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 2wfd_1_B DATA FIRST_RESID 258 DATA SEQUENCE AXGPQEYTLL KLKVLEPYPS KLSGLKGKNI FLVAATLRPE TXFGQTNCWV DATA SEQUENCE RPDXKYIGFE TVNGDIFICT QKAARNXSYQ GFTKDNGVVP VVKELXGEEI DATA SEQUENCE LGASLSAPLT SYKVIYVLPX LTIKEDKGTG VVTSVPSDSP DDIAALRDLK DATA SEQUENCE KKQALRAKYG IRDDXVLPFE PVPVIEIPGF GNLSAVTICD ELKIQSQNDR DATA SEQUENCE EKLAEAKEKI YLKGFYEGIX LVDGFKGQKV QDVKKTIQKK XIDAGDALIY DATA SEQUENCE XE 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 258 A HA 0.000 nan 4.320 nan 0.000 0.244 258 A C 0.000 177.566 177.584 -0.029 0.000 1.274 258 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 258 A CB 0.000 18.986 19.000 -0.024 0.000 0.831 261 P HA 0.642 nan 4.420 nan 0.000 0.286 261 P C -0.920 176.336 177.300 -0.074 0.000 1.292 261 P CA -0.686 62.378 63.100 -0.061 0.000 0.842 261 P CB 1.771 33.422 31.700 -0.081 0.000 1.207 262 Q N -0.061 119.694 119.800 -0.075 0.000 2.227 262 Q HA 0.180 4.519 4.340 -0.001 0.000 0.245 262 Q C -0.257 175.615 176.000 -0.213 0.000 0.926 262 Q CA -0.556 55.139 55.803 -0.179 0.000 0.895 262 Q CB 1.041 29.602 28.738 -0.296 0.000 1.230 262 Q HN 0.427 nan 8.270 nan 0.000 0.450 263 E N 2.932 122.976 120.200 -0.259 0.000 2.180 263 E HA 0.114 4.464 4.350 -0.001 0.000 0.283 263 E C -1.462 174.959 176.600 -0.298 0.000 1.061 263 E CA -0.083 56.209 56.400 -0.180 0.000 0.861 263 E CB 0.383 30.015 29.700 -0.113 0.000 1.056 263 E HN 0.503 nan 8.360 nan 0.000 0.407 264 Y N 1.235 121.535 120.300 -0.000 0.000 2.528 264 Y HA 0.263 4.812 4.550 -0.001 0.000 0.335 264 Y C 0.442 176.398 175.900 0.094 0.000 1.093 264 Y CA -0.798 57.335 58.100 0.055 0.000 1.134 264 Y CB 2.030 40.566 38.460 0.127 0.000 1.253 264 Y HN 0.244 nan 8.280 nan 0.000 0.478 265 T N 3.367 118.068 114.554 0.246 0.000 2.744 265 T HA 0.335 4.684 4.350 -0.001 0.000 0.291 265 T C -1.039 173.745 174.700 0.141 0.000 0.957 265 T CA -0.456 61.736 62.100 0.153 0.000 1.002 265 T CB 0.450 69.363 68.868 0.076 0.000 0.919 265 T HN 0.292 nan 8.240 nan 0.000 0.468 266 L N 5.424 126.712 121.223 0.109 0.000 2.264 266 L HA 0.468 4.807 4.340 -0.001 0.000 0.287 266 L C -0.841 175.975 176.870 -0.090 0.000 1.039 266 L CA -0.576 54.261 54.840 -0.005 0.000 0.829 266 L CB 0.090 42.140 42.059 -0.015 0.000 1.211 266 L HN 0.474 nan 8.230 nan 0.000 0.427 267 L N 4.859 126.023 121.223 -0.098 0.000 2.439 267 L HA 0.273 4.613 4.340 -0.001 0.000 0.269 267 L C 0.380 177.141 176.870 -0.182 0.000 1.179 267 L CA 0.414 55.183 54.840 -0.118 0.000 0.828 267 L CB 0.312 42.322 42.059 -0.083 0.000 1.106 267 L HN 0.468 nan 8.230 nan 0.000 0.467 268 K N 4.268 124.557 120.400 -0.185 0.000 2.334 268 K HA 0.446 4.766 4.320 -0.001 0.000 0.265 268 K C -1.236 175.395 176.600 0.051 0.000 1.039 268 K CA -0.350 55.820 56.287 -0.195 0.000 0.920 268 K CB 0.824 33.010 32.500 -0.523 0.000 1.160 268 K HN 0.429 nan 8.250 nan 0.000 0.451 269 L N 3.614 124.905 121.223 0.114 0.000 2.255 269 L HA 0.331 4.670 4.340 -0.001 0.000 0.289 269 L C 0.184 177.162 176.870 0.181 0.000 1.046 269 L CA -0.632 54.269 54.840 0.102 0.000 0.816 269 L CB 0.696 42.745 42.059 -0.016 0.000 1.197 269 L HN 0.407 nan 8.230 nan 0.000 0.427 270 K N 2.928 123.416 120.400 0.146 0.000 2.276 270 K HA 0.319 4.638 4.320 -0.001 0.000 0.285 270 K C -0.573 175.913 176.600 -0.190 0.000 1.062 270 K CA -0.576 55.633 56.287 -0.129 0.000 0.918 270 K CB 1.176 33.605 32.500 -0.118 0.000 1.055 270 K HN 0.330 nan 8.250 nan 0.000 0.477 271 V N 6.645 126.382 119.914 -0.296 0.000 2.479 271 V HA 0.059 4.178 4.120 -0.001 0.000 0.281 271 V C 0.371 176.399 176.094 -0.111 0.000 1.031 271 V CA -0.056 62.090 62.300 -0.256 0.000 1.038 271 V CB 0.287 31.846 31.823 -0.440 0.000 0.981 271 V HN 0.684 nan 8.190 nan 0.000 0.478 272 L N 3.502 124.724 121.223 -0.003 0.000 2.334 272 L HA 0.504 4.843 4.340 -0.001 0.000 0.275 272 L C 0.299 177.307 176.870 0.230 0.000 1.036 272 L CA -0.746 54.149 54.840 0.093 0.000 0.807 272 L CB 1.641 43.697 42.059 -0.006 0.000 1.231 272 L HN 0.554 nan 8.230 nan 0.000 0.438 273 E N 3.798 124.075 120.200 0.128 0.000 2.384 273 E HA 0.132 4.482 4.350 -0.001 0.000 0.266 273 E C -2.229 174.382 176.600 0.019 0.000 1.012 273 E CA -1.087 55.293 56.400 -0.034 0.000 0.901 273 E CB 0.530 30.097 29.700 -0.223 0.000 0.967 273 E HN 0.147 nan 8.360 nan 0.000 0.435 274 P HA 0.110 nan 4.420 nan 0.000 0.287 274 P C -1.065 176.333 177.300 0.163 0.000 1.294 274 P CA -0.341 62.780 63.100 0.035 0.000 0.776 274 P CB 0.213 31.936 31.700 0.039 0.000 0.889 275 Y N 4.076 124.361 120.300 -0.025 0.000 2.457 275 Y HA 0.151 4.700 4.550 -0.001 0.000 0.341 275 Y C -1.102 174.788 175.900 -0.016 0.000 1.240 275 Y CA -2.572 55.510 58.100 -0.031 0.000 1.437 275 Y CB -0.947 37.489 38.460 -0.040 0.000 1.328 275 Y HN 0.379 nan 8.280 nan 0.000 0.588 276 P HA 0.055 nan 4.420 nan 0.000 0.274 276 P C 0.511 177.853 177.300 0.070 0.000 1.246 276 P CA -0.097 63.045 63.100 0.069 0.000 0.795 276 P CB 0.794 32.505 31.700 0.018 0.000 1.006 277 S N 0.391 116.121 115.700 0.050 0.000 2.423 277 S HA -0.104 4.366 4.470 -0.001 0.000 0.231 277 S C 1.439 176.062 174.600 0.039 0.000 1.014 277 S CA 0.688 58.916 58.200 0.046 0.000 0.965 277 S CB -0.542 62.678 63.200 0.035 0.000 0.785 277 S HN 0.303 nan 8.310 nan 0.000 0.495 278 K N 1.163 121.579 120.400 0.027 0.000 2.365 278 K HA 0.227 4.546 4.320 -0.001 0.000 0.199 278 K C 1.367 177.978 176.600 0.018 0.000 1.045 278 K CA 0.502 56.801 56.287 0.021 0.000 0.962 278 K CB -0.326 32.183 32.500 0.014 0.000 0.759 278 K HN 0.497 nan 8.250 nan 0.000 0.469 279 L N 1.307 122.541 121.223 0.018 0.000 2.653 279 L HA 0.047 4.386 4.340 -0.001 0.000 0.231 279 L C 1.843 178.776 176.870 0.105 0.000 1.153 279 L CA -0.014 54.834 54.840 0.013 0.000 0.933 279 L CB -0.229 41.770 42.059 -0.099 0.000 1.175 279 L HN 0.056 nan 8.230 nan 0.000 0.473 280 S N -0.039 115.718 115.700 0.096 0.000 2.382 280 S HA -0.146 4.324 4.470 -0.001 0.000 0.228 280 S C 2.005 176.651 174.600 0.078 0.000 1.027 280 S CA 1.194 59.453 58.200 0.099 0.000 0.991 280 S CB -0.713 62.521 63.200 0.056 0.000 0.823 280 S HN 0.459 nan 8.310 nan 0.000 0.469 281 G N 0.964 109.798 108.800 0.056 0.000 2.598 281 G HA2 0.150 4.109 3.960 -0.001 0.000 0.215 281 G HA3 0.150 4.109 3.960 -0.001 0.000 0.215 281 G C 1.159 176.087 174.900 0.046 0.000 1.131 281 G CA 0.360 45.484 45.100 0.040 0.000 0.785 281 G HN 0.548 nan 8.290 nan 0.000 0.539 282 L N -0.174 121.091 121.223 0.070 0.000 2.628 282 L HA 0.248 4.587 4.340 -0.001 0.000 0.229 282 L C 1.009 177.973 176.870 0.156 0.000 1.137 282 L CA -0.263 54.621 54.840 0.073 0.000 0.909 282 L CB 0.191 42.267 42.059 0.028 0.000 1.137 282 L HN -0.028 nan 8.230 nan 0.000 0.470 283 K N 0.650 121.150 120.400 0.166 0.000 2.527 283 K HA 0.115 4.435 4.320 -0.001 0.000 0.278 283 K C 1.226 177.843 176.600 0.029 0.000 0.981 283 K CA 1.043 57.381 56.287 0.086 0.000 1.009 283 K CB 0.435 32.901 32.500 -0.056 0.000 0.895 283 K HN 0.266 nan 8.250 nan 0.000 0.493 284 G N 2.471 111.260 108.800 -0.017 0.000 2.336 284 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.233 284 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.233 284 G C 0.000 174.910 174.900 0.015 0.000 1.053 284 G CA 0.025 45.115 45.100 -0.017 0.000 0.625 284 G HN 0.534 nan 8.290 nan 0.000 0.511 285 K N 1.110 121.539 120.400 0.048 0.000 2.098 285 K HA 0.400 4.720 4.320 -0.001 0.000 0.257 285 K C -0.118 176.486 176.600 0.007 0.000 0.999 285 K CA -0.637 55.661 56.287 0.018 0.000 0.924 285 K CB 0.412 32.913 32.500 0.000 0.000 1.028 285 K HN 0.193 nan 8.250 nan 0.000 0.466 286 N N 2.638 121.307 118.700 -0.052 0.000 2.411 286 N HA 0.167 4.906 4.740 -0.001 0.000 0.259 286 N C -0.632 174.711 175.510 -0.277 0.000 1.103 286 N CA 0.175 53.129 53.050 -0.161 0.000 0.954 286 N CB 0.554 39.005 38.487 -0.061 0.000 1.085 286 N HN 0.323 nan 8.380 nan 0.000 0.485 287 I N 2.617 122.906 120.570 -0.468 0.000 2.474 287 I HA 0.443 4.612 4.170 -0.001 