000 0.877 377 V HN 0.300 nan 8.190 nan 0.000 0.504 378 L N 6.992 128.137 121.223 -0.130 0.000 2.333 378 L HA 0.618 4.958 4.340 0.000 0.000 0.269 378 L C -2.323 174.431 176.870 -0.193 0.000 1.010 378 L CA -1.945 52.719 54.840 -0.294 0.000 0.818 378 L CB 1.893 43.594 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 1.752 116.347 114.554 0.069 0.000 4.098 380 T HA 0.104 4.454 4.350 0.000 0.000 0.291 380 T C 0.543 175.298 174.700 0.092 0.000 1.440 380 T CA -0.066 62.077 62.100 0.071 0.000 1.164 380 T CB -0.933 67.966 68.868 0.052 0.000 1.313 380 T HN 0.331 nan 8.240 nan 0.000 0.951 381 T N 2.635 117.269 114.554 0.134 0.000 2.870 381 T HA 0.314 4.664 4.350 0.000 0.000 0.300 381 T C 0.434 175.179 174.700 0.074 0.000 0.989 381 T CA -0.640 61.530 62.100 0.117 0.000 1.139 381 T CB 0.188 69.145 68.868 0.150 0.000 0.920 381 T HN 0.491 nan 8.240 nan 0.000 0.537 382 S N 5.289 121.022 115.700 0.055 0.000 2.501 382 S HA 0.556 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 1.248 64.468 63.200 0.033 0.000 1.042 382 S HN 0.802 nan 8.310 nan 0.000 0.494 383 L N 3.895 125.128 121.223 0.017 0.000 2.255 383 L HA 0.541 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 0.659 42.719 42.059 0.002 0.000 1.197 383 L HN 0.634 nan 8.230 nan 0.000 0.427 384 V N 5.199 125.116 119.914 0.005 0.000 2.834 384 V HA 0.459 4.579 4.120 0.000 0.000 0.313 384 V C -0.397 175.694 176.094 -0.006 0.000 1.060 384 V CA -0.779 61.522 62.300 0.001 0.000 0.989 384 V CB 2.039 33.863 31.823 0.002 0.000 1.041 384 V HN 0.579 nan 8.190 nan 0.000 0.459 385 L N 2.888 124.106 121.223 -0.009 0.000 2.406 385 L HA 0.877 5.217 4.340 0.000 0.000 0.272 385 L C 0.320 177.179 176.870 -0.019 0.000 0.980 385 L CA 1.247 56.077 54.840 -0.017 0.000 0.831 385 L CB 0.769 42.817 42.059 -0.019 0.000 1.253 385 L HN 1.000 nan 8.230 nan 0.000 0.406 386 G N 4.699 113.484 108.800 -0.026 0.000 2.779 386 G HA2 -0.308 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 0.680 175.566 174.900 -0.023 0.000 1.326 386 G CA 0.453 45.537 45.100 -0.028 0.000 0.983 386 G HN 0.652 nan 8.290 nan 0.000 0.555 387 K N 0.871 121.260 120.400 -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 -1.059 117.636 118.700 -0.009 0.000 1.899 388 N HA -0.049 4.691 4.740 0.000 0.000 0.223 388 N C -0.638 174.871 175.510 -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 38.583 38.487 -0.008 0.000 1.100 388 N HN -0.151 nan 8.380 nan 0.000 0.527 389 Q N 1.934 121.733 119.800 -0.002 0.000 2.489 389 Q HA 0.101 4.441 4.340 0.000 0.000 0.231 389 Q C -0.350 175.653 176.000 0.005 0.000 1.273 389 Q CA 0.155 55.960 55.803 0.003 0.000 0.898 389 Q CB -0.118 28.622 28.738 0.003 0.000 1.545 389 Q HN 0.393 nan 8.270 nan 0.000 0.538 390 T N -0.255 114.303 114.554 0.008 0.000 2.771 390 T HA 0.122 4.473 4.350 0.000 0.000 0.277 390 T C 1.159 175.867 174.700 0.013 0.000 0.919 390 T CA -0.247 61.859 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 0.318 4.658 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 0.760 55.608 54.840 0.013 0.000 0.770 391 L CB -0.543 41.521 42.059 0.008 0.000 0.914 391 L HN 0.957 nan 8.230 nan 0.000 0.439 392 A N -0.777 122.051 122.820 0.015 0.000 2.571 392 A HA 0.473 4.793 4.320 0.000 0.000 0.296 392 A C -0.584 177.011 177.584 0.018 0.000 1.005 392 A CA -0.380 51.667 52.037 0.017 0.000 0.682 392 A CB 0.551 19.560 19.000 0.016 0.000 1.292 392 A HN 0.017 nan 8.150 nan 0.000 0.420 393 T N 0.239 114.806 114.554 0.022 0.000 2.809 393 T HA 0.647 4.997 4.350 0.000 0.000 0.296 393 T C -0.224 174.495 174.700 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 2.096 122.689 120.570 0.040 0.000 2.337 394 I HA 0.428 4.598 4.170 0.000 0.000 0.291 394 I C 0.597 176.759 176.117 0.075 0.000 1.046 394 I CA -0.598 60.732 61.300 0.050 0.000 1.324 394 I CB 0.841 38.867 38.000 0.042 0.000 1.409 394 I HN 0.622 nan 8.210 nan 0.000 0.494 395 K N 5.551 125.984 120.400 0.056 0.000 3.202 395 K HA 0.440 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 55.781 56.287 0.044 0.000 0.979 395 K CB 0.632 33.151 32.500 0.031 0.000 0.863 395 K HN 0.855 nan 8.250 nan 0.000 0.479 396 A N 2.671 125.514 122.820 0.038 0.000 2.589 396 A HA -0.133 4.187 4.320 0.000 0.000 0.259 396 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 18.709 19.000 0.009 0.000 0.885 396 A HN 0.580 nan 8.150 nan 0.000 0.508 397 K N 1.816 122.210 120.400 -0.011 0.000 2.620 397 K HA -0.074 4.247 4.320 0.000 0.000 0.278 397 K C 0.267 176.853 176.600 -0.022 0.000 0.967 397 K CA 0.787 57.068 56.287 -0.010 0.000 1.017 397 K CB 0.201 32.702 32.500 0.002 0.000 0.853 397 K HN 0.785 nan 8.250 nan 0.000 0.504 398 E N 1.448 121.642 120.200 -0.010 0.000 2.349 398 E HA 0.095 4.445 4.350 0.000 0.000 0.262 398 E C 0.341 176.946 176.600 0.008 0.000 1.088 398 E CA -0.151 56.246 56.400 -0.005 0.000 0.899 398 E CB 0.503 30.207 29.700 0.007 0.000 1.044 398 E HN 0.534 nan 8.360 nan 0.000 0.420 399 N N 0.780 119.491 118.700 0.017 0.000 2.889 399 N HA -0.353 4.387 4.740 0.000 0.000 0.234 399 N C 1.223 176.752 175.510 0.032 0.000 0.915 399 N CA 1.717 54.786 53.050 0.031 0.000 1.025 399 N CB -0.767 37.738 38.487 0.030 0.000 1.073 399 N HN 0.728 nan 8.380 nan 0.000 0.613 400 Q N 0.396 120.210 119.800 0.023 0.000 2.234 400 Q HA -0.097 4.243 4.340 0.000 0.000 0.206 400 Q C 0.957 176.987 176.000 0.050 0.000 0.980 400 Q CA 1.267 57.088 55.803 0.030 0.000 0.869 400 Q CB -0.206 28.544 28.738 0.021 0.000 0.912 400 Q HN 0.606 nan 8.270 nan 0.000 0.436 401 L N -2.320 118.937 121.223 0.057 0.000 2.322 401 L HA 0.589 4.930 4.340 0.000 0.000 0.279 401 L C 0.078 176.999 176.870 0.086 0.000 1.036 401 L CA -0.301 54.603 54.840 0.106 0.000 0.807 401 L CB 2.399 44.560 42.059 0.170 0.000 1.226 401 L HN -0.073 nan 8.230 nan 0.000 0.433 402 S N -0.232 115.514 115.700 0.076 0.000 2.687 402 S HA 0.226 4.697 4.470 0.000 0.000 0.247 402 S C 0.239 174.849 174.600 0.016 0.000 1.050 402 S CA -0.212 58.022 58.200 0.056 0.000 1.063 402 S CB 0.116 63.346 63.200 0.050 0.000 1.039 402 S HN 0.805 nan 8.310 nan 0.000 0.580 403 Q N 1.187 120.991 119.800 0.007 0.000 2.392 403 Q HA 0.395 4.735 4.340 0.000 0.000 0.262 403 Q C -0.609 175.323 176.000 -0.112 0.000 1.003 403 Q CA 0.321 56.075 55.803 -0.081 0.000 0.888 403 Q CB 0.319 28.957 28.738 -0.166 0.000 1.260 403 Q HN 0.196 nan 8.270 nan 0.000 0.435 404 I N 1.633 122.080 120.570 -0.206 0.000 2.440 404 I HA 0.121 4.291 4.170 0.000 0.000 0.294 404 I C -0.480 175.514 176.117 -0.206 0.000 0.995 404 I CA -0.512 60.609 61.300 -0.299 0.000 1.306 404 I CB 0.941 38.650 38.000 -0.484 0.000 1.407 404 I HN 0.454 nan 8.210 nan 0.000 0.501 405 L N 6.952 128.076 121.223 -0.165 0.000 2.475 405 L HA 0.627 4.967 4.340 0.000 0.000 0.253 405 L C 0.402 177.184 176.870 -0.146 0.000 1.137 405 L CA -0.321 54.448 54.840 -0.118 0.000 1.058 405 L CB -0.744 41.267 42.059 -0.081 0.000 1.382 405 L HN 0.700 nan 8.230 nan 0.000 0.416 406 A N 4.892 127.630 122.820 -0.137 0.000 2.386 406 A HA 0.553 4.873 4.320 0.000 0.000 0.246 406 A C -2.298 175.219 177.584 -0.111 0.000 1.089 406 A CA -0.969 51.005 52.037 -0.106 0.000 0.790 406 A CB -0.538 18.411 19.000 -0.085 0.000 1.042 406 A HN 0.579 nan 8.150 nan 0.000 0.497 407 P HA 0.017 nan 4.420 nan 0.000 0.266 407 P C -0.535 176.706 177.300 -0.098 0.000 1.195 407 P CA 0.334 63.369 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 1.296 119.922 118.700 -0.124 0.000 2.586 408 N HA -0.238 4.502 4.740 0.000 0.000 0.282 408 N C -0.568 174.894 175.510 -0.081 0.000 1.171 408 N CA 1.108 54.095 53.050 -0.104 0.000 0.733 408 N CB -1.342 37.122 38.487 -0.039 0.000 0.910 408 N HN 0.568 nan 8.380 nan 0.000 0.548 409 N N 0.399 119.010 118.700 -0.148 0.000 3.134 409 N HA 0.224 4.965 4.740 0.000 0.000 0.235 409 N C -1.630 173.806 175.510 -0.124 0.000 1.092 409 N CA -0.457 52.567 53.050 -0.044 0.000 1.038 409 N CB 0.548 39.004 38.487 -0.050 0.000 1.684 409 N HN 0.103 nan 8.380 nan 0.000 0.551 410 Y N 2.288 122.548 120.300 -0.067 0.000 2.307 410 Y HA 0.195 4.745 4.550 0.000 0.000 0.324 410 Y C 1.397 177.279 175.900 -0.030 0.000 1.238 410 Y CA -0.233 57.841 58.100 -0.043 0.000 1.280 410 Y CB 0.362 38.800 38.460 -0.036 0.000 1.248 410 Y HN 0.629 nan 8.280 nan 0.000 0.508 411 Y N 4.132 124.488 120.300 0.094 0.000 1.978 411 Y HA -0.114 4.436 4.550 -0.000 0.000 0.247 411 Y C -1.352 174.589 175.900 0.068 0.000 1.102 411 Y CA 0.798 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 0.066 nan 4.420 nan 0.000 0.277 412 P C -0.769 176.467 177.300 -0.107 0.000 1.354 412 P CA 0.226 63.184 63.100 -0.237 0.000 0.891 412 P CB 0.558 32.305 31.700 0.078 0.000 1.058 413 S N 4.413 120.019 115.700 -0.156 0.000 3.332 413 S HA -0.139 4.331 4.470 0.000 0.000 0.398 413 S C 1.643 176.207 174.600 -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 1.792 57.991 56.287 -0.147 0.000 0.932 414 K CB -0.634 31.726 32.500 -0.233 0.000 0.734 414 K HN 0.910 nan 8.250 nan 0.000 0.473 415 N N -0.023 118.633 118.700 -0.073 0.000 2.455 415 N HA 0.151 4.891 4.740 0.000 0.000 0.258 415 N C -0.111 175.369 175.510 -0.049 0.000 1.158 415 N CA -0.129 52.886 53.050 -0.058 0.000 0.893 415 N CB 0.099 38.557 38.487 -0.049 0.000 1.173 415 N HN -0.027 nan 8.380 nan 0.000 0.503 416 L N -1.562 119.632 121.223 -0.048 0.000 2.389 416 L HA 0.718 5.058 4.340 0.000 0.000 0.249 416 L C -0.629 176.230 176.870 -0.019 0.000 1.083 416 L CA -1.875 52.944 54.840 -0.035 0.000 0.876 416 L CB 1.562 43.594 42.059 -0.045 0.000 1.489 416 L HN 0.071 nan 8.230 nan 0.000 0.412 417 A N 1.474 124.291 122.820 -0.004 0.000 2.438 417 A HA 0.507 4.827 4.320 0.000 0.000 0.280 417 A C -2.338 175.266 177.584 0.032 0.000 1.160 417 A CA -0.891 51.151 52.037 0.010 0.000 0.821 417 A CB -0.922 18.087 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 0.864 121.472 120.570 0.063 0.000 2.474 419 I HA 0.334 4.504 4.170 0.000 0.000 0.287 419 I C 0.633 176.756 176.117 0.009 0.000 1.048 419 I CA -0.434 60.895 61.300 0.048 0.000 1.383 419 I CB 0.898 38.926 38.000 0.046 0.000 1.412 419 I HN 0.317 nan 8.210 nan 0.000 0.531 420 A N 7.451 130.278 122.820 0.012 0.000 2.312 420 A HA 0.731 5.051 4.320 0.000 0.000 0.328 420 A C -0.495 177.088 177.584 -0.001 0.000 1.158 420 A CA -0.617 51.421 52.037 0.002 0.000 0.821 420 A CB 0.748 19.752 19.000 0.006 0.000 1.170 420 A HN 0.675 nan 8.150 nan 0.000 0.490 421 L N 1.837 123.056 121.223 -0.007 0.000 2.326 421 L HA 0.240 4.581 4.340 0.000 0.000 0.278 421 L C 0.258 177.131 176.870 0.004 0.000 1.092 421 L CA -0.739 54.099 54.840 -0.004 0.000 0.810 421 L CB 0.428 42.481 42.059 -0.010 0.000 