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 3dyu_1_A DATA FIRST_RESID 230 DATA SEQUENCE EKIPIIVGDY GPMWVYPTST FDCVVADPRK GSKMYGLKSY IEYQLTPTNT DATA SEQUENCE NRSVNHRYKH FDWLYERLLV KFGSAIPIPS LPDKQVTGRF EEEFIKMRME DATA SEQUENCE RLQAWMTRMC RHPVISESEV FQQFLNFRDE KEWKTGKRKA ERDELAGVMI DATA SEQUENCE FSTMEPEAPD LDLVEIEQKC EAVGKFTKAM DDGVKELLTV GQEHWKRCTG DATA SEQUENCE PLPKEYQKIG KALQSLATVF SSSGYQGETD LNDAITEAGK TYEEIASLVA DATA SEQUENCE EQPKKDLHFL MECNHEYKGF LGCFPDIIGT HKGAIEKVKE SDKLVATSKI DATA SEQUENCE TLQDKQNMVK RVSIMSYALQ AEMNHFHSNR IYDYNSVIRL YLEQQVQFYE DATA SEQUENCE TIAEKLRQAL SRFPVM 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 230 E HA 0.000 nan 4.350 nan 0.000 0.291 230 E C 0.000 176.613 176.600 0.022 0.000 1.382 230 E CA 0.000 56.411 56.400 0.018 0.000 0.976 230 E CB 0.000 29.708 29.700 0.014 0.000 0.812 231 K N 3.193 123.606 120.400 0.022 0.000 2.316 231 K HA 0.366 4.685 4.320 -0.001 0.000 0.289 231 K C -0.244 176.366 176.600 0.016 0.000 1.070 231 K CA -0.141 56.160 56.287 0.023 0.000 0.928 231 K CB 0.709 33.222 32.500 0.022 0.000 1.039 231 K HN 0.321 nan 8.250 nan 0.000 0.480 232 I N 6.066 126.656 120.570 0.034 0.000 2.649 232 I HA 0.186 4.356 4.170 -0.001 0.000 0.275 232 I C -2.518 173.671 176.117 0.119 0.000 1.153 232 I CA -2.238 59.084 61.300 0.036 0.000 1.069 232 I CB 1.092 39.104 38.000 0.020 0.000 1.227 232 I HN 0.407 nan 8.210 nan 0.000 0.505 233 P HA 0.590 nan 4.420 nan 0.000 0.290 233 P C -0.698 176.735 177.300 0.222 0.000 1.283 233 P CA -0.539 62.644 63.100 0.137 0.000 0.869 233 P CB 2.491 34.242 31.700 0.084 0.000 1.100 234 I N 3.218 123.868 120.570 0.134 0.000 2.447 234 I HA 0.415 4.584 4.170 -0.001 0.000 0.287 234 I C 0.561 176.681 176.117 0.006 0.000 1.023 234 I CA -1.010 60.342 61.300 0.087 0.000 1.083 234 I CB 1.790 39.806 38.000 0.027 0.000 1.245 234 I HN 0.303 nan 8.210 nan 0.000 0.434 235 I N 4.285 124.878 120.570 0.038 0.000 2.982 235 I HA 0.771 4.940 4.170 -0.001 0.000 0.312 235 I C -0.743 175.403 176.117 0.047 0.000 1.041 235 I CA -0.799 60.518 61.300 0.027 0.000 1.053 235 I CB 1.985 40.015 38.000 0.050 0.000 1.248 235 I HN 0.168 nan 8.210 nan 0.000 0.471 236 V N 1.223 121.168 119.914 0.051 0.000 3.093 236 V HA 0.946 5.066 4.120 -0.001 0.000 0.320 236 V C 0.595 176.722 176.094 0.056 0.000 1.093 236 V CA 0.052 62.399 62.300 0.079 0.000 1.016 236 V CB 1.213 33.093 31.823 0.094 0.000 1.096 236 V HN 1.143 nan 8.190 nan 0.000 0.452 237 G N -0.544 108.293 108.800 0.061 0.000 2.634 237 G HA2 0.348 4.307 3.960 -0.001 0.000 0.309 237 G HA3 0.348 4.307 3.960 -0.001 0.000 0.309 237 G C -0.387 174.556 174.900 0.072 0.000 1.299 237 G CA -0.117 45.008 45.100 0.041 0.000 0.798 237 G HN 0.483 nan 8.290 nan 0.000 0.490 238 D N -0.602 119.846 120.400 0.079 0.000 2.117 238 D HA -0.065 4.574 4.640 -0.001 0.000 0.198 238 D C 1.599 178.071 176.300 0.287 0.000 0.982 238 D CA 1.311 55.407 54.000 0.160 0.000 0.828 238 D CB 0.071 40.978 40.800 0.178 0.000 0.967 238 D HN 0.257 nan 8.370 nan 0.000 0.464 239 Y N 0.783 121.077 120.300 -0.011 0.000 2.578 239 Y HA 0.283 4.832 4.550 -0.002 0.000 0.297 239 Y C 1.838 177.731 175.900 -0.012 0.000 1.176 239 Y CA 0.173 58.263 58.100 -0.018 0.000 1.315 239 Y CB -0.278 38.170 38.460 -0.019 0.000 1.031 239 Y HN -0.004 nan 8.280 nan 0.000 0.524 240 G N -0.121 108.773 108.800 0.157 0.000 2.526 240 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.250 240 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.250 240 G C -2.771 172.179 174.900 0.084 0.000 1.289 240 G CA -1.025 44.129 45.100 0.091 0.000 0.947 240 G HN -0.065 nan 8.290 nan 0.000 0.517 241 P HA 0.363 nan 4.420 nan 0.000 0.266 241 P C 0.107 177.401 177.300 -0.012 0.000 1.193 241 P CA 0.949 64.096 63.100 0.079 0.000 0.770 241 P CB 0.434 32.230 31.700 0.160 0.000 0.836 242 M N -0.791 118.780 119.600 -0.047 0.000 2.732 242 M HA 0.469 4.948 4.480 -0.001 0.000 0.272 242 M C -1.281 174.990 176.300 -0.049 0.000 1.203 242 M CA -1.007 54.255 55.300 -0.064 0.000 0.841 242 M CB 1.462 34.132 32.600 0.117 0.000 1.685 242 M HN 0.118 nan 8.290 nan 0.000 0.492 243 W N 0.330 121.717 121.300 0.145 0.000 2.030 243 W HA 0.558 5.218 4.660 -0.000 0.000 0.360 243 W C -0.147 176.376 176.519 0.006 0.000 1.370 243 W CA -0.887 56.427 57.345 -0.051 0.000 1.433 243 W CB 0.490 29.733 29.460 -0.361 0.000 1.204 243 W HN 0.337 nan 8.180 nan 0.000 0.649 244 V N 2.359 122.407 119.914 0.222 0.000 2.334 244 V HA 0.081 4.201 4.120 -0.001 0.000 0.267 244 V C -0.723 175.418 176.094 0.078 0.000 1.040 244 V CA -0.861 61.544 62.300 0.175 0.000 0.866 244 V CB -0.923 30.970 31.823 0.118 0.000 1.019 244 V HN 0.236 nan 8.190 nan 0.000 0.468 245 Y N 6.973 127.322 120.300 0.082 0.000 2.377 245 Y HA 0.348 4.898 4.550 -0.000 0.000 0.330 245 Y C -0.981 174.943 175.900 0.040 0.000 1.108 245 Y CA -2.532 55.597 58.100 0.049 0.000 1.308 245 Y CB 0.110 38.593 38.460 0.039 0.000 1.216 245 Y HN 0.492 nan 8.280 nan 0.000 0.518 246 P HA -0.032 nan 4.420 nan 0.000 0.270 246 P C 0.525 177.897 177.300 0.121 0.000 1.223 246 P CA -0.036 63.132 63.100 0.113 0.000 0.785 246 P CB 1.411 33.177 31.700 0.111 0.000 0.923 247 T N -0.405 114.205 114.554 0.095 0.000 2.978 247 T HA -0.017 4.333 4.350 -0.001 0.000 0.262 247 T C 0.981 175.730 174.700 0.080 0.000 1.063 247 T CA 0.876 63.023 62.100 0.078 0.000 1.140 247 T CB -0.529 68.375 68.868 0.060 0.000 0.886 247 T HN 0.578 nan 8.240 nan 0.000 0.470 248 S N 2.474 118.229 115.700 0.092 0.000 3.170 248 S HA 0.379 4.849 4.470 -0.001 0.000 0.257 248 S C 0.148 174.844 174.600 0.161 0.000 1.284 248 S CA -0.757 57.505 58.200 0.103 0.000 0.973 248 S CB -0.003 63.247 63.200 0.083 0.000 1.330 248 S HN 0.297 nan 8.310 nan 0.000 0.493 249 T N 3.499 118.139 114.554 0.143 0.000 2.855 249 T HA 0.430 4.780 4.350 -0.001 0.000 0.314 249 T C -0.294 174.556 174.700 0.250 0.000 1.077 249 T CA -0.108 62.084 62.100 0.154 0.000 1.095 249 T CB -0.136 68.776 68.868 0.074 0.000 0.987 249 T HN 0.830 nan 8.240 nan 0.000 0.546 250 F N -0.245 119.737 119.950 0.053 0.000 2.635 250 F HA 0.701 5.227 4.527 -0.001 0.000 0.314 250 F C -1.304 174.542 175.800 0.076 0.000 1.119 250 F CA -1.241 56.797 58.000 0.062 0.000 1.000 250 F CB 1.355 40.396 39.000 0.069 0.000 1.278 250 F HN 0.444 nan 8.300 nan 0.000 0.446 251 D N 1.686 122.143 120.400 0.095 0.000 2.666 251 D HA 0.701 5.340 4.640 -0.001 0.000 0.252 251 D C -1.460 174.960 176.300 0.200 0.000 1.143 251 D CA -0.336 53.670 54.000 0.011 0.000 1.096 251 D CB 2.300 43.120 40.800 0.033 0.000 1.260 251 D HN 0.986 nan 8.370 nan 0.000 0.633 252 C N 0.770 120.172 119.300 0.170 0.000 3.181 252 C HA 0.635 5.095 4.460 -0.001 0.000 0.362 252 C C -1.372 173.729 174.990 0.184 0.000 1.125 252 C CA -0.456 58.696 59.018 0.224 0.000 1.265 252 C CB 0.307 28.229 27.740 0.303 0.000 1.632 252 C HN 0.309 nan 8.230 nan 0.000 0.525 253 V N 4.597 124.615 119.914 0.173 0.000 2.713 253 V HA 0.759 4.879 4.120 -0.001 0.000 0.307 253 V C -0.316 175.889 176.094 0.185 0.000 1.052 253 V CA -0.380 62.013 62.300 0.154 0.000 0.967 253 V CB 1.870 33.767 31.823 0.123 0.000 1.019 253 V HN 0.762 nan 8.190 nan 0.000 0.459 254 V N 2.893 122.912 119.914 0.176 0.000 2.532 254 V HA 0.886 5.006 4.120 -0.001 0.000 0.294 254 V C 0.016 176.221 176.094 0.184 0.000 1.036 254 V CA 0.273 62.697 62.300 0.207 0.000 0.876 254 V CB 0.994 32.930 31.823 0.189 0.000 1.012 254 V HN 1.205 nan 8.190 nan 0.000 0.432 255 A N 2.941 125.883 122.820 0.203 0.000 2.806 255 A HA 0.765 5.085 4.320 -0.001 0.000 0.310 255 A C -0.782 176.902 177.584 0.166 0.000 1.169 255 A CA -0.292 51.853 52.037 0.180 0.000 0.621 255 A CB 0.771 19.846 19.000 0.124 0.000 1.412 255 A HN 0.636 nan 8.150 nan 0.000 0.576 256 D N 0.399 120.868 120.400 0.115 0.000 2.956 256 D HA -0.092 4.548 4.640 -0.001 0.000 0.240 256 D C -2.250 174.078 176.300 0.047 0.000 1.141 256 D CA 1.144 55.187 54.000 0.072 0.000 0.820 256 D CB -0.992 39.841 40.800 0.056 0.000 0.988 256 D HN 0.368 nan 8.370 nan 0.000 0.417 257 P HA -0.088 nan 4.420 nan 0.000 0.252 257 P C 0.719 177.966 177.300 -0.088 0.000 1.183 257 P CA 0.290 63.336 63.100 -0.089 0.000 0.973 257 P CB 0.345 32.023 31.700 -0.037 0.000 0.990 258 R N 2.731 123.165 120.500 -0.109 0.000 2.697 258 R HA 0.412 4.751 4.340 -0.001 0.000 0.262 258 R C 0.500 176.735 176.300 -0.108 0.000 1.255 258 R CA -0.429 55.621 56.100 -0.083 0.000 1.136 258 R CB -0.037 30.226 30.300 -0.062 0.000 1.169 258 R HN 0.293 nan 8.270 nan 0.000 0.594 259 K N -0.415 119.918 120.400 -0.111 0.000 2.615 259 K HA 0.405 4.725 4.320 -0.001 0.000 0.249 259 K C -0.802 175.676 176.600 -0.203 0.000 0.977 259 K CA -0.224 55.973 56.287 -0.151 0.000 0.833 259 K CB 1.475 33.899 32.500 -0.127 0.000 1.208 259 K HN 0.715 nan 8.250 nan 0.000 0.443 260 G N 0.907 109.483 108.800 -0.373 0.000 2.521 260 G HA2 0.670 4.629 3.960 -0.001 0.000 0.323 260 G HA3 0.670 4.629 3.960 -0.001 0.000 0.323 260 G C -1.096 173.517 174.900 -0.479 0.000 1.211 260 G CA -0.702 44.164 45.100 -0.391 0.000 0.979 260 G HN 0.512 nan 8.290 nan 0.000 0.490 261 S N -0.930 114.654 115.700 -0.193 0.000 2.540 261 S HA 0.546 5.016 4.470 -0.001 0.000 0.275 261 S C -0.740 173.967 174.600 0.179 0.000 1.123 261 S CA -0.715 57.466 58.200 -0.032 0.000 0.907 261 S CB 2.086 65.276 63.200 -0.015 0.000 1.081 261 S HN 0.586 nan 8.310 nan 0.000 0.476 262 K N 2.896 123.457 120.400 0.268 0.000 2.814 262 K HA 0.208 4.527 4.320 -0.001 0.000 0.205 262 K C 0.123 176.851 176.600 0.212 0.000 1.093 262 K CA -0.489 55.950 56.287 0.252 0.000 1.035 262 K CB 0.107 32.784 32.500 0.296 0.000 1.220 262 K HN 0.616 nan 8.250 nan 0.000 0.576 263 M N 2.028 121.721 119.600 0.154 0.000 2.239 263 M HA -0.305 4.174 4.480 -0.001 0.000 0.195 263 M C 0.060 176.462 176.300 0.169 0.000 0.341 263 M CA 1.119 56.498 55.300 0.132 0.000 0.375 263 M CB -1.816 30.843 32.600 0.100 0.000 1.117 263 M HN 0.583 nan 8.290 nan 0.000 0.916 264 Y N -0.741 119.601 120.300 0.070 0.000 2.510 264 Y HA 0.349 4.899 4.550 -0.001 0.000 0.273 264 Y C 1.630 177.560 175.900 0.050 0.000 1.119 264 Y CA 1.381 59.519 58.100 0.064 0.000 1.286 264 Y CB 0.487 38.999 38.460 0.086 0.000 1.061 264 Y HN 0.495 nan 8.280 nan 0.000 0.542 265 G N 0.490 109.297 108.800 0.012 0.000 2.938 265 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.234 265 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.234 265 G C -0.746 174.150 174.900 -0.006 0.000 1.707 265 G CA -0.115 44.945 45.100 -0.066 0.000 1.299 265 G HN 0.204 nan 8.290 nan 0.000 0.515 266 L N 2.011 123.227 121.223 -0.012 0.000 2.828 266 L HA 0.773 5.113 4.340 -0.001 0.000 0.233 266 L C 0.476 177.456 176.870 0.184 0.000 1.250 266 L CA 0.403 55.272 54.840 0.048 0.000 1.125 266 L CB 0.001 42.069 42.059 0.014 0.000 1.432 266 L HN 0.527 nan 8.230 nan 0.000 0.444 267 K N 0.315 120.884 120.400 0.282 0.000 3.365 267 K HA 0.299 4.618 4.320 -0.001 0.000 0.187 267 K C -0.627 176.182 176.600 0.349 0.000 1.062 267 K CA -0.043 56.492 56.287 0.414 0.000 0.882 267 K CB 0.491 33.457 32.500 0.778 0.000 0.750 267 K HN 0.263 nan 8.250 nan 0.000 0.479 268 S N 2.175 118.040 115.700 0.274 0.000 2.416 268 S HA 0.148 4.618 4.470 -0.001 0.000 0.287 268 S C -0.474 174.287 174.600 0.268 0.000 1.139 268 S CA -0.602 57.685 58.200 0.145 0.000 1.058 268 S CB -0.198 62.975 63.200 -0.045 0.000 0.967 268 S HN 0.355 nan 8.310 nan 0.000 0.495 269 Y N 2.644 123.076 120.300 0.219 0.000 2.480 269 Y HA 0.408 4.957 4.550 -0.001 0.000 0.338 269 Y C 0.357 176.359 175.900 0.170 0.000 1.220 269 Y CA -1.206 56.992 58.100 0.163 0.000 1.430 269 Y CB 0.066 38.578 38.460 0.087 0.000 1.311 269 Y HN 0.318 nan 8.280 nan 0.000 0.575 270 I N 2.531 123.227 120.570 0.210 0.000 2.638 270 I HA 0.150 4.320 4.170 -0.001 0.000 0.286 270 I C 0.088 176.214 176.117 0.014 0.000 1.088 270 I CA -0.226 61.108 61.300 0.056 0.000 1.397 270 I CB 1.065 39.079 38.000 0.024 0.000 1.414 270 I HN 0.867 nan 8.210 nan 0.000 0.566 271 E N 4.599 124.698 120.200 -0.167 0.000 2.248 271 E HA 0.440 4.789 4.350 -0.001 0.000 0.267 271 E C -1.661 174.799 176.600 -0.233 0.000 0.877 271 E CA -0.502 55.872 56.400 -0.044 0.000 0.759 271 E CB 1.584 31.310 29.700 0.043 0.000 1.182 271 E HN 0.332 nan 8.360 nan 0.000 0.418 272 Y N 1.059 121.518 120.300 0.265 0.000 2.519 272 Y HA 0.318 4.868 4.550 -0.001 0.000 0.324 272 Y C 0.115 176.146 175.900 0.219 0.000 1.214 272 Y CA -0.745 57.499 58.100 0.240 0.000 1.260 272 Y CB 1.301 39.934 38.460 0.287 0.000 1.311 272 Y HN 0.412 nan 8.280 nan 0.000 0.505 273 Q N 1.534 121.533 119.800 0.331 0.000 2.333 273 Q HA 0.472 4.811 4.340 -0.001 0.000 0.268 273 Q C -2.094 174.049 176.000 0.239 0.000 1.007 273 Q CA -0.909 55.019 55.803 0.208 0.000 0.810 273 Q CB 0.945 29.750 28.738 0.112 0.000 1.264 273 Q HN 0.590 nan 8.270 nan 0.000 0.452 274 L N 3.746 125.103 121.223 0.223 0.000 2.264 274 L HA 0.366 4.705 4.340 -0.001 0.000 0.287 274 L C -0.255 176.695 176.870 0.134 0.000 1.039 274 L CA -0.038 54.946 54.840 0.241 0.000 0.829 274 L CB 1.460 43.716 42.059 0.328 0.000 1.211 274 L HN 0.522 nan 8.230 nan 0.000 