0.000 0.294 287 I C -0.759 174.976 176.117 -0.636 0.000 1.005 287 I CA -0.718 60.333 61.300 -0.416 0.000 1.113 287 I CB 1.053 38.804 38.000 -0.415 0.000 1.289 287 I HN 0.200 nan 8.210 nan 0.000 0.436 288 F N 5.311 125.256 119.950 -0.008 0.000 2.539 288 F HA 0.472 4.998 4.527 -0.001 0.000 0.318 288 F C -0.062 175.734 175.800 -0.007 0.000 1.135 288 F CA -0.629 57.384 58.000 0.022 0.000 0.915 288 F CB 1.476 40.560 39.000 0.140 0.000 1.176 288 F HN 0.126 nan 8.300 nan 0.000 0.440 289 L N 3.205 124.475 121.223 0.078 0.000 2.452 289 L HA 0.507 4.846 4.340 -0.001 0.000 0.267 289 L C -0.351 176.505 176.870 -0.024 0.000 1.188 289 L CA -0.648 54.194 54.840 0.003 0.000 0.821 289 L CB 1.149 43.170 42.059 -0.063 0.000 1.102 289 L HN 0.398 nan 8.230 nan 0.000 0.470 290 V N 1.935 121.794 119.914 -0.092 0.000 2.612 290 V HA 0.767 4.886 4.120 -0.001 0.000 0.301 290 V C -0.708 175.283 176.094 -0.171 0.000 1.059 290 V CA -0.205 61.960 62.300 -0.225 0.000 0.886 290 V CB 1.776 33.313 31.823 -0.478 0.000 1.007 290 V HN 0.892 nan 8.190 nan 0.000 0.426 291 A N 4.977 127.702 122.820 -0.157 0.000 2.449 291 A HA 1.001 5.320 4.320 -0.001 0.000 0.302 291 A C -0.414 177.115 177.584 -0.092 0.000 1.048 291 A CA -0.063 51.912 52.037 -0.103 0.000 0.708 291 A CB 1.936 20.906 19.000 -0.049 0.000 1.274 291 A HN 1.608 nan 8.150 nan 0.000 0.410 292 A N 0.676 123.451 122.820 -0.076 0.000 2.295 292 A HA 0.912 5.231 4.320 -0.001 0.000 0.318 292 A C 0.074 177.689 177.584 0.053 0.000 1.134 292 A CA -0.190 51.839 52.037 -0.013 0.000 0.827 292 A CB 1.246 20.194 19.000 -0.087 0.000 1.136 292 A HN 1.429 nan 8.150 nan 0.000 0.493 293 T N 0.457 115.102 114.554 0.152 0.000 2.853 293 T HA 0.462 4.811 4.350 -0.001 0.000 0.311 293 T C -0.026 174.792 174.700 0.197 0.000 1.307 293 T CA -0.498 61.696 62.100 0.156 0.000 1.019 293 T CB 0.768 69.681 68.868 0.074 0.000 1.264 293 T HN 0.446 nan 8.240 nan 0.000 0.497 294 L N 1.888 123.176 121.223 0.107 0.000 2.640 294 L HA 0.418 4.757 4.340 -0.001 0.000 0.230 294 L C 1.074 177.928 176.870 -0.027 0.000 1.123 294 L CA 0.168 55.003 54.840 -0.008 0.000 0.900 294 L CB 0.130 42.130 42.059 -0.097 0.000 1.146 294 L HN 0.339 nan 8.230 nan 0.000 0.484 295 R N 0.690 121.193 120.500 0.005 0.000 2.681 295 R HA 0.204 4.543 4.340 -0.001 0.000 0.277 295 R C -1.958 174.370 176.300 0.047 0.000 1.563 295 R CA -1.073 55.045 56.100 0.031 0.000 1.673 295 R CB 0.884 31.191 30.300 0.012 0.000 1.258 295 R HN -0.073 nan 8.270 nan 0.000 0.650 296 P HA -0.154 nan 4.420 nan 0.000 0.229 296 P C 1.041 178.351 177.300 0.015 0.000 1.160 296 P CA 0.946 64.053 63.100 0.012 0.000 0.777 296 P CB 0.402 32.102 31.700 0.001 0.000 0.814 297 E N 1.271 121.504 120.200 0.054 0.000 2.153 297 E HA -0.098 4.252 4.350 -0.001 0.000 0.194 297 E C 0.852 177.561 176.600 0.183 0.000 0.988 297 E CA 1.074 57.532 56.400 0.096 0.000 0.811 297 E CB -1.637 28.097 29.700 0.057 0.000 0.746 297 E HN 0.289 nan 8.360 nan 0.000 0.466 301 G N 1.466 110.430 108.800 0.275 0.000 4.433 301 G HA2 0.300 4.259 3.960 -0.001 0.000 0.304 301 G HA3 0.300 4.259 3.960 -0.001 0.000 0.304 301 G C -0.207 174.816 174.900 0.205 0.000 1.254 301 G CA -0.063 45.185 45.100 0.247 0.000 0.999 301 G HN 0.058 nan 8.290 nan 0.000 0.576 302 Q N 0.114 120.012 119.800 0.164 0.000 2.352 302 Q HA 0.282 4.622 4.340 -0.001 0.000 0.260 302 Q C 1.203 177.229 176.000 0.044 0.000 0.976 302 Q CA 0.469 56.313 55.803 0.068 0.000 0.881 302 Q CB 1.257 30.000 28.738 0.009 0.000 1.235 302 Q HN 0.380 nan 8.270 nan 0.000 0.419 303 T N -1.897 112.581 114.554 -0.127 0.000 2.955 303 T HA 0.104 4.453 4.350 -0.001 0.000 0.251 303 T C 0.432 174.743 174.700 -0.649 0.000 1.002 303 T CA 0.017 61.896 62.100 -0.368 0.000 0.970 303 T CB 0.285 69.008 68.868 -0.242 0.000 1.091 303 T HN 0.731 nan 8.240 nan 0.000 0.495 304 N N -0.753 117.627 118.700 -0.534 0.000 3.427 304 N HA 0.281 5.020 4.740 -0.001 0.000 0.313 304 N C -1.770 173.371 175.510 -0.614 0.000 1.491 304 N CA -0.499 52.160 53.050 -0.652 0.000 0.870 304 N CB 1.071 39.061 38.487 -0.827 0.000 1.763 304 N HN 0.181 nan 8.380 nan 0.000 0.502 305 C N -1.480 117.402 119.300 -0.696 0.000 2.822 305 C HA 0.800 5.259 4.460 -0.001 0.000 0.341 305 C C -1.264 173.244 174.990 -0.803 0.000 1.301 305 C CA -0.362 58.312 59.018 -0.574 0.000 1.706 305 C CB 1.101 28.654 27.740 -0.312 0.000 2.178 305 C HN 0.714 nan 8.230 nan 0.000 0.481 306 W N 0.741 121.997 121.300 -0.073 0.000 2.819 306 W HA 0.745 5.405 4.660 -0.001 0.000 0.337 306 W C -0.773 175.710 176.519 -0.060 0.000 1.077 306 W CA -0.581 56.725 57.345 -0.066 0.000 1.226 306 W CB 1.502 30.939 29.460 -0.039 0.000 1.419 306 W HN 0.309 nan 8.180 nan 0.000 0.502 307 V N 2.288 122.327 119.914 0.207 0.000 3.120 307 V HA 0.504 4.624 4.120 -0.001 0.000 0.303 307 V C -0.983 175.169 176.094 0.097 0.000 1.238 307 V CA -1.337 61.012 62.300 0.082 0.000 1.008 307 V CB 2.549 34.275 31.823 -0.162 0.000 1.064 307 V HN 0.532 nan 8.190 nan 0.000 0.434 308 R N 3.452 124.065 120.500 0.188 0.000 2.360 308 R HA 0.417 4.756 4.340 -0.001 0.000 0.318 308 R C -2.023 174.351 176.300 0.122 0.000 0.950 308 R CA -1.706 54.464 56.100 0.117 0.000 0.837 308 R CB 2.098 32.470 30.300 0.120 0.000 1.165 308 R HN 0.413 nan 8.270 nan 0.000 0.458 309 P HA -0.189 nan 4.420 nan 0.000 0.216 309 P C -0.578 176.782 177.300 0.100 0.000 1.154 309 P CA 1.438 64.553 63.100 0.025 0.000 0.865 309 P CB 0.163 31.862 31.700 -0.001 0.000 0.789 313 Y N 1.176 121.490 120.300 0.022 0.000 2.675 313 Y HA 0.745 5.295 4.550 -0.001 0.000 0.328 313 Y C -0.266 175.663 175.900 0.048 0.000 1.092 313 Y CA -1.119 57.001 58.100 0.034 0.000 1.190 313 Y CB 1.194 39.671 38.460 0.028 0.000 1.350 313 Y HN 0.415 nan 8.280 nan 0.000 0.525 314 I N -0.290 120.435 120.570 0.259 0.000 2.827 314 I HA 0.592 4.762 4.170 -0.001 0.000 0.298 314 I C -0.434 175.826 176.117 0.239 0.000 1.235 314 I CA -0.433 60.987 61.300 0.201 0.000 1.021 314 I CB 2.407 40.504 38.000 0.161 0.000 1.259 314 I HN 0.636 nan 8.210 nan 0.000 0.427 315 G N 4.784 113.694 108.800 0.183 0.000 2.356 315 G HA2 0.676 4.635 3.960 -0.001 0.000 0.322 315 G HA3 0.676 4.635 3.960 -0.001 0.000 0.322 315 G C -1.356 173.682 174.900 0.231 0.000 1.125 315 G CA -0.347 44.840 45.100 0.146 0.000 0.885 315 G HN 0.546 nan 8.290 nan 0.000 0.467 316 F N 0.072 120.057 119.950 0.059 0.000 2.631 316 F HA 0.702 5.228 4.527 -0.001 0.000 0.308 316 F C -0.429 175.365 175.800 -0.010 0.000 1.097 316 F CA -1.522 56.496 58.000 0.030 0.000 0.952 316 F CB 1.475 40.503 39.000 0.047 0.000 1.307 316 F HN 0.636 nan 8.300 nan 0.000 0.450 317 E N 1.088 121.320 120.200 0.054 0.000 2.216 317 E HA 0.526 4.875 4.350 -0.001 0.000 0.279 317 E C -0.495 176.064 176.600 -0.068 0.000 0.997 317 E CA -0.693 55.635 56.400 -0.120 0.000 0.817 317 E CB 1.730 31.401 29.700 -0.049 0.000 1.096 317 E HN 0.820 nan 8.360 nan 0.000 0.393 318 T N -0.508 113.875 114.554 -0.286 0.000 2.849 318 T HA 0.128 4.477 4.350 -0.001 0.000 0.276 318 T C 1.334 175.971 174.700 -0.105 0.000 0.971 318 T CA -0.559 61.410 62.100 -0.219 0.000 0.949 318 T CB 1.048 69.556 68.868 -0.599 0.000 1.093 318 T HN 0.293 nan 8.240 nan 0.000 0.545 319 V N 2.250 122.130 119.914 -0.056 0.000 2.324 319 V HA -0.185 3.934 4.120 -0.001 0.000 0.250 319 V C 2.460 178.521 176.094 -0.056 0.000 1.060 319 V CA 2.386 64.670 62.300 -0.027 0.000 1.042 319 V CB -1.070 30.748 31.823 -0.008 0.000 0.650 319 V HN 1.023 nan 8.190 nan 0.000 0.450 320 N N -0.505 118.135 118.700 -0.100 0.000 2.235 320 N HA 0.169 4.908 4.740 -0.001 0.000 0.209 320 N C 1.258 176.717 175.510 -0.085 0.000 1.122 320 N CA 1.064 54.066 53.050 -0.081 0.000 0.845 320 N CB 0.984 39.422 38.487 -0.082 0.000 1.004 320 N HN 0.498 nan 8.380 nan 0.000 0.499 321 G N 0.261 108.996 108.800 -0.109 0.000 2.268 321 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.240 321 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.240 321 G C -0.312 174.514 174.900 -0.123 0.000 1.010 