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 3biz_1_A DATA FIRST_RESID 293 DATA SEQUENCE SRYTTEFHEL EKIGSXXXXS VFKCVKRLDG CIYAIKRSKK PXXXSVDEQN DATA SEQUENCE ALREVYAHAV LGQHSHVVRY FSAWAEDDHM LIQNEYCNGG SLADAISENY DATA SEQUENCE RIMSYFKEAE LKDLLLQVGR GLRYIHSMSL VHMDIKPSNI FISXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXKVMFKIG DLGHVTRISS PQVEEGDSRF LANEVLQENY DATA SEQUENCE THLPKADIFA LALTVVCAAG AEPLPRNGDQ WHEIRQGRLP RIPQVLSQEF DATA SEQUENCE TELLKVMIHP DPERRPSAMA LVKHSVL 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 293 S HA 0.000 nan 4.470 nan 0.000 0.327 293 S C 0.000 174.681 174.600 0.135 0.000 1.055 293 S CA 0.000 58.276 58.200 0.127 0.000 1.107 293 S CB 0.000 63.303 63.200 0.172 0.000 0.593 294 R N 1.538 122.124 120.500 0.144 0.000 2.094 294 R HA -0.175 4.165 4.340 -0.001 0.000 0.239 294 R C 1.876 178.300 176.300 0.207 0.000 1.137 294 R CA 2.385 58.506 56.100 0.035 0.000 0.943 294 R CB -0.856 29.287 30.300 -0.262 0.000 0.850 294 R HN 0.812 nan 8.270 nan 0.000 0.433 295 Y N 1.217 121.745 120.300 0.379 0.000 2.102 295 Y HA -0.290 4.259 4.550 -0.001 0.000 0.280 295 Y C 2.248 178.319 175.900 0.284 0.000 1.178 295 Y CA 2.572 60.957 58.100 0.475 0.000 1.146 295 Y CB -0.556 38.104 38.460 0.334 0.000 0.968 295 Y HN 0.103 nan 8.280 nan 0.000 0.504 296 T N -1.519 113.135 114.554 0.166 0.000 2.857 296 T HA -0.143 4.206 4.350 -0.001 0.000 0.266 296 T C 1.873 176.552 174.700 -0.036 0.000 1.048 296 T CA 1.747 63.852 62.100 0.008 0.000 1.139 296 T CB -0.528 68.380 68.868 0.067 0.000 0.874 296 T HN 0.392 nan 8.240 nan 0.000 0.455 297 T N 0.770 115.315 114.554 -0.014 0.000 2.896 297 T HA -0.005 4.345 4.350 -0.001 0.000 0.263 297 T C 1.896 176.508 174.700 -0.146 0.000 1.050 297 T CA 1.056 63.118 62.100 -0.064 0.000 1.140 297 T CB -0.064 68.770 68.868 -0.056 0.000 0.877 297 T HN 0.484 nan 8.240 nan 0.000 0.457 298 E N -1.494 118.581 120.200 -0.209 0.000 2.318 298 E HA 0.104 4.454 4.350 -0.001 0.000 0.193 298 E C -0.650 175.512 176.600 -0.731 0.000 0.998 298 E CA 0.265 56.352 56.400 -0.521 0.000 0.859 298 E CB 0.299 29.580 29.700 -0.699 0.000 0.812 298 E HN 0.411 nan 8.360 nan 0.000 0.492 299 F N -0.235 119.597 119.950 -0.197 0.000 2.565 299 F HA 0.285 4.811 4.527 -0.001 0.000 0.313 299 F C -0.061 175.613 175.800 -0.209 0.000 1.091 299 F CA -1.077 56.798 58.000 -0.209 0.000 0.915 299 F CB 1.643 40.453 39.000 -0.318 0.000 1.208 299 F HN -0.041 nan 8.300 nan 0.000 0.453 300 H N 3.031 122.100 119.070 -0.002 0.000 2.640 300 H HA 0.152 4.708 4.556 -0.001 0.000 0.297 300 H C -0.498 174.796 175.328 -0.057 0.000 1.073 300 H CA -0.274 55.741 56.048 -0.054 0.000 1.305 300 H CB 0.920 30.655 29.762 -0.044 0.000 1.404 300 H HN 0.785 nan 8.280 nan 0.000 0.459 301 E N 5.570 125.470 120.200 -0.500 0.000 2.328 301 E HA 0.005 4.354 4.350 -0.001 0.000 0.265 301 E C 0.452 176.863 176.600 -0.315 0.000 1.057 301 E CA -0.208 55.984 56.400 -0.347 0.000 0.916 301 E CB 0.594 30.090 29.700 -0.340 0.000 0.993 301 E HN 0.737 nan 8.360 nan 0.000 0.446 302 L N 3.950 125.135 121.223 -0.063 0.000 2.200 302 L HA 0.131 4.470 4.340 -0.001 0.000 0.200 302 L C 0.585 177.485 176.870 0.049 0.000 1.072 302 L CA 0.607 55.465 54.840 0.029 0.000 0.787 302 L CB -0.062 42.018 42.059 0.034 0.000 0.957 302 L HN 0.645 nan 8.230 nan 0.000 0.459 303 E N -1.186 119.071 120.200 0.095 0.000 2.392 303 E HA 0.184 4.533 4.350 -0.001 0.000 0.281 303 E C -1.241 175.489 176.600 0.216 0.000 1.088 303 E CA -0.866 55.618 56.400 0.140 0.000 0.850 303 E CB 1.338 31.088 29.700 0.083 0.000 1.267 303 E HN -0.174 nan 8.360 nan 0.000 0.438 304 K N 2.079 122.582 120.400 0.173 0.000 2.339 304 K HA 0.246 4.565 4.320 -0.001 0.000 0.286 304 K C 0.615 177.169 176.600 -0.076 0.000 1.050 304 K CA -0.129 56.113 56.287 -0.075 0.000 0.956 304 K CB 0.475 32.895 32.500 -0.133 0.000 0.990 304 K HN 0.660 nan 8.250 nan 0.000 0.475 305 I N 0.106 120.602 120.570 -0.124 0.000 4.154 305 I HA 0.393 4.562 4.170 -0.001 0.000 0.334 305 I C 0.399 176.496 176.117 -0.033 0.000 1.371 305 I CA -0.537 60.753 61.300 -0.016 0.000 1.110 305 I CB 1.074 39.122 38.000 0.079 0.000 1.085 305 I HN 0.513 nan 8.210 nan 0.000 0.398 306 G N 0.237 108.960 108.800 -0.128 0.000 2.733 306 G HA2 0.587 4.546 3.960 -0.001 0.000 0.297 306 G HA3 0.587 4.546 3.960 -0.001 0.000 0.297 306 G C -1.463 173.348 174.900 -0.148 0.000 1.452 306 G CA -0.252 44.798 45.100 -0.083 0.000 0.940 306 G HN 0.070 nan 8.290 nan 0.000 0.547 313 V N 3.197 122.819 119.914 -0.488 0.000 2.555 313 V HA 0.726 4.846 4.120 -0.001 0.000 0.302 313 V C -1.261 174.493 176.094 -0.568 0.000 1.038 313 V CA -0.500 61.600 62.300 -0.333 0.000 0.887 313 V CB 1.233 32.976 31.823 -0.134 0.000 0.991 313 V HN 0.779 nan 8.190 nan 0.000 0.434 314 F N 2.024 121.979 119.950 0.008 0.000 2.563 314 F HA 0.536 5.062 4.527 -0.000 0.000 0.316 314 F C 0.137 175.942 175.800 0.008 0.000 1.076 314 F CA -0.920 57.094 58.000 0.023 0.000 0.921 314 F CB 1.928 40.967 39.000 0.065 0.000 1.209 314 F HN 0.293 nan 8.300 nan 0.000 0.462 315 K N 2.746 123.234 120.400 0.146 0.000 2.285 315 K HA 0.576 4.896 4.320 -0.001 0.000 0.286 315 