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 2g2h_1_B DATA FIRST_RESID 252 DATA SEQUENCE DKWEMERTDI TMKHKLGGGQ YGEVYEGVWK KYSLTVAVKT LKEDTMEVEE DATA SEQUENCE FLKEAAVMKE IKHPNLVQLL GVCTREPPFY IITEFMTYGN LLDYLRECNR DATA SEQUENCE QEVNAVVLLY MATQISSAME YLEKKNFIHR DLAARNCLVG ENHLVKVADF DATA SEQUENCE GLSRLMTGDT YTAPAGAKFP IKWTAPESLA YNKFSIKSDV WAFGVLLWEI DATA SEQUENCE ATYGMSPYPG IDLSQVYELL EKDYRMERPE GCPEKVYELM RACWQWNPSD DATA SEQUENCE RPSFAEIHQA FETMFQESSI SD 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 252 D HA 0.000 nan 4.640 nan 0.000 0.175 252 D C 0.000 176.357 176.300 0.095 0.000 2.045 252 D CA 0.000 54.073 54.000 0.122 0.000 0.868 252 D CB 0.000 40.901 40.800 0.168 0.000 0.688 253 K N 1.720 122.131 120.400 0.019 0.000 2.209 253 K HA -0.095 4.224 4.320 -0.003 0.000 0.204 253 K C 1.191 177.716 176.600 -0.125 0.000 1.048 253 K CA 0.857 57.078 56.287 -0.109 0.000 0.940 253 K CB -0.105 32.236 32.500 -0.265 0.000 0.729 253 K HN 0.343 nan 8.250 nan 0.000 0.451 254 W N 2.388 123.699 121.300 0.019 0.000 2.425 254 W HA 0.046 4.704 4.660 -0.003 0.000 0.277 254 W C 0.498 177.028 176.519 0.018 0.000 1.231 254 W CA -0.131 57.217 57.345 0.006 0.000 1.248 254 W CB 0.007 29.465 29.460 -0.003 0.000 1.117 254 W HN -0.045 nan 8.180 nan 0.000 0.568 255 E N 1.380 121.722 120.200 0.236 0.000 2.413 255 E HA 0.143 4.491 4.350 -0.003 0.000 0.263 255 E C 0.296 176.983 176.600 0.145 0.000 1.015 255 E CA 0.599 57.101 56.400 0.169 0.000 0.916 255 E CB 0.300 30.080 29.700 0.133 0.000 0.947 255 E HN 0.214 nan 8.360 nan 0.000 0.440 256 M N -0.633 119.057 119.600 0.150 0.000 2.880 256 M HA 0.427 4.906 4.480 -0.003 0.000 0.269 256 M C -0.650 175.767 176.300 0.195 0.000 1.248 256 M CA -0.975 54.447 55.300 0.203 0.000 0.821 256 M CB 1.873 34.628 32.600 0.259 0.000 1.650 256 M HN 0.144 nan 8.290 nan 0.000 0.479 257 E N 0.431 120.783 120.200 0.254 0.000 2.197 257 E HA 0.370 4.719 4.350 -0.003 0.000 0.281 257 E C 0.169 176.896 176.600 0.213 0.000 0.995 257 E CA -0.387 56.104 56.400 0.151 0.000 0.808 257 E CB 1.402 31.147 29.700 0.076 0.000 1.093 257 E HN 0.682 nan 8.360 nan 0.000 0.394 258 R N 1.698 122.239 120.500 0.069 0.000 2.200 258 R HA -0.099 4.240 4.340 -0.003 0.000 0.234 258 R C 1.732 178.100 176.300 0.112 0.000 1.127 258 R CA 1.594 57.734 56.100 0.067 0.000 0.989 258 R CB -0.196 29.970 30.300 -0.224 0.000 0.869 258 R HN 0.508 nan 8.270 nan 0.000 0.459 259 T N 1.340 115.912 114.554 0.030 0.000 2.803 259 T HA -0.127 4.221 4.350 -0.003 0.000 0.269 259 T C 0.994 175.643 174.700 -0.086 0.000 1.052 259 T CA 1.525 63.610 62.100 -0.025 0.000 1.136 259 T CB -0.197 68.638 68.868 -0.055 0.000 0.864 259 T HN 0.363 nan 8.240 nan 0.000 0.467 260 D N 0.254 120.547 120.400 -0.177 0.000 2.363 260 D HA 0.125 4.763 4.640 -0.003 0.000 0.220 260 D C 0.640 176.746 176.300 -0.323 0.000 0.994 260 D CA 0.429 54.068 54.000 -0.601 0.000 0.890 260 D CB 0.433 40.261 40.800 -1.620 0.000 0.906 260 D HN 0.403 nan 8.370 nan 0.000 0.530 261 I N 0.053 120.732 120.570 0.181 0.000 2.648 261 I HA 0.132 4.301 4.170 -0.003 0.000 0.304 261 I C 0.056 176.282 176.117 0.181 0.000 1.009 261 I CA -0.460 61.054 61.300 0.356 0.000 1.114 261 I CB 2.452 40.766 38.000 0.524 0.000 1.293 261 I HN -0.303 nan 8.210 nan 0.000 0.449 262 T N 6.607 121.248 114.554 0.144 0.000 2.934 262 T HA 0.380 4.728 4.350 -0.003 0.000 0.328 262 T C -0.250 174.493 174.700 0.071 0.000 1.068 262 T CA -0.812 61.337 62.100 0.082 0.000 1.018 262 T CB 0.212 69.107 68.868 0.046 0.000 1.009 262 T HN 0.282 nan 8.240 nan 0.000 0.471 263 M N 4.711 124.341 119.600 0.050 0.000 2.248 263 M HA 0.248 4.727 4.480 -0.003 0.000 0.345 263 M C 0.919 177.237 176.300 0.030 0.000 1.243 263 M CA 0.515 55.815 55.300 0.000 0.000 1.090 263 M CB 0.616 33.149 32.600 -0.111 0.000 1.683 263 M HN 0.687 nan 8.290 nan 0.000 0.450 264 K N 1.725 122.170 120.400 0.075 0.000 2.409 264 K HA 0.174 4.493 4.320 -0.003 0.000 0.237 264 K C 0.307 177.076 176.600 0.281 0.000 1.083 264 K CA 0.198 56.588 56.287 0.171 0.000 0.914 264 K CB 0.358 33.006 32.500 0.248 0.000 1.300 264 K HN 0.775 nan 8.250 nan 0.000 0.454 265 H N 0.390 119.544 119.070 0.140 0.000 2.941 265 H HA 0.411 4.965 4.556 -0.003 0.000 0.344 265 H C -1.322 174.139 175.328 0.221 0.000 1.235 265 H CA -0.976 55.185 56.048 0.188 0.000 1.149 265 H CB 1.165 30.982 29.762 0.092 0.000 1.885 265 H HN -0.073 nan 8.280 nan 0.000 0.558 266 K N 0.932 121.387 120.400 0.092 0.000 2.185 266 K HA 0.433 4.752 4.320 -0.003 0.000 0.271 266 K C -0.758 175.737 176.600 -0.174 0.000 1.013 266 K CA -0.482 55.618 56.287 -0.311 0.000 0.943 266 K CB 0.638 32.942 32.500 -0.326 0.000 0.998 266 K HN 0.479 nan 8.250 nan 0.000 0.468 267 L N 2.588 123.691 121.223 -0.200 0.000 2.325 267 L HA 0.398 4.737 4.340 -0.003 0.000 0.278 267 L C 1.009 177.939 176.870 0.099 0.000 1.023 267 L CA -0.129 54.698 54.840 -0.021 0.000 0.811 267 L CB 1.829 43.883 42.059 -0.009 0.000 1.249 267 L HN 1.062 nan 8.230 nan 0.000 0.431 268 G N 1.325 110.236 108.800 0.184 0.000 2.162 268 G HA2 -0.214 3.745 3.960 -0.003 0.000 0.260 268 G HA3 -0.214 3.745 3.960 -0.003 0.000 0.260 268 G C 0.921 175.857 174.900 0.059 0.000 0.976 268 G CA 0.401 45.651 45.100 0.249 0.000 0.655 268 G HN 1.429 nan 8.290 nan 0.000 0.533 269 G N -0.931 107.892 108.800 0.038 0.000 2.187 269 G HA2 0.247 4.206 3.960 -0.003 0.000 0.261 269 G HA3 0.247 4.206 3.960 -0.003 0.000 0.261 269 G C 1.831 176.706 174.900 -0.042 0.000 1.000 269 G CA 1.053 46.153 45.100 0.000 0.000 0.718 269 G HN 2.631 nan 8.290 nan 0.000 0.519 270 G N -1.028 107.736 108.800 -0.060 0.000 2.176 270 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.232 270 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.232 270 G C 1.153 175.971 174.900 -0.137 0.000 0.986 270 G CA 1.198 46.245 45.100 -0.089 0.000 0.643 270 G HN 1.831 nan 8.290 nan 0.000 0.522 271 Q N -0.683 118.981 119.800 -0.227 0.000 2.437 271 Q HA 0.064 4.402 4.340 -0.003 0.000 0.210 271 Q C 1.648 177.324 176.000 -0.541 0.000 0.972 271 Q CA 1.495 57.055 55.803 -0.406 0.000 0.903 271 Q CB -0.265 28.146 28.738 -0.543 0.000 0.967 271 Q HN 0.676 nan 8.270 nan 0.000 0.486 272 Y N 0.062 120.289 120.300 -0.123 0.000 2.481 272 Y HA 0.398 4.946 4.550 -0.003 0.000 0.247 272 Y C 1.248 177.033 175.900 -0.193 0.000 1.151 272 Y CA -0.076 57.915 58.100 -0.181 0.000 1.238 272 Y CB 1.244 39.632 38.460 -0.120 0.000 1.179 272 Y HN 0.332 nan 8.280 nan 0.000 0.524 273 G N 0.706 109.473 108.800 -0.054 0.000 2.484 273 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.225 273 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.225 273 G C -0.486 174.377 174.900 -0.062 0.000 1.250 273 G CA -0.731 44.334 45.100 -0.059 0.000 0.926 273 G HN 0.088 nan 8.290 nan 0.000 0.581 274 E N 0.883 121.072 120.200 -0.018 0.000 1.999 274 E HA 0.375 4.723 4.350 -0.003 0.000 0.296 274 E C 0.033 176.637 176.600 0.007 0.000 1.187 274 E CA 0.198 56.614 56.400 0.027 0.000 1.229 274 E CB 0.299 30.093 29.700 0.157 0.000 1.131 274 E HN 0.517 nan 8.360 nan 0.000 0.478 275 V N 2.946 122.728 119.914 -0.221 0.000 2.448 275 V HA 0.344 4.462 4.120 -0.003 0.000 0.295 275 V C -0.658 175.204 176.094 -0.387 0.000 1.025 275 V CA -0.788 61.426 62.300 -0.142 0.000 0.859 275 V CB 0.598 32.383 31.823 -0.062 0.000 0.988 275 V HN 0.281 nan 8.190 nan 0.000 0.431 276 Y N 1.281 121.533 120.300 -0.080 0.000 2.536 276 Y HA 0.502 5.050 4.550 -0.003 0.000 0.347 276 Y C 0.273 176.071 175.900 -0.171 0.000 1.000 276 Y CA -1.056 56.965 58.100 -0.132 0.000 1.051 276 Y CB 1.579 39.968 38.460 -0.120 0.000 1.259 276 Y HN 0.614 nan 8.280 nan 0.000 0.468 277 E N 0.818 120.917 120.200 -0.168 0.000 2.313 277 E HA 0.568 4.916 4.350 -0.003 0.000 0.276 277 E C -0.401 176.106 176.600 -0.155 0.000 1.031 277 E CA -0.232 55.993 56.400 -0.291 0.000 0.857 277 E CB 0.801 30.144 29.700 -0.595 0.000 1.040 277 E HN 0.897 nan 8.360 nan 0.000 0.408 278 G N 1.498 110.217 108.800 -0.135 0.000 2.725 278 G HA2 0.543 4.502 3.960 -0.003 0.000 0.288 278 G HA3 0.543 4.502 3.960 -0.003 0.000 0.288 278 G C -1.450 173.449 174.900 -0.001 0.000 1.399 278 G CA -0.522 44.564 45.100 -0.024 0.000 0.859 278 G HN 0.430 nan 8.290 nan 0.000 0.479 279 V N 0.235 120.201 119.914 0.086 0.000 2.638 279 V HA 0.415 4.534 4.120 -0.003 0.000 0.306 279 V C -0.945 175.306 176.094 0.261 0.000 1.052 279 V CA -0.664 61.714 62.300 0.130 0.000 0.885 279 V CB 2.214 34.081 31.823 0.074 0.000 0.999 279 V HN 0.781 nan 8.190 nan 0.000 0.424 280 W N 5.779 127.122 121.300 0.071 0.000 1.912 280 W HA 0.256 4.915 4.660 -0.003 0.000 0.399 280 W C 1.006 177.568 176.519 0.073 0.000 0.800 280 W CA -0.818 56.589 57.345 0.103 0.000 1.593 280 W CB 0.458 30.032 29.460 0.189 0.000 1.769 280 W HN 0.815 nan 8.180 nan 0.000 0.281 281 K N 2.048 122.403 120.400 -0.075 0.000 2.091 281 K HA -0.409 3.909 4.320 -0.003 0.000 0.225 281 K C 1.941 178.405 176.600 -0.226 0.000 1.028 281 K CA 2.684 58.876 56.287 -0.159 0.000 0.965 281 K CB -0.364 32.002 32.500 -0.224 0.000 0.786 281 K HN 0.370 nan 8.250 nan 0.000 0.459 282 K N 0.458 120.561 120.400 -0.495 0.000 2.005 282 K HA -0.250 4.069 4.320 -0.003 0.000 0.229 282 K C 1.902 178.299 176.600 -0.338 0.000 1.050 282 K CA 2.522 58.476 56.287 -0.555 0.000 0.994 282 K CB -0.351 31.567 32.500 -0.970 0.000 0.736 282 K HN 0.301 nan 8.250 nan 0.000 0.448 283 Y N 0.615 120.939 120.300 0.040 0.000 2.462 283 Y HA 0.212 4.761 4.550 -0.003 0.000 0.293 283 Y C 0.785 176.736 175.900 0.086 0.000 1.195 283 Y CA 0.226 58.383 58.100 0.095 0.000 1.276 283 Y CB 0.094 38.656 38.460 0.169 0.000 1.082 283 Y HN 0.098 nan 8.280 nan 0.000 0.514 284 S N 0.253 116.056 115.700 0.171 