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_C DATA FIRST_RESID 174 DATA SEQUENCE TVPDRDNDGI PDSLEVEGYT VDVKNKRTFL SPWISNIHEK KGLTKYKSSP DATA SEQUENCE EKWSTASDPY SDFEKVTGRI DKNVSPEARH PLVAAYPIVH VDMENIILSK DATA SEQUENCE NEXXXXXXXD SQTRTISKNT STSRTHTSEV HGNAEVHASF FDIGGSVSAG DATA SEQUENCE FSNSNSSTVA IDHSLSLAGE RTWAETMGLN TADTARLNAN IRYVNTGTAP DATA SEQUENCE IYNVLPTTSL VLGKNQTLAT IKAKENQLSQ ILAPNNYYPS KNLAPIALNA DATA SEQUENCE QDXXSSTPIT MNYNQFLELE KTKQLRLDTD QVYGNIATYN FENGRVRVDT DATA SEQUENCE GSNWSEVLPQ IQETTARIIF NGKDLNLVER RIAAVNPSDP LETTKPDMTL DATA SEQUENCE KEALKIAFGF NEPNGNLQYQ GKDITEFDFN FDQQTSQNIK NQLAELNATN DATA SEQUENCE IYTVLDKIKL NAKMNILIRD KRFHYDRNNI AVGADESVVK EAHREVINSS DATA SEQUENCE TEGLLLNIDK DIRKILSGYI VEIEDTEGLK EVINDRYDML NISSLRQDGK DATA SEQUENCE TFIDFKKYND KLPLYISNPN YKVNVYAVTK ENTIINPSEN GDTSTNGIKK DATA SEQUENCE ILIFSKKGYE IG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 174 T HA 0.000 nan 4.350 nan 0.000 0.228 174 T C 0.000 174.686 174.700 -0.023 0.000 1.109 174 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 174 T CB 0.000 68.859 68.868 -0.014 0.000 0.612 175 V N 2.565 122.461 119.914 -0.030 0.000 2.529 175 V HA 0.305 4.425 4.120 0.000 0.000 0.292 175 V C -1.677 174.392 176.094 -0.042 0.000 1.028 175 V CA -1.030 61.247 62.300 -0.037 0.000 1.074 175 V CB 0.020 31.814 31.823 -0.048 0.000 0.958 175 V HN 0.515 nan 8.190 nan 0.000 0.481 176 P HA 0.241 nan 4.420 nan 0.000 0.266 176 P C -0.683 176.589 177.300 -0.048 0.000 1.215 176 P CA 0.164 63.243 63.100 -0.034 0.000 0.763 176 P CB 0.256 31.941 31.700 -0.024 0.000 0.806 177 D N 2.192 122.566 120.400 -0.044 0.000 2.381 177 D HA 0.122 4.762 4.640 0.000 0.000 0.245 177 D C 0.842 177.129 176.300 -0.023 0.000 1.297 177 D CA -0.384 53.585 54.000 -0.052 0.000 0.931 177 D CB 0.556 41.309 40.800 -0.077 0.000 1.334 177 D HN 0.046 nan 8.370 nan 0.000 0.535 178 R N 0.670 121.163 120.500 -0.012 0.000 2.092 178 R HA -0.091 4.249 4.340 0.000 0.000 0.231 178 R C 0.963 177.281 176.300 0.029 0.000 1.119 178 R CA 1.732 57.837 56.100 0.007 0.000 0.970 178 R CB 0.105 30.410 30.300 0.008 0.000 0.864 178 R HN 0.354 nan 8.270 nan 0.000 0.440 179 D N -0.847 119.575 120.400 0.036 0.000 2.317 179 D HA -0.131 4.509 4.640 0.000 0.000 0.211 179 D C 0.427 176.809 176.300 0.137 0.000 0.966 179 D CA 0.441 54.496 54.000 0.092 0.000 0.876 179 D CB -0.345 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 0.140 118.877 118.700 0.063 0.000 2.741 180 N HA -0.245 4.495 4.740 0.000 0.000 0.251 180 N C 0.125 175.685 175.510 0.083 0.000 1.112 180 N CA 1.292 54.379 53.050 0.062 0.000 0.750 180 N CB -1.341 37.202 38.487 0.094 0.000 1.119 180 N HN 0.511 nan 8.380 nan 0.000 0.561 181 D N -2.463 117.944 120.400 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 1.888 55.826 54.000 -0.103 0.000 0.831 181 D CB -0.601 40.047 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 3.849 3.960 0.000 0.000 0.194 182 G HA3 -0.111 3.849 3.960 0.000 0.000 0.194 182 G C 0.004 174.515 174.900 -0.648 0.000 1.010 182 G CA -0.124 44.640 45.100 -0.558 0.000 0.771 182 G HN 0.292 nan 8.290 nan 0.000 0.485 183 I N 3.349 123.599 120.570 -0.532 0.000 2.304 183 I HA 0.303 4.473 4.170 0.000 0.000 0.291 183 I C -2.186 173.734 176.117 -0.328 0.000 1.018 183 I CA -2.131 58.866 61.300 -0.506 0.000 1.260 183 I CB 1.766 39.402 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 62.949 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 1.634 121.989 120.400 -0.074 0.000 2.205 185 D HA -0.224 4.416 4.640 0.000 0.000 0.190 185 D C 1.984 178.276 176.300 -0.014 0.000 1.002 185 D CA 2.424 56.401 54.000 -0.038 0.000 0.848 185 D CB -1.174 39.614 40.800 -0.020 0.000 0.975 185 D HN 0.470 nan 8.370 nan 0.000 0.449 186 S N 1.205 116.902 115.700 -0.006 0.000 2.406 186 S HA -0.278 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 1.578 59.790 58.200 0.020 0.000 1.133 186 S CB -1.133 62.075 63.200 0.014 0.000 1.005 186 S HN 0.306 nan 8.310 nan 0.000 0.443 187 L N 1.291 122.532 121.223 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 -0.373 119.845 120.200 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 1.806 58.297 56.400 0.151 0.000 0.819 188 E CB 0.112 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 -0.359 119.627 119.914 0.119 0.000 2.575 189 V HA -0.059 4.061 4.120 0.000 0.000 0.242 189 V C 1.816 177.962 176.094 0.085 0.000 1.045 189 V CA 1.600 63.951 62.300 0.086 0.000 1.065 189 V CB -0.242 31.613 31.823 0.054 0.000 0.717 189 V HN 0.163 nan 8.190 nan 0.000 0.467 190 E N 0.185 120.446 120.200 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 57.179 56.400 0.094 0.000 0.849 190 E CB 0.523 30.280 29.700 0.094 0.000 0.797 190 E HN 0.604 nan 8.360 nan 0.000 0.482 191 G N 0.198 109.093 108.800 0.158 0.000 2.326 191 G HA2 0.209 4.169 3.960 0.000 0.000 0.478 191 G HA3 0.209 4.169 3.960 0.000 0.000 0.478 191 G C -1.421 173.630 174.900 0.252 0.000 1.551 191 G CA -0.614 44.539 45.100 0.088 0.000 0.946 191 G HN 0.142 nan 8.290 nan 0.000 0.671 192 Y N -2.330 118.016 120.300 0.076 0.000 2.895 192 Y HA 0.888 5.438 4.550 -0.000 0.000 0.339 192 Y C -0.445 175.534 175.900 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 39.767 38.460 0.098 0.000 1.500 192 Y HN 1.464 nan 8.280 nan 0.000 0.442 193 T N 0.344 115.127 114.554 0.381 0.000 2.907 193 T HA 0.537 4.887 4.350 0.000 0.000 0.344 193 T C -2.270 172.619 174.700 0.316 0.000 1.675 193 T CA -0.576 61.706 62.100 0.304 0.000 1.076 193 T CB 1.178 70.099 68.868 0.088 0.000 1.483 193 T HN 0.869 nan 8.240 nan 0.000 0.487 194 V N 3.688 123.801 119.914 0.331 0.000 2.539 194 V HA 0.747 4.867 4.120 0.000 0.000 0.292 194 V C -0.130 176.075 176.094 0.185 0.000 1.045 194 V CA -0.303 62.145 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 1.824 122.333 120.400 0.181 0.000 2.602 195 D HA 0.568 5.208 4.640 0.000 0.000 0.236 195 D C -1.109 175.289 176.300 0.164 0.000 1.209 195 D CA -0.357 53.741 54.000 0.164 0.000 0.831 195 D CB 2.511 43.417 40.800 0.176 0.000 1.478 195 D HN 0.463 nan 8.370 nan 0.000 0.438 196 V N 1.032 121.024 119.914 0.129 0.000 2.370 196 V HA 0.544 4.664 4.120 0.000 0.000 0.283 196 V C 0.939 177.107 176.094 0.124 0.000 1.023 196 V CA -0.708 61.648 62.300 0.094 0.000 0.857 196 V CB 1.115 32.972 31.823 0.056 0.000 0.985 196 V HN 0.615 nan 8.190 nan 0.000 0.443 197 K N 3.833 124.322 120.400 0.148 0.000 2.696 197 K HA 0.135 4.455 4.320 0.000 0.000 0.169 197 K C 1.465 178.126 176.600 0.101 0.000 1.126 197 K CA 0.326 56.727 56.287 0.189 0.000 1.251 197 K CB -0.042 32.662 32.500 0.339 0.000 1.753 197 K HN 0.769 nan 8.250 nan 0.000 0.480 198 N N 0.574 119.325 118.700 0.086 0.000 2.020 198 N HA -0.109 4.631 4.740 0.000 0.000 0.191 198 N C 1.264 176.792 175.510 0.030 0.000 1.089 198 N CA 1.377 54.459 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 0.224 nan 8.380 nan 0.000 0.428 199 K N 0.292 120.696 120.400 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 -0.033 56.252 56.287 -0.003 0.000 1.069 199 K CB 0.669 33.169 32.500 -0.000 0.000 0.888 199 K HN 0.122 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 0.345 176.524 176.300 -0.201 0.000 1.067 200 R CA -0.169 55.830 56.100 -0.169 0.000 1.142 200 R CB 0.231 30.360 30.300 -0.284 0.000 1.110 200 R HN 0.001 nan 8.270 nan 0.000 0.549 201 T N -1.527 112.882 114.554 -0.242 0.000 2.792 201 T HA 0.615 4.965 4.350 0.000 0.000 0.280 201 T C -0.743 173.824 174.700 -0.222 0.000 0.990 201 T CA -0.633 61.384 62.100 -0.139 0.000 0.960 201 T CB 0.387 69.240 68.868 -0.026 0.000 0.939 201 T HN 0.177 nan 8.240 nan 0.000 0.439 202 F N 2.671 122.673 119.950 0.086 0.000 2.443 202 F HA 0.574 5.102 4.527 0.000 0.000 0.335 202 F C -0.119 175.740 175.800 0.098 0.000 1.104 202 F CA -1.750 56.300 58.000 0.083 0.000 1.013 202 F CB 1.887 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 3.810 125.220 121.223 0.312 0.000 2.270 203 L HA 0.484 4.824 4.340 0.000 0.000 0.286 203 L C -0.192 176.790 176.870 0.187 0.000 1.059 203 L CA 0.272 55.233 54.840 0.201 0.000 0.839 203 L CB 0.160 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 6.372 122.204 115.700 0.221 0.000 2.648 204 S HA 0.803 5.273 4.470 0.000 0.000 0.305 204 S C -2.736 172.032 174.600 0.279 0.000 1.094 204 S CA -1.563 56.764 58.200 0.213 0.000 0.983 204 S CB 1.575 64.920 63.200 0.242 0.000 1.101 204 S HN 0.542 nan 8.310 nan 0.000 0.514 205 P HA 0.105 nan 4.420 nan 0.000 0.276 205 P C -0.425 177.144 177.300 0.448 0.000 1.252 205 P CA -0.630 62.664 63.100 0.325 0.000 0.802 205 P CB 0.400 32.229 31.700 0.214 0.000 1.035 206 W N 2.435 123.833 121.300 0.163 0.000 2.193 206 W HA 0.139 4.799 4.660 0.000 0.000 0.338 206 W C -0.726 175.934 176.519 0.234 0.000 1.310 206 W CA -0.056 57.404 57.345 0.192 0.000 1.243 206 W CB 0.453 29.956 29.460 0.071 0.000 1.165 206 W HN 0.146 nan 8.180 nan 0.000 0.566 207 I N 5.641 125.954 120.570 -0.428 0.000 2.719 207 I HA -0.054 4.116 4.170 0.000 0.000 0.275 207 I C 1.095 176.709 176.117 -0.839 0.000 1.228 207 I CA -0.413 60.552 61.300 -0.558 0.000 1.035 207 I CB 0.613 38.214 38.000 -0.666 0.000 1.286 207 I HN 0.430 nan 8.210 nan 0.000 0.531 208 S N 3.038 118.313 115.700 -0.708 0.000 2.421 208 S HA -0.226 4.244 4.470 0.000 0.000 0.239 208 S C 1.690 176.101 174.600 -0.316 0.000 1.054 208 S CA 1.733 59.672 58.200 -0.435 0.000 1.035 208 S CB -0.072 63.054 63.200 -0.122 0.000 0.840 208 S HN 0.620 nan 8.310 nan 0.000 0.475 209 N N 1.801 120.322 118.700 -0.299 0.000 2.030 209 N HA -0.049 4.691 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 1.775 54.692 53.050 -0.222 0.000 0.860 209 N CB -0.693 37.676 38.487 -0.196 0.000 1.055 209 N HN 0.589 nan 8.380 nan 0.000 0.429 210 I N -1.206 119.169 120.570 -0.325 0.000 2.439 210 I HA -0.095 4.075 4.170 0.000 0.000 0.251 210 I C 2.012 177.968 176.117 -0.269 0.000 1.139 210 I CA 1.289 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 1.516 120.359 119.070 -0.379 0.000 2.284 211 H HA -0.091 4.466 4.556 0.000 0.000 0.304 211 H C 2.058 177.229 175.328 -0.262 0.000 1.069 211 H CA 1.941 57.732 56.048 -0.429 0.000 1.327 211 H CB -0.543 28.623 29.762 -0.994 0.000 1.387 211 H HN 0.483 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 4.122 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 1.422 57.870 56.400 0.080 0.000 0.819 212 E CB 0.140 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 0.299 120.703 120.400 0.007 0.000 1.973 213 K HA -0.123 4.197 4.320 0.000 0.000 0.210 213 K C 2.181 178.807 176.600 0.042 0.000 1.045 213 K CA 1.538 57.835 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 4.160 4.320 0.000 0.000 0.205 214 K C 1.258 177.906 176.600 0.080 0.000 1.045 214 K CA 1.215 57.543 56.287 0.070 0.000 0.931 214 K CB -0.104 32.454 32.500 0.096 0.000 0.727 214 K HN 0.580 nan 8.250 nan 0.000 0.458 215 G N 0.231 109.090 108.800 0.099 0.000 2.184 215 G HA2 -0.209 3.751 3.960 0.000 0.000 0.206 215 G HA3 -0.209 3.751 3.960 0.000 0.000 0.206 215 G C 0.281 175.246 174.900 0.108 0.000 0.995 215 G CA -0.215 44.943 45.100 0.096 0.000 0.651 215 G HN 0.083 nan 8.290 nan 0.000 0.511 216 L N 0.518 121.832 121.223 0.151 0.000 2.332 216 L HA 0.435 4.775 4.340 0.000 0.000 0.219 216 L C 1.032 177.934 176.870 0.053 0.000 1.199 216 L CA 0.887 55.802 54.840 0.126 0.000 0.830 216 L CB -0.081 42.088 42.059 0.184 0.000 1.192 216 L HN 0.227 nan 8.230 nan 0.000 0.571 217 T N -0.763 113.644 114.554 -0.246 0.000 2.900 217 T HA 0.216 4.566 4.350 0.000 0.000 0.295 217 T C -0.493 173.485 174.700 -1.202 0.000 1.044 217 T CA -0.793 60.916 62.100 -0.653 0.000 0.995 217 T CB 1.785 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 2.583 122.160 120.400 -1.372 0.000 2.171 218 K HA 0.219 4.539 4.320 0.000 0.000 0.274 218 K C -1.064 174.952 176.600 -0.973 0.000 1.110 218 K CA -0.300 55.039 56.287 -1.579 0.000 0.952 218 K CB -0.094 31.478 32.500 -1.546 0.000 1.309 218 K HN 0.470 nan 8.250 nan 0.000 0.414 219 Y N 2.617 122.391 120.300 -0.876 0.000 2.316 219 Y HA 0.195 4.746 4.550 0.001 0.000 0.331 219 Y C 0.267 175.514 175.900 -1.090 0.000 1.083 219 Y CA -0.270 57.237 58.100 -0.987 0.000 1.206 219 Y CB 1.072 38.839 38.460 -1.155 0.000 1.195 219 Y HN 0.319 nan 8.280 nan 0.000 0.497 220 K N 2.709 122.867 120.400 -0.402 0.000 2.637 220 K HA 0.521 4.841 4.320 0.000 0.000 0.248 220 K C -1.017 175.596 176.600 0.021 0.000 0.971 220 K CA -0.299 55.897 56.287 -0.152 0.000 0.858 220 K CB 0.842 33.279 32.500 -0.105 0.000 1.170 220 K HN 0.795 nan 8.250 nan 0.000 0.443 221 S N 1.095 116.894 115.700 0.166 0.000 2.837 221 S HA 0.465 4.935 4.470 0.000 0.000 0.314 221 S C -0.406 174.255 174.600 0.102 0.000 1.098 221 S CA -0.822 57.456 58.200 0.130 0.000 0.903 221 S CB 1.373 64.660 63.200 0.145 0.000 1.310 221 S HN 0.394 nan 8.310 nan 0.000 0.581 222 S N 1.774 117.517 115.700 0.072 0.000 2.508 222 S HA 0.469 4.939 4.470 0.000 0.000 0.284 222 S C -1.850 172.773 174.600 0.039 0.000 1.192 222 S CA -1.955 56.277 58.200 0.053 0.000 1.070 222 S CB 1.077 64.305 63.200 0.048 0.000 1.004 222 S HN 0.569 nan 8.310 nan 0.000 0.493 223 P HA 0.076 nan 4.420 nan 0.000 0.231 223 P C 0.360 177.669 177.300 0.016 0.000 1.168 223 P CA 0.694 63.799 63.100 0.008 0.000 0.779 223 P CB 0.197 31.901 31.700 0.007 0.000 0.844 224 E N -0.357 119.862 120.200 0.030 0.000 2.481 224 E HA 0.128 4.478 4.350 0.000 0.000 0.198 224 E C 0.276 176.914 176.600 0.063 0.000 1.027 224 E CA 0.118 56.542 56.400 0.039 0.000 0.900 224 E CB 0.354 30.072 29.700 0.031 0.000 0.993 224 E HN 0.334 nan 8.360 nan 0.000 0.482 225 K N -0.371 120.073 120.400 0.074 0.000 2.259 225 K HA 0.134 4.454 4.320 0.000 0.000 0.249 225 K C -0.417 176.282 176.600 0.165 0.000 0.942 225 K CA -0.713 55.643 56.287 0.116 0.000 0.816 225 K CB 1.685 34.242 32.500 0.095 0.000 1.155 225 K HN -0.071 nan 8.250 nan 0.000 0.428 226 W N 1.883 123.196 121.300 0.021 0.000 2.381 226 W HA -0.062 4.599 4.660 0.001 0.000 0.321 226 W C 0.866 177.417 176.519 0.053 0.000 1.196 226 W CA 1.404 58.771 57.345 0.036 0.000 1.304 226 W CB 0.203 29.681 29.460 0.030 0.000 1.166 226 W HN 0.383 nan 8.180 nan 0.000 0.473 227 S N -0.492 115.382 115.700 0.290 0.000 2.566 227 S HA 0.248 4.718 4.470 0.000 0.000 0.324 227 S C 0.664 175.341 174.600 0.129 0.000 1.081 227 S CA -0.221 58.069 58.200 0.149 0.000 1.105 227 S CB 1.148 64.495 63.200 0.245 0.000 0.981 227 S HN 0.099 nan 8.310 nan 0.000 0.464 228 T N 4.152 118.756 114.554 0.084 0.000 2.849 228 T HA -0.090 4.260 4.350 0.000 0.000 0.270 228 T C 1.973 176.717 174.700 0.073 0.000 1.066 228 T CA 1.518 63.664 62.100 0.077 0.000 1.130 228 T CB -0.226 68.684 68.868 0.070 0.000 0.864 228 T HN 0.735 nan 8.240 nan 0.000 0.481 229 A N 0.374 123.245 122.820 0.085 0.000 1.970 229 A HA 0.218 4.538 4.320 0.000 0.000 0.216 229 A C 1.953 179.571 177.584 0.058 0.000 1.170 229 A CA 1.356 53.434 52.037 0.068 0.000 0.645 229 A CB -0.105 18.951 19.000 0.094 0.000 0.816 229 A HN 0.361 nan 8.150 nan 0.000 0.447 230 S N -1.472 114.281 115.700 0.088 0.000 1.867 230 S HA -0.140 4.330 4.470 0.000 0.000 0.250 230 S C -0.006 174.640 174.600 0.077 0.000 1.187 230 S CA 0.507 58.751 58.200 0.074 0.000 1.221 230 S CB -1.898 61.322 63.200 0.034 0.000 1.506 230 S HN 0.978 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 -1.342 174.972 176.300 0.024 0.000 1.169 231 D CA -1.108 52.971 54.000 0.131 0.000 0.906 231 D CB -0.021 40.978 40.800 0.333 0.000 1.187 231 D HN 0.184 nan 8.370 nan 0.000 0.435 232 P HA -0.114 nan 4.420 nan 0.000 0.261 232 P C -0.916 176.113 177.300 -0.451 0.000 1.288 232 P CA 0.566 63.363 63.100 -0.505 0.000 0.751 232 P CB -0.537 30.607 31.700 -0.927 0.000 1.103 233 Y N -0.042 120.381 120.300 0.205 0.000 2.326 233 Y HA 0.242 4.792 4.550 0.001 0.000 0.331 233 Y C 1.070 176.929 175.900 -0.068 0.000 0.962 233 Y CA -1.198 56.975 58.100 0.122 0.000 1.167 233 Y CB 1.211 39.698 38.460 0.046 0.000 1.148 233 Y HN -0.148 nan 8.280 nan 0.000 0.463 234 S N 1.024 116.478 115.700 -0.409 0.000 2.558 234 S HA -0.051 4.419 4.470 0.000 0.000 0.288 234 S C 0.748 175.118 174.600 -0.383 0.000 1.318 234 S CA -0.423 57.187 58.200 -0.983 0.000 1.056 234 S CB 0.752 62.888 63.200 -1.773 0.000 0.853 234 S HN 0.696 nan 8.310 nan 0.000 0.505 235 D N 1.495 121.719 120.400 -0.294 0.000 2.158 235 D HA -0.137 4.503 4.640 0.000 0.000 0.197 235 D C 1.312 177.555 176.300 -0.095 0.000 0.995 235 D CA 1.263 55.179 54.000 -0.140 0.000 0.846 235 D CB -0.340 40.405 40.800 -0.092 0.000 0.941 235 D HN 0.640 nan 8.370 nan 0.000 0.456 236 F N 2.020 121.778 119.950 -0.321 0.000 2.051 236 F HA -0.115 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 1.298 59.151 58.000 -0.246 0.000 1.201 236 F CB -0.713 38.148 39.000 -0.232 0.000 0.978 236 F HN -0.093 nan 8.300 nan 0.000 0.472 237 E N 0.244 120.264 120.200 -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 1.925 58.097 56.400 -0.381 0.000 0.819 237 E CB -0.123 29.454 29.700 -0.206 0.000 0.739 237 E HN 0.471 nan 8.360 nan 0.000 0.458 238 K N 0.103 120.368 120.400 -0.225 0.000 1.968 238 K HA -0.130 4.190 4.320 0.000 0.000 0.215 238 K C 2.382 178.838 176.600 -0.241 0.000 1.040 238 K CA 1.497 57.657 