321 G CA 0.184 45.228 45.100 -0.094 0.000 0.618 321 G HN 0.470 nan 8.290 nan 0.000 0.516 322 D N 0.997 121.312 120.400 -0.142 0.000 2.478 322 D HA 0.381 5.020 4.640 -0.001 0.000 0.234 322 D C 1.013 177.120 176.300 -0.321 0.000 1.154 322 D CA 0.995 54.915 54.000 -0.132 0.000 0.874 322 D CB 0.745 41.498 40.800 -0.078 0.000 1.198 322 D HN 0.937 nan 8.370 nan 0.000 0.455 323 I N -0.791 119.631 120.570 -0.247 0.000 2.436 323 I HA 0.433 4.603 4.170 -0.001 0.000 0.289 323 I C -1.146 174.821 176.117 -0.251 0.000 1.010 323 I CA -0.820 60.265 61.300 -0.360 0.000 1.098 323 I CB 1.029 38.904 38.000 -0.208 0.000 1.266 323 I HN -0.099 nan 8.210 nan 0.000 0.434 324 F N 6.380 126.047 119.950 -0.471 0.000 2.377 324 F HA 0.599 5.125 4.527 -0.001 0.000 0.328 324 F C 0.279 175.947 175.800 -0.219 0.000 1.094 324 F CA -1.234 56.560 58.000 -0.344 0.000 1.093 324 F CB 1.414 40.141 39.000 -0.455 0.000 1.214 324 F HN 0.327 nan 8.300 nan 0.000 0.518 325 I N 2.914 123.582 120.570 0.163 0.000 2.406 325 I HA 0.562 4.731 4.170 -0.001 0.000 0.290 325 I C -0.507 175.728 176.117 0.197 0.000 0.999 325 I CA -0.347 61.044 61.300 0.153 0.000 1.124 325 I CB 1.223 39.252 38.000 0.048 0.000 1.289 325 I HN 0.760 nan 8.210 nan 0.000 0.441 326 C N 1.262 120.743 119.300 0.302 0.000 3.253 326 C HA 0.507 4.967 4.460 -0.001 0.000 0.361 326 C C 0.085 175.214 174.990 0.231 0.000 1.498 326 C CA -0.832 58.359 59.018 0.288 0.000 1.163 326 C CB 0.971 28.809 27.740 0.164 0.000 1.687 326 C HN 0.678 nan 8.230 nan 0.000 0.430 327 T N 0.701 115.277 114.554 0.036 0.000 2.856 327 T HA 0.185 4.534 4.350 -0.001 0.000 0.306 327 T C 0.887 175.569 174.700 -0.031 0.000 1.062 327 T CA 0.268 62.307 62.100 -0.101 0.000 1.083 327 T CB 0.762 69.527 68.868 -0.171 0.000 0.984 327 T HN 0.852 nan 8.240 nan 0.000 0.542 328 Q N 0.721 120.489 119.800 -0.053 0.000 2.167 328 Q HA -0.119 4.221 4.340 -0.001 0.000 0.202 328 Q C 2.250 178.198 176.000 -0.086 0.000 0.970 328 Q CA 1.268 57.033 55.803 -0.062 0.000 0.855 328 Q CB -0.049 28.660 28.738 -0.048 0.000 0.911 328 Q HN 0.679 nan 8.270 nan 0.000 0.438 329 K N -0.255 120.103 120.400 -0.069 0.000 2.057 329 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 329 K C 1.840 178.418 176.600 -0.037 0.000 1.049 329 K CA 1.287 57.543 56.287 -0.051 0.000 0.931 329 K CB -0.190 32.282 32.500 -0.047 0.000 0.714 329 K HN 0.228 nan 8.250 nan 0.000 0.440 330 A N 0.899 123.698 122.820 -0.036 0.000 1.898 330 A HA -0.025 4.294 4.320 -0.001 0.000 0.216 330 A C 2.342 179.901 177.584 -0.040 0.000 1.181 330 A CA 1.626 53.660 52.037 -0.006 0.000 0.620 330 A CB -0.841 18.138 19.000 -0.035 0.000 0.819 330 A HN 0.481 nan 8.150 nan 0.000 0.442 331 A N 0.187 122.933 122.820 -0.123 0.000 1.883 331 A HA -0.197 4.122 4.320 -0.001 0.000 0.217 331 A C 2.164 179.525 177.584 -0.371 0.000 1.186 331 A CA 2.333 54.129 52.037 -0.402 0.000 0.624 331 A CB -0.540 18.004 19.000 -0.761 0.000 0.822 331 A HN 0.497 nan 8.150 nan 0.000 0.444 332 R N 0.876 121.223 120.500 -0.255 0.000 2.115 332 R HA -0.172 4.167 4.340 -0.001 0.000 0.239 332 R C 1.204 177.436 176.300 -0.114 0.000 1.133 332 R CA 1.819 57.799 56.100 -0.200 0.000 0.935 332 R CB -1.196 29.058 30.300 -0.077 0.000 0.853 332 R HN 0.610 nan 8.270 nan 0.000 0.433 336 Y N 3.788 124.066 120.300 -0.037 0.000 2.462 336 Y HA 0.418 4.967 4.550 -0.001 0.000 0.293 336 Y C 1.513 177.399 175.900 -0.023 0.000 1.195 336 Y CA 0.480 58.563 58.100 -0.027 0.000 1.276 336 Y CB 0.081 38.515 38.460 -0.045 0.000 1.082 336 Y HN 0.717 nan 8.280 nan 0.000 0.514 337 Q N -1.895 117.960 119.800 0.092 0.000 2.139 337 Q HA 0.436 4.775 4.340 -0.001 0.000 0.301 337 Q C 0.842 176.981 176.000 0.231 0.000 0.874 337 Q CA 0.140 55.999 55.803 0.094 0.000 1.116 337 Q CB 0.573 29.305 28.738 -0.009 0.000 1.278 337 Q HN 0.235 nan 8.270 nan 0.000 0.426 338 G N 0.546 109.490 108.800 0.240 0.000 2.175 338 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.244 338 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.244 338 G C 0.251 175.379 174.900 0.380 0.000 0.982 338 G CA 0.214 45.478 45.100 0.273 0.000 0.641 338 G HN 0.353 nan 8.290 nan 0.000 0.527 339 F N 2.285 122.318 119.950 0.138 0.000 2.234 339 F HA 0.172 4.699 4.527 -0.001 0.000 0.299 339 F C 2.174 178.065 175.800 0.151 0.000 1.087 339 F CA 1.556 59.670 58.000 0.190 0.000 1.340 339 F CB -0.529 38.659 39.000 0.313 0.000 1.031 339 F HN 0.393 nan 8.300 nan 0.000 0.500 340 T N -3.321 111.417 114.554 0.306 0.000 2.918 340 T HA 0.293 4.643 4.350 -0.001 0.000 0.286 340 T C 0.998 175.761 174.700 0.105 0.000 1.026 340 T CA -0.816 61.398 62.100 0.192 0.000 1.031 340 T CB 2.511 71.470 68.868 0.153 0.000 1.046 340 T HN 0.028 nan 8.240 nan 0.000 0.479 341 K N 0.666 121.108 120.400 0.069 0.000 2.074 341 K HA -0.113 4.207 4.320 -0.001 0.000 0.209 341 K C -0.378 176.245 176.600 0.039 0.000 1.048 341 K CA 1.625 57.938 56.287 0.043 0.000 0.926 341 K CB -0.156 32.361 32.500 0.028 0.000 0.713 341 K HN 0.738 nan 8.250 nan 0.000 0.444 342 D N -0.106 120.312 120.400 0.030 0.000 2.481 342 D HA 0.125 4.764 4.640 -0.001 0.000 0.244 342 D C -1.213 175.088 176.300 0.001 0.000 1.057 342 D CA -0.609 53.402 54.000 0.019 0.000 0.848 342 D CB 1.174 41.980 40.800 0.011 0.000 1.388 342 D HN 0.123 nan 8.370 nan 0.000 0.475 343 N N 1.291 120.000 118.700 0.015 0.000 2.447 343 N HA 0.154 4.893 4.740 -0.001 0.000 0.263 343 N C 0.770 176.232 175.510 -0.080 0.000 1.226 343 N CA 0.854 53.908 53.050 0.007 0.000 0.906 343 N CB 0.470 39.011 38.487 0.089 0.000 1.060 343 N HN 0.717 nan 8.380 nan 0.000 0.468 344 G N 2.368 110.955 108.800 -0.355 0.000 2.160 344 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.251 344 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.251 344 G C -0.389 174.319 174.900 -0.320 0.000 1.008 344 G CA 0.270 44.975 45.100 -0.657 0.000 0.724 344 G HN 0.537 nan 8.290 nan 0.000 0.514 345 V N 0.278 120.061 119.914 -0.218 0.000 2.419 345 V HA 0.503 4.622 4.120 -0.001 0.000 0.287 345 V C 0.185 176.213 176.094 -0.111 0.000 1.017 345 V CA -0.833 61.395 62.300 -0.120 0.000 0.844 345 V CB 1.978 33.769 31.823 -0.052 0.000 1.011 345 V HN 0.270 nan 8.190 nan 0.000 0.429 346 V N 7.069 126.904 119.914 -0.132 0.000 2.288 346 V HA 0.310 4.429 4.120 -0.001 0.000 0.266 346 V C -2.183 173.899 176.094 -0.020 0.000 1.048 346 V CA -1.627 60.589 62.300 -0.140 0.000 0.842 346 V CB 1.176 32.834 31.823 -0.275 0.000 1.064 346 V HN 0.738 nan 8.190 nan 0.000 0.472 347 P HA 0.174 nan 4.420 nan 0.000 0.273 347 P C -0.263 177.115 177.300 0.130 0.000 1.319 347 P CA 0.009 63.157 63.100 0.078 0.000 0.885 347 P CB 0.513 32.259 31.700 0.077 0.000 1.015 348 V N 4.664 124.633 119.914 0.092 0.000 2.508 348 V HA -0.009 4.110 4.120 -0.001 0.000 0.281 348 V C 1.571 177.718 176.094 0.088 0.000 1.041 348 V CA 0.196 62.565 62.300 0.115 0.000 1.016 348 V CB 1.294 33.159 31.823 0.070 0.000 0.984 348 V HN 0.316 nan 8.190 nan 0.000 0.478 349 V N 3.554 123.526 119.914 0.095 0.000 3.085 349 V HA 0.269 4.388 4.120 -0.001 0.000 0.245 349 V C 0.525 176.648 176.094 0.048 0.000 1.114 349 V CA 0.554 62.888 62.300 0.056 0.000 1.108 349 V CB -0.082 31.762 31.823 0.035 0.000 0.798 349 V HN 0.791 nan 8.190 nan 0.000 0.471 350 K N 0.291 120.728 120.400 0.062 0.000 2.561 350 K HA 0.471 4.791 4.320 -0.001 0.000 0.254 350 K C -1.114 175.528 176.600 0.069 0.000 0.942 350 K CA -0.291 56.028 56.287 0.053 0.000 0.818 350 K CB 2.360 34.882 32.500 0.037 0.000 1.306 350 K HN 0.116 nan 8.250 nan 0.000 0.435 351 E N 2.131 122.367 120.200 0.061 0.000 2.349 351 E HA 0.587 4.936 4.350 -0.001 0.000 0.265 351 E C -0.586 176.058 176.600 0.074 0.000 1.064 351 E CA -0.295 56.147 56.400 0.069 0.000 0.886 351 E CB 0.923 30.654 29.700 0.053 0.000 1.036 351 E HN 0.357 nan 8.360 nan 0.000 0.413 355 E N 1.076 121.283 120.200 0.012 0.000 2.114 355 E HA -0.175 4.174 4.350 -0.001 0.000 0.199 355 E C 1.896 178.509 176.600 0.021 0.000 1.008 355 E CA 1.511 57.940 56.400 0.048 0.000 