0.000 3.419 284 S HA -0.230 4.239 4.470 -0.003 0.000 0.350 284 S C 0.055 174.756 174.600 0.167 0.000 1.128 284 S CA 0.439 58.714 58.200 0.126 0.000 0.999 284 S CB -1.550 61.697 63.200 0.078 0.000 0.923 284 S HN 0.433 nan 8.310 nan 0.000 0.522 285 L N 2.125 123.506 121.223 0.264 0.000 2.305 285 L HA 0.539 4.877 4.340 -0.003 0.000 0.281 285 L C 0.647 177.620 176.870 0.172 0.000 1.085 285 L CA 0.429 55.398 54.840 0.216 0.000 0.813 285 L CB 1.148 43.351 42.059 0.239 0.000 1.157 285 L HN 0.198 nan 8.230 nan 0.000 0.436 286 T N 5.125 119.735 114.554 0.094 0.000 2.851 286 T HA 0.560 4.909 4.350 -0.003 0.000 0.298 286 T C -0.260 174.458 174.700 0.029 0.000 0.977 286 T CA 0.063 62.159 62.100 -0.005 0.000 1.126 286 T CB 0.093 68.895 68.868 -0.109 0.000 0.916 286 T HN 0.689 nan 8.240 nan 0.000 0.529 287 V N 1.760 121.661 119.914 -0.022 0.000 3.167 287 V HA 1.013 5.131 4.120 -0.003 0.000 0.310 287 V C -0.518 175.594 176.094 0.030 0.000 1.207 287 V CA -1.286 61.045 62.300 0.051 0.000 1.059 287 V CB 1.420 33.266 31.823 0.039 0.000 1.079 287 V HN 1.102 nan 8.190 nan 0.000 0.446 288 A N 0.817 123.702 122.820 0.108 0.000 2.331 288 A HA 0.876 5.194 4.320 -0.003 0.000 0.320 288 A C -0.821 176.783 177.584 0.034 0.000 1.138 288 A CA -0.655 51.447 52.037 0.108 0.000 0.790 288 A CB 1.451 20.549 19.000 0.162 0.000 1.206 288 A HN 1.374 nan 8.150 nan 0.000 0.470 289 V N 2.690 122.612 119.914 0.013 0.000 2.444 289 V HA 0.428 4.546 4.120 -0.003 0.000 0.294 289 V C -0.256 175.840 176.094 0.004 0.000 1.022 289 V CA -0.749 61.530 62.300 -0.035 0.000 0.850 289 V CB 1.680 33.403 31.823 -0.167 0.000 0.992 289 V HN 0.906 nan 8.190 nan 0.000 0.426 290 K N 3.005 123.433 120.400 0.047 0.000 2.234 290 K HA 0.616 4.934 4.320 -0.003 0.000 0.277 290 K C -0.310 176.417 176.600 0.213 0.000 1.038 290 K CA 0.086 56.460 56.287 0.146 0.000 0.888 290 K CB 1.433 34.047 32.500 0.190 0.000 1.091 290 K HN 0.786 nan 8.250 nan 0.000 0.467 291 T N 3.301 117.943 114.554 0.147 0.000 2.942 291 T HA 0.653 5.001 4.350 -0.003 0.000 0.289 291 T C -1.601 173.081 174.700 -0.030 0.000 1.044 291 T CA -0.824 61.330 62.100 0.090 0.000 1.023 291 T CB 0.628 69.502 68.868 0.010 0.000 1.123 291 T HN 0.426 nan 8.240 nan 0.000 0.512 292 L N 3.072 124.200 121.223 -0.157 0.000 2.385 292 L HA 0.588 4.927 4.340 -0.003 0.000 0.273 292 L C -0.068 176.777 176.870 -0.041 0.000 0.990 292 L CA -0.491 54.182 54.840 -0.279 0.000 0.821 292 L CB 1.516 43.108 42.059 -0.779 0.000 1.279 292 L HN 0.722 nan 8.230 nan 0.000 0.412 293 K N 2.478 122.861 120.400 -0.029 0.000 2.229 293 K HA -0.002 4.316 4.320 -0.003 0.000 0.250 293 K C 0.955 177.580 176.600 0.042 0.000 1.016 293 K CA 0.742 57.038 56.287 0.015 0.000 0.866 293 K CB 0.471 32.974 32.500 0.005 0.000 1.028 293 K HN 0.767 nan 8.250 nan 0.000 0.514 294 E N 1.089 121.313 120.200 0.040 0.000 2.028 294 E HA -0.151 4.198 4.350 -0.003 0.000 0.190 294 E C -0.050 176.578 176.600 0.048 0.000 0.984 294 E CA 1.021 57.450 56.400 0.050 0.000 0.800 294 E CB -0.148 29.568 29.700 0.026 0.000 0.758 294 E HN 0.615 nan 8.360 nan 0.000 0.448 295 D N 2.075 122.491 120.400 0.026 0.000 2.456 295 D HA 0.103 4.741 4.640 -0.003 0.000 0.219 295 D C -0.323 175.980 176.300 0.004 0.000 1.126 295 D CA -0.245 53.765 54.000 0.017 0.000 0.890 295 D CB 1.032 41.839 40.800 0.012 0.000 1.025 295 D HN 0.219 nan 8.370 nan 0.000 0.511 296 T N -1.879 112.673 114.554 -0.003 0.000 2.843 296 T HA 0.413 4.761 4.350 -0.003 0.000 0.302 296 T C 0.365 175.048 174.700 -0.028 0.000 1.232 296 T CA -0.939 61.148 62.100 -0.023 0.000 1.009 296 T CB 1.622 70.461 68.868 -0.048 0.000 1.254 296 T HN 0.104 nan 8.240 nan 0.000 0.504 297 M N 1.021 120.602 119.600 -0.031 0.000 2.673 297 M HA 0.305 4.783 4.480 -0.003 0.000 0.334 297 M C 0.436 176.715 176.300 -0.034 0.000 1.211 297 M CA -0.076 55.208 55.300 -0.027 0.000 0.962 297 M CB -0.029 32.561 32.600 -0.016 0.000 1.343 297 M HN 0.689 nan 8.290 nan 0.000 0.511 298 E N -0.136 120.031 120.200 -0.054 0.000 2.498 298 E HA 0.122 4.471 4.350 -0.003 0.000 0.203 298 E C 1.913 178.477 176.600 -0.061 0.000 1.013 298 E CA 0.283 56.657 56.400 -0.043 0.000 0.927 298 E CB 0.535 30.211 29.700 -0.040 0.000 1.012 298 E HN 0.178 nan 8.360 nan 0.000 0.482 299 V N 1.498 121.327 119.914 -0.141 0.000 2.250 299 V HA -0.308 3.810 4.120 -0.003 0.000 0.250 299 V C 2.466 178.487 176.094 -0.123 0.000 1.060 299 V CA 2.302 64.447 62.300 -0.259 0.000 1.030 299 V CB -0.390 31.253 31.823 -0.300 0.000 0.643 299 V HN 0.197 nan 8.190 nan 0.000 0.445 300 E N 0.439 120.601 120.200 -0.065 0.000 2.038 300 E HA -0.232 4.117 4.350 -0.003 0.000 0.195 300 E C 2.170 178.767 176.600 -0.005 0.000 1.000 300 E CA 1.910 58.293 56.400 -0.028 0.000 0.803 300 E CB -0.291 29.401 29.700 -0.013 0.000 0.750 300 E HN 0.703 nan 8.360 nan 0.000 0.448 301 E N -0.884 119.321 120.200 0.009 0.000 2.110 301 E HA -0.172 4.177 4.350 -0.003 0.000 0.193 301 E C 1.897 178.514 176.600 0.028 0.000 0.988 301 E CA 0.834 57.244 56.400 0.017 0.000 0.804 301 E CB -0.278 29.435 29.700 0.022 0.000 0.745 301 E HN 0.269 nan 8.360 nan 0.000 0.458 302 F N 1.473 121.354 119.950 -0.115 0.000 2.075 302 F HA -0.175 4.350 4.527 -0.003 0.000 0.297 302 F C 1.922 177.659 175.800 -0.106 0.000 1.113 302 F CA 1.359 59.287 58.000 -0.120 0.000 1.218 302 F CB -0.124 38.763 39.000 -0.189 0.000 0.984 302 F HN -0.090 nan 8.300 nan 0.000 0.472 303 L N -0.074 121.145 121.223 -0.006 0.000 2.083 303 L HA -0.226 4.112 4.340 -0.003 0.000 0.209 303 L C 2.363 179.171 176.870 -0.104 0.000 1.083 303 L CA 1.428 56.231 54.840 -0.062 0.000 0.752 303 L CB -0.717 41.339 42.059 -0.005 0.000 0.899 303 L HN 0.096 nan 8.230 nan 0.000 0.433 304 K N -0.092 120.261 120.400 -0.078 0.000 2.097 304 K HA -0.211 4.107 4.320 -0.003 0.000 0.205 304 K C 2.015 178.548 176.600 -0.112 0.000 1.050 304 K CA 1.194 57.440 56.287 -0.068 0.000 0.938 304 K CB -0.058 32.422 32.500 -0.033 0.000 0.718 304 K HN 0.315 nan 8.250 nan 0.000 0.442 305 E N 0.900 121.000 120.200 -0.167 0.000 2.031 305 E HA -0.205 4.143 4.350 -0.003 0.000 0.193 305 E C 1.995 178.435 176.600 -0.266 0.000 0.994 305 E CA 1.129 57.402 56.400 -0.212 0.000 0.800 305 E CB -0.052 29.490 29.700 -0.265 0.000 0.752 305 E HN 0.300 nan 8.360 nan 0.000 0.447 306 A N 1.206 123.824 122.820 -0.337 0.000 1.908 306 A HA -0.159 4.160 4.320 -0.003 0.000 0.218 306 A C 2.384 179.792 177.584 -0.294 0.000 1.181 306 A CA 1.978 53.814 52.037 -0.334 0.000 0.627 306 A CB -0.806 18.009 19.000 -0.309 0.000 0.818 306 A HN 0.429 nan 8.150 nan 0.000 0.445 307 A N -0.663 122.034 122.820 -0.205 0.000 1.902 307 A HA -0.013 4.305 4.320 -0.003 0.000 0.217 307 A C 2.238 179.729 177.584 -0.156 0.000 1.181 307 A CA 1.822 53.764 52.037 -0.159 0.000 0.623 307 A CB -0.921 18.030 19.000 -0.081 0.000 0.818 307 A HN 0.400 nan 8.150 nan 0.000 0.443 308 V N -0.056 119.778 119.914 -0.133 0.000 2.358 308 V HA -0.297 3.821 4.120 -0.003 0.000 0.246 308 V C 2.599 178.567 176.094 -0.210 0.000 1.047 308 V CA 2.195 64.435 62.300 -0.099 0.000 1.035 308 V CB -0.678 31.094 31.823 -0.085 0.000 0.658 308 V HN 0.583 nan 8.190 nan 0.000 0.452 309 M N -0.765 118.663 119.600 -0.287 0.000 2.358 309 M HA -0.161 4.317 4.480 -0.003 0.000 0.264 309 M C 2.023 178.060 176.300 -0.439 0.000 1.064 309 M CA 1.529 56.624 55.300 -0.342 0.000 1.093 309 M CB -0.403 31.988 32.600 -0.348 0.000 1.401 309 M HN 0.255 nan 8.290 nan 0.000 0.440 310 K N 0.151 120.234 120.400 -0.529 0.000 2.366 310 K HA -0.079 4.239 4.320 -0.003 0.000 0.198 310 K C 1.451 177.932 176.600 -0.198 0.000 1.044 310 K CA 0.838 56.700 56.287 -0.709 0.000 0.973 310 K CB 0.091 32.135 32.500 -0.760 0.000 0.767 310 K HN 0.459 nan 8.250 nan 0.000 0.475 311 E N 0.923 121.053 120.200 -0.116 0.000 2.216 311 E HA 0.029 4.378 4.350 -0.003 0.000 0.192 311 E C 0.717 177.350 176.600 0.056 0.000 0.973 311 E CA 0.108 56.520 56.400 0.021 0.000 0.851 311 E CB 0.099 29.841 29.700 0.070 0.000 0.804 311 E HN 0.312 nan 8.360 nan 0.000 0.477 312 I N -0.296 120.261 120.570 -0.021 0.000 2.519 312 I HA 0.361 4.530 4.170 -0.003 0.000 0.287 312 I C -0.296 175.835 176.117 0.023 0.000 1.047 312 I CA -0.519 60.808 61.300 0.046 0.000 1.381 312 I CB 0.839 38.784 38.000 -0.090 0.000 1.417 312 I HN -0.224 nan 8.210 nan 0.000 0.540 313 K N 5.240 125.658 120.400 0.031 0.000 2.651 313 K HA 0.361 4.679 4.320 -0.003 0.000 0.259 313 K C -1.726 174.678 176.600 -0.327 0.000 1.017 313 K CA -0.561 55.672 56.287 -0.090 0.000 0.897 313 K CB 0.955 33.454 32.500 -0.002 0.000 1.262 313 K HN 0.891 nan 8.250 nan 0.000 0.460 314 H N 4.012 122.797 119.070 -0.476 0.000 3.085 314 H HA 0.235 4.789 4.556 -0.003 0.000 0.356 314 H C -2.494 172.632 175.328 -0.338 0.000 1.178 314 H CA -1.470 54.227 56.048 -0.586 0.000 1.214 314 H CB 2.417 31.584 29.762 -0.991 0.000 1.881 314 H HN 0.304 nan 8.280 nan 0.000 0.538 315 P HA -0.073 nan 4.420 nan 0.000 0.217 315 P C -0.035 177.205 177.300 -0.100 0.000 1.148 315 P CA 1.423 64.360 63.100 -0.272 0.000 0.828 315 P CB 0.277 31.776 31.700 -0.335 0.000 0.783 316 N N -1.295 117.480 118.700 0.126 0.000 2.321 316 N HA 0.220 4.958 4.740 -0.003 0.000 0.242 316 N C -0.458 175.005 175.510 -0.078 0.000 1.141 316 N CA -0.037 53.022 53.050 0.016 0.000 0.864 316 N CB 0.113 38.599 38.487 -0.000 0.000 1.100 316 N HN 0.089 nan 8.380 nan 0.000 0.510 317 L N 0.731 121.900 121.223 -0.090 0.000 2.385 317 L HA 0.461 4.800 4.340 -0.003 0.000 0.273 317 L C -0.234 176.544 176.870 -0.154 0.000 0.990 317 L CA -1.229 53.514 54.840 -0.161 0.000 0.821 317 L CB 2.264 44.209 42.059 -0.191 0.000 1.279 317 L HN -0.135 nan 8.230 nan 0.000 0.412 318 V N 2.527 122.337 119.914 -0.174 0.000 2.625 