K C -1.553 175.040 176.600 -0.012 0.000 1.072 315 K CA -0.125 56.130 56.287 -0.053 0.000 0.913 315 K CB 0.271 32.640 32.500 -0.218 0.000 1.067 315 K HN 0.771 nan 8.250 nan 0.000 0.479 316 C N 3.435 122.732 119.300 -0.005 0.000 2.634 316 C HA 0.462 4.922 4.460 -0.001 0.000 0.313 316 C C -0.428 174.644 174.990 0.136 0.000 1.198 316 C CA -1.106 57.945 59.018 0.055 0.000 1.605 316 C CB 1.308 29.054 27.740 0.010 0.000 2.196 316 C HN 0.546 nan 8.230 nan 0.000 0.486 317 V N 2.511 122.528 119.914 0.172 0.000 2.407 317 V HA 0.313 4.432 4.120 -0.001 0.000 0.278 317 V C 0.253 176.506 176.094 0.266 0.000 1.037 317 V CA -0.441 61.961 62.300 0.169 0.000 0.900 317 V CB 1.033 32.904 31.823 0.079 0.000 0.983 317 V HN 0.840 nan 8.190 nan 0.000 0.459 318 K N 4.239 124.818 120.400 0.297 0.000 2.322 318 K HA 0.274 4.594 4.320 -0.001 0.000 0.283 318 K C 1.087 177.621 176.600 -0.111 0.000 1.042 318 K CA -0.337 55.931 56.287 -0.032 0.000 0.958 318 K CB 0.630 33.118 32.500 -0.021 0.000 0.984 318 K HN 0.570 nan 8.250 nan 0.000 0.473 319 R N 2.701 123.068 120.500 -0.220 0.000 2.092 319 R HA -0.123 4.217 4.340 -0.001 0.000 0.231 319 R C 1.895 178.115 176.300 -0.133 0.000 1.119 319 R CA 0.823 56.837 56.100 -0.143 0.000 0.970 319 R CB -0.275 29.938 30.300 -0.145 0.000 0.864 319 R HN 0.540 nan 8.270 nan 0.000 0.440 320 L N 1.709 122.830 121.223 -0.171 0.000 2.072 320 L HA -0.121 4.219 4.340 -0.001 0.000 0.205 320 L C 1.387 178.208 176.870 -0.083 0.000 1.079 320 L CA 1.937 56.701 54.840 -0.127 0.000 0.752 320 L CB -0.222 41.749 42.059 -0.147 0.000 0.906 320 L HN 0.197 nan 8.230 nan 0.000 0.436 321 D N -2.070 118.291 120.400 -0.066 0.000 2.349 321 D HA 0.147 4.786 4.640 -0.001 0.000 0.214 321 D C 1.635 177.925 176.300 -0.016 0.000 1.063 321 D CA 0.628 54.615 54.000 -0.021 0.000 0.847 321 D CB -0.195 40.616 40.800 0.018 0.000 0.933 321 D HN 0.324 nan 8.370 nan 0.000 0.513 322 G N -0.329 108.455 108.800 -0.027 0.000 2.196 322 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.268 322 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.268 322 G C 0.461 175.334 174.900 -0.044 0.000 0.975 322 G CA 0.589 45.669 45.100 -0.034 0.000 0.648 322 G HN 0.518 nan 8.290 nan 0.000 0.538 323 C N 0.370 119.644 119.300 -0.043 0.000 2.382 323 C HA 0.712 5.172 4.460 -0.001 0.000 0.363 323 C C 1.087 175.909 174.990 -0.281 0.000 1.213 323 C CA -0.835 58.056 59.018 -0.213 0.000 2.363 323 C CB 0.702 28.177 27.740 -0.442 0.000 2.397 323 C HN 0.405 nan 8.230 nan 0.000 0.573 324 I N 1.486 121.795 120.570 -0.435 0.000 2.385 324 I HA 0.408 4.577 4.170 -0.001 0.000 0.294 324 I C -0.791 174.975 176.117 -0.584 0.000 0.988 324 I CA -0.087 60.995 61.300 -0.363 0.000 1.265 324 I CB 0.620 38.430 38.000 -0.317 0.000 1.388 324 I HN 0.599 nan 8.210 nan 0.000 0.480 325 Y N 3.218 123.483 120.300 -0.059 0.000 2.576 325 Y HA 0.639 5.188 4.550 -0.001 0.000 0.346 325 Y C 0.111 176.021 175.900 0.017 0.000 1.018 325 Y CA -1.059 57.033 58.100 -0.013 0.000 1.050 325 Y CB 1.922 40.345 38.460 -0.061 0.000 1.280 325 Y HN 0.541 nan 8.280 nan 0.000 0.474 326 A N 3.141 126.122 122.820 0.267 0.000 2.260 326 A HA 0.720 5.039 4.320 -0.001 0.000 0.308 326 A C -0.875 176.773 177.584 0.106 0.000 1.254 326 A CA -0.423 51.723 52.037 0.182 0.000 0.874 326 A CB -0.227 18.853 19.000 0.134 0.000 1.153 326 A HN 0.658 nan 8.150 nan 0.000 0.527 327 I N 2.625 123.246 120.570 0.085 0.000 2.389 327 I HA 0.290 4.460 4.170 -0.001 0.000 0.288 327 I C 0.122 176.267 176.117 0.046 0.000 0.999 327 I CA -0.518 60.797 61.300 0.025 0.000 1.129 327 I CB 1.845 39.843 38.000 -0.002 0.000 1.288 327 I HN 0.687 nan 8.210 nan 0.000 0.444 328 K N 6.974 127.353 120.400 -0.035 0.000 2.227 328 K HA 0.413 4.733 4.320 -0.001 0.000 0.280 328 K C -0.463 176.064 176.600 -0.121 0.000 1.041 328 K CA -0.576 55.680 56.287 -0.051 0.000 0.905 328 K CB 1.125 33.604 32.500 -0.035 0.000 1.068 328 K HN 0.539 nan 8.250 nan 0.000 0.470 329 R N 2.665 123.112 120.500 -0.089 0.000 2.337 329 R HA 0.221 4.560 4.340 -0.001 0.000 0.319 329 R C -1.283 174.993 176.300 -0.039 0.000 0.954 329 R CA -0.317 55.684 56.100 -0.165 0.000 0.840 329 R CB 1.080 31.217 30.300 -0.272 0.000 1.164 329 R HN 0.808 nan 8.270 nan 0.000 0.472 330 S N 1.446 117.144 115.700 -0.002 0.000 2.634 330 S HA 0.682 5.152 4.470 -0.001 0.000 0.296 330 S C -0.562 174.091 174.600 0.088 0.000 1.104 330 S CA -1.044 57.184 58.200 0.046 0.000 0.920 330 S CB 1.599 64.790 63.200 -0.015 0.000 1.111 330 S HN 0.594 nan 8.310 nan 0.000 0.493 331 K N 1.078 121.487 120.400 0.014 0.000 2.322 331 K HA 0.368 4.688 4.320 -0.001 0.000 0.283 331 K C 0.008 176.528 176.600 -0.133 0.000 1.042 331 K CA -0.513 55.680 56.287 -0.157 0.000 0.958 331 K CB -0.044 32.356 32.500 -0.166 0.000 0.984 331 K HN 0.741 nan 8.250 nan 0.000 0.473 332 K N 3.637 123.936 120.400 -0.168 0.000 2.383 332 K HA 0.140 4.460 4.320 -0.001 0.000 0.286 332 K C -1.893 174.652 176.600 -0.092 0.000 1.051 332 K CA -1.239 54.983 56.287 -0.108 0.000 0.974 332 K CB 0.250 32.692 32.500 -0.096 0.000 0.968 332 K HN 0.570 nan 8.250 nan 0.000 0.475 338 V N 1.488 121.388 119.914 -0.023 0.000 