0.427 275 T N 3.739 118.373 114.554 0.133 0.000 2.910 275 T HA 0.416 4.766 4.350 -0.001 0.000 0.323 275 T C -2.338 172.431 174.700 0.116 0.000 1.091 275 T CA -1.386 60.767 62.100 0.089 0.000 0.960 275 T CB 0.760 69.674 68.868 0.076 0.000 1.024 275 T HN 0.207 nan 8.240 nan 0.000 0.509 276 P HA 0.225 nan 4.420 nan 0.000 0.271 276 P C 0.783 178.159 177.300 0.126 0.000 1.244 276 P CA -0.265 62.926 63.100 0.152 0.000 0.793 276 P CB 0.567 32.319 31.700 0.087 0.000 0.984 277 T N -0.963 113.698 114.554 0.179 0.000 3.023 277 T HA -0.032 4.318 4.350 -0.001 0.000 0.249 277 T C 1.404 176.158 174.700 0.089 0.000 1.050 277 T CA 0.359 62.540 62.100 0.136 0.000 1.088 277 T CB -0.559 68.412 68.868 0.171 0.000 0.946 277 T HN 0.532 nan 8.240 nan 0.000 0.480 278 N N 1.815 120.551 118.700 0.061 0.000 2.364 278 N HA -0.081 4.658 4.740 -0.001 0.000 0.183 278 N C 0.908 176.382 175.510 -0.059 0.000 1.022 278 N CA 1.431 54.448 53.050 -0.055 0.000 0.883 278 N CB -0.483 37.810 38.487 -0.323 0.000 0.965 278 N HN 0.334 nan 8.380 nan 0.000 0.438 279 T N -1.705 112.823 114.554 -0.044 0.000 3.252 279 T HA 0.200 4.549 4.350 -0.001 0.000 0.295 279 T C -0.084 174.600 174.700 -0.025 0.000 0.897 279 T CA -0.349 61.726 62.100 -0.042 0.000 0.905 279 T CB 0.240 69.068 68.868 -0.067 0.000 1.202 279 T HN 0.078 nan 8.240 nan 0.000 0.592 280 N N 1.242 119.937 118.700 -0.007 0.000 2.857 280 N HA -0.170 4.570 4.740 -0.001 0.000 0.242 280 N C -0.102 175.395 175.510 -0.021 0.000 0.983 280 N CA 0.988 54.036 53.050 -0.003 0.000 0.934 280 N CB -0.837 37.648 38.487 -0.003 0.000 1.115 280 N HN 0.536 nan 8.380 nan 0.000 0.593 281 R N 1.122 121.598 120.500 -0.041 0.000 2.210 281 R HA 0.358 4.697 4.340 -0.001 0.000 0.338 281 R C 0.392 176.641 176.300 -0.085 0.000 1.062 281 R CA -0.050 56.008 56.100 -0.069 0.000 0.902 281 R CB 1.238 31.487 30.300 -0.086 0.000 1.050 281 R HN 0.021 nan 8.270 nan 0.000 0.461 282 S N 1.786 117.433 115.700 -0.088 0.000 2.614 282 S HA 0.526 4.996 4.470 -0.001 0.000 0.265 282 S C -0.220 174.265 174.600 -0.192 0.000 1.303 282 S CA -0.499 57.644 58.200 -0.095 0.000 1.000 282 S CB 0.770 63.934 63.200 -0.059 0.000 0.935 282 S HN 0.298 nan 8.310 nan 0.000 0.551 283 V N 2.766 122.565 119.914 -0.191 0.000 3.216 283 V HA 0.515 4.634 4.120 -0.001 0.000 0.302 283 V C -1.001 174.951 176.094 -0.238 0.000 1.286 283 V CA -1.188 60.898 62.300 -0.357 0.000 1.048 283 V CB 2.463 33.998 31.823 -0.481 0.000 1.081 283 V HN 0.865 nan 8.190 nan 0.000 0.442 284 N N 1.053 119.551 118.700 -0.337 0.000 2.335 284 N HA 0.666 5.405 4.740 -0.001 0.000 0.304 284 N C -1.421 173.892 175.510 -0.327 0.000 1.135 284 N CA -0.577 52.372 53.050 -0.168 0.000 0.817 284 N CB 1.826 40.254 38.487 -0.098 0.000 1.294 284 N HN 0.736 nan 8.380 nan 0.000 0.497 285 H N 0.196 119.357 119.070 0.152 0.000 3.137 285 H HA 0.168 4.724 4.556 -0.001 0.000 0.336 285 H C -0.402 175.166 175.328 0.401 0.000 1.055 285 H CA -0.511 55.646 56.048 0.181 0.000 1.349 285 H CB 1.899 31.601 29.762 -0.101 0.000 1.939 285 H HN 0.600 nan 8.280 nan 0.000 0.487 286 R N 1.356 122.038 120.500 0.302 0.000 2.577 286 R HA 0.133 4.472 4.340 -0.001 0.000 0.269 286 R C 0.540 177.166 176.300 0.543 0.000 1.084 286 R CA -0.549 55.771 56.100 0.366 0.000 1.163 286 R CB 0.942 31.286 30.300 0.073 0.000 1.100 286 R HN 0.561 nan 8.270 nan 0.000 0.547 287 Y N 1.174 121.792 120.300 0.531 0.000 2.151 287 Y HA -0.307 4.242 4.550 -0.001 0.000 0.284 287 Y C 2.384 178.506 175.900 0.369 0.000 1.166 287 Y CA 2.424 60.793 58.100 0.450 0.000 1.163 287 Y CB -0.064 38.549 38.460 0.255 0.000 0.974 287 Y HN 0.796 nan 8.280 nan 0.000 0.511 288 K N -0.833 119.779 120.400 0.353 0.000 2.228 288 K HA -0.277 4.043 4.320 -0.001 0.000 0.205 288 K C 1.627 178.421 176.600 0.323 0.000 1.045 288 K CA 2.172 58.619 56.287 0.266 0.000 0.931 288 K CB -0.446 32.142 32.500 0.147 0.000 0.727 288 K HN 0.645 nan 8.250 nan 0.000 0.458 289 H N -1.759 117.462 119.070 0.251 0.000 2.436 289 H HA -0.029 4.526 4.556 -0.001 0.000 0.294 289 H C 1.617 177.056 175.328 0.186 0.000 1.048 289 H CA 0.958 57.172 56.048 0.276 0.000 1.353 289 H CB 0.102 29.977 29.762 0.187 0.000 1.414 289 H HN 0.162 nan 8.280 nan 0.000 0.536 290 F N 0.780 120.799 119.950 0.115 0.000 2.163 290 F HA -0.167 4.360 4.527 -0.001 0.000 0.297 290 F C 2.343 177.965 175.800 -0.297 0.000 1.094 290 F CA 1.142 58.999 58.000 -0.238 0.000 1.290 290 F CB -0.139 38.529 39.000 -0.554 0.000 1.017 290 F HN 0.116 nan 8.300 nan 0.000 0.483 291 D N -0.709 119.636 120.400 -0.092 0.000 2.123 291 D HA -0.270 4.370 4.640 -0.001 0.000 0.196 291 D C 2.034 178.427 176.300 0.155 0.000 0.992 291 D CA 1.272 55.285 54.000 0.021 0.000 0.833 291 D CB -0.423 40.446 40.800 0.116 0.000 0.954 291 D HN 0.365 nan 8.370 nan 0.000 0.455 292 W N 0.528 121.871 121.300 0.071 0.000 2.355 292 W HA -0.169 4.490 4.660 -0.001 0.000 0.309 292 W C 2.109 178.643 176.519 0.026 0.000 1.206 292 W CA 1.272 58.661 57.345 0.074 0.000 1.284 292 W CB -0.686 28.864 29.460 0.151 0.000 1.145 292 W HN 0.093 nan 8.180 nan 0.000 0.502 293 L N 0.290 121.607 121.223 0.157 0.000 2.042 293 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 293 L C 2.464 179.291 176.870 -0.071 0.000 1.076 293 L CA 2.317 57.094 54.840 -0.106 0.000 0.749 293 L CB -1.697 40.087 42.059 -0.459 0.000 0.893 293 L HN 0.280 nan 8.230 nan 0.000 0.432 294 Y N 0.925 121.164 120.300 -0.102 0.000 2.070 294 Y HA -0.286 4.263 4.550 -0.001 0.000 0.280 294 Y C 2.388 178.235 175.900 -0.088 0.000 1.148 294 Y CA 2.285 60.382 58.100 -0.004 0.000 1.125 294 Y CB -0.620 37.771 38.460 -0.115 0.000 0.975 294 Y HN 0.406 nan 8.280 nan 0.000 0.492 295 E N -0.392 119.562 120.200 -0.409 0.000 2.097 295 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 295 E C 2.297 178.603 176.600 -0.490 0.000 1.000 295 E CA 1.176 57.262 56.400 -0.524 0.000 0.804 295 E CB -0.129 29.351 29.700 -0.366 0.000 0.740 295 E HN 0.311 nan 8.360 nan 0.000 0.454 296 R N 0.643 120.809 120.500 -0.558 0.000 2.070 296 R HA -0.093 4.247 4.340 -0.001 0.000 0.233 296 R C 2.507 178.610 176.300 -0.329 0.000 1.137 296 R CA 1.007 56.794 56.100 -0.520 0.000 0.945 296 R CB -0.979 28.899 30.300 -0.704 0.000 0.845 296 R HN 0.260 nan 8.270 nan 0.000 0.430 297 L N 0.616 121.723 121.223 -0.194 0.000 2.079 297 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 297 L C 2.478 179.311 176.870 -0.061 0.000 1.081 297 L CA 0.789 55.627 54.840 -0.003 0.000 0.752 297 L CB -0.467 41.635 42.059 0.071 0.000 0.896 297 L HN 0.114 nan 8.230 nan 0.000 0.433 298 L N -0.684 120.399 121.223 -0.234 0.000 2.027 298 L HA -0.155 4.185 4.340 -0.001 0.000 0.206 298 L C 2.383 179.113 176.870 -0.232 0.000 1.074 298 L CA 1.597 56.276 54.840 -0.268 0.000 0.745 298 L CB -0.329 41.425 42.059 -0.509 0.000 0.898 298 L HN -0.081 nan 8.230 nan 0.000 0.433 299 V N -0.267 119.480 119.914 -0.279 0.000 2.343 299 V HA -0.302 3.817 4.120 -0.001 0.000 0.247 299 V C 2.599 178.521 176.094 -0.288 0.000 1.051 299 V CA 2.130 64.278 62.300 -0.254 0.000 1.036 299 V CB -0.734 30.931 31.823 -0.263 0.000 0.654 299 V HN 0.486 nan 8.190 nan 0.000 0.451 300 K N -0.355 119.810 120.400 -0.392 0.000 2.007 300 K HA -0.088 4.231 4.320 -0.001 0.000 0.206 300 K C 1.794 177.979 176.600 -0.692 0.000 1.047 300 K CA 1.859 57.757 56.287 -0.647 0.000 0.937 300 K CB -0.104 31.776 32.500 -1.033 0.000 0.718 300 K HN 0.484 nan 8.250 nan 0.000 0.438 301 F N -0.719 119.087 119.950 -0.239 0.000 2.704 301 F HA 0.286 4.813 4.527 -0.001 0.000 0.304 301 F C 1.893 177.552 175.800 -0.234 0.000 1.094 301 F CA -0.031 57.807 58.000 -0.271 0.000 1.275 301 F CB -0.067 38.741 39.000 -0.319 0.000 1.073 301 F HN 0.110 nan 8.300 nan 0.000 0.586 302 G N 0.058 108.831 108.800 -0.044 0.000 2.626 302 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.224 302 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.224 302 G C 1.629 176.503 174.900 -0.042 0.000 1.095 302 G CA 1.533 46.594 45.100 -0.065 0.000 0.738 302 G HN 0.361 nan 8.290 nan 0.000 0.600 303 S N -0.321 115.357 115.700 -0.036 0.000 2.593 303 S HA 0.484 4.954 4.470 -0.001 0.000 0.217 303 S C 1.749 176.441 174.600 0.153 0.000 0.966 303 S CA 0.616 58.852 58.200 0.061 0.000 0.914 303 S CB 0.306 63.561 63.200 0.091 0.000 0.776 303 S HN 0.701 nan 8.310 nan 0.000 0.523 304 A N 0.251 123.096 122.820 0.042 0.000 1.999 304 A HA 0.492 4.811 4.320 -0.001 0.000 0.190 304 A C 0.221 177.869 177.584 0.106 0.000 1.737 304 A CA -0.112 52.010 52.037 0.142 0.000 1.257 304 A CB 0.580 19.538 19.000 -0.070 0.000 1.401 304 A HN 0.350 nan 8.150 nan 0.000 0.430 305 I N 1.624 122.185 120.570 -0.016 0.000 2.436 305 I HA 0.371 4.540 4.170 -0.001 0.000 0.289 305 I C -2.830 173.202 176.117 -0.142 0.000 1.010 305 I CA -2.372 58.873 61.300 -0.093 0.000 1.098 305 I CB 2.286 40.082 38.000 -0.341 0.000 1.266 305 I HN -0.040 nan 8.210 nan 0.000 0.434 306 P HA 0.151 nan 4.420 nan 0.000 0.268 306 P C -0.906 176.317 177.300 -0.127 0.000 1.205 306 P CA 0.021 63.021 63.100 -0.166 0.000 0.771 306 P CB 0.473 32.053 31.700 -0.200 0.000 0.858 307 I N 4.709 125.276 120.570 -0.006 0.000 2.355 307 I HA 0.249 4.419 4.170 -0.001 0.000 0.288 307 I C -2.069 174.215 176.117 0.278 0.000 0.999 307 I CA -2.922 58.425 61.300 0.077 0.000 1.163 307 I CB 1.091 39.184 38.000 0.156 0.000 1.316 307 I HN 0.142 nan 8.210 nan 0.000 0.454 308 P HA -0.008 nan 4.420 nan 0.000 0.263 308 P C -0.068 177.533 177.300 0.502 0.000 1.175 308 P CA 0.313 63.669 63.100 0.425 0.000 0.761 308 P CB 0.399 32.206 31.700 0.178 0.000 0.794 309 S N 2.079 117.931 115.700 0.253 0.000 2.565 309 S HA 0.224 4.694 4.470 -0.001 0.000 0.276 309 S C 0.294 174.804 174.600 -0.151 0.000 1.326 309 S CA -0.380 57.815 58.200 -0.008 0.000 1.045 309 S CB 0.205 63.393 63.200 -0.020 0.000 0.918 309 S HN 0.292 nan 8.310 nan 0.000 0.505 310 L N 4.904 125.799 121.223 -0.546 0.000 2.334 310 L HA 0.477 4.817 4.340 -0.001 0.000 0.277 310 L C -1.842 174.854 176.870 -0.290 0.000 1.075 310 L CA -1.900 52.570 54.840 -0.617 0.000 0.804 310 L CB 0.161 41.715 42.059 -0.841 0.000 1.174 310 L HN 0.424 nan 8.230 nan 0.000 0.438 311 P HA 0.022 nan 4.420 nan 0.000 0.268 311 P C -0.629 176.600 177.300 -0.119 0.000 1.208 311 P CA -0.306 62.709 63.100 -0.142 0.000 0.777 311 P CB 0.479 32.089 31.700 -0.150 0.000 0.875 312 D N 0.699 121.032 120.400 -0.113 0.000 2.319 312 D HA -0.012 4.627 4.640 -0.001 0.000 0.235 312 D C 0.383 176.617 176.300 -0.110 0.000 1.304 312 D CA 0.645 54.592 54.000 -0.089 0.000 0.894 312 D CB 0.256 41.010 40.800 -0.077 0.000 1.183 312 D HN 0.247 nan 8.370 nan 0.000 0.472 313 K N 1.724 122.075 120.400 -0.082 0.000 2.432 313 K HA 0.171 4.490 4.320 -0.001 0.000 0.226 313 K C 0.058 176.621 176.600 -0.062 0.000 1.057 313 K CA -0.332 55.898 56.287 -0.095 0.000 1.034 313 K CB 0.908 33.370 32.500 -0.063 0.000 1.561 313 K HN 0.365 nan 8.250 nan 0.000 0.492 314 Q N 0.184 119.963 119.800 -0.035 0.000 3.138 314 Q HA -0.064 4.275 4.340 -0.001 0.000 0.212 314 Q C 0.964 176.922 176.000 -0.070 0.000 1.175 314 Q CA 0.130 55.920 55.803 -0.022 0.000 1.180 314 Q CB 0.353 29.132 28.738 0.068 0.000 1.378 314 Q HN 0.285 nan 8.270 nan 0.000 0.667 315 V N 1.001 120.877 119.914 -0.065 0.000 3.253 315 V HA -0.154 3.965 4.120 -0.001 0.000 0.273 315 V C 0.474 176.490 176.094 -0.129 0.000 1.221 315 V CA 1.425 63.676 62.300 -0.083 0.000 1.249 315 V CB -2.412 29.376 31.823 -0.058 0.000 1.011 315 V HN 0.912 nan 8.190 nan 0.000 0.486 316 T N 0.532 114.983 114.554 -0.172 0.000 3.946 316 T HA -0.193 4.156 4.350 -0.001 0.000 0.356 316 T C 0.955 175.494 174.700 -0.268 0.000 0.758 316 T CA 0.895 62.873 62.100 -0.204 0.000 1.911 316 T CB -1.114 67.681 68.868 -0.121 0.000 1.835 316 T HN 0.917 nan 8.240 nan 0.000 0.807 317 G N 0.311 108.854 108.800 -0.427 0.000 4.637 317 G HA2 0.304 4.264 3.960 -0.001 0.000 0.308 317 G HA3 0.304 4.264 3.960 -0.001 0.000 0.308 317 G C 0.812 175.185 174.900 -0.879 0.000 1.377 317 G CA -0.466 44.359 45.100 -0.459 0.000 1.176 317 G HN 0.455 nan 8.290 nan 0.000 0.601 318 R N -0.028 119.978 120.500 -0.823 0.000 2.316 318 R HA -0.040 4.299 4.340 -0.001 0.000 0.232 318 R C 0.116 175.900 176.300 -0.861 0.000 1.137 318 R CA 0.945 56.445 56.100 -1.001 0.000 1.012 318 R CB -0.077 29.717 30.300 -0.843 0.000 0.859 318 R HN 0.505 nan 8.270 nan 0.000 0.474 319 F N -0.703 119.140 119.950 -0.177 0.000 2.815 319 F HA 0.333 4.859 4.527 -0.001 0.000 0.335 319 F C 0.210 176.036 175.800 0.043 0.000 1.179 319 F CA -0.598 57.393 58.000 -0.014 0.000 1.204 319 F CB 0.890 39.877 39.000 -0.021 0.000 1.050 319 F HN -0.072 nan 8.300 nan 0.000 0.510 320 E N 0.021 120.371 120.200 0.251 0.000 2.404 320 E HA 0.222 4.572 4.350 -0.001 0.000 0.264 320 E C 0.578 177.298 176.600 0.201 0.000 0.946 320 E CA -0.531 55.989 56.400 0.199 0.000 0.806 320 E CB 1.583 31.359 29.700 0.128 0.000 1.334 320 E HN 0.142 nan 8.360 nan 0.000 0.429 321 E N 0.711 120.991 120.200 0.135 0.000 2.063 321 E HA -0.373 3.976 4.350 -0.001 0.000 0.221 321 E C 1.625 178.295 176.600 0.116 0.000 1.052 321 E CA 2.507 58.972 56.400 