0.810 355 E CB -0.107 29.667 29.700 0.124 0.000 0.739 355 E HN 0.605 nan 8.360 nan 0.000 0.456 356 E N 0.055 120.262 120.200 0.010 0.000 2.409 356 E HA -0.116 4.233 4.350 -0.001 0.000 0.198 356 E C 1.792 178.374 176.600 -0.030 0.000 1.024 356 E CA 0.760 57.162 56.400 0.004 0.000 0.861 356 E CB -0.013 29.697 29.700 0.016 0.000 0.788 356 E HN 0.510 nan 8.360 nan 0.000 0.521 357 I N -3.062 117.463 120.570 -0.076 0.000 4.240 357 I HA 0.176 4.345 4.170 -0.001 0.000 0.331 357 I C 0.206 176.267 176.117 -0.093 0.000 1.381 357 I CA -0.512 60.727 61.300 -0.101 0.000 1.136 357 I CB 0.330 38.228 38.000 -0.169 0.000 1.137 357 I HN -0.171 nan 8.210 nan 0.000 0.411 358 L N 3.615 124.791 121.223 -0.078 0.000 2.578 358 L HA 0.147 4.487 4.340 -0.001 0.000 0.279 358 L C 1.470 178.331 176.870 -0.015 0.000 1.227 358 L CA 1.644 56.447 54.840 -0.061 0.000 0.900 358 L CB 0.234 42.263 42.059 -0.049 0.000 1.144 358 L HN 0.662 nan 8.230 nan 0.000 0.496 359 G N 2.038 110.836 108.800 -0.005 0.000 2.195 359 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.246 359 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.246 359 G C 0.468 175.450 174.900 0.137 0.000 0.984 359 G CA -0.025 45.104 45.100 0.049 0.000 0.633 359 G HN 1.012 nan 8.290 nan 0.000 0.525 360 A N 0.333 123.187 122.820 0.057 0.000 2.520 360 A HA 0.585 4.905 4.320 -0.001 0.000 0.235 360 A C 0.930 178.538 177.584 0.040 0.000 1.065 360 A CA 1.227 53.288 52.037 0.041 0.000 0.764 360 A CB 0.267 19.236 19.000 -0.051 0.000 1.002 360 A HN 1.164 nan 8.150 nan 0.000 0.502 361 S N 0.575 116.270 115.700 -0.007 0.000 2.565 361 S HA 0.585 5.054 4.470 -0.001 0.000 0.274 361 S C -0.326 174.147 174.600 -0.212 0.000 1.309 361 S CA -0.221 57.847 58.200 -0.219 0.000 1.043 361 S CB 0.308 63.425 63.200 -0.137 0.000 0.939 361 S HN 0.497 nan 8.310 nan 0.000 0.504 362 L N 2.199 123.246 121.223 -0.295 0.000 2.422 362 L HA 0.519 4.858 4.340 -0.001 0.000 0.264 362 L C -0.195 176.584 176.870 -0.152 0.000 0.984 362 L CA -0.664 54.062 54.840 -0.190 0.000 0.819 362 L CB 2.304 44.254 42.059 -0.182 0.000 1.330 362 L HN 0.691 nan 8.230 nan 0.000 0.410 363 S N 1.601 117.253 115.700 -0.081 0.000 2.474 363 S HA 0.753 5.223 4.470 -0.001 0.000 0.320 363 S C -0.269 174.327 174.600 -0.007 0.000 1.067 363 S CA -0.593 57.587 58.200 -0.034 0.000 1.127 363 S CB 1.248 64.444 63.200 -0.008 0.000 0.971 363 S HN 0.661 nan 8.310 nan 0.000 0.472 364 A N 4.953 127.761 122.820 -0.019 0.000 2.304 364 A HA 0.835 5.155 4.320 -0.001 0.000 0.301 364 A C -2.461 175.118 177.584 -0.007 0.000 1.132 364 A CA -1.885 50.142 52.037 -0.017 0.000 0.819 364 A CB -0.096 18.876 19.000 -0.047 0.000 1.094 364 A HN 0.669 nan 8.150 nan 0.000 0.492 365 P HA 0.432 nan 4.420 nan 0.000 0.274 365 P C 0.884 178.132 177.300 -0.088 0.000 1.237 365 P CA -0.214 62.861 63.100 -0.042 0.000 0.793 365 P CB 0.515 32.178 31.700 -0.061 0.000 0.977 366 L N -3.457 117.703 121.223 -0.104 0.000 3.363 366 L HA -0.309 4.031 4.340 -0.001 0.000 0.346 366 L C 1.145 178.031 176.870 0.027 0.000 3.762 366 L CA 2.009 56.734 54.840 -0.193 0.000 1.796 366 L CB -2.674 38.953 42.059 -0.720 0.000 3.000 366 L HN 0.507 nan 8.230 nan 0.000 0.779 367 T N 0.872 115.450 114.554 0.040 0.000 2.939 367 T HA 0.072 4.421 4.350 -0.001 0.000 0.312 367 T C 1.328 176.132 174.700 0.173 0.000 1.064 367 T CA 0.731 62.927 62.100 0.160 0.000 1.136 367 T CB 0.873 69.841 68.868 0.166 0.000 1.035 367 T HN 0.559 nan 8.240 nan 0.000 0.538 368 S N 3.380 119.180 115.700 0.167 0.000 2.461 368 S HA 0.001 4.470 4.470 -0.001 0.000 0.228 368 S C 0.576 175.177 174.600 0.001 0.000 1.005 368 S CA 0.197 58.427 58.200 0.051 0.000 0.942 368 S CB -0.418 62.759 63.200 -0.037 0.000 0.776 368 S HN 0.758 nan 8.310 nan 0.000 0.514 369 Y N 3.107 123.475 120.300 0.113 0.000 2.674 369 Y HA 0.267 4.816 4.550 -0.001 0.000 0.354 369 Y C 1.467 177.422 175.900 0.092 0.000 1.089 369 Y CA -0.343 57.836 58.100 0.131 0.000 1.444 369 Y CB 0.287 38.904 38.460 0.261 0.000 1.187 369 Y HN 0.125 nan 8.280 nan 0.000 0.523 370 K N 1.541 122.043 120.400 0.170 0.000 2.281 370 K HA -0.032 4.287 4.320 -0.001 0.000 0.203 370 K C -0.258 176.389 176.600 0.079 0.000 1.046 370 K CA 0.771 57.118 56.287 0.101 0.000 0.938 370 K CB 0.172 32.708 32.500 0.061 0.000 0.737 370 K HN 0.285 nan 8.250 nan 0.000 0.458 371 V N 2.114 122.096 119.914 0.114 0.000 2.569 371 V HA 0.340 4.459 4.120 -0.001 0.000 0.301 371 V C -0.495 175.598 176.094 -0.003 0.000 1.044 371 V CA -0.997 61.296 62.300 -0.012 0.000 0.874 371 V CB 1.579 33.357 31.823 -0.075 0.000 1.002 371 V HN 0.108 nan 8.190 nan 0.000 0.424 372 I N 1.344 121.790 120.570 -0.206 0.000 2.957 372 I HA 0.804 4.973 4.170 -0.001 0.000 0.310 372 I C -1.387 174.403 176.117 -0.545 0.000 1.063 372 I CA -0.945 60.147 61.300 -0.347 0.000 1.033 372 I CB 2.298 40.100 38.000 -0.330 0.000 1.230 372 I HN 0.456 nan 8.210 nan 0.000 0.447 373 Y N 1.853 121.935 120.300 -0.364 0.000 2.587 373 Y HA 0.614 5.163 4.550 -0.001 0.000 0.337 373 Y C -0.076 175.630 175.900 -0.323 0.000 1.065 373 Y CA -1.085 56.858 58.100 -0.262 0.000 1.126 373 Y CB 1.955 40.296 38.460 -0.197 0.000 1.279 373 Y HN 0.269 nan 8.280 nan 0.000 0.489 374 V N 3.658 123.532 119.914 -0.066 0.000 2.488 374 V HA 0.215 4.334 4.120 -0.001 0.000 0.277 374 V C -0.450 175.555 176.094 -0.149 0.000 1.046 374 V CA -0.181 62.025 62.300 -0.157 0.000 0.986 374 V CB 0.526 32.272 31.823 -0.129 0.000 0.989 374 V HN 0.430 nan 8.190 nan 0.000 0.475 375 L N 8.081 129.171 121.223 -0.221 0.000 2.301 375 L HA 0.702 5.042 4.340 -0.001 0.000 0.264 375 L C -2.240 174.682 176.870 0.085 0.000 1.016 375 L CA -1.653 53.121 54.840 -0.110 0.000 0.821 375 L CB 2.335 44.252 42.059 -0.237 0.000 1.346 375 L HN 0.412 nan 8.230 nan 0.000 0.429 379 T N -0.321 114.192 114.554 -0.068 0.000 3.141 379 T HA 0.663 5.013 4.350 -0.001 0.000 0.377 379 T C -0.565 174.098 174.700 -0.062 0.000 1.258 379 T CA -0.164 61.903 62.100 -0.055 0.000 1.263 379 T CB 0.690 69.524 68.868 -0.058 0.000 1.066 379 T HN 0.004 nan 8.240 nan 0.000 0.546 380 I N 2.195 122.744 120.570 -0.035 0.000 2.460 380 I HA 0.454 4.623 4.170 -0.001 0.000 0.298 380 I C 0.145 176.248 176.117 -0.024 0.000 0.989 380 I CA -1.039 60.248 61.300 -0.022 0.000 1.173 380 I CB 2.035 40.047 38.000 0.020 0.000 1.338 380 I HN 0.308 nan 8.210 nan 0.000 0.456 381 K N 4.930 125.314 120.400 -0.027 0.000 2.159 381 K HA 0.213 4.532 4.320 -0.001 0.000 0.266 381 K C 0.509 177.084 176.600 -0.042 0.000 0.975 381 K CA -0.540 55.727 56.287 -0.032 0.000 0.865 381 K CB 1.448 33.932 32.500 -0.026 0.000 1.087 381 K HN 0.608 nan 8.250 nan 0.000 0.446 382 E N 1.375 121.543 120.200 -0.053 0.000 2.494 382 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 382 E C 0.099 176.670 176.600 -0.049 0.000 1.074 382 E CA 0.464 56.823 56.400 -0.068 0.000 0.867 382 E CB 0.225 29.874 29.700 -0.085 0.000 0.924 382 E HN 0.557 nan 8.360 nan 0.000 0.502 383 D N 2.831 123.209 120.400 -0.036 0.000 2.083 383 D HA -0.118 4.521 4.640 -0.001 0.000 0.199 383 D C 0.770 177.055 176.300 -0.025 0.000 0.980 383 D CA 1.438 55.422 54.000 -0.027 0.000 0.851 383 D CB 0.097 40.885 40.800 -0.020 0.000 0.997 383 D HN 0.282 nan 8.370 nan 0.000 0.449 384 K N -0.900 119.486 120.400 -0.025 0.000 2.109 384 K HA 0.513 4.832 4.320 -0.001 0.000 0.243 384 K C 0.577 177.148 176.600 -0.048 0.000 1.006 384 K CA -0.334 55.933 56.287 -0.034 0.000 0.917 384 K CB 1.262 33.747 32.500 -0.025 0.000 1.081 384 K HN 0.285 nan 8.250 nan 0.000 0.468 385 G N -0.167 108.589 108.800 -0.075 0.000 2.760 385 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.246 385 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.246 385 G C 0.382 175.251 174.900 -0.053 0.000 1.359 385 G CA -0.046 45.004 45.100 -0.083 0.000 0.861 385 G HN 1.052 nan 8.290 nan 0.000 0.541 386 T N -2.523 111.984 114.554 -0.077 0.000 3.086 386 T HA 0.478 4.828 4.350 -0.001 0.000 0.250 386 T C 2.444 177.140 174.700 -0.006 0.000 