2.594 338 V HA -0.115 4.005 4.120 -0.001 0.000 0.253 338 V C 1.862 177.931 176.094 -0.042 0.000 1.069 338 V CA 2.515 64.798 62.300 -0.029 0.000 1.082 338 V CB -1.058 30.750 31.823 -0.026 0.000 0.680 338 V HN 0.928 nan 8.190 nan 0.000 0.469 339 D N -0.633 119.740 120.400 -0.044 0.000 2.162 339 D HA -0.143 4.497 4.640 -0.001 0.000 0.203 339 D C 2.198 178.459 176.300 -0.066 0.000 0.967 339 D CA 0.994 54.960 54.000 -0.057 0.000 0.840 339 D CB -0.059 40.710 40.800 -0.052 0.000 0.972 339 D HN 0.503 nan 8.370 nan 0.000 0.482 340 E N 0.722 120.889 120.200 -0.055 0.000 2.110 340 E HA -0.259 4.091 4.350 -0.001 0.000 0.193 340 E C 1.808 178.365 176.600 -0.072 0.000 0.988 340 E CA 0.957 57.321 56.400 -0.061 0.000 0.804 340 E CB 0.092 29.767 29.700 -0.042 0.000 0.745 340 E HN 0.322 nan 8.360 nan 0.000 0.458 341 Q N 0.075 119.844 119.800 -0.052 0.000 2.124 341 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 341 Q C 1.952 177.905 176.000 -0.078 0.000 0.977 341 Q CA 1.659 57.437 55.803 -0.042 0.000 0.850 341 Q CB -0.141 28.587 28.738 -0.018 0.000 0.901 341 Q HN 0.242 nan 8.270 nan 0.000 0.429 342 N N 0.059 118.705 118.700 -0.090 0.000 2.142 342 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 342 N C 1.555 176.977 175.510 -0.145 0.000 1.023 342 N CA 1.215 54.194 53.050 -0.119 0.000 0.852 342 N CB -0.064 38.350 38.487 -0.123 0.000 0.998 342 N HN 0.239 nan 8.380 nan 0.000 0.424 343 A N 0.389 123.127 122.820 -0.137 0.000 1.902 343 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 343 A C 2.162 179.614 177.584 -0.219 0.000 1.181 343 A CA 1.013 52.961 52.037 -0.148 0.000 0.623 343 A CB -0.744 18.184 19.000 -0.120 0.000 0.818 343 A HN 0.360 nan 8.150 nan 0.000 0.443 344 L N -1.350 119.704 121.223 -0.281 0.000 2.109 344 L HA -0.101 4.239 4.340 -0.001 0.000 0.207 344 L C 2.765 179.183 176.870 -0.754 0.000 1.086 344 L CA 0.936 55.434 54.840 -0.570 0.000 0.760 344 L CB -0.434 41.287 42.059 -0.564 0.000 0.910 344 L HN 0.321 nan 8.230 nan 0.000 0.437 345 R N 0.096 120.387 120.500 -0.349 0.000 2.105 345 R HA -0.239 4.101 4.340 -0.001 0.000 0.239 345 R C 2.186 178.382 176.300 -0.174 0.000 1.135 345 R CA 1.703 57.705 56.100 -0.163 0.000 0.967 345 R CB -0.268 29.987 30.300 -0.074 0.000 0.861 345 R HN 0.430 nan 8.270 nan 0.000 0.442 346 E N 0.387 120.471 120.200 -0.192 0.000 2.058 346 E HA -0.194 4.156 4.350 -0.001 0.000 0.194 346 E C 1.832 178.359 176.600 -0.122 0.000 0.997 346 E CA 1.649 57.962 56.400 -0.144 0.000 0.801 346 E CB 0.115 29.762 29.700 -0.088 0.000 0.746 346 E HN 0.104 nan 8.360 nan 0.000 0.450 347 V N 0.373 120.172 119.914 -0.192 0.000 2.307 347 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 347 V C 2.040 178.033 176.094 -0.168 0.000 1.045 347 V CA 1.990 64.165 62.300 -0.208 0.000 1.024 347 V CB -0.836 30.846 31.823 -0.234 0.000 0.651 347 V HN 0.404 nan 8.190 nan 0.000 0.449 348 Y N 0.445 120.684 120.300 -0.103 0.000 2.181 348 Y HA -0.197 4.353 4.550 -0.001 0.000 0.288 348 Y C 2.647 178.477 175.900 -0.117 0.000 1.146 348 Y CA 0.750 58.792 58.100 -0.096 0.000 1.164 348 Y CB -0.518 37.904 38.460 -0.063 0.000 0.982 348 Y HN 0.242 nan 8.280 nan 0.000 0.515 349 A N 0.023 122.848 122.820 0.009 0.000 1.883 349 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 349 A C 1.871 179.394 177.584 -0.103 0.000 1.186 349 A CA 1.838 53.833 52.037 -0.069 0.000 0.624 349 A CB -1.028 17.886 19.000 -0.143 0.000 0.822 349 A HN 0.463 nan 8.150 nan 0.000 0.444 350 H N -0.411 118.568 119.070 -0.151 0.000 2.352 350 H HA -0.075 4.481 4.556 -0.001 0.000 0.299 350 H C 2.322 177.471 175.328 -0.298 0.000 1.097 350 H CA 1.529 57.444 56.048 -0.222 0.000 1.311 350 H CB -0.385 29.120 29.762 -0.429 0.000 1.377 350 H HN 0.490 nan 8.280 nan 0.000 0.504 351 A N 0.676 123.320 122.820 -0.292 0.000 2.239 351 A HA 0.036 4.356 4.320 -0.001 0.000 0.209 351 A C 2.147 179.762 177.584 0.051 0.000 1.171 351 A CA 1.132 53.087 52.037 -0.137 0.000 0.768 351 A CB -0.294 18.654 19.000 -0.086 0.000 0.790 351 A HN 0.312 nan 8.150 nan 0.000 0.478 352 V N -4.856 115.083 119.914 0.043 0.000 3.556 352 V HA 0.408 4.527 4.120 -0.001 0.000 0.287 352 V C 0.673 176.826 176.094 0.099 0.000 1.422 352 V CA 0.276 62.611 62.300 0.057 0.000 1.038 352 V CB -0.277 31.549 31.823 0.004 0.000 0.850 352 V HN 0.240 nan 8.190 nan 0.000 0.437 353 L N 1.676 122.987 121.223 0.146 0.000 3.154 353 L HA 0.613 4.952 4.340 -0.001 0.000 0.266 353 L C 1.461 178.572 176.870 0.401 0.000 1.300 353 L CA 0.475 55.488 54.840 0.288 0.000 1.028 353 L CB 0.582 42.734 42.059 0.154 0.000 1.412 353 L HN 0.351 nan 8.230 nan 0.000 0.564 354 G N -1.016 107.977 108.800 0.323 0.000 3.502 354 G HA2 0.040 4.000 3.960 -0.001 0.000 0.267 354 G HA3 0.040 4.000 3.960 -0.001 0.000 0.267 354 G C 0.897 175.881 174.900 0.140 0.000 1.090 354 G CA -0.010 45.225 45.100 0.225 0.000 0.795 354 G HN 0.132 nan 8.290 nan 0.000 0.535 355 Q N -0.067 119.831 119.800 0.163 0.000 2.217 355 Q HA 0.133 4.473 4.340 -0.001 0.000 0.217 355 Q C -0.305 175.592 176.000 -0.173 0.000 0.844 355 Q CA -0.102 55.718 55.803 0.029 0.000 0.957 355 Q CB 0.490 29.299 28.738 0.117 0.000 1.127 