1.153 421 L HN 0.795 nan 8.230 nan 0.000 0.439 422 N N 2.417 121.122 118.700 0.009 0.000 2.702 422 N HA -0.236 4.505 4.740 0.000 0.000 0.261 422 N C 0.282 175.798 175.510 0.011 0.000 0.965 422 N CA 1.023 54.080 53.050 0.012 0.000 0.795 422 N CB -0.245 38.250 38.487 0.014 0.000 0.909 422 N HN 0.810 nan 8.380 nan 0.000 0.546 423 A N -0.224 122.603 122.820 0.011 0.000 2.585 423 A HA 0.254 4.574 4.320 0.000 0.000 0.266 423 A C 0.532 178.123 177.584 0.012 0.000 1.178 423 A CA 0.767 52.809 52.037 0.010 0.000 0.966 423 A CB 0.552 19.556 19.000 0.008 0.000 1.170 423 A HN 0.563 nan 8.150 nan 0.000 0.558 424 Q N -2.116 117.692 119.800 0.013 0.000 2.953 424 Q HA 0.296 4.636 4.340 0.000 0.000 0.293 424 Q C -1.547 174.463 176.000 0.017 0.000 0.884 424 Q CA -0.138 55.674 55.803 0.015 0.000 0.891 424 Q CB -0.682 28.065 28.738 0.015 0.000 1.683 424 Q HN 0.227 nan 8.270 nan 0.000 0.578 429 S N 0.426 116.135 115.700 0.014 0.000 2.593 429 S HA 0.245 4.716 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 0.007 63.214 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 -2.508 172.204 174.700 0.019 0.000 1.120 430 T CA -1.528 60.582 62.100 0.017 0.000 0.973 430 T CB 0.754 69.632 68.868 0.017 0.000 1.036 430 T HN -0.016 nan 8.240 nan 0.000 0.502 431 P HA 0.301 nan 4.420 nan 0.000 0.293 431 P C -0.239 177.076 177.300 0.025 0.000 1.285 431 P CA -0.631 62.482 63.100 0.022 0.000 0.775 431 P CB 0.447 32.161 31.700 0.024 0.000 1.351 432 I N -0.532 120.055 120.570 0.028 0.000 2.321 432 I HA 0.215 4.385 4.170 0.000 0.000 0.291 432 I C -0.055 176.088 176.117 0.043 0.000 0.998 432 I CA -0.260 61.059 61.300 0.032 0.000 1.227 432 I CB 1.259 39.276 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 4.685 124.344 119.600 0.099 0.000 2.134 434 M HA 0.266 4.746 4.480 0.000 0.000 0.249 434 M C -0.691 175.711 176.300 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 2.297 121.083 118.700 0.144 0.000 2.260 435 N HA -0.017 4.723 4.740 0.000 0.000 0.230 435 N C 0.519 176.171 175.510 0.237 0.000 1.323 435 N CA 0.007 53.158 53.050 0.169 0.000 0.897 435 N CB 0.316 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 0.215 120.563 120.300 0.080 0.000 1.979 436 Y HA -0.312 4.238 4.550 0.000 0.000 0.262 436 Y C 1.778 177.749 175.900 0.120 0.000 1.142 436 Y CA 2.341 60.484 58.100 0.072 0.000 1.096 436 Y CB -0.994 37.477 38.460 0.017 0.000 0.958 436 Y HN 0.695 nan 8.280 nan 0.000 0.484 437 N N -0.498 118.322 118.700 0.201 0.000 2.089 437 N HA -0.348 4.392 4.740 0.000 0.000 0.198 437 N C 1.762 177.309 175.510 0.061 0.000 1.017 437 N CA 1.829 54.937 53.050 0.097 0.000 0.880 437 N CB -0.377 38.169 38.487 0.100 0.000 1.042 437 N HN 0.583 nan 8.380 nan 0.000 0.446 438 Q N 0.035 119.890 119.800 0.090 0.000 2.030 438 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 438 Q C 1.965 178.012 176.000 0.079 0.000 0.986 438 Q CA 1.362 57.207 55.803 0.070 0.000 0.843 438 Q CB -0.329 28.456 28.738 0.078 0.000 0.904 438 Q HN 0.371 nan 8.270 nan 0.000 0.420 439 F N 1.686 121.616 119.950 -0.034 0.000 2.065 439 F HA -0.253 4.275 4.527 0.000 0.000 0.298 439 F C 1.890 177.630 175.800 -0.100 0.000 1.112 439 F CA 1.406 59.381 58.000 -0.041 0.000 1.212 439 F CB -0.412 38.562 39.000 -0.044 0.000 0.975 439 F HN -0.017 nan 8.300 nan 0.000 0.476 440 L N 0.036 121.377 121.223 0.197 0.000 2.021 440 L HA -0.294 4.046 4.340 0.000 0.000 0.215 440 L C 2.478 179.333 176.870 -0.026 0.000 1.074 440 L CA 2.047 56.913 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 -0.169 120.010 120.200 -0.036 0.000 2.070 441 E HA -0.292 4.058 4.350 0.000 0.000 0.197 441 E C 2.108 178.640 176.600 -0.114 0.000 1.004 441 E CA 1.461 57.820 56.400 -0.067 0.000 0.805 441 E CB -0.272 29.401 29.700 -0.045 0.000 0.744 441 E HN 0.270 nan 8.360 nan 0.000 0.451 442 L N 1.722 122.858 121.223 -0.145 0.000 2.012 442 L HA -0.224 4.116 4.340 0.000 0.000 0.210 442 L C 2.227 178.928 176.870 -0.281 0.000 1.073 442 L CA 2.018 56.733 54.840 -0.207 0.000 0.748 442 L CB -0.486 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 -0.791 119.219 120.200 -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 57.114 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 1.848 178.332 176.600 -0.193 0.000 1.051 444 K CA 1.688 57.856 56.287 -0.199 0.000 0.949 444 K CB 0.156 32.577 32.500 -0.133 0.000 0.726 444 K HN 0.172 nan 8.250 nan 0.000 0.443 445 T N -2.573 111.877 114.554 -0.174 0.000 2.971 445 T HA 0.203 4.553 4.350 0.000 0.000 0.252 445 T C 0.023 174.635 174.700 -0.147 0.000 1.022 445 T CA -0.374 61.640 62.100 -0.144 0.000 0.980 445 T CB 0.093 68.899 68.868 -0.103 0.000 1.044 445 T HN 0.129 nan 8.240 nan 0.000 0.501 446 K N 2.216 122.509 120.400 -0.178 0.000 3.278 446 K HA -0.210 4.110 4.320 0.000 0.000 0.270 446 K C -0.311 176.257 176.600 -0.054 0.000 0.955 446 K CA 0.756 56.964 56.287 -0.132 0.000 0.723 446 K CB -1.588 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 -0.686 119.081 119.800 -0.055 0.000 2.479 447 Q HA 0.685 5.025 4.340 0.000 0.000 0.276 447 Q C -1.390 174.591 176.000 -0.033 0.000 0.989 447 Q CA -1.240 54.543 55.803 -0.033 0.000 0.864 447 Q CB 1.500 30.214 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 -0.602 176.259 176.870 -0.014 0.000 1.054 448 L CA -1.162 53.667 54.840 -0.019 0.000 0.856 448 L CB 2.396 44.446 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 0.700 5.041 4.340 0.000 0.000 0.281 449 R C -1.812 174.489 176.300 0.001 0.000 0.972 449 R CA -0.636 55.460 56.100 -0.007 0.000 0.912 449 R CB 1.789 32.085 30.300 -0.007 0.000 1.187 449 R HN 0.569 nan 8.270 nan 0.000 0.464 450 L N 3.721 124.947 121.223 0.006 0.000 2.384 450 L HA 0.338 4.678 4.340 0.000 0.000 0.261 450 L C -1.221 175.669 176.870 0.034 0.000 1.024 450 L CA -0.727 54.124 54.840 0.018 0.000 0.899 450 L CB 1.633 43.704 42.059 0.020 0.000 1.243 450 L HN 0.573 nan 8.230 nan 0.000 0.449 451 D N 1.651 122.072 120.400 0.035 0.000 2.336 451 D HA 0.268 4.908 4.640 0.000 0.000 0.249 451 D C -0.040 176.299 176.300 0.066 0.000 1.213 451 D CA 0.421 54.448 54.000 0.046 0.000 0.870 451 D CB 1.269 42.091 40.800 0.035 0.000 1.076 451 D HN 0.253 nan 8.370 nan 0.000 0.483 452 T N 1.802 116.409 114.554 0.089 0.000 2.855 452 T HA 0.375 4.726 4.350 0.000 0.000 0.281 452 T C 0.045 174.818 174.700 0.122 0.000 1.007 452 T CA -1.041 61.130 62.100 0.118 0.000 1.009 452 T CB 1.306 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 1.364 121.838 120.400 0.123 0.000 2.478 453 D HA 0.134 4.774 4.640 0.000 0.000 0.274 453 D C 0.394 176.795 176.300 0.169 0.000 1.234 453 D CA -0.616 53.450 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 -1.015 118.826 119.800 0.068 0.000 2.155 454 Q HA 0.198 4.538 4.340 0.000 0.000 0.220 454 Q C -0.101 175.716 176.000 -0.305 0.000 0.819 454 Q CA -0.259 55.455 55.803 -0.148 0.000 1.032 454 Q CB 1.276 29.829 28.738 -0.308 0.000 1.151 454 Q HN 0.299 nan 8.270 nan 0.000 0.487 455 V N 2.206 122.141 119.914 0.035 0.000 2.180 455 V HA 0.057 4.177 4.120 0.000 0.000 0.238 455 V C -0.500 175.750 176.094 0.259 0.000 1.337 455 V CA 0.207 62.551 62.300 0.074 0.000 1.338 455 V CB -1.078 30.788 31.823 0.071 0.000 1.431 455 V HN 0.198 nan 8.190 nan 0.000 0.498 456 Y N 3.547 123.877 120.300 0.050 0.000 2.344 456 Y HA 0.550 5.100 4.550 -0.001 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 0.598 39.002 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 0.092 4.052 3.960 0.000 0.000 0.276 457 G HA3 0.092 4.052 3.960 0.000 0.000 0.276 457 G C -0.631 174.491 174.900 0.371 0.000 1.390 457 G CA -0.807 44.480 45.100 0.311 0.000 1.050 457 G HN 0.726 nan 8.290 nan 0.000 0.519 458 N N -1.591 117.237 118.700 0.214 0.000 2.294 458 N HA 0.366 5.107 4.740 0.000 0.000 0.248 458 N C -0.200 175.349 175.510 0.065 0.000 1.300 458 N CA -0.228 52.871 53.050 0.080 0.000 0.925 458 N CB 0.737 39.234 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 -1.113 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 3.169 125.829 122.820 -0.268 0.000 2.279 460 A HA 0.531 4.851 4.320 0.000 0.000 0.306 460 A C -0.135 177.382 177.584 -0.111 0.000 1.300 460 A CA -0.198 51.632 52.037 -0.345 0.000 0.925 460 A CB 0.402 19.003 19.000 -0.665 0.000 1.152 460 A HN 0.684 nan 8.150 nan 0.000 0.544 461 T N 1.635 116.115 114.554 -0.125 0.000 2.895 461 T HA 0.496 4.846 4.350 0.000 0.000 0.283 461 T C -0.498 174.199 174.700 -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 3.562 123.788 120.300 -0.123 0.000 2.299 462 Y HA 0.440 4.990 4.550 0.001 0.000 0.335 462 Y C 0.336 176.029 175.900 -0.345 0.000 1.287 462 Y CA -0.449 57.519 58.100 -0.220 0.000 1.424 462 Y CB 0.708 39.005 38.460 -0.272 0.000 1.326 462 Y HN 0.694 nan 8.280 nan 0.000 0.567 463 N N 3.624 121.706 118.700 -1.030 0.000 2.690 463 N HA 0.171 4.911 4.740 0.000 0.000 0.255 463 N C -0.379 174.647 175.510 -0.806 0.000 1.195 463 N CA -0.419 52.180 53.050 -0.753 0.000 0.790 463 N CB -0.213 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 4.193 4.527 0.001 0.000 0.299 464 F C 2.082 177.808 175.800 -0.124 0.000 1.060 464 F CA 1.255 59.177 58.000 -0.130 0.000 1.284 464 F CB -0.292 38.745 39.000 0.063 0.000 1.035 464 F HN 0.482 nan 8.300 nan 0.000 0.496 465 E N 0.673 120.892 120.200 0.032 0.000 2.002 465 E HA -0.237 4.113 4.350 0.000 0.000 0.205 465 E C 1.895 178.474 176.600 -0.035 0.000 1.020 465 E CA 1.951 58.356 56.400 0.008 0.000 0.856 465 E CB -0.945 28.745 29.700 -0.016 0.000 0.788 465 E HN 0.607 nan 8.360 nan 0.000 0.477 466 N N -1.081 117.562 118.700 -0.096 0.000 2.325 466 N HA 0.086 4.826 4.740 0.000 0.000 0.182 466 N C 0.990 176.433 175.510 -0.113 0.000 1.088 466 N CA 0.982 53.984 53.050 -0.080 0.000 0.879 466 N CB 0.588 39.032 38.487 -0.073 0.000 0.983 466 N HN 0.279 nan 8.380 nan 0.000 0.471 467 G N -0.094 108.548 108.800 -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 -0.214 0.000 1.018 467 G CA 0.099 45.006 45.100 -0.323 0.000 0.728 467 G HN 0.605 nan 8.290 nan 0.000 0.508 468 R N -0.381 119.962 120.500 -0.262 0.000 2.668 468 R HA 0.639 4.979 4.340 0.000 0.000 0.279 468 R C -0.219 176.005 176.300 -0.127 0.000 0.976 468 R CA -0.633 55.396 56.100 -0.118 0.000 0.978 468 R CB 1.476 31.725 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 0.329 176.397 176.094 -0.044 0.000 1.036 469 V CA -0.411 61.893 62.300 0.006 0.000 0.889 469 V CB 1.166 33.037 31.823 0.079 0.000 0.985 469 V HN 0.738 nan 8.190 nan 0.000 0.459 470 R N 3.096 123.541 120.500 -0.091 0.000 2.930 470 R HA 0.811 5.151 4.340 0.000 0.000 0.257 470 R C -1.631 174.570 176.300 -0.164 0.000 1.107 470 R CA -0.676 55.362 56.100 -0.105 0.000 0.999 470 R CB 2.330 32.575 30.300 -0.091 0.000 1.209 470 R HN 0.464 nan 8.270 nan 0.000 0.486 471 V N 1.914 121.735 119.914 -0.154 0.000 2.347 471 V HA 0.162 4.282 4.120 0.000 0.000 0.280 471 V C -0.642 175.377 176.094 -0.125 0.000 1.021 471 V CA -0.600 61.591 62.300 -0.182 0.000 0.847 471 V CB 1.182 32.918 31.823 -0.145 0.000 0.990 471 V HN 0.717 nan 8.190 nan 0.000 0.444 472 D N 3.507 123.821 120.400 -0.143 0.000 2.352 472 D HA 0.140 4.780 4.640 0.000 0.000 0.245 472 D C 1.591 177.831 176.300 -0.101 0.000 1.224 472 D CA 0.153 54.079 54.000 -0.123 0.000 0.879 472 D CB 1.228 41.937 40.800 -0.151 0.000 1.057 472 D HN 0.754 nan 8.370 nan 0.000 0.491 473 T N 0.235 114.746 114.554 -0.071 0.000 3.118 473 T HA -0.060 4.290 4.350 0.000 0.000 0.269 473 T C 1.589 176.255 174.700 -0.057 0.000 1.166 473 T CA 0.658 62.728 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 1.775 117.387 115.700 -0.147 0.000 2.409 475 S HA 0.324 4.794 4.470 0.000 0.000 0.308 475 S C -0.466 174.005 174.600 -0.216 0.000 1.080 475 S CA -0.670 57.411 58.200 -0.198 0.000 1.081 475 S CB 0.511 63.552 63.200 -0.265 0.000 1.009 475 S HN 0.493 nan 8.310 nan 0.000 0.502 476 N N 2.337 120.944 118.700 -0.154 0.000 2.362 476 N HA 0.140 4.880 4.740 0.000 0.000 0.298 476 N C 0.602 176.073 175.510 -0.064 0.000 1.048 476 N CA -0.660 52.339 53.050 -0.086 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 -0.001 0.000 0.327 477 W C 2.383 178.868 176.519 -0.056 0.000 1.284 477 W CA 1.554 58.899 57.345 -0.000 0.000 1.277 477 W CB -0.720 28.767 29.460 0.045 0.000 1.141 477 W HN 0.544 nan 8.180 nan 0.000 0.482 478 S N -0.199 115.599 115.700 0.162 0.000 2.428 478 S HA -0.277 4.193 4.470 0.000 0.000 0.240 478 S C 1.379 175.995 174.600 0.028 0.000 1.036 478 S CA 1.939 60.167 58.200 0.047 0.000 1.009 478 S CB -0.396 62.821 63.200 0.028 0.000 0.803 478 S HN 0.483 nan 8.310 nan 0.000 0.486 479 E N -0.102 120.107 120.200 0.015 0.000 2.102 479 E HA 0.038 4.388 4.350 0.000 0.000 0.190 479 E C 1.854 178.443 176.600 -0.019 0.000 0.971 479 E CA 0.649 57.039 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 1.431 121.330 119.914 -0.026 0.000 3.217 480 V HA -0.110 4.011 4.120 0.000 0.000 0.264 480 V C 1.990 178.128 176.094 0.073 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 -0.076 121.230 121.223 0.138 0.000 2.023 481 L HA -0.041 4.299 4.340 0.000 0.000 0.205 481 L C 0.086 176.984 176.870 0.047 0.000 1.073 481 L CA 1.894 56.822 54.840 0.146 0.000 0.745 481 L CB -1.428 40.708 42.059 0.128 0.000 0.900 481 L HN 0.298 nan 8.230 nan 0.000 0.435 482 P HA -0.250 nan 4.420 nan 0.000 0.216 482 P C 1.351 178.649 177.300 -0.003 0.000 1.167 482 P CA 1.402 64.506 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 -0.943 118.856 119.800 -0.003 0.000 2.062 483 Q HA -0.204 4.137 4.340 0.000 0.000 0.209 483 Q C 2.209 178.199 176.000 -0.016 0.000 0.996 483 Q CA 1.596 57.395 55.803 -0.007 0.000 0.859 483 Q CB -1.488 27.247 28.738 -0.005 0.000 0.920 483 Q HN 0.291 nan 8.270 nan 0.000 0.415 484 I N 1.449 122.003 120.570 -0.027 0.000 2.091 484 I HA -0.311 3.859 4.170 0.000 0.000 0.239 484 I C 2.475 178.535 176.117 -0.094 0.000 1.061 484 I CA 1.593 62.845 61.300 -0.080 0.000 1.317 484 I CB -0.746 37.151 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 1.308 177.295 176.000 -0.021 0.000 0.985 485 Q CA 1.124 56.898 55.803 -0.050 0.000 0.881 485 Q CB -0.211 28.518 28.738 -0.014 0.000 0.917 485 Q HN 0.508 nan 8.270 nan 0.000 0.443 486 E N 0.009 120.198 120.200 -0.018 0.000 2.474 486 E HA 0.010 4.361 4.350 0.000 0.000 0.195 486 E C 0.630 177.225 176.600 -0.009 0.000 1.039 486 E CA 0.553 56.948 56.400 -0.008 0.000 0.881 486 E CB 0.911 30.608 29.700 -0.006 0.000 0.970 486 E HN 0.385 nan 8.360 nan 0.000 0.486 487 T N -1.908 112.637 114.554 -0.015 0.000 3.794 487 T HA 0.206 4.556 4.350 0.000 0.000 0.300 487 T C 0.023 174.713 174.700 -0.016 0.000 0.961 487 T CA -0.544 61.550 62.100 -0.010 0.000 1.025 487 T CB -0.247 68.620 68.868 -0.003 0.000 1.175 487 T HN -0.024 nan 8.240 nan 0.000 0.474 488 T N -1.032 113.509 114.554 -0.022 0.000 2.894 488 T HA 0.807 5.158 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 -0.028 0.000 1.016 488 T CB 1.641 70.470 68.868 -0.064 0.000 1.192 488 T HN 0.535 nan 8.240 nan 0.000 0.491 489 A N 2.350 125.163 122.820 -0.011 0.000 2.289 489 A HA 0.716 5.036 4.320 0.000 0.000 0.298 489 A C 0.367 177.960 177.584 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 3.527 124.058 120.500 0.051 0.000 2.338 490 R HA 0.604 4.944 4.340 0.000 0.000 0.317 490 R C -1.620 174.722 176.300 0.070 0.000 0.968 490 R CA -0.298 55.838 56.100 0.061 0.000 0.849 490 R CB 0.459 30.813 30.300 0.090 0.000 1.128 490 R HN 0.702 nan 8.270 nan 0.000 0.448 491 I N 5.902 126.515 120.570 0.071 0.000 2.466 491 I HA 0.328 4.498 4.170 0.000 0.000 0.289 491 I C -0.111 176.084 176.117 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 40.109 38.000 0.157 0.000 1.249 491 I HN 0.343 nan 8.210 nan 0.000 0.429 492 I N 6.044 126.557 120.570 -0.094 0.000 2.353 492 I HA 0.418 4.588 4.170 0.000 0.000 0.293 492 I C -0.578 175.438 176.117 -0.168 0.000 0.992 492 I CA -0.330 60.860 61.300 -0.183 0.000 1.268 492 I CB 1.142 38.812 38.000 -0.550 0.000 1.387 492 I HN 0.405 nan 8.210 nan 0.000 0.478 493 F N 6.740 126.456 119.950 -0.390 0.000 2.613 493 F HA 0.477 5.004 4.527 -0.000 0.000 0.310 493 F C -0.819 174.742 175.800 -0.400 0.000 1.085 493 F CA -0.996 56.638 58.000 -0.611 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 2.217 120.163 118.700 -1.257 0.000 2.733 494 N HA 0.291 5.031 4.740 0.000 0.000 0.271 494 N C -0.218 174.730 175.510 -0.937 0.000 1.720 494 N CA -0.116 52.428 53.050 -0.844 0.000 0.803 494 N CB 0.592 38.798 38.487 -0.469 0.000 1.208 494 N HN 0.750 nan 8.380 nan 0.000 0.498 495 G N 1.222 109.258 108.800 -1.274 0.000 2.763 495 G HA2 -0.037 3.923 3.960 0.000 0.000 0.205 495 G HA3 -0.037 3.923 3.960 0.000 0.000 0.205 495 G C 1.149 176.106 174.900 0.096 0.000 1.137 495 G CA -0.052 44.799 45.100 -0.416 0.000 0.839 495 G HN 0.277 nan 8.290 nan 0.000 0.596 496 K N -0.105 120.386 120.400 0.152 0.000 2.107 496 K HA -0.081 4.240 4.320 0.000 0.000 0.211 496 K C 0.011 176.666 176.600 0.092 0.000 1.049 496 K CA 1.554 57.976 56.287 0.225 0.000 0.927 496 K CB -0.030 32.581 32.500 0.186 0.000 0.714 496 K HN 0.255 nan 8.250 nan 0.000 0.452 497 D N -2.177 118.220 120.400 -0.006 0.000 2.710 497 D HA 0.070 4.710 4.640 0.000 0.000 0.276 497 D C -0.547 175.682 176.300 -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 1.644 122.781 121.223 -0.143 0.000 2.933 498 L HA 0.094 4.434 4.340 0.000 0.000 0.258 498 L C -0.281 176.495 176.870 -0.157 0.000 1.253 498 L CA 0.791 55.508 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 0.410 5.150 4.740 0.000 0.000 0.298 499 N C -0.381 175.034 175.510 -0.158 0.000 1.048 499 N CA -0.546 52.435 53.050 -0.115 0.000 0.858 499 N CB 1.777 40.233 38.487 -0.052 0.000 1.218 499 N HN 0.050 nan 8.380 nan 0.000 0.488 500 L N 1.585 122.707 121.223 -0.168 0.000 2.410 500 L HA 0.283 4.623 4.340 0.000 0.000 0.273 500 L C -0.463 176.330 176.870 -0.129 0.000 1.144 500 L CA -0.420 54.298 54.840 -0.203 0.000 0.863 500 L CB 0.029 41.948 42.059 -0.234 0.000 1.140 500 L HN 0.181 nan 8.230 nan 0.000 0.463 501 V N 3.030 122.894 119.914 -0.084 0.000 2.495 501 V HA 0.346 4.466 4.120 0.000 0.000 0.298 501 V C -0.057 176.094 176.094 0.094 0.000 1.031 501 V CA -0.732 61.593 62.300 0.043 0.000 0.871 501 V CB 1.772 33.705 31.823 0.182 0.000 0.988 501 V HN 0.741 nan 8.190 nan 0.000 0.432 502 E N 4.268 124.494 120.200 0.043 0.000 2.204 502 E HA 0.706 5.056 4.350 0.000 0.000 0.276 502 E C -1.020 175.617 176.600 0.061 0.000 0.974 502 E CA -0.840 55.591 56.400 0.053 0.000 0.815 502 E CB 1.146 30.866 29.700 0.033 0.000 1.119 502 E HN 0.513 nan 8.360 nan 0.000 0.393 503 R N 2.688 123.226 120.500 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 1.725 31.762 30.300 -0.439 0.000 1.243 503 R HN 0.634 nan 8.270 nan 0.000 0.455 504 R N 1.653 122.171 120.500 0.031 0.000 2.562 504 R HA 0.617 4.957 4.340 0.000 0.000 0.298 504 R C -0.282 175.977 176.300 -0.069 0.000 0.961 504 R CA -0.853 55.226 56.100 -0.036 0.000 0.881 504 R CB 1.591 31.826 30.300 -0.109 0.000 1.159 504 R HN 0.310 nan 8.270 nan 0.000 0.450 505 I N 1.224 121.753 120.570 -0.069 0.000 2.648 505 I HA 0.321 4.491 4.170 0.000 0.000 0.304 505 I C 0.274 176.367 176.117 -0.040 0.000 1.009 505 I CA -0.579 60.677 61.300 -0.073 0.000 1.114 505 I CB 1.940 39.885 38.000 -0.092 0.000 1.293 505 I HN 0.660 nan 8.210 nan 0.000 0.449 506 A N 4.265 127.072 122.820 -0.021 0.000 2.897 506 A HA 0.596 4.916 4.320 0.000 0.000 0.287 506 A C 0.463 178.046 177.584 -0.001 0.000 1.748 506 A CA -0.134 51.905 52.037 0.003 0.000 1.397 506 A CB -1.231 17.791 19.000 0.036 0.000 1.049 506 A HN 0.763 nan 8.150 nan 0.000 0.592 507 A N 2.073 124.888 122.820 -0.009 0.000 2.302 507 A HA 0.620 4.940 4.320 0.000 0.000 0.285 507 A C 0.745 178.328 177.584 -0.002 0.000 1.105 507 A CA 0.085 52.117 52.037 -0.009 0.000 0.816 507 A CB 0.325 19.317 19.000 -0.012 0.000 1.067 507 A HN 1.774 nan 8.150 nan 0.000 0.489 508 V N 0.250 120.162 119.914 -0.003 0.000 3.556 508 V HA 0.667 4.787 4.120 0.000 0.000 0.292 508 V C 0.022 176.114 176.094 -0.003 0.000 1.030 508 V CA -0.703 61.597 62.300 0.000 0.000 1.009 508 V CB 1.260 33.083 31.823 -0.000 0.000 1.242 508 V HN 0.949 nan 8.190 nan 0.000 0.431 509 N N 0.506 119.205 118.700 -0.002 0.000 2.537 509 N HA 0.367 5.107 4.740 0.000 0.000 0.281 509 N C -2.126 173.382 175.510 -0.003 0.000 1.097 509 N CA -1.135 51.913 53.050 -0.004 0.000 0.964 509 N CB 2.359 40.845 38.487 -0.002 0.000 1.588 509 N HN 0.494 nan 8.380 nan 0.000 0.511 510 P HA -0.128 nan 4.420 nan 0.000 0.214 510 P C 1.061 178.360 177.300 -0.003 0.000 1.163 510 P CA 1.349 64.447 63.100 -0.004 0.000 0.883 510 P CB 0.292 31.988 31.700 -0.007 0.000 0.788 511 S N -0.236 115.461 115.700 -0.004 0.000 2.387 511 S HA -0.139 4.331 4.470 0.000 0.000 0.230 511 S C 1.065 175.664 174.600 -0.002 0.000 1.035 511 S CA 1.220 59.418 58.200 -0.003 0.000 1.014 511 S CB -1.022 62.175 63.200 -0.005 0.000 0.836 511 S HN 0.284 nan 8.310 nan 0.000 0.466 512 D N 1.385 121.784 120.400 -0.001 0.000 2.411 512 D HA 0.247 4.887 4.640 0.000 0.000 0.225 512 D C -1.901 174.401 176.300 0.004 0.000 1.156 512 D CA -2.535 51.466 54.000 0.001 0.000 0.874 512 D CB 1.244 42.045 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 31.896 31.700 0.004 0.000 0.793 514 L N 0.129 121.358 