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 -0.315 119.417 119.914 -0.304 0.000 2.363 239 V HA -0.309 3.811 4.120 0.000 0.000 0.254 239 V C 2.244 178.249 176.094 -0.149 0.000 1.074 239 V CA 2.599 64.666 62.300 -0.390 0.000 1.069 239 V CB -1.367 30.183 31.823 -0.456 0.000 0.659 239 V HN 0.468 nan 8.190 nan 0.000 0.455 240 T N -0.603 113.871 114.554 -0.133 0.000 2.857 240 T HA 0.239 4.589 4.350 0.000 0.000 0.266 240 T C 1.572 176.166 174.700 -0.176 0.000 1.048 240 T CA 2.413 64.436 62.100 -0.128 0.000 1.139 240 T CB -0.506 68.165 68.868 -0.328 0.000 0.874 240 T HN 1.681 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 0.300 174.990 174.900 -0.350 0.000 0.990 241 G CA -0.048 44.914 45.100 -0.229 0.000 0.646 241 G HN 0.572 nan 8.290 nan 0.000 0.517 242 R N 0.415 120.592 120.500 -0.539 0.000 3.701 242 R HA 0.675 5.015 4.340 0.000 0.000 0.210 242 R C 0.190 175.776 176.300 -1.189 0.000 1.598 242 R CA 0.202 55.695 56.100 -1.012 0.000 1.427 242 R CB 0.172 29.885 30.300 -0.979 0.000 1.339 242 R HN 0.530 nan 8.270 nan 0.000 0.720 243 I N -0.762 119.400 120.570 -0.679 0.000 3.181 243 I HA 0.169 4.339 4.170 0.000 0.000 0.311 243 I C -1.153 174.879 176.117 -0.142 0.000 1.287 243 I CA -1.093 60.003 61.300 -0.340 0.000 0.958 243 I CB 2.532 40.369 38.000 -0.272 0.000 1.294 243 I HN 0.145 nan 8.210 nan 0.000 0.467 244 D N 3.997 124.397 120.400 0.000 0.000 2.402 244 D HA -0.032 4.608 4.640 0.000 0.000 0.268 244 D C 0.861 177.159 176.300 -0.004 0.000 1.294 244 D CA 0.350 54.391 54.000 0.068 0.000 0.945 244 D CB 0.799 41.707 40.800 0.180 0.000 1.112 244 D HN 0.307 nan 8.370 nan 0.000 0.517 245 K N 3.208 123.613 120.400 0.009 0.000 2.366 245 K HA -0.163 4.157 4.320 0.000 0.000 0.202 245 K C 1.041 177.639 176.600 -0.004 0.000 1.045 245 K CA 0.555 56.834 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 0.522 nan 8.250 nan 0.000 0.470 246 N N 0.620 119.342 118.700 0.037 0.000 2.457 246 N HA -0.063 4.677 4.740 0.000 0.000 0.180 246 N C 0.232 175.745 175.510 0.005 0.000 1.050 246 N CA 0.136 53.208 53.050 0.036 0.000 0.906 246 N CB 0.169 38.710 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 0.821 176.871 176.094 -0.073 0.000 1.046 247 V CA 0.059 62.297 62.300 -0.105 0.000 1.126 247 V CB 0.803 32.438 31.823 -0.313 0.000 0.934 247 V HN 0.155 nan 8.190 nan 0.000 0.487 248 S N 6.861 122.533 115.700 -0.048 0.000 2.559 248 S HA 0.026 4.496 4.470 0.000 0.000 0.282 248 S C -1.373 173.209 174.600 -0.029 0.000 1.336 248 S CA -0.467 57.713 58.200 -0.032 0.000 1.037 248 S CB 0.624 63.808 63.200 -0.027 0.000 0.853 248 S HN 0.684 nan 8.310 nan 0.000 0.523 249 P HA -0.146 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 0.868 63.971 63.100 0.005 0.000 0.906 249 P CB -0.046 31.665 31.700 0.019 0.000 0.782 250 E N 0.457 120.668 120.200 0.017 0.000 2.267 250 E HA -0.179 4.171 4.350 0.000 0.000 0.197 250 E C 1.566 178.176 176.600 0.017 0.000 0.998 250 E CA 1.783 58.191 56.400 0.014 0.000 0.830 250 E CB -1.128 28.552 29.700 -0.032 0.000 0.751 250 E HN 0.171 nan 8.360 nan 0.000 0.491 251 A N 0.918 123.743 122.820 0.007 0.000 2.238 251 A HA 0.112 4.432 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 0.334 52.385 52.037 0.022 0.000 0.804 251 A CB -0.270 18.745 19.000 0.025 0.000 0.823 251 A HN 0.017 nan 8.150 nan 0.000 0.482 252 R N -0.022 120.483 120.500 0.009 0.000 2.280 252 R HA -0.013 4.327 4.340 0.000 0.000 0.207 252 R C 0.550 176.841 176.300 -0.015 0.000 1.043 252 R CA 0.393 56.472 56.100 -0.035 0.000 1.006 252 R CB -0.535 29.747 30.300 -0.029 0.000 0.885 252 R HN 0.625 nan 8.270 nan 0.000 0.467 253 H N -0.020 119.032 119.070 -0.030 0.000 2.562 253 H HA 0.165 4.721 4.556 -0.000 0.000 0.314 253 H C -1.934 173.377 175.328 -0.029 0.000 1.079 253 H CA -2.577 53.470 56.048 -0.001 0.000 1.349 253 H CB 1.713 31.549 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 -2.410 119.117 121.223 0.506 0.000 2.741 255 L HA 0.151 4.491 4.340 0.000 0.000 0.237 255 L C 0.068 176.955 176.870 0.030 0.000 1.178 255 L CA -0.178 54.781 54.840 0.198 0.000 0.973 255 L CB 0.329 42.495 42.059 0.178 0.000 1.255 255 L HN -0.254 nan 8.230 nan 0.000 0.498 256 V N 1.264 121.215 119.914 0.061 0.000 2.284 256 V HA 0.409 4.529 4.120 0.000 0.000 0.274 256 V C 0.754 176.883 176.094 0.059 0.000 1.023 256 V CA -0.864 61.426 62.300 -0.016 0.000 0.808 256 V CB 1.292 33.076 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 0.259 0.000 1.031 257 A CA 0.812 52.901 52.037 0.086 0.000 0.767 257 A CB 0.102 19.034 19.000 -0.113 0.000 0.942 257 A HN 1.467 nan 8.150 nan 0.000 0.514 258 A N 4.135 127.164 122.820 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 0.422 0.000 0.913 258 A CB -0.365 18.800 19.000 0.274 0.000 1.140 258 A HN 1.247 nan 8.150 nan 0.000 0.487 259 Y N -0.106 120.341 120.300 0.245 0.000 2.665 259 Y HA 0.911 5.460 4.550 -0.001 0.000 0.336 259 Y C -3.211 172.566 175.900 -0.205 0.000 1.085 259 Y CA -3.298 54.842 58.100 0.067 0.000 1.096 259 Y CB 1.211 39.754 38.460 0.138 0.000 1.301 259 Y HN 0.226 nan 8.280 nan 0.000 0.493 260 P HA 0.520 nan 4.420 nan 0.000 0.283 260 P C -1.200 175.866 177.300 -0.390 0.000 1.271 260 P CA -0.530 62.256 63.100 -0.523 0.000 0.841 260 P CB 1.844 33.176 31.700 -0.613 0.000 1.122 261 I N 0.704 121.044 120.570 -0.384 0.000 2.586 261 I HA 0.254 4.424 4.170 0.000 0.000 0.281 261 I C -1.095 174.880 176.117 -0.237 0.000 1.145 261 I CA -0.707 60.459 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 7.207 126.969 119.914 -0.253 0.000 2.487 262 V HA 0.621 4.741 4.120 0.000 0.000 0.298 262 V C -0.881 175.186 176.094 -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 33.206 31.823 -0.472 0.000 0.991 262 V HN 0.842 nan 8.190 nan 0.000 0.427 263 H N 4.328 123.367 119.070 -0.051 0.000 2.824 263 H HA 0.863 5.419 4.556 0.000 0.000 0.345 263 H C -1.349 173.979 175.328 -0.000 0.000 1.252 263 H CA -1.134 54.912 56.048 -0.003 0.000 1.246 263 H CB 1.912 31.662 29.762 -0.020 0.000 1.908 263 H HN 0.417 nan 8.280 nan 0.000 0.601 264 V N 1.175 121.203 119.914 0.191 0.000 2.495 264 V HA 0.240 4.360 4.120 0.000 0.000 0.298 264 V C -0.561 175.601 176.094 0.113 0.000 1.031 264 V CA -0.724 61.573 62.300 -0.004 0.000 0.871 264 V CB 1.302 33.031 31.823 -0.157 0.000 0.988 264 V HN 0.876 nan 8.190 nan 0.000 0.432 265 D N 4.215 124.637 120.400 0.037 0.000 2.256 265 D HA 0.399 5.039 4.640 0.000 0.000 0.240 265 D C -0.487 175.830 176.300 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 4.701 4.480 0.000 0.000 0.342 266 M C 0.632 176.941 176.300 0.015 0.000 1.058 266 M CA -0.302 55.000 55.300 0.003 0.000 0.991 266 M CB 0.765 33.364 32.600 -0.002 0.000 1.474 266 M HN 0.367 nan 8.290 nan 0.000 0.419 267 E N 2.699 122.903 120.200 0.007 0.000 2.051 267 E HA -0.133 4.217 4.350 0.000 0.000 0.192 267 E C -0.305 176.299 176.600 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 29.812 29.700 -0.009 0.000 0.748 267 E HN 0.843 nan 8.360 nan 0.000 0.449 268 N N -0.676 118.025 118.700 0.002 0.000 2.961 268 N HA 0.349 5.089 4.740 0.000 0.000 0.245 268 N C -1.010 174.498 175.510 -0.004 0.000 1.404 268 N CA -0.812 52.240 53.050 0.003 0.000 0.880 268 N CB 0.932 39.418 38.487 -0.002 0.000 1.461 268 N HN 0.052 nan 8.380 nan 0.000 0.510 269 I N -3.062 117.504 120.570 -0.006 0.000 3.206 269 I HA 0.757 4.927 4.170 0.000 0.000 0.313 269 I C -1.125 174.971 176.117 -0.035 0.000 1.103 269 I CA -1.330 59.960 61.300 -0.016 0.000 0.985 269 I CB 2.305 40.298 38.000 -0.011 0.000 1.240 269 I HN 0.595 nan 8.210 nan 0.000 0.464 270 I N 2.696 123.244 120.570 -0.038 0.000 2.611 270 I HA 0.436 4.606 4.170 0.000 0.000 0.287 270 I C -1.782 174.311 176.117 -0.040 0.000 1.184 270 I CA -0.425 60.845 61.300 -0.050 0.000 1.054 270 I CB 1.705 39.685 38.000 -0.034 0.000 1.257 270 I HN 0.548 nan 8.210 nan 0.000 0.435 271 L N 7.051 128.238 121.223 -0.061 0.000 2.334 271 L HA 0.716 5.056 4.340 0.000 0.000 0.276 271 L C -0.070 176.816 176.870 0.027 0.000 1.014 271 L CA -0.210 54.629 54.840 -0.002 0.000 0.815 271 L CB 1.964 44.021 42.059 -0.003 0.000 1.268 271 L HN 0.729 nan 8.230 nan 0.000 0.428 272 S N 0.863 116.608 115.700 0.075 0.000 2.843 272 S HA 0.565 5.035 4.470 0.000 0.000 0.301 272 S C -1.370 173.282 174.600 0.087 0.000 1.206 272 S CA -1.099 57.139 58.200 0.062 0.000 0.875 272 S CB 1.686 64.904 63.200 0.029 0.000 1.248 272 S HN 0.561 nan 8.310 nan 0.000 0.555 273 K N 0.805 121.238 120.400 0.055 0.000 2.235 273 K HA 0.431 4.751 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 -0.670 55.647 56.287 0.051 0.000 0.849 273 K CB 0.885 33.403 32.500 0.030 0.000 1.098 273 K HN 0.483 nan 8.250 nan 0.000 0.445 274 N N 3.057 121.787 118.700 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 0.360 4.830 4.470 0.000 0.000 0.190 284 S C 0.595 175.194 174.600 -0.003 0.000 1.445 284 S CA -0.212 57.988 58.200 -0.000 0.000 1.084 284 S CB 0.431 63.632 63.200 0.002 0.000 1.175 284 S HN 0.199 nan 8.310 nan 0.000 0.484 285 Q N 0.719 120.516 119.800 -0.004 0.000 2.245 285 Q HA 0.129 4.469 4.340 0.000 0.000 0.250 285 Q C 0.912 176.906 176.000 -0.009 0.000 0.830 285 Q CA 0.339 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 -2.709 111.839 114.554 -0.008 0.000 3.275 286 T HA 0.289 4.639 4.350 0.000 0.000 0.298 286 T C 0.607 175.300 174.700 -0.011 0.000 0.988 286 T CA -0.530 61.564 62.100 -0.011 0.000 0.936 286 T CB 0.340 69.203 68.868 -0.007 0.000 1.159 286 T HN -0.097 nan 8.240 nan 0.000 0.519 287 R N 2.764 123.257 120.500 -0.010 0.000 3.130 287 R HA 0.336 4.676 4.340 0.000 0.000 0.348 287 R C -0.116 176.175 176.300 -0.015 0.000 1.241 287 R CA -0.023 56.072 56.100 -0.009 0.000 1.141 287 R CB 0.062 30.361 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 -0.022 174.625 174.700 -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 -0.236 120.250 120.570 -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 -0.726 60.437 61.300 -0.230 0.000 1.151 289 I CB 1.701 39.422 38.000 -0.466 0.000 1.293 289 I HN 0.599 nan 8.210 nan 0.000 0.458 290 S N 6.478 122.097 115.700 -0.136 0.000 2.488 290 S HA 0.429 4.899 4.470 0.000 0.000 0.310 290 S C -0.338 174.215 174.600 -0.078 0.000 1.093 290 S CA -0.599 57.544 58.200 -0.095 0.000 1.129 290 S CB 0.051 63.216 63.200 -0.058 0.000 0.989 290 S HN 0.507 nan 8.310 nan 0.000 0.479 291 K N 3.367 123.720 120.400 -0.079 0.000 2.203 291 K HA 0.442 4.762 4.320 0.000 0.000 0.251 291 K C -0.222 176.387 176.600 0.014 0.000 0.944 291 K CA -0.796 55.480 56.287 -0.018 0.000 0.829 291 K CB 1.093 33.601 32.500 0.013 0.000 1.125 291 K HN 0.526 nan 8.250 nan 0.000 0.430 292 N N 0.239 118.960 118.700 0.035 0.000 2.317 292 N HA 0.270 5.010 4.740 0.000 0.000 0.245 292 N C -0.285 175.258 175.510 0.056 0.000 1.294 292 N CA 0.074 53.145 53.050 0.036 0.000 0.924 292 N CB 0.536 39.043 38.487 0.034 0.000 1.186 292 N HN 0.605 nan 8.380 nan 0.000 0.495 293 T N -3.891 110.689 114.554 0.045 0.000 2.883 293 T HA 0.661 5.011 4.350 0.000 0.000 0.301 293 T C -1.079 173.646 174.700 0.041 0.000 1.158 293 T CA -0.946 61.183 62.100 0.048 0.000 1.007 293 T CB 1.121 70.012 68.868 0.038 0.000 1.186 293 T HN 0.169 nan 8.240 nan 0.000 0.499 294 S N 1.529 117.253 115.700 0.039 0.000 2.640 294 S HA 0.643 5.113 4.470 0.000 0.000 0.320 294 S C -0.343 174.273 174.600 0.028 0.000 1.097 294 S CA -0.710 57.511 58.200 0.034 0.000 1.092 294 S CB 1.198 64.416 63.200 0.032 0.000 0.988 294 S HN 0.863 nan 8.310 nan 0.000 0.470 295 T N 2.757 117.334 114.554 0.038 0.000 2.895 295 T HA 0.779 5.129 4.350 0.000 0.000 0.283 295 T C -0.230 174.484 174.700 0.024 0.000 1.014 295 T CA -0.815 61.305 62.100 0.032 0.000 1.037 295 T CB 1.388 70.291 68.868 0.059 0.000 1.006 295 T HN 0.614 nan 8.240 nan 0.000 0.468 296 S N 1.184 116.862 115.700 -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 -0.373 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 0.463 56.310 56.100 -0.422 0.000 1.026 297 R CB 0.187 30.244 30.300 -0.406 0.000 0.948 297 R HN 0.866 nan 8.270 nan 0.000 0.417 298 T N 0.380 114.865 114.554 -0.115 0.000 2.934 298 T HA 0.172 4.522 4.350 0.000 0.000 0.283 298 T C -0.116 174.621 174.700 0.061 0.000 1.005 298 T CA -0.621 61.461 62.100 -0.030 0.000 1.041 298 T CB 1.536 70.390 68.868 -0.024 0.000 1.042 298 T HN 0.732 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 0.279 175.625 175.328 0.031 0.000 1.401 299 H CA -0.077 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 1.031 nan 8.280 nan 0.000 0.538 300 T N -0.967 113.567 114.554 -0.033 0.000 2.447 300 T HA -0.087 4.263 4.350 0.000 0.000 0.224 300 T C 0.641 175.332 174.700 -0.015 0.000 1.058 300 T CA 0.570 62.659 62.100 -0.019 0.000 1.224 300 T CB 0.230 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 2.375 118.102 115.700 0.045 0.000 2.690 301 S HA 0.333 4.803 4.470 0.000 0.000 0.291 301 S C 0.348 174.974 174.600 0.043 0.000 1.138 301 S CA -0.957 57.291 58.200 0.081 0.000 1.013 301 S CB 0.830 64.116 63.200 0.143 0.000 1.053 301 S HN 0.839 nan 8.310 nan 0.000 0.539 302 E N 0.553 120.770 120.200 0.028 0.000 2.468 302 E HA 0.057 4.407 4.350 0.000 0.000 0.263 302 E C 0.663 177.282 176.600 0.031 0.000 1.192 302 E CA 0.008 56.419 56.400 0.018 0.000 1.016 302 E CB 0.347 30.060 29.700 0.022 0.000 0.980 302 E HN 0.509 nan 8.360 nan 0.000 0.467 303 V N -0.910 118.999 119.914 -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 0.121 62.411 62.300 -0.018 0.000 0.912 303 V CB -0.032 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 0.343 56.382 56.048 -0.015 0.000 1.611 304 H CB -0.062 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 -0.506 174.419 174.900 0.041 0.000 0.809 305 G CA -0.265 44.878 45.100 0.070 0.000 0.700 305 G HN 0.621 nan 8.290 nan 0.000 0.367 306 N N -0.596 118.112 118.700 0.013 0.000 2.393 306 N HA 0.241 4.981 4.740 0.000 0.000 0.256 306 N C 0.018 175.503 175.510 -0.042 0.000 1.449 306 N CA 0.030 53.077 53.050 -0.005 0.000 0.887 306 N CB 0.323 38.817 38.487 0.013 0.000 1.374 306 N HN 0.274 nan 8.380 nan 0.000 0.503 307 A N 0.824 123.596 122.820 -0.080 0.000 2.331 307 A HA 0.376 4.696 4.320 0.000 0.000 0.283 307 A C 0.279 177.808 177.584 -0.092 0.000 1.142 307 A CA -0.346 51.627 52.037 -0.106 0.000 0.812 307 A CB 0.359 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 1.720 121.885 120.200 -0.060 0.000 1.858 308 E HA 0.233 4.583 4.350 0.000 0.000 0.278 308 E C -0.069 176.523 176.600 -0.014 0.000 1.172 308 E CA -0.251 56.133 56.400 -0.027 0.000 1.127 308 E CB -0.243 29.450 29.700 -0.012 0.000 1.084 308 E HN 0.516 nan 8.360 nan 0.000 0.455 309 V N 0.348 120.234 119.914 -0.045 0.000 2.539 309 V HA 0.209 4.329 4.120 0.000 0.000 0.292 309 V C 0.563 176.706 176.094 0.082 0.000 1.045 309 V CA -1.171 61.119 62.300 -0.018 0.000 0.945 309 V CB 0.969 32.605 31.823 -0.311 0.000 0.993 309 V HN 0.516 nan 8.190 nan 0.000 0.464 310 H N 3.470 122.563 119.070 0.037 0.000 2.948 310 H HA 0.255 4.811 4.556 -0.000 0.000 0.351 310 H C 1.160 176.566 175.328 0.130 0.000 1.079 310 H CA -0.035 56.054 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 2.855 125.760 122.820 0.142 0.000 2.292 311 A HA -0.120 4.200 4.320 0.000 0.000 0.209 311 A C 1.811 179.454 177.584 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 -1.786 113.912 115.700 -0.003 0.000 2.575 312 S HA 0.107 4.577 4.470 0.000 0.000 0.215 312 S C 1.121 175.647 174.600 -0.123 0.000 0.966 312 S CA -0.172 58.017 58.200 -0.018 0.000 0.911 312 S CB -0.363 62.899 63.200 0.104 0.000 0.780 312 S HN 0.681 nan 8.310 nan 0.000 0.514 313 F N 1.336 121.074 119.950 -0.354 0.000 2.293 313 F HA 0.109 4.636 4.527 -0.000 0.000 0.300 313 F C 0.569 176.109 175.800 -0.434 0.000 1.086 313 F CA 0.917 58.667 58.000 -0.417 0.000 1.375 313 F CB -0.070 38.650 39.000 -0.466 0.000 1.045 313 F HN 0.155 nan 8.300 nan 0.000 0.516 314 F N 0.558 120.464 119.950 -0.073 0.000 2.819 314 F HA 0.197 4.724 4.527 0.000 0.000 0.294 314 F C 0.380 176.117 175.800 -0.105 0.000 1.166 314 F CA -0.640 57.298 58.000 -0.104 0.000 1.374 314 F CB -0.530 38.474 39.000 0.006 0.000 0.956 314 F HN -0.176 nan 8.300 nan 0.000 0.509 315 D N -0.245 120.127 120.400 -0.046 0.000 2.569 315 D HA 0.411 5.051 4.640 0.000 0.000 0.266 315 D C 0.216 176.468 176.300 -0.081 0.000 1.164 315 D CA -0.412 53.571 54.000 -0.028 0.000 1.071 315 D CB 1.792 42.581 40.800 -0.018 0.000 1.183 315 D HN -0.113 nan 8.370 nan 0.000 0.613 316 I N 0.488 121.026 120.570 -0.054 0.000 2.342 316 I HA 0.212 4.382 4.170 0.000 0.000 0.291 316 I C 1.542 177.617 176.117 -0.070 0.000 1.010 316 I CA 0.038 61.300 61.300 -0.063 0.000 1.308 316 I CB 1.012 38.990 38.000 -0.036 0.000 1.400 316 I HN 0.674 nan 8.210 nan 0.000 0.488 317 G N 4.572 113.318 108.800 -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 0.317 45.370 45.100 -0.078 0.000 0.625 317 G HN 0.938 nan 8.290 nan 0.000 0.541 318 G N -1.359 107.389 108.800 -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 0.983 175.806 174.900 -0.130 0.000 1.198 318 G CA 1.009 46.068 45.100 -0.068 0.000 0.876 318 G HN 1.308 nan 8.290 nan 0.000 0.478 319 S N 0.266 115.925 115.700 -0.068 0.000 2.443 319 S HA -0.253 4.217 4.470 0.000 0.000 0.241 319 S C 1.252 175.704 174.600 -0.247 0.000 1.257 319 S CA 1.245 