355 Q HN 0.572 nan 8.270 nan 0.000 0.503 356 H N 0.178 119.037 119.070 -0.351 0.000 2.459 356 H HA 0.195 4.751 4.556 -0.001 0.000 0.332 356 H C 0.641 175.825 175.328 -0.241 0.000 1.094 356 H CA 0.037 55.781 56.048 -0.506 0.000 1.224 356 H CB 1.497 30.692 29.762 -0.944 0.000 1.449 356 H HN 0.001 nan 8.280 nan 0.000 0.484 357 S N 3.112 118.408 115.700 -0.672 0.000 2.474 357 S HA -0.098 4.371 4.470 -0.001 0.000 0.235 357 S C 0.793 175.066 174.600 -0.546 0.000 0.997 357 S CA 0.676 58.558 58.200 -0.530 0.000 0.949 357 S CB -0.080 62.773 63.200 -0.579 0.000 0.766 357 S HN 0.681 nan 8.310 nan 0.000 0.517 358 H N 0.219 119.408 119.070 0.198 0.000 2.486 358 H HA 0.506 5.062 4.556 -0.001 0.000 0.284 358 H C -0.622 174.878 175.328 0.288 0.000 1.103 358 H CA -0.096 56.124 56.048 0.287 0.000 1.089 358 H CB 0.337 30.279 29.762 0.300 0.000 1.603 358 H HN 0.201 nan 8.280 nan 0.000 0.557 359 V N 1.568 121.674 119.914 0.319 0.000 2.588 359 V HA 0.110 4.229 4.120 -0.001 0.000 0.304 359 V C 0.539 176.787 176.094 0.256 0.000 1.042 359 V CA -0.967 61.511 62.300 0.296 0.000 0.877 359 V CB 2.848 34.876 31.823 0.341 0.000 0.996 359 V HN -0.043 nan 8.190 nan 0.000 0.425 360 V N 5.786 125.873 119.914 0.288 0.000 2.583 360 V HA -0.021 4.099 4.120 -0.001 0.000 0.302 360 V C 1.086 177.354 176.094 0.291 0.000 1.033 360 V CA 0.564 63.027 62.300 0.273 0.000 1.194 360 V CB -0.289 31.709 31.823 0.290 0.000 0.879 360 V HN 0.738 nan 8.190 nan 0.000 0.482 361 R N 3.104 123.733 120.500 0.215 0.000 2.582 361 R HA 0.269 4.608 4.340 -0.001 0.000 0.271 361 R C -0.649 175.731 176.300 0.135 0.000 1.078 361 R CA -0.418 55.766 56.100 0.141 0.000 1.127 361 R CB 0.938 31.232 30.300 -0.010 0.000 1.038 361 R HN 0.716 nan 8.270 nan 0.000 0.500 362 Y N 1.778 122.005 120.300 -0.121 0.000 2.387 362 Y HA 0.230 4.780 4.550 -0.001 0.000 0.336 362 Y C -0.430 175.265 175.900 -0.341 0.000 1.067 362 Y CA -0.617 57.389 58.100 -0.157 0.000 1.114 362 Y CB 0.778 39.185 38.460 -0.088 0.000 1.208 362 Y HN 0.510 nan 8.280 nan 0.000 0.458 363 F N 1.658 121.291 119.950 -0.529 0.000 2.490 363 F HA 0.362 4.889 4.527 -0.001 0.000 0.280 363 F C 0.919 176.237 175.800 -0.804 0.000 1.030 363 F CA 0.543 58.227 58.000 -0.526 0.000 1.367 363 F CB 0.106 38.956 39.000 -0.251 0.000 1.131 363 F HN 0.466 nan 8.300 nan 0.000 0.632 364 S N -1.241 114.118 115.700 -0.568 0.000 2.587 364 S HA 0.812 5.281 4.470 -0.001 0.000 0.269 364 S C -1.831 172.905 174.600 0.228 0.000 1.154 364 S CA -0.255 57.855 58.200 -0.150 0.000 0.824 364 S CB 1.255 64.540 63.200 0.141 0.000 1.118 364 S HN 0.321 nan 8.310 nan 0.000 0.462 365 A N 1.470 124.568 122.820 0.464 0.000 2.549 365 A HA 0.909 5.228 4.320 -0.001 0.000 0.297 365 A C -1.569 176.328 177.584 0.521 0.000 1.061 365 A CA -0.585 51.692 52.037 0.401 0.000 0.690 365 A CB 0.838 20.031 19.000 0.322 0.000 1.287 365 A HN 1.481 nan 8.150 nan 0.000 0.402 366 W N -0.434 120.921 121.300 0.091 0.000 2.959 366 W HA 0.780 5.439 4.660 -0.001 0.000 0.358 366 W C -0.756 175.800 176.519 0.061 0.000 1.228 366 W CA -0.438 56.954 57.345 0.078 0.000 1.183 366 W CB 1.088 30.598 29.460 0.082 0.000 1.467 366 W HN 1.318 nan 8.180 nan 0.000 0.578 367 A N 1.879 124.819 122.820 0.200 0.000 2.343 367 A HA 0.803 5.123 4.320 -0.001 0.000 0.316 367 A C -0.893 176.801 177.584 0.185 0.000 1.104 367 A CA -0.584 51.502 52.037 0.081 0.000 0.768 367 A CB 1.338 20.383 19.000 0.076 0.000 1.213 367 A HN 0.777 nan 8.150 nan 0.000 0.456 368 E N 2.570 122.849 120.200 0.130 0.000 2.380 368 E HA 0.492 4.841 4.350 -0.001 0.000 0.281 368 E C -1.201 175.476 176.600 0.128 0.000 0.999 368 E CA -0.627 55.872 56.400 0.166 0.000 0.800 368 E CB 1.211 31.072 29.700 0.267 0.000 1.228 368 E HN 0.518 nan 8.360 nan 0.000 0.436 369 D N 1.068 121.531 120.400 0.106 0.000 3.639 369 D HA -0.297 4.343 4.640 -0.001 0.000 0.162 369 D C 0.313 176.618 176.300 0.009 0.000 1.054 369 D CA 1.756 55.802 54.000 0.077 0.000 1.085 369 D CB -1.314 39.577 40.800 0.152 0.000 0.547 369 D HN 0.814 nan 8.370 nan 0.000 0.595 370 D N 0.592 120.947 120.400 -0.075 0.000 2.738 370 D HA 0.249 4.888 4.640 -0.001 0.000 0.246 370 D C 0.049 176.106 176.300 -0.405 0.000 1.270 370 D CA -0.160 53.722 54.000 -0.197 0.000 0.833 370 D CB -0.346 40.325 40.800 -0.215 0.000 1.040 370 D HN 0.318 nan 8.370 nan 0.000 0.487 371 H N -0.025 119.008 119.070 -0.061 0.000 2.524 371 H HA 0.580 5.135 4.556 -0.001 0.000 0.353 371 H C 0.221 175.463 175.328 -0.143 0.000 1.136 371 H CA -0.570 55.413 56.048 -0.108 0.000 1.193 371 H CB 2.020 31.694 29.762 -0.146 0.000 1.558 371 H HN 0.428 nan 8.280 nan 0.000 0.515 372 M N 1.854 121.424 119.600 -0.049 0.000 2.404 372 M HA 0.553 5.033 4.480 -0.001 0.000 0.338 372 M C -1.417 174.721 176.300 -0.270 0.000 1.150 372 M CA -0.992 54.215 55.300 -0.155 0.000 1.016 372 M CB 1.608 34.134 32.600 -0.123 0.000 1.672 372 M HN 0.158 nan 8.290 nan 0.000 0.448 373 L N 3.806 124.731 121.223 -0.497 0.000 2.362 373 L HA 0.700 5.040 4.340 -0.001 0.000 0.275 373 L C -0.991 175.536 176.870 -0.572 0.000 0.998 373 L CA -0.410 53.984 54.840 -0.744 0.000 0.820 373 L CB 2.267 43.397 42.059 -1.547 0.000 