121.223 0.010 0.000 1.990 514 L HA -0.192 4.148 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 -0.163 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 1.517 178.124 176.600 0.013 0.000 1.045 515 E CA 1.069 57.477 56.400 0.014 0.000 0.872 515 E CB -0.349 29.357 29.700 0.009 0.000 0.797 515 E HN 0.570 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 4.415 4.350 0.000 0.000 0.250 516 T C 1.077 175.786 174.700 0.014 0.000 1.077 516 T CA 0.458 62.564 62.100 0.010 0.000 0.967 516 T CB 0.226 69.098 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 -0.009 62.105 62.100 0.023 0.000 1.040 517 T CB 0.319 69.203 68.868 0.025 0.000 0.971 517 T HN 0.370 nan 8.240 nan 0.000 0.497 518 K N 2.507 122.924 120.400 0.027 0.000 2.382 518 K HA 0.237 4.557 4.320 0.000 0.000 0.275 518 K C -2.680 173.936 176.600 0.028 0.000 1.009 518 K CA -1.463 54.844 56.287 0.032 0.000 0.970 518 K CB 0.010 32.527 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 0.058 63.174 63.100 0.026 0.000 0.785 519 P CB 0.450 32.169 31.700 0.032 0.000 0.923 520 D N 1.406 121.810 120.400 0.007 0.000 2.389 520 D HA 0.161 4.801 4.640 0.000 0.000 0.247 520 D C -0.071 176.224 176.300 -0.008 0.000 1.128 520 D CA 0.576 54.575 54.000 -0.002 0.000 0.884 520 D CB 0.448 41.246 40.800 -0.003 0.000 1.194 520 D HN 0.166 nan 8.370 nan 0.000 0.441 521 M N 1.831 121.423 119.600 -0.015 0.000 2.227 521 M HA 0.182 4.662 4.480 0.000 0.000 0.335 521 M C -0.568 175.714 176.300 -0.030 0.000 1.053 521 M CA -0.499 54.786 55.300 -0.025 0.000 0.973 521 M CB 1.617 34.200 32.600 -0.028 0.000 1.623 521 M HN 0.242 nan 8.290 nan 0.000 0.434 522 T N 2.214 116.747 114.554 -0.035 0.000 2.824 522 T HA 0.356 4.706 4.350 0.000 0.000 0.280 522 T C 0.721 175.395 174.700 -0.042 0.000 0.995 522 T CA -0.917 61.162 62.100 -0.034 0.000 1.009 522 T CB 1.039 69.890 68.868 -0.028 0.000 0.955 522 T HN 0.707 nan 8.240 nan 0.000 0.452 523 L N 1.812 123.014 121.223 -0.035 0.000 2.263 523 L HA 0.016 4.356 4.340 0.000 0.000 0.216 523 L C 2.244 179.078 176.870 -0.060 0.000 1.111 523 L CA 1.769 56.592 54.840 -0.028 0.000 0.773 523 L CB -0.859 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 -0.385 119.985 120.400 -0.050 0.000 1.974 524 K HA -0.236 4.084 4.320 0.000 0.000 0.211 524 K C 2.063 178.614 176.600 -0.081 0.000 1.039 524 K CA 1.364 57.615 56.287 -0.059 0.000 0.947 524 K CB -0.271 32.218 32.500 -0.018 0.000 0.735 524 K HN 0.266 nan 8.250 nan 0.000 0.441 525 E N 0.541 120.706 120.200 -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 1.973 58.331 56.400 -0.069 0.000 0.823 525 E CB -0.375 29.288 29.700 -0.062 0.000 0.744 525 E HN 0.452 nan 8.360 nan 0.000 0.456 526 A N 0.280 123.034 122.820 -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 2.024 53.980 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 -0.203 4.137 4.340 0.000 0.000 0.214 527 L C 2.424 179.217 176.870 -0.129 0.000 1.097 527 L CA 2.021 56.669 54.840 -0.321 0.000 0.764 527 L CB -0.462 41.068 42.059 -0.882 0.000 0.900 527 L HN 0.395 nan 8.230 nan 0.000 0.436 528 K N -0.335 120.023 120.400 -0.070 0.000 2.001 528 K HA -0.080 4.240 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 1.843 58.155 56.287 0.041 0.000 0.932 528 K CB -0.192 32.316 32.500 0.012 0.000 0.715 528 K HN 0.433 nan 8.250 nan 0.000 0.437 529 I N -2.843 117.674 120.570 -0.089 0.000 3.035 529 I HA 0.122 4.292 4.170 0.000 0.000 0.271 529 I C 2.200 178.197 176.117 -0.200 0.000 1.190 529 I CA 0.592 61.802 61.300 -0.150 0.000 1.472 529 I CB -0.195 37.609 38.000 -0.326 0.000 1.116 529 I HN -0.127 nan 8.210 nan 0.000 0.443 530 A N 1.058 123.717 122.820 -0.268 0.000 1.969 530 A HA 0.036 4.356 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 53.330 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 0.260 39.157 39.000 -0.172 0.000 1.229 531 F HN 0.245 nan 8.300 nan 0.000 0.781 532 G N -0.923 108.134 108.800 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 -0.239 174.902 174.900 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 3.048 123.125 119.950 0.212 0.000 2.637 533 F HA 0.245 4.772 4.527 0.000 0.000 0.372 533 F C 1.170 177.028 175.800 0.096 0.000 1.107 533 F CA 0.604 58.700 58.000 0.159 0.000 1.325 533 F CB 0.432 39.448 39.000 0.027 0.000 1.016 533 F HN 0.429 nan 8.300 nan 0.000 0.593 534 N N 0.826 119.662 118.700 0.227 0.000 2.831 534 N HA 0.355 5.095 4.740 0.000 0.000 0.276 534 N C -1.735 173.854 175.510 0.131 0.000 1.416 534 N CA -1.001 52.135 53.050 0.144 0.000 0.799 534 N CB 1.490 40.029 38.487 0.087 0.000 1.554 534 N HN 0.547 nan 8.380 nan 0.000 0.541 535 E N 0.076 120.334 120.200 0.097 0.000 2.149 535 E HA 0.324 4.674 4.350 0.000 0.000 0.255 535 E C -1.799 174.841 176.600 0.068 0.000 0.888 535 E CA -1.493 54.959 56.400 0.088 0.000 0.742 535 E CB 1.797 31.544 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 0.174 177.501 177.300 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 -2.105 116.623 118.700 0.047 0.000 2.234 537 N HA 0.290 5.031 4.740 0.000 0.000 0.227 537 N C 0.549 176.087 175.510 0.047 0.000 1.151 537 N CA 0.521 53.596 53.050 0.042 0.000 0.865 537 N CB 0.939 39.448 38.487 0.036 0.000 1.066 537 N HN 0.254 nan 8.380 nan 0.000 0.515 538 G N 0.368 109.201 108.800 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 -0.303 174.642 174.900 0.074 0.000 0.995 538 G CA -0.638 44.498 45.100 0.059 0.000 0.754 538 G HN 0.230 nan 8.290 nan 0.000 0.505 539 N N -0.154 118.596 118.700 0.083 0.000 2.482 539 N HA 0.626 5.367 4.740 0.000 0.000 0.279 539 N C -1.041 174.550 175.510 0.135 0.000 1.182 539 N CA -0.671 52.444 53.050 0.108 0.000 0.969 539 N CB 1.927 40.478 38.487 0.106 0.000 1.201 539 N HN 0.147 nan 8.380 nan 0.000 0.523 540 L N 1.925 123.257 121.223 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 -0.137 54.848 54.840 0.242 0.000 0.867 540 L CB 0.126 42.332 42.059 0.245 0.000 1.244 540 L HN 0.558 nan 8.230 nan 0.000 0.433 541 Q N 3.316 123.267 119.800 0.251 0.000 2.458 541 Q HA 0.374 4.714 4.340 0.000 0.000 0.282 541 Q C -1.570 174.410 176.000 -0.033 0.000 1.106 541 Q CA -0.951 54.963 55.803 0.185 0.000 0.814 541 Q CB 1.888 30.703 28.738 0.128 0.000 1.425 541 Q HN 0.524 nan 8.270 nan 0.000 0.437 542 Y N 1.820 121.866 120.300 -0.424 0.000 2.717 542 Y HA 0.220 4.770 4.550 0.000 0.000 0.329 542 Y C -0.747 175.024 175.900 -0.214 0.000 1.017 542 Y CA -0.345 57.326 58.100 -0.715 0.000 1.275 542 Y CB 0.172 37.777 38.460 -1.425 0.000 1.109 542 Y HN 0.897 nan 8.280 nan 0.000 0.511 543 Q N 4.408 123.894 119.800 -0.524 0.000 2.453 543 Q HA -0.271 4.069 4.340 0.000 0.000 0.330 543 Q C 1.035 176.902 176.000 -0.220 0.000 1.417 543 Q CA 1.065 56.617 55.803 -0.418 0.000 0.902 543 Q CB -1.387 26.956 28.738 -0.657 0.000 1.154 543 Q HN 1.256 nan 8.270 nan 0.000 0.395 544 G N -0.059 108.679 108.800 -0.103 0.000 4.165 544 G HA2 -0.336 3.625 3.960 0.000 0.000 0.211 544 G HA3 -0.336 3.625 3.960 0.000 0.000 0.211 544 G C -0.098 174.822 174.900 0.033 0.000 1.469 544 G CA -0.045 45.038 45.100 -0.028 0.000 0.964 544 G HN 0.291 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 0.319 56.709 56.287 0.172 0.000 1.070 545 K CB 0.626 33.300 32.500 0.291 0.000 0.887 545 K HN 0.459 nan 8.250 nan 0.000 0.481 546 D N 2.942 123.485 120.400 0.238 0.000 2.345 546 D HA -0.034 4.607 4.640 0.000 0.000 0.247 546 D C 1.127 177.735 176.300 0.513 0.000 1.108 546 D CA -0.358 53.820 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 3.620 124.547 120.570 0.594 0.000 2.229 547 I HA -0.350 3.820 4.170 0.000 0.000 0.250 547 I C 2.260 178.911 176.117 0.890 0.000 1.096 547 I CA 2.527 64.316 61.300 0.814 0.000 1.358 547 I CB -0.637 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 -2.662 112.231 114.554 0.564 0.000 2.977 548 T HA -0.166 4.184 4.350 0.000 0.000 0.271 548 T C 1.552 176.381 174.700 0.216 0.000 1.105 548 T CA 1.398 63.638 62.100 0.234 0.000 1.116 548 T CB -0.698 68.129 68.868 -0.068 0.000 0.878 548 T HN 0.572 nan 8.240 nan 0.000 0.509 549 E N 0.001 120.349 120.200 0.247 0.000 2.494 549 E HA 0.212 4.562 4.350 0.000 0.000 0.193 549 E C -0.760 175.686 176.600 -0.257 0.000 1.074 549 E CA -0.083 56.273 56.400 -0.072 0.000 0.867 549 E CB 0.085 29.628 29.700 -0.262 0.000 0.924 549 E HN 0.573 nan 8.360 nan 0.000 0.502 550 F N -0.199 119.990 119.950 0.400 0.000 2.561 550 F HA 0.307 4.834 4.527 0.000 0.000 0.321 550 F C 0.055 176.121 175.800 0.444 0.000 1.065 550 F CA -1.427 56.800 58.000 0.378 0.000 0.934 550 F CB 1.276 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 0.938 121.635 120.400 0.494 0.000 2.280 551 D HA 0.374 5.014 4.640 0.000 0.000 0.236 551 D C -1.158 175.311 176.300 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 41.540 40.800 0.287 0.000 1.100 551 D HN 0.106 nan 8.370 nan 0.000 0.486 552 F N 2.898 122.851 119.950 0.004 0.000 2.427 552 F HA 0.357 4.885 4.527 0.001 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 3.264 121.612 118.700 -0.587 0.000 2.310 553 N HA 0.459 5.199 4.740 0.000 0.000 0.292 553 N C -1.353 173.870 175.510 -0.479 0.000 1.049 553 N CA -0.247 52.512 53.050 -0.484 0.000 0.849 553 N CB 1.899 40.345 38.487 -0.069 0.000 1.532 553 N HN 0.237 nan 8.380 nan 0.000 0.479 554 F N -0.145 119.969 119.950 0.273 0.000 2.782 554 F HA 0.443 4.970 4.527 0.000 0.000 0.366 554 F C 0.372 176.220 175.800 0.080 0.000 1.171 554 F CA -0.858 57.297 58.000 0.258 0.000 1.064 554 F CB 0.271 39.366 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 4.952 4.640 0.000 0.000 0.250 555 D C 0.426 176.739 176.300 0.022 0.000 1.050 555 D CA -0.637 53.315 54.000 -0.080 0.000 1.024 555 D CB 0.683 41.346 40.800 -0.229 0.000 1.218 555 D HN 0.492 nan 8.370 nan 0.000 0.566 556 Q N -0.844 118.940 119.800 -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 1.742 57.546 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 -0.155 119.637 119.800 -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 2.010 57.804 55.803 -0.015 0.000 0.855 557 Q CB -1.148 27.577 28.738 -0.021 0.000 0.928 557 Q HN 0.402 nan 8.270 nan 0.000 0.418 558 T N 1.426 115.979 114.554 -0.001 0.000 2.721 558 T HA -0.197 4.153 4.350 0.000 0.000 0.268 558 T C 2.011 176.632 174.700 -0.132 0.000 1.038 558 T CA 1.643 63.711 62.100 -0.053 0.000 1.145 558 T CB -0.380 68.510 68.868 0.036 0.000 0.858 558 T HN 0.337 nan 8.240 nan 0.000 0.459 559 S N 0.381 116.091 115.700 0.015 0.000 2.398 559 S HA -0.220 4.250 4.470 0.000 0.000 0.220 559 S C 2.198 176.785 174.600 -0.022 0.000 1.038 559 S CA 1.429 59.666 58.200 0.061 0.000 1.080 559 S CB -0.462 62.825 63.200 