0.108 0.000 0.891 321 E CB -0.201 29.544 29.700 0.075 0.000 0.792 321 E HN 0.544 nan 8.360 nan 0.000 0.482 322 E N 0.624 120.889 120.200 0.108 0.000 2.055 322 E HA -0.292 4.057 4.350 -0.001 0.000 0.209 322 E C 2.029 178.700 176.600 0.118 0.000 1.036 322 E CA 1.913 58.372 56.400 0.098 0.000 0.849 322 E CB -0.875 28.883 29.700 0.095 0.000 0.767 322 E HN 0.324 nan 8.360 nan 0.000 0.461 323 F N 1.674 121.637 119.950 0.022 0.000 2.027 323 F HA -0.211 4.316 4.527 -0.001 0.000 0.297 323 F C 2.231 178.052 175.800 0.035 0.000 1.129 323 F CA 1.978 59.984 58.000 0.009 0.000 1.195 323 F CB -0.354 38.642 39.000 -0.007 0.000 0.960 323 F HN -0.021 nan 8.300 nan 0.000 0.485 324 I N -0.027 120.546 120.570 0.005 0.000 2.361 324 I HA -0.308 3.862 4.170 -0.001 0.000 0.251 324 I C 2.495 178.596 176.117 -0.026 0.000 1.133 324 I CA 1.502 62.780 61.300 -0.036 0.000 1.413 324 I CB -0.623 37.479 38.000 0.169 0.000 1.073 324 I HN 0.222 nan 8.210 nan 0.000 0.424 325 K N 0.842 121.243 120.400 0.002 0.000 1.973 325 K HA -0.237 4.082 4.320 -0.001 0.000 0.212 325 K C 2.228 178.808 176.600 -0.034 0.000 1.047 325 K CA 1.811 58.105 56.287 0.011 0.000 0.937 325 K CB -0.141 32.376 32.500 0.027 0.000 0.721 325 K HN -0.008 nan 8.250 nan 0.000 0.440 326 M N 1.214 120.774 119.600 -0.065 0.000 2.149 326 M HA -0.155 4.325 4.480 -0.001 0.000 0.261 326 M C 2.057 178.273 176.300 -0.140 0.000 1.064 326 M CA 1.565 56.824 55.300 -0.069 0.000 1.102 326 M CB -0.254 32.312 32.600 -0.056 0.000 1.369 326 M HN 0.133 nan 8.290 nan 0.000 0.408 327 R N -0.522 119.811 120.500 -0.279 0.000 2.073 327 R HA -0.169 4.171 4.340 -0.001 0.000 0.234 327 R C 2.295 178.434 176.300 -0.269 0.000 1.134 327 R CA 2.064 57.951 56.100 -0.356 0.000 0.952 327 R CB -0.526 29.399 30.300 -0.624 0.000 0.850 327 R HN 0.502 nan 8.270 nan 0.000 0.433 328 M N 0.628 120.122 119.600 -0.177 0.000 2.279 328 M HA -0.156 4.323 4.480 -0.001 0.000 0.264 328 M C 2.014 178.270 176.300 -0.073 0.000 1.062 328 M CA 1.728 56.948 55.300 -0.133 0.000 1.099 328 M CB -0.049 32.600 32.600 0.082 0.000 1.394 328 M HN 0.321 nan 8.290 nan 0.000 0.426 329 E N 0.206 120.386 120.200 -0.033 0.000 2.047 329 E HA -0.209 4.140 4.350 -0.001 0.000 0.191 329 E C 1.949 178.562 176.600 0.022 0.000 0.987 329 E CA 1.168 57.586 56.400 0.029 0.000 0.799 329 E CB 0.058 29.795 29.700 0.061 0.000 0.752 329 E HN 0.540 nan 8.360 nan 0.000 0.449 330 R N 0.032 120.514 120.500 -0.029 0.000 2.115 330 R HA -0.038 4.301 4.340 -0.001 0.000 0.230 330 R C 2.497 178.783 176.300 -0.023 0.000 1.111 330 R CA 0.734 56.821 56.100 -0.023 0.000 0.976 330 R CB -0.070 30.184 30.300 -0.076 0.000 0.870 330 R HN 0.246 nan 8.270 nan 0.000 0.445 331 L N 0.071 121.213 121.223 -0.135 0.000 2.109 331 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 331 L C 2.593 179.469 176.870 0.010 0.000 1.086 331 L CA 0.964 55.685 54.840 -0.199 0.000 0.760 331 L CB -0.345 41.376 42.059 -0.564 0.000 0.910 331 L HN 0.153 nan 8.230 nan 0.000 0.437 332 Q N 0.802 120.610 119.800 0.015 0.000 2.030 332 Q HA -0.211 4.129 4.340 -0.001 0.000 0.204 332 Q C 2.185 178.259 176.000 0.122 0.000 0.986 332 Q CA 2.469 58.325 55.803 0.089 0.000 0.843 332 Q CB -0.365 28.422 28.738 0.081 0.000 0.904 332 Q HN 0.393 nan 8.270 nan 0.000 0.420 333 A N -0.756 122.134 122.820 0.116 0.000 1.978 333 A HA -0.175 4.144 4.320 -0.001 0.000 0.220 333 A C 1.938 179.601 177.584 0.132 0.000 1.170 333 A CA 1.436 53.542 52.037 0.116 0.000 0.636 333 A CB -1.294 17.775 19.000 0.115 0.000 0.810 333 A HN 0.734 nan 8.150 nan 0.000 0.448 334 W N -0.205 121.090 121.300 -0.008 0.000 2.379 334 W HA -0.155 4.504 4.660 -0.001 0.000 0.307 334 W C 2.171 178.711 176.519 0.035 0.000 1.200 334 W CA 1.997 59.339 57.345 -0.005 0.000 1.297 334 W CB -0.157 29.266 29.460 -0.061 0.000 1.140 334 W HN 0.198 nan 8.180 nan 0.000 0.507 335 M N -0.098 119.663 119.600 0.268 0.000 2.117 335 M HA -0.172 4.308 4.480 -0.001 0.000 0.262 335 M C 1.861 178.188 176.300 0.044 0.000 1.065 335 M CA 2.045 57.481 55.300 0.226 0.000 1.114 335 M CB -1.711 31.113 32.600 0.374 0.000 1.361 335 M HN -0.070 nan 8.290 nan 0.000 0.408 336 T N -0.120 114.455 114.554 0.034 0.000 2.833 336 T HA -0.099 4.250 4.350 -0.001 0.000 0.269 336 T C 1.973 176.607 174.700 -0.110 0.000 1.054 336 T CA 0.800 62.887 62.100 -0.023 0.000 1.135 336 T CB -0.071 68.804 68.868 0.012 0.000 0.869 336 T HN 0.219 nan 8.240 nan 0.000 0.466 337 R N 0.940 121.353 120.500 -0.145 0.000 2.073 337 R HA 0.052 4.392 4.340 -0.001 0.000 0.234 337 R C 2.463 178.587 176.300 -0.292 0.000 1.134 337 R CA 1.177 57.168 56.100 -0.181 0.000 0.952 337 R CB -0.595 29.587 30.300 -0.196 0.000 0.850 337 R HN 0.423 nan 8.270 nan 0.000 0.433 338 M N -0.421 118.885 119.600 -0.491 0.000 2.099 338 M HA -0.148 4.332 4.480 -0.001 0.000 0.262 338 M C 2.641 178.579 176.300 -0.605 0.000 1.067 338 M CA 1.177 56.052 55.300 -0.708 0.000 1.124 338 M CB -1.244 30.722 32.600 -1.057 0.000 1.353 338 M HN 0.114 nan 8.290 nan 0.000 0.410 339 C N 0.477 119.548 119.300 -0.382 0.000 2.413 339 C HA -0.102 4.357 4.460 -0.001 0.000 0.277 339 C C 2.762 177.502 174.990 -0.418 0.000 1.265 339 C CA 0.673 59.453 59.018 -0.396 0.000 1.752 339 C CB -0.942 26.595 27.740 -0.339 0.000 1.998 339 C HN 0.468 nan 8.230 nan 0.000 0.489 340 R N 0.136 120.476 120.500 -0.267 0.000 2.280 340 R HA 0.043 4.383 4.340 -0.001 0.000 0.207 340 R C 0.724 176.972 176.300 -0.088 0.000 1.043 340 R CA 0.394 56.395 56.100 -0.164 0.000 1.006 340 R CB -0.901 29.329 30.300 -0.117 0.000 0.885 340 R HN 0.645 nan 8.270 nan 0.000 0.467 341 H N 2.672 121.577 119.070 -0.274 0.000 2.723 341 H HA 0.091 4.647 4.556 -0.001 0.000 0.294 341 H C -1.459 173.565 175.328 -0.507 0.000 1.079 341 H CA -2.034 53.768 56.048 -0.409 0.000 1.411 341 H CB 1.653 31.070 29.762 -0.577 0.000 1.439 341 H HN -0.107 nan 8.280 nan 0.000 0.474 342 P HA -0.183 nan 4.420 nan 0.000 0.217 342 P C 1.272 178.306 177.300 -0.444 0.000 1.148 342 P CA 0.895 63.668 63.100 -0.546 0.000 0.828 342 P CB 0.665 31.806 31.700 -0.931 0.000 0.783 343 V N -0.475 119.154 119.914 -0.475 0.000 2.575 343 V HA -0.055 4.064 4.120 -0.001 0.000 0.242 343 V C 2.725 178.450 176.094 -0.615 0.000 1.045 343 V CA 0.812 62.743 62.300 -0.615 0.000 1.065 343 V CB -0.575 30.631 31.823 -1.029 0.000 0.717 343 V HN -0.052 nan 8.190 nan 0.000 0.467 344 I N 1.188 121.315 120.570 -0.739 0.000 2.193 344 I HA -0.194 3.975 4.170 -0.001 0.000 0.240 344 I C 2.774 178.632 176.117 -0.432 0.000 1.084 344 I CA 1.731 62.542 61.300 -0.815 0.000 1.365 344 I CB -0.634 36.777 38.000 -0.981 0.000 1.064 344 I HN 0.470 nan 8.210 nan 0.000 0.410 345 S N 1.492 116.977 115.700 -0.359 0.000 2.407 345 S HA -0.260 4.210 4.470 -0.001 0.000 0.235 345 S C 1.350 176.171 174.600 0.368 0.000 1.036 345 S CA 1.666 59.878 58.200 0.020 0.000 1.013 345 S CB -0.804 62.365 63.200 -0.051 0.000 0.820 345 S HN 0.742 nan 8.310 nan 0.000 0.476 346 E N 1.720 122.004 120.200 0.140 0.000 2.511 346 E HA 0.344 4.694 4.350 -0.001 0.000 0.214 346 E C 0.091 176.761 176.600 0.116 0.000 1.062 346 E CA -0.308 56.187 56.400 0.157 0.000 1.213 346 E CB 0.216 29.969 29.700 0.089 0.000 1.214 346 E HN 0.532 nan 8.360 nan 0.000 0.441 347 S N -0.655 115.149 115.700 0.173 0.000 2.690 347 S HA 0.243 4.712 4.470 -0.001 0.000 0.291 347 S C 0.831 175.562 174.600 0.218 0.000 1.138 347 S CA -0.790 57.529 58.200 0.198 0.000 1.013 347 S CB 1.985 65.370 63.200 0.308 0.000 1.053 347 S HN 0.246 nan 8.310 nan 0.000 0.539 348 E N -0.102 120.201 120.200 0.173 0.000 2.028 348 E HA -0.113 4.236 4.350 -0.001 0.000 0.191 348 E C 2.048 178.764 176.600 0.193 0.000 0.988 348 E CA 1.211 57.699 56.400 0.147 0.000 0.799 348 E CB -0.244 29.513 29.700 0.094 0.000 0.755 348 E HN 0.543 nan 8.360 nan 0.000 0.447 349 V N 0.871 120.910 119.914 0.208 0.000 2.255 349 V HA -0.270 3.850 4.120 -0.001 0.000 0.247 349 V C 2.049 178.368 176.094 0.375 0.000 1.051 349 V CA 2.154 64.611 62.300 0.262 0.000 1.018 349 V CB -0.505 31.422 31.823 0.174 0.000 0.641 349 V HN 0.323 nan 8.190 nan 0.000 0.445 350 F N 0.857 120.941 119.950 0.223 0.000 2.102 350 F HA -0.137 4.389 4.527 -0.001 0.000 0.298 350 F C 2.431 178.433 175.800 0.337 0.000 1.105 350 F CA 2.492 60.640 58.000 0.247 0.000 1.239 350 F CB -0.706 38.376 39.000 0.137 0.000 0.991 350 F HN 0.295 nan 8.300 nan 0.000 0.474 351 Q N 0.160 120.056 119.800 0.160 0.000 2.002 351 Q HA -0.269 4.070 4.340 -0.001 0.000 0.204 351 Q C 2.302 178.350 176.000 0.079 0.000 0.988 351 Q CA 2.491 58.321 55.803 0.045 0.000 0.843 351 Q CB -0.330 28.479 28.738 0.118 0.000 0.908 351 Q HN 0.557 nan 8.270 nan 0.000 0.420 352 Q N -0.830 119.071 119.800 0.169 0.000 2.234 352 Q HA -0.187 4.153 4.340 -0.001 0.000 0.206 352 Q C 1.804 177.989 176.000 0.310 0.000 0.980 352 Q CA 1.121 57.051 55.803 0.211 0.000 0.869 352 Q CB -0.218 28.638 28.738 0.197 0.000 0.912 352 Q HN 0.397 nan 8.270 nan 0.000 0.436 353 F N 0.912 120.984 119.950 0.203 0.000 2.161 353 F HA -0.203 4.323 4.527 -0.001 0.000 0.300 353 F C 1.456 177.427 175.800 0.286 0.000 1.089 353 F CA 1.213 59.373 58.000 0.266 0.000 1.282 353 F CB 0.051 39.150 39.000 0.165 0.000 1.010 353 F HN -0.044 nan 8.300 nan 0.000 0.485 354 L N -0.108 121.180 121.223 0.108 0.000 2.046 354 L HA -0.074 4.266 4.340 -0.001 0.000 0.203 354 L C 0.425 177.318 176.870 0.038 0.000 1.111 354 L CA 0.746 55.602 54.840 0.026 0.000 0.769 354 L CB -1.017 41.022 42.059 -0.032 0.000 0.914 354 L HN 0.095 nan 8.230 nan 0.000 0.448 355 N N 1.316 120.031 118.700 0.025 0.000 2.406 355 N HA 0.213 4.953 4.740 -0.001 0.000 0.269 355 N C -0.907 174.665 175.510 0.104 0.000 1.210 355 N CA -0.057 52.987 53.050 -0.009 0.000 0.966 355 N CB -0.270 38.200 38.487 -0.029 0.000 1.293 355 N HN 0.237 nan 8.380 nan 0.000 0.491 356 F N -0.469 119.435 119.950 -0.077 0.000 2.596 356 F HA 0.612 5.138 4.527 -0.001 0.000 0.311 356 F C 0.328 176.079 175.800 -0.081 0.000 1.116 356 F CA -1.408 56.563 58.000 -0.050 0.000 0.957 356 F CB 1.582 40.576 39.000 -0.009 0.000 1.250 356 F HN 0.142 nan 8.300 nan 0.000 0.444 357 R N 1.094 121.602 120.500 0.013 0.000 2.084 357 R HA 0.259 4.598 4.340 -0.001 0.000 0.209 357 R C -0.372 175.952 176.300 0.040 0.000 1.173 357 R CA 0.927 56.972 56.100 -0.092 0.000 1.053 357 R CB -0.238 30.033 30.300 -0.047 0.000 0.948 357 R HN 0.746 nan 8.270 nan 0.000 0.460 358 D N 1.115 121.601 120.400 0.143 0.000 2.399 358 D HA -0.040 4.599 4.640 -0.001 0.000 0.241 358 D C 0.226 176.673 176.300 0.245 0.000 1.133 358 D CA 0.197 54.283 54.000 0.144 0.000 0.890 358 D CB 0.940 41.801 40.800 0.103 0.000 1.201 358 D HN 0.322 nan 8.370 nan 0.000 0.432 359 E N 0.327 120.627 120.200 0.167 0.000 2.478 359 E HA -0.122 4.227 4.350 -0.001 0.000 0.198 359 E C 1.239 177.937 176.600 0.163 0.000 1.046 359 E CA 0.645 57.153 56.400 0.179 0.000 0.870 359 E CB 0.227 29.994 29.700 0.112 0.000 0.818 359 E HN 0.431 nan 8.360 nan 0.000 0.527 360 K N -0.687 119.785 120.400 0.120 0.000 2.399 360 K HA 0.062 4.381 4.320 -0.001 0.000 0.196 360 K C 1.779 178.403 176.600 0.041 0.000 1.103 360 K CA 0.162 56.482 56.287 0.056 0.000 0.986 360 K CB 0.051 32.569 32.500 0.030 0.000 0.952 360 K HN -0.053 nan 8.250 nan 0.000 0.541 361 E N 1.160 121.421 120.200 0.101 0.000 2.333 361 E HA -0.166 4.184 4.350 -0.001 0.000 0.198 361 E C 1.324 177.963 176.600 0.066 0.000 1.007 361 E CA 0.792 57.249 56.400 0.095 0.000 0.845 361 E CB -0.056 29.741 29.700 0.162 0.000 0.766 361 E HN 0.613 nan 8.360 nan 0.000 0.507 362 W N 1.246 122.404 121.300 -0.236 0.000 2.488 362 W HA -0.103 4.557 4.660 -0.001 0.000 0.304 362 W C 1.415 177.691 176.519 -0.405 0.000 1.175 362 W CA 0.467 57.483 57.345 -0.549 0.000 1.365 362 W CB -0.081 28.808 29.460 -0.951 0.000 1.131 362 W HN -0.117 nan 8.180 nan 0.000 0.520 363 K N 0.679 120.782 120.400 -0.494 0.000 2.113 363 K HA -0.161 4.158 4.320 -0.001 0.000 0.208 363 K C 1.851 178.193 176.600 -0.430 0.000 1.047 363 K CA 2.173 58.114 56.287 -0.575 0.000 0.928 363 K CB -1.211 31.125 32.500 -0.273 0.000 0.716 363 K HN 0.195 nan 8.250 nan 0.000 0.446 364 T N 0.349 114.745 114.554 -0.262 0.000 2.708 364 T HA -0.116 4.233 4.350 -0.001 0.000 0.266 364 T C 1.945 176.530 174.700 -0.193 0.000 1.037 364 T CA 1.733 63.730 62.100 -0.172 0.000 1.146 364 T CB -0.526 68.290 68.868 -0.088 0.000 0.865 364 T HN 0.483 nan 8.240 nan 0.000 0.435 365 G N 1.499 110.162 108.800 -0.228 0.000 2.433 365 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.216 365 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.216 365 G C 1.454 176.206 174.900 -0.246 0.000 1.186 365 G CA 1.185 46.181 45.100 -0.174 0.000 0.779 365 G HN 0.534 nan 8.290 nan 0.000 0.543 366 K N 0.348 120.359 120.400 -0.648 0.000 2.160 366 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 366 K C 2.431 178.909 176.600 -0.203 0.000 1.047 366 K CA 1.353 57.214 56.287 -0.709 0.000 0.930 366 K CB -0.187 31.399 32.500 -1.523 0.000 0.720 366 K HN 0.290 nan 8.250 nan 0.000 0.450 367 R N 0.828 121.186 120.500 -0.237 0.000 2.062 367 R HA -0.084 4.255 4.340 -0.001 0.000 0.226 367 R C 