59.407 58.200 -0.064 0.000 1.628 319 S CB -1.156 62.006 63.200 -0.064 0.000 2.116 319 S HN 0.839 nan 8.310 nan 0.000 0.638 320 V N 3.729 123.395 119.914 -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 62.905 62.300 -0.531 0.000 1.458 320 V CB -0.493 31.061 31.823 -0.448 0.000 1.506 320 V HN 0.761 nan 8.190 nan 0.000 0.498 321 S N 2.230 117.839 115.700 -0.152 0.000 2.537 321 S HA 0.002 4.472 4.470 0.000 0.000 0.240 321 S C 1.486 176.022 174.600 -0.106 0.000 0.981 321 S CA 0.357 58.516 58.200 -0.069 0.000 0.948 321 S CB -0.424 62.778 63.200 0.004 0.000 0.759 321 S HN 1.684 nan 8.310 nan 0.000 0.531 322 A N 0.493 123.217 122.820 -0.160 0.000 2.511 322 A HA 0.086 4.406 4.320 0.000 0.000 0.297 322 A C 1.720 179.131 177.584 -0.290 0.000 1.476 322 A CA 0.957 52.877 52.037 -0.195 0.000 0.757 322 A CB -2.127 16.766 19.000 -0.180 0.000 1.072 322 A HN 2.100 nan 8.150 nan 0.000 0.413 323 G N -1.676 106.990 108.800 -0.224 0.000 5.356 323 G HA2 -0.073 3.887 3.960 0.000 0.000 0.309 323 G HA3 -0.073 3.887 3.960 0.000 0.000 0.309 323 G C 0.140 174.889 174.900 -0.251 0.000 1.451 323 G CA 0.812 45.716 45.100 -0.328 0.000 0.978 323 G HN 2.257 nan 8.290 nan 0.000 0.771 324 F N 1.230 121.141 119.950 -0.064 0.000 2.556 324 F HA 0.874 5.401 4.527 -0.000 0.000 0.314 324 F C 0.037 175.810 175.800 -0.047 0.000 1.106 324 F CA -0.837 57.060 58.000 -0.170 0.000 0.911 324 F CB 1.787 40.557 39.000 -0.384 0.000 1.190 324 F HN 0.887 nan 8.300 nan 0.000 0.448 325 S N 1.146 116.944 115.700 0.162 0.000 2.697 325 S HA 0.522 4.992 4.470 0.000 0.000 0.289 325 S C -1.183 173.501 174.600 0.141 0.000 1.149 325 S CA -1.244 57.044 58.200 0.148 0.000 0.850 325 S CB 1.384 64.624 63.200 0.067 0.000 1.151 325 S HN 0.623 nan 8.310 nan 0.000 0.491 326 N N 1.529 120.305 118.700 0.126 0.000 2.411 326 N HA 0.362 5.102 4.740 0.000 0.000 0.261 326 N C -0.343 175.224 175.510 0.096 0.000 1.248 326 N CA 0.767 53.889 53.050 0.121 0.000 0.885 326 N CB 0.810 39.357 38.487 0.100 0.000 1.062 326 N HN 0.726 nan 8.380 nan 0.000 0.471 327 S N 2.149 117.914 115.700 0.108 0.000 2.758 327 S HA 0.068 4.538 4.470 0.000 0.000 0.278 327 S C -2.089 172.574 174.600 0.104 0.000 0.905 327 S CA -0.888 57.367 58.200 0.092 0.000 0.960 327 S CB 0.179 63.419 63.200 0.068 0.000 1.211 327 S HN 0.531 nan 8.310 nan 0.000 0.462 328 N N 1.735 120.497 118.700 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 0.680 116.405 115.700 0.041 0.000 2.668 329 S HA 0.480 4.950 4.470 0.000 0.000 0.277 329 S C -1.114 173.462 174.600 -0.039 0.000 1.170 329 S CA -0.670 57.538 58.200 0.014 0.000 0.994 329 S CB 0.310 63.517 63.200 0.012 0.000 1.051 329 S HN 0.487 nan 8.310 nan 0.000 0.484 330 S N 3.114 118.790 115.700 -0.041 0.000 2.482 330 S HA 0.710 5.180 4.470 0.000 0.000 0.303 330 S C -0.482 174.091 174.600 -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 2.819 117.343 114.554 -0.050 0.000 2.771 331 T HA 0.557 4.907 4.350 0.000 0.000 0.281 331 T C 0.053 174.743 174.700 -0.017 0.000 0.982 331 T CA -0.576 61.508 62.100 -0.027 0.000 0.978 331 T CB 0.879 69.732 68.868 -0.025 0.000 0.930 331 T HN 0.836 nan 8.240 nan 0.000 0.447 332 V N 1.517 121.427 119.914 -0.008 0.000 2.532 332 V HA 0.970 5.090 4.120 0.000 0.000 0.295 332 V C -0.061 176.034 176.094 0.001 0.000 1.041 332 V CA -1.182 61.120 62.300 0.003 0.000 0.926 332 V CB 1.059 32.887 31.823 0.008 0.000 0.992 332 V HN 0.957 nan 8.190 nan 0.000 0.457 333 A N 5.618 128.443 122.820 0.009 0.000 2.343 333 A HA 0.859 5.179 4.320 0.000 0.000 0.316 333 A C -0.447 177.161 177.584 0.040 0.000 1.104 333 A CA -0.806 51.235 52.037 0.007 0.000 0.768 333 A CB 0.836 19.832 19.000 -0.006 0.000 1.213 333 A HN 0.900 nan 8.150 nan 0.000 0.456 334 I N 1.645 122.253 120.570 0.063 0.000 2.396 334 I HA 0.171 4.341 4.170 0.000 0.000 0.292 334 I C 0.061 176.293 176.117 0.191 0.000 0.999 334 I CA -0.747 60.632 61.300 0.131 0.000 1.310 334 I CB 1.202 39.319 38.000 0.197 0.000 1.404 334 I HN 0.598 nan 8.210 nan 0.000 0.496 335 D N 5.843 126.370 120.400 0.212 0.000 2.472 335 D HA -0.099 4.541 4.640 0.000 0.000 0.248 335 D C 1.179 177.723 176.300 0.407 0.000 1.174 335 D CA 0.265 54.435 54.000 0.284 0.000 0.883 335 D CB 0.672 41.584 40.800 0.187 0.000 1.149 335 D HN 0.588 nan 8.370 nan 0.000 0.488 336 H N 1.529 120.724 119.070 0.209 0.000 2.544 336 H HA 0.113 4.669 4.556 -0.000 0.000 0.269 336 H C 0.681 176.189 175.328 0.301 0.000 0.970 336 H CA -0.333 55.881 56.048 0.277 0.000 1.219 336 H CB -0.320 29.563 29.762 0.202 0.000 1.421 336 H HN 0.055 nan 8.280 nan 0.000 0.555 337 S N 0.631 116.240 115.700 -0.153 0.000 2.700 337 S HA 0.251 4.721 4.470 0.000 0.000 0.250 337 S C 0.654 175.283 174.600 0.048 0.000 1.355 337 S CA -0.200 57.913 58.200 -0.145 0.000 0.970 337 S CB 0.272 63.435 63.200 -0.062 0.000 0.975 337 S HN 0.270 nan 8.310 nan 0.000 0.563 338 L N 0.216 121.485 121.223 0.078 0.000 2.346 338 L HA 0.511 4.851 4.340 0.000 0.000 0.274 338 L C 0.850 177.770 176.870 0.084 0.000 1.007 338 L CA -0.345 54.553 54.840 0.095 0.000 0.818 338 L CB 1.826 43.948 42.059 0.105 0.000 1.284 338 L HN 0.614 nan 8.230 nan 0.000 0.424 339 S N 1.377 117.101 115.700 0.040 0.000 2.641 339 S HA 0.359 4.829 4.470 0.000 0.000 0.239 339 S C 0.880 175.480 174.600 -0.000 0.000 1.081 339 S CA -0.114 58.092 58.200 0.010 0.000 0.904 339 S CB 0.344 63.538 63.200 -0.010 0.000 0.803 339 S HN 0.448 nan 8.310 nan 0.000 0.510 340 L N 0.697 121.922 121.223 0.004 0.000 2.928 340 L HA 0.562 4.902 4.340 0.000 0.000 0.162 340 L C 1.958 178.837 176.870 0.015 0.000 1.540 340 L CA -0.110 54.731 54.840 0.001 0.000 1.836 340 L CB -0.451 41.605 42.059 -0.005 0.000 2.626 340 L HN 0.291 nan 8.230 nan 0.000 0.549 341 A N -0.017 122.812 122.820 0.014 0.000 2.961 341 A HA 0.120 4.440 4.320 0.000 0.000 0.170 341 A C 1.283 178.888 177.584 0.036 0.000 1.374 341 A CA 0.876 52.926 52.037 0.022 0.000 0.794 341 A CB -1.388 17.621 19.000 0.015 0.000 1.008 341 A HN 0.751 nan 8.150 nan 0.000 0.519 342 G N 0.268 109.086 108.800 0.031 0.000 3.820 342 G HA2 0.412 4.372 3.960 0.000 0.000 0.293 342 G HA3 0.412 4.372 3.960 0.000 0.000 0.293 342 G C 0.098 175.018 174.900 0.033 0.000 1.152 342 G CA 0.308 45.426 45.100 0.031 0.000 0.921 342 G HN 0.799 nan 8.290 nan 0.000 0.544 343 E N 0.380 120.603 120.200 0.038 0.000 2.641 343 E HA 0.128 4.478 4.350 0.000 0.000 0.272 343 E C -0.248 176.397 176.600 0.075 0.000 0.990 343 E CA 0.305 56.735 56.400 0.050 0.000 0.971 343 E CB 0.579 30.305 29.700 0.043 0.000 0.967 343 E HN 0.220 nan 8.360 nan 0.000 0.464 344 R N 0.940 121.500 120.500 0.099 0.000 2.629 344 R HA 0.262 4.602 4.340 0.000 0.000 0.266 344 R C -1.329 175.072 176.300 0.168 0.000 1.051 344 R CA -0.733 55.446 56.100 0.131 0.000 0.895 344 R CB 2.288 32.642 30.300 0.089 0.000 1.246 344 R HN 0.736 nan 8.270 nan 0.000 0.459 345 T N 1.622 116.309 114.554 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 62.770 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 2.237 123.607 121.300 0.118 0.000 2.304 346 W HA -0.116 4.543 4.660 -0.000 0.000 0.315 346 W C 2.455 179.027 176.519 0.088 0.000 1.233 346 W CA 1.626 59.068 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 0.243 123.206 122.820 0.238 0.000 1.848 347 A HA -0.279 4.041 4.320 0.000 0.000 0.217 347 A C 1.970 179.567 177.584 0.022 0.000 1.220 347 A CA 2.280 54.307 52.037 -0.016 0.000 0.645 347 A CB -1.057 17.942 19.000 -0.001 0.000 0.842 347 A HN 0.257 nan 8.150 nan 0.000 0.451 348 E N -0.541 119.698 120.200 0.066 0.000 2.160 348 E HA -0.135 4.215 4.350 0.000 0.000 0.195 348 E C 2.117 178.743 176.600 0.044 0.000 0.991 348 E CA 1.613 58.043 56.400 0.051 0.000 0.810 348 E CB -0.849 28.885 29.700 0.057 0.000 0.742 348 E HN 0.680 nan 8.360 nan 0.000 0.466 349 T N 0.864 115.456 114.554 0.064 0.000 2.849 349 T HA -0.128 4.222 4.350 0.000 0.000 0.270 349 T C 1.874 176.584 174.700 0.016 0.000 1.066 349 T CA 1.279 63.403 62.100 0.040 0.000 1.130 349 T CB -0.073 68.818 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 0.314 4.794 4.480 0.000 0.000 0.262 350 M C 1.318 177.620 176.300 0.003 0.000 1.198 350 M CA 0.437 55.742 55.300 0.010 0.000 1.165 350 M CB 0.760 33.373 32.600 0.022 0.000 1.310 350 M HN 0.323 nan 8.290 nan 0.000 0.494 351 G N 2.342 111.142 108.800 -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 -0.718 174.177 174.900 -0.009 0.000 1.135 351 G CA -0.605 44.495 45.100 -0.001 0.000 0.975 351 G HN 0.289 nan 8.290 nan 0.000 0.511 352 L N 0.694 121.910 121.223 -0.011 0.000 2.322 352 L HA 0.653 4.993 4.340 0.000 0.000 0.281 352 L C -0.118 176.775 176.870 0.039 0.000 1.014 352 L CA -1.120 53.726 54.840 0.009 0.000 0.815 352 L CB 1.661 43.680 42.059 -0.065 0.000 1.247 352 L HN 0.232 nan 8.230 nan 0.000 0.421 353 N N 0.194 118.829 118.700 -0.108 0.000 2.357 353 N HA 0.241 4.981 4.740 0.000 0.000 0.284 353 N C 0.484 175.652 175.510 -0.569 0.000 1.236 353 N CA -0.594 52.239 53.050 -0.362 0.000 0.774 353 N CB 1.948 40.316 38.487 -0.198 0.000 1.534 353 N HN 0.415 nan 8.380 nan 0.000 0.478 354 T N 0.636 114.697 114.554 -0.821 0.000 2.837 354 T HA -0.207 4.143 4.350 0.000 0.000 0.266 354 T C 1.290 175.852 174.700 -0.230 0.000 1.077 354 T CA 1.959 63.718 62.100 -0.569 0.000 1.133 354 T CB -0.095 68.556 68.868 -0.362 0.000 0.830 354 T HN 0.677 nan 8.240 nan 0.000 0.512 355 A N 0.383 123.097 122.820 -0.176 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 -0.278 51.709 52.037 -0.085 0.000 0.903 355 A CB 0.344 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 -0.093 120.280 120.400 -0.045 0.000 2.449 356 D HA 0.532 5.172 4.640 0.000 0.000 0.250 356 D C -0.396 175.934 176.300 0.051 0.000 1.050 356 D CA 0.244 54.245 54.000 0.001 0.000 1.024 356 D CB 1.806 42.604 40.800 -0.004 0.000 1.218 356 D HN 0.200 nan 8.370 nan 0.000 0.566 357 T N -2.524 112.067 114.554 0.063 0.000 2.928 357 T HA 0.695 5.045 4.350 0.000 0.000 0.296 357 T C -0.704 174.061 174.700 0.108 0.000 1.000 357 T CA -0.923 61.233 62.100 0.095 0.000 0.989 357 T CB 1.507 70.420 68.868 0.075 0.000 1.005 357 T HN 0.366 nan 8.240 nan 0.000 0.442 358 A N 3.881 126.801 122.820 0.167 0.000 2.301 358 A HA 0.783 5.103 4.320 0.000 0.000 0.312 358 A C 0.510 178.192 177.584 0.164 0.000 1.182 358 A CA -1.127 51.032 52.037 0.202 0.000 0.826 358 A CB 0.578 19.819 19.000 0.402 0.000 1.134 358 A HN 1.072 nan 8.150 nan 0.000 0.501 359 R N 1.714 122.286 120.500 0.120 0.000 2.540 359 R HA 0.759 5.099 4.340 0.000 0.000 0.287 359 R C -1.213 175.128 176.300 0.068 0.000 0.980 359 R CA -0.661 55.488 56.100 0.081 0.000 0.966 359 R CB 1.009 31.343 30.300 0.056 0.000 1.106 359 R HN 0.485 nan 8.270 nan 0.000 0.480 360 L N 1.635 122.885 121.223 0.045 0.000 2.330 360 L HA 0.596 4.936 4.340 0.000 0.000 0.271 360 L C -1.214 175.664 176.870 0.014 0.000 1.013 360 L CA -0.533 54.321 54.840 0.023 0.000 0.816 360 L CB 1.935 44.001 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 0.816 5.556 4.740 0.000 0.000 0.268 361 N C -2.087 173.419 175.510 -0.008 0.000 1.184 361 N CA 0.149 53.199 53.050 -0.000 0.000 0.875 361 N CB 2.382 40.869 38.487 0.001 0.000 1.630 361 N HN 1.004 nan 8.380 nan 0.000 0.486 362 A N 1.640 124.454 122.820 -0.009 0.000 2.586 362 A HA 0.541 4.861 4.320 0.000 0.000 0.290 362 A C -1.814 175.761 177.584 -0.016 0.000 1.086 362 A CA -0.760 51.269 52.037 -0.013 0.000 0.665 362 A CB 1.086 20.078 19.000 -0.015 0.000 1.279 362 A HN 0.596 nan 8.150 nan 0.000 0.423 363 N N 0.311 119.001 118.700 -0.016 0.000 2.392 363 N HA 0.677 5.417 4.740 0.000 0.000 0.283 363 N C -0.961 174.533 175.510 -0.026 0.000 1.003 363 N CA -0.087 52.953 53.050 -0.016 0.000 0.892 363 N CB 1.610 40.090 38.487 -0.010 0.000 1.193 363 N HN 0.732 nan 8.380 nan 0.000 0.487 364 I N -1.358 119.186 120.570 -0.044 0.000 3.174 364 I HA 0.693 4.863 4.170 0.000 0.000 0.313 364 I C -0.707 175.365 176.117 -0.075 0.000 1.155 364 I CA -1.198 60.056 61.300 -0.077 0.000 0.977 364 I CB 1.707 39.615 38.000 -0.152 0.000 1.248 364 I HN 0.412 nan 8.210 nan 0.000 0.453 365 R N 1.165 121.611 120.500 -0.091 0.000 2.535 365 R HA 0.511 4.851 4.340 0.000 0.000 0.274 365 R C -1.951 174.308 176.300 -0.069 0.000 1.090 365 R CA -0.786 55.318 56.100 0.005 0.000 0.930 365 R CB 0.628 31.019 30.300 0.151 0.000 1.223 365 R HN 0.574 nan 8.270 nan 0.000 0.441 366 Y N 1.014 121.357 120.300 0.070 0.000 2.397 366 Y HA 0.314 4.865 4.550 0.001 0.000 0.335 366 Y C 0.571 176.406 175.900 -0.110 0.000 1.213 366 Y CA 0.016 58.086 58.100 -0.050 0.000 1.391 366 Y CB 1.308 39.715 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 -1.362 174.440 176.094 -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 33.016 31.823 -0.868 0.000 1.008 367 V HN 0.838 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 0.880 176.217 175.510 -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 40.079 38.487 -0.279 0.000 1.127 368 N HN 0.802 nan 8.380 nan 0.000 0.509 369 T N 0.831 115.239 114.554 -0.243 0.000 3.067 369 T HA 0.187 4.537 4.350 0.000 0.000 0.257 369 T C 1.151 175.746 174.700 -0.175 0.000 1.105 369 T CA 0.514 62.517 62.100 -0.162 0.000 1.104 369 T CB -0.447 68.385 68.868 -0.060 0.000 0.925 369 T HN 0.416 nan 8.240 nan 0.000 0.498 370 G N 1.054 109.701 108.800 -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 46.079 45.100 -0.345 0.000 1.094 370 G HN 0.583 nan 8.290 nan 0.000 0.581 371 T N -4.126 110.297 114.554 -0.218 0.000 3.087 371 T HA 0.625 4.975 4.350 0.000 0.000 0.283 371 T C 0.232 174.927 174.700 -0.009 0.000 0.956 371 T CA 0.844 62.898 62.100 -0.075 0.000 0.894 371 T CB 0.266 69.134 68.868 0.000 0.000 1.160 371 T HN 1.293 nan 8.240 nan 0.000 0.532 372 A N 2.548 125.354 122.820 -0.024 0.000 2.449 372 A HA 0.857 5.177 4.320 0.000 0.000 0.302 372 A C -3.136 174.468 177.584 0.034 0.000 1.048 372 A CA -2.042 50.071 52.037 0.125 0.000 0.708 372 A CB 1.719 20.962 19.000 0.405 0.000 1.274 372 A HN 0.179 nan 8.150 nan 0.000 0.410 373 P HA 0.461 nan 4.420 nan 0.000 0.278 373 P C -0.800 176.637 177.300 0.228 0.000 1.238 373 P CA -0.049 63.120 63.100 0.115 0.000 0.794 373 P CB 0.986 32.776 31.700 0.152 0.000 0.955 374 I N 2.583 123.180 120.570 0.046 0.000 2.392 374 I HA 0.190 4.360 4.170 0.000 0.000 0.295 374 I C 0.805 177.021 176.117 0.164 0.000 0.985 374 I CA -0.591 60.784 61.300 0.126 0.000 1.221 374 I CB 1.193 39.124 38.000 -0.116 0.000 1.366 374 I HN 0.346 nan 8.210 nan 0.000 0.467 375 Y N 4.039 124.426 120.300 0.144 0.000 2.458 375 Y HA 0.035 4.585 4.550 -0.001 0.000 0.254 375 Y C 1.289 177.236 175.900 0.079 0.000 1.120 375 Y CA -0.011 58.153 58.100 0.108 0.000 1.282 375 Y CB 0.200 38.733 38.460 0.123 0.000 1.109 375 Y HN 0.712 nan 8.280 nan 0.000 0.526 376 N N -2.424 116.388 118.700 0.187 0.000 2.796 376 N HA -0.007 4.733 4.740 0.000 0.000 0.334 376 N C -0.287 175.250 175.510 0.046 0.000 1.095 376 N CA -0.022 53.094 53.050 0.110 0.000 1.617 376 N CB 0.320 38.881 38.487 0.122 0.000 0.807 376 N HN -0.210 nan 8.380 nan 0.000 1.462 377 V N 2.191 122.142 119.914 0.061 0.000 2.790 377 V HA 0.018 4.138 4.120 0.000 0.000 0.304 377 V C 0.128 176.196 176.094 -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 6.989 128.134 121.223 -0.130 0.000 2.333 378 L HA 0.618 4.958 4.340 0.000 0.000 0.269 378 L C -2.324 174.430 176.870 -0.193 0.000 1.010 378 L CA -1.945 52.718 54.840 -0.294 0.000 0.818 378 L CB 1.895 43.596 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 -0.743 176.579 177.300 0.037 0.000 1.183 379 P CA 0.071 63.172 63.100 0.002 0.000 0.763 379 P CB 0.210 31.940 31.700 0.050 0.000 0.807 380 T N 1.752 116.348 114.554 0.069 0.000 4.098 380 T HA 0.104 4.454 4.350 0.000 0.000 0.291 380 T C 0.542 175.298 174.700 0.092 0.000 1.440 380 T CA -0.066 62.076 62.100 0.071 0.000 1.164 380 T CB -0.933 67.966 68.868 0.052 0.000 1.313 380 T HN 0.331 nan 8.240 nan 0.000 0.951 381 T N 2.638 117.272 114.554 0.134 0.000 2.870 381 T HA 0.314 4.664 4.350 0.000 0.000 0.300 381 T C 0.435 175.179 174.700 0.074 0.000 0.989 381 T CA -0.639 61.531 62.100 0.117 0.000 1.139 381 T CB 0.187 69.144 68.868 0.150 0.000 0.920 381 T HN 0.491 nan 8.240 nan 0.000 0.537 382 S N 5.289 121.022 115.700 0.055 0.000 2.501 382 S HA 0.557 5.027 4.470 0.000 0.000 0.301 382 S C -0.406 174.210 174.600 0.026 0.000 1.096 382 S CA -1.080 57.142 58.200 0.037 0.000 1.063 382 S CB 1.248 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 3.892 125.125 121.223 0.017 0.000 2.255 383 L HA 0.542 4.882 4.340 0.000 0.000 0.289 383 L C -1.079 175.795 176.870 0.007 0.000 1.046 383 L CA -0.594 54.251 54.840 0.008 0.000 0.816 383 L CB 0.660 42.720 42.059 0.002 0.000 1.197 383 L HN 0.634 nan 8.230 nan 0.000 0.427 384 V N 5.199 125.116 119.914 0.005 0.000 2.834 384 V HA 0.459 4.579 4.120 0.000 0.000 0.313 384 V C -0.397 175.693 176.094 -0.006 0.000 1.060 384 V CA -0.779 61.522 62.300 0.001 0.000 0.989 384 V CB 2.039 33.863 31.823 0.002 0.000 1.041 384 V HN 0.580 nan 8.190 nan 0.000 0.459 385 L N 2.884 124.102 121.223 -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 0.771 42.818 42.059 -0.019 0.000 1.253 385 L HN 1.000 nan 8.230 nan 0.000 0.406 386 G N 4.697 113.482 108.800 -0.026 0.000 2.779 386 G HA2 -0.309 3.652 3.960 0.000 