1.270 373 L HN 0.804 nan 8.230 nan 0.000 0.415 374 I N 2.501 122.864 120.570 -0.346 0.000 2.478 374 I HA 0.360 4.529 4.170 -0.001 0.000 0.287 374 I C -0.958 175.110 176.117 -0.082 0.000 1.042 374 I CA -0.189 61.042 61.300 -0.116 0.000 1.067 374 I CB 1.570 39.574 38.000 0.008 0.000 1.233 374 I HN 0.692 nan 8.210 nan 0.000 0.431 375 Q N 6.861 126.673 119.800 0.021 0.000 2.368 375 Q HA 0.404 4.744 4.340 -0.001 0.000 0.256 375 Q C -1.490 174.596 176.000 0.142 0.000 0.980 375 Q CA -0.527 55.298 55.803 0.037 0.000 0.887 375 Q CB 0.945 29.729 28.738 0.077 0.000 1.221 375 Q HN 0.665 nan 8.270 nan 0.000 0.458 376 N N 2.139 120.958 118.700 0.197 0.000 2.453 376 N HA 0.178 4.917 4.740 -0.001 0.000 0.290 376 N C -1.197 174.592 175.510 0.465 0.000 1.250 376 N CA -0.647 52.580 53.050 0.294 0.000 0.815 376 N CB 1.450 39.988 38.487 0.086 0.000 1.381 376 N HN 0.640 nan 8.380 nan 0.000 0.510 377 E N 0.606 121.124 120.200 0.530 0.000 2.465 377 E HA -0.131 4.218 4.350 -0.001 0.000 0.260 377 E C -0.987 175.732 176.600 0.198 0.000 0.980 377 E CA 0.043 56.696 56.400 0.422 0.000 0.927 377 E CB 0.312 30.224 29.700 0.354 0.000 0.934 377 E HN 0.374 nan 8.360 nan 0.000 0.459 378 Y N 4.750 125.049 120.300 -0.002 0.000 2.316 378 Y HA 0.261 4.810 4.550 -0.001 0.000 0.331 378 Y C -0.892 174.991 175.900 -0.028 0.000 1.083 378 Y CA -0.963 57.109 58.100 -0.045 0.000 1.206 378 Y CB 0.710 39.121 38.460 -0.081 0.000 1.195 378 Y HN 0.492 nan 8.280 nan 0.000 0.497 379 C N 7.856 126.738 119.300 -0.697 0.000 2.271 379 C HA 0.168 4.627 4.460 -0.001 0.000 0.323 379 C C 1.169 175.685 174.990 -0.790 0.000 1.245 379 C CA -1.014 57.710 59.018 -0.491 0.000 1.548 379 C CB -0.508 27.145 27.740 -0.144 0.000 2.214 379 C HN 0.941 nan 8.230 nan 0.000 0.477 380 N N 1.669 120.003 118.700 -0.611 0.000 2.571 380 N HA -0.035 4.705 4.740 -0.001 0.000 0.189 380 N C 1.289 176.725 175.510 -0.124 0.000 1.154 380 N CA 0.980 53.798 53.050 -0.387 0.000 0.907 380 N CB -0.068 38.422 38.487 0.005 0.000 0.977 380 N HN 0.796 nan 8.380 nan 0.000 0.449 381 G N -1.255 107.487 108.800 -0.096 0.000 3.042 381 G HA2 0.456 4.415 3.960 -0.001 0.000 0.212 381 G HA3 0.456 4.415 3.960 -0.001 0.000 0.212 381 G C 0.721 175.655 174.900 0.056 0.000 1.166 381 G CA 0.119 45.215 45.100 -0.006 0.000 0.767 381 G HN 0.698 nan 8.290 nan 0.000 0.546 382 G N -0.077 108.765 108.800 0.070 0.000 2.632 382 G HA2 0.083 4.043 3.960 -0.001 0.000 0.224 382 G HA3 0.083 4.043 3.960 -0.001 0.000 0.224 382 G C 0.238 175.288 174.900 0.250 0.000 1.341 382 G CA 0.067 45.266 45.100 0.165 0.000 0.880 382 G HN 1.424 nan 8.290 nan 0.000 0.566 383 S N -1.051 114.746 115.700 0.162 0.000 2.687 383 S HA 0.633 5.103 4.470 -0.001 0.000 0.283 383 S C 1.355 175.954 174.600 -0.001 0.000 1.170 383 S CA 0.231 58.384 58.200 -0.079 0.000 1.008 383 S CB 1.814 64.863 63.200 -0.251 0.000 1.026 383 S HN 1.867 nan 8.310 nan 0.000 0.541 384 L N 1.658 122.849 121.223 -0.053 0.000 2.079 384 L HA 0.053 4.393 4.340 -0.001 0.000 0.210 384 L C 2.616 179.469 176.870 -0.029 0.000 1.081 384 L CA 2.370 57.212 54.840 0.003 0.000 0.752 384 L CB -1.578 40.418 42.059 -0.105 0.000 0.896 384 L HN 0.957 nan 8.230 nan 0.000 0.433 385 A N -0.643 122.127 122.820 -0.084 0.000 1.903 385 A HA -0.276 4.044 4.320 -0.001 0.000 0.219 385 A C 2.019 179.615 177.584 0.020 0.000 1.191 385 A CA 2.230 54.241 52.037 -0.043 0.000 0.638 385 A CB -0.865 18.101 19.000 -0.057 0.000 0.823 385 A HN 0.592 nan 8.150 nan 0.000 0.451 386 D N -0.334 120.093 120.400 0.044 0.000 2.149 386 D HA 0.047 4.687 4.640 -0.001 0.000 0.201 386 D C 2.244 178.613 176.300 0.114 0.000 0.972 386 D CA 1.276 55.322 54.000 0.077 0.000 0.835 386 D CB -0.400 40.450 40.800 0.084 0.000 0.966 386 D HN 0.451 nan 8.370 nan 0.000 0.476 387 A N 1.128 124.037 122.820 0.148 0.000 1.902 387 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 387 A C 2.347 180.082 177.584 0.252 0.000 1.181 387 A CA 0.776 52.944 52.037 0.218 0.000 0.623 387 A CB -0.691 18.501 19.000 0.319 0.000 0.818 387 A HN 0.146 nan 8.150 nan 0.000 0.443 388 I N -0.448 120.237 120.570 0.191 0.000 2.226 388 I HA -0.233 3.936 4.170 -0.001 0.000 0.245 388 I C 2.893 179.133 176.117 0.205 0.000 1.100 388 I CA 1.627 63.030 61.300 0.172 0.000 1.374 388 I CB -0.184 37.837 38.000 0.035 0.000 1.057 388 I HN 0.467 nan 8.210 nan 0.000 0.413 389 S N 0.310 116.095 115.700 0.141 0.000 2.368 389 S HA -0.255 4.215 4.470 -0.001 0.000 0.224 389 S C 2.050 176.768 174.600 0.196 0.000 1.029 389 S CA 1.685 59.968 58.200 0.138 0.000 0.988 389 S CB -0.298 62.939 63.200 0.062 0.000 0.838 389 S HN 0.519 nan 8.310 nan 0.000 0.462 390 E N 0.739 121.038 120.200 0.165 0.000 2.077 390 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 390 E C 1.738 178.438 176.600 0.166 0.000 0.989 390 E CA 1.445 57.934 56.400 0.149 0.000 0.800 390 E CB -0.322 29.448 29.700 0.116 0.000 0.746 390 E HN 0.493 nan 8.360 nan 0.000 0.452 391 N N 0.085 118.913 118.700 0.212 0.000 2.104 391 N HA -0.210 4.530 4.740 -0.001 0.000 0.190 391 N C 1.576 177.228 175.510 0.236 0.000 1.024 391 N CA 1.245 54.421 53.050 0.210 0.000 0.853 391 N CB -0.730 37.970 