1.074 386 T CA 1.618 63.669 62.100 -0.081 0.000 0.988 386 T CB 0.279 69.060 68.868 -0.144 0.000 0.988 386 T HN 2.815 nan 8.240 nan 0.000 0.530 387 G N 0.940 109.744 108.800 0.008 0.000 2.363 387 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.238 387 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.238 387 G C 0.100 175.155 174.900 0.259 0.000 1.062 387 G CA 0.024 45.159 45.100 0.058 0.000 0.629 387 G HN 0.749 nan 8.290 nan 0.000 0.514 388 V N 2.054 122.099 119.914 0.219 0.000 2.385 388 V HA 0.589 4.709 4.120 -0.001 0.000 0.269 388 V C 0.554 176.705 176.094 0.095 0.000 1.043 388 V CA -0.555 61.835 62.300 0.151 0.000 0.906 388 V CB 1.535 33.395 31.823 0.062 0.000 0.995 388 V HN 0.368 nan 8.190 nan 0.000 0.467 389 V N 3.748 123.752 119.914 0.149 0.000 2.547 389 V HA 0.375 4.494 4.120 -0.001 0.000 0.299 389 V C 0.580 176.779 176.094 0.174 0.000 1.040 389 V CA -0.420 61.986 62.300 0.177 0.000 0.913 389 V CB 1.891 33.863 31.823 0.248 0.000 0.992 389 V HN 0.900 nan 8.190 nan 0.000 0.449 390 T N 2.310 116.937 114.554 0.122 0.000 2.900 390 T HA 0.225 4.574 4.350 -0.001 0.000 0.307 390 T C 0.128 174.907 174.700 0.132 0.000 1.065 390 T CA 0.169 62.306 62.100 0.062 0.000 1.105 390 T CB 0.783 69.680 68.868 0.048 0.000 0.979 390 T HN 0.786 nan 8.240 nan 0.000 0.544 391 S N 2.800 118.498 115.700 -0.003 0.000 2.746 391 S HA 0.516 4.985 4.470 -0.001 0.000 0.273 391 S C -1.174 173.456 174.600 0.050 0.000 1.172 391 S CA -0.692 57.546 58.200 0.063 0.000 1.116 391 S CB 0.373 63.428 63.200 -0.241 0.000 1.057 391 S HN 0.541 nan 8.310 nan 0.000 0.483 392 V N 8.325 128.315 119.914 0.127 0.000 2.266 392 V HA 0.389 4.508 4.120 -0.001 0.000 0.271 392 V C -1.622 174.567 176.094 0.158 0.000 1.032 392 V CA -1.438 60.940 62.300 0.130 0.000 0.806 392 V CB 1.298 33.200 31.823 0.133 0.000 1.052 392 V HN 0.624 nan 8.190 nan 0.000 0.449 393 P HA -0.043 nan 4.420 nan 0.000 0.236 393 P C 1.490 178.870 177.300 0.134 0.000 1.177 393 P CA 0.821 64.013 63.100 0.155 0.000 0.773 393 P CB 0.391 32.184 31.700 0.155 0.000 0.878 394 S N 0.191 115.975 115.700 0.140 0.000 2.383 394 S HA -0.159 4.310 4.470 -0.001 0.000 0.229 394 S C 1.097 175.774 174.600 0.128 0.000 1.030 394 S CA 1.690 59.969 58.200 0.132 0.000 1.002 394 S CB -0.965 62.321 63.200 0.143 0.000 0.829 394 S HN 0.135 nan 8.310 nan 0.000 0.467 395 D N -0.052 120.436 120.400 0.147 0.000 2.514 395 D HA 0.248 4.888 4.640 -0.001 0.000 0.225 395 D C -0.122 176.299 176.300 0.201 0.000 1.159 395 D CA 0.076 54.175 54.000 0.166 0.000 0.823 395 D CB 0.924 41.833 40.800 0.181 0.000 1.097 395 D HN 0.341 nan 8.370 nan 0.000 0.519 396 S N 1.033 116.847 115.700 0.190 0.000 2.530 396 S HA 0.311 4.780 4.470 -0.001 0.000 0.322 396 S C -1.968 172.701 174.600 0.115 0.000 1.085 396 S CA -1.646 56.685 58.200 0.218 0.000 1.096 396 S CB 1.427 64.774 63.200 0.245 0.000 0.988 396 S HN -0.193 nan 8.310 nan 0.000 0.466 397 P HA -0.030 nan 4.420 nan 0.000 0.223 397 P C 0.560 177.849 177.300 -0.019 0.000 1.151 397 P CA 0.880 63.962 63.100 -0.030 0.000 0.787 397 P CB 0.135 31.762 31.700 -0.123 0.000 0.788 398 D N 0.082 120.482 120.400 -0.001 0.000 2.224 398 D HA -0.109 4.531 4.640 -0.001 0.000 0.205 398 D C 1.200 177.469 176.300 -0.051 0.000 0.965 398 D CA 0.947 54.920 54.000 -0.045 0.000 0.852 398 D CB -0.061 40.710 40.800 -0.048 0.000 0.947 398 D HN 0.194 nan 8.370 nan 0.000 0.494 399 D N 1.077 121.518 120.400 0.069 0.000 2.149 399 D HA -0.071 4.568 4.640 -0.001 0.000 0.206 399 D C 2.436 178.851 176.300 0.191 0.000 0.967 399 D CA 0.298 54.422 54.000 0.206 0.000 0.848 399 D CB -0.104 40.893 40.800 0.329 0.000 0.998 399 D HN 0.276 nan 8.370 nan 0.000 0.474 400 I N 0.435 121.078 120.570 0.122 0.000 2.226 400 I HA -0.138 4.031 4.170 -0.001 0.000 0.245 400 I C 2.344 178.496 176.117 0.059 0.000 1.100 400 I CA 1.092 62.452 61.300 0.099 0.000 1.374 400 I CB -1.565 36.476 38.000 0.069 0.000 1.057 400 I HN -0.173 nan 8.210 nan 0.000 0.413 401 A N 1.889 124.715 122.820 0.011 0.000 1.873 401 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 401 A C 2.653 180.213 177.584 -0.041 0.000 1.193 401 A CA 2.962 54.984 52.037 -0.025 0.000 0.629 401 A CB -1.120 17.845 19.000 -0.059 0.000 0.826 401 A HN 0.583 nan 8.150 nan 0.000 0.447 402 A N -0.462 122.295 122.820 -0.105 0.000 1.824 402 A HA -0.078 4.241 4.320 -0.001 0.000 0.215 402 A C 2.219 179.837 177.584 0.056 0.000 1.209 402 A CA 1.560 53.477 52.037 -0.199 0.000 0.614 402 A CB -1.078 17.472 19.000 -0.751 0.000 0.852 402 A HN 0.746 nan 8.150 nan 0.000 0.447 403 L N -0.639 120.756 121.223 0.288 0.000 2.054 403 L HA -0.340 3.999 4.340 -0.001 0.000 0.220 403 L C 2.842 179.813 176.870 0.169 0.000 1.081 403 L CA 2.269 57.305 54.840 0.327 0.000 0.780 403 L CB -0.316 41.913 42.059 0.283 0.000 0.893 403 L HN 0.437 nan 8.230 nan 0.000 0.438 404 R N -0.497 120.071 120.500 0.114 0.000 2.091 404 R HA -0.196 4.143 4.340 -0.001 0.000 0.238 404 R C 2.024 178.363 176.300 0.065 0.000 1.136 404 R CA 1.820 57.967 56.100 0.077 0.000 0.959 404 R CB -0.501 29.831 30.300 0.053 0.000 0.856 404 R HN 0.555 nan 8.270 nan 0.000 0.437 405 D N 0.546 120.977 120.400 0.052 0.000 2.218 405 D HA -0.135 4.504 4.640 -0.001 0.000 0.204 405 D C 1.885 178.222 176.300 0.062 0.000 0.976 405 D CA 0.934 54.957 54.000 0.039 0.000 0.853 405 D CB 0.165 40.970 40.800 0.008 0.000 0.939 405 D HN 0.229 nan 8.370 nan 0.000 0.481 406 L N 0.653 121.931 121.223 0.093 0.000 2.049 406 L HA -0.120 4.219 4.340 -0.001 0.000 0.203 406 L C 2.531 179.450 176.870 0.081 0.000 1.074 406 L CA 0.900 55.801 54.840 0.102 0.000 0.749 406 L CB -0.218 41.924 42.059 0.138 0.000 0.907 406 L HN -0.125 nan 8.230 nan 0.000 0.439 407 K N 0.323 120.773 120.400 0.082 0.000 2.089 407 K HA -0.253 4.067 4.320 -0.001 0.000 0.210 407 K C 2.063 178.695 176.600 0.053 0.000 1.048 407 K CA 1.733 58.061 56.287 0.069 0.000 0.926 407 K CB -0.097 32.447 32.500 0.074 0.000 0.714 407 K HN 0.324 nan 8.250 nan 0.000 0.448 408 K N 0.671 121.100 120.400 0.049 0.000 2.137 408 K HA -0.016 4.303 4.320 -0.001 0.000 0.202 408 K C 0.471 177.091 176.600 0.034 0.000 1.052 408 K CA 0.702 57.011 56.287 0.037 0.000 0.961 408 K CB 0.174 32.693 32.500 0.033 0.000 0.741 408 K HN -0.011 nan 8.250 nan 0.000 0.452 409 K N 2.345 122.768 120.400 0.039 0.000 2.222 409 K HA 0.096 4.415 4.320 -0.001 0.000 0.243 409 K C 0.545 177.168 176.600 0.038 0.000 1.160 409 K CA -0.097 56.212 56.287 0.036 0.000 1.090 409 K CB 0.555 33.079 32.500 0.040 0.000 1.694 409 K HN 0.163 nan 8.250 nan 0.000 0.361 410 Q N 0.604 120.422 119.800 0.030 0.000 2.124 410 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 410 Q C 2.052 178.065 176.000 0.022 0.000 0.977 410 Q CA 1.666 57.486 55.803 0.027 0.000 0.850 410 Q CB -0.064 28.686 28.738 0.020 0.000 0.901 410 Q HN 0.641 nan 8.270 nan 0.000 0.429 411 A N 0.934 123.762 122.820 0.014 0.000 1.897 411 A HA -0.076 4.244 4.320 -0.001 0.000 0.215 411 A C 1.979 179.564 177.584 0.000 0.000 1.181 411 A CA 0.842 52.881 52.037 0.003 0.000 0.620 411 A CB -0.452 18.547 19.000 -0.002 0.000 0.821 411 A HN 0.271 nan 8.150 nan 0.000 0.443 412 L N -0.246 120.986 121.223 0.014 0.000 2.478 412 L HA -0.062 4.277 4.340 -0.001 0.000 0.223 412 L C 2.520 179.429 176.870 0.065 0.000 1.140 412 L CA 1.047 55.898 54.840 0.018 0.000 0.842 412 L CB -0.473 41.605 42.059 0.032 0.000 0.953 412 L HN 0.563 nan 8.230 nan 0.000 0.452 413 R N 0.711 121.257 120.500 0.078 0.000 2.173 413 R HA 0.121 4.460 4.340 -0.001 0.000 0.208 413 R C 2.068 178.425 176.300 0.095 0.000 1.035 413 R CA 0.847 57.022 56.100 0.126 0.000 1.004 413 R CB -0.409 29.950 30.300 0.099 0.000 0.917 413 R HN 0.108 nan 8.270 nan 0.000 0.462 414 A N 1.657 124.496 122.820 0.032 0.000 2.209 414 A HA -0.009 4.311 4.320 -0.001 0.000 0.212 414 A C 1.621 179.174 177.584 -0.053 0.000 1.158 414 A CA 0.697 52.735 52.037 0.001 0.000 0.742 414 A CB -0.274 18.721 19.000 -0.009 0.000 0.790 414 A HN 0.331 nan 8.150 nan 