2.350 178.616 176.300 -0.057 0.000 1.125 367 R CA 1.548 57.576 56.100 -0.121 0.000 0.966 367 R CB -0.123 30.096 30.300 -0.135 0.000 0.861 367 R HN 0.133 nan 8.270 nan 0.000 0.433 368 K N 0.122 120.486 120.400 -0.060 0.000 2.063 368 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 368 K C 1.895 178.491 176.600 -0.008 0.000 1.048 368 K CA 1.492 57.761 56.287 -0.030 0.000 0.928 368 K CB -0.148 32.338 32.500 -0.024 0.000 0.713 368 K HN 0.222 nan 8.250 nan 0.000 0.442 369 A N 1.612 124.454 122.820 0.036 0.000 1.865 369 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 369 A C 1.744 179.322 177.584 -0.009 0.000 1.191 369 A CA 1.887 53.956 52.037 0.054 0.000 0.623 369 A CB -0.567 18.573 19.000 0.233 0.000 0.826 369 A HN 0.513 nan 8.150 nan 0.000 0.444 370 E N -1.048 119.172 120.200 0.034 0.000 2.409 370 E HA -0.134 4.215 4.350 -0.001 0.000 0.198 370 E C 1.481 178.056 176.600 -0.042 0.000 1.024 370 E CA 0.733 57.127 56.400 -0.010 0.000 0.861 370 E CB -0.032 29.693 29.700 0.041 0.000 0.788 370 E HN 0.407 nan 8.360 nan 0.000 0.521 371 R N 0.488 120.963 120.500 -0.041 0.000 2.397 371 R HA 0.067 4.406 4.340 -0.001 0.000 0.241 371 R C -0.151 176.114 176.300 -0.059 0.000 0.914 371 R CA -0.049 56.023 56.100 -0.047 0.000 1.071 371 R CB 0.316 30.593 30.300 -0.038 0.000 1.116 371 R HN -0.057 nan 8.270 nan 0.000 0.524 372 D N 1.436 121.791 120.400 -0.074 0.000 2.349 372 D HA -0.031 4.609 4.640 -0.001 0.000 0.266 372 D C 0.176 176.412 176.300 -0.107 0.000 1.293 372 D CA 0.404 54.349 54.000 -0.091 0.000 0.926 372 D CB 0.686 41.417 40.800 -0.115 0.000 1.090 372 D HN 0.208 nan 8.370 nan 0.000 0.502 373 E N 2.579 122.727 120.200 -0.087 0.000 2.489 373 E HA 0.036 4.385 4.350 -0.001 0.000 0.193 373 E C 0.584 177.126 176.600 -0.097 0.000 1.057 373 E CA -0.012 56.337 56.400 -0.085 0.000 0.866 373 E CB 0.363 30.027 29.700 -0.060 0.000 0.916 373 E HN 0.491 nan 8.360 nan 0.000 0.500 374 L N 1.902 123.057 121.223 -0.113 0.000 2.533 374 L HA 0.201 4.540 4.340 -0.001 0.000 0.239 374 L C 0.205 176.956 176.870 -0.199 0.000 1.376 374 L CA -0.497 54.268 54.840 -0.125 0.000 1.240 374 L CB -0.263 41.729 42.059 -0.111 0.000 1.487 374 L HN 0.055 nan 8.230 nan 0.000 0.419 375 A N -0.168 122.540 122.820 -0.186 0.000 2.539 375 A HA 0.914 5.233 4.320 -0.001 0.000 0.272 375 A C 0.658 178.140 177.584 -0.170 0.000 1.286 375 A CA 0.076 51.968 52.037 -0.242 0.000 0.792 375 A CB 0.318 19.171 19.000 -0.245 0.000 1.355 375 A HN 0.513 nan 8.150 nan 0.000 0.472 376 G N -1.297 107.403 108.800 -0.166 0.000 2.614 376 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.303 376 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.303 376 G C 1.057 175.925 174.900 -0.053 0.000 1.270 376 G CA 1.400 46.445 45.100 -0.092 0.000 0.988 376 G HN 1.558 nan 8.290 nan 0.000 0.551 377 V N 1.016 120.955 119.914 0.042 0.000 2.490 377 V HA -0.181 3.938 4.120 -0.001 0.000 0.250 377 V C 3.058 179.260 176.094 0.180 0.000 1.061 377 V CA 2.656 65.070 62.300 0.189 0.000 1.064 377 V CB -0.515 31.409 31.823 0.167 0.000 0.670 377 V HN 0.577 nan 8.190 nan 0.000 0.461 378 M N -0.682 118.948 119.600 0.050 0.000 2.337 378 M HA -0.153 4.327 4.480 -0.001 0.000 0.261 378 M C 2.151 178.441 176.300 -0.016 0.000 1.067 378 M CA 1.432 56.748 55.300 0.026 0.000 1.074 378 M CB -1.346 31.241 32.600 -0.022 0.000 1.395 378 M HN 0.409 nan 8.290 nan 0.000 0.431 379 I N 0.239 120.732 120.570 -0.130 0.000 2.335 379 I HA -0.256 3.913 4.170 -0.001 0.000 0.251 379 I C 1.824 177.856 176.117 -0.141 0.000 1.129 379 I CA 1.496 62.670 61.300 -0.210 0.000 1.402 379 I CB -0.496 37.297 38.000 -0.345 0.000 1.069 379 I HN 0.105 nan 8.210 nan 0.000 0.424 380 F N 0.474 120.449 119.950 0.041 0.000 2.333 380 F HA -0.202 4.324 4.527 -0.001 0.000 0.300 380 F C 2.755 178.583 175.800 0.048 0.000 1.083 380 F CA 1.196 59.235 58.000 0.065 0.000 1.395 380 F CB -0.915 38.114 39.000 0.049 0.000 1.056 380 F HN 0.230 nan 8.300 nan 0.000 0.529 381 S N -0.883 114.926 115.700 0.181 0.000 2.469 381 S HA -0.186 4.284 4.470 -0.001 0.000 0.238 381 S C 1.808 176.454 174.600 0.077 0.000 0.998 381 S CA 1.361 59.625 58.200 0.107 0.000 0.957 381 S CB -1.149 62.089 63.200 0.062 0.000 0.764 381 S HN 0.470 nan 8.310 nan 0.000 0.514 382 T N -1.010 113.583 114.554 0.066 0.000 3.122 382 T HA 0.417 4.766 4.350 -0.001 0.000 0.250 382 T C 0.344 175.090 174.700 0.078 0.000 1.067 382 T CA -0.494 61.636 62.100 0.050 0.000 0.966 382 T CB -0.463 68.418 68.868 0.020 0.000 1.002 382 T HN 0.343 nan 8.240 nan 0.000 0.542 383 M N 1.885 121.560 119.600 0.125 0.000 2.264 383 M HA 0.452 4.932 4.480 -0.001 0.000 0.352 383 M C -0.196 176.176 176.300 0.120 0.000 1.173 383 M CA -0.428 54.969 55.300 0.163 0.000 1.075 383 M CB 1.645 34.410 32.600 0.275 0.000 1.621 383 M HN 0.038 nan 8.290 nan 0.000 0.457 384 E N 4.339 124.596 120.200 0.096 0.000 2.267 384 E HA 0.382 4.732 4.350 -0.001 0.000 0.248 384 E C -2.575 174.017 176.600 -0.013 0.000 0.899 384 E CA -1.752 54.670 56.400 0.037 0.000 0.764 384 E CB 1.849 31.567 29.700 0.030 0.000 1.227 384 E HN 0.260 nan 8.360 nan 0.000 0.421 385 P HA 0.136 nan 4.420 nan 0.000 0.281 385 P C -0.641 176.515 177.300 -0.241 0.000 1.286 385 P CA 0.002 62.923 63.100 -0.299 0.000 0.772 385 P CB 0.402 31.747 31.700 -0.591 0.000 0.862 386 E N 2.621 122.715 120.200 -0.177 0.000 2.261 386 E HA 0.418 4.767 4.350 -0.001 0.000 0.308 386 E C -0.035 176.493 176.600 -0.119 0.000 1.400 386 E CA -0.204 56.134 56.400 -0.104 0.000 1.542 386 E CB -0.092 29.582 29.700 -0.044 0.000 1.369 386 E HN 0.438 nan 8.360 nan 0.000 0.493 387 A N 1.659 124.373 122.820 -0.176 0.000 2.540 387 A HA 0.513 4.832 4.320 -0.001 0.000 0.291 387 A C -2.560 174.975 177.584 -0.082 0.000 1.083 387 A CA -1.191 50.780 52.037 -0.111 0.000 0.650 387 A CB 0.767 19.705 19.000 -0.104 0.000 1.292 387 A HN 0.168 nan 8.150 nan 0.000 0.435 388 P HA 0.419 nan 4.420 nan 0.000 0.302 388 P C -1.074 176.291 177.300 0.109 0.000 1.301 388 P CA 0.025 63.156 63.100 0.051 0.000 0.745 388 P CB 0.224 31.961 31.700 0.061 0.000 1.331 389 D N -0.807 119.650 120.400 0.094 0.000 2.253 389 D HA 0.457 5.096 4.640 -0.001 0.000 0.249 389 D C -0.158 176.207 176.300 0.108 0.000 1.049 389 D CA -0.124 53.944 54.000 0.113 0.000 0.929 389 D CB 0.528 41.365 40.800 0.061 0.000 1.176 389 D HN 0.187 nan 8.370 nan 0.000 0.437 390 L N 1.239 122.519 121.223 0.095 0.000 2.334 390 L HA 0.351 4.691 4.340 -0.001 0.000 0.276 390 L C 0.032 176.905 176.870 0.005 0.000 1.014 390 L CA -1.179 53.676 54.840 0.025 0.000 0.815 390 L CB 1.556 43.585 42.059 -0.050 0.000 1.268 390 L HN 0.373 nan 8.230 nan 0.000 0.428 391 D N 0.943 121.340 120.400 -0.005 0.000 2.357 391 D HA 0.130 4.769 4.640 -0.001 0.000 0.242 391 D C 0.978 177.267 176.300 -0.018 0.000 1.153 391 D CA -0.693 53.302 54.000 -0.008 0.000 0.918 391 D CB 1.215 42.012 40.800 -0.006 0.000 1.181 391 D HN 0.308 nan 8.370 nan 0.000 0.435 392 L N 2.195 123.408 121.223 -0.017 0.000 2.043 392 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 392 L C 1.928 178.787 176.870 -0.019 0.000 1.075 392 L CA 1.537 56.365 54.840 -0.020 0.000 0.752 392 L CB -0.354 41.695 42.059 -0.016 0.000 0.891 392 L HN 0.600 nan 8.230 nan 0.000 0.432 393 V N -0.396 119.508 119.914 -0.015 0.000 2.219 393 V HA -0.341 3.778 4.120 -0.001 0.000 0.248 393 V C 2.661 178.743 176.094 -0.019 0.000 1.053 393 V CA 2.185 64.477 62.300 -0.014 0.000 1.009 393 V CB -0.725 31.091 31.823 -0.011 0.000 0.636 393 V HN 0.529 nan 8.190 nan 0.000 0.445 394 E N -0.236 119.949 120.200 -0.025 0.000 2.171 394 E HA -0.226 4.124 4.350 -0.001 0.000 0.197 394 E C 2.055 178.629 176.600 -0.044 0.000 0.997 394 E CA 1.678 58.057 56.400 -0.035 0.000 0.810 394 E CB -0.202 29.473 29.700 -0.043 0.000 0.738 394 E HN 0.663 nan 8.360 nan 0.000 0.467 395 I N 0.263 120.808 120.570 -0.042 0.000 2.133 395 I HA -0.246 3.923 4.170 -0.001 0.000 0.238 395 I C 2.668 178.775 176.117 -0.017 0.000 1.074 395 I CA 1.354 62.630 61.300 -0.041 0.000 1.342 395 I CB -0.481 37.494 38.000 -0.041 0.000 1.053 395 I HN 0.093 nan 8.210 nan 0.000 0.404 396 E N 1.075 121.269 120.200 -0.011 0.000 2.130 396 E HA -0.344 4.005 4.350 -0.001 0.000 0.196 396 E C 2.191 178.791 176.600 0.001 0.000 0.998 396 E CA 1.747 58.148 56.400 0.001 0.000 0.806 396 E CB -0.085 29.615 29.700 -0.001 0.000 0.738 396 E HN 0.477 nan 8.360 nan 0.000 0.459 397 Q N 0.035 119.830 119.800 -0.008 0.000 2.046 397 Q HA -0.165 4.174 4.340 -0.001 0.000 0.200 397 Q C 1.906 177.900 176.000 -0.010 0.000 0.975 397 Q CA 1.350 57.147 55.803 -0.009 0.000 0.836 397 Q CB 0.112 28.841 28.738 -0.016 0.000 0.896 397 Q HN 0.031 nan 8.270 nan 0.000 0.428 398 K N 0.084 120.473 120.400 -0.018 0.000 2.211 398 K HA -0.106 4.214 4.320 -0.001 0.000 0.203 398 K C 2.153 178.751 176.600 -0.003 0.000 1.050 398 K CA 0.810 57.085 56.287 -0.021 0.000 0.945 398 K CB -0.665 31.809 32.500 -0.043 0.000 0.732 398 K HN 0.343 nan 8.250 nan 0.000 0.451 399 C N 1.346 120.652 119.300 0.011 0.000 2.473 399 C HA -0.102 4.358 4.460 -0.001 0.000 0.279 399 C C 2.582 177.583 174.990 0.018 0.000 1.250 399 C CA 1.060 60.094 59.018 0.026 0.000 1.713 399 C CB -0.469 27.298 27.740 0.045 0.000 2.066 399 C HN 0.473 nan 8.230 nan 0.000 0.474 400 E N 0.728 120.938 120.200 0.016 0.000 2.065 400 E HA -0.160 4.189 4.350 -0.001 0.000 0.201 400 E C 2.216 178.827 176.600 0.018 0.000 1.016 400 E CA 2.054 58.464 56.400 0.016 0.000 0.818 400 E CB -0.562 29.145 29.700 0.012 0.000 0.749 400 E HN 0.664 nan 8.360 nan 0.000 0.453 401 A N -0.044 122.785 122.820 0.015 0.000 1.869 401 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 401 A C 2.533 180.144 177.584 0.046 0.000 1.203 401 A CA 2.355 54.408 52.037 0.027 0.000 0.638 401 A CB -1.107 17.899 19.000 0.010 0.000 0.831 401 A HN 0.185 nan 8.150 nan 0.000 0.450 402 V N -0.029 119.893 119.914 0.014 0.000 2.287 402 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 402 V C 2.817 178.893 176.094 -0.029 0.000 1.053 402 V CA 2.039 64.326 62.300 -0.020 0.000 1.027 402 V CB -1.749 30.028 31.823 -0.077 0.000 0.646 402 V HN 0.646 nan 8.190 nan 0.000 0.447 403 G N -0.516 108.278 108.800 -0.010 0.000 2.450 403 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.220 403 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.220 403 G C 1.658 176.559 174.900 0.003 0.000 1.130 403 G CA 1.141 46.240 45.100 -0.001 0.000 0.760 403 G HN 0.529 nan 8.290 nan 0.000 0.557 404 K N -0.889 119.527 120.400 0.025 0.000 2.186 404 K HA 0.145 4.464 4.320 -0.001 0.000 0.202 404 K C 1.968 178.581 176.600 0.023 0.000 1.052 404 K CA 0.206 56.505 56.287 0.021 0.000 0.965 404 K CB -0.207 32.312 32.500 0.032 0.000 0.746 404 K HN 0.238 nan 8.250 nan 0.000 0.457 405 F N 1.642 121.562 119.950 -0.050 0.000 2.074 405 F HA -0.196 4.330 4.527 -0.001 0.000 0.293 405 F C 2.198 177.965 175.800 -0.055 0.000 1.116 405 F CA 2.252 60.234 58.000 -0.030 0.000 1.212 405 F CB -0.826 38.179 39.000 0.008 0.000 0.998 405 F HN 0.101 nan 8.300 nan 0.000 0.471 406 T N -1.229 113.283 114.554 -0.069 0.000 2.699 406 T HA -0.307 4.043 4.350 -0.001 0.000 0.268 406 T C 2.065 176.665 174.700 -0.166 0.000 1.036 406 T CA 1.832 63.802 62.100 -0.218 0.000 1.147 406 T CB -0.730 67.872 68.868 -0.443 0.000 0.862 406 T HN 0.374 nan 8.240 nan 0.000 0.446 407 K N 1.564 121.899 120.400 -0.109 0.000 2.057 407 K HA 0.045 4.365 4.320 -0.001 0.000 0.207 407 K C 2.660 179.195 176.600 -0.109 0.000 1.049 407 K CA 1.118 57.367 56.287 -0.062 0.000 0.931 407 K CB -0.627 31.854 32.500 -0.031 0.000 0.714 407 K HN 0.400 nan 8.250 nan 0.000 0.440 408 A N 1.518 124.233 122.820 -0.175 0.000 1.851 408 A HA -0.228 4.091 4.320 -0.001 0.000 0.216 408 A C 2.197 179.630 177.584 -0.252 0.000 1.195 408 A CA 1.932 53.847 52.037 -0.204 0.000 0.622 408 A CB -0.674 18.184 19.000 -0.236 0.000 0.831 408 A HN 0.542 nan 8.150 nan 0.000 0.444 409 M N -0.501 118.844 119.600 -0.425 0.000 2.213 409 M HA -0.195 4.285 4.480 -0.001 0.000 0.263 409 M C 1.749 177.979 176.300 -0.116 0.000 1.062 409 M CA 2.501 57.604 55.300 -0.328 0.000 1.105 409 M CB -0.333 32.010 32.600 -0.428 0.000 1.385 409 M HN 0.589 nan 8.290 nan 0.000 0.417 410 D N 0.179 120.537 120.400 -0.071 0.000 2.084 410 D HA -0.227 4.413 4.640 -0.001 0.000 0.194 410 D C 1.440 177.736 176.300 -0.008 0.000 0.990 410 D CA 1.950 55.960 54.000 0.017 0.000 0.826 410 D CB -0.026 40.800 40.800 0.044 0.000 0.971 410 D HN 0.344 nan 8.370 nan 0.000 0.453 411 D N -0.493 119.885 120.400 -0.036 0.000 2.133 411 D HA -0.120 4.519 4.640 -0.001 0.000 0.195 411 D C 2.086 178.360 176.300 -0.043 0.000 0.997 411 D CA 1.453 55.433 54.000 -0.034 0.000 0.840 411 D CB -0.801 39.973 40.800 -0.043 0.000 0.947 411 D HN 0.412 nan 8.370 nan 0.000 0.452 412 G N 0.298 109.056 108.800 -0.070 0.000 2.402 412 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.216 412 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.216 412 G C 1.811 176.672 174.900 -0.066 0.000 1.162 412 G CA 0.609 45.661 45.100 -0.079 0.000 0.777 412 G HN 0.263 nan 8.290 nan 0.000 0.539 413 V N 0.548 