318 V HA -0.138 3.981 4.120 -0.003 0.000 0.305 318 V C 0.388 176.401 176.094 -0.135 0.000 1.055 318 V CA 0.333 62.540 62.300 -0.155 0.000 1.209 318 V CB 0.627 32.346 31.823 -0.174 0.000 0.877 318 V HN 0.731 nan 8.190 nan 0.000 0.489 319 Q N 4.171 123.911 119.800 -0.100 0.000 2.267 319 Q HA 0.431 4.769 4.340 -0.003 0.000 0.255 319 Q C -0.775 175.194 176.000 -0.051 0.000 0.923 319 Q CA -0.392 55.369 55.803 -0.070 0.000 0.925 319 Q CB 1.404 30.116 28.738 -0.042 0.000 1.195 319 Q HN 0.659 nan 8.270 nan 0.000 0.417 320 L N 4.790 125.978 121.223 -0.059 0.000 2.397 320 L HA 0.204 4.542 4.340 -0.003 0.000 0.271 320 L C -0.398 176.566 176.870 0.158 0.000 1.148 320 L CA 0.626 55.430 54.840 -0.061 0.000 0.825 320 L CB 0.478 42.352 42.059 -0.309 0.000 1.117 320 L HN 0.984 nan 8.230 nan 0.000 0.456 321 L N 3.694 124.990 121.223 0.120 0.000 2.547 321 L HA 0.533 4.871 4.340 -0.003 0.000 0.218 321 L C 0.884 177.868 176.870 0.190 0.000 1.048 321 L CA 0.381 55.291 54.840 0.118 0.000 0.859 321 L CB 0.147 42.159 42.059 -0.078 0.000 1.128 321 L HN 0.811 nan 8.230 nan 0.000 0.483 322 G N -0.235 108.656 108.800 0.152 0.000 2.495 322 G HA2 0.501 4.459 3.960 -0.003 0.000 0.294 322 G HA3 0.501 4.459 3.960 -0.003 0.000 0.294 322 G C -1.861 173.111 174.900 0.120 0.000 1.397 322 G CA 0.097 45.307 45.100 0.184 0.000 0.790 322 G HN -0.093 nan 8.290 nan 0.000 0.486 323 V N -4.090 115.917 119.914 0.156 0.000 3.188 323 V HA 0.798 4.916 4.120 -0.003 0.000 0.305 323 V C -0.866 175.339 176.094 0.184 0.000 1.232 323 V CA -1.117 61.280 62.300 0.162 0.000 1.043 323 V CB 1.498 33.388 31.823 0.111 0.000 1.068 323 V HN 1.260 nan 8.190 nan 0.000 0.439 324 C N 1.997 121.435 119.300 0.229 0.000 2.455 324 C HA 0.686 5.144 4.460 -0.003 0.000 0.321 324 C C 1.227 176.339 174.990 0.203 0.000 1.102 324 C CA 0.302 59.402 59.018 0.136 0.000 1.413 324 C CB 0.188 27.913 27.740 -0.025 0.000 1.952 324 C HN 1.058 nan 8.230 nan 0.000 0.428 325 T N 1.054 115.722 114.554 0.191 0.000 3.038 325 T HA -0.024 4.325 4.350 -0.003 0.000 0.244 325 T C 2.220 177.019 174.700 0.165 0.000 1.016 325 T CA 0.218 62.504 62.100 0.310 0.000 1.098 325 T CB 0.028 69.060 68.868 0.273 0.000 0.954 325 T HN 0.554 nan 8.240 nan 0.000 0.469 326 R N 2.565 123.100 120.500 0.059 0.000 2.206 326 R HA -0.132 4.206 4.340 -0.003 0.000 0.240 326 R C 1.139 177.384 176.300 -0.092 0.000 1.117 326 R CA 1.608 57.710 56.100 0.003 0.000 0.915 326 R CB -1.085 29.203 30.300 -0.020 0.000 0.888 326 R HN 0.664 nan 8.270 nan 0.000 0.432 327 E N 0.781 120.846 120.200 -0.225 0.000 2.254 327 E HA 0.349 4.698 4.350 -0.003 0.000 0.258 327 E C -2.277 173.877 176.600 -0.742 0.000 1.033 327 E CA -2.283 53.916 56.400 -0.335 0.000 0.893 327 E CB 0.317 29.874 29.700 -0.238 0.000 1.204 327 E HN -0.093 nan 8.360 nan 0.000 0.425 328 P HA -0.095 nan 4.420 nan 0.000 0.259 328 P C -2.253 174.629 177.300 -0.697 0.000 1.353 328 P CA -0.072 62.583 63.100 -0.741 0.000 0.727 328 P CB -1.080 30.463 31.700 -0.261 0.000 1.300 329 P HA -0.192 nan 4.420 nan 0.000 0.015 329 P C -0.699 176.579 177.300 -0.037 0.000 0.558 329 P CA 0.920 63.984 63.100 -0.060 0.000 1.033 329 P CB -1.765 29.874 31.700 -0.102 0.000 1.902 330 F N -0.281 119.715 119.950 0.077 0.000 2.572 330 F HA 0.135 4.660 4.527 -0.003 0.000 0.370 330 F C 1.389 177.515 175.800 0.544 0.000 1.103 330 F CA 0.724 58.837 58.000 0.187 0.000 1.286 330 F CB 0.061 39.084 39.000 0.037 0.000 1.105 330 F HN 0.080 nan 8.300 nan 0.000 0.583 331 Y N 3.105 123.653 120.300 0.414 0.000 2.446 331 Y HA 0.611 5.159 4.550 -0.003 0.000 0.345 331 Y C -0.128 175.957 175.900 0.307 0.000 0.984 331 Y CA -1.962 56.341 58.100 0.338 0.000 1.058 331 Y CB 1.678 40.248 38.460 0.184 0.000 1.220 331 Y HN 0.318 nan 8.280 nan 0.000 0.455 332 I N 5.316 126.092 120.570 0.343 0.000 2.439 332 I HA 0.392 4.560 4.170 -0.003 0.000 0.283 332 I C -1.016 175.135 176.117 0.056 0.000 1.023 332 I CA -0.458 60.898 61.300 0.093 0.000 1.100 332 I CB 1.310 39.255 38.000 -0.092 0.000 1.238 332 I HN 0.389 nan 8.210 nan 0.000 0.445 333 I N 5.962 126.550 120.570 0.030 0.000 2.354 333 I HA 0.455 4.623 4.170 -0.003 0.000 0.292 333 I C 0.378 176.476 176.117 -0.033 0.000 0.989 333 I CA -0.146 61.149 61.300 -0.009 0.000 1.188 333 I CB 2.019 39.990 38.000 -0.049 0.000 1.342 333 I HN 0.556 nan 8.210 nan 0.000 0.457 334 T N 1.186 115.726 114.554 -0.024 0.000 2.864 334 T HA 0.496 4.845 4.350 -0.003 0.000 0.289 334 T C -0.461 174.240 174.700 0.003 0.000 1.082 334 T CA -1.038 61.047 62.100 -0.025 0.000 1.009 334 T CB 1.444 70.287 68.868 -0.042 0.000 1.234 334 T HN 0.626 nan 8.240 nan 0.000 0.526 335 E N 0.397 120.595 120.200 -0.003 0.000 2.422 335 E HA 0.315 4.663 4.350 -0.003 0.000 0.260 335 E C -1.133 175.521 176.600 0.092 0.000 1.108 335 E CA -0.788 55.630 56.400 0.030 0.000 0.943 335 E CB 0.288 29.983 29.700 -0.008 0.000 0.961 335 E HN 0.484 nan 8.360 nan 0.000 0.443 336 F N 2.112 122.039 119.950 -0.039 0.000 2.415 336 F HA 0.290 4.815 4.527 -0.003 0.000 0.348 336 F C -0.677 175.103 175.800 -0.034 0.000 1.119 336 F CA -1.343 56.635 58.000 -0.038 0.000 1.069 336 F CB 1.223 40.212 39.000 -0.017 0.000 1.124 336 F HN 0.333 nan 8.300 nan 0.000 0.472 337 M N 6.305 125.489 119.600 -0.694 0.000 2.094 337 M HA 0.132 4.610 4.480 -0.003 0.000 0.348 337 M C 1.418 177.188 176.300 -0.883 0.000 1.267 337 M CA -0.186 54.780 55.300 -0.557 0.000 1.125 337 M CB 0.390 32.774 32.600 -0.360 0.000 1.527 337 M HN 0.779 nan 8.290 nan 0.000 0.447 338 T N -0.156 114.056 114.554 -0.570 0.000 2.778 338 T HA -0.194 4.154 4.350 -0.003 0.000 0.269 338 T C 1.094 175.574 174.700 -0.367 0.000 1.050 338 T CA 1.572 63.420 62.100 -0.421 0.000 1.137 338 T CB -0.403 68.367 68.868 -0.164 0.000 0.860 338 T HN 0.584 nan 8.240 nan 0.000 0.468 339 Y N 2.358 122.552 120.300 -0.176 0.000 2.532 339 Y HA 0.474 5.022 4.550 -0.002 0.000 0.283 339 Y C 1.832 177.712 175.900 -0.033 0.000 1.181 339 Y CA -0.259 57.809 58.100 -0.053 0.000 1.256 339 Y CB -0.340 38.093 38.460 -0.045 0.000 1.112 339 Y HN 0.641 nan 8.280 nan 0.000 0.521 340 G N 1.408 110.189 108.800 -0.032 0.000 2.645 340 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.246 340 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.246 340 G C -0.309 174.602 174.900 0.019 0.000 1.322 340 G CA -0.322 44.780 45.100 0.003 0.000 0.898 340 G HN 0.604 nan 8.290 nan 0.000 0.573 341 N N -0.354 118.400 118.700 0.090 0.000 2.503 341 N HA 0.419 5.157 4.740 -0.003 0.000 0.267 341 N C 1.316 176.900 175.510 0.124 0.000 1.214 341 N CA 0.049 53.159 53.050 0.099 0.000 0.959 341 N CB 1.085 39.695 38.487 0.205 0.000 1.142 341 N HN 1.038 nan 8.380 nan 0.000 0.455 342 L N 1.315 122.585 121.223 0.077 0.000 2.127 342 L HA -0.063 4.275 4.340 -0.003 0.000 0.211 342 L C 1.697 178.673 176.870 0.176 0.000 1.089 342 L CA 1.403 56.306 54.840 0.105 0.000 0.757 342 L CB -0.972 41.103 42.059 0.026 0.000 0.899 342 L HN 0.802 nan 8.230 nan 0.000 0.434 343 L N -0.481 120.833 121.223 0.152 0.000 1.994 343 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 343 L C 2.113 179.082 176.870 0.165 0.000 1.071 343 L CA 2.042 56.976 54.840 0.157 0.000 0.745 343 L CB -1.017 41.132 42.059 0.149 0.000 0.892 343 L HN 0.322 nan 8.230 nan 0.000 0.431 344 D N -1.723 118.779 120.400 0.170 0.000 2.144 344 D HA -0.244 4.395 4.640 -0.003 0.000 0.200 344 D C 2.020 178.429 176.300 0.182 0.000 0.978 344 D CA 1.480 55.575 54.000 0.159 0.000 0.833 344 D CB -0.321 40.573 40.800 0.156 0.000 0.961 344 D HN 0.472 nan 8.370 nan 0.000 0.470 345 Y N 1.654 122.016 120.300 0.103 0.000 2.097 345 Y HA -0.181 4.367 4.550 -0.003 0.000 0.282 345 Y C 2.244 178.210 175.900 0.110 0.000 1.152 345 Y CA 1.399 59.566 58.100 0.111 0.000 1.136 345 Y CB -0.444 38.073 38.460 0.094 0.000 0.975 345 Y HN -0.106 nan 8.280 nan 0.000 0.498 346 L N -0.264 121.054 121.223 0.158 0.000 2.093 346 L HA -0.208 4.131 4.340 -0.003 0.000 0.208 346 L C 2.529 179.460 176.870 0.102 0.000 1.085 346 L CA 1.433 56.340 54.840 0.112 0.000 0.755 346 L CB -0.482 41.662 42.059 0.142 0.000 0.904 346 L HN 0.172 nan 8.230 nan 0.000 0.435 347 R N 0.095 120.648 120.500 0.088 0.000 2.148 347 R HA -0.114 4.224 4.340 -0.003 0.000 0.227 347 R C 1.185 177.492 176.300 0.013 0.000 1.103 347 R CA 1.011 57.151 56.100 0.067 0.000 0.983 347 R CB -0.007 30.341 30.300 0.080 0.000 0.874 347 R HN 0.468 nan 8.270 nan 0.000 0.451 348 E N -0.257 119.932 120.200 -0.018 0.000 2.538 348 E HA 0.047 4.395 4.350 -0.003 0.000 0.207 348 E C 0.244 176.780 176.600 -0.107 0.000 1.002 348 E CA -0.361 56.015 56.400 -0.039 0.000 0.952 348 E CB 0.542 30.246 29.700 0.006 0.000 1.031 348 E HN 0.315 nan 8.360 nan 0.000 0.476 349 C N 0.482 119.666 119.300 -0.193 0.000 2.480 349 C HA 0.401 4.859 4.460 -0.003 0.000 0.358 349 C C 0.551 175.450 174.990 -0.152 0.000 1.309 349 C CA -1.231 57.630 59.018 -0.261 0.000 2.465 349 C CB 0.325 27.793 27.740 -0.453 0.000 2.379 349 C HN 0.169 nan 8.230 nan 0.000 0.642 350 N N 0.532 119.165 118.700 -0.112 0.000 2.437 350 N HA 0.251 4.989 4.740 -0.003 0.000 0.243 350 N C 0.964 176.426 175.510 -0.079 0.000 1.041 350 N CA -0.189 52.816 53.050 -0.075 0.000 0.940 350 N CB 0.186 38.658 38.487 -0.025 0.000 1.133 350 N HN 0.688 nan 8.380 nan 0.000 0.506 351 R N 1.678 122.088 120.500 -0.151 0.000 2.237 351 R HA -0.050 4.288 4.340 -0.003 0.000 0.219 351 R C 0.973 177.233 176.300 -0.067 0.000 1.080 351 R CA 0.799 56.789 56.100 -0.184 0.000 0.995 351 R CB 0.189 30.222 30.300 -0.444 0.000 0.875 351 R HN 0.625 nan 8.270 nan 0.000 0.462 352 Q N 0.477 120.248 119.800 -0.048 0.000 2.172 352 Q HA -0.139 4.200 4.340 -0.003 0.000 0.200 352 Q C 1.778 177.790 176.000 0.020 0.000 