0.000 0.472 415 K N -1.112 119.212 120.400 -0.126 0.000 2.057 415 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 415 K C 0.159 176.494 176.600 -0.443 0.000 1.049 415 K CA 1.631 57.698 56.287 -0.368 0.000 0.931 415 K CB -0.231 31.875 32.500 -0.657 0.000 0.714 415 K HN 0.713 nan 8.250 nan 0.000 0.440 416 Y N 0.116 120.423 120.300 0.011 0.000 2.756 416 Y HA 0.301 4.850 4.550 -0.001 0.000 0.300 416 Y C 0.491 176.393 175.900 0.002 0.000 1.113 416 Y CA -0.508 57.598 58.100 0.010 0.000 1.291 416 Y CB 0.423 38.892 38.460 0.016 0.000 1.175 416 Y HN 0.076 nan 8.280 nan 0.000 0.534 417 G N 2.105 110.955 108.800 0.082 0.000 2.296 417 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.263 417 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.263 417 G C -0.546 174.381 174.900 0.045 0.000 0.887 417 G CA 0.003 45.132 45.100 0.047 0.000 1.318 417 G HN 0.488 nan 8.290 nan 0.000 0.403 418 I N 1.441 122.032 120.570 0.035 0.000 2.499 418 I HA 0.395 4.564 4.170 -0.001 0.000 0.288 418 I C 0.621 176.721 176.117 -0.028 0.000 1.048 418 I CA -1.017 60.282 61.300 -0.001 0.000 1.062 418 I CB 1.779 39.793 38.000 0.023 0.000 1.238 418 I HN 0.216 nan 8.210 nan 0.000 0.426 419 R N 3.692 124.146 120.500 -0.077 0.000 2.390 419 R HA 0.168 4.507 4.340 -0.001 0.000 0.291 419 R C 0.174 176.433 176.300 -0.068 0.000 1.070 419 R CA -0.662 55.395 56.100 -0.072 0.000 1.014 419 R CB 0.985 31.228 30.300 -0.094 0.000 1.007 419 R HN 0.547 nan 8.270 nan 0.000 0.466 420 D N 1.415 121.797 120.400 -0.030 0.000 2.154 420 D HA -0.233 4.407 4.640 -0.001 0.000 0.190 420 D C 0.469 176.762 176.300 -0.011 0.000 1.003 420 D CA 1.495 55.490 54.000 -0.008 0.000 0.849 420 D CB -0.362 40.438 40.800 -0.001 0.000 0.942 420 D HN 0.605 nan 8.370 nan 0.000 0.446 424 L N 2.438 123.735 121.223 0.123 0.000 2.089 424 L HA -0.112 4.227 4.340 -0.001 0.000 0.213 424 L C -0.323 176.583 176.870 0.059 0.000 1.079 424 L CA 2.301 57.190 54.840 0.081 0.000 0.758 424 L CB -1.840 40.246 42.059 0.044 0.000 0.891 424 L HN 0.466 nan 8.230 nan 0.000 0.433 425 P HA -0.053 nan 4.420 nan 0.000 0.249 425 P C 0.114 177.323 177.300 -0.152 0.000 1.229 425 P CA 0.451 63.486 63.100 -0.109 0.000 0.788 425 P CB -0.008 31.552 31.700 -0.233 0.000 1.072 426 F N 1.494 121.458 119.950 0.023 0.000 2.375 426 F HA 0.233 4.759 4.527 -0.001 0.000 0.362 426 F C 1.024 176.844 175.800 0.033 0.000 1.129 426 F CA -0.385 57.568 58.000 -0.077 0.000 1.154 426 F CB 0.699 39.531 39.000 -0.280 0.000 1.205 426 F HN -0.281 nan 8.300 nan 0.000 0.513 427 E N 5.125 125.531 120.200 0.343 0.000 2.191 427 E HA 0.294 4.643 4.350 -0.001 0.000 0.278 427 E C -2.376 174.406 176.600 0.304 0.000 0.972 427 E CA -2.373 54.188 56.400 0.268 0.000 0.804 427 E CB 1.135 30.962 29.700 0.211 0.000 1.110 427 E HN 0.213 nan 8.360 nan 0.000 0.394 428 P HA -0.035 nan 4.420 nan 0.000 0.262 428 P C -0.281 177.142 177.300 0.204 0.000 1.182 428 P CA 0.136 63.355 63.100 0.198 0.000 0.761 428 P CB 0.366 32.154 31.700 0.147 0.000 0.795 429 V N 6.619 126.666 119.914 0.223 0.000 2.370 429 V HA 0.219 4.338 4.120 -0.001 0.000 0.279 429 V C -2.008 174.171 176.094 0.141 0.000 1.029 429 V CA -2.070 60.336 62.300 0.177 0.000 0.870 429 V CB 1.044 32.985 31.823 0.197 0.000 0.984 429 V HN 0.451 nan 8.190 nan 0.000 0.451 430 P HA 0.076 nan 4.420 nan 0.000 0.262 430 P C 0.430 177.783 177.300 0.088 0.000 1.199 430 P CA 0.479 63.634 63.100 0.092 0.000 0.763 430 P CB 0.805 32.546 31.700 0.067 0.000 0.790 431 V N 4.189 124.165 119.914 0.102 0.000 3.090 431 V HA 0.228 4.348 4.120 -0.001 0.000 0.237 431 V C 0.863 177.005 176.094 0.079 0.000 1.209 431 V CA 0.700 63.061 62.300 0.102 0.000 1.209 431 V CB 0.069 31.988 31.823 0.159 0.000 0.971 431 V HN 0.378 nan 8.190 nan 0.000 0.477 432 I N 0.541 121.164 120.570 0.088 0.000 2.499 432 I HA 0.386 4.555 4.170 -0.001 0.000 0.288 432 I C -0.674 175.487 176.117 0.074 0.000 1.048 432 I CA -0.373 60.972 61.300 0.075 0.000 1.062 432 I CB 2.513 40.569 38.000 0.093 0.000 1.238 432 I HN 0.038 nan 8.210 nan 0.000 0.426 433 E N 7.413 127.644 120.200 0.050 0.000 2.052 433 E HA 0.308 4.658 4.350 -0.001 0.000 0.283 433 E C -0.762 175.864 176.600 0.043 0.000 1.071 433 E CA -0.372 56.056 56.400 0.046 0.000 0.851 433 E CB 1.257 30.971 29.700 0.024 0.000 1.066 433 E HN 0.503 nan 8.360 nan 0.000 0.396 434 I N 1.944 122.556 120.570 0.070 0.000 2.354 434 I HA 0.388 4.557 4.170 -0.001 0.000 0.292 434 I C -1.989 174.124 176.117 -0.007 0.000 0.989 434 I CA -2.538 58.798 61.300 0.060 0.000 1.188 434 I CB 1.921 40.003 38.000 0.137 0.000 1.342 434 I HN 0.038 nan 8.210 nan 0.000 0.457 435 P HA -0.184 nan 4.420 nan 0.000 0.219 435 P C 1.526 178.695 177.300 -0.218 0.000 1.158 435 P CA 2.349 65.384 63.100 -0.107 0.000 0.895 435 P CB 0.095 31.738 31.700 -0.096 0.000 0.792 436 G N -2.724 105.800 108.800 -0.460 0.000 2.421 436 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.217 436 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.217 436 G C 0.620 175.029 174.900 -0.818 0.000 1.143 436 G CA 0.495 45.064 45.100 -0.886 0.000 0.784 436 G HN 0.233 nan 8.290 nan 0.000 0.541 437 F N -0.368 119.601 119.950 0.032 0.000 2.798 437 F HA 0.422 4.948 4.527 -0.001 0.000 0.328 437 F C 1.646 177.467 175.800 0.034 0.000 1.098 437 F CA -0.493 57.526 58.000 0.032 0.000 1.172 437 F CB 0.234 39.254 39.000 0.034 0.000 1.072 437 F HN 0.359 nan 8.300 nan 0.000 0.555 438 G N 1.551 110.430 108.800 0.132 0.000 2.531 438 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.274 438 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.274 438 G C 1.014 175.983 174.900 0.115 0.000 1.159 438 G CA 0.650 45.808 45.100 0.098 0.000 0.969 438 G HN 0.199 nan 8.290 nan 0.000 0.554 439 N N 0.172 118.932 118.700 0.100 0.000 2.240 439 N HA 0.103 4.842 4.740 -0.001 0.000 0.187 439 N C 1.513 177.087 175.510 0.106 0.000 1.042 439 N CA 1.063 54.168 53.050 0.092 0.000 0.861 439 N CB -0.276 38.256 38.487 0.074 0.000 1.026 439 N HN 0.477 nan 8.380 nan 0.000 0.441 440 L N 2.366 123.651 121.223 0.102 0.000 2.466 440 L HA 0.236 4.575 4.340 -0.001 0.000 0.248 440 L C 0.985 177.913 176.870 0.098 0.000 1.240 440 L CA -0.306 54.593 54.840 0.099 0.000 1.180 440 L CB 0.100 42.211 42.059 0.087 0.000 1.413 440 L HN 0.096 nan 8.230 nan 0.000 0.406 441 S N -0.260 115.511 115.700 0.118 0.000 2.414 441 S HA -0.066 4.403 4.470 -0.001 0.000 0.227 441 S C 2.108 176.715 174.600 0.011 0.000 1.022 441 S CA 0.550 58.830 58.200 0.133 0.000 0.958 441 S CB 0.162 63.498 63.200 0.228 0.000 0.797 441 S HN 0.588 nan 8.310 nan 0.000 0.493 442 A N 2.296 125.135 122.820 0.033 0.000 1.845 442 A HA 0.010 4.329 4.320 -0.001 0.000 0.215 442 A C 2.389 179.954 177.584 -0.033 0.000 1.195 442 A CA 1.741 53.771 52.037 -0.012 0.000 0.616 442 A CB -1.315 17.713 19.000 0.045 0.000 0.832 442 A HN 0.350 nan 8.150 nan 0.000 0.443 443 V N 0.772 120.694 119.914 0.013 0.000 2.250 443 V HA -0.303 3.816 4.120 -0.001 0.000 0.250 443 V C 2.993 179.078 176.094 -0.015 0.000 1.060 443 V CA 2.701 65.009 62.300 0.013 0.000 1.030 443 V CB -1.604 30.246 31.823 0.045 0.000 0.643 443 V HN 0.863 nan 8.190 nan 0.000 0.445 444 T N -0.965 113.581 114.554 -0.014 0.000 3.035 444 T HA -0.049 4.301 4.350 -0.001 0.000 0.268 444 T C 1.646 176.287 174.700 -0.098 0.000 1.109 444 T CA 1.458 63.550 62.100 -0.014 0.000 1.119 444 T CB -0.560 68.344 68.868 0.060 0.000 0.900 444 T HN 0.663 nan 8.240 nan 0.000 0.503 445 I N -0.117 120.325 120.570 -0.214 0.000 2.585 445 I HA 0.112 4.281 4.170 -0.001 0.000 0.254 445 I C 2.432 178.452 176.117 -0.162 0.000 1.129 445 I CA 0.173 61.300 61.300 -0.288 0.000 1.455 445 I CB -0.979 36.732 38.000 -0.481 0.000 1.111 445 I HN 0.222 nan 8.210 nan 0.000 0.433 446 C N 1.210 120.437 119.300 -0.121 0.000 2.449 446 C HA 0.032 4.492 4.460 -0.001 0.000 0.283 446 C C 2.000 176.959 174.990 -0.051 0.000 1.453 446 C CA -0.088 58.882 59.018 -0.080 0.000 1.779 446 C CB -1.501 26.202 27.740 -0.063 0.000 1.779 