120.434 119.914 -0.047 0.000 2.667 413 V HA -0.062 4.057 4.120 -0.001 0.000 0.252 413 V C 2.623 178.706 176.094 -0.018 0.000 1.065 413 V CA 1.591 63.878 62.300 -0.022 0.000 1.083 413 V CB -0.241 31.610 31.823 0.047 0.000 0.692 413 V HN 0.332 nan 8.190 nan 0.000 0.468 414 K N -0.064 120.330 120.400 -0.009 0.000 2.211 414 K HA -0.192 4.128 4.320 -0.001 0.000 0.203 414 K C 2.142 178.731 176.600 -0.017 0.000 1.050 414 K CA 1.355 57.638 56.287 -0.007 0.000 0.945 414 K CB 0.024 32.527 32.500 0.006 0.000 0.732 414 K HN 0.576 nan 8.250 nan 0.000 0.451 415 E N 1.222 121.408 120.200 -0.024 0.000 2.042 415 E HA -0.085 4.264 4.350 -0.001 0.000 0.189 415 E C 2.064 178.647 176.600 -0.028 0.000 0.974 415 E CA 0.236 56.623 56.400 -0.023 0.000 0.806 415 E CB 0.049 29.734 29.700 -0.026 0.000 0.769 415 E HN 0.163 nan 8.360 nan 0.000 0.451 416 L N 1.099 122.297 121.223 -0.042 0.000 2.089 416 L HA -0.250 4.090 4.340 -0.001 0.000 0.213 416 L C 2.413 179.255 176.870 -0.048 0.000 1.079 416 L CA 1.100 55.911 54.840 -0.049 0.000 0.758 416 L CB -0.161 41.862 42.059 -0.060 0.000 0.891 416 L HN 0.331 nan 8.230 nan 0.000 0.433 417 L N -1.407 119.781 121.223 -0.058 0.000 2.072 417 L HA -0.191 4.148 4.340 -0.001 0.000 0.205 417 L C 2.453 179.304 176.870 -0.031 0.000 1.079 417 L CA 1.565 56.354 54.840 -0.085 0.000 0.752 417 L CB -0.669 41.309 42.059 -0.135 0.000 0.906 417 L HN 0.262 nan 8.230 nan 0.000 0.436 418 T N -0.227 114.320 114.554 -0.012 0.000 2.737 418 T HA -0.148 4.201 4.350 -0.001 0.000 0.265 418 T C 1.945 176.666 174.700 0.035 0.000 1.038 418 T CA 1.636 63.743 62.100 0.012 0.000 1.144 418 T CB -0.397 68.477 68.868 0.010 0.000 0.866 418 T HN 0.298 nan 8.240 nan 0.000 0.434 419 V N 0.895 120.827 119.914 0.030 0.000 2.407 419 V HA 0.022 4.141 4.120 -0.001 0.000 0.248 419 V C 2.632 178.786 176.094 0.100 0.000 1.055 419 V CA 1.857 64.189 62.300 0.054 0.000 1.049 419 V CB -1.732 30.105 31.823 0.022 0.000 0.662 419 V HN 0.460 nan 8.190 nan 0.000 0.455 420 G N -0.387 108.457 108.800 0.075 0.000 2.421 420 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.216 420 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.216 420 G C 1.562 176.600 174.900 0.230 0.000 1.171 420 G CA 1.077 46.255 45.100 0.129 0.000 0.775 420 G HN 0.544 nan 8.290 nan 0.000 0.543 421 Q N 0.478 120.370 119.800 0.153 0.000 2.170 421 Q HA -0.064 4.275 4.340 -0.001 0.000 0.203 421 Q C 2.267 178.362 176.000 0.159 0.000 0.976 421 Q CA 1.980 57.865 55.803 0.137 0.000 0.858 421 Q CB -0.360 28.397 28.738 0.032 0.000 0.907 421 Q HN 0.695 nan 8.270 nan 0.000 0.433 422 E N -1.608 118.679 120.200 0.145 0.000 2.107 422 E HA -0.229 4.120 4.350 -0.001 0.000 0.191 422 E C 1.632 178.347 176.600 0.193 0.000 0.982 422 E CA 0.951 57.433 56.400 0.136 0.000 0.809 422 E CB -0.130 29.635 29.700 0.109 0.000 0.756 422 E HN 0.562 nan 8.360 nan 0.000 0.459 423 H N -0.289 118.863 119.070 0.137 0.000 2.363 423 H HA -0.128 4.428 4.556 -0.001 0.000 0.301 423 H C 1.647 177.091 175.328 0.193 0.000 1.074 423 H CA 1.829 57.960 56.048 0.138 0.000 1.354 423 H CB -0.382 29.448 29.762 0.114 0.000 1.397 423 H HN 0.315 nan 8.280 nan 0.000 0.516 424 W N 2.484 123.793 121.300 0.015 0.000 2.311 424 W HA -0.245 4.414 4.660 -0.001 0.000 0.326 424 W C 2.245 178.725 176.519 -0.064 0.000 1.239 424 W CA 2.184 59.505 57.345 -0.040 0.000 1.258 424 W CB -0.857 28.608 29.460 0.008 0.000 1.165 424 W HN 0.290 nan 8.180 nan 0.000 0.466 425 K N 0.478 121.091 120.400 0.356 0.000 2.228 425 K HA -0.264 4.055 4.320 -0.001 0.000 0.205 425 K C 2.374 179.046 176.600 0.121 0.000 1.045 425 K CA 1.933 58.331 56.287 0.186 0.000 0.931 425 K CB -0.383 32.169 32.500 0.086 0.000 0.727 425 K HN 0.117 nan 8.250 nan 0.000 0.458 426 R N -0.527 120.015 120.500 0.071 0.000 2.173 426 R HA 0.017 4.356 4.340 -0.001 0.000 0.208 426 R C 1.671 177.960 176.300 -0.019 0.000 1.035 426 R CA 0.923 57.034 56.100 0.019 0.000 1.004 426 R CB 0.034 30.342 30.300 0.014 0.000 0.917 426 R HN 0.265 nan 8.270 nan 0.000 0.462 427 C N -0.146 119.102 119.300 -0.087 0.000 2.563 427 C HA 0.084 4.544 4.460 -0.001 0.000 0.268 427 C C 2.196 177.184 174.990 -0.003 0.000 1.365 427 C CA 0.841 59.805 59.018 -0.090 0.000 1.754 427 C CB -0.122 27.471 27.740 -0.244 0.000 1.932 427 C HN 0.614 nan 8.230 nan 0.000 0.536 428 T N -2.766 111.825 114.554 0.063 0.000 3.069 428 T HA 0.361 4.711 4.350 -0.001 0.000 0.252 428 T C 1.089 175.844 174.700 0.093 0.000 1.053 428 T CA 0.933 63.094 62.100 0.101 0.000 0.964 428 T CB 0.304 69.301 68.868 0.214 0.000 1.005 428 T HN 0.467 nan 8.240 nan 0.000 0.532 429 G N 2.331 111.178 108.800 0.078 0.000 2.477 429 G HA2 0.361 4.320 3.960 -0.001 0.000 0.197 429 G HA3 0.361 4.320 3.960 -0.001 0.000 0.197 429 G C -1.294 173.639 174.900 0.055 0.000 1.860 429 G CA -0.082 45.056 45.100 0.064 0.000 0.714 429 G HN 0.240 nan 8.290 nan 0.000 0.782 430 P HA -0.034 nan 4.420 nan 0.000 0.218 430 P C 2.043 179.358 177.300 0.026 0.000 1.149 430 P CA 0.723 63.841 63.100 0.029 0.000 0.817 430 P CB 0.167 31.880 31.700 0.021 0.000 0.785 431 L N 0.772 122.021 121.223 0.042 0.000 2.046 431 L HA 0.023 4.362 4.340 -0.001 0.000 0.208 431 L C -0.678 176.268 176.870 0.127 0.000 1.077 431 L CA 2.382 57.253 54.840 0.051 0.000 0.747 431 L CB -2.196 39.926 42.059 0.105 0.000 0.896 431 L HN -0.014 nan 8.230 nan 0.000 0.432 432 P HA -0.144 nan 4.420 nan 0.000 0.216 432 P C 1.372 178.780 177.300 0.180 0.000 1.153 432 P CA 1.523 64.767 63.100 0.240 0.000 0.844 432 P CB -0.013 31.780 31.700 0.156 0.000 0.787 433 K N -0.256 120.204 120.400 0.100 0.000 2.160 433 K HA -0.237 4.082 4.320 -0.001 0.000 0.206 433 K C 2.083 178.711 176.600 0.047 0.000 1.047 433 K CA 1.550 57.877 56.287 0.066 0.000 0.930 433 K CB -0.325 32.198 32.500 0.038 0.000 0.720 433 K HN 0.179 nan 8.250 nan 0.000 0.450 434 E N 0.328 120.529 120.200 0.002 0.000 2.007 434 E HA -0.169 4.180 4.350 -0.001 0.000 0.194 434 E C 1.663 178.245 176.600 -0.030 0.000 0.999 434 E CA 1.418 57.767 56.400 -0.084 0.000 0.811 434 E CB -0.188 29.368 29.700 -0.240 0.000 0.762 434 E HN 0.333 nan 8.360 nan 0.000 0.450 435 Y N 0.378 120.724 120.300 0.077 0.000 2.446 435 Y HA -0.238 4.311 4.550 -0.001 0.000 0.287 435 Y C 2.481 178.450 175.900 0.115 0.000 1.159 435 Y CA 1.228 59.409 58.100 0.135 0.000 1.297 435 Y CB -0.050 38.547 38.460 0.228 0.000 0.974 435 Y HN 0.233 nan 8.280 nan 0.000 0.557 436 Q N 0.330 120.262 119.800 0.220 0.000 2.123 436 Q HA -0.132 4.207 4.340 -0.001 0.000 0.196 436 Q C 1.917 177.966 176.000 0.081 0.000 0.958 436 Q CA 0.946 56.835 55.803 0.143 0.000 0.841 436 Q CB 0.125 28.929 28.738 0.110 0.000 0.915 436 Q HN 0.396 nan 8.270 nan 0.000 0.455 437 K N 0.162 120.589 120.400 0.045 0.000 2.097 437 K HA -0.098 4.221 4.320 -0.001 0.000 0.205 437 K C 1.992 178.584 176.600 -0.014 0.000 1.050 437 K CA 1.125 57.416 56.287 0.007 0.000 0.938 437 K CB -0.008 32.484 32.500 -0.014 0.000 0.718 437 K HN 0.224 nan 8.250 nan 0.000 0.442 438 I N 0.579 121.130 120.570 -0.032 0.000 2.090 438 I HA -0.217 3.953 4.170 -0.001 0.000 0.236 438 I C 2.536 178.611 176.117 -0.069 0.000 1.064 438 I CA 1.584 62.821 61.300 -0.105 0.000 1.324 438 I CB -0.932 36.927 38.000 -0.235 0.000 1.044 438 I HN 0.298 nan 8.210 nan 0.000 0.399 439 G N 1.035 109.846 108.800 0.019 0.000 2.507 439 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.221 439 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.221 439 G C 1.732 176.664 174.900 0.054 0.000 1.119 439 G CA 0.821 45.984 45.100 0.104 0.000 0.751 439 G HN 0.232 nan 8.290 nan 0.000 0.574 440 K N 0.588 121.006 120.400 0.030 0.000 2.098 440 K HA 0.229 4.549 4.320 -0.001 0.000 0.203 440 K C 2.924 179.514 176.600 -0.016 0.000 1.051 440 K CA 0.925 57.219 56.287 0.011 0.000 0.957 440 K CB -0.754 31.754 32.500 0.013 0.000 0.738 440 K HN 0.236 nan 8.250 nan 0.000 0.447 441 A N 2.017 124.820 122.820 -0.028 0.000 1.883 441 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 441 A C 2.358 179.904 177.584 -0.063 0.000 1.186 441 A CA 1.382 53.391 52.037 -0.047 0.000 0.624 441 A CB -0.781 18.187 19.000 -0.054 0.000 0.822 441 A HN 0.160 nan 8.150 nan 0.000 0.444 442 L N -0.965 120.227 121.223 -0.052 0.000 1.994 442 L HA -0.276 4.063 4.340 -0.001 0.000 0.208 442 L C 2.953 179.783 176.870 -0.066 0.000 1.071 442 L CA 1.853 56.663 54.840 -0.050 0.000 0.745 442 L CB -0.724 41.334 42.059 -0.002 0.000 0.892 442 L HN 0.493 nan 8.230 nan 0.000 0.431 443 Q N -0.476 119.304 119.800 -0.034 0.000 2.181 443 Q HA -0.204 4.135 4.340 -0.001 0.000 0.205 443 Q C 2.411 178.370 176.000 -0.068 0.000 0.980 443 Q CA 1.844 57.625 55.803 -0.037 0.000 0.862 443 Q CB -0.180 28.553 28.738 -0.008 0.000 0.905 443 Q HN 0.636 nan 8.270 nan 0.000 0.429 444 S N 0.565 116.219 115.700 -0.076 0.000 2.371 444 S HA -0.136 4.334 4.470 -0.001 0.000 0.224 444 S C 1.925 176.432 174.600 -0.154 0.000 1.029 444 S CA 0.695 58.844 58.200 -0.085 0.000 0.978 444 S CB -0.347 62.814 63.200 -0.065 0.000 0.833 444 S HN 0.294 nan 8.310 nan 0.000 0.466 445 L N 2.320 123.409 121.223 -0.224 0.000 2.012 445 L HA 0.080 4.419 4.340 -0.001 0.000 0.210 445 L C 2.799 179.261 176.870 -0.679 0.000 1.073 445 L CA 1.924 56.496 54.840 -0.447 0.000 0.748 445 L CB -1.281 40.508 42.059 -0.451 0.000 0.891 445 L HN 0.403 nan 8.230 nan 0.000 0.431 446 A N -1.771 120.792 122.820 -0.428 0.000 1.908 446 A HA -0.242 4.078 4.320 -0.001 0.000 0.218 446 A C 2.281 179.784 177.584 -0.135 0.000 1.181 446 A CA 2.391 54.272 52.037 -0.260 0.000 0.627 446 A CB -1.264 17.687 19.000 -0.082 0.000 0.818 446 A HN 0.524 nan 8.150 nan 0.000 0.445 447 T N -0.369 114.115 114.554 -0.117 0.000 2.759 447 T HA -0.123 4.227 4.350 -0.001 0.000 0.269 447 T C 1.846 176.529 174.700 -0.028 0.000 1.042 447 T CA 1.614 63.685 62.100 -0.048 0.000 1.140 447 T CB -0.379 68.463 68.868 -0.044 0.000 0.864 447 T HN 0.190 nan 8.240 nan 0.000 0.455 448 V N 0.655 120.516 119.914 -0.088 0.000 2.358 448 V HA -0.080 4.039 4.120 -0.001 0.000 0.246 448 V C 2.053 178.242 176.094 0.159 0.000 1.047 448 V CA 1.500 63.797 62.300 -0.005 0.000 1.035 448 V CB -0.796 30.996 31.823 -0.051 0.000 0.658 448 V HN 0.546 nan 8.190 nan 0.000 0.452 449 F N 1.324 121.288 119.950 0.023 0.000 2.102 449 F HA -0.230 4.296 4.527 -0.001 0.000 0.298 449 F C 2.837 178.661 175.800 0.039 0.000 1.105 449 F CA 1.207 59.225 58.000 0.029 0.000 1.239 449 F CB -0.541 38.479 39.000 0.034 0.000 0.991 449 F HN 0.346 nan 8.300 nan 0.000 0.474 450 S N -0.180 115.656 115.700 0.227 0.000 2.465 450 S HA -0.202 4.268 4.470 -0.001 0.000 0.241 450 S C 1.740 176.404 174.600 0.107 0.000 1.000 450 S CA 1.276 59.558 58.200 0.138 0.000 0.964 450 S CB -0.764 62.487 63.200 0.086 0.000 0.763 450 S HN 0.413 nan 8.310 nan 0.000 0.512 451 S N 1.340 117.104 115.700 0.107 0.000 2.548 451 S HA 0.044 4.513 4.470 -0.001 0.000 0.215 451 S C 1.890 176.544 174.600 0.091 0.000 0.976 451 S CA 0.566 58.814 58.200 0.081 0.000 0.908 451 S CB -0.521 62.717 63.200 0.064 0.000 0.781 451 S HN 0.765 nan 8.310 nan 0.000 0.519 452 S N 2.176 117.948 115.700 0.120 0.000 2.368 452 S HA 0.045 4.514 4.470 -0.001 0.000 0.226 452 S C 1.891 176.555 174.600 0.107 0.000 1.044 452 S CA 1.453 59.719 58.200 0.112 0.000 1.062 452 S CB -1.756 61.514 63.200 0.116 0.000 0.931 452 S HN 1.856 nan 8.310 nan 0.000 0.440 453 G N 0.119 108.987 108.800 0.114 0.000 2.204 453 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.244 453 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.244 453 G C -0.322 174.654 174.900 0.126 0.000 1.062 453 G CA 0.205 45.360 45.100 0.092 0.000 0.798 453 G HN 0.949 nan 8.290 nan 0.000 0.496 454 Y N 1.830 122.134 120.300 0.007 0.000 2.326 454 Y HA 0.587 5.137 4.550 -0.001 0.000 0.337 454 Y C 0.640 176.539 175.900 -0.003 0.000 1.023 454 Y CA -1.258 56.840 58.100 -0.004 0.000 1.143 454 Y CB 0.887 39.336 38.460 -0.019 0.000 1.183 454 Y HN 0.350 nan 8.280 nan 0.000 0.485 455 Q N 3.887 123.369 119.800 -0.529 0.000 2.395 455 Q HA 0.272 4.612 4.340 -0.001 0.000 0.271 455 Q C 0.837 176.342 176.000 -0.825 0.000 1.026 455 Q CA 0.938 56.443 55.803 -0.498 0.000 0.900 455 Q CB 0.584 29.104 28.738 -0.364 0.000 1.266 455 Q HN 1.117 nan 8.270 nan 0.000 0.430 456 G N 1.443 110.006 108.800 -0.395 0.000 2.204 456 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.244 456 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.244 456 G C -0.363 174.497 174.900 -0.067 0.000 1.062 456 G CA 0.442 45.382 45.100 -0.265 0.000 0.798 456 G HN 0.717 nan 8.290 nan 0.000 0.496 457 E N -2.440 117.754 120.200 -0.010 0.000 2.388 457 E HA 0.778 5.127 4.350 -0.001 0.000 0.280 457 E C 0.243 176.872 176.600 0.048 0.000 1.019 457 E CA -0.338 56.109 56.400 0.078 0.000 0.806 457 E CB 1.193 31.001 29.700 0.181 0.000 1.246 457 E HN 0.572 nan 8.360 nan 0.000 0.443 458 T N -0.910 113.675 114.554 0.051 0.000 3.704 458 T HA -0.068 4.281 4.350 -0.001 0.000 0.314 458 T C 0.856 175.572 174.700 0.027 0.000 0.871 458 T CA 0.222 62.344 62.100 0.037 0.000 1.055 458 T CB -0.923 67.955 68.868 0.017 0.000 1.091 458 T HN 0.415 nan 8.240 