38.487 0.355 0.000 1.008 391 N HN 0.327 nan 8.380 nan 0.000 0.424 392 Y N 1.817 122.257 120.300 0.234 0.000 2.165 392 Y HA -0.198 4.351 4.550 -0.001 0.000 0.286 392 Y C 2.637 178.630 175.900 0.155 0.000 1.155 392 Y CA 1.821 60.072 58.100 0.252 0.000 1.164 392 Y CB -0.068 38.487 38.460 0.158 0.000 0.978 392 Y HN 0.020 nan 8.280 nan 0.000 0.513 393 R N 0.839 121.462 120.500 0.205 0.000 2.115 393 R HA -0.081 4.259 4.340 -0.001 0.000 0.226 393 R C 1.904 178.206 176.300 0.003 0.000 1.100 393 R CA 1.735 57.897 56.100 0.103 0.000 0.980 393 R CB -0.590 29.785 30.300 0.124 0.000 0.875 393 R HN 0.639 nan 8.270 nan 0.000 0.445 394 I N -2.642 117.918 120.570 -0.016 0.000 3.728 394 I HA 0.220 4.390 4.170 -0.001 0.000 0.307 394 I C 0.338 176.357 176.117 -0.165 0.000 1.276 394 I CA 0.045 61.303 61.300 -0.069 0.000 1.285 394 I CB 0.077 38.048 38.000 -0.048 0.000 1.038 394 I HN 0.041 nan 8.210 nan 0.000 0.445 395 M N 1.350 120.803 119.600 -0.245 0.000 2.537 395 M HA -0.191 4.289 4.480 -0.001 0.000 0.205 395 M C 0.119 175.932 176.300 -0.810 0.000 0.450 395 M CA 0.687 55.726 55.300 -0.435 0.000 0.553 395 M CB -1.702 30.781 32.600 -0.195 0.000 2.046 395 M HN 0.540 nan 8.290 nan 0.000 0.797 396 S N 0.048 115.237 115.700 -0.852 0.000 2.789 396 S HA 0.674 5.144 4.470 -0.001 0.000 0.286 396 S C -0.749 173.568 174.600 -0.471 0.000 1.153 396 S CA -0.628 57.188 58.200 -0.639 0.000 1.084 396 S CB 0.763 63.800 63.200 -0.272 0.000 1.036 396 S HN 0.305 nan 8.310 nan 0.000 0.484 397 Y N 2.063 122.424 120.300 0.102 0.000 2.565 397 Y HA 0.599 5.149 4.550 -0.001 0.000 0.325 397 Y C 0.303 176.359 175.900 0.260 0.000 1.221 397 Y CA -1.485 56.736 58.100 0.202 0.000 1.316 397 Y CB 0.375 38.931 38.460 0.160 0.000 1.404 397 Y HN 0.437 nan 8.280 nan 0.000 0.527 398 F N 2.296 122.370 119.950 0.206 0.000 2.571 398 F HA 0.060 4.587 4.527 -0.001 0.000 0.384 398 F C 0.582 176.449 175.800 0.110 0.000 1.058 398 F CA -0.563 57.512 58.000 0.125 0.000 1.200 398 F CB -0.098 38.959 39.000 0.095 0.000 1.077 398 F HN 0.191 nan 8.300 nan 0.000 0.558 399 K N 2.602 123.108 120.400 0.177 0.000 2.118 399 K HA 0.041 4.360 4.320 -0.001 0.000 0.240 399 K C 1.375 178.024 176.600 0.082 0.000 1.035 399 K CA -0.362 55.994 56.287 0.114 0.000 0.899 399 K CB 0.332 32.858 32.500 0.042 0.000 1.085 399 K HN 0.697 nan 8.250 nan 0.000 0.498 400 E N 0.761 120.970 120.200 0.014 0.000 2.077 400 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 400 E C 1.612 178.089 176.600 -0.204 0.000 0.989 400 E CA 1.427 57.764 56.400 -0.106 0.000 0.800 400 E CB -0.017 29.610 29.700 -0.121 0.000 0.746 400 E HN 0.585 nan 8.360 nan 0.000 0.452 401 A N 0.805 123.555 122.820 -0.117 0.000 1.940 401 A HA -0.240 4.079 4.320 -0.001 0.000 0.219 401 A C 1.902 179.459 177.584 -0.045 0.000 1.176 401 A CA 1.829 53.807 52.037 -0.099 0.000 0.631 401 A CB -0.482 18.485 19.000 -0.055 0.000 0.814 401 A HN 0.381 nan 8.150 nan 0.000 0.446 402 E N -0.458 119.749 120.200 0.013 0.000 2.170 402 E HA 0.021 4.371 4.350 -0.001 0.000 0.191 402 E C 1.865 178.600 176.600 0.225 0.000 0.981 402 E CA 0.515 56.975 56.400 0.100 0.000 0.830 402 E CB -0.174 29.537 29.700 0.017 0.000 0.775 402 E HN 0.617 nan 8.360 nan 0.000 0.470 403 L N 1.054 122.386 121.223 0.181 0.000 2.046 403 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 403 L C 2.298 179.202 176.870 0.057 0.000 1.077 403 L CA 1.289 56.223 54.840 0.156 0.000 0.747 403 L CB -0.281 41.909 42.059 0.219 0.000 0.896 403 L HN 0.022 nan 8.230 nan 0.000 0.432 404 K N -0.328 119.983 120.400 -0.149 0.000 2.057 404 K HA -0.206 4.114 4.320 -0.001 0.000 0.206 404 K C 1.776 178.366 176.600 -0.017 0.000 1.050 404 K CA 1.594 57.788 56.287 -0.155 0.000 0.935 404 K CB -0.181 32.147 32.500 -0.287 0.000 0.715 404 K HN 0.194 nan 8.250 nan 0.000 0.439 405 D N 1.053 121.468 120.400 0.025 0.000 2.097 405 D HA -0.167 4.472 4.640 -0.001 0.000 0.197 405 D C 1.825 178.193 176.300 0.114 0.000 0.984 405 D CA 0.693 54.750 54.000 0.095 0.000 0.826 405 D CB -0.033 40.861 40.800 0.156 0.000 0.973 405 D HN -0.014 nan 8.370 nan 0.000 0.460 406 L N 0.217 121.468 121.223 0.047 0.000 1.971 406 L HA -0.140 4.200 4.340 -0.001 0.000 0.215 406 L C 2.248 179.005 176.870 -0.188 0.000 1.072 406 L CA 1.695 56.357 54.840 -0.297 0.000 0.758 406 L CB -1.242 40.536 42.059 -0.468 0.000 0.889 406 L HN 0.228 nan 8.230 nan 0.000 0.433 407 L N -0.966 120.208 121.223 -0.081 0.000 2.012 407 L HA -0.197 4.143 4.340 -0.001 0.000 0.210 407 L C 2.383 179.228 176.870 -0.042 0.000 1.073 407 L CA 2.105 56.918 54.840 -0.045 0.000 0.748 407 L CB -1.072 41.024 42.059 0.062 0.000 0.891 407 L HN 0.470 nan 8.230 nan 0.000 0.431 408 L N -0.611 120.602 121.223 -0.018 0.000 1.994 408 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 408 L C 2.504 179.318 176.870 -0.095 0.000 1.071 408 L CA 1.822 56.647 54.840 -0.025 0.000 0.745 408 L CB -0.815 41.245 42.059 0.001 0.000 0.892 408 L HN 0.437 nan 8.230 nan 0.000 0.431 409 Q N -1.104 118.615 119.800 -0.135 0.000 2.061 409 Q HA -0.189 4.151 4.340 -0.001 0.000 0.204 409 Q C 2.165 177.993 176.000 -0.286 0.000 0.984 409 Q CA 2.076 57.644 