446 C HN 0.504 nan 8.230 nan 0.000 0.546 447 D N 1.441 121.815 120.400 -0.044 0.000 2.110 447 D HA -0.074 4.566 4.640 -0.001 0.000 0.202 447 D C 2.171 178.456 176.300 -0.024 0.000 0.975 447 D CA 1.128 55.115 54.000 -0.022 0.000 0.839 447 D CB -0.429 40.367 40.800 -0.006 0.000 0.996 447 D HN 0.573 nan 8.370 nan 0.000 0.464 448 E N 0.299 120.478 120.200 -0.036 0.000 2.070 448 E HA -0.125 4.224 4.350 -0.001 0.000 0.197 448 E C 2.059 178.641 176.600 -0.030 0.000 1.004 448 E CA 0.676 57.060 56.400 -0.026 0.000 0.805 448 E CB -0.068 29.610 29.700 -0.036 0.000 0.744 448 E HN 0.274 nan 8.360 nan 0.000 0.451 449 L N 0.112 121.305 121.223 -0.050 0.000 2.554 449 L HA 0.044 4.383 4.340 -0.001 0.000 0.226 449 L C 0.030 176.880 176.870 -0.034 0.000 1.137 449 L CA 0.162 54.975 54.840 -0.045 0.000 0.863 449 L CB -0.231 41.789 42.059 -0.064 0.000 0.985 449 L HN 0.039 nan 8.230 nan 0.000 0.451 450 K N 1.204 121.586 120.400 -0.029 0.000 3.619 450 K HA -0.147 4.172 4.320 -0.001 0.000 0.275 450 K C -0.525 176.062 176.600 -0.022 0.000 0.993 450 K CA 0.386 56.661 56.287 -0.020 0.000 0.787 450 K CB -1.713 30.779 32.500 -0.013 0.000 1.431 450 K HN 0.274 nan 8.250 nan 0.000 0.451 451 I N 1.173 121.727 120.570 -0.027 0.000 2.385 451 I HA 0.044 4.213 4.170 -0.001 0.000 0.294 451 I C 1.317 177.422 176.117 -0.020 0.000 0.988 451 I CA -0.516 60.768 61.300 -0.028 0.000 1.265 451 I CB 1.588 39.565 38.000 -0.038 0.000 1.388 451 I HN 0.250 nan 8.210 nan 0.000 0.480 452 Q N 2.782 122.571 119.800 -0.018 0.000 2.388 452 Q HA 0.096 4.435 4.340 -0.001 0.000 0.204 452 Q C 0.612 176.604 176.000 -0.014 0.000 0.946 452 Q CA 0.627 56.422 55.803 -0.012 0.000 0.880 452 Q CB 0.333 29.066 28.738 -0.009 0.000 0.997 452 Q HN 0.826 nan 8.270 nan 0.000 0.552 453 S N -1.193 114.494 115.700 -0.022 0.000 2.766 453 S HA 0.282 4.752 4.470 -0.001 0.000 0.307 453 S C 0.695 175.267 174.600 -0.046 0.000 1.121 453 S CA -0.654 57.529 58.200 -0.029 0.000 0.980 453 S CB 1.094 64.279 63.200 -0.025 0.000 1.159 453 S HN 0.155 nan 8.310 nan 0.000 0.546 454 Q N 0.387 120.149 119.800 -0.064 0.000 2.170 454 Q HA -0.049 4.290 4.340 -0.001 0.000 0.203 454 Q C 0.327 176.282 176.000 -0.074 0.000 0.976 454 Q CA 1.525 57.272 55.803 -0.093 0.000 0.858 454 Q CB -0.544 28.115 28.738 -0.132 0.000 0.907 454 Q HN 0.682 nan 8.270 nan 0.000 0.433 455 N N 1.041 119.708 118.700 -0.055 0.000 2.410 455 N HA 0.018 4.757 4.740 -0.001 0.000 0.231 455 N C -1.128 174.360 175.510 -0.037 0.000 1.172 455 N CA 0.292 53.316 53.050 -0.044 0.000 0.849 455 N CB 0.448 38.916 38.487 -0.033 0.000 1.116 455 N HN 0.098 nan 8.380 nan 0.000 0.485 456 D N -0.285 120.091 120.400 -0.040 0.000 3.139 456 D HA 0.168 4.807 4.640 -0.001 0.000 0.268 456 D C 1.044 177.320 176.300 -0.040 0.000 1.322 456 D CA -0.143 53.835 54.000 -0.036 0.000 0.940 456 D CB 0.294 41.073 40.800 -0.035 0.000 1.050 456 D HN 0.085 nan 8.370 nan 0.000 0.503 457 R N 0.413 120.891 120.500 -0.038 0.000 2.091 457 R HA -0.192 4.147 4.340 -0.001 0.000 0.238 457 R C 1.650 177.929 176.300 -0.035 0.000 1.136 457 R CA 1.448 57.525 56.100 -0.038 0.000 0.959 457 R CB 0.027 30.308 30.300 -0.032 0.000 0.856 457 R HN 0.416 nan 8.270 nan 0.000 0.437 458 E N 0.383 120.564 120.200 -0.031 0.000 2.299 458 E HA -0.077 4.273 4.350 -0.001 0.000 0.193 458 E C 1.504 178.083 176.600 -0.035 0.000 0.998 458 E CA 0.699 57.082 56.400 -0.028 0.000 0.851 458 E CB 0.049 29.736 29.700 -0.022 0.000 0.795 458 E HN 0.164 nan 8.360 nan 0.000 0.492 459 K N 0.730 121.107 120.400 -0.038 0.000 2.062 459 K HA 0.013 4.332 4.320 -0.001 0.000 0.205 459 K C 2.117 178.680 176.600 -0.061 0.000 1.051 459 K CA 0.980 57.240 56.287 -0.045 0.000 0.941 459 K CB -0.112 32.363 32.500 -0.042 0.000 0.719 459 K HN 0.169 nan 8.250 nan 0.000 0.440 460 L N 0.663 121.848 121.223 -0.063 0.000 2.012 460 L HA -0.222 4.117 4.340 -0.001 0.000 0.210 460 L C 2.602 179.417 176.870 -0.092 0.000 1.073 460 L CA 1.195 55.986 54.840 -0.081 0.000 0.748 460 L CB -0.668 41.348 42.059 -0.070 0.000 0.891 460 L HN 0.216 nan 8.230 nan 0.000 0.431 461 A N -0.330 122.451 122.820 -0.065 0.000 1.884 461 A HA -0.316 4.003 4.320 -0.001 0.000 0.219 461 A C 2.273 179.814 177.584 -0.071 0.000 1.197 461 A CA 2.245 54.249 52.037 -0.055 0.000 0.637 461 A CB -0.679 18.302 19.000 -0.031 0.000 0.827 461 A HN 0.479 nan 8.150 nan 0.000 0.450 462 E N -0.502 119.659 120.200 -0.065 0.000 2.150 462 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 462 E C 2.219 178.761 176.600 -0.097 0.000 0.985 462 E CA 0.793 57.155 56.400 -0.063 0.000 0.814 462 E CB -0.200 29.471 29.700 -0.048 0.000 0.752 462 E HN 0.574 nan 8.360 nan 0.000 0.466 463 A N 2.034 124.776 122.820 -0.130 0.000 1.835 463 A HA -0.222 4.097 4.320 -0.001 0.000 0.215 463 A C 2.026 179.457 177.584 -0.254 0.000 1.199 463 A CA 1.744 53.669 52.037 -0.186 0.000 0.615 463 A CB -0.461 18.428 19.000 -0.186 0.000 0.838 463 A HN 0.124 nan 8.150 nan 0.000 0.444 464 K N -0.638 119.564 120.400 -0.330 0.000 2.089 464 K HA -0.278 4.041 4.320 -0.001 0.000 0.210 464 K C 1.960 178.366 176.600 -0.323 0.000 1.048 464 K CA 1.799 57.730 56.287 -0.594 0.000 0.926 464 K CB -0.270 31.953 32.500 -0.462 0.000 0.714 464 K HN 0.541 nan 8.250 nan 0.000 0.448 465 E N 1.370 121.489 120.200 -0.136 0.000 2.065 465 E HA -0.207 4.142 4.350 -0.001 0.000 0.201 465 E C 1.764 178.362 176.600 -0.002 0.000 1.016 465 E CA 1.808 58.188 56.400 -0.033 0.000 0.818 465 E CB 0.122 29.808 29.700 -0.024 0.000 0.749 465 E HN 0.234 nan 8.360 nan 0.000 0.453 466 K N -0.573 119.809 120.400 -0.031 0.000 1.980 466 K HA -0.092 4.227 4.320 -0.001 0.000 0.208 466 K C 2.162 178.822 176.600 0.101 0.000 1.043 466 K CA 1.556 57.871 56.287 0.046 0.000 0.938 466 K CB -0.362 32.149 32.500 0.019 0.000 0.724 466 K HN 0.267 nan 8.250 nan 0.000 0.438 467 I N -1.735 118.843 120.570 0.013 0.000 3.059 467 I HA -0.085 4.084 4.170 -0.001 0.000 0.270 467 I C 1.975 178.230 176.117 0.231 0.000 1.238 467 I CA 0.889 62.256 61.300 0.112 0.000 1.478 467 I CB -1.155 36.843 38.000 -0.003 0.000 1.097 467 I HN 0.129 nan 8.210 nan 0.000 0.455 468 Y N 0.256 120.618 120.300 0.103 0.000 2.133 468 Y HA -0.159 4.390 4.550 -0.001 0.000 0.287 468 Y C 2.528 178.519 175.900 0.151 0.000 1.134 468 Y CA 0.807 58.972 58.100 0.108 0.000 1.133 468 Y CB -0.041 38.457 38.460 0.064 0.000 0.987 468 Y HN 0.248 nan 8.280 nan 0.000 0.502 469 L N 0.757 122.165 121.223 0.310 0.000 2.072 469 L HA -0.143 4.196 4.340 -0.001 0.000 0.205 469 L C 2.227 179.286 176.870 0.314 0.000 1.079 469 L CA 1.742 56.743 54.840 0.268 0.000 0.752 469 L CB -0.556 41.606 42.059 0.172 0.000 0.906 469 L HN -0.023 nan 8.230 nan 0.000 0.436 470 K N -0.800 119.759 120.400 0.265 0.000 2.057 470 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 470 K C 1.967 178.715 176.600 0.246 0.000 1.049 470 K CA 1.292 57.728 56.287 0.249 0.000 0.931 470 K CB -0.565 32.072 32.500 0.228 0.000 0.714 470 K HN 0.522 nan 8.250 nan 0.000 0.440 471 G N 0.474 109.435 108.800 0.268 0.000 2.418 471 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.217 471 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.217 471 G C 1.308 176.340 174.900 0.220 0.000 1.158 471 G CA 0.679 45.920 45.100 0.235 0.000 0.771 471 G HN 0.369 nan 8.290 nan 0.000 0.545 472 F N -0.216 119.820 119.950 0.144 0.000 2.098 472 F HA 0.066 4.592 4.527 -0.001 0.000 0.294 472 F C 2.321 178.194 175.800 0.123 0.000 1.107 472 F CA 1.247 59.315 58.000 0.113 0.000 1.234 472 F CB -0.238 38.827 39.000 0.110 0.000 1.002 472 F HN 0.148 nan 8.300 nan 0.000 0.472 473 Y N 0.645 120.998 120.300 0.088 0.000 2.286 473 Y HA 0.046 4.595 4.550 -0.001 0.000 0.293 473 Y C 1.849 177.714 175.900 -0.058 0.000 1.124 473 Y CA 1.740 59.828 58.100 -0.021 0.000 1.178 473 Y CB -0.142 38.391 38.460 0.122 0.000 1.010 473 Y HN 0.171 nan 8.280 nan 0.000 0.536 474 E N -0.479 119.752 120.200 0.052 0.000 2.526 474 E HA 0.198 4.547 4.350 -0.001 0.000 0.208 474 E C 0.649 177.227 