0.000 0.284 386 G HA3 -0.309 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 0.454 45.537 45.100 -0.027 0.000 0.983 386 G HN 0.652 nan 8.290 nan 0.000 0.555 387 K N 0.872 121.261 120.400 -0.019 0.000 2.436 387 K HA 0.210 4.530 4.320 0.000 0.000 0.198 387 K C 1.297 177.890 176.600 -0.011 0.000 1.174 387 K CA 0.982 57.258 56.287 -0.017 0.000 0.951 387 K CB 0.549 33.037 32.500 -0.020 0.000 1.040 387 K HN 0.608 nan 8.250 nan 0.000 0.536 388 N N -1.059 117.635 118.700 -0.009 0.000 1.899 388 N HA -0.049 4.691 4.740 0.000 0.000 0.223 388 N C -0.638 174.871 175.510 -0.001 0.000 1.411 388 N CA -0.279 52.768 53.050 -0.005 0.000 0.737 388 N CB 0.100 38.582 38.487 -0.008 0.000 1.100 388 N HN -0.151 nan 8.380 nan 0.000 0.527 389 Q N 1.934 121.733 119.800 -0.002 0.000 2.489 389 Q HA 0.101 4.441 4.340 0.000 0.000 0.231 389 Q C -0.350 175.653 176.000 0.005 0.000 1.273 389 Q CA 0.154 55.959 55.803 0.003 0.000 0.898 389 Q CB -0.117 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 -0.256 114.302 114.554 0.008 0.000 2.771 390 T HA 0.123 4.473 4.350 0.000 0.000 0.277 390 T C 1.161 175.868 174.700 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 69.075 68.868 0.012 0.000 0.876 390 T HN 0.476 nan 8.240 nan 0.000 0.545 391 L N 1.855 123.084 121.223 0.011 0.000 2.156 391 L HA 0.317 4.657 4.340 0.000 0.000 0.208 391 L C 1.430 178.309 176.870 0.016 0.000 1.095 391 L CA 0.764 55.612 54.840 0.013 0.000 0.770 391 L CB -0.544 41.519 42.059 0.008 0.000 0.914 391 L HN 0.957 nan 8.230 nan 0.000 0.439 392 A N -0.779 122.050 122.820 0.015 0.000 2.571 392 A HA 0.473 4.793 4.320 0.000 0.000 0.296 392 A C -0.583 177.012 177.584 0.018 0.000 1.005 392 A CA -0.380 51.667 52.037 0.017 0.000 0.682 392 A CB 0.552 19.561 19.000 0.016 0.000 1.292 392 A HN 0.017 nan 8.150 nan 0.000 0.420 393 T N 0.240 114.807 114.554 0.022 0.000 2.809 393 T HA 0.647 4.997 4.350 0.000 0.000 0.296 393 T C -0.224 174.496 174.700 0.033 0.000 1.015 393 T CA -0.348 61.769 62.100 0.028 0.000 0.954 393 T CB -0.069 68.816 68.868 0.029 0.000 0.950 393 T HN 0.976 nan 8.240 nan 0.000 0.450 394 I N 2.096 122.690 120.570 0.040 0.000 2.337 394 I HA 0.428 4.598 4.170 0.000 0.000 0.291 394 I C 0.597 176.759 176.117 0.075 0.000 1.046 394 I CA -0.597 60.733 61.300 0.050 0.000 1.324 394 I CB 0.839 38.864 38.000 0.042 0.000 1.409 394 I HN 0.622 nan 8.210 nan 0.000 0.494 395 K N 5.553 125.987 120.400 0.056 0.000 3.202 395 K HA 0.441 4.761 4.320 0.000 0.000 0.206 395 K C 0.106 176.721 176.600 0.025 0.000 1.142 395 K CA -0.533 55.780 56.287 0.044 0.000 0.979 395 K CB 0.632 33.151 32.500 0.031 0.000 0.863 395 K HN 0.854 nan 8.250 nan 0.000 0.479 396 A N 2.671 125.514 122.820 0.038 0.000 2.589 396 A HA -0.133 4.187 4.320 0.000 0.000 0.259 396 A C -0.151 177.417 177.584 -0.027 0.000 1.000 396 A CA 0.715 52.757 52.037 0.007 0.000 0.847 396 A CB -0.296 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 1.816 122.209 120.400 -0.011 0.000 2.620 397 K HA -0.073 4.247 4.320 0.000 0.000 0.278 397 K C 0.267 176.854 176.600 -0.022 0.000 0.967 397 K CA 0.786 57.067 56.287 -0.010 0.000 1.017 397 K CB 0.201 32.702 32.500 0.002 0.000 0.853 397 K HN 0.785 nan 8.250 nan 0.000 0.504 398 E N 1.447 121.642 120.200 -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 0.779 119.489 118.700 0.017 0.000 2.889 399 N HA -0.353 4.387 4.740 0.000 0.000 0.234 399 N C 1.223 176.752 175.510 0.032 0.000 0.915 399 N CA 1.717 54.786 53.050 0.031 0.000 1.025 399 N CB -0.768 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 0.397 120.210 119.800 0.023 0.000 2.234 400 Q HA -0.097 4.243 4.340 0.000 0.000 0.206 400 Q C 0.958 176.988 176.000 0.050 0.000 0.980 400 Q CA 1.269 57.090 55.803 0.030 0.000 0.869 400 Q CB -0.207 28.544 28.738 0.021 0.000 0.912 400 Q HN 0.606 nan 8.270 nan 0.000 0.436 401 L N -2.315 118.942 121.223 0.057 0.000 2.322 401 L HA 0.589 4.929 4.340 0.000 0.000 0.279 401 L C 0.078 176.999 176.870 0.086 0.000 1.036 401 L CA -0.299 54.604 54.840 0.106 0.000 0.807 401 L CB 2.398 44.559 42.059 0.170 0.000 1.226 401 L HN -0.072 nan 8.230 nan 0.000 0.433 402 S N -0.232 115.514 115.700 0.076 0.000 2.687 402 S HA 0.226 4.696 4.470 0.000 0.000 0.247 402 S C 0.239 174.849 174.600 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 1.186 120.990 119.800 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 28.958 28.738 -0.166 0.000 1.260 403 Q HN 0.196 nan 8.270 nan 0.000 0.435 404 I N 1.631 122.077 120.570 -0.206 0.000 2.440 404 I HA 0.122 4.292 4.170 0.000 0.000 0.294 404 I C -0.481 175.513 176.117 -0.206 0.000 0.995 404 I CA -0.512 60.608 61.300 -0.299 0.000 1.306 404 I CB 0.942 38.651 38.000 -0.485 0.000 1.407 404 I HN 0.454 nan 8.210 nan 0.000 0.501 405 L N 6.949 128.073 121.223 -0.166 0.000 2.475 405 L HA 0.627 4.967 4.340 0.000 0.000 0.253 405 L C 0.401 177.183 176.870 -0.146 0.000 1.137 405 L CA -0.320 54.449 54.840 -0.118 0.000 1.058 405 L CB -0.742 41.268 42.059 -0.081 0.000 1.382 405 L HN 0.700 nan 8.230 nan 0.000 0.416 406 A N 4.894 127.632 122.820 -0.137 0.000 2.386 406 A HA 0.553 4.873 4.320 0.000 0.000 0.246 406 A C -2.299 175.219 177.584 -0.111 0.000 1.089 406 A CA -0.970 51.003 52.037 -0.106 0.000 0.790 406 A CB -0.538 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 0.140 31.794 31.700 -0.077 0.000 0.838 408 N N 1.296 119.922 118.700 -0.124 0.000 2.586 408 N HA -0.238 4.502 4.740 0.000 0.000 0.282 408 N C -0.568 174.894 175.510 -0.081 0.000 1.171 408 N CA 1.108 54.095 53.050 -0.104 0.000 0.733 408 N CB -1.341 37.122 38.487 -0.039 0.000 0.910 408 N HN 0.568 nan 8.380 nan 0.000 0.548 409 N N 0.400 119.011 118.700 -0.148 0.000 3.134 409 N HA 0.225 4.965 4.740 0.000 0.000 0.235 409 N C -1.629 173.806 175.510 -0.124 0.000 1.092 409 N CA -0.457 52.567 53.050 -0.044 0.000 1.038 409 N CB 0.549 39.005 38.487 -0.050 0.000 1.684 409 N HN 0.103 nan 8.380 nan 0.000 0.551 410 Y N 2.285 122.545 120.300 -0.067 0.000 2.307 410 Y HA 0.195 4.745 4.550 -0.000 0.000 0.324 410 Y C 1.396 177.278 175.900 -0.030 0.000 1.238 410 Y CA -0.233 57.841 58.100 -0.043 0.000 1.280 410 Y CB 0.362 38.801 38.460 -0.036 0.000 1.248 410 Y HN 0.629 nan 8.280 nan 0.000 0.508 411 Y N 4.131 124.487 120.300 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 0.794 58.940 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 0.227 63.185 63.100 -0.237 0.000 0.891 412 P CB 0.556 32.302 31.700 0.078 0.000 1.058 413 S N 4.413 120.019 115.700 -0.156 0.000 3.332 413 S HA -0.139 4.331 4.470 0.000 0.000 0.398 413 S C 1.643 176.206 174.600 -0.061 0.000 1.174 413 S CA 0.086 58.240 58.200 -0.077 0.000 0.953 413 S CB 0.033 63.179 63.200 -0.090 0.000 0.664 413 S HN 0.425 nan 8.310 nan 0.000 0.491 414 K N 2.562 122.920 120.400 -0.071 0.000 2.318 414 K HA -0.223 4.097 4.320 0.000 0.000 0.204 414 K C 1.005 177.544 176.600 -0.101 0.000 1.044 414 K CA 1.793 57.992 56.287 -0.146 0.000 0.932 414 K CB -0.634 31.726 32.500 -0.233 0.000 0.734 414 K HN 0.911 nan 8.250 nan 0.000 0.473 415 N N -0.021 118.635 118.700 -0.073 0.000 2.455 415 N HA 0.151 4.891 4.740 0.000 0.000 0.258 415 N C -0.112 175.368 175.510 -0.049 0.000 1.158 415 N CA -0.129 52.886 53.050 -0.058 0.000 0.893 415 N CB 0.098 38.555 38.487 -0.049 0.000 1.173 415 N HN -0.027 nan 8.380 nan 0.000 0.503 416 L N -1.564 119.630 121.223 -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 1.563 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 1.475 124.293 122.820 -0.004 0.000 2.438 417 A HA 0.506 4.826 4.320 0.000 0.000 0.280 417 A C -2.337 175.266 177.584 0.032 0.000 1.160 417 A CA -0.890 51.152 52.037 0.010 0.000 0.821 417 A CB -0.923 18.085 19.000 0.014 0.000 1.101 417 A HN 0.318 nan 8.150 nan 0.000 0.515 418 P HA 0.081 nan 4.420 nan 0.000 0.269 418 P C -0.247 177.084 177.300 0.053 0.000 1.211 418 P CA 0.105 63.230 63.100 0.042 0.000 0.781 418 P CB 0.395 32.102 31.700 0.012 0.000 0.877 419 I N 0.867 121.475 120.570 0.063 0.000 2.474 419 I HA 0.334 4.504 4.170 0.000 0.000 0.287 419 I C 0.634 176.757 176.117 0.009 0.000 1.048 419 I CA -0.434 60.894 61.300 0.048 0.000 1.383 419 I CB 0.899 38.927 38.000 0.046 0.000 1.412 419 I HN 0.317 nan 8.210 nan 0.000 0.531 420 A N 7.448 130.275 122.820 0.012 0.000 2.312 420 A HA 0.731 5.051 4.320 0.000 0.000 0.328 420 A C -0.496 177.087 177.584 -0.001 0.000 1.158 420 A CA -0.617 51.421 52.037 0.002 0.000 0.821 420 A CB 0.749 19.753 19.000 0.006 0.000 1.170 420 A HN 0.674 nan 8.150 nan 0.000 0.490 421 L N 1.835 123.054 121.223 -0.007 0.000 2.326 421 L HA 0.241 4.581 4.340 0.000 0.000 0.278 421 L C 0.258 177.130 176.870 0.004 0.000 1.092 421 L CA -0.739 54.098 54.840 -0.004 0.000 0.810 421 L CB 0.431 42.484 42.059 -0.010 0.000 1.153 421 L HN 0.795 nan 8.230 nan 0.000 0.439 422 N N 2.416 121.121 118.700 0.009 0.000 2.702 422 N HA -0.236 4.504 4.740 0.000 0.000 0.261 422 N C 0.281 175.798 175.510 0.011 0.000 0.965 422 N CA 1.023 54.080 53.050 0.012 0.000 0.795 422 N CB -0.246 38.249 38.487 0.014 0.000 0.909 422 N HN 0.810 nan 8.380 nan 0.000 0.546 423 A N -0.224 122.603 122.820 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 52.810 52.037 0.010 0.000 0.966 423 A CB 0.552 19.556 19.000 0.008 0.000 1.170 423 A HN 0.563 nan 8.150 nan 0.000 0.558 424 Q N -2.116 117.692 119.800 0.013 0.000 2.953 424 Q HA 0.296 4.636 4.340 0.000 0.000 0.293 424 Q C -1.546 174.464 176.000 0.017 0.000 0.884 424 Q CA -0.137 55.675 55.803 0.015 0.000 0.891 424 Q CB -0.683 28.064 28.738 0.015 0.000 1.683 424 Q HN 0.227 nan 8.270 nan 0.000 0.578 429 S N 0.425 116.133 115.700 0.014 0.000 2.593 429 S HA 0.246 4.716 4.470 0.000 0.000 0.235 429 S C 0.673 175.282 174.600 0.015 0.000 1.059 429 S CA 0.463 58.672 58.200 0.014 0.000 0.953 429 S CB 0.007 63.215 63.200 0.013 0.000 0.897 429 S HN 1.436 nan 8.310 nan 0.000 0.507 430 T N 1.940 116.504 114.554 0.016 0.000 2.929 430 T HA 0.650 5.000 4.350 0.000 0.000 0.331 430 T C -2.509 172.203 174.700 0.019 0.000 1.120 430 T CA -1.528 60.582 62.100 0.017 0.000 0.973 430 T CB 0.756 69.634 68.868 0.017 0.000 1.036 430 T HN -0.016 nan 8.240 nan 0.000 0.502 431 P HA 0.301 nan 4.420 nan 0.000 0.293 431 P C -0.240 177.075 177.300 0.025 0.000 1.285 431 P CA -0.631 62.482 63.100 0.022 0.000 0.775 431 P CB 0.447 32.161 31.700 0.024 0.000 1.351 432 I N -0.529 120.057 120.570 0.028 0.000 2.321 432 I HA 0.215 4.385 4.170 0.000 0.000 0.291 432 I C -0.054 176.089 176.117 0.043 0.000 0.998 432 I CA -0.261 61.058 61.300 0.032 0.000 1.227 432 I CB 1.257 39.273 38.000 0.028 0.000 1.368 432 I HN 0.091 nan 8.210 nan 0.000 0.466 433 T N 7.648 122.229 114.554 0.045 0.000 2.824 433 T HA 0.539 4.889 4.350 0.000 0.000 0.280 433 T C -0.322 174.420 174.700 0.069 0.000 0.995 433 T CA -0.489 61.646 62.100 0.058 0.000 1.009 433 T CB 1.310 70.208 68.868 0.050 0.000 0.955 433 T HN 0.522 nan 8.240 nan 0.000 0.452 434 M N 4.686 124.345 119.600 0.099 0.000 2.134 434 M HA 0.266 4.746 4.480 0.000 0.000 0.249 434 M C -0.692 175.710 176.300 0.169 0.000 0.955 434 M CA -0.831 54.542 55.300 0.121 0.000 1.037 434 M CB 0.775 33.450 32.600 0.125 0.000 2.110 434 M HN 0.758 nan 8.290 nan 0.000 0.449 435 N N 2.299 121.085 118.700 0.144 0.000 2.260 435 N HA -0.017 4.723 4.740 0.000 0.000 0.230 435 N C 0.518 176.171 175.510 0.237 0.000 1.323 435 N CA 0.007 53.158 53.050 0.169 0.000 0.897 435 N CB 0.317 38.881 38.487 0.129 0.000 1.146 435 N HN 0.509 nan 8.380 nan 0.000 0.460 436 Y N 0.217 120.565 120.300 0.080 0.000 1.979 436 Y HA -0.312 4.238 4.550 -0.000 0.000 0.262 436 Y C 1.777 177.749 175.900 0.119 0.000 1.142 436 Y CA 2.340 60.483 58.100 0.072 0.000 1.096 436 Y CB -0.993 37.477 38.460 0.017 0.000 0.958 436 Y HN 0.695 nan 8.280 nan 0.000 0.484 437 N N -0.498 118.322 118.700 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 1.828 54.936 53.050 0.096 0.000 0.880 437 N CB -0.377 38.170 38.487 0.099 0.000 1.042 437 N HN 0.583 nan 8.380 nan 0.000 0.446 438 Q N 0.036 119.890 119.800 0.090 0.000 2.030 438 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 438 Q C 1.965 178.012 176.000 0.079 0.000 0.986 438 Q CA 1.363 57.208 55.803 0.070 0.000 0.843 438 Q CB -0.329 28.456 28.738 0.078 0.000 0.904 438 Q HN 0.372 nan 8.270 nan 0.000 0.420 439 F N 1.684 121.614 119.950 -0.034 0.000 2.065 439 F HA -0.252 4.275 4.527 -0.000 0.000 0.298 439 F C 1.889 177.628 175.800 -0.100 0.000 1.112 439 F CA 1.403 59.378 58.000 -0.041 0.000 1.212 439 F CB -0.409 38.564 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 2.478 179.332 176.870 -0.025 0.000 1.074 440 L CA 2.046 56.911 54.840 0.043 0.000 0.760 440 L CB -0.945 41.050 42.059 -0.107 0.000 0.889 440 L HN 0.229 nan 8.230 nan 0.000 0.433 441 E N -0.167 120.011 120.200 -0.036 0.000 2.070 441 E HA -0.292 4.058 4.350 0.000 0.000 0.197 441 E C 2.108 178.640 176.600 -0.114 0.000 1.004 441 E CA 1.461 57.821 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 1.723 122.859 121.223 -0.145 0.000 2.012 442 L HA -0.225 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 56.734 54.840 -0.207 0.000 0.748 442 L CB -0.488 41.390 42.059 -0.303 0.000 0.891 442 L HN 0.088 nan 8.230 nan 0.000 0.431 443 E N -0.792 119.218 120.200 -0.318 0.000 2.265 443 E HA -0.278 4.072 4.350 0.000 0.000 0.196 443 E C 2.160 178.522 176.600 -0.397 0.000 0.996 443 E CA 1.009 57.116 56.400 -0.489 0.000 0.832 443 E CB -0.018 29.540 29.700 -0.237 0.000 0.756 443 E HN 0.562 nan 8.360 nan 0.000 0.491 444 K N -0.313 119.940 120.400 -0.244 0.000 2.076 444 K HA -0.066 4.254 4.320 0.000 0.000 0.204 444 K C 1.847 178.331 176.600 -0.193 0.000 1.051 444 K CA 1.687 57.855 56.287 -0.199 0.000 0.949 444 K CB 0.157 32.578 32.500 -0.133 0.000 0.726 444 K HN 0.172 nan 8.250 nan 0.000 0.443 445 T N -2.574 111.876 114.554 -0.174 0.000 2.971 445 T HA 0.203 4.553 4.350 0.000 0.000 0.252 445 T C 0.024 174.636 174.700 -0.147 0.000 1.022 445 T CA -0.374 61.639 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 -0.309 176.259 176.600 -0.054 0.000 0.955 446 K CA 0.757 56.965 56.287 -0.132 0.000 0.723 446 K CB -1.589 30.827 32.500 -0.140 0.000 1.382 446 K HN 0.915 nan 8.250 nan 0.000 0.461 447 Q N -0.687 119.080 119.800 -0.055 0.000 2.479 447 Q HA 0.686 5.026 4.340 0.000 0.000 0.276 447 Q C -1.389 174.592 176.000 -0.033 0.000 0.989 447 Q CA -1.241 54.543 55.803 -0.033 0.000 0.864 447 Q CB 1.502 30.216 28.738 -0.040 0.000 1.444 447 Q HN 0.129 nan 8.270 nan 0.000 0.388 448 L N 0.473 121.684 121.223 -0.020 0.000 2.250 448 L HA 0.767 5.107 4.340 0.000 0.000 0.252 448 L C -0.603 176.258 176.870 -0.014 0.000 1.054 448 L CA -1.161 53.667 54.840 -0.019 0.000 0.856 448 L CB 2.397 44.448 42.059 -0.014 0.000 1.443 448 L HN 0.747 nan 8.230 nan 0.000 0.427 449 R N 0.403 120.897 120.500 -0.011 0.000 2.750 449 R HA 0.701 5.041 4.340 0.000 0.000 0.281 449 R C -1.812 174.489 176.300 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 3.718 124.945 121.223 0.006 0.000 2.384 450 L HA 0.338 4.678 4.340 0.000 0.000 0.261 450 L C -1.222 175.669 176.870 0.034 0.000 1.024 450 L CA -0.727 54.124 54.840 0.018 0.000 0.899 450 L CB 1.633 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 -0.040 176.300 176.300 0.066 0.000 1.213 451 D CA 0.422 54.450 54.000 0.046 0.000 0.870 451 D CB 1.269 42.090 40.800 0.035 0.000 1.076 451 D HN 0.253 nan 8.370 nan 0.000 0.483 452 T N 1.801 116.408 114.554 0.089 0.000 2.855 452 T HA 0.375 4.725 4.350 0.000 0.000 0.281 452 T C 0.044 174.817 174.700 0.122 0.000 1.007 452 T CA -1.041 61.130 62.100 0.118 0.000 1.009 452 T CB 1.306 70.266 68.868 0.152 0.000 0.983 452 T HN 0.332 nan 8.240 nan 0.000 0.455 453 D N 1.362 121.836 120.400 0.123 0.000 2.478 453 D HA 0.134 4.774 4.640 0.000 0.000 0.274 453 D C 0.393 176.795 176.300 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 -0.101 175.715 176.000 -0.306 0.000 0.819 454 Q CA -0.259 55.455 55.803 -0.148 0.000 1.032 454 Q CB 1.276 29.829 28.738 -0.309 0.000 1.151 454 Q HN 0.299 nan 8.270 nan 0.000 0.487 455 V N 2.207 122.142 119.914 0.035 0.000 2.180 455 V HA 0.057 4.177 4.120 0.000 0.000 0.238 455 V C -0.499 175.750 176.094 0.259 0.000 1.337 455 V CA 0.208 62.553 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 5.099 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 0.185 109.210 108.800 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 -0.632 174.490 174.900 0.371 0.000 1.390 457 G CA -0.806 44.480 45.100 0.311 0.000 1.050 457 G HN 0.726 nan 8.290 nan 0.000 0.519 458 N N -1.592 117.236 118.700 0.213 0.000 2.294 458 N HA 0.367 5.107 4.740 0.000 0.000 0.248 458 N C -0.201 175.348 175.510 0.065 0.000 1.300 458 N CA -0.228 52.870 53.050 0.080 0.000 0.925 458 N CB 0.738 39.235 38.487 0.016 0.000 1.188 458 N HN 0.260 nan 8.380 nan 0.000 0.512 459 I N -0.095 120.380 120.570 -0.157 0.000 2.693 459 I HA 0.421 4.591 4.170 0.000 0.000 0.303 459 I C -0.412 175.551 176.117 -0.256 0.000 1.025 459 I CA -1.112 60.050 61.300 -0.229 0.000 1.086 459 I CB 1.857 39.487 38.000 -0.618 0.000 1.268 459 I HN 0.435 nan 8.210 nan 0.000 0.440 460 A N 3.176 125.835 122.820 -0.268 0.000 2.279 460 A HA 0.530 4.850 4.320 0.000 0.000 0.306 460 A C -0.134 177.383 177.584 -0.111 0.000 1.300 460 A CA -0.198 51.632 52.037 -0.345 0.000 0.925 460 A CB 0.401 19.002 19.000 -0.666 0.000 1.152 460 A HN 0.684 nan 8.150 nan 0.000 0.544 461 T N 1.636 116.115 114.554 -0.125 0.000 2.895 461 T HA 0.496 4.846 4.350 0.000 0.000 0.283 461 T C -0.496 174.200 174.700 -0.006 0.000 1.014 461 T CA -0.277 61.791 62.100 -0.053 0.000 1.037 461 T CB 0.361 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 3.561 123.787 120.300 -0.123 0.000 2.299 462 Y HA 0.439 4.989 4.550 0.000 0.000 0.335 462 Y C 0.338 176.031 175.900 -0.345 0.000 1.287 462 Y CA -0.447 57.521 58.100 -0.220 0.000 1.424 462 Y CB 0.708 39.004 38.460 -0.272 0.000 1.326 462 Y HN 0.694 nan 8.280 nan 0.000 0.567 463 N N 3.621 121.703 118.700 -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 -0.418 52.180 53.050 -0.752 0.000 0.790 463 N CB -0.214 38.035 38.487 -0.396 0.000 1.216 463 N HN 0.520 nan 8.380 nan 0.000 0.528 464 F N 0.538 120.267 119.950 -0.367 0.000 2.158 464 F HA -0.335 4.192 4.527 0.000 0.000 0.299 464 F C 2.082 177.808 175.800 -0.124 0.000 1.060 464 F CA 1.256 59.178 58.000 -0.129 0.000 1.284 464 F CB -0.293 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 0.672 120.891 120.200 0.032 0.000 2.002 465 E HA -0.237 4.113 4.350 0.000 0.000 0.205 465 E C 1.896 178.475 176.600 -0.035 0.000 1.020 465 E CA 1.951 58.355 56.400 0.008 0.000 0.856 465 E CB -0.945 28.745 29.700 -0.016 0.000 0.788 465 E HN 0.607 nan 8.360 nan 0.000 0.477 466 N N -1.081 117.561 118.700 -0.096 0.000 2.325 466 N HA 0.086 4.826 4.740 0.000 0.000 0.182 466 N C 0.991 176.433 175.510 -0.113 0.000 1.088 466 N CA 0.983 53.985 53.050 -0.080 0.000 0.879 466 N CB 0.587 39.031 38.487 -0.073 0.000 0.983 466 N HN 0.279 nan 8.380 nan 0.000 0.471 467 G N -0.095 108.547 108.800 -0.263 0.000 2.149 467 G HA2 -0.311 3.649 3.960 0.000 0.000 0.235 467 G HA3 -0.311 3.649 3.960 0.000 0.000 0.235 467 G C -0.293 174.478 174.900 -0.215 0.000 1.018 467 G CA 0.100 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 -0.380 119.962 120.500 -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 1.475 31.724 30.300 -0.085 0.000 1.133 468 R HN 0.084 nan 8.270 nan 0.000 0.484 469 V N 4.554 124.462 119.914 -0.011 0.000 2.383 469 V HA 0.443 4.563 4.120 0.000 0.000 0.275 469 V C 0.330 176.398 176.094 -0.044 0.000 1.036 469 V CA -0.411 61.892 62.300 0.006 0.000 0.889 469 V CB 1.166 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 -1.632 174.570 176.300 -0.164 0.000 1.107 470 R CA -0.675 55.362 56.100 -0.105 0.000 0.999 470 R CB 2.330 32.575 30.300 -0.091 0.000 1.209 470 R HN 0.464 nan 8.270 nan 0.000 0.486 471 V N 1.912 121.734 119.914 -0.154 0.000 2.347 471 V HA 0.162 4.282 4.120 0.000 0.000 0.280 471 V C -0.644 175.375 176.094 -0.125 0.000 1.021 471 V CA -0.601 61.590 62.300 -0.182 0.000 0.847 471 V CB 1.183 32.919 31.823 -0.145 0.000 0.990 471 V HN 0.717 nan 8.190 nan 0.000 0.444 472 D N 3.507 123.822 120.400 -0.143 0.000 2.352 472 D HA 0.139 4.779 4.640 0.000 0.000 0.245 472 D C 1.592 177.831 176.300 -0.101 0.000 1.224 472 D CA 0.154 54.080 54.000 -0.123 0.000 0.879 472 D CB 1.225 41.934 40.800 -0.151 0.000 1.057 472 D HN 0.755 nan 8.370 nan 0.000 0.491 473 T N 0.233 114.744 114.554 -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 0.657 62.727 62.100 -0.049 0.000 1.073 473 T CB -0.007 68.840 68.868 -0.034 0.000 0.884 473 T HN 0.366 nan 8.240 nan 0.000 0.550 474 G N 0.525 109.277 108.800 -0.080 0.000 2.559 474 G HA2 0.209 4.169 3.960 0.000 0.000 0.209 474 G HA3 0.209 4.169 3.960 0.000 0.000 0.209 474 G C 0.576 175.412 174.900 -0.108 0.000 1.151 474 G CA -0.360 44.688 45.100 -0.086 0.000 0.824 474 G HN 0.509 nan 8.290 nan 0.000 0.543 475 S N 1.774 117.386 115.700 -0.147 0.000 2.409 475 S HA 0.324 4.794 4.470 0.000 0.000 0.308 475 S C -0.467 174.003 174.600 -0.216 0.000 1.080 475 S CA -0.670 57.411 58.200 -0.198 0.000 1.081 475 S CB 0.513 63.555 63.200 -0.265 0.000 1.009 475 S HN 0.493 nan 8.310 nan 0.000 0.502 476 N N 2.336 120.944 118.700 -0.154 0.000 2.362 476 N HA 0.140 4.880 4.740 0.000 0.000 0.298 476 N C 0.601 176.073 175.510 -0.064 0.000 1.048 476 N CA -0.660 52.338 53.050 -0.085 0.000 0.858 476 N CB 0.707 39.199 38.487 0.008 0.000 1.218 476 N HN 0.508 nan 8.380 nan 0.000 0.488 477 W N 2.340 123.647 121.300 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 -0.719 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 -0.199 115.598 115.700 0.162 0.000 2.428 478 S HA -0.277 4.193 4.470 0.000 0.000 0.240 478 S C 1.379 175.996 174.600 0.028 0.000 1.036 478 S CA 1.938 60.166 58.200 0.047 0.000 1.009 478 S CB -0.395 62.821 63.200 0.028 0.000 0.803 478 S HN 0.483 nan 8.310 nan 0.000 0.486 479 E N -0.101 120.108 120.200 0.015 0.000 2.102 479 E HA 0.038 4.388 4.350 0.000 0.000 0.190 479 E C 1.853 178.441 176.600 -0.019 0.000 0.971 479 E CA 0.648 57.038 56.400 -0.017 0.000 0.821 479 E CB 0.027 29.698 29.700 -0.049 0.000 0.777 479 E HN 0.264 nan 8.360 nan 0.000 0.460 480 V N 1.431 121.329 119.914 -0.026 0.000 3.217 480 V HA -0.109 4.011 4.120 0.000 0.000 0.264 480 V C 1.989 178.127 176.094 0.073 0.000 1.135 480 V CA 0.800 63.082 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 1.893 56.821 54.840 0.146 0.000 0.745 481 L CB -1.427 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 0.217 482 P C 1.351 178.649 177.300 -0.003 0.000 1.162 482 P CA 1.401 64.505 63.100 0.006 0.000 0.901 482 P CB -0.080 31.621 31.700 0.002 0.000 0.793 483 Q N -0.941 118.857 119.800 -0.003 0.000 2.062 483 Q HA -0.204 4.136 4.340 0.000 0.000 0.209 483 Q C 2.209 178.199 176.000 -0.016 0.000 0.996 483 Q CA 1.596 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 -0.312 3.858 4.170 0.000 0.000 0.239 484 I C 2.475 178.536 176.117 -0.095 0.000 1.061 484 I CA 1.594 62.846 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 1.305 177.293 176.000 -0.021 0.000 0.985 485 Q CA 1.125 56.898 55.803 -0.050 0.000 0.881 485 Q CB -0.211 28.518 28.738 -0.014 0.000 0.917 485 Q HN 0.508 nan 8.270 nan 0.000 0.443 486 E N 0.008 120.198 120.200 -0.018 0.000 2.474 486 E HA 0.011 4.361 4.350 0.000 0.000 0.195 486 E C 0.627 177.222 176.600 -0.009 0.000 1.039 486 E CA 0.551 56.946 56.400 -0.008 0.000 0.881 486 E CB 0.913 30.610 29.700 -0.006 0.000 0.970 486 E HN 0.384 nan 8.360 nan 0.000 0.486 487 T N -1.907 112.638 114.554 -0.015 0.000 3.794 487 T HA 0.206 4.556 4.350 0.000 0.000 0.300 487 T C 0.022 174.713 174.700 -0.016 0.000 0.961 487 T CA -0.545 61.549 62.100 -0.010 0.000 1.025 487 T CB -0.247 68.619 68.868 -0.003 0.000 1.175 487 T HN -0.024 nan 8.240 nan 0.000 0.474 488 T N -1.033 113.507 114.554 -0.022 0.000 2.894 488 T HA 0.807 5.157 4.350 0.000 0.000 0.309 488 T C -0.637 174.056 174.700 -0.012 0.000 1.208 488 T CA -0.779 61.304 62.100 -0.028 0.000 1.016 488 T CB 1.640 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 2.352 125.165 122.820 -0.011 0.000 2.289 489 A HA 0.716 5.036 4.320 0.000 0.000 0.298 489 A C 0.368 177.961 177.584 0.014 0.000 1.208 489 A CA -0.780 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 3.526 124.057 120.500 0.051 0.000 2.338 490 R HA 0.604 4.944 4.340 0.000 0.000 0.317 490 R C -1.619 174.723 176.300 0.070 0.000 0.968 490 R CA -0.298 55.838 56.100 0.062 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 -0.112 176.083 176.117 0.129 0.000 1.026 491 I CA -0.998 60.354 61.300 0.087 0.000 1.078 491 I CB 2.015 40.109 38.000 0.157 0.000 1.249 491 I HN 0.344 nan 8.210 nan 0.000 0.429 492 I N 6.043 126.556 120.570 -0.094 0.000 2.353 492 I HA 0.418 4.588 4.170 0.000 0.000 0.293 492 I C -0.579 175.438 176.117 -0.168 0.000 0.992 492 I CA -0.331 60.859 61.300 -0.183 0.000 1.268 492 I CB 1.143 38.813 38.000 -0.550 0.000 1.387 492 I HN 0.405 nan 8.210 nan 0.000 0.478 493 F N 6.737 126.453 119.950 -0.390 0.000 2.613 493 F HA 0.476 5.003 4.527 -0.000 0.000 0.310 493 F C -0.819 174.741 175.800 -0.399 0.000 1.085 493 F CA -0.995 56.638 58.000 -0.610 0.000 0.945 493 F CB 1.830 40.004 39.000 -1.378 0.000 1.298 493 F HN 0.540 nan 8.300 nan 0.000 0.455 494 N N 2.220 120.166 118.700 -1.257 0.000 2.733 494 N HA 0.291 5.031 4.740 0.000 0.000 0.271 494 N C -0.216 174.732 175.510 -0.937 0.000 1.720 494 N CA -0.115 52.428 53.050 -0.844 0.000 0.803 494 N CB 0.592 38.797 38.487 -0.469 0.000 1.208 494 N HN 0.750 nan 8.380 nan 0.000 0.498 495 G N 1.222 109.257 108.800 -1.275 0.000 2.763 495 G HA2 -0.037 3.923 3.960 0.000 0.000 0.205 495 G HA3 -0.037 3.923 3.960 0.000 0.000 0.205 495 G C 1.150 176.107 174.900 0.096 0.000 1.137 495 G CA -0.051 44.799 45.100 -0.417 0.000 0.839 495 G HN 0.277 nan 8.290 nan 0.000 0.596 496 K N -0.105 120.386 120.400 0.152 0.000 2.107 496 K HA -0.080 4.240 4.320 0.000 0.000 0.211 496 K C 0.011 176.667 176.600 0.092 0.000 1.049 496 K CA 1.553 57.975 56.287 0.225 0.000 0.927 496 K CB -0.030 32.581 32.500 0.186 0.000 0.714 496 K HN 0.255 nan 8.250 nan 0.000 0.452 497 D N -2.176 118.221 120.400 -0.006 0.000 2.710 497 D HA 0.070 4.710 4.640 0.000 0.000 0.276 497 D C -0.544 175.685 176.300 -0.119 0.000 1.267 497 D CA -0.557 53.422 54.000 -0.036 0.000 0.772 497 D CB 0.992 41.787 40.800 -0.009 0.000 1.299 497 D HN -0.239 nan 8.370 nan 0.000 0.421 498 L N 1.641 122.778 121.223 -0.143 0.000 2.933 498 L HA 0.093 4.433 4.340 0.000 0.000 0.258 498 L C -0.280 176.495 176.870 -0.157 0.000 1.253 498 L CA 0.794 55.511 54.840 -0.205 0.000 1.096 498 L CB -2.249 39.640 42.059 -0.282 0.000 1.432 498 L HN 0.104 nan 8.230 nan 0.000 0.418 499 N N 0.014 118.630 118.700 -0.140 0.000 2.362 499 N HA 0.410 5.150 4.740 0.000 0.000 0.298 499 N C -0.381 175.034 175.510 -0.158 0.000 1.048 499 N CA -0.545 52.435 53.050 -0.115 0.000 0.858 499 N CB 1.777 40.232 38.487 -0.053 0.000 1.218 499 N HN 0.049 nan 8.380 nan 0.000 0.488 500 L N 1.585 122.707 121.223 -0.168 0.000 2.410 500 L HA 0.282 4.622 4.340 0.000 0.000 0.273 500 L C -0.462 176.331 176.870 -0.129 0.000 1.144 500 L CA -0.419 54.299 54.840 -0.203 0.000 0.863 500 L CB 0.029 41.947 42.059 -0.234 0.000 1.140 500 L HN 0.181 nan 8.230 nan 0.000 0.463 501 V N 3.028 122.892 119.914 -0.084 0.000 2.495 501 V HA 0.346 4.466 4.120 0.000 0.000 0.298 501 V C -0.058 176.093 176.094 0.094 0.000 1.031 501 V CA -0.733 61.593 62.300 0.043 0.000 0.871 501 V CB 1.772 33.704 31.823 0.182 0.000 0.988 501 V HN 0.742 nan 8.190 nan 0.000 0.432 502 E N 4.269 124.494 120.200 0.043 0.000 2.214 502 E HA 0.706 5.056 4.350 0.000 0.000 0.274 502 E C -1.020 175.616 176.600 0.060 0.000 0.977 502 E CA -0.840 55.591 56.400 0.053 0.000 0.827 502 E CB 1.148 30.867 29.700 0.033 0.000 1.130 502 E HN 0.513 nan 8.360 nan 0.000 0.394 503 R N 2.687 123.224 120.500 0.062 0.000 2.594 503 R HA 0.376 4.716 4.340 0.000 0.000 0.265 503 R C -1.201 175.100 176.300 0.002 0.000 1.070 503 R CA -0.700 55.383 56.100 -0.028 0.000 0.909 503 R CB 1.726 31.763 30.300 -0.439 0.000 1.243 503 R HN 0.634 nan 8.270 nan 0.000 0.455 504 R N 1.653 122.172 120.500 0.031 0.000 2.562 504 R HA 0.617 4.957 4.340 0.000 0.000 0.298 504 R C -0.283 175.976 176.300 -0.069 0.000 0.961 504 R CA -0.852 55.226 56.100 -0.036 0.000 0.881 504 R CB 1.592 31.827 30.300 -0.109 0.000 1.159 504 R HN 0.310 nan 8.270 nan 0.000 0.450 505 I N 1.224 121.753 120.570 -0.069 0.000 2.648 505 I HA 0.321 4.491 4.170 0.000 0.000 0.304 505 I C 0.274 176.366 176.117 -0.040 0.000 1.009 505 I CA -0.579 60.678 61.300 -0.073 0.000 1.114 505 I CB 1.940 39.885 38.000 -0.092 0.000 1.293 505 I HN 0.660 nan 8.210 nan 0.000 0.449 506 A N 4.263 127.070 122.820 -0.021 0.000 2.897 506 A HA 0.596 4.916 4.320 0.000 0.000 0.287 506 A C 0.462 178.046 177.584 -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 0.619 4.939 4.320 0.000 0.000 0.285 507 A C 0.746 178.328 177.584 -0.002 0.000 1.105 507 A CA 0.086 52.117 52.037 -0.009 0.000 0.816 507 A CB 0.324 19.317 19.000 -0.012 0.000 1.067 507 A HN 1.774 nan 8.150 nan 0.000 0.489 508 V N 0.249 120.161 119.914 -0.003 0.000 3.556 508 V HA 0.667 4.787 4.120 0.000 0.000 0.292 508 V C 0.022 176.115 176.094 -0.003 0.000 1.030 508 V CA -0.703 61.597 62.300 0.000 0.000 1.009 508 V CB 1.259 33.082 31.823 -0.000 0.000 1.242 508 V HN 0.949 nan 8.190 nan 0.000 0.431 509 N N 0.503 119.202 118.700 -0.002 0.000 2.537 509 N HA 0.366 5.106 4.740 0.000 0.000 0.281 509 N C -2.125 173.383 175.510 -0.003 0.000 1.097 509 N CA -1.133 51.915 53.050 -0.004 0.000 0.964 509 N CB 2.357 40.843 38.487 -0.002 0.000 1.588 509 N HN 0.494 nan 8.380 nan 0.000 0.511 510 P HA -0.129 nan 4.420 nan 0.000 0.214 510 P C 1.062 178.360 177.300 -0.003 0.000 1.163 510 P CA 1.352 64.449 63.100 -0.004 0.000 0.883 510 P CB 0.290 31.986 31.700 -0.007 0.000 0.788 511 S N -0.238 115.459 115.700 -0.004 0.000 2.387 511 S HA -0.139 4.331 4.470 0.000 0.000 0.230 511 S C 1.065 175.664 174.600 -0.002 0.000 1.035 511 S CA 1.220 59.418 58.200 -0.003 0.000 1.014 511 S CB -1.022 62.175 63.200 -0.005 0.000 0.836 511 S HN 0.284 nan 8.310 nan 0.000 0.466 512 D N 1.387 121.787 120.400 -0.001 0.000 2.411 512 D HA 0.247 4.887 4.640 0.000 0.000 0.225 512 D C -1.900 174.402 176.300 0.004 0.000 1.156 512 D CA -2.535 51.466 54.000 0.001 0.000 0.874 512 D CB 1.242 42.043 40.800 0.002 0.000 1.034 512 D HN -0.059 nan 8.370 nan 0.000 0.502 513 P HA -0.229 nan 4.420 nan 0.000 0.216 513 P C 1.640 178.945 177.300 0.009 0.000 1.167 513 P CA 0.701 63.804 63.100 0.005 0.000 0.914 513 P CB 0.193 31.895 31.700 0.004 0.000 0.793 514 L N 0.126 121.355 121.223 0.010 0.000 1.990 514 L HA -0.193 4.147 4.340 0.000 0.000 0.213 514 L C 1.946 178.826 176.870 0.017 0.000 1.072 514 L CA 2.096 56.945 54.840 0.015 0.000 0.755 514 L CB -1.624 40.444 42.059 0.016 0.000 0.889 514 L HN -0.162 nan 8.230 nan 0.000 0.432 515 E N -0.752 119.456 120.200 0.014 0.000 2.463 515 E HA -0.098 4.252 4.350 0.000 0.000 0.201 515 E C 1.516 178.124 176.600 0.013 0.000 1.045 515 E CA 1.068 57.477 56.400 0.014 0.000 0.872 515 E CB -0.348 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 -1.150 113.410 114.554 0.011 0.000 3.188 516 T HA 0.064 4.414 4.350 0.000 0.000 0.250 516 T C 1.077 175.786 174.700 0.014 0.000 1.077 516 T CA 0.459 62.565 62.100 0.010 0.000 0.967 516 T CB 0.225 69.097 68.868 0.007 0.000 1.006 516 T HN 0.044 nan 8.240 nan 0.000 0.552 517 T N 1.146 115.711 114.554 0.018 0.000 3.014 517 T HA 0.139 4.489 4.350 0.000 0.000 0.250 517 T C 0.746 175.463 174.700 0.028 0.000 1.060 517 T CA -0.008 62.105 62.100 0.023 0.000 1.040 517 T CB 0.320 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 2.507 122.923 120.400 0.027 0.000 2.382 518 K HA 0.237 4.557 4.320 0.000 0.000 0.275 518 K C -2.680 173.936 176.600 0.028 0.000 1.009 518 K CA -1.464 54.842 56.287 0.032 0.000 0.970 518 K CB 0.011 32.528 32.500 0.028 0.000 0.934 518 K HN 0.037 nan 8.250 nan 0.000 0.479 519 P HA -0.061 nan 4.420 nan 0.000 0.270 519 P C -0.797 176.512 177.300 0.014 0.000 1.223 519 P CA 0.059 63.175 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 1.407 121.810 120.400 0.007 0.000 2.389 520 D HA 0.161 4.801 4.640 0.000 0.000 0.247 520 D C -0.070 176.225 176.300 -0.008 0.000 1.128 520 D CA 0.576 54.575 54.000 -0.002 0.000 0.884 520 D CB 0.448 41.246 40.800 -0.003 0.000 1.194 520 D HN 0.166 nan 8.370 nan 0.000 0.441 521 M N 1.832 121.423 119.600 -0.015 0.000 2.227 521 M HA 0.181 4.661 4.480 0.000 0.000 0.335 521 M C -0.567 175.715 176.300 -0.030 0.000 1.053 521 M CA -0.499 54.786 55.300 -0.025 0.000 0.973 521 M CB 1.616 34.199 32.600 -0.028 0.000 1.623 521 M HN 0.242 nan 8.290 nan 0.000 0.434 522 T N 2.214 116.747 114.554 -0.035 0.000 2.824 522 T HA 0.356 4.706 4.350 0.000 0.000 0.280 522 T C 0.721 175.396 174.700 -0.042 0.000 0.995 522 T CA -0.917 61.162 62.100 -0.034 0.000 1.009 522 T CB 1.039 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 1.813 123.015 121.223 -0.035 0.000 2.263 523 L HA 0.016 4.356 4.340 0.000 0.000 0.216 523 L C 2.244 179.079 176.870 -0.060 0.000 1.111 523 L CA 1.769 56.593 54.840 -0.028 0.000 0.773 523 L CB -0.859 41.214 42.059 0.023 0.000 0.906 523 L HN 0.910 nan 8.230 nan 0.000 0.439 524 K N -0.385 119.985 120.400 -0.050 0.000 1.974 524 K HA -0.237 4.083 4.320 0.000 0.000 0.211 524 K C 2.063 178.614 176.600 -0.081 0.000 1.039 524 K CA 1.366 57.617 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 0.541 120.705 120.200 -0.059 0.000 2.108 525 E HA -0.283 4.067 4.350 0.000 0.000 0.203 525 E C 1.596 178.133 176.600 -0.105 0.000 1.022 525 E CA 1.974 58.333 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 0.280 123.033 122.820 -0.111 0.000 1.859 526 A HA -0.243 4.077 4.320 0.000 0.000 0.218 526 A C 2.172 179.663 177.584 -0.155 0.000 1.209 526 A CA 2.024 53.980 52.037 -0.134 0.000 0.639 526 A CB -1.150 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 -0.237 120.864 121.223 -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 2.022 56.669 54.840 -0.321 0.000 0.764 527 L CB -0.461 41.069 42.059 -0.882 0.000 0.900 527 L HN 0.395 nan 8.230 nan 0.000 0.436 528 K N -0.336 120.022 120.400 -0.070 0.000 2.001 528 K HA -0.080 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 1.844 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 -2.840 117.677 120.570 -0.089 0.000 3.035 529 I HA 0.122 4.292 4.170 0.000 0.000 