0.964 352 Q CA 1.184 56.979 55.803 -0.013 0.000 0.855 352 Q CB 0.052 28.782 28.738 -0.013 0.000 0.918 352 Q HN 0.496 nan 8.270 nan 0.000 0.444 353 E N 0.328 120.547 120.200 0.032 0.000 2.033 353 E HA -0.045 4.303 4.350 -0.003 0.000 0.189 353 E C 0.104 176.744 176.600 0.067 0.000 0.979 353 E CA 0.447 56.894 56.400 0.079 0.000 0.802 353 E CB 0.526 30.292 29.700 0.111 0.000 0.763 353 E HN 0.004 nan 8.360 nan 0.000 0.449 354 V N 4.821 124.768 119.914 0.055 0.000 2.149 354 V HA 0.003 4.121 4.120 -0.003 0.000 0.245 354 V C 0.100 176.263 176.094 0.115 0.000 1.349 354 V CA -0.398 61.922 62.300 0.032 0.000 1.289 354 V CB -0.978 30.919 31.823 0.123 0.000 1.401 354 V HN 0.295 nan 8.190 nan 0.000 0.501 355 N N 3.463 122.198 118.700 0.058 0.000 2.366 355 N HA 0.326 5.064 4.740 -0.003 0.000 0.277 355 N C 1.392 176.954 175.510 0.087 0.000 1.275 355 N CA 0.051 53.153 53.050 0.086 0.000 0.964 355 N CB 0.786 39.305 38.487 0.054 0.000 1.167 355 N HN 0.209 nan 8.380 nan 0.000 0.568 356 A N -0.224 122.647 122.820 0.085 0.000 1.908 356 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 356 A C 2.211 179.849 177.584 0.089 0.000 1.181 356 A CA 2.041 54.121 52.037 0.072 0.000 0.627 356 A CB -1.147 17.890 19.000 0.062 0.000 0.818 356 A HN 0.448 nan 8.150 nan 0.000 0.445 357 V N -0.439 119.538 119.914 0.106 0.000 2.427 357 V HA -0.207 3.911 4.120 -0.003 0.000 0.248 357 V C 2.537 178.762 176.094 0.219 0.000 1.051 357 V CA 1.843 64.254 62.300 0.184 0.000 1.048 357 V CB -0.705 31.210 31.823 0.153 0.000 0.666 357 V HN 0.379 nan 8.190 nan 0.000 0.456 358 V N -0.044 119.933 119.914 0.105 0.000 2.407 358 V HA -0.241 3.878 4.120 -0.003 0.000 0.248 358 V C 2.297 178.407 176.094 0.026 0.000 1.055 358 V CA 1.783 64.108 62.300 0.041 0.000 1.049 358 V CB -0.563 31.144 31.823 -0.194 0.000 0.662 358 V HN 0.454 nan 8.190 nan 0.000 0.455 359 L N -0.838 120.382 121.223 -0.006 0.000 2.046 359 L HA -0.180 4.159 4.340 -0.003 0.000 0.208 359 L C 2.417 179.278 176.870 -0.016 0.000 1.077 359 L CA 1.479 56.279 54.840 -0.068 0.000 0.747 359 L CB -0.567 41.420 42.059 -0.120 0.000 0.896 359 L HN 0.302 nan 8.230 nan 0.000 0.432 360 L N -1.500 119.786 121.223 0.104 0.000 2.093 360 L HA -0.257 4.082 4.340 -0.003 0.000 0.208 360 L C 2.680 179.581 176.870 0.052 0.000 1.085 360 L CA 1.129 56.096 54.840 0.212 0.000 0.755 360 L CB -0.608 41.666 42.059 0.359 0.000 0.904 360 L HN 0.227 nan 8.230 nan 0.000 0.435 361 Y N 0.706 120.855 120.300 -0.253 0.000 2.181 361 Y HA -0.258 4.290 4.550 -0.003 0.000 0.288 361 Y C 2.503 178.182 175.900 -0.369 0.000 1.146 361 Y CA 1.474 59.176 58.100 -0.664 0.000 1.164 361 Y CB -0.289 37.835 38.460 -0.561 0.000 0.982 361 Y HN 0.071 nan 8.280 nan 0.000 0.515 362 M N -0.552 118.849 119.600 -0.332 0.000 2.132 362 M HA -0.154 4.324 4.480 -0.003 0.000 0.263 362 M C 2.443 178.555 176.300 -0.313 0.000 1.065 362 M CA 1.682 56.759 55.300 -0.372 0.000 1.122 362 M CB -0.581 31.878 32.600 -0.234 0.000 1.365 362 M HN 0.359 nan 8.290 nan 0.000 0.411 363 A N -0.033 122.605 122.820 -0.303 0.000 1.930 363 A HA -0.117 4.202 4.320 -0.003 0.000 0.217 363 A C 2.193 179.589 177.584 -0.313 0.000 1.175 363 A CA 2.023 53.813 52.037 -0.411 0.000 0.627 363 A CB -1.034 17.463 19.000 -0.837 0.000 0.815 363 A HN 0.445 nan 8.150 nan 0.000 0.443 364 T N 0.159 114.579 114.554 -0.224 0.000 2.746 364 T HA -0.172 4.176 4.350 -0.003 0.000 0.267 364 T C 2.062 176.753 174.700 -0.014 0.000 1.039 364 T CA 1.731 63.813 62.100 -0.030 0.000 1.142 364 T CB -0.261 68.587 68.868 -0.033 0.000 0.866 364 T HN 0.631 nan 8.240 nan 0.000 0.444 365 Q N 0.232 119.910 119.800 -0.203 0.000 2.084 365 Q HA -0.003 4.335 4.340 -0.003 0.000 0.202 365 Q C 2.384 178.302 176.000 -0.137 0.000 0.978 365 Q CA 1.218 56.903 55.803 -0.197 0.000 0.844 365 Q CB -0.360 28.149 28.738 -0.382 0.000 0.898 365 Q HN 0.518 nan 8.270 nan 0.000 0.426 366 I N 0.853 121.346 120.570 -0.128 0.000 2.252 366 I HA -0.261 3.908 4.170 -0.003 0.000 0.245 366 I C 2.585 178.620 176.117 -0.136 0.000 1.102 366 I CA 1.317 62.569 61.300 -0.081 0.000 1.385 366 I CB -0.433 37.601 38.000 0.056 0.000 1.064 366 I HN 0.223 nan 8.210 nan 0.000 0.414 367 S N -0.572 115.067 115.700 -0.102 0.000 2.419 367 S HA -0.183 4.285 4.470 -0.003 0.000 0.233 367 S C 2.101 176.568 174.600 -0.222 0.000 1.016 367 S CA 1.423 59.460 58.200 -0.273 0.000 0.974 367 S CB -0.472 62.661 63.200 -0.111 0.000 0.786 367 S HN 0.411 nan 8.310 nan 0.000 0.492 368 S N 1.908 117.511 115.700 -0.163 0.000 2.355 368 S HA 0.072 4.541 4.470 -0.003 0.000 0.222 368 S C 2.169 176.517 174.600 -0.420 0.000 1.031 368 S CA 1.104 59.102 58.200 -0.337 0.000 0.993 368 S CB -0.913 62.200 63.200 -0.145 0.000 0.859 368 S HN 0.776 nan 8.310 nan 0.000 0.453 369 A N 1.892 124.419 122.820 -0.487 0.000 1.902 369 A HA -0.041 4.277 4.320 -0.003 0.000 0.217 369 A C 2.235 179.503 177.584 -0.525 0.000 1.181 369 A CA 1.714 53.308 52.037 -0.739 0.000 0.623 369 A CB -0.595 18.131 19.000 -0.455 0.000 0.818 369 A HN 0.542 nan 8.150 nan 0.000 0.443 370 M N -0.554 118.697 119.600 -0.582 0.000 2.175 370 M HA -0.102 4.376 4.480 -0.003 0.000 0.264 370 M C 1.981 177.909 176.300 -0.621 0.000 1.063 370 M CA 1.690 56.475 55.300 -0.857 0.000 1.119 370 M CB -1.378 30.108 32.600 -1.858 0.000 1.377 370 M HN 0.731 nan 8.290 nan 0.000 0.415 371 E N -0.440 119.532 120.200 -0.381 0.000 2.110 371 E HA -0.250 4.099 4.350 -0.003 0.000 0.193 371 E C 2.090 178.648 176.600 -0.069 0.000 0.988 371 E CA 1.158 57.499 56.400 -0.099 0.000 0.804 371 E CB -0.251 29.409 29.700 -0.068 0.000 0.745 371 E HN 0.473 nan 8.360 nan 0.000 0.458 372 Y N 1.316 121.458 120.300 -0.263 0.000 2.114 372 Y HA -0.215 4.333 4.550 -0.003 0.000 0.284 372 Y C 1.960 177.790 175.900 -0.116 0.000 1.143 372 Y CA 1.889 59.878 58.100 -0.185 0.000 1.135 372 Y CB -0.325 37.926 38.460 -0.348 0.000 0.980 372 Y HN 0.029 nan 8.280 nan 0.000 0.499 373 L N 0.227 121.358 121.223 -0.153 0.000 2.042 373 L HA -0.232 4.107 4.340 -0.003 0.000 0.210 373 L C 2.574 179.424 176.870 -0.033 0.000 1.076 373 L CA 1.950 56.720 54.840 -0.118 0.000 0.749 373 L CB -0.734 41.269 42.059 -0.094 0.000 0.893 373 L HN 0.357 nan 8.230 nan 0.000 0.432 374 E N 0.915 121.097 120.200 -0.029 0.000 2.038 374 E HA -0.268 4.080 4.350 -0.003 0.000 0.195 374 E C 2.115 178.718 176.600 0.004 0.000 1.000 374 E CA 1.545 57.980 56.400 0.058 0.000 0.803 374 E CB 0.071 29.863 29.700 0.153 0.000 0.750 374 E HN 0.390 nan 8.360 nan 0.000 0.448 375 K N -0.263 120.110 120.400 -0.045 0.000 2.211 375 K HA -0.062 4.256 4.320 -0.003 0.000 0.203 375 K C 1.604 178.139 176.600 -0.107 0.000 1.050 375 K CA 0.741 56.990 56.287 -0.064 0.000 0.945 375 K CB 0.150 32.614 32.500 -0.061 0.000 0.732 375 K HN -0.039 nan 8.250 nan 0.000 0.451 376 K N 0.843 121.149 120.400 -0.156 0.000 2.417 376 K HA 0.071 4.389 4.320 -0.003 0.000 0.196 376 K C -0.189 176.331 176.600 -0.133 0.000 1.023 376 K CA 0.067 56.281 56.287 -0.121 0.000 1.122 376 K CB 0.005 32.429 32.500 -0.126 0.000 0.850 376 K HN 0.138 nan 8.250 nan 0.000 0.521 377 N N 0.418 119.050 118.700 -0.112 0.000 2.758 377 N HA -0.196 4.543 4.740 -0.003 0.000 0.248 377 N C -0.882 174.450 175.510 -0.296 0.000 1.076 377 N CA 0.815 53.759 53.050 -0.176 0.000 0.696 377 N CB -1.591 36.764 38.487 -0.219 0.000 0.979 377 N HN 0.133 nan 8.380 nan 0.000 0.550 378 F N 0.050 119.948 119.950 -0.086 0.000 2.575 378 F HA 0.737 5.262 4.527 -0.003 0.000 0.330 378 F C 0.803 176.572 175.800 -0.052 0.000 1.056 378 F CA -1.158 56.787 58.000 -0.093 0.000 0.964 378 F CB 1.211 40.132 39.000 -0.132 0.000 1.258 378 F HN -0.014 nan 8.300 nan 0.000 0.484 379 I N -1.241 119.424 120.570 0.159 0.000 2.730 379 I HA 0.484 4.653 4.170 -0.003 0.000 0.298 379 I C -1.280 174.870 176.117 0.055 0.000 1.089 379 I CA -0.574 60.797 61.300 0.118 0.000 1.041 379 I CB 1.824 39.889 38.000 0.109 0.000 1.235 379 I HN 0.472 nan 8.210 nan 0.000 0.423 380 H N 4.399 123.476 119.070 0.013 0.000 2.488 380 H HA 0.518 5.073 4.556 -0.003 0.000 0.322 380 H C -0.017 175.302 175.328 -0.015 0.000 1.078 380 H CA -0.442 55.589 56.048 -0.028 0.000 1.260 380 H CB 1.963 31.708 29.762 -0.028 0.000 1.425 380 H HN 0.719 nan 8.280 nan 0.000 0.471 381 R N 2.236 122.818 120.500 0.137 0.000 2.297 381 R HA 0.079 4.417 4.340 -0.003 0.000 0.197 381 R C -0.455 176.046 176.300 0.336 0.000 0.943 381 R CA 0.373 56.542 56.100 0.116 0.000 1.038 381 R CB 0.786 31.099 30.300 0.021 0.000 0.957 381 R HN 0.479 nan 8.270 nan 0.000 0.484 382 D N 0.921 121.636 120.400 0.525 0.000 2.952 382 D HA 0.047 4.685 4.640 -0.003 0.000 0.373 382 D C -0.978 175.368 176.300 0.076 0.000 1.360 382 D CA -0.323 53.884 54.000 0.345 0.000 0.788 382 D CB 0.723 41.788 40.800 0.441 0.000 1.192 382 D HN -0.034 nan 8.370 nan 0.000 0.462 383 L N 1.971 123.176 121.223 -0.030 0.000 2.385 383 L HA 0.510 4.849 4.340 -0.003 0.000 0.281 383 L C -0.374 176.511 176.870 0.026 0.000 1.106 383 L CA 0.172 54.909 54.840 -0.171 0.000 0.856 383 L CB 0.176 42.214 42.059 -0.035 0.000 1.186 383 L HN 0.216 nan 8.230 nan 0.000 0.453 384 A N 3.896 126.689 122.820 -0.046 0.000 2.586 384 A HA 0.676 4.994 4.320 -0.003 0.000 0.291 384 A C 0.496 178.086 177.584 0.011 0.000 1.062 384 A CA -0.150 51.866 52.037 -0.034 0.000 0.666 384 A CB 0.250 18.950 19.000 -0.500 0.000 1.281 384 A HN 0.948 nan 8.150 nan 0.000 0.421 385 A N 0.710 123.597 122.820 0.113 0.000 1.978 385 A HA -0.154 4.165 4.320 -0.003 0.000 0.220 385 A C 1.945 179.571 177.584 0.070 0.000 1.170 385 A CA 2.049 54.143 52.037 0.094 0.000 0.636 385 A CB -0.624 18.471 19.000 0.158 0.000 0.810 385 A HN 1.089 nan 8.150 nan 0.000 0.448 386 R N -0.805 119.724 120.500 0.048 0.000 