0.145 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 -0.004 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 -1.223 27.511 28.738 -0.007 0.000 0.932 560 Q HN 0.601 nan 8.270 nan 0.000 0.416 561 N N 0.561 119.223 118.700 -0.062 0.000 2.314 561 N HA -0.172 4.568 4.740 0.000 0.000 0.191 561 N C 1.612 177.057 175.510 -0.109 0.000 1.007 561 N CA 1.065 54.068 53.050 -0.077 0.000 0.883 561 N CB -0.071 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 -0.246 120.231 120.570 -0.155 0.000 2.729 562 I HA -0.093 4.077 4.170 0.000 0.000 0.256 562 I C 2.329 178.388 176.117 -0.097 0.000 1.115 562 I CA 0.134 61.327 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 -0.013 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 1.771 178.359 176.600 -0.020 0.000 1.048 563 K CA 1.790 58.067 56.287 -0.017 0.000 0.926 563 K CB -0.085 32.420 32.500 0.009 0.000 0.714 563 K HN 0.276 nan 8.250 nan 0.000 0.448 564 N N 0.695 119.379 118.700 -0.028 0.000 2.381 564 N HA -0.123 4.617 4.740 0.000 0.000 0.182 564 N C 1.528 177.022 175.510 -0.026 0.000 1.025 564 N CA 0.960 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 1.985 177.968 176.000 -0.030 0.000 0.946 565 Q CA 0.369 56.149 55.803 -0.038 0.000 0.877 565 Q CB 0.263 28.968 28.738 -0.054 0.000 0.963 565 Q HN 0.341 nan 8.270 nan 0.000 0.472 566 L N -0.071 121.135 121.223 -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 0.581 55.411 54.840 -0.018 0.000 0.793 566 L CB -0.441 41.610 42.059 -0.013 0.000 0.927 566 L HN 0.164 nan 8.230 nan 0.000 0.446 567 A N 0.451 123.267 122.820 -0.008 0.000 1.841 567 A HA -0.186 4.135 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 1.330 53.365 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 0.421 177.018 176.600 -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 0.078 121.298 121.223 -0.005 0.000 3.086 569 L HA 0.148 4.488 4.340 0.000 0.000 0.274 569 L C -0.277 176.594 176.870 0.001 0.000 1.184 569 L CA -0.442 54.397 54.840 -0.003 0.000 1.002 569 L CB 0.288 42.342 42.059 -0.008 0.000 1.383 569 L HN -0.008 nan 8.230 nan 0.000 0.582 570 N N 2.520 121.222 118.700 0.002 0.000 2.580 570 N HA -0.165 4.575 4.740 0.000 0.000 0.301 570 N C -0.343 175.172 175.510 0.009 0.000 1.276 570 N CA 1.175 54.229 53.050 0.006 0.000 0.711 570 N CB -0.238 38.252 38.487 0.006 0.000 0.978 570 N HN 0.464 nan 8.380 nan 0.000 0.538 571 A N 0.772 123.598 122.820 0.010 0.000 2.590 571 A HA 0.529 4.849 4.320 0.000 0.000 0.296 571 A C 0.551 178.147 177.584 0.019 0.000 1.050 571 A CA 0.096 52.142 52.037 0.015 0.000 0.697 571 A CB 1.210 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 -0.026 114.544 114.554 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 0.807 62.928 62.100 0.034 0.000 1.081 572 T CB -0.310 68.578 68.868 0.033 0.000 0.970 572 T HN 0.554 nan 8.240 nan 0.000 0.475 573 N N 2.330 121.065 118.700 0.058 0.000 2.469 573 N HA 0.152 4.892 4.740 0.000 0.000 0.239 573 N C 1.131 176.698 175.510 0.095 0.000 1.053 573 N CA -0.080 53.031 53.050 0.101 0.000 0.937 573 N CB 0.744 39.288 38.487 0.094 0.000 1.163 573 N HN 0.444 nan 8.380 nan 0.000 0.509 574 I N 4.311 124.915 120.570 0.056 0.000 2.208 574 I HA -0.306 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 1.470 62.712 61.300 -0.096 0.000 1.363 574 I CB -0.003 37.830 38.000 -0.278 0.000 1.051 574 I HN 0.543 nan 8.210 nan 0.000 0.413 575 Y N 1.174 121.391 120.300 -0.138 0.000 2.516 575 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 575 Y C 2.454 178.342 175.900 -0.020 0.000 1.166 575 Y CA 1.437 59.489 58.100 -0.080 0.000 1.350 575 Y CB -0.898 37.551 38.460 -0.019 0.000 0.967 575 Y HN 0.279 nan 8.280 nan 0.000 0.568 576 T N -0.708 113.914 114.554 0.115 0.000 2.739 576 T HA -0.106 4.244 4.350 0.000 0.000 0.249 576 T C 1.747 176.470 174.700 0.037 0.000 1.050 576 T CA 1.394 63.539 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 0.883 120.803 119.914 0.009 0.000 3.570 577 V HA 0.236 4.357 4.120 0.000 0.000 0.293 577 V C 1.849 177.926 176.094 -0.028 0.000 1.237 577 V CA 0.282 62.578 62.300 -0.008 0.000 1.226 577 V CB -1.526 30.287 31.823 -0.015 0.000 1.028 577 V HN 0.163 nan 8.190 nan 0.000 0.430 578 L N 2.660 123.863 121.223 -0.032 0.000 2.127 578 L HA -0.120 4.221 4.340 0.000 0.000 0.211 578 L C 2.122 178.980 176.870 -0.019 0.000 1.089 578 L CA 2.262 57.073 54.840 -0.048 0.000 0.757 578 L CB -0.591 41.449 42.059 -0.033 0.000 0.899 578 L HN 0.784 nan 8.230 nan 0.000 0.434 579 D N -1.881 118.517 120.400 -0.003 0.000 2.370 579 D HA -0.046 4.595 4.640 0.000 0.000 0.230 579 D C 0.763 177.060 176.300 -0.006 0.000 1.143 579 D CA 0.124 54.123 54.000 -0.001 0.000 0.834 579 D CB 0.090 40.898 40.800 0.014 0.000 0.944 579 D HN 0.351 nan 8.370 nan 0.000 0.504 580 K N 0.159 120.550 120.400 -0.015 0.000 2.603 580 K HA 0.196 4.516 4.320 0.000 0.000 0.195 580 K C -0.199 176.385 176.600 -0.027 0.000 1.213 580 K CA -0.432 55.845 56.287 -0.016 0.000 1.084 580 K CB 1.480 33.974 32.500 -0.010 0.000 0.981 580 K HN 0.034 nan 8.250 nan 0.000 0.577 581 I N 3.050 123.598 120.570 -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 0.384 38.346 38.000 -0.064 0.000 1.418 581 I HN -0.117 nan 8.210 nan 0.000 0.485 582 K N 6.426 126.799 120.400 -0.045 0.000 2.355 582 K HA 0.408 4.729 4.320 0.000 0.000 0.270 582 K C -0.335 176.236 176.600 -0.049 0.000 1.003 582 K CA -0.341 55.922 56.287 -0.040 0.000 0.957 582 K CB 1.196 33.676 32.500 -0.033 0.000 0.939 582 K HN 0.469 nan 8.250 nan 0.000 0.482 583 L N 2.617 123.816 121.223 -0.040 0.000 2.341 583 L HA 0.360 4.700 4.340 0.000 0.000 0.278 583 L C 0.120 176.972 176.870 -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 43.630 42.059 -0.034 0.000 1.259 583 L HN 0.566 nan 8.230 nan 0.000 0.418 584 N N 0.932 119.613 118.700 -0.031 0.000 2.384 584 N HA 0.667 5.407 4.740 0.000 0.000 0.301 584 N C -0.452 175.051 175.510 -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 40.483 38.487 -0.024 0.000 1.241 584 N HN 0.661 nan 8.380 nan 0.000 0.502 585 A N 0.851 123.667 122.820 -0.008 0.000 2.429 585 A HA 0.121 4.441 4.320 0.000 0.000 0.242 585 A C 0.590 178.177 177.584 0.004 0.000 1.088 585 A CA 0.343 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 4.132 4.320 0.000 0.000 0.309 586 K C 0.139 176.764 176.600 0.043 0.000 1.324 586 K CA 1.413 57.715 56.287 0.024 0.000 0.988 586 K CB -1.632 30.874 32.500 0.011 0.000 1.261 586 K HN 0.763 nan 8.250 nan 0.000 0.444 587 M N 1.632 121.257 119.600 0.042 0.000 2.211 587 M HA 0.120 4.600 4.480 0.000 0.000 0.356 587 M C -0.533 175.847 176.300 0.132 0.000 1.216 587 M CA 0.414 55.751 55.300 0.061 0.000 1.134 587 M CB 0.533 33.146 32.600 0.021 0.000 1.564 587 M HN 0.092 nan 8.290 nan 0.000 0.463 588 N N 5.463 124.301 118.700 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 52.657 53.050 0.395 0.000 0.880 588 N CB 1.908 40.781 38.487 0.642 0.000 1.239 588 N HN 0.516 nan 8.380 nan 0.000 0.484 589 I N 1.635 122.404 120.570 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 0.318 0.000 1.031 589 I CB 2.405 40.579 38.000 0.289 0.000 1.231 589 I HN 0.292 nan 8.210 nan 0.000 0.427 590 L N 6.841 127.989 121.223 -0.126 0.000 2.480 590 L HA 0.454 4.794 4.340 0.000 0.000 0.253 590 L C -0.942 175.759 176.870 -0.281 0.000 1.324 590 L CA -0.296 54.377 54.840 -0.279 0.000 0.916 590 L CB 0.494 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 4.070 124.443 120.570 -0.328 0.000 2.421 591 I HA 0.253 4.423 4.170 0.000 0.000 0.291 591 I C 0.644 176.744 176.117 -0.029 0.000 1.089 591 I CA 0.319 61.424 61.300 -0.326 0.000 1.354 591 I CB -0.101 37.572 38.000 -0.545 0.000 1.413 591 I HN 0.639 nan 8.210 nan 0.000 0.513 592 R N 3.655 124.191 120.500 0.060 0.000 2.854 592 R HA 0.494 4.834 4.340 0.000 0.000 0.271 592 R C -0.620 175.928 176.300 0.414 0.000 0.994 592 R CA -0.942 55.205 56.100 0.078 0.000 0.945 592 R CB 1.738 31.927 30.300 -0.185 0.000 1.194 592 R HN 0.367 nan 8.270 nan 0.000 0.476 593 D N 1.333 121.959 120.400 0.377 0.000 2.458 593 D HA -0.021 4.619 4.640 0.000 0.000 0.243 593 D C 0.171 176.653 176.300 0.304 0.000 1.146 593 D CA 0.363 54.506 54.000 0.237 0.000 0.877 593 D CB 1.332 42.252 40.800 0.201 0.000 1.176 593 D HN 0.616 nan 8.370 nan 0.000 0.461 594 K N 3.338 123.804 120.400 0.111 0.000 2.296 594 K HA -0.020 4.300 4.320 0.000 0.000 0.200 594 K C 1.920 178.563 176.600 0.071 0.000 1.048 594 K CA 0.266 56.635 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 -0.230 120.291 120.500 0.035 0.000 2.103 595 R HA -0.116 4.224 4.340 0.000 0.000 0.242 595 R C 0.326 176.434 176.300 -0.320 0.000 1.142 595 R CA 1.089 57.088 56.100 -0.169 0.000 0.960 595 R CB -0.205 29.905 30.300 -0.317 0.000 0.858 595 R HN 0.022 nan 8.270 nan 0.000 0.439 596 F N -0.908 118.904 119.950 -0.231 0.000 2.410 596 F HA 0.313 4.840 4.527 0.001 0.000 0.324 596 F C 0.810 176.312 175.800 -0.497 0.000 1.093 596 F CA -0.925 56.845 58.000 -0.383 0.000 1.028 596 F CB 0.368 39.114 39.000 -0.424 0.000 1.309 596 F HN -0.135 nan 8.300 nan 0.000 0.499 597 H N -0.838 118.045 119.070 -0.312 0.000 2.472 597 H HA 0.413 4.970 4.556 0.000 0.000 0.335 597 H C -1.313 173.769 175.328 -0.410 0.000 1.136 597 H CA -0.637 55.234 56.048 -0.295 0.000 1.264 597 H CB 1.238 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 0.754 121.152 120.300 0.163 0.000 2.570 598 Y HA 0.114 4.664 4.550 0.000 0.000 0.345 598 Y C 0.286 176.223 175.900 0.061 0.000 1.014 598 Y CA -1.083 57.072 58.100 0.092 0.000 1.063 598 Y CB 1.161 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 -0.244 120.293 120.400 0.228 0.000 2.541 599 D HA 0.286 4.926 4.640 0.000 0.000 0.276 599 D C 0.976 177.345 176.300 0.115 0.000 1.190 599 D CA -0.426 53.653 54.000 0.132 0.000 1.095 599 D CB 0.438 41.292 40.800 0.091 0.000 1.173 599 D HN 0.251 nan 8.370 nan 0.000 0.604 600 R N -0.678 119.872 120.500 0.082 0.000 2.083 600 R HA -0.018 4.323 4.340 0.000 0.000 0.237 600 R C 1.275 177.610 176.300 0.059 0.000 1.137 600 R CA 1.493 57.634 56.100 0.068 0.000 0.951 600 R CB -0.977 29.346 30.300 0.038 0.000 0.851 600 R HN 0.452 nan 8.270 nan 0.000 0.434 601 N N 1.137 119.864 118.700 0.046 0.000 2.421 601 N HA 0.014 4.754 4.740 0.000 0.000 0.201 601 N C -0.662 174.868 175.510 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 0.158 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 -0.882 174.580 175.510 -0.081 0.000 1.048 602 N CA 0.769 53.791 53.050 -0.045 0.000 0.714 602 N CB -1.269 37.157 38.487 -0.101 0.000 0.959 602 N HN 0.436 nan 8.380 nan 0.000 0.544 603 I N -0.107 120.507 120.570 0.073 0.000 2.577 