176.600 -0.038 0.000 0.997 474 E CA -0.079 56.309 56.400 -0.019 0.000 0.961 474 E CB 0.333 30.081 29.700 0.080 0.000 1.030 474 E HN 0.353 nan 8.360 nan 0.000 0.483 475 G N 0.988 109.765 108.800 -0.038 0.000 2.569 475 G HA2 0.417 4.377 3.960 -0.001 0.000 0.249 475 G HA3 0.417 4.377 3.960 -0.001 0.000 0.249 475 G C -0.465 174.400 174.900 -0.060 0.000 1.216 475 G CA -0.144 44.945 45.100 -0.018 0.000 0.845 475 G HN 0.018 nan 8.290 nan 0.000 0.568 479 V N -1.714 118.154 119.914 -0.076 0.000 2.834 479 V HA 0.454 4.573 4.120 -0.001 0.000 0.301 479 V C 0.077 176.063 176.094 -0.180 0.000 1.066 479 V CA -0.507 61.676 62.300 -0.196 0.000 1.052 479 V CB 0.920 32.417 31.823 -0.542 0.000 1.021 479 V HN 0.018 nan 8.190 nan 0.000 0.480 480 D N 2.311 122.571 120.400 -0.233 0.000 2.449 480 D HA 0.454 5.093 4.640 -0.001 0.000 0.236 480 D C 1.251 177.255 176.300 -0.494 0.000 1.149 480 D CA 1.647 55.492 54.000 -0.257 0.000 0.878 480 D CB 0.811 41.496 40.800 -0.192 0.000 1.198 480 D HN 1.329 nan 8.370 nan 0.000 0.446 481 G N 0.728 109.213 108.800 -0.525 0.000 2.284 481 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.230 481 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.230 481 G C 0.331 174.650 174.900 -0.968 0.000 1.021 481 G CA 0.170 44.734 45.100 -0.893 0.000 0.619 481 G HN 0.565 nan 8.290 nan 0.000 0.510 482 F N 0.331 120.233 119.950 -0.081 0.000 3.181 482 F HA 0.509 5.035 4.527 -0.001 0.000 0.418 482 F C -0.125 175.627 175.800 -0.080 0.000 1.117 482 F CA -1.267 56.695 58.000 -0.064 0.000 1.255 482 F CB -0.000 38.976 39.000 -0.040 0.000 2.615 482 F HN -0.043 nan 8.300 nan 0.000 0.640 483 K N 0.582 121.024 120.400 0.069 0.000 2.154 483 K HA 0.594 4.913 4.320 -0.001 0.000 0.264 483 K C 1.032 177.651 176.600 0.031 0.000 1.008 483 K CA -0.187 56.121 56.287 0.034 0.000 0.937 483 K CB 1.366 33.860 32.500 -0.010 0.000 1.002 483 K HN 0.800 nan 8.250 nan 0.000 0.469 484 G N 1.808 110.616 108.800 0.014 0.000 2.221 484 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.265 484 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.265 484 G C -0.289 174.608 174.900 -0.005 0.000 1.041 484 G CA 0.094 45.193 45.100 -0.001 0.000 0.807 484 G HN 0.509 nan 8.290 nan 0.000 0.502 485 Q N -0.452 119.347 119.800 -0.001 0.000 2.309 485 Q HA 0.383 4.722 4.340 -0.001 0.000 0.264 485 Q C 0.109 176.067 176.000 -0.069 0.000 1.008 485 Q CA -0.798 54.992 55.803 -0.021 0.000 0.853 485 Q CB 1.838 30.585 28.738 0.015 0.000 1.314 485 Q HN 0.339 nan 8.270 nan 0.000 0.448 486 K N 1.412 121.750 120.400 -0.104 0.000 2.416 486 K HA 0.036 4.355 4.320 -0.001 0.000 0.283 486 K C 1.177 177.662 176.600 -0.192 0.000 1.037 486 K CA -0.194 55.994 56.287 -0.165 0.000 0.995 486 K CB 0.847 33.225 32.500 -0.203 0.000 0.938 486 K HN 0.379 nan 8.250 nan 0.000 0.475 487 V N 3.494 123.283 119.914 -0.208 0.000 2.250 487 V HA -0.381 3.739 4.120 -0.001 0.000 0.253 487 V C 2.519 178.425 176.094 -0.313 0.000 1.065 487 V CA 2.111 64.283 62.300 -0.213 0.000 1.039 487 V CB -0.601 31.109 31.823 -0.188 0.000 0.647 487 V HN 0.898 nan 8.190 nan 0.000 0.446 488 Q N -0.213 119.237 119.800 -0.582 0.000 1.991 488 Q HA -0.339 4.000 4.340 -0.001 0.000 0.213 488 Q C 1.983 177.840 176.000 -0.238 0.000 1.022 488 Q CA 2.681 58.099 55.803 -0.642 0.000 0.877 488 Q CB -0.329 28.026 28.738 -0.638 0.000 0.970 488 Q HN 0.669 nan 8.270 nan 0.000 0.414 489 D N -0.719 119.566 120.400 -0.192 0.000 2.218 489 D HA -0.102 4.537 4.640 -0.001 0.000 0.204 489 D C 1.786 178.034 176.300 -0.087 0.000 0.976 489 D CA 0.782 54.719 54.000 -0.105 0.000 0.853 489 D CB 0.084 40.827 40.800 -0.095 0.000 0.939 489 D HN 0.151 nan 8.370 nan 0.000 0.481 490 V N 0.479 120.319 119.914 -0.122 0.000 2.575 490 V HA -0.105 4.014 4.120 -0.001 0.000 0.242 490 V C 2.351 178.371 176.094 -0.124 0.000 1.045 490 V CA 0.738 62.946 62.300 -0.152 0.000 1.065 490 V CB -0.082 31.594 31.823 -0.246 0.000 0.717 490 V HN 0.096 nan 8.190 nan 0.000 0.467 491 K N 0.759 121.116 120.400 -0.071 0.000 2.049 491 K HA -0.332 3.987 4.320 -0.001 0.000 0.219 491 K C 2.091 178.689 176.600 -0.004 0.000 1.056 491 K CA 2.379 58.661 56.287 -0.007 0.000 0.946 491 K CB -0.262 32.296 32.500 0.097 0.000 0.723 491 K HN 0.367 nan 8.250 nan 0.000 0.453 492 K N -0.331 120.074 120.400 0.009 0.000 2.147 492 K HA -0.115 4.204 4.320 -0.001 0.000 0.205 492 K C 2.211 178.814 176.600 0.004 0.000 1.049 492 K CA 1.828 58.123 56.287 0.014 0.000 0.936 492 K CB -0.202 32.310 32.500 0.021 0.000 0.722 492 K HN 0.572 nan 8.250 nan 0.000 0.446 493 T N -1.177 113.370 114.554 -0.011 0.000 3.043 493 T HA 0.061 4.410 4.350 -0.001 0.000 0.263 493 T C 1.875 176.581 174.700 0.009 0.000 1.094 493 T CA 0.342 62.445 62.100 0.005 0.000 1.127 493 T CB -0.119 68.756 68.868 0.011 0.000 0.905 493 T HN 0.061 nan 8.240 nan 0.000 0.490 494 I N 1.030 121.579 120.570 -0.036 0.000 2.406 494 I HA -0.050 4.119 4.170 -0.001 0.000 0.249 494 I C 2.935 179.048 176.117 -0.007 0.000 1.122 494 I CA 1.068 62.358 61.300 -0.017 0.000 1.431 494 I CB -0.348 37.620 38.000 -0.054 0.000 1.087 494 I HN 0.330 nan 8.210 nan 0.000 0.424 495 Q N 1.646 121.443 119.800 -0.006 0.000 2.061 495 Q HA -0.279 4.060 4.340 -0.001 0.000 0.204 495 Q C 2.132 178.136 176.000 0.007 0.000 0.984 495 Q CA 1.886 57.690 55.803 0.001 0.000 0.846 495 Q CB 0.005 28.750 28.738 0.012 0.000 0.902 495 Q HN 0.306 nan 8.270 nan 0.000 0.421 496 K N 0.140 120.550 120.400 0.017 0.000 2.211 496 K HA -0.030 4.289 4.320 -0.001 0.000 0.203 496 K C 0.522 177.138 176.600 0.026 0.000 1.050 496 K CA 0.414 56.714 56.287 0.022 0.000 0.945 496 K CB 0.207 32.723 32.500 0.027 0.000 0.732 496 K HN 0.116 nan 8.250 nan 0.000 0.451 500 D N 2.510 122.909 120.400 -0.003 0.000 2.218 500 D HA -0.034 4.606 4.640 -0.001 0.000 0.204 500 D C 1.761 178.061 176.300 -0.001 0.000 0.976 500 D CA 1.548 55.549 54.000 0.002 0.000 0.853 500 D CB -0.039 40.770 40.800 0.015 0.000 0.939 500 D HN 0.427 nan 8.370 nan 0.000 0.481 501 A N -0.291 122.527 122.820 -0.003 0.000 2.337 501 A HA 0.468 4.787 4.320 -0.001 0.000 0.227 501 A C 1.673 179.246 177.584 -0.019 0.000 1.259 501 A CA 0.621 52.656 52.037 -0.003 0.000 0.870 501 A CB -0.478 18.525 19.000 0.005 0.000 0.927 501 A HN 0.187 nan 8.150 nan 0.000 0.497 502 G N -0.322 108.456 108.800 -0.036 0.000 2.225 502 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.267 502 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.267 502 G C 0.337 175.172 174.900 -0.107 0.000 1.024 502 G CA 0.629 45.689 45.100 -0.067 0.000 0.784 502 G HN 0.467 nan 8.290 nan 0.000 0.507 503 D N -0.341 120.003 120.400 -0.094 0.000 2.392 503 D HA 0.481 5.120 4.640 -0.001 0.000 0.206 503 D C 1.278 177.492 176.300 -0.143 0.000 1.046 503 D CA 1.234 55.166 54.000 -0.113 0.000 0.865 503 D CB 0.688 41.449 40.800 -0.064 0.000 0.969 503 D HN 0.914 nan 8.370 nan 0.000 0.509 504 A N 0.052 122.799 122.820 -0.123 0.000 2.609 504 A HA 0.728 5.047 4.320 -0.001 0.000 0.291 504 A C -1.538 175.993 177.584 -0.088 0.000 1.096 504 A CA -0.536 51.433 52.037 -0.113 0.000 0.684 504 A CB 1.263 20.221 19.000 -0.070 0.000 1.282 504 A HN 0.031 nan 8.150 nan 0.000 0.412 505 L N 0.936 122.123 121.223 -0.060 0.000 2.350 505 L HA 0.523 4.863 4.340 -0.001 0.000 0.260 505 L C -0.780 176.168 176.870 0.130 0.000 1.015 505 L CA -0.994 53.845 54.840 -0.003 0.000 0.821 505 L CB 1.818 43.811 42.059 -0.109 0.000 1.370 505 L HN 0.530 nan 8.230 nan 0.000 0.416 506 I N 1.705 122.382 120.570 0.178 0.000 2.452 506 I HA 0.142 4.311 4.170 -0.001 0.000 0.287 506 I C -0.345 176.012 176.117 0.400 0.000 1.079 506 I CA 0.369 61.806 61.300 0.227 0.000 1.387 506 I CB 0.355 38.449 38.000 0.158 0.000 1.404 506 I HN 0.511 nan 8.210 nan 0.000 0.522 509 E N 0.000 120.013 120.200 -0.312 0.000 2.725 509 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 509 E CA 0.000 56.258 56.400 -0.236 0.000 0.976 509 E CB 0.000 29.515 29.700 -0.308 0.000 0.812 509 E HN 0.000 nan 8.360 nan 0.000 0.440