2.189 386 R HA -0.026 4.313 4.340 -0.003 0.000 0.223 386 R C 0.134 176.548 176.300 0.189 0.000 1.092 386 R CA 1.461 57.614 56.100 0.088 0.000 0.989 386 R CB -0.447 29.846 30.300 -0.012 0.000 0.876 386 R HN 0.359 nan 8.270 nan 0.000 0.457 387 N N 0.236 119.006 118.700 0.116 0.000 2.279 387 N HA 0.123 4.861 4.740 -0.003 0.000 0.226 387 N C -0.916 174.569 175.510 -0.041 0.000 1.126 387 N CA -0.083 53.052 53.050 0.143 0.000 0.846 387 N CB 0.620 39.196 38.487 0.149 0.000 1.050 387 N HN 0.137 nan 8.380 nan 0.000 0.502 388 C N 1.102 120.382 119.300 -0.032 0.000 2.417 388 C HA 0.589 5.048 4.460 -0.003 0.000 0.324 388 C C 0.258 175.196 174.990 -0.088 0.000 1.240 388 C CA -0.871 58.090 59.018 -0.094 0.000 1.632 388 C CB 0.841 28.531 27.740 -0.083 0.000 2.241 388 C HN 0.201 nan 8.230 nan 0.000 0.499 389 L N 2.857 123.995 121.223 -0.141 0.000 2.334 389 L HA 0.787 5.125 4.340 -0.003 0.000 0.273 389 L C -0.532 176.229 176.870 -0.181 0.000 1.013 389 L CA -0.623 54.125 54.840 -0.155 0.000 0.816 389 L CB 1.455 43.396 42.059 -0.197 0.000 1.278 389 L HN 0.321 nan 8.230 nan 0.000 0.431 390 V N 0.867 120.668 119.914 -0.189 0.000 2.513 390 V HA 0.772 4.890 4.120 -0.003 0.000 0.299 390 V C 0.458 176.458 176.094 -0.156 0.000 1.035 390 V CA -0.317 61.826 62.300 -0.262 0.000 0.889 390 V CB 1.491 33.005 31.823 -0.515 0.000 0.988 390 V HN 0.935 nan 8.190 nan 0.000 0.440 391 G N 2.316 111.022 108.800 -0.157 0.000 3.217 391 G HA2 0.621 4.579 3.960 -0.003 0.000 0.213 391 G HA3 0.621 4.579 3.960 -0.003 0.000 0.213 391 G C -0.794 174.077 174.900 -0.049 0.000 1.294 391 G CA -0.573 44.509 45.100 -0.030 0.000 0.987 391 G HN 0.573 nan 8.290 nan 0.000 0.584 392 E N 0.733 120.946 120.200 0.022 0.000 2.404 392 E HA 0.179 4.527 4.350 -0.003 0.000 0.261 392 E C 0.173 176.687 176.600 -0.144 0.000 1.074 392 E CA 0.093 56.477 56.400 -0.028 0.000 0.917 392 E CB 0.220 29.946 29.700 0.044 0.000 0.965 392 E HN 0.396 nan 8.360 nan 0.000 0.433 393 N N 3.501 122.049 118.700 -0.253 0.000 2.716 393 N HA -0.243 4.495 4.740 -0.003 0.000 0.250 393 N C -0.804 174.561 175.510 -0.242 0.000 1.033 393 N CA 1.138 53.991 53.050 -0.328 0.000 0.727 393 N CB -1.176 37.240 38.487 -0.117 0.000 0.950 393 N HN 0.619 nan 8.380 nan 0.000 0.541 394 H N -4.413 114.616 119.070 -0.069 0.000 2.992 394 H HA -0.205 4.350 4.556 -0.003 0.000 0.266 394 H C 0.576 175.835 175.328 -0.115 0.000 1.200 394 H CA 1.005 57.017 56.048 -0.060 0.000 1.135 394 H CB -1.627 28.236 29.762 0.169 0.000 1.282 394 H HN 0.470 nan 8.280 nan 0.000 0.351 395 L N 1.069 122.253 121.223 -0.066 0.000 2.455 395 L HA 0.380 4.718 4.340 -0.003 0.000 0.272 395 L C 0.047 176.791 176.870 -0.210 0.000 1.174 395 L CA 0.017 54.781 54.840 -0.126 0.000 0.869 395 L CB 0.868 42.875 42.059 -0.086 0.000 1.130 395 L HN 0.044 nan 8.230 nan 0.000 0.474 396 V N 5.534 125.298 119.914 -0.250 0.000 2.588 396 V HA 0.554 4.672 4.120 -0.003 0.000 0.304 396 V C -0.295 175.679 176.094 -0.201 0.000 1.042 396 V CA -0.880 61.278 62.300 -0.237 0.000 0.877 396 V CB 1.784 33.453 31.823 -0.258 0.000 0.996 396 V HN 0.747 nan 8.190 nan 0.000 0.425 397 K N 2.955 123.245 120.400 -0.183 0.000 2.371 397 K HA 0.719 5.037 4.320 -0.003 0.000 0.251 397 K C -1.307 175.183 176.600 -0.184 0.000 0.934 397 K CA -0.817 55.367 56.287 -0.172 0.000 0.798 397 K CB 2.857 35.259 32.500 -0.163 0.000 1.204 397 K HN 0.402 nan 8.250 nan 0.000 0.427 398 V N 2.021 121.820 119.914 -0.191 0.000 2.607 398 V HA 0.242 4.360 4.120 -0.003 0.000 0.289 398 V C 0.378 176.326 176.094 -0.244 0.000 1.053 398 V CA -0.731 61.445 62.300 -0.207 0.000 0.996 398 V CB 1.329 33.031 31.823 -0.203 0.000 0.995 398 V HN 0.934 nan 8.190 nan 0.000 0.476 399 A N 2.807 125.431 122.820 -0.326 0.000 2.511 399 A HA 0.134 4.452 4.320 -0.003 0.000 0.242 399 A C 0.840 178.102 177.584 -0.537 0.000 1.069 399 A CA -0.118 51.568 52.037 -0.584 0.000 0.763 399 A CB -0.126 18.161 19.000 -1.189 0.000 1.001 399 A HN 0.905 nan 8.150 nan 0.000 0.498 400 D N 0.591 120.687 120.400 -0.507 0.000 2.323 400 D HA 0.098 4.737 4.640 -0.003 0.000 0.209 400 D C 0.586 176.650 176.300 -0.393 0.000 0.973 400 D CA 0.645 54.407 54.000 -0.398 0.000 0.874 400 D CB -0.163 40.463 40.800 -0.289 0.000 0.930 400 D HN 0.580 nan 8.370 nan 0.000 0.521 401 F N -0.915 118.921 119.950 -0.190 0.000 2.399 401 F HA 0.499 5.025 4.527 -0.003 0.000 0.313 401 F C 1.659 177.286 175.800 -0.287 0.000 1.202 401 F CA -0.906 56.976 58.000 -0.197 0.000 1.192 401 F CB 0.005 38.943 39.000 -0.104 0.000 1.256 401 F HN 0.001 nan 8.300 nan 0.000 0.558 402 G N 0.556 109.416 108.800 0.100 0.000 2.148 402 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.254 402 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.254 402 G C -0.345 174.335 174.900 -0.367 0.000 0.981 402 G CA 0.079 45.139 45.100 -0.066 0.000 0.670 402 G HN 0.745 nan 8.290 nan 0.000 0.528 403 L N 1.111 122.112 121.223 -0.370 0.000 2.312 403 L HA 0.623 4.962 4.340 -0.003 0.000 0.281 403 L C 0.208 176.989 176.870 -0.147 0.000 1.070 403 L CA -0.342 54.299 54.840 -0.332 0.000 0.805 403 L CB 1.738 43.547 42.059 -0.417 0.000 1.174 403 L HN 0.123 nan 8.230 nan 0.000 0.434 404 S N 2.081 117.723 115.700 -0.096 0.000 2.532 404 S HA 0.485 4.953 4.470 -0.003 0.000 0.299 404 S C -0.548 174.059 174.600 0.011 0.000 1.105 404 S CA -0.687 57.426 58.200 -0.146 0.000 1.018 404 S CB 2.001 64.799 63.200 -0.671 0.000 1.021 404 S HN 0.466 nan 8.310 nan 0.000 0.483 405 R N 2.540 123.006 120.500 -0.058 0.000 2.357 405 R HA 0.416 4.755 4.340 -0.003 0.000 0.296 405 R C -1.057 175.123 176.300 -0.200 0.000 1.052 405 R CA -0.262 55.611 56.100 -0.377 0.000 0.988 405 R CB 0.116 30.159 30.300 -0.429 0.000 1.025 405 R HN 0.623 nan 8.270 nan 0.000 0.469 406 L N 6.355 127.443 121.223 -0.225 0.000 2.312 406 L HA 0.149 4.487 4.340 -0.003 0.000 0.287 406 L C 0.963 177.768 176.870 -0.108 0.000 1.091 406 L CA -0.505 54.283 54.840 -0.087 0.000 0.846 406 L CB 0.950 42.975 42.059 -0.056 0.000 1.219 406 L HN 0.672 nan 8.230 nan 0.000 0.439 407 M N 0.762 120.325 119.600 -0.063 0.000 2.200 407 M HA 0.014 4.492 4.480 -0.003 0.000 0.265 407 M C 0.946 177.217 176.300 -0.047 0.000 1.066 407 M CA 0.884 56.147 55.300 -0.061 0.000 1.127 407 M CB -0.897 31.682 32.600 -0.035 0.000 1.379 407 M HN 0.682 nan 8.290 nan 0.000 0.420 408 T N -3.161 111.376 114.554 -0.029 0.000 2.894 408 T HA 0.645 4.994 4.350 -0.003 0.000 0.309 408 T C 0.268 174.959 174.700 -0.014 0.000 1.208 408 T CA -0.165 61.921 62.100 -0.023 0.000 1.016 408 T CB 2.206 71.063 68.868 -0.018 0.000 1.192 408 T HN 0.579 nan 8.240 nan 0.000 0.491 409 G N 2.378 111.169 108.800 -0.014 0.000 2.645 409 G HA2 -0.104 3.855 3.960 -0.003 0.000 0.246 409 G HA3 -0.104 3.855 3.960 -0.003 0.000 0.246 409 G C -0.137 174.764 174.900 0.002 0.000 1.322 409 G CA 0.922 46.018 45.100 -0.007 0.000 0.898 409 G HN 1.590 nan 8.290 nan 0.000 0.573 410 D N -1.615 118.794 120.400 0.014 0.000 2.527 410 D HA 0.364 5.002 4.640 -0.003 0.000 0.224 410 D C 0.895 177.233 176.300 0.062 0.000 1.217 410 D CA 0.995 55.014 54.000 0.031 0.000 0.819 410 D CB 0.258 41.072 40.800 0.024 0.000 1.061 410 D HN 0.979 nan 8.370 nan 0.000 0.515 411 T N -2.448 112.145 114.554 0.065 0.000 2.841 411 T HA 0.506 4.854 4.350 -0.003 0.000 0.283 411 T C -1.194 173.598 174.700 0.154 0.000 1.000 411 T CA -0.944 61.218 62.100 0.104 0.000 0.977 411 T CB 1.796 70.691 68.868 0.045 0.000 0.979 411 T HN 0.122 nan 8.240 nan 0.000 0.446 412 Y N 1.937 122.298 120.300 0.102 0.000 2.341 412 Y HA 0.580 5.128 4.550 -0.003 0.000 0.337 412 Y C -0.499 175.501 175.900 0.166 0.000 1.014 412 Y CA -0.547 57.618 58.100 0.108 0.000 1.111 412 Y CB 1.654 40.176 38.460 0.103 0.000 1.194 412 Y HN 0.824 nan 8.280 nan 0.000 0.462 413 T N 6.620 120.829 114.554 -0.576 0.000 2.749 413 T HA 0.670 5.018 4.350 -0.003 0.000 0.287 413 T C -0.101 174.146 174.700 -0.756 0.000 0.970 413 T CA -0.407 61.437 62.100 -0.427 0.000 0.980 413 T CB 0.675 69.415 68.868 -0.214 0.000 0.924 413 T HN 0.863 nan 8.240 nan 0.000 0.456 414 A N 5.216 127.853 122.820 -0.306 0.000 2.332 414 A HA 0.605 4.924 4.320 -0.003 0.000 0.258 414 A C -2.182 175.420 177.584 0.031 0.000 1.087 414 A CA -1.411 50.611 52.037 -0.024 0.000 0.802 414 A CB -0.446 18.844 19.000 0.483 0.000 1.042 414 A HN 0.526 nan 8.150 nan 0.000 0.489 415 P HA 0.223 nan 4.420 nan 0.000 0.265 415 P C -0.152 177.192 177.300 0.075 0.000 1.187 415 P CA 0.518 63.655 63.100 0.063 0.000 0.766 415 P CB 0.397 32.140 31.700 0.071 0.000 0.820 416 A N 3.196 126.042 122.820 0.043 0.000 2.567 416 A HA 0.362 4.680 4.320 -0.003 0.000 0.240 416 A C 1.628 179.243 177.584 0.051 0.000 1.053 416 A CA 0.814 52.876 52.037 0.043 0.000 0.755 416 A CB -1.384 17.629 19.000 0.022 0.000 0.978 416 A HN 0.920 nan 8.150 nan 0.000 0.507 417 G N 0.954 109.791 108.800 0.061 0.000 2.179 417 G HA2 0.112 4.070 3.960 -0.003 0.000 0.260 417 G HA3 0.112 4.070 3.960 -0.003 0.000 0.260 417 G C 0.681 175.627 174.900 0.076 0.000 0.977 417 G CA 0.614 45.748 45.100 0.056 0.000 0.641 417 G HN 2.320 nan 8.290 nan 0.000 0.533 418 A N 0.019 122.912 122.820 0.121 0.000 2.531 418 A HA 0.538 4.856 4.320 -0.003 0.000 0.236 418 A C 0.568 178.256 177.584 0.175 0.000 1.062 418 A CA 0.875 52.986 52.037 0.124 0.000 0.760 418 A CB 0.261 19.408 19.000 0.244 0.000 0.995 418 A HN 0.490 nan 8.150 nan 0.000 0.501 419 K N 1.059 121.464 120.400 0.009 0.000 2.270 419 K HA 0.615 4.934 4.320 -0.003 0.000 0.255 419 K C -1.569 174.987 176.600 -0.073 0.000 0.936 419 K CA -0.148 56.187 56.287 0.079 0.000 0.809 419 K CB 1.612 34.129 32.500 0.029 0.000 1.131 419 K HN 0.553 nan 8.250 nan 0.000 0.427 420 F N 1.416 121.447 119.950 0.135 