603 I HA 0.471 4.641 4.170 0.000 0.000 0.305 603 I C 1.040 177.336 176.117 0.298 0.000 0.986 603 I CA -1.040 60.315 61.300 0.093 0.000 1.189 603 I CB 1.405 39.435 38.000 0.049 0.000 1.355 603 I HN 0.078 nan 8.210 nan 0.000 0.476 604 A N 4.375 127.326 122.820 0.218 0.000 2.491 604 A HA 0.379 4.699 4.320 0.000 0.000 0.261 604 A C 0.638 178.274 177.584 0.085 0.000 1.101 604 A CA -0.174 51.951 52.037 0.147 0.000 0.772 604 A CB 0.125 19.051 19.000 -0.124 0.000 1.043 604 A HN 0.645 nan 8.150 nan 0.000 0.501 605 V N 1.863 121.829 119.914 0.087 0.000 3.612 605 V HA 0.527 4.647 4.120 0.000 0.000 0.268 605 V C 0.941 177.075 176.094 0.067 0.000 1.365 605 V CA 0.488 62.834 62.300 0.076 0.000 1.044 605 V CB -0.389 31.486 31.823 0.087 0.000 0.820 605 V HN 1.667 nan 8.190 nan 0.000 0.444 606 G N -0.045 108.805 108.800 0.083 0.000 2.277 606 G HA2 0.562 4.522 3.960 0.000 0.000 0.272 606 G HA3 0.562 4.522 3.960 0.000 0.000 0.272 606 G C -0.747 174.060 174.900 -0.155 0.000 1.692 606 G CA -0.011 45.099 45.100 0.018 0.000 0.926 606 G HN 0.484 nan 8.290 nan 0.000 0.720 607 A N 1.300 123.965 122.820 -0.258 0.000 2.517 607 A HA 0.877 5.197 4.320 0.000 0.000 0.280 607 A C 0.252 177.534 177.584 -0.504 0.000 1.353 607 A CA -0.530 51.200 52.037 -0.511 0.000 0.907 607 A CB 0.480 19.076 19.000 -0.672 0.000 1.495 607 A HN 0.657 nan 8.150 nan 0.000 0.506 608 D N -0.228 119.906 120.400 -0.442 0.000 2.358 608 D HA 0.140 4.780 4.640 0.000 0.000 0.244 608 D C 0.926 177.108 176.300 -0.197 0.000 1.163 608 D CA -0.003 53.825 54.000 -0.286 0.000 0.945 608 D CB 0.627 41.311 40.800 -0.194 0.000 1.152 608 D HN 0.584 nan 8.370 nan 0.000 0.451 609 E N 0.444 120.563 120.200 -0.134 0.000 2.038 609 E HA -0.154 4.196 4.350 0.000 0.000 0.195 609 E C 1.935 178.487 176.600 -0.081 0.000 1.000 609 E CA 1.076 57.419 56.400 -0.095 0.000 0.803 609 E CB -0.080 29.576 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 62.925 63.200 -0.066 0.000 0.811 610 S HN 0.088 nan 8.310 nan 0.000 0.485 611 V N 0.446 120.296 119.914 -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 0.899 63.127 62.300 -0.119 0.000 1.052 611 V CB -0.738 30.938 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 0.077 0.000 1.038 612 V CB -0.911 30.924 31.823 0.019 0.000 0.646 612 V HN 0.537 nan 8.190 nan 0.000 0.447 613 K N -0.085 120.356 120.400 0.069 0.000 1.985 613 K HA -0.251 4.070 4.320 0.000 0.000 0.210 613 K C 2.222 178.909 176.600 0.144 0.000 1.047 613 K CA 1.719 58.057 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 1.052 121.297 120.200 0.076 0.000 2.253 614 E HA -0.219 4.131 4.350 0.000 0.000 0.202 614 E C 1.456 178.098 176.600 0.069 0.000 1.014 614 E CA 1.600 58.031 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 -1.113 121.773 122.820 0.111 0.000 2.132 615 A HA 0.021 4.341 4.320 0.000 0.000 0.213 615 A C 0.983 178.545 177.584 -0.036 0.000 1.154 615 A CA 0.755 52.810 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 0.324 nan 8.150 nan 0.000 0.469 616 H N -1.303 117.799 119.070 0.053 0.000 2.520 616 H HA 0.235 4.791 4.556 0.000 0.000 0.284 616 H C 1.250 176.616 175.328 0.064 0.000 1.037 616 H CA 0.019 56.104 56.048 0.061 0.000 1.168 616 H CB -0.016 29.797 29.762 0.085 0.000 1.497 616 H HN 0.388 nan 8.280 nan 0.000 0.547 617 R N 1.585 122.170 120.500 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 0.368 56.530 56.100 0.104 0.000 1.205 617 R CB -0.069 30.273 30.300 0.070 0.000 1.153 617 R HN 0.348 nan 8.270 nan 0.000 0.512 618 E N 0.291 120.534 120.200 0.073 0.000 2.373 618 E HA 0.164 4.514 4.350 0.000 0.000 0.251 618 E C -1.401 175.226 176.600 0.045 0.000 0.923 618 E CA -0.539 55.889 56.400 0.047 0.000 0.798 618 E CB 2.254 31.965 29.700 0.019 0.000 1.303 618 E HN -0.022 nan 8.360 nan 0.000 0.412 619 V N 4.806 124.759 119.914 0.064 0.000 2.472 619 V HA 0.252 4.372 4.120 0.000 0.000 0.290 619 V C 0.706 176.821 176.094 0.034 0.000 1.037 619 V CA -0.342 61.991 62.300 0.055 0.000 0.908 619 V CB 1.338 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 1.929 122.506 120.570 0.013 0.000 3.345 620 I HA 0.237 4.407 4.170 0.000 0.000 0.258 620 I C 0.676 176.801 176.117 0.013 0.000 1.134 620 I CA 0.841 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 1.357 120.064 118.700 0.013 0.000 2.399 621 N HA 0.228 4.968 4.740 0.000 0.000 0.284 621 N C -1.404 174.134 175.510 0.047 0.000 1.025 621 N CA 0.107 53.172 53.050 0.026 0.000 0.885 621 N CB 2.027 40.520 38.487 0.010 0.000 1.339 621 N HN -0.126 nan 8.380 nan 0.000 0.487 622 S N 1.382 117.125 115.700 0.072 0.000 2.438 622 S HA 0.504 4.974 4.470 0.000 0.000 0.316 622 S C -0.378 174.295 174.600 0.122 0.000 1.084 622 S CA -0.530 57.738 58.200 0.113 0.000 1.107 622 S CB 1.216 64.512 63.200 0.159 0.000 0.981 622 S HN 0.570 nan 8.310 nan 0.000 0.466 623 S N 1.051 116.848 115.700 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 -0.446 57.850 58.200 0.161 0.000 0.837 623 S CB 1.242 64.528 63.200 0.144 0.000 1.138 623 S HN 0.717 nan 8.310 nan 0.000 0.478 624 T N -0.331 114.323 114.554 0.167 0.000 3.252 624 T HA 0.305 4.655 4.350 0.000 0.000 0.250 624 T C 0.698 175.547 174.700 0.250 0.000 1.123 624 T CA 0.481 62.671 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 0.281 120.660 120.200 0.299 0.000 2.256 625 E HA 0.449 4.800 4.350 0.000 0.000 0.198 625 E C 1.128 177.846 176.600 0.197 0.000 0.908 625 E CA 0.111 56.669 56.400 0.263 0.000 0.915 625 E CB 0.708 30.510 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 43.863 45.100 -0.665 0.000 0.811 626 G HN -0.024 nan 8.290 nan 0.000 0.482 627 L N 0.038 120.918 121.223 -0.572 0.000 2.408 627 L HA 0.638 4.978 4.340 0.000 0.000 0.268 627 L C -1.306 175.510 176.870 -0.090 0.000 0.986 627 L CA -0.881 53.770 54.840 -0.315 0.000 0.820 627 L CB 2.266 43.997 42.059 -0.547 0.000 1.303 627 L HN 0.451 nan 8.230 nan 0.000 0.411 628 L N 4.437 125.678 121.223 0.030 0.000 2.325 628 L HA 0.711 5.051 4.340 0.000 0.000 0.281 628 L C -1.251 175.613 176.870 -0.009 0.000 1.004 628 L CA -0.102 54.801 54.840 0.104 0.000 0.823 628 L CB 1.327 43.429 42.059 0.071 0.000 1.236 628 L HN 0.359 nan 8.230 nan 0.000 0.415 629 L N 3.560 124.774 121.223 -0.014 0.000 2.303 629 L HA 0.563 4.903 4.340 0.000 0.000 0.256 629 L C 0.079 176.935 176.870 -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 43.463 42.059 -0.058 0.000 1.403 629 L HN 0.466 nan 8.230 nan 0.000 0.419 630 N N 0.314 118.996 118.700 -0.029 0.000 2.714 630 N HA 0.397 5.137 4.740 0.000 0.000 0.298 630 N C -0.638 174.840 175.510 -0.053 0.000 1.298 630 N CA -0.124 52.909 53.050 -0.029 0.000 1.007 630 N CB -0.248 38.228 38.487 -0.017 0.000 1.318 630 N HN 0.502 nan 8.380 nan 0.000 0.516 631 I N 0.189 120.708 120.570 -0.085 0.000 2.775 631 I HA -0.109 4.061 4.170 0.000 0.000 0.290 631 I C 0.647 176.716 176.117 -0.081 0.000 1.203 631 I CA 0.072 61.280 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 0.303 nan 8.210 nan 0.000 0.579 632 D N 6.995 127.349 120.400 -0.077 0.000 2.412 632 D HA -0.030 4.610 4.640 0.000 0.000 0.257 632 D C 1.166 177.471 176.300 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 3.274 123.682 120.400 0.014 0.000 2.107 633 K HA -0.236 4.084 4.320 0.000 0.000 0.211 633 K C 1.041 177.664 176.600 0.038 0.000 1.049 633 K CA 1.563 57.864 56.287 0.023 0.000 0.927 633 K CB -0.456 32.056 32.500 0.020 0.000 0.714 633 K HN 0.522 nan 8.250 nan 0.000 0.452 634 D N 1.078 121.512 120.400 0.057 0.000 2.081 634 D HA -0.099 4.541 4.640 0.000 0.000 0.194 634 D C 2.103 178.490 176.300 0.145 0.000 0.986 634 D CA 1.065 55.114 54.000 0.082 0.000 0.837 634 D CB -0.209 40.673 40.800 0.137 0.000 0.985 634 D HN -0.002 nan 8.370 nan 0.000 0.448 635 I N 1.423 122.125 120.570 0.220 0.000 2.091 635 I HA -0.326 3.844 4.170 0.000 0.000 0.240 635 I C 2.418 178.635 176.117 0.167 0.000 1.046 635 I CA 1.492 62.947 61.300 0.259 0.000 1.306 635 I CB -1.503 36.576 38.000 0.131 0.000 1.018 635 I HN 0.241 nan 8.210 nan 0.000 0.404 636 R N 2.061 122.618 120.500 0.096 0.000 2.204 636 R HA -0.218 4.122 4.340 0.000 0.000 0.253 636 R C 1.734 178.067 176.300 0.056 0.000 1.172 636 R CA 1.765 57.910 56.100 0.074 0.000 0.994 636 R CB -0.709 29.624 30.300 0.054 0.000 0.874 636 R HN 0.405 nan 8.270 nan 0.000 0.462 637 K N 1.184 121.619 120.400 0.057 0.000 2.555 637 K HA 0.025 4.345 4.320 0.000 0.000 0.193 637 K C 1.656 178.276 176.600 0.032 0.000 1.032 637 K CA 1.118 57.423 56.287 0.030 0.000 1.004 637 K CB 0.010 32.512 32.500 0.003 0.000 0.804 637 K HN 0.564 nan 8.250 nan 0.000 0.496 638 I N -2.291 118.320 120.570 0.068 0.000 3.974 638 I HA 0.177 4.347 4.170 0.000 0.000 0.334 638 I C -0.781 175.356 176.117 0.034 0.000 1.437 638 I CA -0.366 60.977 61.300 0.072 0.000 1.113 638 I CB 0.488 38.588 38.000 0.166 0.000 1.063 638 I HN -0.190 nan 8.210 nan 0.000 0.400 639 L N 1.428 122.652 121.223 0.002 0.000 2.319 639 L HA 0.360 4.700 4.340 0.000 0.000 0.281 639 L C 1.448 178.267 176.870 -0.086 0.000 1.005 639 L CA 0.094 54.893 54.840 -0.068 0.000 0.828 639 L CB 1.197 43.173 42.059 -0.139 0.000 1.227 639 L HN 0.163 nan 8.230 nan 0.000 0.415 640 S N 2.710 118.374 115.700 -0.060 0.000 2.356 640 S HA 0.089 4.559 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 1.287 59.485 58.200 -0.003 0.000 1.005 640 S CB 0.301 63.518 63.200 0.028 0.000 0.867 640 S HN 0.927 nan 8.310 nan 0.000 0.449 641 G N -1.652 107.079 108.800 -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 0.199 nan 8.290 nan 0.000 0.482 642 Y N -1.040 119.317 120.300 0.094 0.000 2.570 642 Y HA 0.781 5.331 4.550 0.000 0.000 0.345 642 Y C 0.236 176.198 175.900 0.105 0.000 1.014 642 Y CA -0.899 57.260 58.100 0.098 0.000 1.063 642 Y CB 2.341 40.842 38.460 0.069 0.000 1.272 642 Y HN 0.390 nan 8.280 nan 0.000 0.477 643 I N 2.194 122.954 120.570 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 -0.988 60.429 61.300 0.196 0.000 1.078 643 I CB 1.777 39.930 38.000 0.255 0.000 1.249 643 I HN 0.187 nan 8.210 nan 0.000 0.429 644 V N 6.114 126.062 119.914 0.057 0.000 2.350 644 V HA 0.386 4.506 4.120 0.000 0.000 0.285 644 V C -0.159 175.884 176.094 -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 5.427 125.523 120.200 -0.174 0.000 2.404 645 E HA 0.830 5.180 4.350 0.000 0.000 0.264 645 E C -1.302 175.214 176.600 -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 -0.788 175.241 176.117 -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 5.749 125.854 120.200 -0.159 0.000 2.174 647 E HA 0.135 4.485 4.350 0.000 0.000 0.282 647 E C -0.824 175.572 176.600 -0.340 0.000 0.992 647 E CA -0.579 55.711 