nan 0.000 0.619 459 D N 1.333 121.744 120.400 0.020 0.000 2.178 459 D HA 0.097 4.736 4.640 -0.001 0.000 0.202 459 D C 1.835 178.117 176.300 -0.030 0.000 0.974 459 D CA 1.035 55.031 54.000 -0.006 0.000 0.841 459 D CB -0.127 40.675 40.800 0.003 0.000 0.953 459 D HN 0.404 nan 8.370 nan 0.000 0.478 460 L N 0.217 121.453 121.223 0.021 0.000 2.023 460 L HA -0.122 4.217 4.340 -0.001 0.000 0.205 460 L C 1.713 178.607 176.870 0.040 0.000 1.073 460 L CA 1.053 55.914 54.840 0.034 0.000 0.745 460 L CB -0.356 41.786 42.059 0.139 0.000 0.900 460 L HN 0.031 nan 8.230 nan 0.000 0.435 461 N N 0.370 119.131 118.700 0.102 0.000 2.334 461 N HA -0.219 4.520 4.740 -0.001 0.000 0.187 461 N C 1.143 176.667 175.510 0.023 0.000 1.016 461 N CA 1.559 54.673 53.050 0.107 0.000 0.879 461 N CB -0.410 38.151 38.487 0.123 0.000 0.965 461 N HN 0.508 nan 8.380 nan 0.000 0.438 462 D N 0.961 121.348 120.400 -0.021 0.000 2.120 462 D HA 0.043 4.683 4.640 -0.001 0.000 0.202 462 D C 1.976 178.213 176.300 -0.105 0.000 0.972 462 D CA 0.762 54.732 54.000 -0.051 0.000 0.837 462 D CB -0.231 40.535 40.800 -0.056 0.000 0.989 462 D HN 0.169 nan 8.370 nan 0.000 0.469 463 A N 1.175 123.865 122.820 -0.216 0.000 1.908 463 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 463 A C 2.361 179.825 177.584 -0.199 0.000 1.181 463 A CA 1.023 52.818 52.037 -0.403 0.000 0.627 463 A CB -0.774 17.576 19.000 -1.084 0.000 0.818 463 A HN 0.166 nan 8.150 nan 0.000 0.445 464 I N -0.819 119.709 120.570 -0.070 0.000 2.058 464 I HA -0.257 3.912 4.170 -0.001 0.000 0.235 464 I C 2.641 178.779 176.117 0.036 0.000 1.053 464 I CA 1.932 63.270 61.300 0.064 0.000 1.313 464 I CB -0.989 37.068 38.000 0.094 0.000 1.039 464 I HN 0.248 nan 8.210 nan 0.000 0.396 465 T N 0.386 114.944 114.554 0.007 0.000 2.714 465 T HA -0.214 4.135 4.350 -0.001 0.000 0.268 465 T C 1.760 176.469 174.700 0.016 0.000 1.036 465 T CA 1.492 63.596 62.100 0.005 0.000 1.148 465 T CB -0.254 68.612 68.868 -0.004 0.000 0.856 465 T HN 0.304 nan 8.240 nan 0.000 0.462 466 E N 0.765 120.966 120.200 0.002 0.000 2.107 466 E HA 0.068 4.417 4.350 -0.001 0.000 0.191 466 E C 2.563 179.190 176.600 0.045 0.000 0.982 466 E CA 0.949 57.353 56.400 0.007 0.000 0.809 466 E CB -0.553 29.132 29.700 -0.024 0.000 0.756 466 E HN 0.537 nan 8.360 nan 0.000 0.459 467 A N 1.222 124.090 122.820 0.079 0.000 1.908 467 A HA -0.106 4.214 4.320 -0.001 0.000 0.218 467 A C 2.475 180.197 177.584 0.230 0.000 1.181 467 A CA 2.012 54.149 52.037 0.167 0.000 0.627 467 A CB -1.127 18.009 19.000 0.228 0.000 0.818 467 A HN 0.334 nan 8.150 nan 0.000 0.445 468 G N -0.226 108.673 108.800 0.164 0.000 2.433 468 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.216 468 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.216 468 G C 1.660 176.651 174.900 0.153 0.000 1.186 468 G CA 1.116 46.313 45.100 0.161 0.000 0.779 468 G HN 0.588 nan 8.290 nan 0.000 0.543 469 K N -0.114 120.339 120.400 0.089 0.000 2.097 469 K HA -0.058 4.261 4.320 -0.001 0.000 0.206 469 K C 2.688 179.317 176.600 0.048 0.000 1.049 469 K CA 1.509 57.832 56.287 0.060 0.000 0.933 469 K CB -0.300 32.219 32.500 0.031 0.000 0.717 469 K HN 0.207 nan 8.250 nan 0.000 0.442 470 T N 0.287 114.865 114.554 0.039 0.000 2.821 470 T HA -0.133 4.216 4.350 -0.001 0.000 0.267 470 T C 1.489 176.128 174.700 -0.100 0.000 1.046 470 T CA 1.152 63.226 62.100 -0.044 0.000 1.139 470 T CB -0.256 68.565 68.868 -0.078 0.000 0.871 470 T HN 0.228 nan 8.240 nan 0.000 0.454 471 Y N 1.362 121.671 120.300 0.015 0.000 2.263 471 Y HA -0.021 4.528 4.550 -0.001 0.000 0.292 471 Y C 2.534 178.450 175.900 0.027 0.000 1.130 471 Y CA 0.944 59.058 58.100 0.024 0.000 1.179 471 Y CB -0.041 38.470 38.460 0.086 0.000 0.998 471 Y HN 0.269 nan 8.280 nan 0.000 0.532 472 E N 0.031 120.334 120.200 0.172 0.000 2.118 472 E HA -0.236 4.113 4.350 -0.001 0.000 0.195 472 E C 1.812 178.448 176.600 0.060 0.000 0.992 472 E CA 1.505 57.975 56.400 0.118 0.000 0.804 472 E CB -0.064 29.688 29.700 0.087 0.000 0.741 472 E HN 0.609 nan 8.360 nan 0.000 0.458 473 E N 0.232 120.441 120.200 0.015 0.000 2.152 473 E HA -0.122 4.227 4.350 -0.001 0.000 0.192 473 E C 2.021 178.594 176.600 -0.045 0.000 0.983 473 E CA 0.620 57.011 56.400 -0.015 0.000 0.818 473 E CB 0.015 29.694 29.700 -0.035 0.000 0.758 473 E HN 0.332 nan 8.360 nan 0.000 0.467 474 I N 1.123 121.627 120.570 -0.109 0.000 2.546 474 I HA -0.176 3.994 4.170 -0.001 0.000 0.255 474 I C 2.484 178.523 176.117 -0.130 0.000 1.163 474 I CA 0.495 61.672 61.300 -0.205 0.000 1.457 474 I CB -0.273 37.457 38.000 -0.449 0.000 1.092 474 I HN 0.064 nan 8.210 nan 0.000 0.434 475 A N 0.518 123.337 122.820 -0.002 0.000 1.898 475 A HA -0.164 4.156 4.320 -0.001 0.000 0.216 475 A C 2.523 180.159 177.584 0.088 0.000 1.181 475 A CA 2.072 54.183 52.037 0.124 0.000 0.620 475 A CB -0.613 18.494 19.000 0.179 0.000 0.819 475 A HN 0.356 nan 8.150 nan 0.000 0.442 476 S N -0.444 115.288 115.700 0.053 0.000 2.345 476 S HA -0.123 4.347 4.470 -0.001 0.000 0.220 476 S C 1.869 176.490 174.600 0.035 0.000 1.031 476 S CA 1.388 59.613 58.200 0.041 0.000 0.996 476 S CB -0.521 62.696 63.200 0.028 0.000 0.882 476 S HN 0.410 nan 8.310 nan 0.000 0.445 477 L N 1.675 122.920 121.223 0.037 0.000 2.043 477 L HA -0.136 4.203 4.340 -0.001 0.000 0.212 477 L C 2.247 179.180 176.870 0.105 0.000 1.075 477 L CA 1.458 56.343 54.840 0.076 0.000 0.752 477 L CB -0.571 41.549 42.059 0.102 0.000 0.891 477 L HN 0.131 nan 8.230 nan 0.000 0.432 478 V N -0.621 119.373 119.914 0.133 0.000 2.244 478 V HA -0.282 3.838 4.120 -0.001 0.000 0.244 478 V C 2.553 178.641 176.094 -0.011 0.000 1.042 478 V CA 1.703 64.085 62.300 0.137 0.000 1.006 478 V CB -1.123 30.831 31.823 0.218 0.000 0.641 478 V HN 0.560 nan 8.190 nan 0.000 0.446 479 A N -1.081 121.758 122.820 0.031 0.000 2.225 479 A HA -0.194 4.125 4.320 -0.001 0.000 0.215 479 A C 2.039 179.603 177.584 -0.034 0.000 1.164 479 A CA 1.624 53.667 52.037 0.010 0.000 0.710 479 A CB -0.383 18.648 19.000 0.052 0.000 0.780 479 A HN 0.636 nan 8.150 nan 0.000 0.473 480 E N -1.271 118.889 120.200 -0.067 0.000 2.624 480 E HA 0.073 4.423 4.350 -0.001 0.000 0.210 480 E C 1.121 177.616 176.600 -0.177 0.000 0.997 480 E CA -0.182 56.166 56.400 -0.086 0.000 0.999 480 E CB 0.044 29.720 29.700 -0.039 0.000 1.040 480 E HN 0.496 nan 8.360 nan 0.000 0.469 481 Q N -0.065 119.556 119.800 -0.298 0.000 2.165 481 Q HA 0.055 4.394 4.340 -0.001 0.000 0.197 481 Q C -1.054 174.681 176.000 -0.441 0.000 0.952 481 Q CA 0.560 56.098 55.803 -0.442 0.000 0.848 481 Q CB -0.620 27.613 28.738 -0.842 0.000 0.931 481 Q HN 0.291 nan 8.270 nan 0.000 0.470 482 P HA -0.176 nan 4.420 nan 0.000 0.218 482 P C 0.575 177.468 177.300 -0.678 0.000 1.146 482 P CA 1.512 64.126 63.100 -0.810 0.000 0.820 482 P CB -0.071 30.715 31.700 -1.522 0.000 0.778 483 K N -0.664 119.483 120.400 -0.421 0.000 2.515 483 K HA -0.053 4.266 4.320 -0.001 0.000 0.196 483 K C 1.410 177.856 176.600 -0.256 0.000 1.038 483 K CA 0.856 56.988 56.287 -0.258 0.000 0.967 483 K CB -0.078 32.340 32.500 -0.137 0.000 0.780 483 K HN 0.260 nan 8.250 nan 0.000 0.483 484 K N -0.094 120.193 120.400 -0.189 0.000 2.380 484 K HA -0.007 4.312 4.320 -0.001 0.000 0.198 484 K C 0.231 176.935 176.600 0.173 0.000 1.070 484 K CA 0.732 57.014 56.287 -0.009 0.000 1.040 484 K CB 0.678 33.157 32.500 -0.035 0.000 0.903 484 K HN 0.157 nan 8.250 nan 0.000 0.549 485 D N -0.899 119.551 120.400 0.083 0.000 2.548 485 D HA -0.095 4.545 4.640 -0.001 0.000 0.223 485 D C 1.455 177.943 176.300 0.313 0.000 1.346 485 D CA -0.440 53.754 54.000 0.323 0.000 1.318 485 D CB -0.595 40.317 40.800 0.188 0.000 1.669 485 D HN -0.102 nan 8.370 nan 0.000 0.416 486 L N 1.272 122.574 121.223 0.132 0.000 2.051 486 L HA -0.194 4.146 4.340 -0.001 0.000 0.214 486 L C 2.298 179.149 176.870 -0.032 0.000 1.076 486 L CA 2.088 56.914 54.840 -0.024 0.000 0.758 486 L CB -0.968 40.932 42.059 -0.265 0.000 0.890 486 L HN 0.371 nan 8.230 nan 0.000 0.433 487 H N -1.026 117.908 119.070 -0.226 0.000 2.319 487 H HA -0.252 4.304 4.556 -0.001 0.000 0.297 487 H C 2.135 177.402 175.328 -0.102 0.000 1.097 487 H CA 2.662 58.662 56.048 -0.081 0.000 1.285 487 H CB -0.313 29.258 29.762 -0.318 0.000 1.368 487 H HN 0.408 nan 8.280 nan 0.000 0.495 488 F N 0.348 120.404 119.950 0.176 0.000 2.146 488 F HA -0.126 4.400 4.527 -0.001 0.000 0.298 488 F C 2.738 178.537 175.800 -0.002 0.000 1.096 488 F CA 0.722 58.783 58.000 0.102 0.000 1.275 488 F CB -0.855 38.238 39.000 0.155 0.000 1.008 488 F HN 0.157 nan 8.300 nan 0.000 0.480 489 L N -0.430 120.882 121.223 0.150 0.000 2.046 489 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 489 L C 2.174 179.029 176.870 -0.026 0.000 1.077 489 L CA 1.755 56.600 54.840 0.009 0.000 0.747 489 L CB -0.655 41.283 42.059 -0.202 0.000 0.896 489 L HN 0.037 nan 8.230 nan 0.000 0.432 490 M N -0.914 118.666 119.600 -0.034 0.000 2.077 490 M HA -0.145 4.334 4.480 -0.001 0.000 0.261 490 M C 2.185 178.447 176.300 -0.064 0.000 1.070 490 M CA 1.435 56.699 55.300 -0.060 0.000 1.125 490 M CB -1.248 31.384 32.600 0.054 0.000 1.339 490 M HN 0.241 nan 8.290 nan 0.000 0.409 491 E N -0.104 120.062 120.200 -0.056 0.000 2.070 491 E HA -0.238 4.111 4.350 -0.001 0.000 0.197 491 E C 2.252 178.888 176.600 0.061 0.000 1.004 491 E CA 1.454 57.862 56.400 0.012 0.000 0.805 491 E CB -1.034 28.618 29.700 -0.080 0.000 0.744 491 E HN 0.615 nan 8.360 nan 0.000 0.451 492 C N 1.852 121.179 119.300 0.046 0.000 2.413 492 C HA -0.112 4.347 4.460 -0.001 0.000 0.276 492 C C 2.273 177.326 174.990 0.105 0.000 1.248 492 C CA 0.954 59.998 59.018 0.043 0.000 1.742 492 C CB -1.062 26.632 27.740 -0.077 0.000 2.017 492 C HN 0.336 nan 8.230 nan 0.000 0.481 493 N N -0.147 118.589 118.700 0.061 0.000 2.188 493 N HA -0.085 4.654 4.740 -0.001 0.000 0.184 493 N C 1.603 177.150 175.510 0.061 0.000 1.018 493 N CA 1.244 54.352 53.050 0.098 0.000 0.858 493 N CB -0.731 37.751 38.487 -0.009 0.000 0.989 493 N HN 0.686 nan 8.380 nan 0.000 0.426 494 H N 1.233 120.326 119.070 0.039 0.000 2.293 494 H HA -0.076 4.480 4.556 -0.001 0.000 0.300 494 H C 1.898 177.187 175.328 -0.065 0.000 1.082 494 H CA 1.205 57.248 56.048 -0.009 0.000 1.308 494 H CB -0.239 29.497 29.762 -0.043 0.000 1.375 494 H HN 0.419 nan 8.280 nan 0.000 0.495 495 E N 0.133 120.345 120.200 0.020 0.000 2.114 495 E HA -0.240 4.110 4.350 -0.001 0.000 0.199 495 E C 1.806 178.033 176.600 -0.622 0.000 1.008 495 E CA 1.408 57.631 56.400 -0.295 0.000 0.810 495 E CB -0.130 29.398 29.700 -0.287 0.000 0.739 495 E HN 0.428 nan 8.360 nan 0.000 0.456 496 Y N 0.364 120.505 120.300 -0.265 0.000 2.314 496 Y HA -0.055 4.495 4.550 -0.001 0.000 0.293 496 Y C 2.322 178.271 175.900 0.081 0.000 1.129 496 Y CA 1.101 59.159 58.100 -0.070 0.000 1.201 496 Y CB 0.019 38.614 38.460 0.226 0.000 0.999 496 Y HN -0.060 nan 8.280 nan 0.000 0.541 497 K N 0.349 120.859 120.400 0.182 0.000 2.147 497 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 497 K C 2.170 178.848 176.600 0.129 0.000 1.049 497 K CA 1.222 57.608 56.287 0.166 0.000 0.936 497 K CB -0.548 32.033 32.500 0.135 0.000 0.722 497 K HN 0.456 nan 8.250 nan 0.000 0.446 498 G N 0.453 109.265 108.800 0.021 0.000 2.414 498 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.215 498 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.215 498 G C 1.507 176.489 174.900 0.135 0.000 1.188 498 G CA 0.504 45.609 45.100 0.009 0.000 0.783 498 G HN 0.301 nan 8.290 nan 0.000 0.537 499 F N 0.597 120.634 119.950 0.146 0.000 2.126 499 F HA -0.058 4.468 4.527 -0.001 0.000 0.299 499 F C 2.665 178.608 175.800 0.237 0.000 1.096 499 F CA 0.285 58.386 58.000 0.167 0.000 1.255 499 F CB -0.245 38.946 39.000 0.317 0.000 0.997 499 F HN 0.041 nan 8.300 nan 0.000 0.479 500 L N -0.091 121.458 121.223 0.543 0.000 2.046 500 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 500 L C 2.820 179.929 176.870 0.398 0.000 1.077 500 L CA 1.324 56.499 54.840 0.559 0.000 0.747 500 L CB -1.450 40.831 42.059 0.370 0.000 0.896 500 L HN 0.208 nan 8.230 nan 0.000 0.432 501 G N -0.589 108.344 108.800 0.221 0.000 2.499 501 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.221 501 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.221 501 G C 1.344 176.275 174.900 0.051 0.000 1.109 501 G CA 0.936 46.114 45.100 0.129 0.000 0.749 501 G HN 0.521 nan 8.290 nan 0.000 0.568 502 C N 0.619 119.884 119.300 -0.059 0.000 2.576 502 C HA 0.274 4.733 4.460 -0.001 0.000 0.267 502 C C 2.022 176.677 174.990 -0.559 0.000 1.364 502 C CA -0.677 58.168 59.018 -0.288 0.000 1.723 502 C CB -1.939 25.581 27.740 -0.366 0.000 1.778 502 C HN 0.433 nan 8.230 nan 0.000 0.572 503 F N 2.619 122.582 119.950 0.022 0.000 2.379 503 F HA -0.369 4.157 4.527 -0.000 0.000 0.267 503 F C -0.033 175.766 175.800 -0.003 0.000 1.168 503 F CA 2.904 60.907 58.000 0.004 0.000 1.513 503 F CB -2.544 36.445 39.000 -0.019 0.000 0.811 503 F HN 0.174 nan 8.300 nan 0.000 0.507 504 P HA 0.120 nan 4.420 nan 0.000 0.194 504 P C 0.765 178.093 177.300 0.047 0.000 1.065 504 P CA 1.101 64.244 63.100 0.072 