0.000 2.579 420 F HA 0.374 4.899 4.527 -0.003 0.000 0.324 420 F C -1.939 173.961 175.800 0.167 0.000 1.058 420 F CA -2.674 55.427 58.000 0.169 0.000 0.944 420 F CB 0.938 40.111 39.000 0.290 0.000 1.245 420 F HN 0.308 nan 8.300 nan 0.000 0.477 421 P HA 0.193 nan 4.420 nan 0.000 0.264 421 P C 0.994 178.557 177.300 0.438 0.000 1.236 421 P CA 0.419 63.731 63.100 0.353 0.000 0.811 421 P CB 0.142 32.018 31.700 0.294 0.000 0.840 422 I N 2.484 123.240 120.570 0.309 0.000 2.145 422 I HA -0.357 3.811 4.170 -0.003 0.000 0.244 422 I C 1.880 178.109 176.117 0.187 0.000 1.075 422 I CA 1.756 63.178 61.300 0.204 0.000 1.332 422 I CB -0.385 37.678 38.000 0.105 0.000 1.033 422 I HN 0.378 nan 8.210 nan 0.000 0.410 423 K N -0.584 119.955 120.400 0.232 0.000 2.442 423 K HA -0.133 4.185 4.320 -0.003 0.000 0.198 423 K C 1.453 178.097 176.600 0.074 0.000 1.042 423 K CA 0.903 57.222 56.287 0.053 0.000 0.958 423 K CB -0.008 32.426 32.500 -0.111 0.000 0.766 423 K HN 0.503 nan 8.250 nan 0.000 0.474 424 W N 1.098 122.567 121.300 0.281 0.000 3.008 424 W HA 0.127 4.785 4.660 -0.003 0.000 0.355 424 W C -0.130 176.607 176.519 0.364 0.000 1.095 424 W CA -0.157 57.398 57.345 0.350 0.000 1.738 424 W CB 0.653 30.293 29.460 0.300 0.000 1.091 424 W HN -0.204 nan 8.180 nan 0.000 0.574 425 T N 1.447 116.244 114.554 0.405 0.000 2.799 425 T HA 0.514 4.862 4.350 -0.003 0.000 0.286 425 T C 0.410 174.941 174.700 -0.281 0.000 0.973 425 T CA -0.317 61.884 62.100 0.168 0.000 1.035 425 T CB 2.056 71.024 68.868 0.167 0.000 0.932 425 T HN -0.021 nan 8.240 nan 0.000 0.469 426 A N 5.101 127.621 122.820 -0.499 0.000 2.466 426 A HA 0.337 4.656 4.320 -0.003 0.000 0.238 426 A C -1.163 175.909 177.584 -0.854 0.000 1.074 426 A CA -1.058 50.308 52.037 -1.118 0.000 0.774 426 A CB -0.207 18.444 19.000 -0.582 0.000 1.015 426 A HN 0.534 nan 8.150 nan 0.000 0.498 427 P HA -0.237 nan 4.420 nan 0.000 0.215 427 P C 1.420 178.452 177.300 -0.446 0.000 1.157 427 P CA 1.786 64.519 63.100 -0.613 0.000 0.874 427 P CB 0.046 31.154 31.700 -0.986 0.000 0.790 428 E N -0.370 119.510 120.200 -0.532 0.000 2.153 428 E HA -0.128 4.220 4.350 -0.003 0.000 0.194 428 E C 1.621 177.985 176.600 -0.394 0.000 0.988 428 E CA 1.586 57.771 56.400 -0.359 0.000 0.811 428 E CB -1.197 28.356 29.700 -0.246 0.000 0.746 428 E HN 0.183 nan 8.360 nan 0.000 0.466 429 S N 1.065 116.432 115.700 -0.555 0.000 2.395 429 S HA 0.081 4.549 4.470 -0.003 0.000 0.225 429 S C 2.139 176.419 174.600 -0.535 0.000 1.027 429 S CA 0.561 58.276 58.200 -0.808 0.000 0.965 429 S CB -0.168 62.260 63.200 -1.286 0.000 0.812 429 S HN 0.191 nan 8.310 nan 0.000 0.482 430 L N 1.034 122.025 121.223 -0.386 0.000 2.093 430 L HA -0.060 4.278 4.340 -0.003 0.000 0.208 430 L C 2.729 179.385 176.870 -0.357 0.000 1.085 430 L CA 1.176 55.867 54.840 -0.249 0.000 0.755 430 L CB -0.584 41.402 42.059 -0.121 0.000 0.904 430 L HN 0.330 nan 8.230 nan 0.000 0.435 431 A N -0.845 121.662 122.820 -0.521 0.000 1.898 431 A HA -0.121 4.197 4.320 -0.003 0.000 0.214 431 A C 1.566 178.696 177.584 -0.757 0.000 1.183 431 A CA 1.206 52.758 52.037 -0.807 0.000 0.622 431 A CB -0.372 17.944 19.000 -1.140 0.000 0.824 431 A HN 0.489 nan 8.150 nan 0.000 0.444 432 Y N -2.165 118.005 120.300 -0.216 0.000 2.527 432 Y HA 0.307 4.855 4.550 -0.003 0.000 0.247 432 Y C 0.694 176.499 175.900 -0.159 0.000 1.138 432 Y CA -0.183 57.815 58.100 -0.170 0.000 1.228 432 Y CB -0.005 38.358 38.460 -0.161 0.000 1.252 432 Y HN 0.408 nan 8.280 nan 0.000 0.531 433 N N 1.354 119.986 118.700 -0.113 0.000 2.725 433 N HA -0.209 4.530 4.740 -0.003 0.000 0.249 433 N C -0.861 174.627 175.510 -0.038 0.000 1.103 433 N CA 0.400 53.417 53.050 -0.054 0.000 0.707 433 N CB -0.427 38.127 38.487 0.112 0.000 1.043 433 N HN 0.344 nan 8.380 nan 0.000 0.553 434 K N 0.429 120.686 120.400 -0.239 0.000 2.221 434 K HA 0.462 4.781 4.320 -0.003 0.000 0.258 434 K C -1.100 175.307 176.600 -0.320 0.000 0.944 434 K CA -0.347 55.879 56.287 -0.102 0.000 0.823 434 K CB 1.022 33.488 32.500 -0.056 0.000 1.113 434 K HN -0.037 nan 8.250 nan 0.000 0.431 435 F N 0.755 120.725 119.950 0.033 0.000 2.529 435 F HA 0.297 4.822 4.527 -0.003 0.000 0.320 435 F C 0.573 176.439 175.800 0.110 0.000 1.118 435 F CA -0.738 57.304 58.000 0.071 0.000 0.915 435 F CB 1.959 41.032 39.000 0.122 0.000 1.161 435 F HN 0.474 nan 8.300 nan 0.000 0.445 436 S N 1.954 117.786 115.700 0.221 0.000 2.759 436 S HA 0.527 4.995 4.470 -0.003 0.000 0.310 436 S C 0.605 175.327 174.600 0.203 0.000 1.123 436 S CA -0.613 57.690 58.200 0.172 0.000 0.959 436 S CB 1.356 64.609 63.200 0.090 0.000 1.172 436 S HN 0.571 nan 8.310 nan 0.000 0.539 437 I N 1.034 121.709 120.570 0.174 0.000 2.493 437 I HA -0.014 4.154 4.170 -0.003 0.000 0.254 437 I C 1.895 178.129 176.117 0.195 0.000 1.160 437 I CA 1.455 62.891 61.300 0.227 0.000 1.445 437 I CB -0.422 37.703 38.000 0.209 0.000 1.086 437 I HN 0.555 nan 8.210 nan 0.000 0.433 438 K N 0.086 120.554 120.400 0.113 0.000 2.283 438 K HA 0.028 4.346 4.320 -0.003 0.000 0.202 438 K C 2.141 178.834 176.600 0.154 0.000 1.048 438 K CA 1.069 57.399 56.287 0.071 0.000 0.948 438 K CB -0.454 32.073 32.500 0.045 0.000 0.742 438 K HN 0.324 nan 8.250 nan 0.000 0.458 439 S N 1.532 117.341 115.700 0.182 0.000 2.387 439 S HA -0.090 4.378 4.470 -0.003 0.000 0.226 439 S C 1.343 176.165 174.600 0.370 0.000 1.026 439 S CA 1.013 59.342 58.200 0.215 0.000 0.972 439 S CB -0.062 63.238 63.200 0.167 0.000 0.814 439 S HN 0.269 nan 8.310 nan 0.000 0.477 440 D N 1.183 121.818 120.400 0.392 0.000 2.178 440 D HA -0.017 4.621 4.640 -0.003 0.000 0.202 440 D C 1.987 178.621 176.300 0.557 0.000 0.974 440 D CA 0.584 54.884 54.000 0.499 0.000 0.841 440 D CB -0.246 40.882 40.800 0.546 0.000 0.953 440 D HN 0.174 nan 8.370 nan 0.000 0.478 441 V N 0.972 121.044 119.914 0.263 0.000 2.343 441 V HA -0.198 3.920 4.120 -0.003 0.000 0.247 441 V C 2.182 178.450 176.094 0.290 0.000 1.051 441 V CA 1.222 63.501 62.300 -0.035 0.000 1.036 441 V CB -0.394 31.247 31.823 -0.303 0.000 0.654 441 V HN 0.395 nan 8.190 nan 0.000 0.451 442 W N 1.164 122.593 121.300 0.214 0.000 2.355 442 W HA -0.215 4.444 4.660 -0.002 0.000 0.309 442 W C 2.470 179.254 176.519 0.443 0.000 1.206 442 W CA 2.288 59.837 57.345 0.340 0.000 1.284 442 W CB -0.529 29.091 29.460 0.266 0.000 1.145 442 W HN 0.293 nan 8.180 nan 0.000 0.502 443 A N 0.134 123.405 122.820 0.750 0.000 1.933 443 A HA -0.242 4.077 4.320 -0.003 0.000 0.218 443 A C 1.911 179.823 177.584 0.546 0.000 1.175 443 A CA 1.619 54.061 52.037 0.674 0.000 0.628 443 A CB -1.570 17.785 19.000 0.593 0.000 0.814 443 A HN 0.371 nan 8.150 nan 0.000 0.444 444 F N 1.224 121.395 119.950 0.368 0.000 2.171 444 F HA -0.023 4.502 4.527 -0.003 0.000 0.300 444 F C 2.246 178.148 175.800 0.169 0.000 1.090 444 F CA 1.324 59.490 58.000 0.276 0.000 1.293 444 F CB -0.625 38.600 39.000 0.374 0.000 1.013 444 F HN 0.200 nan 8.300 nan 0.000 0.486 445 G N -0.105 108.776 108.800 0.134 0.000 2.418 445 G HA2 -0.215 3.744 3.960 -0.003 0.000 0.217 445 G HA3 -0.215 3.744 3.960 -0.003 0.000 0.217 445 G C 1.730 176.697 174.900 0.111 0.000 1.158 445 G CA 1.198 46.173 45.100 -0.208 0.000 0.771 445 G HN 0.334 nan 8.290 nan 0.000 0.545 446 V N 0.779 120.947 119.914 0.423 0.000 2.358 446 V HA -0.108 4.010 4.120 -0.003 0.000 0.246 446 V C 2.648 178.899 176.094 0.262 0.000 1.047 446 V CA 1.492 64.001 62.300 0.349 0.000 1.035 446 V CB -0.428 31.472 31.823 0.127 0.000 0.658 446 V HN 0.357 nan 8.190 nan 0.000 0.452 447 L N -0.108 121.235 121.223 0.200 0.000 2.046 447 L HA -0.136 4.202 4.340 -0.003 0.000 0.208 447 L C 2.169 178.991 176.870 -0.080 0.000 1.077 447 L CA 1.820 56.722 54.840 0.104 0.000 0.747 447 L CB -0.708 41.352 42.059 0.002 0.000 0.896 447 L HN 0.209 nan 8.230 nan 0.000 0.432 448 L N -2.141 118.920 121.223 -0.270 0.000 2.079 448 L HA -0.256 4.082 4.340 -0.003 0.000 0.210 448 L C 2.404 179.253 176.870 -0.036 0.000 1.081 448 L CA 1.745 56.421 54.840 -0.273 0.000 0.752 448 L CB -0.682 41.186 42.059 -0.319 0.000 0.896 448 L HN 0.485 nan 8.230 nan 0.000 0.433 449 W N 1.256 122.517 121.300 -0.066 0.000 2.381 449 W HA -0.169 4.490 4.660 -0.002 0.000 0.301 449 W C 2.473 178.981 176.519 -0.018 0.000 1.205 449 W CA 1.512 58.862 57.345 0.008 0.000 1.285 449 W CB 0.044 29.568 29.460 0.107 0.000 1.133 449 W HN 0.089 nan 8.180 nan 0.000 0.521 450 E N 0.026 120.385 120.200 0.265 0.000 2.085 450 E HA -0.264 4.085 4.350 -0.003 0.000 0.194 450 E C 2.081 178.645 176.600 -0.061 0.000 0.994 450 E CA 1.826 58.320 56.400 0.156 0.000 0.801 450 E CB -0.524 29.336 29.700 0.268 0.000 0.743 450 E HN 0.378 nan 8.360 nan 0.000 0.453 451 I N 1.173 121.678 120.570 -0.108 0.000 2.202 451 I HA -0.241 3.928 4.170 -0.003 0.000 0.242 451 I C 2.585 178.476 176.117 -0.377 0.000 1.091 451 I CA 0.922 62.088 61.300 -0.224 0.000 1.368 451 I CB -0.342 37.528 38.000 -0.217 0.000 1.058 451 I HN 0.066 nan 8.210 nan 0.000 0.410 452 A N 0.466 123.091 122.820 -0.326 0.000 2.024 452 A HA -0.202 4.116 4.320 -0.003 0.000 0.220 452 A C 2.164 179.516 177.584 -0.386 0.000 1.164 452 A CA 2.248 54.075 52.037 -0.350 0.000 0.643 452 A CB -0.983 17.847 19.000 -0.284 0.000 0.806 452 A HN 0.550 nan 8.150 nan 0.000 0.451 453 T N -6.642 107.643 114.554 -0.448 0.000 3.145 453 T HA 0.278 4.626 4.350 -0.003 0.000 0.255 453 T C 0.183 174.861 174.700 -0.037 0.000 1.039 453 T CA 0.045 61.945 62.100 -0.334 0.000 0.928 453 T CB -0.679 67.784 68.868 -0.675 0.000 1.029 453 T HN 0.497 nan 8.240 nan 0.000 0.554 454 Y N 1.236 121.449 120.300 -0.145 0.000 3.234 454 Y HA -0.100 4.449 4.550 -0.003 0.000 0.207 454 Y C 1.387 177.266 175.900 -0.035 0.000 1.316 454 Y CA 0.869 58.924 58.100 -0.075 0.000 1.309 454 Y CB -2.039 36.375 38.460 -0.076 0.000 1.408 454 Y HN 0.740 nan 8.280 nan 0.000 0.544 455 G N -0.537 108.295 108.800 0.054 0.000 2.142 455 G HA2 -0.329 3.629 3.960 -0.003 0.000 0.225 455 G HA3 -0.329 3.629 3.960 -0.003 0.000 0.225 455 G C 0.201 175.182 174.900 0.136 0.000 1.015 455 G CA -0.038 45.129 45.100 0.113 0.000 0.716 455 G HN 0.573 nan 8.290 nan 0.000 0.508 456 M N 1.117 120.773 119.600 0.093 0.000 2.241 456 M HA 0.554 5.032 4.480 -0.003 0.000 0.335 456 M C 0.709 177.210 176.300 0.335 0.000 1.122 456 M CA -0.152 55.245 55.300 0.162 0.000 1.164 456 M CB 0.646 33.284 32.600 0.064 0.000 1.459 456 M HN 0.136 nan 8.290 nan 0.000 0.461 457 S N 4.961 120.850 115.700 0.314 0.000 2.548 457 S HA 0.335 4.804 4.470 -0.003 0.000 0.277 457 S C -2.282 172.465 174.600 0.245 0.000 1.315 457 S CA -1.025 57.353 58.200 0.297 0.000 1.050 457 S CB 0.278 63.618 63.200 0.232 0.000 0.918 457 S HN 0.496 nan 8.310 nan 0.000 0.497 458 P HA 0.062 nan 4.420 nan 0.000 0.272 458 P C -0.712 176.357 177.300 -0.384 0.000 1.230 458 P CA -0.169 62.586 63.100 -0.574 0.000 0.788 458 P CB -0.036 31.182 31.700 -0.803 0.000 0.949 459 Y N -2.151 117.842 120.300 -0.512 0.000 3.054 459 Y HA -0.176 4.372 4.550 -0.002 0.000 0.210 459 Y C -1.278 174.553 175.900 -0.115 0.000 1.212 459 Y CA -0.268 57.676 58.100 -0.259 0.000 1.118 459 Y CB -2.495 35.830 38.460 -0.225 0.000 1.292 459 Y HN 0.391 nan 8.280 nan 0.000 0.533 460 P HA 0.096 nan 4.420 nan 0.000 0.263 460 P C 1.206 178.552 177.300 0.077 0.000 1.195 460 P CA 1.780 64.934 63.100 0.090 0.000 0.762 460 P CB 1.263 33.045 31.700 0.137 0.000 0.799 461 G N 3.302 112.142 108.800 0.066 0.000 2.199 461 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.254 461 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.254 461 G C 0.234 175.145 174.900 0.018 0.000 0.982 461 G CA -0.192 44.934 45.100 0.043 0.000 0.632 461 G HN 0.527 nan 8.290 nan 0.000 0.529 462 I N 1.771 122.350 120.570 0.016 0.000 2.474 462 I HA 0.173 4.341 4.170 -0.003 0.000 0.287 462 I C 0.445 176.539 176.117 -0.040 0.000 1.048 462 I CA -0.556 60.724 61.300 -0.035 0.000 1.383 462 I CB 0.854 38.817 38.000 -0.062 0.000 1.412 462 I HN 0.085 nan 8.210 nan 0.000 0.531 463 D N 6.312 126.678 120.400 -0.057 0.000 2.434 463 D HA 0.006 4.644 4.640 -0.003 0.000 0.252 463 D C 1.104 177.369 176.300 -0.058 0.000 1.185 463 D CA 0.172 54.145 54.000 -0.045 0.000 0.886 463 D CB 1.070 41.842 40.800 -0.046 0.000 1.148 463 D HN 0.458 nan 8.370 nan 0.000 0.483 464 L N 3.309 124.512 121.223 -0.034 0.000 2.129 464 L HA -0.257 4.081 4.340 -0.003 0.000 0.212 464 L C 2.535 179.382 176.870 -0.039 0.000 1.087 464 L CA 1.394 56.213 54.840 -0.035 0.000 0.757 464 L CB -0.527 41.535 42.059 0.004 0.000 0.896 464 L HN 0.465 nan 8.230 nan 0.000 0.434 465 S N -1.291 114.391 115.700 -0.030 0.000 2.474 465 S HA -0.148 4.321 4.470 -0.003 0.000 0.235 465 S C 1.745 176.327 174.600 -0.031 0.000 0.997 465 S CA 0.592 58.776 58.200 -0.025 0.000 0.949 465 S CB -0.086 63.101 63.200 -0.021 0.000 0.766 465 S HN 0.444 nan 8.310 nan 0.000 0.517 466 Q N 0.553 120.318 119.800 -0.058 0.000 2.384 466 Q HA 0.275 4.613 4.340 -0.003 0.000 0.207 466 Q C 2.262 178.198 176.000 -0.106 0.000 0.904 466 Q CA 0.346 56.103 55.803 -0.076 0.000 0.933 466 Q CB -0.434 28.240 28.738 -0.107 0.000 1.077 466 Q HN 0.505 nan 8.270 nan 0.000 0.522 467 V N 0.924 120.757 119.914 -0.135 0.000 2.250 467 V HA -0.328 3.790 4.120 -0.003 0.000 0.250 467 V C 2.092 178.106 176.094 -0.133 0.000 1.060 467 V CA 2.281 64.451 62.300 -0.215 0.000 1.030 467 V CB -0.826 30.834 31.823 -0.271 0.000 0.643 467 V HN 0.305 nan 8.190 nan 0.000 0.445 468 Y N 0.746 120.968 120.300 -0.130 0.000 2.128 468 Y HA -0.280 4.269 4.550 -0.003 0.000 0.284 468 Y C 2.735 178.616 175.900 -0.032 0.000 1.154 468 Y CA 2.408 60.464 58.100 -0.073 0.000 1.149 468 Y CB -0.228 38.186 38.460 -0.076 0.000 0.976 468 Y HN 0.355 nan 8.280 nan 0.000 0.505 469 E N -0.042 120.176 120.200 0.031 0.000 2.077 469 E HA -0.215 4.133 4.350 -0.003 0.000 0.193 469 E C 2.201 178.713 176.600 -0.148 0.000 0.989 469 E CA 1.430 57.802 56.400 -0.047 0.000 0.800 469 E CB -0.311 29.393 29.700 0.006 0.000 0.746 469 E HN 0.582 nan 8.360 nan 0.000 0.452 470 L N 0.576 121.717 121.223 -0.137 0.000 2.012 470 L HA -0.233 4.105 4.340 -0.003 0.000 0.210 470 L C 2.616 179.449 176.870 -0.062 0.000 1.073 470 L CA 0.994 55.761 54.840 -0.122 0.000 0.748 470 L CB -0.383 41.548 42.059 -0.213 0.000 0.891 470 L HN 0.263 nan 8.230 nan 0.000 0.431 471 L N -0.724 120.442 121.223 -0.095 0.000 2.046 471 L HA -0.203 4.135 4.340 -0.003 0.000 0.208 471 L C 2.751 179.491 176.870 -0.216 0.000 1.077 471 L CA 1.070 55.902 54.840 -0.013 0.000 0.747 471 L CB -0.606 41.485 42.059 0.053 0.000 0.896 471 L HN 0.323 nan 8.230 nan 0.000 0.432 472 E N 1.242 121.141 120.200 -0.502 0.000 2.153 472 E HA -0.203 4.146 4.350 -0.003 0.000 0.194 472 E C 1.280 177.479 176.600 -0.668 0.000 0.988 472 E CA 1.220 57.025 56.400 -0.992 0.000 0.811 472 E CB 0.142 29.432 29.700 -0.684 0.000 0.746 472 E HN 0.416 nan 8.360 nan 0.000 0.466 473 K N 1.055 121.248 120.400 -0.346 0.000 2.596 473 K HA 0.018 4.336 4.320 -0.003 0.000 0.211 473 K C -0.488 176.034 176.600 -0.131 0.000 1.046 473 K CA 0.210 56.367 56.287 -0.217 0.000 1.202 473 K CB 0.391 32.812 32.500 -0.131 0.000 0.925 473 K HN 0.001 nan 8.250 nan 0.000 0.486 474 D N -0.386 119.920 120.400 -0.157 0.000 3.012 474 D HA -0.256 4.382 4.640 -0.003 0.000 0.222 474 D C -0.475 175.845 176.300 0.033 0.000 1.167 474 D CA 0.989 54.958 54.000 -0.053 0.000 0.854 474 D CB -1.629 39.135 40.800 -0.061 0.000 1.107 474 D HN 0.400 nan 8.370 nan 0.000 0.421 475 Y N 1.286 121.558 120.300 -0.047 0.000 2.359 475 Y HA 0.369 4.917 4.550 -0.003 0.000 0.330 475 Y C 0.576 176.481 175.900 0.009 0.000 1.143 475 Y CA 0.241 58.332 58.100 -0.015 0.000 1.318 475 Y CB 0.585 39.027 38.460 -0.030 0.000 1.234 475 Y HN -0.165 nan 8.280 nan 0.000 0.522 476 R N 5.776 125.895 120.500 -0.634 0.000 2.668 476 R HA 0.317 4.656 4.340 -0.003 0.000 0.272 476 R C -0.987 174.936 176.300 -0.628 0.000 1.019 476 R CA -1.080 54.755 56.100 -0.441 0.000 0.894 476 R CB 1.831 32.068 30.300 -0.105 0.000 1.228 476 R HN 0.862 nan 8.270 nan 0.000 0.460 477 M N 1.672 120.917 119.600 -0.592 0.000 2.249 477 M HA 0.065 4.543 4.480 -0.003 0.000 0.340 477 M C 0.598 176.920 176.300 0.036 0.000 1.166 477 M CA 0.907 55.931 55.300 -0.460 0.000 1.115 477 M CB 0.280 32.298 32.600 -0.971 0.000 1.606 477 M HN 0.280 nan 8.290 nan 0.000 0.448 478 E N 1.084 121.320 120.200 0.059 0.000 2.342 478 E HA 0.213 4.561 4.350 -0.003 0.000 0.257 478 E C -0.255 176.341 176.600 -0.007 0.000 1.150 478 E CA -0.624 55.813 56.400 0.063 0.000 0.926 478 E CB 0.787 30.480 29.700 -0.011 0.000 1.074 478 E HN 0.424 nan 8.360 nan 0.000 0.449 479 R N 2.096 122.206 120.500 -0.650 0.000 2.458 479 R HA 0.076 4.415 4.340 -0.003 0.000 0.303 479 R C -2.211 173.936 176.300 -0.255 0.000 1.013 479 R CA -1.146 54.469 56.100 -0.808 0.000 1.026 479 R CB 0.095 29.750 30.300 -1.075 0.000 0.948 479 R HN 0.200 nan 8.270 nan 0.000 0.417 480 P HA -0.047 nan 4.420 nan 0.000 0.271 480 P C -1.047 176.168 177.300 -0.142 0.000 1.218 480 P CA -0.191 62.798 63.100 -0.185 0.000 0.780 480 P CB 0.568 32.041 31.700 -0.378 0.000 0.901 481 E N 1.374 121.512 120.200 -0.104 0.000 2.480 481 E HA 0.153 4.502 4.350 -0.003 0.000 0.258 481 E C 1.063 177.629 176.600 -0.057 0.000 0.984 481 E CA 0.876 57.234 56.400 -0.070 0.000 0.930 481 E CB -0.573 29.098 29.700 -0.049 0.000 0.936 481 E HN 0.735 nan 8.360 nan 0.000 0.466 482 G N 3.373 112.146 108.800 -0.045 0.000 2.253 482 G HA2 -0.344 3.614 3.960 -0.003 0.000 0.251 482 G HA3 -0.344 3.614 3.960 -0.003 0.000 0.251 482 G C 0.406 175.292 174.900 -0.024 0.000 0.998 482 G CA 0.036 45.123 45.100 -0.022 0.000 0.621 482 G HN 0.776 nan 8.290 nan 0.000 0.524 483 C N 4.898 124.168 119.300 -0.051 0.000 2.651 483 C HA 0.539 4.997 4.460 -0.003 0.000 0.410 483 C C -0.769 174.213 174.990 -0.014 0.000 1.372 483 C CA -1.363 57.632 59.018 -0.039 0.000 1.707 483 C CB -0.068 27.635 27.740 -0.062 0.000 2.501 483 C HN 0.493 nan 8.230 nan 0.000 0.598 484 P HA 0.058 nan 4.420 nan 0.000 0.268 484 P C 0.413 177.731 177.300 0.030 0.000 1.205 484 P CA 0.542 63.649 63.100 0.011 0.000 0.771 484 P CB 0.615 32.322 31.700 0.011 0.000 0.858 485 E N 3.575 123.791 120.200 0.026 0.000 2.097 485 E HA -0.236 4.113 4.350 -0.003 0.000 0.196 485 E C 1.557 178.186 176.600 0.048 0.000 1.000 485 E CA 1.830 58.265 56.400 0.060 0.000 0.804 485 E CB -0.405 29.316 29.700 0.035 0.000 0.740 485 E HN 0.266 nan 8.360 nan 0.000 0.454 486 K N -0.092 120.303 120.400 -0.009 0.000 2.063 486 K HA -0.100 4.218 4.320 -0.003 0.000 0.208 486 K C 2.224 178.763 176.600 -0.101 0.000 1.048 486 K CA 1.399 57.648 56.287 -0.064 0.000 0.928 486 K CB -0.611 31.835 32.500 -0.091 0.000 0.713 486 K HN 0.155 nan 8.250 nan 0.000 0.442 487 V N 0.532 120.408 119.914 -0.064 0.000 2.358 487 V HA -0.231 3.888 4.120 -0.003 0.000 0.246 487 V C 2.189 178.285 176.094 0.004 0.000 1.047 487 V CA 1.472 63.741 62.300 -0.051 0.000 1.035 487 V CB -0.619 31.238 31.823 0.056 0.000 0.658 487 V HN 0.198 nan 8.190 nan 0.000 0.452 488 Y N 1.370 121.623 120.300 -0.077 0.000 2.293 488 Y HA -0.183 4.365 4.550 -0.003 0.000 0.291 488 Y C 2.439 178.263 175.900 -0.127 0.000 1.137 488 Y CA 1.721 59.771 58.100 -0.084 0.000 1.202 488 Y CB -0.183 38.255 38.460 -0.037 0.000 0.990 488 Y HN 0.392 nan 8.280 nan 0.000 0.537 489 E N -0.145 119.950 120.200 -0.175 0.000 2.106 489 E HA -0.193 4.156 4.350 -0.003 0.000 0.192 489 E C 2.212 178.640 176.600 -0.286 0.000 0.984 