0.271 529 I C 2.201 178.197 176.117 -0.200 0.000 1.190 529 I CA 0.593 61.803 61.300 -0.150 0.000 1.472 529 I CB -0.196 37.608 38.000 -0.326 0.000 1.116 529 I HN -0.127 nan 8.210 nan 0.000 0.443 530 A N 1.057 123.717 122.820 -0.268 0.000 1.969 530 A HA 0.035 4.355 4.320 0.000 0.000 0.218 530 A C 1.724 178.838 177.584 -0.784 0.000 1.169 530 A CA 1.614 53.332 52.037 -0.532 0.000 0.635 530 A CB -0.501 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 -3.347 116.559 119.950 -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 -0.171 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 0.244 4.771 4.527 -0.000 0.000 0.372 533 F C 1.170 177.028 175.800 0.096 0.000 1.107 533 F CA 0.604 58.700 58.000 0.159 0.000 1.325 533 F CB 0.430 39.446 39.000 0.027 0.000 1.016 533 F HN 0.430 nan 8.300 nan 0.000 0.593 534 N N 0.826 119.662 118.700 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 1.492 40.031 38.487 0.087 0.000 1.554 534 N HN 0.548 nan 8.380 nan 0.000 0.541 535 E N 0.076 120.334 120.200 0.097 0.000 2.149 535 E HA 0.324 4.674 4.350 0.000 0.000 0.255 535 E C -1.800 174.841 176.600 0.068 0.000 0.888 535 E CA -1.494 54.959 56.400 0.088 0.000 0.742 535 E CB 1.798 31.546 29.700 0.079 0.000 1.164 535 E HN 0.441 nan 8.360 nan 0.000 0.422 536 P HA -0.053 nan 4.420 nan 0.000 0.199 536 P C 0.174 177.501 177.300 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 -2.104 116.624 118.700 0.047 0.000 2.234 537 N HA 0.291 5.031 4.740 0.000 0.000 0.227 537 N C 0.549 176.087 175.510 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 0.366 109.200 108.800 0.056 0.000 2.672 538 G HA2 -0.169 3.791 3.960 0.000 0.000 0.197 538 G HA3 -0.169 3.791 3.960 0.000 0.000 0.197 538 G C -0.302 174.642 174.900 0.074 0.000 0.995 538 G CA -0.638 44.498 45.100 0.059 0.000 0.754 538 G HN 0.230 nan 8.290 nan 0.000 0.505 539 N N -0.156 118.594 118.700 0.083 0.000 2.482 539 N HA 0.627 5.367 4.740 0.000 0.000 0.279 539 N C -1.042 174.549 175.510 0.135 0.000 1.182 539 N CA -0.671 52.444 53.050 0.108 0.000 0.969 539 N CB 1.927 40.477 38.487 0.106 0.000 1.201 539 N HN 0.147 nan 8.380 nan 0.000 0.523 540 L N 1.922 123.253 121.223 0.181 0.000 2.297 540 L HA 0.255 4.595 4.340 0.000 0.000 0.277 540 L C -0.616 176.449 176.870 0.324 0.000 1.040 540 L CA -0.137 54.849 54.840 0.242 0.000 0.867 540 L CB 0.128 42.334 42.059 0.245 0.000 1.244 540 L HN 0.558 nan 8.230 nan 0.000 0.433 541 Q N 3.319 123.270 119.800 0.251 0.000 2.458 541 Q HA 0.374 4.714 4.340 0.000 0.000 0.282 541 Q C -1.572 174.409 176.000 -0.033 0.000 1.106 541 Q CA -0.951 54.962 55.803 0.185 0.000 0.814 541 Q CB 1.890 30.705 28.738 0.128 0.000 1.425 541 Q HN 0.524 nan 8.270 nan 0.000 0.437 542 Y N 1.822 121.868 120.300 -0.424 0.000 2.717 542 Y HA 0.220 4.770 4.550 0.000 0.000 0.329 542 Y C -0.747 175.025 175.900 -0.214 0.000 1.017 542 Y CA -0.347 57.324 58.100 -0.715 0.000 1.275 542 Y CB 0.174 37.779 38.460 -1.425 0.000 1.109 542 Y HN 0.897 nan 8.280 nan 0.000 0.511 543 Q N 4.411 123.896 119.800 -0.524 0.000 2.453 543 Q HA -0.271 4.069 4.340 0.000 0.000 0.330 543 Q C 1.034 176.902 176.000 -0.220 0.000 1.417 543 Q CA 1.065 56.618 55.803 -0.418 0.000 0.902 543 Q CB -1.388 26.956 28.738 -0.657 0.000 1.154 543 Q HN 1.256 nan 8.270 nan 0.000 0.395 544 G N -0.062 108.676 108.800 -0.103 0.000 4.165 544 G HA2 -0.335 3.625 3.960 0.000 0.000 0.211 544 G HA3 -0.335 3.625 3.960 0.000 0.000 0.211 544 G C -0.098 174.822 174.900 0.033 0.000 1.469 544 G CA -0.046 45.037 45.100 -0.028 0.000 0.964 544 G HN 0.290 nan 8.290 nan 0.000 0.613 545 K N 2.394 122.837 120.400 0.071 0.000 2.491 545 K HA 0.239 4.559 4.320 0.000 0.000 0.279 545 K C -0.238 176.523 176.600 0.268 0.000 1.026 545 K CA 0.318 56.708 56.287 0.171 0.000 1.070 545 K CB 0.627 33.302 32.500 0.291 0.000 0.887 545 K HN 0.459 nan 8.250 nan 0.000 0.481 546 D N 2.942 123.485 120.400 0.238 0.000 2.345 546 D HA -0.034 4.606 4.640 0.000 0.000 0.247 546 D C 1.127 177.735 176.300 0.513 0.000 1.108 546 D CA -0.358 53.820 54.000 0.296 0.000 0.894 546 D CB 0.931 41.847 40.800 0.193 0.000 1.203 546 D HN 0.374 nan 8.370 nan 0.000 0.430 547 I N 3.619 124.546 120.570 0.594 0.000 2.229 547 I HA -0.351 3.819 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 2.529 64.317 61.300 0.814 0.000 1.358 547 I CB -0.638 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 -2.661 112.232 114.554 0.564 0.000 2.977 548 T HA -0.166 4.184 4.350 0.000 0.000 0.271 548 T C 1.551 176.381 174.700 0.216 0.000 1.105 548 T CA 1.398 63.638 62.100 0.233 0.000 1.116 548 T CB -0.699 68.128 68.868 -0.068 0.000 0.878 548 T HN 0.572 nan 8.240 nan 0.000 0.509 549 E N 0.001 120.350 120.200 0.247 0.000 2.494 549 E HA 0.212 4.562 4.350 0.000 0.000 0.193 549 E C -0.760 175.686 176.600 -0.257 0.000 1.074 549 E CA -0.082 56.274 56.400 -0.072 0.000 0.867 549 E CB 0.085 29.628 29.700 -0.261 0.000 0.924 549 E HN 0.573 nan 8.360 nan 0.000 0.502 550 F N -0.201 119.988 119.950 0.400 0.000 2.561 550 F HA 0.307 4.834 4.527 0.000 0.000 0.321 550 F C 0.053 176.120 175.800 0.445 0.000 1.065 550 F CA -1.427 56.800 58.000 0.378 0.000 0.934 550 F CB 1.278 40.502 39.000 0.374 0.000 1.215 550 F HN -0.305 nan 8.300 nan 0.000 0.471 551 D N 0.937 121.634 120.400 0.494 0.000 2.280 551 D HA 0.374 5.014 4.640 0.000 0.000 0.236 551 D C -1.158 175.310 176.300 0.281 0.000 1.082 551 D CA -0.182 54.066 54.000 0.413 0.000 0.834 551 D CB 0.568 41.541 40.800 0.287 0.000 1.100 551 D HN 0.106 nan 8.370 nan 0.000 0.486 552 F N 2.899 122.852 119.950 0.004 0.000 2.427 552 F HA 0.357 4.884 4.527 0.000 0.000 0.352 552 F C 0.913 176.388 175.800 -0.542 0.000 1.100 552 F CA -0.320 57.523 58.000 -0.262 0.000 1.191 552 F CB 0.667 39.522 39.000 -0.241 0.000 1.128 552 F HN 0.223 nan 8.300 nan 0.000 0.533 553 N N 3.270 121.618 118.700 -0.587 0.000 2.310 553 N HA 0.458 5.198 4.740 0.000 0.000 0.292 553 N C -1.351 173.871 175.510 -0.479 0.000 1.049 553 N CA -0.247 52.513 53.050 -0.485 0.000 0.849 553 N CB 1.897 40.343 38.487 -0.069 0.000 1.532 553 N HN 0.237 nan 8.380 nan 0.000 0.479 554 F N -0.144 119.970 119.950 0.273 0.000 2.782 554 F HA 0.443 4.970 4.527 -0.000 0.000 0.366 554 F C 0.374 176.222 175.800 0.080 0.000 1.171 554 F CA -0.858 57.297 58.000 0.258 0.000 1.064 554 F CB 0.269 39.364 39.000 0.158 0.000 1.449 554 F HN 0.339 nan 8.300 nan 0.000 0.520 555 D N -1.535 118.983 120.400 0.195 0.000 2.449 555 D HA 0.311 4.951 4.640 0.000 0.000 0.250 555 D C 0.426 176.739 176.300 0.022 0.000 1.050 555 D CA -0.637 53.316 54.000 -0.080 0.000 1.024 555 D CB 0.683 41.345 40.800 -0.229 0.000 1.218 555 D HN 0.492 nan 8.370 nan 0.000 0.566 556 Q N -0.846 118.938 119.800 -0.027 0.000 2.029 556 Q HA -0.259 4.081 4.340 0.000 0.000 0.209 556 Q C 1.817 177.821 176.000 0.007 0.000 0.999 556 Q CA 1.739 57.543 55.803 0.002 0.000 0.857 556 Q CB -0.181 28.544 28.738 -0.022 0.000 0.926 556 Q HN 0.495 nan 8.270 nan 0.000 0.415 557 Q N -0.155 119.636 119.800 -0.014 0.000 1.948 557 Q HA -0.149 4.191 4.340 0.000 0.000 0.205 557 Q C 2.245 178.236 176.000 -0.015 0.000 0.992 557 Q CA 2.007 57.801 55.803 -0.015 0.000 0.849 557 Q CB -1.147 27.579 28.738 -0.021 0.000 0.918 557 Q HN 0.402 nan 8.270 nan 0.000 0.421 558 T N 1.426 115.979 114.554 -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 1.642 63.710 62.100 -0.053 0.000 1.145 558 T CB -0.379 68.510 68.868 0.036 0.000 0.858 558 T HN 0.337 nan 8.240 nan 0.000 0.459 559 S N 0.382 116.091 115.700 0.015 0.000 2.398 559 S HA -0.220 4.250 4.470 0.000 0.000 0.220 559 S C 2.198 176.785 174.600 -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 -0.003 0.000 1.998 560 Q HA -0.188 4.152 4.340 0.000 0.000 0.209 560 Q C 2.182 178.155 176.000 -0.046 0.000 1.002 560 Q CA 1.613 57.408 55.803 -0.014 0.000 0.858 560 Q CB -1.224 27.511 28.738 -0.007 0.000 0.932 560 Q HN 0.601 nan 8.270 nan 0.000 0.416 561 N N 0.560 119.223 118.700 -0.062 0.000 2.314 561 N HA -0.172 4.568 4.740 0.000 0.000 0.191 561 N C 1.611 177.056 175.510 -0.109 0.000 1.007 561 N CA 1.064 54.067 53.050 -0.077 0.000 0.883 561 N CB -0.070 38.368 38.487 -0.081 0.000 0.969 561 N HN 0.328 nan 8.380 nan 0.000 0.441 562 I N -0.250 120.227 120.570 -0.155 0.000 2.729 562 I HA -0.093 4.077 4.170 0.000 0.000 0.256 562 I C 2.328 178.387 176.117 -0.097 0.000 1.115 562 I CA 0.132 61.325 61.300 -0.180 0.000 1.446 562 I CB -0.298 37.490 38.000 -0.353 0.000 1.176 562 I HN -0.014 nan 8.210 nan 0.000 0.446 563 K N 1.544 121.907 120.400 -0.061 0.000 2.089 563 K HA -0.228 4.092 4.320 0.000 0.000 0.210 563 K C 1.771 178.359 176.600 -0.020 0.000 1.048 563 K CA 1.789 58.066 56.287 -0.017 0.000 0.926 563 K CB -0.085 32.420 32.500 0.009 0.000 0.714 563 K HN 0.276 nan 8.250 nan 0.000 0.448 564 N N 0.695 119.379 118.700 -0.028 0.000 2.381 564 N HA -0.123 4.617 4.740 0.000 0.000 0.182 564 N C 1.528 177.022 175.510 -0.026 0.000 1.025 564 N CA 0.959 53.995 53.050 -0.022 0.000 0.888 564 N CB 0.100 38.573 38.487 -0.023 0.000 0.965 564 N HN 0.440 nan 8.380 nan 0.000 0.438 565 Q N 0.072 119.848 119.800 -0.039 0.000 2.269 565 Q HA 0.137 4.477 4.340 0.000 0.000 0.201 565 Q C 1.984 177.966 176.000 -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 28.969 28.738 -0.054 0.000 0.963 565 Q HN 0.341 nan 8.270 nan 0.000 0.472 566 L N -0.073 121.133 121.223 -0.029 0.000 2.240 566 L HA -0.053 4.287 4.340 0.000 0.000 0.211 566 L C 2.380 179.246 176.870 -0.008 0.000 1.106 566 L CA 0.579 55.408 54.840 -0.018 0.000 0.793 566 L CB -0.440 41.612 42.059 -0.013 0.000 0.927 566 L HN 0.164 nan 8.230 nan 0.000 0.446 567 A N 0.451 123.266 122.820 -0.008 0.000 1.841 567 A HA -0.185 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 1.329 53.364 52.037 -0.003 0.000 0.611 567 A CB -0.428 18.570 19.000 -0.003 0.000 0.835 567 A HN 0.419 nan 8.150 nan 0.000 0.443 568 E N -0.620 119.576 120.200 -0.007 0.000 2.526 568 E HA 0.100 4.450 4.350 0.000 0.000 0.198 568 E C 0.419 177.016 176.600 -0.005 0.000 1.091 568 E CA 0.156 56.552 56.400 -0.006 0.000 0.880 568 E CB -0.088 29.607 29.700 -0.008 0.000 0.873 568 E HN 0.580 nan 8.360 nan 0.000 0.527 569 L N 0.078 121.298 121.223 -0.005 0.000 3.086 569 L HA 0.148 4.488 4.340 0.000 0.000 0.274 569 L C -0.278 176.593 176.870 0.001 0.000 1.184 569 L CA -0.441 54.397 54.840 -0.003 0.000 1.002 569 L CB 0.289 42.343 42.059 -0.008 0.000 1.383 569 L HN -0.008 nan 8.230 nan 0.000 0.582 570 N N 2.520 121.222 118.700 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 -0.239 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 0.771 123.597 122.820 0.010 0.000 2.590 571 A HA 0.529 4.849 4.320 0.000 0.000 0.296 571 A C 0.552 178.147 177.584 0.019 0.000 1.050 571 A CA 0.096 52.142 52.037 0.015 0.000 0.697 571 A CB 1.212 20.220 19.000 0.014 0.000 1.277 571 A HN 0.337 nan 8.150 nan 0.000 0.411 572 T N -0.024 114.546 114.554 0.027 0.000 3.018 572 T HA 0.111 4.461 4.350 0.000 0.000 0.246 572 T C 0.469 175.199 174.700 0.049 0.000 1.026 572 T CA 0.808 62.928 62.100 0.034 0.000 1.081 572 T CB -0.310 68.578 68.868 0.033 0.000 0.970 572 T HN 0.554 nan 8.240 nan 0.000 0.475 573 N N 2.328 121.063 118.700 0.058 0.000 2.469 573 N HA 0.152 4.892 4.740 0.000 0.000 0.239 573 N C 1.130 176.697 175.510 0.095 0.000 1.053 573 N CA -0.080 53.031 53.050 0.101 0.000 0.937 573 N CB 0.747 39.290 38.487 0.094 0.000 1.163 573 N HN 0.444 nan 8.380 nan 0.000 0.509 574 I N 4.312 124.915 120.570 0.056 0.000 2.208 574 I HA -0.305 3.865 4.170 0.000 0.000 0.245 574 I C 0.888 176.930 176.117 -0.124 0.000 1.097 574 I CA 1.468 62.710 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 1.176 121.393 120.300 -0.138 0.000 2.516 575 Y HA -0.261 4.289 4.550 0.000 0.000 0.284 575 Y C 2.454 178.342 175.900 -0.020 0.000 1.166 575 Y CA 1.438 59.490 58.100 -0.080 0.000 1.350 575 Y CB -0.899 37.550 38.460 -0.019 0.000 0.967 575 Y HN 0.279 nan 8.280 nan 0.000 0.568 576 T N -0.707 113.915 114.554 0.115 0.000 2.739 576 T HA -0.106 4.244 4.350 0.000 0.000 0.249 576 T C 1.747 176.469 174.700 0.037 0.000 1.050 576 T CA 1.395 63.540 62.100 0.075 0.000 1.165 576 T CB -0.823 68.079 68.868 0.057 0.000 0.872 576 T HN 0.253 nan 8.240 nan 0.000 0.411 577 V N 0.883 120.802 119.914 0.009 0.000 3.570 577 V HA 0.237 4.357 4.120 0.000 0.000 0.293 577 V C 1.848 177.926 176.094 -0.028 0.000 1.237 577 V CA 0.282 62.578 62.300 -0.008 0.000 1.226 577 V CB -1.527 30.287 31.823 -0.015 0.000 1.028 577 V HN 0.163 nan 8.190 nan 0.000 0.430 578 L N 2.658 123.862 121.223 -0.032 0.000 2.127 578 L HA -0.119 4.221 4.340 0.000 0.000 0.211 578 L C 2.122 178.980 176.870 -0.019 0.000 1.089 578 L CA 2.260 57.072 54.840 -0.048 0.000 0.757 578 L CB -0.590 41.450 42.059 -0.033 0.000 0.899 578 L HN 0.784 nan 8.230 nan 0.000 0.434 579 D N -1.881 118.517 120.400 -0.003 0.000 2.370 579 D HA -0.046 4.594 4.640 0.000 0.000 0.230 579 D C 0.763 177.059 176.300 -0.006 0.000 1.143 579 D CA 0.124 54.124 54.000 -0.001 0.000 0.834 579 D CB 0.090 40.898 40.800 0.014 0.000 0.944 579 D HN 0.351 nan 8.370 nan 0.000 0.504 580 K N 0.160 120.551 120.400 -0.015 0.000 2.603 580 K HA 0.196 4.516 4.320 0.000 0.000 0.195 580 K C -0.199 176.384 176.600 -0.027 0.000 1.213 580 K CA -0.433 55.845 56.287 -0.016 0.000 1.084 580 K CB 1.480 33.974 32.500 -0.010 0.000 0.981 580 K HN 0.034 nan 8.250 nan 0.000 0.577 581 I N 3.047 123.595 120.570 -0.036 0.000 2.291 581 I HA 0.157 4.327 4.170 0.000 0.000 0.290 581 I C 0.271 176.361 176.117 -0.046 0.000 1.050 581 I CA -0.454 60.815 61.300 -0.050 0.000 1.245 581 I CB 0.389 38.351 38.000 -0.064 0.000 1.405 581 I HN -0.117 nan 8.210 nan 0.000 0.478 582 K N 6.428 126.801 120.400 -0.045 0.000 2.355 582 K HA 0.409 4.729 4.320 0.000 0.000 0.270 582 K C -0.336 176.235 176.600 -0.049 0.000 1.003 582 K CA -0.343 55.921 56.287 -0.040 0.000 0.957 582 K CB 1.197 33.677 32.500 -0.033 0.000 0.939 582 K HN 0.469 nan 8.250 nan 0.000 0.482 583 L N 2.616 123.815 121.223 -0.040 0.000 2.341 583 L HA 0.360 4.700 4.340 0.000 0.000 0.278 583 L C 0.119 176.970 176.870 -0.030 0.000 1.005 583 L CA -0.494 54.322 54.840 -0.040 0.000 0.818 583 L CB 1.593 43.631 42.059 -0.034 0.000 1.259 583 L HN 0.566 nan 8.230 nan 0.000 0.418 584 N N 0.935 119.616 118.700 -0.031 0.000 2.384 584 N HA 0.667 5.407 4.740 0.000 0.000 0.301 584 N C -0.450 175.053 175.510 -0.012 0.000 1.133 584 N CA -0.768 52.269 53.050 -0.021 0.000 0.853 584 N CB 2.010 40.482 38.487 -0.024 0.000 1.241 584 N HN 0.661 nan 8.380 nan 0.000 0.502 585 A N 0.853 123.668 122.820 -0.008 0.000 2.429 585 A HA 0.119 4.439 4.320 0.000 0.000 0.242 585 A C 0.591 178.178 177.584 0.004 0.000 1.088 585 A CA 0.343 52.379 52.037 -0.003 0.000 0.784 585 A CB -0.021 18.977 19.000 -0.003 0.000 1.038 585 A HN 0.965 nan 8.150 nan 0.000 0.501 586 K N -1.821 118.586 120.400 0.012 0.000 3.547 586 K HA -0.189 4.131 4.320 0.000 0.000 0.309 586 K C 0.138 176.764 176.600 0.043 0.000 1.324 586 K CA 1.414 57.715 56.287 0.024 0.000 0.988 586 K CB -1.631 30.876 32.500 0.011 0.000 1.261 586 K HN 0.763 nan 8.250 nan 0.000 0.444 587 M N 1.626 121.251 119.600 0.042 0.000 2.211 587 M HA 0.121 4.601 4.480 0.000 0.000 0.356 587 M C -0.533 175.846 176.300 0.132 0.000 1.216 587 M CA 0.411 55.748 55.300 0.061 0.000 1.134 587 M CB 0.535 33.148 32.600 0.021 0.000 1.564 587 M HN 0.092 nan 8.290 nan 0.000 0.463 588 N N 5.461 124.299 118.700 0.229 0.000 2.372 588 N HA 0.594 5.334 4.740 0.000 0.000 0.285 588 N C -1.492 174.323 175.510 0.509 0.000 1.008 588 N CA -0.629 52.658 53.050 0.395 0.000 0.880 588 N CB 1.907 40.780 38.487 0.642 0.000 1.239 588 N HN 0.516 nan 8.380 nan 0.000 0.484 589 I N 1.636 122.405 120.570 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 -0.918 60.574 61.300 0.319 0.000 1.031 589 I CB 2.405 40.578 38.000 0.289 0.000 1.231 589 I HN 0.292 nan 8.210 nan 0.000 0.427 590 L N 6.842 127.989 121.223 -0.126 0.000 2.480 590 L HA 0.454 4.794 4.340 0.000 0.000 0.253 590 L C -0.943 175.759 176.870 -0.281 0.000 1.324 590 L CA -0.296 54.377 54.840 -0.279 0.000 0.916 590 L CB 0.495 42.366 42.059 -0.313 0.000 1.160 590 L HN 0.263 nan 8.230 nan 0.000 0.503 591 I N 4.075 124.448 120.570 -0.328 0.000 2.421 591 I HA 0.254 4.424 4.170 0.000 0.000 0.291 591 I C 0.644 176.743 176.117 -0.029 0.000 1.089 591 I CA 0.318 61.422 61.300 -0.326 0.000 1.354 591 I CB -0.097 37.576 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 0.061 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 1.332 121.958 120.400 0.377 0.000 2.458 593 D HA -0.021 4.619 4.640 0.000 0.000 0.243 593 D C 0.171 176.653 176.300 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 3.335 123.801 120.400 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 0.265 56.633 56.287 0.136 0.000 0.966 594 K CB 0.307 32.855 32.500 0.081 0.000 0.754 594 K HN 0.355 nan 8.250 nan 0.000 0.466 595 R N -0.229 120.292 120.500 0.035 0.000 2.103 595 R HA -0.116 4.224 4.340 0.000 0.000 0.242 595 R C 0.325 176.434 176.300 -0.320 0.000 1.142 595 R CA 1.090 57.089 56.100 -0.169 0.000 0.960 595 R CB -0.205 29.905 30.300 -0.316 0.000 0.858 595 R HN 0.022 nan 8.270 nan 0.000 0.439 596 F N -0.908 118.904 119.950 -0.231 0.000 2.410 596 F HA 0.313 4.840 4.527 0.000 0.000 0.324 596 