56.400 -0.183 0.000 0.803 647 E CB 1.324 30.966 29.700 -0.098 0.000 1.090 647 E HN 0.495 nan 8.360 nan 0.000 0.396 648 D N 1.926 122.074 120.400 -0.420 0.000 2.371 648 D HA -0.049 4.591 4.640 0.000 0.000 0.242 648 D C 1.022 177.170 176.300 -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 -1.144 113.348 114.554 -0.103 0.000 3.025 649 T HA -0.140 4.210 4.350 0.000 0.000 0.270 649 T C 1.364 176.059 174.700 -0.007 0.000 1.126 649 T CA 1.159 63.272 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 0.994 121.173 120.200 -0.036 0.000 2.372 650 E HA 0.341 4.692 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 0.341 56.725 56.400 -0.026 0.000 0.944 650 E CB 0.404 30.093 29.700 -0.018 0.000 0.937 650 E HN 0.579 nan 8.360 nan 0.000 0.495 651 G N 1.679 110.440 108.800 -0.065 0.000 2.327 651 G HA2 0.026 3.987 3.960 0.000 0.000 0.234 651 G HA3 0.026 3.987 3.960 0.000 0.000 0.234 651 G C -0.837 174.024 174.900 -0.065 0.000 1.884 651 G CA -0.524 44.542 45.100 -0.058 0.000 1.132 651 G HN 0.065 nan 8.290 nan 0.000 0.633 652 L N 0.480 121.642 121.223 -0.101 0.000 2.313 652 L HA 0.776 5.116 4.340 0.000 0.000 0.268 652 L C -0.063 176.764 176.870 -0.072 0.000 1.010 652 L CA -1.201 53.585 54.840 -0.091 0.000 0.814 652 L CB 1.894 43.873 42.059 -0.133 0.000 1.304 652 L HN 0.037 nan 8.230 nan 0.000 0.441 653 K N 1.954 122.328 120.400 -0.044 0.000 2.753 653 K HA 0.293 4.614 4.320 0.000 0.000 0.185 653 K C -1.124 175.467 176.600 -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 33.874 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 -0.819 175.774 176.600 -0.012 0.000 0.954 654 E CA -0.612 55.779 56.400 -0.014 0.000 0.779 654 E CB 1.233 30.926 29.700 -0.011 0.000 1.093 654 E HN 0.015 nan 8.360 nan 0.000 0.401 655 V N 6.537 126.453 119.914 0.003 0.000 2.398 655 V HA 0.115 4.235 4.120 0.000 0.000 0.286 655 V C 1.410 177.510 176.094 0.010 0.000 1.026 655 V CA -0.595 61.708 62.300 0.004 0.000 0.868 655 V CB 1.168 33.005 31.823 0.023 0.000 0.982 655 V HN 0.781 nan 8.190 nan 0.000 0.443 656 I N 3.450 124.028 120.570 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 1.426 62.747 61.300 0.035 0.000 1.320 656 I CB -0.599 37.432 38.000 0.052 0.000 1.047 656 I HN 0.859 nan 8.210 nan 0.000 0.397 657 N N 2.250 120.973 118.700 0.038 0.000 2.663 657 N HA -0.008 4.732 4.740 0.000 0.000 0.250 657 N C -0.813 174.664 175.510 -0.056 0.000 1.129 657 N CA 0.035 53.068 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 0.189 nan 8.380 nan 0.000 0.512 658 D N 1.855 122.220 120.400 -0.059 0.000 2.781 658 D HA 0.261 4.901 4.640 0.000 0.000 0.254 658 D C -0.667 175.591 176.300 -0.070 0.000 1.213 658 D CA -0.274 53.703 54.000 -0.039 0.000 0.994 658 D CB 0.196 40.990 40.800 -0.011 0.000 1.019 658 D HN 0.365 nan 8.370 nan 0.000 0.514 659 R N 0.669 121.098 120.500 -0.119 0.000 2.629 659 R HA 0.095 4.435 4.340 0.000 0.000 0.266 659 R C 0.287 176.495 176.300 -0.154 0.000 1.051 659 R CA -0.825 55.174 56.100 -0.168 0.000 0.895 659 R CB 0.654 30.769 30.300 -0.307 0.000 1.246 659 R HN 0.225 nan 8.270 nan 0.000 0.459 660 Y N 0.462 120.740 120.300 -0.037 0.000 2.241 660 Y HA -0.164 4.386 4.550 0.000 0.000 0.286 660 Y C 0.816 176.697 175.900 -0.031 0.000 1.166 660 Y CA 1.910 60.010 58.100 0.001 0.000 1.203 660 Y CB -0.356 38.124 38.460 0.032 0.000 0.977 660 Y HN 0.618 nan 8.280 nan 0.000 0.529 661 D N -0.686 119.325 120.400 -0.648 0.000 2.427 661 D HA 0.119 4.759 4.640 0.000 0.000 0.224 661 D C 0.490 176.489 176.300 -0.501 0.000 1.157 661 D CA 0.129 53.798 54.000 -0.552 0.000 0.828 661 D CB -0.508 39.889 40.800 -0.671 0.000 0.974 661 D HN 0.482 nan 8.370 nan 0.000 0.498 662 M N 0.423 119.712 119.600 -0.517 0.000 2.778 662 M HA 0.300 4.780 4.480 0.000 0.000 0.359 662 M C 0.520 176.599 176.300 -0.367 0.000 1.216 662 M CA -0.084 54.678 55.300 -0.896 0.000 0.935 662 M CB 0.691 32.696 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 1.438 178.385 176.870 0.127 0.000 1.084 663 L CA 0.144 55.012 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 -0.050 4.691 4.740 0.000 0.000 0.292 664 N C 0.474 176.103 175.510 0.198 0.000 1.302 664 N CA 0.457 53.602 53.050 0.158 0.000 1.007 664 N CB 0.601 39.166 38.487 0.130 0.000 1.408 664 N HN 0.494 nan 8.380 nan 0.000 0.487 665 I N -0.126 120.530 120.570 0.143 0.000 4.866 665 I HA 0.162 4.332 4.170 0.000 0.000 0.325 665 I C 0.195 176.310 176.117 -0.003 0.000 1.240 665 I CA -0.459 60.878 61.300 0.063 0.000 1.355 665 I CB -0.293 37.759 38.000 0.088 0.000 1.395 665 I HN 0.230 nan 8.210 nan 0.000 0.479 666 S N 2.765 118.535 115.700 0.117 0.000 2.457 666 S HA 0.399 4.869 4.470 0.000 0.000 0.294 666 S C 0.122 174.756 174.600 0.058 0.000 1.201 666 S CA -0.392 57.876 58.200 0.113 0.000 1.112 666 S CB 0.100 63.514 63.200 0.357 0.000 1.018 666 S HN 0.365 nan 8.310 nan 0.000 0.511 667 S N 2.680 118.392 115.700 0.021 0.000 2.690 667 S HA 0.645 5.115 4.470 0.000 0.000 0.291 667 S C -0.626 174.034 174.600 0.101 0.000 1.138 667 S CA -0.830 57.408 58.200 0.063 0.000 1.013 667 S CB 1.076 64.326 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 -0.211 176.685 176.870 0.044 0.000 1.005 668 L CA -0.263 54.615 54.840 0.065 0.000 0.828 668 L CB 0.847 42.931 42.059 0.042 0.000 1.227 668 L HN 0.557 nan 8.230 nan 0.000 0.415 669 R N 2.140 122.662 120.500 0.036 0.000 2.594 669 R HA 0.123 4.463 4.340 0.000 0.000 0.272 669 R C 0.738 177.032 176.300 -0.012 0.000 1.074 669 R CA -0.004 56.093 56.100 -0.006 0.000 1.105 669 R CB 0.747 31.019 30.300 -0.046 0.000 1.008 669 R HN 0.718 nan 8.270 nan 0.000 0.472 670 Q N 0.906 120.693 119.800 -0.022 0.000 2.488 670 Q HA -0.117 4.223 4.340 0.000 0.000 0.211 670 Q C 0.354 176.340 176.000 -0.023 0.000 0.967 670 Q CA 1.751 57.542 55.803 -0.020 0.000 0.926 670 Q CB 0.015 28.738 28.738 -0.024 0.000 0.992 670 Q HN 0.689 nan 8.270 nan 0.000 0.506 671 D N -0.626 119.756 120.400 -0.030 0.000 2.363 671 D HA 0.097 4.738 4.640 0.000 0.000 0.226 671 D C 0.994 177.281 176.300 -0.023 0.000 1.020 671 D CA 0.610 54.592 54.000 -0.031 0.000 0.892 671 D CB -0.151 40.622 40.800 -0.045 0.000 0.900 671 D HN 0.374 nan 8.370 nan 0.000 0.531 672 G N -0.135 108.656 108.800 -0.016 0.000 2.142 672 G HA2 -0.257 3.704 3.960 0.000 0.000 0.225 672 G HA3 -0.257 3.704 3.960 0.000 0.000 0.225 672 G C -0.258 174.637 174.900 -0.008 0.000 1.015 672 G CA -0.110 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 0.516 120.912 120.400 -0.006 0.000 2.507 673 K HA 0.496 4.816 4.320 0.000 0.000 0.251 673 K C -0.122 176.495 176.600 0.029 0.000 0.943 673 K CA -0.733 55.554 56.287 -0.000 0.000 0.794 673 K CB 1.783 34.274 32.500 -0.014 0.000 1.188 673 K HN 0.086 nan 8.250 nan 0.000 0.428 674 T N 2.471 117.046 114.554 0.035 0.000 2.916 674 T HA 0.143 4.494 4.350 0.000 0.000 0.303 674 T C -0.737 174.038 174.700 0.124 0.000 1.025 674 T CA 0.259 62.400 62.100 0.069 0.000 1.142 674 T CB 0.008 68.906 68.868 0.051 0.000 0.947 674 T HN 0.299 nan 8.240 nan 0.000 0.544 675 F N 4.118 124.032 119.950 -0.060 0.000 2.518 675 F HA 0.608 5.135 4.527 0.000 0.000 0.323 675 F C -0.928 174.793 175.800 -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 4.017 124.101 120.570 -0.809 0.000 2.566 676 I HA 0.345 4.515 4.170 0.000 0.000 0.303 676 I C -1.074 174.210 176.117 -1.388 0.000 0.983 676 I CA -0.655 60.120 61.300 -0.876 0.000 1.235 676 I CB 1.755 39.286 38.000 -0.783 0.000 1.386 676 I HN 0.513 nan 8.210 nan 0.000 0.494 677 D N 2.730 122.559 120.400 -0.953 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 -0.510 0.000 1.261 677 D HN 0.240 nan 8.370 nan 0.000 0.567 678 F N 2.259 122.123 119.950 -0.143 0.000 2.206 678 F HA 0.068 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 -0.337 38.644 39.000 -0.032 0.000 1.028 678 F HN 0.318 nan 8.300 nan 0.000 0.492 679 K N 0.793 121.264 120.400 0.118 0.000 2.074 679 K HA -0.267 4.054 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 0.221 nan 8.250 nan 0.000 0.444 680 K N 0.270 120.605 120.400 -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 1.485 57.605 56.287 -0.278 0.000 0.929 680 K CB -0.000 32.244 32.500 -0.426 0.000 0.720 680 K HN 0.125 nan 8.250 nan 0.000 0.453 681 Y N -0.395 119.915 120.300 0.017 0.000 2.557 681 Y HA 0.234 4.784 4.550 0.000 0.000 0.352 681 Y C -0.206 175.711 175.900 0.029 0.000 0.918 681 Y CA -0.700 57.410 58.100 0.015 0.000 1.232 681 Y CB 0.514 38.981 38.460 0.011 0.000 1.235 681 Y HN 0.074 nan 8.280 nan 0.000 0.596 682 N N 0.487 119.271 118.700 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 40.225 40.800 0.022 0.000 1.045 683 D HN 0.594 nan 8.370 nan 0.000 0.426 684 K N -2.288 118.118 120.400 0.009 0.000 3.553 684 K HA -0.257 4.063 4.320 0.000 0.000 0.280 684 K C 0.788 177.404 176.600 0.027 0.000 1.061 684 K CA 1.486 57.778 56.287 0.008 0.000 1.101 684 K CB -0.838 31.664 32.500 0.004 0.000 1.421 684 K HN 0.418 nan 8.250 nan 0.000 0.440 685 L N 2.525 123.768 121.223 0.034 0.000 2.350 685 L HA 0.302 4.642 4.340 0.000 0.000 0.275 685 L C -1.589 175.324 176.870 0.072 0.000 1.099 685 L CA -2.210 52.658 54.840 0.046 0.000 0.808 685 L CB 0.443 42.523 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 0.651 32.418 31.700 0.111 0.000 1.064 687 L N -0.974 120.308 121.223 0.098 0.000 2.456 687 L HA 0.003 4.343 4.340 0.000 0.000 0.266 687 L C 0.680 177.632 176.870 0.136 0.000 1.258 687 L CA 0.277 55.149 54.840 0.053 0.000 0.823 687 L CB -0.490 41.510 42.059 -0.098 0.000 1.100 687 L HN 0.399 nan 8.230 nan 0.000 0.531 688 Y N 1.362 121.651 120.300 -0.018 0.000 2.447 688 Y HA 0.434 4.984 4.550 0.000 0.000 0.325 688 Y C -0.291 175.613 175.900 0.007 0.000 0.976 688 Y CA -0.926 57.175 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 0.270 nan 8.280 nan 0.000 0.486 689 I N 5.580 125.943 120.570 -0.344 0.000 2.241 689 I HA 0.057 4.227 4.170 0.000 0.000 0.294 689 I C 1.364 177.103 176.117 -0.631 0.000 1.145 689 I CA 0.040 61.123 61.300 -0.362 0.000 1.261 689 I CB 0.748 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 4.529 119.778 115.700 -0.751 0.000 2.400 690 S HA -0.128 4.343 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 1.329 59.134 58.200 -0.659 0.000 0.993 690 S CB -0.026 63.038 63.200 -0.227 0.000 0.808 690 S HN 0.727 nan 8.310 nan 0.000 0.478 691 N N -0.258 117.953 118.700 -0.815 0.000 2.549 691 N HA 0.255 4.995 4.740 0.000 0.000 0.290 691 N C -2.983 172.194 175.510 -0.555 0.000 1.122 691 N CA -1.497 51.070 53.050 -0.806 0.000 0.885 691 N CB 2.021 39.734 38.487 -1.290 0.000 1.455 691 N HN -0.013 nan 8.380 nan 0.000 0.521 692 P HA 0.047 nan 4.420 