0.000 0.924 504 P CB 0.263 31.998 31.700 0.057 0.000 0.748 505 D N 0.257 120.672 120.400 0.026 0.000 5.591 505 D HA -0.249 4.391 4.640 -0.001 0.000 0.357 505 D C 1.793 178.108 176.300 0.025 0.000 1.674 505 D CA 1.737 55.746 54.000 0.015 0.000 1.017 505 D CB -1.094 39.697 40.800 -0.014 0.000 0.725 505 D HN 0.153 nan 8.370 nan 0.000 0.843 506 I N -0.592 119.965 120.570 -0.021 0.000 2.928 506 I HA -0.081 4.088 4.170 -0.001 0.000 0.266 506 I C 0.939 177.040 176.117 -0.027 0.000 1.234 506 I CA 0.477 61.752 61.300 -0.042 0.000 1.483 506 I CB 0.197 38.071 38.000 -0.209 0.000 1.097 506 I HN 0.036 nan 8.210 nan 0.000 0.455 507 I N -0.882 119.713 120.570 0.041 0.000 3.658 507 I HA 0.255 4.425 4.170 -0.001 0.000 0.328 507 I C 1.081 177.249 176.117 0.085 0.000 1.567 507 I CA 0.065 61.391 61.300 0.043 0.000 1.078 507 I CB 0.873 38.922 38.000 0.082 0.000 1.267 507 I HN -0.033 nan 8.210 nan 0.000 0.495 508 G N -0.293 108.562 108.800 0.093 0.000 4.008 508 G HA2 0.079 4.039 3.960 -0.001 0.000 0.278 508 G HA3 0.079 4.039 3.960 -0.001 0.000 0.278 508 G C 0.860 175.817 174.900 0.096 0.000 1.021 508 G CA 0.119 45.271 45.100 0.087 0.000 0.833 508 G HN 0.161 nan 8.290 nan 0.000 0.454 509 T N -0.563 114.076 114.554 0.141 0.000 2.976 509 T HA 0.052 4.402 4.350 -0.001 0.000 0.257 509 T C 1.864 176.667 174.700 0.172 0.000 1.051 509 T CA 0.688 62.882 62.100 0.157 0.000 1.141 509 T CB -0.215 68.780 68.868 0.211 0.000 0.881 509 T HN 0.397 nan 8.240 nan 0.000 0.461 510 H N 1.044 120.136 119.070 0.036 0.000 2.395 510 H HA 0.082 4.638 4.556 -0.001 0.000 0.299 510 H C 2.348 177.674 175.328 -0.003 0.000 1.070 510 H CA 0.720 56.768 56.048 0.001 0.000 1.356 510 H CB 0.216 29.991 29.762 0.022 0.000 1.401 510 H HN 0.140 nan 8.280 nan 0.000 0.524 511 K N 0.487 120.976 120.400 0.148 0.000 2.063 511 K HA -0.096 4.223 4.320 -0.001 0.000 0.208 511 K C 2.400 179.027 176.600 0.045 0.000 1.048 511 K CA 1.078 57.412 56.287 0.078 0.000 0.928 511 K CB -0.518 32.022 32.500 0.067 0.000 0.713 511 K HN 0.314 nan 8.250 nan 0.000 0.442 512 G N 0.954 109.781 108.800 0.045 0.000 2.408 512 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 512 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 512 G C 1.671 176.571 174.900 0.000 0.000 1.150 512 G CA 1.029 46.143 45.100 0.022 0.000 0.776 512 G HN 0.366 nan 8.290 nan 0.000 0.542 513 A N 0.868 123.678 122.820 -0.017 0.000 1.877 513 A HA 0.052 4.371 4.320 -0.001 0.000 0.216 513 A C 2.381 179.935 177.584 -0.051 0.000 1.186 513 A CA 1.266 53.266 52.037 -0.061 0.000 0.620 513 A CB -0.351 18.563 19.000 -0.144 0.000 0.822 513 A HN 0.369 nan 8.150 nan 0.000 0.443 514 I N -0.781 119.770 120.570 -0.033 0.000 2.394 514 I HA -0.215 3.954 4.170 -0.001 0.000 0.251 514 I C 2.528 178.637 176.117 -0.013 0.000 1.136 514 I CA 1.657 62.943 61.300 -0.023 0.000 1.425 514 I CB -0.292 37.706 38.000 -0.004 0.000 1.079 514 I HN 0.537 nan 8.210 nan 0.000 0.425 515 E N 1.318 121.515 120.200 -0.005 0.000 2.107 515 E HA -0.263 4.086 4.350 -0.001 0.000 0.191 515 E C 2.035 178.631 176.600 -0.007 0.000 0.982 515 E CA 1.017 57.415 56.400 -0.002 0.000 0.809 515 E CB 0.169 29.872 29.700 0.005 0.000 0.756 515 E HN 0.091 nan 8.360 nan 0.000 0.459 516 K N -0.070 120.323 120.400 -0.011 0.000 2.365 516 K HA -0.016 4.303 4.320 -0.001 0.000 0.199 516 K C 1.508 178.098 176.600 -0.017 0.000 1.045 516 K CA 0.538 56.817 56.287 -0.014 0.000 0.962 516 K CB 0.157 32.647 32.500 -0.017 0.000 0.759 516 K HN 0.023 nan 8.250 nan 0.000 0.469 517 V N 0.502 120.404 119.914 -0.021 0.000 3.406 517 V HA -0.027 4.093 4.120 -0.001 0.000 0.263 517 V C 1.600 177.685 176.094 -0.015 0.000 1.172 517 V CA 0.998 63.285 62.300 -0.021 0.000 1.140 517 V CB -0.214 31.591 31.823 -0.029 0.000 0.784 517 V HN 0.249 nan 8.190 nan 0.000 0.467 518 K N 0.250 120.643 120.400 -0.011 0.000 2.167 518 K HA -0.066 4.253 4.320 -0.001 0.000 0.203 518 K C 1.724 178.320 176.600 -0.006 0.000 1.052 518 K CA 0.963 57.245 56.287 -0.008 0.000 0.956 518 K CB 0.004 32.501 32.500 -0.005 0.000 0.735 518 K HN 0.540 nan 8.250 nan 0.000 0.451 519 E N 0.907 121.103 120.200 -0.007 0.000 2.511 519 E HA -0.089 4.260 4.350 -0.001 0.000 0.196 519 E C 1.755 178.351 176.600 -0.006 0.000 1.066 519 E CA 0.561 56.957 56.400 -0.005 0.000 0.871 519 E CB 0.072 29.769 29.700 -0.005 0.000 0.863 519 E HN 0.280 nan 8.360 nan 0.000 0.520 520 S N 2.072 117.768 115.700 -0.008 0.000 2.392 520 S HA -0.294 4.176 4.470 -0.001 0.000 0.225 520 S C 1.620 176.217 174.600 -0.005 0.000 1.041 520 S CA 1.504 59.700 58.200 -0.007 0.000 1.100 520 S CB -0.532 62.663 63.200 -0.008 0.000 1.029 520 S HN 0.151 nan 8.310 nan 0.000 0.424 521 D N 1.623 122.021 120.400 -0.005 0.000 2.126 521 D HA -0.158 4.481 4.640 -0.001 0.000 0.190 521 D C 2.012 178.310 176.300 -0.003 0.000 1.001 521 D CA 1.476 55.474 54.000 -0.004 0.000 0.841 521 D CB -0.410 40.388 40.800 -0.003 0.000 0.949 521 D HN 0.332 nan 8.370 nan 0.000 0.446 522 K N 1.125 121.524 120.400 -0.003 0.000 2.113 522 K HA -0.148 4.171 4.320 -0.001 0.000 0.208 522 K C 2.302 178.901 176.600 -0.003 0.000 1.047 522 K CA 0.641 56.926 56.287 -0.003 0.000 0.928 522 K CB -0.692 31.806 32.500 -0.002 0.000 0.716 522 K HN 0.253 nan 8.250 nan 0.000 0.446 523 L N 0.343 121.564 121.223 -0.003 0.000 1.993 523 L HA -0.160 4.180 4.340 -0.001 0.000 0.206 523 L C 2.280 179.149 176.870 -0.003 0.000 1.074 523 L CA 1.003 55.841 54.840 -0.003 0.000 0.746 523 L CB -0.366 41.690 42.059 -0.004 0.000 0.896 523 L HN -0.117 nan 8.230 nan 0.000 0.435 524 V N 0.639 120.551 119.914 -0.003 0.000 2.439 524 V HA -0.375 3.744 4.120 -0.001 0.000 0.253 524 V C 2.721 178.814 176.094 -0.002 0.000 1.074 524 V CA 1.897 64.195 62.300 -0.002 0.000 1.076 524 V CB -1.235 30.587 31.823 -0.002 0.000 0.664 524 V HN 0.636 nan 8.190 nan 0.000 0.461 525 A N 0.387 123.206 122.820 -0.002 0.000 1.930 525 A HA -0.127 4.192 4.320 -0.001 0.000 0.215 525 A C 2.272 179.856 177.584 -0.001 0.000 1.176 525 A CA 1.734 53.770 52.037 -0.002 0.000 0.632 525 A CB -0.725 18.274 19.000 -0.001 0.000 0.819 525 A HN 0.625 nan 8.150 nan 0.000 0.445 526 T N -3.327 111.226 114.554 -0.002 0.000 3.284 526 T HA 0.196 4.545 4.350 -0.001 0.000 0.252 526 T C 0.600 175.299 174.700 -0.001 0.000 1.144 526 T CA 0.773 62.872 62.100 -0.001 0.000 1.021 526 T CB -0.598 68.269 68.868 -0.002 0.000 0.984 526 T HN 0.472 nan 8.240 nan 0.000 0.545 527 S N 0.157 115.856 115.700 -0.002 0.000 3.473 527 S HA -0.181 4.288 4.470 -0.001 0.000 0.339 527 S C 1.170 175.769 174.600 -0.002 0.000 1.148 527 S CA 1.105 59.304 58.200 -0.001 0.000 0.969 527 S CB -1.270 61.929 63.200 -0.001 0.000 0.936 527 S HN 0.591 nan 8.310 nan 0.000 0.530 528 K N 0.534 120.932 120.400 -0.002 0.000 2.098 528 K HA 0.303 4.622 4.320 -0.001 0.000 0.203 528 K C 1.097 177.695 176.600 -0.002 0.000 1.051 528 K CA 1.446 57.732 56.287 -0.002 0.000 0.957 528 K CB 0.153 32.651 32.500 -0.003 0.000 0.738 528 K HN 0.832 nan 8.250 nan 0.000 0.447 529 I N -3.785 116.784 120.570 -0.003 0.000 3.457 529 I HA 0.476 4.646 4.170 -0.001 0.000 0.307 529 I C -0.245 175.871 176.117 -0.002 0.000 1.138 529 I CA -1.197 60.102 61.300 -0.003 0.000 0.974 529 I CB 1.994 39.992 38.000 -0.004 0.000 1.324 529 I HN -0.105 nan 8.210 nan 0.000 0.485 530 T N -0.678 113.875 114.554 -0.002 0.000 2.950 530 T HA 0.376 4.726 4.350 -0.001 0.000 0.288 530 T C 0.650 175.349 174.700 -0.002 0.000 1.035 530 T CA -0.668 61.431 62.100 -0.002 0.000 1.028 530 T CB 1.772 70.639 68.868 -0.001 0.000 1.109 530 T HN 0.703 nan 8.240 nan 0.000 0.514 531 L N 0.801 122.023 121.223 -0.001 0.000 2.081 531 L HA -0.078 4.261 4.340 -0.001 0.000 0.212 531 L C 2.810 179.680 176.870 -0.001 0.000 1.080 531 L CA 1.786 56.625 54.840 -0.001 0.000 0.754 531 L CB -0.714 41.345 42.059 -0.000 0.000 0.893 531 L HN 0.750 nan 8.230 nan 0.000 0.433 532 Q N -0.636 119.164 119.800 -0.001 0.000 2.079 532 Q HA -0.192 4.147 4.340 -0.001 0.000 0.200 532 Q C 1.878 177.877 176.000 -0.001 0.000 0.974 532 Q CA 1.718 57.520 55.803 -0.000 0.000 0.840 532 Q CB -0.169 28.569 28.738 0.000 0.000 0.898 532 Q HN 0.589 nan 8.270 nan 0.000 0.430 533 D N 0.265 120.664 120.400 -0.002 0.000 2.117 533 D HA -0.161 4.479 4.640 -0.001 0.000 0.197 533 D C 1.763 178.061 176.300 -0.005 0.000 0.987 533 D CA 0.832 54.830 54.000 -0.003 0.000 0.829 533 D CB 0.014 40.812 40.800 -0.004 0.000 0.961 533 D HN 0.080 nan 8.370 nan 0.000 0.460 534 K N 1.172 121.569 120.400 -0.004 0.000 2.002 534 K HA -0.145 4.175 4.320 -0.001 0.000 0.209 534 K C 1.928 178.525 176.600 -0.005 0.000 1.048 534 K CA 1.225 57.509 56.287 -0.005 0.000 0.930 534 K CB -0.278 32.220 32.500 -0.004 0.000 0.714 534 K HN 0.213 nan 8.250 nan 0.000 0.438 535 Q N 0.194 119.993 119.800 -0.003 0.000 2.291 535 Q HA -0.108 4.231 4.340 -0.001 0.000 0.206 535 Q C 1.825 177.824 176.000 -0.001 0.000 0.976 535 Q CA 0.981 56.783 55.803 -0.001 0.000 0.875 535 Q CB -0.066 28.673 28.738 0.001 0.000 0.927 535 Q HN 0.328 nan 8.270 nan 0.000 0.450 536 N N 0.516 119.214 118.700 -0.003 0.000 2.109 536 N HA -0.053 4.687 4.740 -0.001 0.000 0.188 536 N C 1.718 177.223 175.510 -0.009 0.000 1.034 536 N CA 1.067 54.115 53.050 -0.003 0.000 0.846 536 N CB -0.141 38.344 38.487 -0.003 0.000 1.010 536 N HN 0.260 nan 8.380 nan 0.000 0.425 537 M N 0.497 120.089 119.600 -0.013 0.000 2.143 537 M HA -0.180 4.300 4.480 -0.001 0.000 0.258 537 M C 2.017 178.301 176.300 -0.026 0.000 1.071 537 M CA 1.261 56.547 55.300 -0.023 0.000 1.088 537 M CB -0.227 32.361 32.600 -0.021 0.000 1.360 537 M HN -0.055 nan 8.290 nan 0.000 0.404 538 V N 0.991 120.896 119.914 -0.015 0.000 2.239 538 V HA -0.259 3.861 4.120 -0.001 0.000 0.242 538 V C 2.225 178.317 176.094 -0.002 0.000 1.038 538 V CA 2.197 64.490 62.300 -0.012 0.000 1.002 538 V CB -0.898 30.922 31.823 -0.004 0.000 0.641 538 V HN 0.525 nan 8.190 nan 0.000 0.449 539 K N 0.851 121.255 120.400 0.007 0.000 2.211 539 K HA -0.255 4.065 4.320 -0.001 0.000 0.204 539 K C 2.155 178.766 176.600 0.019 0.000 1.047 539 K CA 1.836 58.137 56.287 0.023 0.000 0.935 539 K CB -0.279 32.232 32.500 0.019 0.000 0.728 539 K HN 0.250 nan 8.250 nan 0.000 0.452 540 R N 1.564 122.060 120.500 -0.006 0.000 2.075 540 R HA 0.010 4.349 4.340 -0.001 0.000 0.226 540 R C 2.019 178.274 176.300 -0.074 0.000 1.114 540 R CA 0.979 57.063 56.100 -0.026 0.000 0.972 540 R CB -0.675 29.605 30.300 -0.033 0.000 0.869 540 R HN 0.148 nan 8.270 nan 0.000 0.437 541 V N 0.469 120.331 119.914 -0.086 0.000 3.217 541 V HA -0.075 4.044 4.120 -0.001 0.000 0.264 541 V C 1.904 177.930 176.094 -0.113 0.000 1.135 541 V CA 1.783 63.995 62.300 -0.146 0.000 1.142 541 V CB -0.207 31.544 31.823 -0.120 0.000 0.754 541 V HN 0.565 nan 8.190 nan 0.000 0.484 542 S N -0.022 115.663 115.700 -0.024 0.000 2.357 542 S HA -0.120 4.349 4.470 -0.001 0.000 0.221 542 S C 1.875 176.575 174.600 0.168 0.000 1.031 542 S CA 1.707 59.936 58.200 0.048 0.000 0.982 542 S CB -0.381 62.905 63.200 0.143 0.000 0.853 542 S HN 0.615 nan 8.310 nan 0.000 0.458 543 I N 1.476 122.144 120.570 0.163 0.000 2.236 543 I HA -0.291 3.879 4.170 -0.001 0.000 0.249 543 I C 2.595 178.790 176.117 0.130 0.000 1.102 543 I CA 1.642 63.062 61.300 0.200 0.000 1.365 543 I CB -0.437 37.624 38.000 0.103 0.000 1.051 543 I HN 0.405 nan 8.210 nan 0.000 0.420 544 M N -0.109 119.397 119.600 -0.156 0.000 2.080 544 M HA -0.206 4.274 4.480 -0.001 0.000 0.260 544 M C 2.579 178.854 176.300 -0.041 0.000 1.068 544 M CA 1.856 56.892 55.300 -0.440 0.000 1.109 544 M CB -0.456 31.637 32.600 -0.845 0.000 1.342 544 M HN 0.160 nan 8.290 nan 0.000 0.405 545 S N -0.336 115.339 115.700 -0.041 0.000 2.359 545 S HA -0.182 4.287 4.470 -0.001 0.000 0.224 545 S C 1.721 176.315 174.600 -0.009 0.000 1.035 545 S CA 1.471 59.664 58.200 -0.011 0.000 1.018 545 S CB -0.638 62.469 63.200 -0.155 0.000 0.876 545 S HN 0.405 nan 8.310 nan 0.000 0.448 546 Y N 1.597 121.909 120.300 0.020 0.000 2.207 546 Y HA -0.204 4.345 4.550 -0.001 0.000 0.287 546 Y C 2.634 178.487 175.900 -0.078 0.000 1.156 546 Y CA 0.921 59.003 58.100 -0.030 0.000 1.182 546 Y CB -0.504 37.950 38.460 -0.010 0.000 0.979 546 Y HN 0.297 nan 8.280 nan 0.000 0.521 547 A N -0.546 122.441 122.820 0.279 0.000 1.897 547 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 547 A C 2.064 179.840 177.584 0.321 0.000 1.181 547 A CA 1.372 53.640 52.037 0.385 0.000 0.620 547 A CB -0.877 18.588 19.000 0.776 0.000 0.821 547 A HN 0.406 nan 8.150 nan 0.000 0.443 548 L N -0.331 121.105 121.223 0.354 0.000 1.971 548 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 548 L C 2.388 179.308 176.870 0.083 0.000 1.083 548 L CA 2.406 57.404 54.840 0.264 0.000 0.753 548 L CB -1.153 41.070 42.059 0.274 0.000 0.893 548 L HN 0.517 nan 8.230 nan 0.000 0.436 549 Q N -0.273 119.540 119.800 0.021 0.000 2.208 549 Q HA -0.394 3.945 4.340 -0.001 0.000 0.219 549 Q C 2.088 178.012 176.000 -0.127 0.000 1.027 549 Q CA 2.469 58.241 55.803 -0.052 0.000 0.925 549 Q CB -0.827 27.850 28.738 -0.101 0.000 1.006 549 Q HN 0.758 nan 8.270 nan 0.000 0.415 550 A N 0.553 123.191 122.820 -0.303 