F C 0.810 176.312 175.800 -0.497 0.000 1.093 596 F CA -0.926 56.844 58.000 -0.383 0.000 1.028 596 F CB 0.367 39.113 39.000 -0.424 0.000 1.309 596 F HN -0.135 nan 8.300 nan 0.000 0.499 597 H N -0.840 118.043 119.070 -0.312 0.000 2.472 597 H HA 0.414 4.970 4.556 -0.000 0.000 0.335 597 H C -1.314 173.769 175.328 -0.410 0.000 1.136 597 H CA -0.637 55.234 56.048 -0.295 0.000 1.264 597 H CB 1.239 30.935 29.762 -0.110 0.000 1.486 597 H HN 0.405 nan 8.280 nan 0.000 0.517 598 Y N 0.754 121.152 120.300 0.163 0.000 2.570 598 Y HA 0.113 4.664 4.550 0.000 0.000 0.345 598 Y C 0.287 176.223 175.900 0.061 0.000 1.014 598 Y CA -1.084 57.072 58.100 0.092 0.000 1.063 598 Y CB 1.160 39.659 38.460 0.066 0.000 1.272 598 Y HN 0.711 nan 8.280 nan 0.000 0.477 599 D N -0.237 120.299 120.400 0.228 0.000 2.541 599 D HA 0.286 4.926 4.640 0.000 0.000 0.276 599 D C 0.976 177.346 176.300 0.115 0.000 1.190 599 D CA -0.425 53.654 54.000 0.132 0.000 1.095 599 D CB 0.438 41.293 40.800 0.091 0.000 1.173 599 D HN 0.252 nan 8.370 nan 0.000 0.604 600 R N -0.680 119.869 120.500 0.082 0.000 2.083 600 R HA -0.017 4.323 4.340 0.000 0.000 0.237 600 R C 1.273 177.608 176.300 0.059 0.000 1.137 600 R CA 1.492 57.632 56.100 0.068 0.000 0.951 600 R CB -0.976 29.347 30.300 0.038 0.000 0.851 600 R HN 0.452 nan 8.270 nan 0.000 0.434 601 N N 1.136 119.864 118.700 0.046 0.000 2.421 601 N HA 0.014 4.754 4.740 0.000 0.000 0.201 601 N C -0.663 174.867 175.510 0.034 0.000 1.198 601 N CA 0.142 53.213 53.050 0.035 0.000 0.838 601 N CB -0.044 38.453 38.487 0.015 0.000 1.011 601 N HN 0.157 nan 8.380 nan 0.000 0.463 602 N N 0.139 118.864 118.700 0.042 0.000 2.727 602 N HA -0.193 4.547 4.740 0.000 0.000 0.249 602 N C -0.882 174.579 175.510 -0.081 0.000 1.048 602 N CA 0.768 53.791 53.050 -0.046 0.000 0.714 602 N CB -1.269 37.158 38.487 -0.101 0.000 0.959 602 N HN 0.436 nan 8.380 nan 0.000 0.544 603 I N -0.107 120.507 120.570 0.073 0.000 2.577 603 I HA 0.471 4.641 4.170 0.000 0.000 0.305 603 I C 1.040 177.335 176.117 0.298 0.000 0.986 603 I CA -1.040 60.316 61.300 0.093 0.000 1.189 603 I CB 1.407 39.436 38.000 0.049 0.000 1.355 603 I HN 0.078 nan 8.210 nan 0.000 0.476 604 A N 4.381 127.332 122.820 0.218 0.000 2.491 604 A HA 0.380 4.700 4.320 0.000 0.000 0.261 604 A C 0.639 178.274 177.584 0.086 0.000 1.101 604 A CA -0.175 51.950 52.037 0.147 0.000 0.772 604 A CB 0.127 19.053 19.000 -0.124 0.000 1.043 604 A HN 0.646 nan 8.150 nan 0.000 0.501 605 V N 1.863 121.829 119.914 0.087 0.000 3.612 605 V HA 0.527 4.647 4.120 0.000 0.000 0.268 605 V C 0.941 177.075 176.094 0.067 0.000 1.365 605 V CA 0.489 62.834 62.300 0.076 0.000 1.044 605 V CB -0.389 31.486 31.823 0.087 0.000 0.820 605 V HN 1.667 nan 8.190 nan 0.000 0.444 606 G N -0.045 108.805 108.800 0.083 0.000 2.277 606 G HA2 0.562 4.522 3.960 0.000 0.000 0.272 606 G HA3 0.562 4.522 3.960 0.000 0.000 0.272 606 G C -0.747 174.060 174.900 -0.156 0.000 1.692 606 G CA -0.012 45.099 45.100 0.018 0.000 0.926 606 G HN 0.484 nan 8.290 nan 0.000 0.720 607 A N 1.301 123.966 122.820 -0.258 0.000 2.517 607 A HA 0.877 5.197 4.320 0.000 0.000 0.280 607 A C 0.253 177.534 177.584 -0.504 0.000 1.353 607 A CA -0.530 51.200 52.037 -0.511 0.000 0.907 607 A CB 0.479 19.076 19.000 -0.672 0.000 1.495 607 A HN 0.657 nan 8.150 nan 0.000 0.506 608 D N -0.227 119.908 120.400 -0.442 0.000 2.358 608 D HA 0.140 4.780 4.640 0.000 0.000 0.244 608 D C 0.928 177.109 176.300 -0.197 0.000 1.163 608 D CA -0.002 53.826 54.000 -0.286 0.000 0.945 608 D CB 0.626 41.310 40.800 -0.194 0.000 1.152 608 D HN 0.584 nan 8.370 nan 0.000 0.451 609 E N 0.444 120.564 120.200 -0.134 0.000 2.038 609 E HA -0.154 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 -0.081 29.575 29.700 -0.073 0.000 0.750 609 E HN 0.272 nan 8.360 nan 0.000 0.448 610 S N 0.521 116.174 115.700 -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 1.294 59.455 58.200 -0.064 0.000 1.019 610 S CB -0.237 62.923 63.200 -0.066 0.000 0.811 610 S HN 0.088 nan 8.310 nan 0.000 0.485 611 V N 0.445 120.295 119.914 -0.107 0.000 2.436 611 V HA -0.026 4.094 4.120 0.000 0.000 0.240 611 V C 2.252 178.317 176.094 -0.049 0.000 1.040 611 V CA 0.900 63.128 62.300 -0.120 0.000 1.052 611 V CB -0.738 30.937 31.823 -0.246 0.000 0.707 611 V HN 0.337 nan 8.190 nan 0.000 0.469 612 V N 0.502 120.391 119.914 -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 2.336 64.683 62.300 0.078 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 -0.084 120.358 120.400 0.069 0.000 1.985 613 K HA -0.251 4.069 4.320 0.000 0.000 0.210 613 K C 2.222 178.908 176.600 0.144 0.000 1.047 613 K CA 1.720 58.059 56.287 0.086 0.000 0.932 613 K CB -0.340 32.177 32.500 0.029 0.000 0.716 613 K HN 0.393 nan 8.250 nan 0.000 0.439 614 E N 1.050 121.296 120.200 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 58.032 56.400 0.053 0.000 0.823 614 E CB -0.113 29.591 29.700 0.007 0.000 0.736 614 E HN 0.355 nan 8.360 nan 0.000 0.478 615 A N -1.115 121.772 122.820 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 0.753 52.808 52.037 0.030 0.000 0.753 615 A CB -0.323 18.669 19.000 -0.012 0.000 0.826 615 A HN 0.324 nan 8.150 nan 0.000 0.469 616 H N -1.302 117.799 119.070 0.053 0.000 2.520 616 H HA 0.235 4.791 4.556 0.000 0.000 0.284 616 H C 1.251 176.617 175.328 0.064 0.000 1.037 616 H CA 0.020 56.104 56.048 0.061 0.000 1.168 616 H CB -0.015 29.797 29.762 0.084 0.000 1.497 616 H HN 0.388 nan 8.280 nan 0.000 0.547 617 R N 1.586 122.170 120.500 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 -0.070 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 -1.400 175.227 176.600 0.045 0.000 0.923 618 E CA -0.539 55.889 56.400 0.047 0.000 0.798 618 E CB 2.253 31.964 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 0.708 176.822 176.094 0.034 0.000 1.037 619 V CA -0.341 61.992 62.300 0.055 0.000 0.908 619 V CB 1.337 33.241 31.823 0.136 0.000 0.985 619 V HN 0.694 nan 8.190 nan 0.000 0.454 620 I N 1.931 122.509 120.570 0.012 0.000 3.345 620 I HA 0.236 4.406 4.170 0.000 0.000 0.258 620 I C 0.677 176.802 176.117 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 0.612 nan 8.210 nan 0.000 0.461 621 N N 1.356 120.064 118.700 0.013 0.000 2.399 621 N HA 0.228 4.968 4.740 0.000 0.000 0.284 621 N C -1.404 174.135 175.510 0.047 0.000 1.025 621 N CA 0.107 53.172 53.050 0.026 0.000 0.885 621 N CB 2.027 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 64.511 63.200 0.159 0.000 0.981 622 S HN 0.570 nan 8.310 nan 0.000 0.466 623 S N 1.052 116.849 115.700 0.162 0.000 2.651 623 S HA 0.522 4.992 4.470 0.000 0.000 0.279 623 S C 0.795 175.530 174.600 0.225 0.000 1.148 623 S CA -0.447 57.850 58.200 0.161 0.000 0.837 623 S CB 1.243 64.529 63.200 0.144 0.000 1.138 623 S HN 0.717 nan 8.310 nan 0.000 0.478 624 T N -0.331 114.323 114.554 0.167 0.000 3.252 624 T HA 0.305 4.655 4.350 0.000 0.000 0.250 624 T C 0.698 175.548 174.700 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 0.281 120.661 120.200 0.299 0.000 2.256 625 E HA 0.449 4.799 4.350 0.000 0.000 0.198 625 E C 1.129 177.847 176.600 0.197 0.000 0.908 625 E CA 0.112 56.670 56.400 0.263 0.000 0.915 625 E CB 0.707 30.509 29.700 0.170 0.000 0.890 625 E HN 0.589 nan 8.360 nan 0.000 0.484 626 G N 0.173 109.008 108.800 0.058 0.000 2.561 626 G HA2 0.561 4.521 3.960 0.000 0.000 0.310 626 G HA3 0.561 4.521 3.960 0.000 0.000 0.310 626 G C -1.917 172.769 174.900 -0.356 0.000 1.292 626 G CA -0.838 43.864 45.100 -0.665 0.000 0.811 626 G HN -0.024 nan 8.290 nan 0.000 0.482 627 L N 0.037 120.916 121.223 -0.572 0.000 2.408 627 L HA 0.638 4.978 4.340 0.000 0.000 0.268 627 L C -1.307 175.509 176.870 -0.090 0.000 0.986 627 L CA -0.881 53.770 54.840 -0.315 0.000 0.820 627 L CB 2.267 43.998 42.059 -0.547 0.000 1.303 627 L HN 0.452 nan 8.230 nan 0.000 0.411 628 L N 4.434 125.674 121.223 0.030 0.000 2.325 628 L HA 0.711 5.051 4.340 0.000 0.000 0.281 628 L C -1.252 175.612 176.870 -0.009 0.000 1.004 628 L CA -0.102 54.800 54.840 0.104 0.000 0.823 628 L CB 1.328 43.429 42.059 0.071 0.000 1.236 628 L HN 0.359 nan 8.230 nan 0.000 0.415 629 L N 3.560 124.774 121.223 -0.014 0.000 2.303 629 L HA 0.563 4.903 4.340 0.000 0.000 0.256 629 L C 0.078 176.933 176.870 -0.024 0.000 1.034 629 L CA -0.576 54.245 54.840 -0.032 0.000 0.832 629 L CB 1.440 43.464 42.059 -0.058 0.000 1.403 629 L HN 0.466 nan 8.230 nan 0.000 0.419 630 N N 0.315 118.997 118.700 -0.029 0.000 2.714 630 N HA 0.397 5.137 4.740 0.000 0.000 0.298 630 N C -0.639 174.840 175.510 -0.053 0.000 1.298 630 N CA -0.124 52.909 53.050 -0.029 0.000 1.007 630 N CB -0.248 38.229 38.487 -0.017 0.000 1.318 630 N HN 0.502 nan 8.380 nan 0.000 0.516 631 I N 0.187 120.707 120.570 -0.085 0.000 2.775 631 I HA -0.109 4.061 4.170 0.000 0.000 0.290 631 I C 0.647 176.716 176.117 -0.081 0.000 1.203 631 I CA 0.070 61.279 61.300 -0.153 0.000 1.433 631 I CB 0.251 38.142 38.000 -0.182 0.000 1.354 631 I HN 0.303 nan 8.210 nan 0.000 0.579 632 D N 6.993 127.347 120.400 -0.077 0.000 2.412 632 D HA -0.030 4.610 4.640 0.000 0.000 0.257 632 D C 1.167 177.471 176.300 0.007 0.000 1.217 632 D CA -0.148 53.841 54.000 -0.019 0.000 0.897 632 D CB 0.841 41.642 40.800 0.001 0.000 1.132 632 D HN 0.272 nan 8.370 nan 0.000 0.493 633 K N 3.273 123.682 120.400 0.014 0.000 2.107 633 K HA -0.236 4.084 4.320 0.000 0.000 0.211 633 K C 1.041 177.663 176.600 0.038 0.000 1.049 633 K CA 1.563 57.863 56.287 0.023 0.000 0.927 633 K CB -0.455 32.056 32.500 0.020 0.000 0.714 633 K HN 0.522 nan 8.250 nan 0.000 0.452 634 D N 1.078 121.513 120.400 0.057 0.000 2.081 634 D HA -0.099 4.541 4.640 0.000 0.000 0.194 634 D C 2.103 178.490 176.300 0.145 0.000 0.986 634 D CA 1.063 55.112 54.000 0.082 0.000 0.837 634 D CB -0.209 40.674 40.800 0.137 0.000 0.985 634 D HN -0.002 nan 8.370 nan 0.000 0.448 635 I N 1.424 122.126 120.570 0.220 0.000 2.091 635 I HA -0.326 3.844 4.170 0.000 0.000 0.240 635 I C 2.418 178.635 176.117 0.167 0.000 1.046 635 I CA 1.490 62.945 61.300 0.259 0.000 1.306 635 I CB -1.501 36.578 38.000 0.131 0.000 1.018 635 I HN 0.240 nan 8.210 nan 0.000 0.404 636 R N 2.061 122.618 120.500 0.096 0.000 2.204 636 R HA -0.218 4.122 4.340 0.000 0.000 0.253 636 R C 1.733 178.066 176.300 0.056 0.000 1.172 636 R CA 1.764 57.908 56.100 0.074 0.000 0.994 636 R CB -0.708 29.625 30.300 0.054 0.000 0.874 636 R HN 0.405 nan 8.270 nan 0.000 0.462 637 K N 1.185 121.619 120.400 0.057 0.000 2.555 637 K HA 0.026 4.346 4.320 0.000 0.000 0.193 637 K C 1.655 178.275 176.600 0.033 0.000 1.032 637 K CA 1.115 57.420 56.287 0.030 0.000 1.004 637 K CB 0.012 32.514 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 1.448 178.266 176.870 -0.086 0.000 1.005 639 L CA 0.094 54.893 54.840 -0.068 0.000 0.828 639 L CB 1.199 43.174 42.059 -0.139 0.000 1.227 639 L HN 0.163 nan 8.230 nan 0.000 0.415 640 S N 2.711 118.376 115.700 -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 -0.288 0.000 1.280 641 G CA -0.727 44.284 45.100 -0.148 0.000 0.837 641 G HN 0.199 nan 8.290 nan 0.000 0.482 642 Y N -1.040 119.316 120.300 0.094 0.000 2.570 642 Y HA 0.781 5.331 4.550 0.000 0.000 0.345 642 Y C 0.236 176.199 175.900 0.105 0.000 1.014 642 Y CA -0.899 57.260 58.100 0.098 0.000 1.063 642 Y CB 2.340 40.841 38.460 0.069 0.000 1.272 642 Y HN 0.390 nan 8.280 nan 0.000 0.477 643 I N 2.191 122.951 120.570 0.317 0.000 2.466 643 I HA 0.466 4.636 4.170 0.000 0.000 0.289 643 I C -1.330 174.832 176.117 0.074 0.000 1.026 643 I CA -0.989 60.429 61.300 0.196 0.000 1.078 643 I CB 1.778 39.931 38.000 0.255 0.000 1.249 643 I HN 0.187 nan 8.210 nan 0.000 0.429 644 V N 6.112 126.060 119.914 0.057 0.000 2.350 644 V HA 0.386 4.506 4.120 0.000 0.000 0.285 644 V C -0.160 175.883 176.094 -0.084 0.000 1.014 644 V CA -0.514 61.772 62.300 -0.023 0.000 0.831 644 V CB 1.255 33.139 31.823 0.102 0.000 1.000 644 V HN 0.863 nan 8.190 nan 0.000 0.433 645 E N 5.427 125.522 120.200 -0.174 0.000 2.404 645 E HA 0.830 5.180 4.350 0.000 0.000 0.264 645 E C -1.301 175.215 176.600 -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 32.483 29.700 -0.083 0.000 1.334 645 E HN 0.441 nan 8.360 nan 0.000 0.429 646 I N 0.714 121.223 120.570 -0.101 0.000 2.478 646 I HA 0.259 4.429 4.170 0.000 0.000 0.287 646 I C -0.789 175.240 176.117 -0.147 0.000 1.042 646 I CA -0.681 60.553 61.300 -0.110 0.000 1.067 646 I CB 2.050 40.009 38.000 -0.068 0.000 1.233 646 I HN 0.620 nan 8.210 nan 0.000 0.431 647 E N 5.750 125.854 120.200 -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 30.965 29.700 -0.098 0.000 1.090 647 E HN 0.495 nan 8.360 nan 0.000 0.396 648 D N 1.927 122.075 120.400 -0.420 0.000 2.371 648 D HA -0.049 4.591 4.640 0.000 0.000 0.242 648 D C 1.023 177.171 176.300 -0.253 0.000 1.218 648 D CA 0.298 53.936 54.000 -0.605 0.000 0.945 648 D CB 1.347 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 -1.140 113.352 114.554 -0.103 0.000 3.025 649 T HA -0.141 4.209 4.350 0.000 0.000 0.270 649 T C 1.365 176.060 174.700 -0.007 0.000 1.126 649 T CA 1.161 63.274 62.100 0.022 0.000 1.105 649 T CB 0.091 69.025 68.868 0.109 0.000 0.884 649 T HN 0.554 nan 8.240 nan 0.000 0.522 650 E N 0.996 121.175 120.200 -0.036 0.000 2.372 650 E HA 0.341 4.691 4.350 0.000 0.000 0.201 650 E C 0.787 177.364 176.600 -0.038 0.000 0.938 650 E CA 0.341 56.725 56.400 -0.026 0.000 0.944 650 E CB 0.403 30.092 29.700 -0.018 0.000 0.937 650 E HN 0.579 nan 8.360 nan 0.000 0.495 651 G N 1.677 110.438 108.800 -0.065 0.000 2.327 651 G HA2 0.027 3.987 3.960 0.000 0.000 0.234 651 G HA3 0.027 3.987 3.960 0.000 0.000 0.234 651 G C -0.837 174.024 174.900 -0.065 0.000 1.884 651 G CA -0.524 44.541 45.100 -0.058 0.000 1.132 651 G HN 0.065 nan 8.290 nan 0.000 0.633 652 L N 0.476 121.639 121.223 -0.101 0.000 2.313 652 L HA 0.776 5.116 4.340 0.000 0.000 0.268 652 L C -0.064 176.763 176.870 -0.072 0.000 1.010 652 L CA -1.201 53.584 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 1.953 122.326 120.400 -0.044 0.000 2.753 653 K HA 0.293 4.613 4.320 0.000 0.000 0.185 653 K C -1.125 175.467 176.600 -0.014 0.000 1.071 653 K CA -0.150 56.127 56.287 -0.018 0.000 0.999 653 K CB 1.367 33.873 32.500 0.011 0.000 1.244 653 K HN 0.477 nan 8.250 nan 0.000 0.594 654 E N 1.804 121.985 120.200 -0.031 0.000 2.109 654 E HA 0.271 4.621 4.350 0.000 0.000 0.278 654 E C -0.819 175.775 176.600 -0.012 0.000 0.954 654 E CA -0.613 55.779 56.400 -0.014 0.000 0.779 654 E CB 1.234 30.927 29.700 -0.012 0.000 1.093 654 E HN 0.014 nan 8.360 nan 0.000 0.401 655 V N 6.539 126.455 119.914 0.003 0.000 2.398 655 V HA 0.115 4.235 4.120 0.000 0.000 0.286 655 V C 1.410 177.511 176.094 0.010 0.000 1.026 655 V CA -0.594 61.708 62.300 0.004 0.000 0.868 655 V CB 1.166 33.003 31.823 0.023 0.000 0.982 655 V HN 0.782 nan 8.190 nan 0.000 0.443 656 I N 3.453 124.031 120.570 0.012 0.000 2.072 656 I HA -0.111 4.059 4.170 0.000 0.000 0.235 656 I C 1.444 177.581 176.117 0.034 0.000 1.058 656 I CA 1.426 62.747 61.300 0.035 0.000 1.320 656 I CB -0.600 37.432 38.000 0.052 0.000 1.047 656 I HN 0.859 nan 8.210 nan 0.000 0.397 657 N N 2.248 120.972 118.700 0.038 0.000 2.663 657 N HA -0.008 4.732 4.740 0.000 0.000 0.250 657 N C -0.812 174.665 175.510 -0.056 0.000 1.129 657 N CA 0.034 53.067 53.050 -0.028 0.000 0.995 657 N CB 0.505 38.986 38.487 -0.009 0.000 1.324 657 N HN 0.188 nan 8.380 nan 0.000 0.512 658 D N 1.851 122.215 120.400 -0.059 0.000 2.781 658 D HA 0.261 4.901 4.640 0.000 0.000 0.254 658 D C -0.666 175.592 176.300 -0.070 0.000 1.213 658 D CA -0.273 53.703 54.000 -0.039 0.000 0.994 658 D CB 0.196 40.990 40.800 -0.011 0.000 1.019 658 D HN 0.365 nan 8.370 nan 0.000 0.514 659 R N 0.668 121.097 120.500 -0.119 0.000 2.629 659 R HA 0.095 4.435 4.340 0.000 0.000 0.266 659 R C 0.287 176.495 176.300 -0.154 0.000 1.051 659 R CA -0.825 55.174 56.100 -0.168 0.000 0.895 659 R CB 0.652 30.768 30.300 -0.307 0.000 1.246 659 R HN 0.225 nan 8.270 nan 0.000 0.459 660 Y N 0.460 120.738 120.300 -0.037 0.000 2.241 660 Y HA -0.163 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 38.123 38.460 0.033 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 0.489 176.488 176.300 -0.501 0.000 1.157 661 D CA 0.129 53.798 54.000 -0.551 0.000 0.828 661 D CB -0.509 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 0.422 119.712 119.600 -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 -0.610 120.540 121.223 -0.123 0.000 2.298 663 L HA 0.104 4.444 4.340 0.000 0.000 0.209 663 L C 1.439 178.385 176.870 0.127 0.000 1.084 663 L CA 0.144 55.012 54.840 0.046 0.000 0.816 663 L CB -0.263 41.843 42.059 0.079 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 4.690 4.740 0.000 0.000 0.292 664 N C 0.475 176.103 175.510 0.198 0.000 1.302 664 N CA 0.457 53.602 53.050 0.158 0.000 1.007 664 N CB 0.600 39.165 38.487 0.130 0.000 1.408 664 N HN 0.495 nan 8.380 nan 0.000 0.487 665 I N -0.127 120.528 120.570 0.143 0.000 4.866 665 I HA 0.162 4.332 4.170 0.000 0.000 0.325 665 I C 0.197 176.312 176.117 -0.003 0.000 1.240 665 I CA -0.459 60.878 61.300 0.063 0.000 1.355 665 I CB -0.294 37.759 38.000 0.088 0.000 1.395 665 I HN 0.230 nan 8.210 nan 0.000 0.479 666 S N 2.764 118.534 115.700 0.117 0.000 2.457 666 S HA 0.399 