489 E CA 1.268 57.520 56.400 -0.247 0.000 0.806 489 E CB -0.251 29.375 29.700 -0.123 0.000 0.750 489 E HN 0.474 nan 8.360 nan 0.000 0.458 490 L N 0.276 121.355 121.223 -0.240 0.000 2.093 490 L HA -0.152 4.186 4.340 -0.003 0.000 0.208 490 L C 2.564 179.250 176.870 -0.307 0.000 1.085 490 L CA 0.768 55.486 54.840 -0.204 0.000 0.755 490 L CB -0.174 41.802 42.059 -0.139 0.000 0.904 490 L HN 0.239 nan 8.230 nan 0.000 0.435 491 M N -0.983 118.348 119.600 -0.448 0.000 2.080 491 M HA -0.208 4.270 4.480 -0.003 0.000 0.260 491 M C 2.432 177.995 176.300 -1.228 0.000 1.068 491 M CA 1.647 56.421 55.300 -0.878 0.000 1.109 491 M CB -0.166 31.929 32.600 -0.841 0.000 1.342 491 M HN 0.121 nan 8.290 nan 0.000 0.405 492 R N -0.122 119.845 120.500 -0.889 0.000 2.120 492 R HA -0.035 4.303 4.340 -0.003 0.000 0.234 492 R C 2.097 178.184 176.300 -0.354 0.000 1.123 492 R CA 1.506 57.265 56.100 -0.569 0.000 0.975 492 R CB -1.195 28.811 30.300 -0.490 0.000 0.866 492 R HN 0.442 nan 8.270 nan 0.000 0.446 493 A N 0.309 122.931 122.820 -0.331 0.000 1.930 493 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 493 A C 2.505 179.977 177.584 -0.187 0.000 1.175 493 A CA 1.408 53.329 52.037 -0.193 0.000 0.627 493 A CB -0.757 18.148 19.000 -0.158 0.000 0.815 493 A HN 0.384 nan 8.150 nan 0.000 0.443 494 C N -2.210 116.891 119.300 -0.331 0.000 2.432 494 C HA -0.082 4.376 4.460 -0.003 0.000 0.280 494 C C 1.409 176.265 174.990 -0.225 0.000 1.353 494 C CA -0.135 58.713 59.018 -0.284 0.000 1.766 494 C CB -1.413 26.093 27.740 -0.390 0.000 1.924 494 C HN 0.808 nan 8.230 nan 0.000 0.509 495 W N 0.892 121.939 121.300 -0.422 0.000 3.269 495 W HA 0.307 4.965 4.660 -0.003 0.000 0.413 495 W C 0.489 176.921 176.519 -0.145 0.000 1.057 495 W CA -0.599 56.275 57.345 -0.784 0.000 1.953 495 W CB -1.168 27.726 29.460 -0.943 0.000 1.053 495 W HN 0.370 nan 8.180 nan 0.000 0.753 496 Q N 0.213 120.148 119.800 0.224 0.000 2.364 496 Q HA -0.099 4.239 4.340 -0.003 0.000 0.267 496 Q C 1.481 177.769 176.000 0.480 0.000 0.999 496 Q CA 0.082 56.055 55.803 0.283 0.000 0.886 496 Q CB 1.037 29.874 28.738 0.165 0.000 1.243 496 Q HN 0.379 nan 8.270 nan 0.000 0.415 497 W N 3.829 125.277 121.300 0.246 0.000 2.333 497 W HA -0.185 4.473 4.660 -0.003 0.000 0.316 497 W C 0.494 177.099 176.519 0.144 0.000 1.215 497 W CA 0.959 58.427 57.345 0.205 0.000 1.278 497 W CB 0.241 29.763 29.460 0.103 0.000 1.154 497 W HN 0.565 nan 8.180 nan 0.000 0.486 498 N N 1.171 119.980 118.700 0.183 0.000 2.420 498 N HA 0.061 4.800 4.740 -0.003 0.000 0.262 498 N C -1.965 173.567 175.510 0.036 0.000 1.144 498 N CA -1.436 51.635 53.050 0.035 0.000 0.952 498 N CB 1.263 39.814 38.487 0.107 0.000 1.081 498 N HN -0.163 nan 8.380 nan 0.000 0.480 499 P HA -0.164 nan 4.420 nan 0.000 0.216 499 P C 1.166 178.479 177.300 0.023 0.000 1.150 499 P CA 1.469 64.576 63.100 0.012 0.000 0.843 499 P CB 0.127 31.809 31.700 -0.031 0.000 0.787 500 S N -1.704 114.005 115.700 0.015 0.000 2.474 500 S HA -0.127 4.341 4.470 -0.003 0.000 0.235 500 S C 1.483 176.096 174.600 0.022 0.000 0.997 500 S CA 1.166 59.376 58.200 0.015 0.000 0.949 500 S CB -0.943 62.265 63.200 0.014 0.000 0.766 500 S HN 0.098 nan 8.310 nan 0.000 0.517 501 D N 1.332 121.755 120.400 0.039 0.000 2.348 501 D HA 0.128 4.766 4.640 -0.003 0.000 0.211 501 D C 0.546 176.861 176.300 0.025 0.000 0.998 501 D CA 0.215 54.239 54.000 0.039 0.000 0.873 501 D CB 0.049 40.888 40.800 0.065 0.000 0.925 501 D HN 0.506 nan 8.370 nan 0.000 0.524 502 R N 1.840 122.357 120.500 0.027 0.000 2.539 502 R HA 0.233 4.571 4.340 -0.003 0.000 0.275 502 R C -2.120 174.152 176.300 -0.047 0.000 1.077 502 R CA -1.203 54.896 56.100 -0.001 0.000 1.097 502 R CB 0.281 30.598 30.300 0.029 0.000 1.018 502 R HN 0.031 nan 8.270 nan 0.000 0.483 503 P HA -0.004 nan 4.420 nan 0.000 0.274 503 P C -0.549 176.657 177.300 -0.156 0.000 1.246 503 P CA -0.351 62.694 63.100 -0.092 0.000 0.795 503 P CB 0.958 32.607 31.700 -0.085 0.000 1.006 504 S N 0.209 115.841 115.700 -0.114 0.000 2.645 504 S HA 0.250 4.718 4.470 -0.003 0.000 0.266 504 S C 1.052 175.555 174.600 -0.162 0.000 1.258 504 S CA -0.402 57.721 58.200 -0.128 0.000 0.990 504 S CB -0.058 63.130 63.200 -0.019 0.000 0.967 504 S HN 0.323 nan 8.310 nan 0.000 0.556 505 F N 0.374 120.300 119.950 -0.039 0.000 2.325 505 F HA 0.066 4.592 4.527 -0.003 0.000 0.299 505 F C 2.697 178.488 175.800 -0.016 0.000 1.090 505 F CA 0.890 58.836 58.000 -0.091 0.000 1.392 505 F CB -0.506 38.413 39.000 -0.135 0.000 1.053 505 F HN 0.767 nan 8.300 nan 0.000 0.521 506 A N 0.218 123.142 122.820 0.174 0.000 1.902 506 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 506 A C 2.051 179.722 177.584 0.145 0.000 1.181 506 A CA 1.774 53.905 52.037 0.156 0.000 0.623 506 A CB -0.613 18.451 19.000 0.106 0.000 0.818 506 A HN 0.406 nan 8.150 nan 0.000 0.443 507 E N -0.339 119.910 120.200 0.081 0.000 2.072 507 E HA -0.100 4.248 4.350 -0.003 0.000 0.191 507 E C 1.890 178.530 176.600 0.067 0.000 0.985 507 E CA 1.063 57.494 56.400 0.051 0.000 0.801 507 E CB -0.268 29.436 29.700 0.008 0.000 0.750 507 E HN 0.687 nan 8.360 nan 0.000 0.452 508 I N 0.722 121.341 120.570 0.082 0.000 2.179 508 I HA -0.291 3.878 4.170 -0.003 0.000 0.242 508 I C 2.628 178.915 176.117 0.285 0.000 1.088 508 I CA 1.477 62.874 61.300 0.161 0.000 1.357 508 I CB -0.324 37.722 38.000 0.076 0.000 1.051 508 I HN 0.166 nan 8.210 nan 0.000 0.409 509 H N 0.842 120.006 119.070 0.157 0.000 2.352 509 H HA -0.263 4.292 4.556 -0.002 0.000 0.299 509 H C 2.161 177.594 175.328 0.174 0.000 1.097 509 H CA 2.204 58.350 56.048 0.164 0.000 1.311 509 H CB -0.096 29.725 29.762 0.099 0.000 1.377 509 H HN 0.215 nan 8.280 nan 0.000 0.504 510 Q N 0.427 120.237 119.800 0.016 0.000 2.084 510 Q HA -0.079 4.260 4.340 -0.003 0.000 0.202 510 Q C 2.397 178.367 176.000 -0.050 0.000 0.978 510 Q CA 1.984 57.756 55.803 -0.052 0.000 0.844 510 Q CB -0.756 27.999 28.738 0.029 0.000 0.898 510 Q HN 0.569 nan 8.270 nan 0.000 0.426 511 A N -0.647 122.161 122.820 -0.020 0.000 1.877 511 A HA -0.135 4.184 4.320 -0.003 0.000 0.216 511 A C 1.958 179.461 177.584 -0.135 0.000 1.186 511 A CA 1.503 53.482 52.037 -0.097 0.000 0.620 511 A CB -0.996 17.909 19.000 -0.157 0.000 0.822 511 A HN 0.486 nan 8.150 nan 0.000 0.443 512 F N -0.246 119.704 119.950 -0.000 0.000 2.186 512 F HA -0.078 4.447 4.527 -0.003 0.000 0.299 512 F C 2.372 178.202 175.800 0.050 0.000 1.090 512 F CA 1.603 59.628 58.000 0.041 0.000 1.307 512 F CB -0.113 38.933 39.000 0.077 0.000 1.019 512 F HN 0.400 nan 8.300 nan 0.000 0.489 513 E N -0.175 120.081 120.200 0.093 0.000 2.077 513 E HA -0.187 4.162 4.350 -0.003 0.000 0.193 513 E C 1.969 178.641 176.600 0.121 0.000 0.989 513 E CA 1.807 58.255 56.400 0.079 0.000 0.800 513 E CB -0.083 29.507 29.700 -0.183 0.000 0.746 513 E HN 0.255 nan 8.360 nan 0.000 0.452 514 T N 0.793 115.368 114.554 0.035 0.000 2.708 514 T HA -0.139 4.209 4.350 -0.003 0.000 0.266 514 T C 1.856 176.568 174.700 0.020 0.000 1.037 514 T CA 1.559 63.666 62.100 0.012 0.000 1.146 514 T CB -0.133 68.722 68.868 -0.023 0.000 0.865 514 T HN 0.215 nan 8.240 nan 0.000 0.435 515 M N 0.035 119.650 119.600 0.025 0.000 2.117 515 M HA 0.004 4.483 4.480 -0.003 0.000 0.262 515 M C 2.111 178.483 176.300 0.119 0.000 1.065 515 M CA 1.504 56.822 55.300 0.031 0.000 1.114 515 M CB -0.458 32.126 32.600 -0.026 0.000 1.361 515 M HN 0.226 nan 8.290 nan 0.000 0.408 516 F N 1.600 121.587 119.950 0.060 0.000 2.102 516 F HA -0.228 4.297 4.527 -0.002 0.000 0.298 516 F C 2.311 178.136 175.800 0.042 0.000 1.105 516 F CA 1.788 59.839 58.000 0.085 0.000 1.239 516 F CB -0.573 38.517 39.000 0.149 0.000 0.991 516 F HN 0.136 nan 8.300 nan 0.000 0.474 517 Q N -0.126 119.564 119.800 -0.182 0.000 2.170 517 Q HA -0.181 4.158 4.340 -0.003 0.000 0.203 517 Q C 1.889 177.756 176.000 -0.222 0.000 0.976 517 Q CA 1.806 57.426 55.803 -0.306 0.000 0.858 517 Q CB -0.263 28.412 28.738 -0.104 0.000 0.907 517 Q HN 0.603 nan 8.270 nan 0.000 0.433 518 E N 0.134 120.260 120.200 -0.123 0.000 2.385 518 E HA 0.051 4.400 4.350 -0.003 0.000 0.194 518 E C 0.030 176.577 176.600 -0.088 0.000 1.013 518 E CA -0.115 56.231 56.400 -0.090 0.000 0.866 518 E CB 0.456 30.124 29.700 -0.052 0.000 0.832 518 E HN 0.039 nan 8.360 nan 0.000 0.500 519 S N 0.925 116.567 115.700 -0.097 0.000 2.565 519 S HA 0.279 4.748 4.470 -0.003 0.000 0.274 519 S C -0.089 174.460 174.600 -0.084 0.000 1.309 519 S CA -0.456 57.708 58.200 -0.061 0.000 1.043 519 S CB 1.536 64.739 63.200 0.004 0.000 0.939 519 S HN -0.046 nan 8.310 nan 0.000 0.504 520 S N 1.807 117.478 115.700 -0.048 0.000 2.532 520 S HA 0.504 4.973 4.470 -0.003 0.000 0.301 520 S C 0.061 174.651 174.600 -0.017 0.000 1.083 520 S CA -0.720 57.453 58.200 -0.045 0.000 1.025 520 S CB 0.787 63.964 63.200 -0.039 0.000 1.056 520 S HN 0.568 nan 8.310 nan 0.000 0.494 521 I N 2.321 122.884 120.570 -0.012 0.000 2.648 521 I HA 0.231 4.400 4.170 -0.003 0.000 0.284 521 I C 0.521 176.640 176.117 0.002 0.000 1.153 521 I CA 0.367 61.670 61.300 0.006 0.000 1.426 521 I CB 0.938 38.944 38.000 0.010 0.000 1.381 521 I HN 0.460 nan 8.210 nan 0.000 0.571 522 S N 4.624 120.328 115.700 0.008 0.000 2.536 522 S HA 0.369 4.838 4.470 -0.003 0.000 0.271 522 S C -0.929 173.675 174.600 0.006 0.000 1.134 522 S CA -0.895 57.307 58.200 0.004 0.000 0.897 522 S CB 1.365 64.566 63.200 0.001 0.000 1.094 522 S HN 0.512 nan 8.310 nan 0.000 0.473 523 D N 0.000 120.401 120.400 0.002 0.000 6.856 523 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 523 D CA 0.000 54.000 54.000 0.001 0.000 0.868 523 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 523 D HN 0.000 nan 8.370 nan 0.000 0.683