0.000 1.908 550 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 550 A C 1.996 179.253 177.584 -0.545 0.000 1.181 550 A CA 1.712 53.241 52.037 -0.848 0.000 0.627 550 A CB -0.439 17.395 19.000 -1.944 0.000 0.818 550 A HN 0.261 nan 8.150 nan 0.000 0.445 551 E N -0.508 119.694 120.200 0.002 0.000 2.047 551 E HA -0.136 4.213 4.350 -0.001 0.000 0.191 551 E C 2.075 178.836 176.600 0.270 0.000 0.987 551 E CA 1.166 57.791 56.400 0.375 0.000 0.799 551 E CB -0.353 29.566 29.700 0.364 0.000 0.752 551 E HN 0.438 nan 8.360 nan 0.000 0.449 552 M N 0.296 119.960 119.600 0.107 0.000 2.065 552 M HA -0.154 4.325 4.480 -0.001 0.000 0.259 552 M C 2.071 178.414 176.300 0.072 0.000 1.069 552 M CA 1.461 56.759 55.300 -0.004 0.000 1.110 552 M CB -1.535 31.013 32.600 -0.086 0.000 1.328 552 M HN 0.102 nan 8.290 nan 0.000 0.405 553 N N -0.640 118.131 118.700 0.119 0.000 2.258 553 N HA -0.226 4.514 4.740 -0.001 0.000 0.187 553 N C 1.626 177.286 175.510 0.250 0.000 1.012 553 N CA 1.339 54.499 53.050 0.184 0.000 0.870 553 N CB -0.120 38.430 38.487 0.105 0.000 0.977 553 N HN 0.439 nan 8.380 nan 0.000 0.434 554 H N -1.509 117.682 119.070 0.203 0.000 2.448 554 H HA 0.045 4.600 4.556 -0.001 0.000 0.292 554 H C 1.656 177.112 175.328 0.214 0.000 1.035 554 H CA 0.984 57.194 56.048 0.270 0.000 1.349 554 H CB -0.262 29.680 29.762 0.300 0.000 1.425 554 H HN 0.228 nan 8.280 nan 0.000 0.539 555 F N 0.808 120.781 119.950 0.038 0.000 2.022 555 F HA -0.195 4.331 4.527 -0.001 0.000 0.293 555 F C 2.378 178.191 175.800 0.021 0.000 1.142 555 F CA 1.973 59.952 58.000 -0.034 0.000 1.177 555 F CB -0.699 38.244 39.000 -0.095 0.000 0.982 555 F HN 0.241 nan 8.300 nan 0.000 0.473 556 H N -0.523 118.630 119.070 0.140 0.000 2.357 556 H HA -0.187 4.369 4.556 -0.000 0.000 0.296 556 H C 2.628 177.936 175.328 -0.033 0.000 1.108 556 H CA 1.597 57.638 56.048 -0.011 0.000 1.273 556 H CB -1.142 28.621 29.762 0.002 0.000 1.367 556 H HN 0.356 nan 8.280 nan 0.000 0.498 557 S N 0.441 116.215 115.700 0.122 0.000 2.359 557 S HA -0.177 4.292 4.470 -0.001 0.000 0.222 557 S C 1.999 176.599 174.600 0.000 0.000 1.038 557 S CA 1.573 59.798 58.200 0.042 0.000 1.051 557 S CB -0.082 63.104 63.200 -0.023 0.000 0.944 557 S HN 0.485 nan 8.310 nan 0.000 0.433 558 N N 0.781 119.425 118.700 -0.093 0.000 2.270 558 N HA -0.082 4.657 4.740 -0.001 0.000 0.181 558 N C 2.024 177.577 175.510 0.071 0.000 1.016 558 N CA 0.838 53.854 53.050 -0.057 0.000 0.870 558 N CB -0.380 37.992 38.487 -0.191 0.000 0.979 558 N HN 0.528 nan 8.380 nan 0.000 0.431 559 R N 1.584 122.071 120.500 -0.022 0.000 2.080 559 R HA -0.050 4.289 4.340 -0.001 0.000 0.236 559 R C 2.201 178.549 176.300 0.081 0.000 1.137 559 R CA 1.161 57.241 56.100 -0.033 0.000 0.943 559 R CB -0.352 29.835 30.300 -0.188 0.000 0.846 559 R HN 0.094 nan 8.270 nan 0.000 0.431 560 I N 0.075 120.697 120.570 0.086 0.000 2.335 560 I HA -0.306 3.863 4.170 -0.001 0.000 0.251 560 I C 2.220 178.394 176.117 0.094 0.000 1.129 560 I CA 1.452 62.806 61.300 0.090 0.000 1.402 560 I CB -0.344 37.700 38.000 0.073 0.000 1.069 560 I HN 0.339 nan 8.210 nan 0.000 0.424 561 Y N 1.546 121.848 120.300 0.003 0.000 2.206 561 Y HA -0.228 4.321 4.550 -0.001 0.000 0.292 561 Y C 2.308 178.199 175.900 -0.015 0.000 1.123 561 Y CA 1.519 59.615 58.100 -0.006 0.000 1.142 561 Y CB -0.096 38.353 38.460 -0.018 0.000 1.006 561 Y HN 0.126 nan 8.280 nan 0.000 0.518 562 D N -0.324 120.228 120.400 0.253 0.000 2.092 562 D HA -0.251 4.388 4.640 -0.001 0.000 0.193 562 D C 1.968 178.166 176.300 -0.170 0.000 0.994 562 D CA 2.041 56.088 54.000 0.078 0.000 0.828 562 D CB -0.681 40.153 40.800 0.056 0.000 0.963 562 D HN 0.451 nan 8.370 nan 0.000 0.450 563 Y N 0.723 120.981 120.300 -0.070 0.000 2.293 563 Y HA -0.156 4.393 4.550 -0.001 0.000 0.291 563 Y C 2.195 178.047 175.900 -0.081 0.000 1.137 563 Y CA 0.986 59.029 58.100 -0.095 0.000 1.202 563 Y CB -0.224 38.154 38.460 -0.137 0.000 0.990 563 Y HN -0.048 nan 8.280 nan 0.000 0.537 564 N N -0.428 118.278 118.700 0.010 0.000 2.453 564 N HA -0.128 4.612 4.740 -0.001 0.000 0.183 564 N C 1.331 176.766 175.510 -0.125 0.000 1.041 564 N CA 1.475 54.487 53.050 -0.062 0.000 0.900 564 N CB -0.027 38.391 38.487 -0.116 0.000 0.961 564 N HN 0.147 nan 8.380 nan 0.000 0.443 565 S N -1.273 114.325 115.700 -0.171 0.000 2.460 565 S HA 0.041 4.511 4.470 -0.001 0.000 0.226 565 S C 1.895 176.455 174.600 -0.067 0.000 1.057 565 S CA 0.325 58.426 58.200 -0.166 0.000 0.948 565 S CB -0.323 62.747 63.200 -0.216 0.000 0.822 565 S HN 0.203 nan 8.310 nan 0.000 0.512 566 V N 2.961 122.852 119.914 -0.038 0.000 2.323 566 V HA -0.055 4.064 4.120 -0.001 0.000 0.244 566 V C 1.885 178.031 176.094 0.088 0.000 1.041 566 V CA 1.418 63.730 62.300 0.021 0.000 1.025 566 V CB -0.542 31.284 31.823 0.005 0.000 0.656 566 V HN 0.480 nan 8.190 nan 0.000 0.451 567 I N -0.051 120.573 120.570 0.091 0.000 2.163 567 I HA -0.241 3.928 4.170 -0.001 0.000 0.243 567 I C 2.707 178.896 176.117 0.120 0.000 1.085 567 I CA 1.999 63.383 61.300 0.140 0.000 1.347 567 I CB -0.563 37.506 38.000 0.115 0.000 1.044 567 I HN 0.281 nan 8.210 nan 0.000 0.408 568 R N 1.129 121.658 120.500 0.049 0.000 2.139 568 R HA -0.210 4.130 4.340 -0.001 0.000 0.243 568 R C 2.053 178.366 176.300 0.021 0.000 1.145 568 R CA 1.561 57.671 56.100 0.017 0.000 0.976 568 R CB -0.647 29.635 30.300 -0.030 0.000 0.866 568 R HN 0.341 nan 8.270 nan 0.000 0.449 569 L N -0.946 120.297 121.223 0.034 0.000 2.095 569 L HA -0.037 4.302 4.340 -0.001 0.000 0.204 569 L C 1.947 178.870 176.870 0.089 0.000 1.080 569 L CA 1.614 56.468 54.840 0.022 0.000 0.759 569 L CB -0.851 41.191 42.059 -0.028 0.000 0.914 569 L HN 0.248 nan 8.230 nan 0.000 0.439 570 Y N 0.114 120.436 120.300 0.036 0.000 2.128 570 Y HA -0.264 4.285 4.550 -0.001 0.000 0.284 570 Y C 2.150 178.068 175.900 0.029 0.000 1.154 570 Y CA 2.169 60.300 58.100 0.052 0.000 1.149 570 Y CB -0.500 37.995 38.460 0.059 0.000 0.976 570 Y HN 0.198 nan 8.280 nan 0.000 0.505 571 L N 0.113 121.308 121.223 -0.047 0.000 1.970 571 L HA -0.265 4.074 4.340 -0.001 0.000 0.212 571 L C 2.587 179.389 176.870 -0.113 0.000 1.071 571 L CA 2.080 56.848 54.840 -0.119 0.000 0.751 571 L CB -0.904 41.156 42.059 0.002 0.000 0.889 571 L HN 0.267 nan 8.230 nan 0.000 0.432 572 E N -0.349 119.820 120.200 -0.053 0.000 2.108 572 E HA -0.309 4.041 4.350 -0.001 0.000 0.203 572 E C 2.288 178.853 176.600 -0.058 0.000 1.022 572 E CA 1.592 57.967 56.400 -0.041 0.000 0.823 572 E CB 0.052 29.736 29.700 -0.027 0.000 0.744 572 E HN 0.405 nan 8.360 nan 0.000 0.456 573 Q N -0.210 119.542 119.800 -0.080 0.000 2.079 573 Q HA -0.152 4.188 4.340 -0.001 0.000 0.200 573 Q C 2.222 178.135 176.000 -0.144 0.000 0.974 573 Q CA 1.053 56.804 55.803 -0.087 0.000 0.840 573 Q CB -0.173 28.531 28.738 -0.057 0.000 0.898 573 Q HN 0.392 nan 8.270 nan 0.000 0.430 574 Q N 0.020 119.663 119.800 -0.261 0.000 2.002 574 Q HA -0.120 4.219 4.340 -0.001 0.000 0.204 574 Q C 2.360 178.277 176.000 -0.138 0.000 0.988 574 Q CA 1.220 56.847 55.803 -0.293 0.000 0.843 574 Q CB -0.757 27.752 28.738 -0.382 0.000 0.908 574 Q HN 0.210 nan 8.270 nan 0.000 0.420 575 V N 1.683 121.565 119.914 -0.054 0.000 2.222 575 V HA -0.363 3.757 4.120 -0.001 0.000 0.252 575 V C 2.462 178.567 176.094 0.018 0.000 1.060 575 V CA 2.471 64.785 62.300 0.024 0.000 1.027 575 V CB -0.877 30.953 31.823 0.011 0.000 0.644 575 V HN 0.472 nan 8.190 nan 0.000 0.448 576 Q N -1.461 118.339 119.800 -0.000 0.000 2.197 576 Q HA -0.261 4.078 4.340 -0.001 0.000 0.207 576 Q C 2.080 178.097 176.000 0.029 0.000 0.984 576 Q CA 2.156 57.965 55.803 0.010 0.000 0.869 576 Q CB -0.337 28.405 28.738 0.007 0.000 0.906 576 Q HN 0.701 nan 8.270 nan 0.000 0.426 577 F N 0.213 120.047 119.950 -0.194 0.000 2.031 577 F HA -0.256 4.270 4.527 -0.001 0.000 0.295 577 F C 1.747 177.434 175.800 -0.188 0.000 1.133 577 F CA 1.567 59.408 58.000 -0.264 0.000 1.188 577 F CB -0.843 37.876 39.000 -0.469 0.000 0.974 577 F HN 0.049 nan 8.300 nan 0.000 0.473 578 Y N 0.015 120.163 120.300 -0.253 0.000 2.224 578 Y HA -0.251 4.299 4.550 -0.001 0.000 0.289 578 Y C 2.563 178.322 175.900 -0.235 0.000 1.146 578 Y CA 1.045 58.935 58.100 -0.351 0.000 1.182 578 Y CB -0.479 37.882 38.460 -0.165 0.000 0.983 578 Y HN 0.148 nan 8.280 nan 0.000 0.524 579 E N 0.121 120.330 120.200 0.015 0.000 2.085 579 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 579 E C 2.077 178.643 176.600 -0.055 0.000 0.994 579 E CA 2.101 58.494 56.400 -0.013 0.000 0.801 579 E CB -0.287 29.413 29.700 -0.000 0.000 0.743 579 E HN 0.274 nan 8.360 nan 0.000 0.453 580 T N 0.484 114.991 114.554 -0.079 0.000 2.737 580 T HA -0.083 4.266 4.350 -0.001 0.000 0.265 580 T C 1.923 176.542 174.700 -0.136 0.000 1.038 580 T CA 1.343 63.392 62.100 -0.085 0.000 1.144 580 T CB -0.264 68.575 68.868 -0.049 0.000 0.866 580 T HN 0.141 nan 8.240 nan 0.000 0.434 581 I N 1.447 121.876 120.570 -0.235 0.000 2.163 581 I HA -0.238 3.931 4.170 -0.001 0.000 0.243 581 I C 2.985 178.990 176.117 -0.187 0.000 1.085 581 I CA 1.257 62.396 61.300 -0.268 0.000 1.347 581 I CB -0.612 37.154 38.000 -0.392 0.000 1.044 581 I HN 0.208 nan 8.210 nan 0.000 0.408 582 A N 0.561 123.298 122.820 -0.139 0.000 1.892 582 A HA -0.318 4.001 4.320 -0.001 0.000 0.218 582 A C 2.202 179.737 177.584 -0.081 0.000 1.188 582 A CA 2.362 54.342 52.037 -0.095 0.000 0.631 582 A CB -0.705 18.256 19.000 -0.065 0.000 0.822 582 A HN 0.448 nan 8.150 nan 0.000 0.447 583 E N 0.210 120.366 120.200 -0.074 0.000 2.153 583 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 583 E C 1.923 178.483 176.600 -0.067 0.000 0.988 583 E CA 1.774 58.140 56.400 -0.057 0.000 0.811 583 E CB -0.206 29.466 29.700 -0.046 0.000 0.746 583 E HN 0.648 nan 8.360 nan 0.000 0.466 584 K N -0.253 120.089 120.400 -0.097 0.000 2.057 584 K HA -0.073 4.247 4.320 -0.001 0.000 0.206 584 K C 2.253 178.783 176.600 -0.117 0.000 1.050 584 K CA 1.184 57.405 56.287 -0.110 0.000 0.935 584 K CB -0.164 32.247 32.500 -0.149 0.000 0.715 584 K HN 0.204 nan 8.250 nan 0.000 0.439 585 L N 0.641 121.782 121.223 -0.136 0.000 1.988 585 L HA -0.147 4.192 4.340 -0.001 0.000 0.207 585 L C 2.691 179.539 176.870 -0.036 0.000 1.071 585 L CA 1.143 55.917 54.840 -0.111 0.000 0.744 585 L CB -0.453 41.541 42.059 -0.109 0.000 0.893 585 L HN 0.168 nan 8.230 nan 0.000 0.433 586 R N -0.058 120.422 120.500 -0.032 0.000 2.244 586 R HA -0.285 4.054 4.340 -0.001 0.000 0.252 586 R C 2.148 178.453 176.300 0.007 0.000 1.177 586 R CA 1.812 57.908 56.100 -0.006 0.000 1.004 586 R CB -0.060 30.230 30.300 -0.016 0.000 0.873 586 R HN 0.368 nan 8.270 nan 0.000 0.469 587 Q N -0.566 119.230 119.800 -0.007 0.000 2.061 587 Q HA 0.075 4.414 4.340 -0.001 0.000 0.195 587 Q C 2.009 178.019 176.000 0.017 0.000 0.967 587 Q CA 1.653 57.456 55.803 -0.001 0.000 0.829 587 Q CB -0.035 28.692 28.738 -0.019 0.000 0.900 587 Q HN 0.452 nan 8.270 nan 0.000 0.450 588 A N 0.206 123.038 122.820 0.019 0.000 2.019 588 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 588 A C 1.903 179.568 177.584 0.135 0.000 1.164 588 A CA 1.123 53.190 52.037 0.050 0.000 0.644 588 A CB -0.646 18.388 19.000 0.056 0.000 0.805 588 A HN 0.429 nan 8.150 nan 0.000 0.449 589 L N 0.273 121.582 121.223 0.143 0.000 1.976 589 L HA -0.055 4.284 4.340 -0.001 0.000 0.209 589 L C 1.864 178.879 176.870 0.242 0.000 1.071 589 L CA 2.510 57.478 54.840 0.214 0.000 0.746 589 L CB -0.891 41.233 42.059 0.109 0.000 0.890 589 L HN 0.219 nan 8.230 nan 0.000 0.432 590 S N -0.296 115.480 115.700 0.126 0.000 3.077 590 S HA -0.054 4.415 4.470 -0.001 0.000 0.244 590 S C 1.475 176.119 174.600 0.073 0.000 1.013 590 S CA 0.521 58.779 58.200 0.097 0.000 1.121 590 S CB -0.686 62.543 63.200 0.050 0.000 0.847 590 S HN 0.397 nan 8.310 nan 0.000 0.514 591 R N 0.497 121.044 120.500 0.078 0.000 2.469 591 R HA 0.227 4.566 4.340 -0.001 0.000 0.250 591 R C -0.584 175.560 176.300 -0.260 0.000 0.909 591 R CA -0.432 55.613 56.100 -0.091 0.000 1.050 591 R CB -0.201 29.996 30.300 -0.170 0.000 1.256 591 R HN 0.213 nan 8.270 nan 0.000 0.550 592 F N 2.161 122.128 119.950 0.028 0.000 1.934 592 F HA -0.097 4.429 4.527 -0.001 0.000 0.474 592 F C -2.204 173.610 175.800 0.022 0.000 0.816 592 F CA -1.313 56.702 58.000 0.025 0.000 0.999 592 F CB -1.221 37.797 39.000 0.030 0.000 0.776 592 F HN 0.055 nan 8.300 nan 0.000 0.504 593 P HA 0.390 nan 4.420 nan 0.000 0.305 593 P C 0.591 177.993 177.300 0.170 0.000 1.387 593 P CA -0.587 62.604 63.100 0.151 0.000 0.903 593 P CB 2.213 33.967 31.700 0.091 0.000 0.979 594 V N 1.756 121.740 119.914 0.116 0.000 1.624 594 V HA -0.378 3.742 4.120 -0.001 0.000 0.028 594 V C 0.848 176.980 176.094 0.063 0.000 0.473 594 V CA 2.675 65.018 62.300 0.072 0.000 1.503 594 V CB -1.569 30.284 31.823 0.049 0.000 1.771 594 V HN 0.944 nan 8.190 nan 0.000 0.743 595 M N 0.000 119.650 119.600 0.083 0.000 2.572 595 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 595 M CA 0.000 55.342 55.300 0.070 0.000 0.988 595 M CB 0.000 32.629 32.600 0.048 0.000 1.302 595 M HN 0.000 nan 8.290 nan 0.000 0.411