4.869 4.470 0.000 0.000 0.294 666 S C 0.121 174.755 174.600 0.058 0.000 1.201 666 S CA -0.392 57.876 58.200 0.113 0.000 1.112 666 S CB 0.101 63.515 63.200 0.357 0.000 1.018 666 S HN 0.365 nan 8.310 nan 0.000 0.511 667 S N 2.675 118.388 115.700 0.021 0.000 2.690 667 S HA 0.645 5.115 4.470 0.000 0.000 0.291 667 S C -0.628 174.032 174.600 0.101 0.000 1.138 667 S CA -0.830 57.408 58.200 0.063 0.000 1.013 667 S CB 1.077 64.327 63.200 0.084 0.000 1.053 667 S HN 0.755 nan 8.310 nan 0.000 0.539 668 L N 2.487 123.756 121.223 0.077 0.000 2.319 668 L HA 0.473 4.813 4.340 0.000 0.000 0.281 668 L C -0.212 176.684 176.870 0.044 0.000 1.005 668 L CA -0.263 54.616 54.840 0.065 0.000 0.828 668 L CB 0.847 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 2.139 122.661 120.500 0.036 0.000 2.594 669 R HA 0.123 4.463 4.340 0.000 0.000 0.272 669 R C 0.738 177.031 176.300 -0.012 0.000 1.074 669 R CA -0.004 56.093 56.100 -0.006 0.000 1.105 669 R CB 0.746 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 0.353 176.339 176.000 -0.023 0.000 0.967 670 Q CA 1.750 57.541 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 4.737 4.640 0.000 0.000 0.226 671 D C 0.994 177.280 176.300 -0.023 0.000 1.020 671 D CA 0.610 54.592 54.000 -0.031 0.000 0.892 671 D CB -0.152 40.621 40.800 -0.045 0.000 0.900 671 D HN 0.374 nan 8.370 nan 0.000 0.531 672 G N -0.134 108.656 108.800 -0.016 0.000 2.142 672 G HA2 -0.257 3.703 3.960 0.000 0.000 0.225 672 G HA3 -0.257 3.703 3.960 0.000 0.000 0.225 672 G C -0.258 174.637 174.900 -0.008 0.000 1.015 672 G CA -0.110 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 0.515 120.911 120.400 -0.006 0.000 2.507 673 K HA 0.496 4.816 4.320 0.000 0.000 0.251 673 K C -0.121 176.496 176.600 0.029 0.000 0.943 673 K CA -0.733 55.554 56.287 -0.000 0.000 0.794 673 K CB 1.782 34.273 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 4.493 4.350 0.000 0.000 0.303 674 T C -0.736 174.038 174.700 0.124 0.000 1.025 674 T CA 0.258 62.399 62.100 0.069 0.000 1.142 674 T CB 0.008 68.906 68.868 0.051 0.000 0.947 674 T HN 0.299 nan 8.240 nan 0.000 0.544 675 F N 4.118 124.032 119.950 -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 -1.844 56.091 58.000 -0.109 0.000 0.920 675 F CB 0.640 39.582 39.000 -0.097 0.000 1.160 675 F HN 0.416 nan 8.300 nan 0.000 0.440 676 I N 4.017 124.102 120.570 -0.809 0.000 2.566 676 I HA 0.345 4.515 4.170 0.000 0.000 0.303 676 I C -1.074 174.210 176.117 -1.388 0.000 0.983 676 I CA -0.655 60.120 61.300 -0.875 0.000 1.235 676 I CB 1.756 39.287 38.000 -0.783 0.000 1.386 676 I HN 0.513 nan 8.210 nan 0.000 0.494 677 D N 2.728 122.557 120.400 -0.952 0.000 2.575 677 D HA 0.343 4.983 4.640 0.000 0.000 0.250 677 D C 0.039 176.059 176.300 -0.467 0.000 1.279 677 D CA -0.391 53.138 54.000 -0.785 0.000 0.925 677 D CB 0.911 41.405 40.800 -0.509 0.000 1.261 677 D HN 0.240 nan 8.370 nan 0.000 0.567 678 F N 2.260 122.124 119.950 -0.143 0.000 2.206 678 F HA 0.069 4.596 4.527 0.000 0.000 0.298 678 F C 2.234 178.022 175.800 -0.020 0.000 1.090 678 F CA 0.497 58.466 58.000 -0.051 0.000 1.323 678 F CB -0.338 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 0.794 121.265 120.400 0.118 0.000 2.074 679 K HA -0.267 4.053 4.320 0.000 0.000 0.209 679 K C 2.069 178.664 176.600 -0.010 0.000 1.048 679 K CA 1.647 57.971 56.287 0.063 0.000 0.926 679 K CB -0.450 32.074 32.500 0.039 0.000 0.713 679 K HN 0.222 nan 8.250 nan 0.000 0.444 680 K N 0.271 120.607 120.400 -0.108 0.000 2.173 680 K HA -0.190 4.130 4.320 0.000 0.000 0.207 680 K C 0.284 176.670 176.600 -0.357 0.000 1.046 680 K CA 1.485 57.606 56.287 -0.278 0.000 0.929 680 K CB -0.000 32.245 32.500 -0.426 0.000 0.720 680 K HN 0.125 nan 8.250 nan 0.000 0.453 681 Y N -0.393 119.917 120.300 0.017 0.000 2.557 681 Y HA 0.234 4.784 4.550 -0.000 0.000 0.352 681 Y C -0.205 175.712 175.900 0.029 0.000 0.918 681 Y CA -0.699 57.410 58.100 0.015 0.000 1.232 681 Y CB 0.514 38.980 38.460 0.011 0.000 1.235 681 Y HN 0.074 nan 8.280 nan 0.000 0.596 682 N N 0.488 119.271 118.700 0.140 0.000 2.228 682 N HA 0.052 4.792 4.740 0.000 0.000 0.237 682 N C -1.280 174.268 175.510 0.062 0.000 1.382 682 N CA 0.132 53.243 53.050 0.102 0.000 0.787 682 N CB 0.389 38.942 38.487 0.109 0.000 1.320 682 N HN 0.137 nan 8.380 nan 0.000 0.507 683 D N 1.753 122.183 120.400 0.051 0.000 2.760 683 D HA -0.181 4.459 4.640 0.000 0.000 0.244 683 D C 0.059 176.369 176.300 0.017 0.000 1.123 683 D CA 1.067 55.083 54.000 0.027 0.000 0.719 683 D CB -0.589 40.224 40.800 0.022 0.000 1.045 683 D HN 0.594 nan 8.370 nan 0.000 0.426 684 K N -2.287 118.118 120.400 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 -0.837 31.665 32.500 0.004 0.000 1.421 684 K HN 0.419 nan 8.250 nan 0.000 0.440 685 L N 2.515 123.759 121.223 0.034 0.000 2.350 685 L HA 0.303 4.643 4.340 0.000 0.000 0.275 685 L C -1.591 175.322 176.870 0.072 0.000 1.099 685 L CA -2.213 52.655 54.840 0.046 0.000 0.808 685 L CB 0.447 42.527 42.059 0.034 0.000 1.149 685 L HN -0.078 nan 8.230 nan 0.000 0.442 686 P HA 0.017 nan 4.420 nan 0.000 0.274 686 P C -0.109 177.259 177.300 0.113 0.000 1.264 686 P CA -0.374 62.796 63.100 0.117 0.000 0.795 686 P CB 0.650 32.416 31.700 0.111 0.000 1.064 687 L N -0.977 120.305 121.223 0.098 0.000 2.456 687 L HA 0.002 4.342 4.340 0.000 0.000 0.266 687 L C 0.680 177.632 176.870 0.136 0.000 1.258 687 L CA 0.278 55.150 54.840 0.053 0.000 0.823 687 L CB -0.492 41.508 42.059 -0.098 0.000 1.100 687 L HN 0.399 nan 8.230 nan 0.000 0.531 688 Y N 1.363 121.652 120.300 -0.018 0.000 2.447 688 Y HA 0.435 4.985 4.550 -0.000 0.000 0.325 688 Y C -0.292 175.612 175.900 0.007 0.000 0.976 688 Y CA -0.927 57.173 58.100 0.000 0.000 1.280 688 Y CB 0.630 39.096 38.460 0.011 0.000 1.104 688 Y HN 0.271 nan 8.280 nan 0.000 0.486 689 I N 5.582 125.945 120.570 -0.344 0.000 2.241 689 I HA 0.058 4.228 4.170 0.000 0.000 0.294 689 I C 1.364 177.103 176.117 -0.631 0.000 1.145 689 I CA 0.039 61.121 61.300 -0.362 0.000 1.261 689 I CB 0.750 38.635 38.000 -0.192 0.000 1.475 689 I HN 0.694 nan 8.210 nan 0.000 0.533 690 S N 4.526 119.775 115.700 -0.752 0.000 2.400 690 S HA -0.128 4.342 4.470 0.000 0.000 0.232 690 S C 0.893 175.156 174.600 -0.563 0.000 1.025 690 S CA 1.333 59.138 58.200 -0.658 0.000 0.993 690 S CB -0.026 63.038 63.200 -0.227 0.000 0.808 690 S HN 0.727 nan 8.310 nan 0.000 0.478 691 N N -0.261 117.950 118.700 -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 51.069 53.050 -0.805 0.000 0.885 691 N CB 2.021 39.734 38.487 -1.290 0.000 1.455 691 N HN -0.013 nan 8.380 nan 0.000 0.521 692 P HA 0.047 nan 4.420 nan 0.000 0.274 692 P C -0.325 177.000 177.300 0.042 0.000 1.370 692 P CA 0.602 63.648 63.100 -0.090 0.000 0.760 692 P CB -0.021 31.647 31.700 -0.054 0.000 1.308 693 N N -2.172 116.503 118.700 -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 52.867 53.050 0.111 0.000 0.896 693 N CB 0.086 38.576 38.487 0.005 0.000 1.064 693 N HN 0.230 nan 8.380 nan 0.000 0.518 694 Y N 1.109 121.417 120.300 0.013 0.000 2.219 694 Y HA 0.207 4.757 4.550 -0.000 0.000 0.375 694 Y C 0.559 176.436 175.900 -0.039 0.000 1.333 694 Y CA -0.505 57.581 58.100 -0.024 0.000 1.799 694 Y CB 0.649 39.075 38.460 -0.058 0.000 1.611 694 Y HN -0.359 nan 8.280 nan 0.000 0.635 695 K N 0.748 121.203 120.400 0.093 0.000 2.345 695 K HA 0.429 4.749 4.320 0.000 0.000 0.255 695 K C -1.649 174.912 176.600 -0.065 0.000 0.934 695 K CA -0.692 55.581 56.287 -0.024 0.000 0.801 695 K CB 2.272 34.739 32.500 -0.055 0.000 1.137 695 K HN 0.208 nan 8.250 nan 0.000 0.424 696 V N 3.930 123.782 119.914 -0.103 0.000 2.318 696 V HA 0.186 4.306 4.120 0.000 0.000 0.271 696 V C -0.421 175.592 176.094 -0.136 0.000 1.030 696 V CA -0.896 61.329 62.300 -0.126 0.000 0.844 696 V CB 0.668 32.420 31.823 -0.118 0.000 1.015 696 V HN 0.683 nan 8.190 nan 0.000 0.460 697 N N 3.509 122.099 118.700 -0.185 0.000 2.443 697 N HA 0.649 5.389 4.740 0.000 0.000 0.295 697 N C -0.797 174.505 175.510 -0.348 0.000 1.076 697 N CA -0.271 52.610 53.050 -0.281 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 -0.089 0.000 1.052 698 V CA -0.717 61.498 62.300 -0.140 0.000 0.885 698 V CB 1.050 32.928 31.823 0.091 0.000 0.999 698 V HN 0.471 nan 8.190 nan 0.000 0.424 699 Y N 1.727 122.134 120.300 0.179 0.000 2.598 699 Y HA 0.868 5.418 4.550 -0.000 0.000 0.340 699 Y C 0.372 176.479 175.900 0.345 0.000 1.038 699 Y CA -1.434 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 0.811 123.875 122.820 0.406 0.000 2.340 700 A HA 0.820 5.140 4.320 0.000 0.000 0.331 700 A C -1.547 176.062 177.584 0.042 0.000 1.140 700 A CA -0.717 51.425 52.037 0.176 0.000 0.801 700 A CB 0.972 20.049 19.000 0.128 0.000 1.234 700 A HN 0.483 nan 8.150 nan 0.000 0.469 701 V N 2.635 122.516 119.914 -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 1.142 175.834 174.700 -0.014 0.000 1.071 702 T CA -0.317 61.770 62.100 -0.021 0.000 1.128 702 T CB 0.968 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 1.121 121.516 120.400 -0.008 0.000 2.113 703 K HA -0.196 4.124 4.320 0.000 0.000 0.208 703 K C 2.403 178.994 176.600 -0.015 0.000 1.047 703 K CA 2.066 58.342 56.287 -0.017 0.000 0.928 703 K CB -0.143 32.352 32.500 -0.008 0.000 0.716 703 K HN 0.936 nan 8.250 nan 0.000 0.446 704 E N 0.261 120.465 120.200 0.007 0.000 2.268 704 E HA -0.133 4.217 4.350 0.000 0.000 0.195 704 E C 1.303 177.905 176.600 0.004 0.000 0.995 704 E CA 0.929 57.339 56.400 0.016 0.000 0.836 704 E CB 0.007 29.738 29.700 0.051 0.000 0.763 704 E HN 0.229 nan 8.360 nan 0.000 0.491 705 N N 0.514 119.213 118.700 -0.002 0.000 2.368 705 N HA -0.022 4.718 4.740 0.000 0.000 0.178 705 N C 0.417 175.923 175.510 -0.007 0.000 1.076 705 N CA 0.541 53.588 53.050 -0.005 0.000 0.889 705 N CB 0.589 39.072 38.487 -0.006 0.000 1.040 705 N HN 0.121 nan 8.380 nan 0.000 0.463 706 T N 1.608 116.156 114.554 -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 1.907 122.476 120.570 -0.003 0.000 2.982 707 I HA 0.580 4.750 4.170 0.000 0.000 0.312 707 I C 0.166 176.242 176.117 -0.069 0.000 1.041 707 I CA -1.198 60.065 61.300 -0.062 0.000 1.053 707 I CB 1.807 39.768 38.000 -0.065 0.000 1.248 707 I HN 0.568 nan 8.210 nan 0.000 0.471 708 I N -0.732 119.714 120.570 -0.207 0.000 4.439 708 I HA 0.501 4.671 4.170 0.000 0.000 0.331 708 I C -0.360 175.382 176.117 -0.626 0.000 1.345 708 I CA -0.217 60.955 61.300 -0.214 0.000 1.193 708 I CB -0.879 36.992 38.000 -0.214 0.000 1.221 708 I HN 0.641 nan 8.210 nan 0.000 0.429 709 N N 0.221 118.459 118.700 -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 -0.855 0.000 0.812 709 N CB 1.688 39.919 38.487 -0.426 0.000 1.557 709 N HN -0.226 nan 8.380 nan 0.000 0.487 710 P HA 0.144 nan 4.420 nan 0.000 0.267 710 P C -0.431 176.815 177.300 -0.091 0.000 1.200 710 P CA 0.081 63.123 63.100 -0.097 0.000 0.772 710 P CB 0.518 32.235 31.700 0.028 0.000 0.855 711 S N 1.428 117.102 115.700 -0.043 0.000 2.641 711 S HA -0.033 4.437 4.470 0.000 0.000 0.251 711 S C 1.554 176.137 174.600 -0.030 0.000 1.332 711 S CA -0.504 57.672 58.200 -0.039 0.000 0.968 711 S CB 0.034 63.224 63.200 -0.017 0.000 0.987 711 S HN 0.492 nan 8.310 nan 0.000 0.587 712 E N 1.572 121.757 120.200 -0.025 0.000 2.113 712 E HA -0.263 4.087 4.350 0.000 0.000 0.210 712 E C 1.611 178.206 176.600 -0.009 0.000 1.040 712 E CA 2.248 58.637 56.400 -0.018 0.000 0.847 712 E CB -0.848 28.844 29.700 -0.014 0.000 0.755 712 E HN 0.718 nan 8.360 nan 0.000 0.459 713 N N -0.495 118.204 118.700 -0.002 0.000 2.132 713 N HA -0.007 4.733 4.740 0.000 0.000 0.188 713 N C 1.377 176.894 175.510 0.012 0.000 1.069 713 N CA 1.459 54.513 53.050 0.006 0.000 0.887 713 N CB -0.559 37.933 38.487 0.008 0.000 1.059 713 N HN 0.180 nan 8.380 nan 0.000 0.453 714 G N -1.830 106.983 108.800 0.020 0.000 5.310 714 G HA2 0.052 4.012 3.960 0.000 0.000 0.203 714 G HA3 0.052 4.012 3.960 0.000 0.000 0.203 714 G C -1.324 173.605 174.900 0.049 0.000 0.800 714 G CA -0.438 44.683 45.100 0.035 0.000 0.754 714 G HN 0.161 nan 8.290 nan 0.000 0.308 715 D N 2.462 122.887 120.400 0.042 0.000 2.429 715 D HA 0.163 4.803 4.640 0.000 0.000 0.253 715 D C 1.530 177.886 176.300 0.093 0.000 1.294 715 D CA 0.500 54.531 54.000 0.051 0.000 1.063 715 D CB 0.870 41.692 40.800 0.035 0.000 1.096 715 D HN 0.317 nan 8.370 nan 0.000 0.516 716 T N -1.480 113.139 114.554 0.109 0.000 3.406 716 T HA 0.202 4.552 4.350 0.000 0.000 0.244 716 T C 0.486 175.240 174.700 0.089 0.000 0.949 716 T CA -0.729 61.472 62.100 0.169 0.000 0.926 716 T CB -0.438 68.497 68.868 0.111 0.000 1.089 716 T HN 0.134 nan 8.240 nan 0.000 0.604 717 S N -0.180 115.570 115.700 0.084 0.000 2.600 717 S HA 0.484 4.954 4.470 0.000 0.000 0.300 717 S C 0.667 175.306 174.600 0.066 0.000 1.087 717 S CA -0.492 57.737 58.200 0.049 0.000 0.965 717 S CB 1.460 64.679 63.200 0.033 0.000 1.089 717 S HN 0.379 nan 8.310 nan 0.000 0.496 718 T N -0.596 113.989 114.554 0.053 0.000 3.658 718 T HA 0.067 4.417 4.350 0.000 0.000 0.250 718 T C 0.922 175.657 174.700 0.060 0.000 1.060 718 T CA 0.289 62.429 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 2.413 121.142 118.700 0.049 0.000 2.048 719 N HA 0.040 4.780 4.740 0.000 0.000 0.193 719 N C 1.476 177.003 175.510 0.028 0.000 1.061 719 N CA 1.416 54.487 53.050 0.036 0.000 0.849 719 N CB -0.765 37.740 38.487 0.029 0.000 1.044 719 N HN 0.489 nan 8.380 nan 0.000 0.429 720 G N 0.448 109.262 108.800 0.025 0.000 3.213 720 G HA2 0.435 4.395 3.960 0.000 0.000 0.263 720 G HA3 0.435 4.395 3.960 0.000 0.000 0.263 720 G C -0.589 174.320 174.900 0.014 0.000 0.829 720 G CA -0.205 44.903 45.100 0.013 0.000 1.983 720 G HN 0.308 nan 8.290 nan 0.000 0.616 721 I N -0.249 120.330 120.570 0.015 0.000 2.647 721 I HA 0.297 4.467 4.170 0.000 0.000 0.295 721 I C -0.106 176.005 176.117 -0.010 0.000 1.078 721 I CA -0.977 60.332 61.300 0.014 0.000 1.048 721 I CB 3.066 41.090 38.000 0.041 0.000 1.239 721 I HN 0.042 nan 8.210 nan 0.000 0.421 722 K N 6.788 127.178 120.400 -0.018 0.000 2.222 722 K HA 0.201 4.521 4.320 0.000 0.000 0.243 722 K C 0.007 176.572 176.600 -0.058 0.000 1.160 722 K CA -0.464 55.797 56.287 -0.043 0.000 1.090 722 K CB 0.162 32.642 32.500 -0.033 0.000 1.694 722 K HN 0.445 nan 8.250 nan 0.000 0.361 723 K N 2.090 122.435 120.400 -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 -0.396 55.821 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 0.726 121.197 120.570 -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 2.195 40.163 38.000 -0.053 0.000 1.239 724 I HN 0.536 nan 8.210 nan 0.000 0.420 725 L N 6.099 127.290 121.223 -0.053 0.000 2.600 725 L HA 0.118 4.458 4.340 0.000 0.000 0.278 725 L C 0.206 177.163 176.870 0.145 0.000 1.139 725 L CA 0.397 55.339 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 5.341 126.038 120.570 0.212 0.000 3.039 726 I HA 0.184 4.354 4.170 0.000 0.000 0.270 726 I C 0.041 176.273 176.117 0.192 0.000 1.150 726 I CA 0.644 61.978 61.300 0.058 0.000 1.448 726 I CB 0.045 38.005 38.000 -0.068 0.000 1.197 726 I HN 0.395 nan 8.210 nan 0.000 0.450 727 F N -0.208 119.743 119.950 0.002 0.000 2.565 727 F HA 0.657 5.184 4.527 0.000 0.000 0.313 727 F C -0.136 175.649 175.800 -0.025 0.000 1.091 727 F CA -1.121 56.869 58.000 -0.017 0.000 0.915 727 F CB 1.902 40.880 39.000 -0.036 0.000 1.208 727 F HN -0.304 nan 8.300 nan 0.000 0.453 728 S N 5.506 120.873 115.700 -0.555 0.000 2.689 728 S HA 0.376 4.846 4.470 0.000 0.000 0.151 728 S C -1.639 172.647 174.600 -0.524 0.000 1.155 728 S CA -0.693 57.264 58.200 -0.406 0.000 1.144 728 S CB -0.229 62.875 63.200 -0.160 0.000 1.526 728 S HN 0.523 nan 8.310 nan 0.000 0.419 729 K N 2.283 122.264 120.400 -0.700 0.000 2.267 729 K HA 0.556 4.876 4.320 0.000 0.000 0.246 729 K C -0.026 176.385 176.600 -0.316 0.000 0.954 729 K CA -0.984 54.996 56.287 -0.511 0.000 0.824 729 K CB 1.106 33.247 32.500 -0.599 0.000 1.167 729 K HN 0.337 nan 8.250 nan 0.000 0.431 730 K N 0.033 120.250 120.400 -0.306 0.000 2.202 730 K HA 0.084 4.404 4.320 0.000 0.000 0.238 730 K C 1.465 177.942 176.600 -0.205 0.000 1.070 730 K CA 0.116 56.244 56.287 -0.264 0.000 0.859 730 K CB 0.025 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 -0.059 108.702 108.800 -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 0.975 175.904 174.900 0.050 0.000 1.141 731 G CA 0.247 45.350 45.100 0.004 0.000 0.797 731 G HN 0.582 nan 8.290 nan 0.000 0.531 732 Y N -0.292 119.990 120.300 -0.031 0.000 2.461 732 Y HA 0.477 5.027 4.550 0.000 0.000 0.277 732 Y C 1.291 177.186 175.900 -0.008 0.000 1.182 732 Y CA -0.847 57.239 58.100 -0.023 0.000 1.276 732 Y CB -0.109 38.333 38.460 -0.029 0.000 1.087 732 Y HN 0.214 nan 8.280 nan 0.000 0.519 733 E N 0.347 120.403 120.200 -0.240 0.000 2.569 733 E HA 0.297 4.647 4.350 0.000 0.000 0.205 733 E C 0.515 177.088 176.600 -0.046 0.000 1.006 733 E CA 0.097 56.390 56.400 -0.178 0.000 0.985 733 E CB 0.359 29.878 29.700 -0.302 0.000 1.060 733 E HN 0.554 nan 8.360 nan 0.000 0.460 734 I N -0.878 119.692 120.570 -0.001 0.000 4.274 734 I HA 0.340 4.510 4.170 0.000 0.000 0.246 734 I C 1.052 177.204 176.117 0.059 0.000 1.052 734 I CA -0.200 61.133 61.300 0.056 0.000 1.840 734 I CB 0.693 38.738 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