nan 0.000 0.274 692 P C -0.325 177.000 177.300 0.041 0.000 1.370 692 P CA 0.602 63.648 63.100 -0.090 0.000 0.760 692 P CB -0.020 31.647 31.700 -0.054 0.000 1.308 693 N N -2.173 116.503 118.700 -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 52.868 53.050 0.111 0.000 0.896 693 N CB 0.085 38.576 38.487 0.005 0.000 1.064 693 N HN 0.230 nan 8.380 nan 0.000 0.518 694 Y N 1.110 121.417 120.300 0.013 0.000 2.219 694 Y HA 0.208 4.758 4.550 0.000 0.000 0.375 694 Y C 0.559 176.436 175.900 -0.039 0.000 1.333 694 Y CA -0.505 57.581 58.100 -0.024 0.000 1.799 694 Y CB 0.650 39.075 38.460 -0.058 0.000 1.611 694 Y HN -0.359 nan 8.280 nan 0.000 0.635 695 K N 0.747 121.202 120.400 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 -0.064 0.000 0.934 695 K CA -0.692 55.581 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 3.926 123.779 119.914 -0.103 0.000 2.318 696 V HA 0.186 4.306 4.120 0.000 0.000 0.271 696 V C -0.422 175.591 176.094 -0.136 0.000 1.030 696 V CA -0.896 61.328 62.300 -0.126 0.000 0.844 696 V CB 0.670 32.422 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 5.390 4.740 0.000 0.000 0.295 697 N C -0.797 174.504 175.510 -0.347 0.000 1.076 697 N CA -0.272 52.610 53.050 -0.280 0.000 0.919 697 N CB 2.442 40.684 38.487 -0.408 0.000 1.176 697 N HN 0.364 nan 8.380 nan 0.000 0.487 698 V N 2.744 122.493 119.914 -0.275 0.000 2.638 698 V HA 0.442 4.562 4.120 0.000 0.000 0.306 698 V C -1.188 174.853 176.094 -0.088 0.000 1.052 698 V CA -0.718 61.498 62.300 -0.140 0.000 0.885 698 V CB 1.049 32.926 31.823 0.091 0.000 0.999 698 V HN 0.471 nan 8.190 nan 0.000 0.424 699 Y N 1.728 122.136 120.300 0.179 0.000 2.598 699 Y HA 0.868 5.418 4.550 0.000 0.000 0.340 699 Y C 0.372 176.480 175.900 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 0.176 0.000 0.801 700 A CB 0.970 20.047 19.000 0.128 0.000 1.234 700 A HN 0.483 nan 8.150 nan 0.000 0.469 701 V N 2.638 122.519 119.914 -0.055 0.000 2.349 701 V HA 0.360 4.480 4.120 0.000 0.000 0.284 701 V C 0.537 176.606 176.094 -0.041 0.000 1.014 701 V CA -0.325 61.963 62.300 -0.019 0.000 0.826 701 V CB 1.082 32.917 31.823 0.020 0.000 1.009 701 V HN 1.081 nan 8.190 nan 0.000 0.431 702 T N 1.463 116.000 114.554 -0.028 0.000 2.932 702 T HA 0.165 4.515 4.350 0.000 0.000 0.312 702 T C 1.143 175.835 174.700 -0.014 0.000 1.071 702 T CA -0.317 61.770 62.100 -0.021 0.000 1.128 702 T CB 0.967 69.823 68.868 -0.021 0.000 0.984 702 T HN 0.608 nan 8.240 nan 0.000 0.549 703 K N 1.123 121.518 120.400 -0.008 0.000 2.113 703 K HA -0.197 4.124 4.320 0.000 0.000 0.208 703 K C 2.403 178.994 176.600 -0.015 0.000 1.047 703 K CA 2.066 58.343 56.287 -0.017 0.000 0.928 703 K CB -0.143 32.352 32.500 -0.008 0.000 0.716 703 K HN 0.936 nan 8.250 nan 0.000 0.446 704 E N 0.263 120.467 120.200 0.007 0.000 2.268 704 E HA -0.133 4.217 4.350 0.000 0.000 0.195 704 E C 1.303 177.906 176.600 0.004 0.000 0.995 704 E CA 0.930 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 -0.007 0.000 1.076 705 N CA 0.541 53.589 53.050 -0.005 0.000 0.889 705 N CB 0.588 39.071 38.487 -0.006 0.000 1.040 705 N HN 0.121 nan 8.380 nan 0.000 0.463 706 T N 1.609 116.157 114.554 -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 1.909 122.477 120.570 -0.003 0.000 2.982 707 I HA 0.580 4.750 4.170 0.000 0.000 0.312 707 I C 0.168 176.243 176.117 -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 -0.729 119.717 120.570 -0.206 0.000 4.439 708 I HA 0.501 4.671 4.170 0.000 0.000 0.331 708 I C -0.358 175.383 176.117 -0.627 0.000 1.345 708 I CA -0.217 60.955 61.300 -0.214 0.000 1.193 708 I CB -0.879 36.992 38.000 -0.214 0.000 1.221 708 I HN 0.641 nan 8.210 nan 0.000 0.429 709 N N 0.221 118.459 118.700 -0.771 0.000 2.494 709 N HA 0.608 5.348 4.740 0.000 0.000 0.270 709 N C -2.890 172.248 175.510 -0.620 0.000 1.285 709 N CA -1.230 51.307 53.050 -0.854 0.000 0.812 709 N CB 1.689 39.921 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 -0.431 176.815 177.300 -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 1.428 117.102 115.700 -0.043 0.000 2.641 711 S HA -0.033 4.437 4.470 0.000 0.000 0.251 711 S C 1.555 176.137 174.600 -0.030 0.000 1.332 711 S CA -0.504 57.673 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 1.571 121.756 120.200 -0.025 0.000 2.113 712 E HA -0.263 4.087 4.350 0.000 0.000 0.210 712 E C 1.611 178.205 176.600 -0.009 0.000 1.040 712 E CA 2.247 58.636 56.400 -0.018 0.000 0.847 712 E CB -0.847 28.845 29.700 -0.014 0.000 0.755 712 E HN 0.718 nan 8.360 nan 0.000 0.459 713 N N -0.496 118.203 118.700 -0.002 0.000 2.132 713 N HA -0.006 4.734 4.740 0.000 0.000 0.188 713 N C 1.376 176.894 175.510 0.012 0.000 1.069 713 N CA 1.457 54.510 53.050 0.006 0.000 0.887 713 N CB -0.558 37.934 38.487 0.008 0.000 1.059 713 N HN 0.179 nan 8.380 nan 0.000 0.453 714 G N -1.828 106.984 108.800 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 -1.325 173.605 174.900 0.049 0.000 0.800 714 G CA -0.438 44.683 45.100 0.035 0.000 0.754 714 G HN 0.161 nan 8.290 nan 0.000 0.308 715 D N 2.462 122.887 120.400 0.042 0.000 2.429 715 D HA 0.163 4.803 4.640 0.000 0.000 0.253 715 D C 1.530 177.886 176.300 0.093 0.000 1.294 715 D CA 0.501 54.531 54.000 0.051 0.000 1.063 715 D CB 0.871 41.693 40.800 0.035 0.000 1.096 715 D HN 0.317 nan 8.370 nan 0.000 0.516 716 T N -1.480 113.139 114.554 0.108 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 -0.729 61.472 62.100 0.169 0.000 0.926 716 T CB -0.437 68.497 68.868 0.111 0.000 1.089 716 T HN 0.134 nan 8.240 nan 0.000 0.604 717 S N -0.179 115.571 115.700 0.084 0.000 2.600 717 S HA 0.484 4.954 4.470 0.000 0.000 0.300 717 S C 0.664 175.303 174.600 0.066 0.000 1.087 717 S CA -0.493 57.736 58.200 0.049 0.000 0.965 717 S CB 1.460 64.680 63.200 0.033 0.000 1.089 717 S HN 0.379 nan 8.310 nan 0.000 0.496 718 T N -0.591 113.994 114.554 0.053 0.000 3.658 718 T HA 0.068 4.418 4.350 0.000 0.000 0.250 718 T C 0.920 175.656 174.700 0.060 0.000 1.060 718 T CA 0.285 62.426 62.100 0.067 0.000 0.962 718 T CB -1.106 67.806 68.868 0.073 0.000 1.075 718 T HN 0.634 nan 8.240 nan 0.000 0.610 719 N N 2.411 121.140 118.700 0.049 0.000 2.048 719 N HA 0.041 4.781 4.740 0.000 0.000 0.193 719 N C 1.476 177.003 175.510 0.028 0.000 1.061 719 N CA 1.412 54.483 53.050 0.036 0.000 0.849 719 N CB -0.764 37.741 38.487 0.029 0.000 1.044 719 N HN 0.489 nan 8.380 nan 0.000 0.429 720 G N 0.451 109.265 108.800 0.024 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 -0.590 174.319 174.900 0.014 0.000 0.829 720 G CA -0.204 44.904 45.100 0.013 0.000 1.983 720 G HN 0.309 nan 8.290 nan 0.000 0.616 721 I N -0.246 120.332 120.570 0.015 0.000 2.647 721 I HA 0.297 4.467 4.170 0.000 0.000 0.295 721 I C -0.106 176.005 176.117 -0.010 0.000 1.078 721 I CA -0.976 60.332 61.300 0.014 0.000 1.048 721 I CB 3.066 41.091 38.000 0.041 0.000 1.239 721 I HN 0.042 nan 8.210 nan 0.000 0.421 722 K N 6.789 127.178 120.400 -0.018 0.000 2.222 722 K HA 0.201 4.521 4.320 0.000 0.000 0.243 722 K C 0.008 176.573 176.600 -0.058 0.000 1.160 722 K CA -0.465 55.797 56.287 -0.043 0.000 1.090 722 K CB 0.163 32.643 32.500 -0.033 0.000 1.694 722 K HN 0.445 nan 8.250 nan 0.000 0.361 723 K N 2.091 122.436 120.400 -0.092 0.000 2.136 723 K HA 0.293 4.613 4.320 0.000 0.000 0.237 723 K C -0.091 176.386 176.600 -0.205 0.000 1.048 723 K CA -0.395 55.822 56.287 -0.117 0.000 0.880 723 K CB 0.779 33.189 32.500 -0.150 0.000 1.105 723 K HN 0.204 nan 8.250 nan 0.000 0.507 724 I N 0.727 121.197 120.570 -0.166 0.000 2.619 724 I HA 0.160 4.330 4.170 0.000 0.000 0.292 724 I C -0.536 175.558 176.117 -0.037 0.000 1.100 724 I CA -1.091 60.126 61.300 -0.138 0.000 1.043 724 I CB 2.194 40.163 38.000 -0.053 0.000 1.239 724 I HN 0.536 nan 8.210 nan 0.000 0.420 725 L N 6.099 127.290 121.223 -0.054 0.000 2.600 725 L HA 0.118 4.458 4.340 0.000 0.000 0.278 725 L C 0.207 177.164 176.870 0.145 0.000 1.139 725 L CA 0.396 55.338 54.840 0.169 0.000 0.933 725 L CB 0.256 42.362 42.059 0.078 0.000 1.266 725 L HN 0.620 nan 8.230 nan 0.000 0.471 726 I N 5.341 126.039 120.570 0.212 0.000 3.039 726 I HA 0.184 4.354 4.170 0.000 0.000 0.270 726 I C 0.040 176.273 176.117 0.192 0.000 1.150 726 I CA 0.644 61.979 61.300 0.058 0.000 1.448 726 I CB 0.045 38.004 38.000 -0.068 0.000 1.197 726 I HN 0.394 nan 8.210 nan 0.000 0.450 727 F N -0.208 119.743 119.950 0.002 0.000 2.565 727 F HA 0.657 5.184 4.527 0.000 0.000 0.313 727 F C -0.137 175.648 175.800 -0.025 0.000 1.091 727 F CA -1.123 56.867 58.000 -0.017 0.000 0.915 727 F CB 1.902 40.880 39.000 -0.036 0.000 1.208 727 F HN -0.305 nan 8.300 nan 0.000 0.453 728 S N 5.510 120.877 115.700 -0.555 0.000 2.689 728 S HA 0.376 4.846 4.470 0.000 0.000 0.151 728 S C -1.638 172.647 174.600 -0.524 0.000 1.155 728 S CA -0.692 57.264 58.200 -0.406 0.000 1.144 728 S CB -0.228 62.876 63.200 -0.160 0.000 1.526 728 S HN 0.522 nan 8.310 nan 0.000 0.419 729 K N 2.283 122.264 120.400 -0.699 0.000 2.267 729 K HA 0.556 4.876 4.320 0.000 0.000 0.246 729 K C -0.026 176.384 176.600 -0.316 0.000 0.954 729 K CA -0.985 54.996 56.287 -0.511 0.000 0.824 729 K CB 1.105 33.246 32.500 -0.598 0.000 1.167 729 K HN 0.337 nan 8.250 nan 0.000 0.431 730 K N 0.034 120.250 120.400 -0.306 0.000 2.202 730 K HA 0.085 4.405 4.320 0.000 0.000 0.238 730 K C 1.465 177.942 176.600 -0.205 0.000 1.070 730 K CA 0.115 56.243 56.287 -0.264 0.000 0.859 730 K CB 0.025 32.210 32.500 -0.525 0.000 1.140 730 K HN 0.882 nan 8.250 nan 0.000 0.515 731 G N -0.059 108.701 108.800 -0.066 0.000 2.662 731 G HA2 -0.118 3.842 3.960 0.000 0.000 0.212 731 G HA3 -0.118 3.842 3.960 0.000 0.000 0.212 731 G C 0.974 175.904 174.900 0.050 0.000 1.141 731 G CA 0.248 45.350 45.100 0.004 0.000 0.797 731 G HN 0.581 nan 8.290 nan 0.000 0.531 732 Y N -0.291 119.990 120.300 -0.031 0.000 2.461 732 Y HA 0.477 5.027 4.550 0.000 0.000 0.277 732 Y C 1.290 177.185 175.900 -0.008 0.000 1.182 732 Y CA -0.850 57.236 58.100 -0.023 0.000 1.276 732 Y CB -0.110 38.332 38.460 -0.029 0.000 1.087 732 Y HN 0.214 nan 8.280 nan 0.000 0.519 733 E N 0.349 120.404 120.200 -0.241 0.000 2.569 733 E HA 0.297 4.647 4.350 0.000 0.000 0.205 733 E C 0.514 177.086 176.600 -0.046 0.000 1.006 733 E CA 0.097 56.390 56.400 -0.178 0.000 0.985 733 E CB 0.359 29.878 29.700 -0.302 0.000 1.060 733 E HN 0.554 nan 8.360 nan 0.000 0.460 734 I N -0.879 119.690 120.570 -0.001 0.000 4.274 734 I HA 0.340 4.510 4.170 0.000 0.000 0.246 734 I C 1.052 177.204 176.117 0.059 0.000 1.052 734 I CA -0.201 61.133 61.300 0.056 0.000 1.840 734 I CB 0.693 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