55.803 -0.392 0.000 0.846 409 Q CB -0.353 28.300 28.738 -0.141 0.000 0.902 409 Q HN 0.484 nan 8.270 nan 0.000 0.421 410 V N 0.417 120.264 119.914 -0.112 0.000 2.358 410 V HA -0.162 3.958 4.120 -0.001 0.000 0.246 410 V C 2.290 178.333 176.094 -0.086 0.000 1.047 410 V CA 1.819 64.075 62.300 -0.073 0.000 1.035 410 V CB -1.218 30.534 31.823 -0.119 0.000 0.658 410 V HN 0.528 nan 8.190 nan 0.000 0.452 411 G N 0.209 108.956 108.800 -0.087 0.000 2.505 411 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.220 411 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.220 411 G C 1.748 176.614 174.900 -0.057 0.000 1.145 411 G CA 1.022 46.081 45.100 -0.069 0.000 0.761 411 G HN 0.459 nan 8.290 nan 0.000 0.571 412 R N 0.080 120.557 120.500 -0.038 0.000 2.075 412 R HA -0.010 4.330 4.340 -0.001 0.000 0.232 412 R C 2.965 179.255 176.300 -0.017 0.000 1.126 412 R CA 0.944 57.068 56.100 0.041 0.000 0.963 412 R CB -0.730 29.656 30.300 0.143 0.000 0.858 412 R HN 0.356 nan 8.270 nan 0.000 0.435 413 G N 1.714 110.527 108.800 0.021 0.000 2.491 413 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.218 413 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.218 413 G C 1.453 176.280 174.900 -0.122 0.000 1.180 413 G CA 0.760 45.835 45.100 -0.042 0.000 0.774 413 G HN 0.137 nan 8.290 nan 0.000 0.562 414 L N -0.176 120.938 121.223 -0.181 0.000 2.079 414 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 414 L C 3.018 179.622 176.870 -0.443 0.000 1.081 414 L CA 1.234 55.825 54.840 -0.415 0.000 0.752 414 L CB -0.410 41.372 42.059 -0.460 0.000 0.896 414 L HN 0.178 nan 8.230 nan 0.000 0.433 415 R N -0.523 119.859 120.500 -0.196 0.000 2.073 415 R HA -0.228 4.111 4.340 -0.001 0.000 0.234 415 R C 2.418 178.707 176.300 -0.018 0.000 1.134 415 R CA 1.823 57.883 56.100 -0.067 0.000 0.952 415 R CB -0.509 29.798 30.300 0.012 0.000 0.850 415 R HN 0.274 nan 8.270 nan 0.000 0.433 416 Y N 1.567 121.730 120.300 -0.229 0.000 2.097 416 Y HA -0.210 4.339 4.550 -0.001 0.000 0.282 416 Y C 2.143 177.980 175.900 -0.104 0.000 1.152 416 Y CA 1.805 59.775 58.100 -0.217 0.000 1.136 416 Y CB -0.597 37.521 38.460 -0.570 0.000 0.975 416 Y HN -0.012 nan 8.280 nan 0.000 0.498 417 I N -0.268 120.182 120.570 -0.199 0.000 2.113 417 I HA -0.453 3.716 4.170 -0.001 0.000 0.242 417 I C 2.324 178.420 176.117 -0.035 0.000 1.064 417 I CA 2.246 63.441 61.300 -0.175 0.000 1.320 417 I CB -0.812 37.166 38.000 -0.037 0.000 1.028 417 I HN 0.372 nan 8.210 nan 0.000 0.406 418 H N -0.077 118.952 119.070 -0.068 0.000 2.456 418 H HA -0.105 4.450 4.556 -0.001 0.000 0.296 418 H C 2.459 177.757 175.328 -0.051 0.000 1.079 418 H CA 1.102 57.126 56.048 -0.040 0.000 1.322 418 H CB 0.040 29.800 29.762 -0.003 0.000 1.388 418 H HN 0.434 nan 8.280 nan 0.000 0.538 419 S N 0.384 116.109 115.700 0.041 0.000 2.461 419 S HA -0.057 4.413 4.470 -0.001 0.000 0.228 419 S C 1.724 176.298 174.600 -0.043 0.000 1.005 419 S CA 0.410 58.617 58.200 0.013 0.000 0.942 419 S CB 0.088 63.306 63.200 0.031 0.000 0.776 419 S HN 0.204 nan 8.310 nan 0.000 0.514 420 M N 1.654 121.182 119.600 -0.120 0.000 2.633 420 M HA 0.310 4.790 4.480 -0.001 0.000 0.226 420 M C 0.631 176.889 176.300 -0.069 0.000 1.137 420 M CA 0.012 55.236 55.300 -0.128 0.000 1.020 420 M CB -1.336 31.127 32.600 -0.228 0.000 1.675 420 M HN 0.339 nan 8.290 nan 0.000 0.500 421 S N 0.809 116.488 115.700 -0.034 0.000 3.635 421 S HA -0.133 4.337 4.470 -0.001 0.000 0.328 421 S C 0.055 174.637 174.600 -0.029 0.000 1.135 421 S CA 0.431 58.615 58.200 -0.025 0.000 0.942 421 S CB -1.762 61.422 63.200 -0.026 0.000 0.930 421 S HN 0.518 nan 8.310 nan 0.000 0.512 422 L N 0.509 121.724 121.223 -0.014 0.000 2.341 422 L HA 0.873 5.212 4.340 -0.001 0.000 0.267 422 L C 0.139 177.047 176.870 0.062 0.000 1.009 422 L CA -1.089 53.750 54.840 -0.002 0.000 0.819 422 L CB 1.902 43.948 42.059 -0.022 0.000 1.323 422 L HN 0.128 nan 8.230 nan 0.000 0.425 423 V N -2.936 117.007 119.914 0.049 0.000 2.823 423 V HA 0.385 4.505 4.120 -0.001 0.000 0.312 423 V C 0.434 176.603 176.094 0.126 0.000 1.072 423 V CA -0.660 61.711 62.300 0.117 0.000 0.937 423 V CB 1.687 33.514 31.823 0.007 0.000 1.013 423 V HN 0.805 nan 8.190 nan 0.000 0.430 424 H N 3.658 122.793 119.070 0.108 0.000 2.343 424 H HA 0.052 4.608 4.556 -0.001 0.000 0.303 424 H C 1.301 176.663 175.328 0.057 0.000 1.068 424 H CA 2.211 58.296 56.048 0.062 0.000 1.359 424 H CB 0.299 30.088 29.762 0.045 0.000 1.402 424 H HN 0.695 nan 8.280 nan 0.000 0.515 425 M N 0.091 119.819 119.600 0.213 0.000 2.931 425 M HA -0.227 4.252 4.480 -0.001 0.000 0.190 425 M C -0.380 175.944 176.300 0.039 0.000 0.626 425 M CA 1.164 56.531 55.300 0.111 0.000 0.722 425 M CB -2.031 30.608 32.600 0.064 0.000 2.597 425 M HN 0.412 nan 8.290 nan 0.000 0.299 426 D N 0.256 120.771 120.400 0.193 0.000 3.007 426 D HA 0.341 4.981 4.640 -0.001 0.000 0.363 426 D C -0.313 176.040 176.300 0.088 0.000 1.474 426 D CA -0.122 53.876 54.000 -0.003 0.000 0.767 426 D CB 0.567 41.178 40.800 -0.313 0.000 1.227 426 D HN 0.164 nan 8.370 nan 0.000 0.471 427 I N 2.498 123.068 120.570 0.001 0.000 2.598 427 I HA 0.129 4.298 4.170 -0.001 0.000 0.284 427 I C 0.633 176.488 176.117 -0.436 0.000 1.140 427 I CA 0.682 61.821 61.300 -0.269 0.000 1.420 427 I CB -0.142 37.717 38.000 -0.236 0.000 1.387 427 I HN 0.225 nan 8.210 nan 0.000 0.553 428 K N 6.136 126.186 120.400 -0.584 0.000 2.660 428 K HA 0.399 4.718 4.320 -0.001 0.000 0.285 428 K C -2.963 173.267 176.600 -0.616 0.000 0.997 428 K CA -1.197 54.460 56.287 -1.049 0.000 0.861 428 K CB 1.152 32.909 32.500 -1.238 0.000 1.469 428 K HN -0.090 nan 8.250 nan 0.000 0.395 429 P HA -0.222 nan 4.420 nan 0.000 0.218 429 P C 1.179 178.288 177.300 -0.318 0.000 1.148 429 P CA 1.872 64.772 63.100 -0.334 0.000 0.822 429 P CB 0.056 31.628 31.700 -0.212 0.000 0.784 430 S N -1.955 113.575 115.700 -0.284 0.000 2.515 430 S HA -0.031 4.438 4.470 -0.001 0.000 0.231 430 S C 1.396 175.763 174.600 -0.388 0.000 0.987 430 S CA 0.732 58.781 58.200 -0.253 0.000 0.936 430 S CB -0.913 62.219 63.200 -0.113 0.000 0.766 430 S HN 0.070 nan 8.310 nan 0.000 0.528 431 N N 0.727 119.199 118.700 -0.381 0.000 2.214 431 N HA 0.404 5.144 4.740 -0.001 0.000 0.214 431 N C -0.836 174.410 175.510 -0.440 0.000 1.132 431 N CA 0.014 52.883 53.050 -0.302 0.000 0.856 431 N CB 0.399 38.861 38.487 -0.042 0.000 1.020 431 N HN 0.458 nan 8.380 nan 0.000 0.509 432 I N 0.683 120.888 120.570 -0.609 0.000 2.406 432 I HA 0.340 4.509 4.170 -0.001 0.000 0.290 432 I C -0.770 175.026 176.117 -0.534 0.000 0.999 432 I CA -0.629 60.451 61.300 -0.366 0.000 1.124 432 I CB 1.032 38.906 38.000 -0.211 0.000 1.289 432 I HN -0.228 nan 8.210 nan 0.000 0.441 433 F N 6.118 126.148 119.950 0.134 0.000 2.492 433 F HA 0.608 5.135 4.527 -0.000 0.000 0.327 433 F C 0.066 175.938 175.800 0.119 0.000 1.079 433 F CA -0.728 57.335 58.000 0.105 0.000 0.967 433 F CB 1.415 40.450 39.000 0.059 0.000 1.169 433 F HN 0.122 nan 8.300 nan 0.000 0.472 434 I N 1.549 122.254 120.570 0.225 0.000 2.378 434 I HA 0.371 4.541 4.170 -0.001 0.000 0.291 434 I C -0.065 176.038 176.117 -0.023 0.000 0.992 434 I CA -0.252 61.074 61.300 0.044 0.000 1.154 434 I CB 1.765 39.792 38.000 0.045 0.000 1.315 434 I HN 0.501 nan 8.210 nan 0.000 0.448 457 V N 2.760 122.585 119.914 -0.149 0.000 2.637 457 V HA 0.487 4.607 4.120 -0.001 0.000 0.296 457 V C -0.244 175.646 176.094 -0.340 0.000 1.046 457 V CA -0.090 62.037 62.300 -0.287 0.000 1.066 457 V CB 0.800 32.375 31.823 -0.412 0.000 0.968 457 V HN 0.684 nan 8.190 nan 0.000 0.483 458 M N 5.717 125.112 119.600 -0.340 0.000 2.294 458 M HA 0.545 5.025 4.480 -0.001 0.000 0.335 458 M C -0.926 175.211 176.300 -0.271 0.000 1.079 458 M CA -0.243 54.942 55.300 -0.193 0.000 0.982 458 M CB 1.303 33.858 32.600 -0.075 0.000 1.651 458 M HN 0.719 nan 8.290 nan 0.000 0.437 459 F N 2.627 122.710 119.950 0.221 0.000 2.420 459 F HA 0.494 5.021 4.527 -0.000 0.000 0.342 459 F C 0.351 176.315 175.800 0.272 0.000 1.113 459 F CA -0.545 57.572 58.000 0.194 0.000 1.059 459 F CB 1.276 40.355 39.000 0.131 0.000 1.128 459 F HN 0.334 nan 8.300 nan 0.000 0.475 460 K N 4.420 125.049 120.400 0.381 0.000 2.443 460 K HA 0.519 4.839 4.320 -0.001 0.000 0.252 460 K C -0.997 175.785 176.600 0.302 0.000 0.933 460 K CA -0.748 55.736 56.287 0.328 0.000 0.792 460 K CB 2.653 35.309 32.500 0.262 0.000 1.185 460 K HN 0.518 nan 8.250 nan 0.000 0.425 461 I N 2.289 123.003 120.570 0.241 0.000 2.618 461 I HA 0.102 4.271 4.170 -0.001 0.000 0.284 461 I C 0.890 177.196 176.117 0.316 0.000 1.146 461 I CA 0.454 61.855 61.300 0.169 0.000 1.425 461 I CB 0.610 38.646 38.000 0.059 0.000 1.383 461 I HN 0.794 nan 8.210 nan 0.000 0.562 462 G N 3.142 112.187 108.800 0.408 0.000 3.222 462 G HA2 0.320 4.279 3.960 -0.001 0.000 0.263 462 G HA3 0.320 4.279 3.960 -0.001 0.000 0.263 462 G C -0.746 174.447 174.900 0.488 0.000 1.312 462 G CA -0.387 45.028 45.100 0.524 0.000 0.934 462 G HN 0.591 nan 8.290 nan 0.000 0.577 463 D N -0.713 119.951 120.400 0.440 0.000 3.278 463 D HA -0.139 4.500 4.640 -0.001 0.000 0.233 463 D C 0.832 177.219 176.300 0.145 0.000 1.149 463 D CA 0.259 54.441 54.000 0.304 0.000 0.957 463 D CB -0.781 40.202 40.800 0.305 0.000 0.913 463 D HN 0.292 nan 8.370 nan 0.000 0.409 464 L N 1.266 122.482 121.223 -0.012 0.000 2.672 464 L HA 0.201 4.541 4.340 -0.001 0.000 0.236 464 L C 2.465 179.225 176.870 -0.184 0.000 1.186 464 L CA 0.382 55.087 54.840 -0.226 0.000 0.977 464 L CB -0.078 41.729 42.059 -0.421 0.000 1.203 464 L HN 0.392 nan 8.230 nan 0.000 0.448 465 G N -0.824 107.930 108.800 -0.076 0.000 2.501 465 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.220 465 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.220 465 G C 0.978 175.736 174.900 -0.236 0.000 1.114 465 G CA 0.641 45.676 45.100 -0.109 0.000 0.757 465 G HN 0.488 nan 8.290 nan 0.000 0.559 466 H N -1.733 117.218 119.070 -0.200 0.000 2.755 466 H HA 0.344 4.900 4.556 -0.001 0.000 0.273 466 H C 0.587 175.803 175.328 -0.186 0.000 1.055 466 H CA -0.693 55.258 56.048 -0.162 0.000 1.191 466 H CB 0.719 30.407 29.762 -0.124 0.000 1.536 466 H HN 0.072 nan 8.280 nan 0.000 0.529 467 V N 1.518 121.341 119.914 -0.151 0.000 2.617 467 V HA 0.061 4.181 4.120 -0.001 0.000 0.304 467 V C 0.804 176.847 176.094 -0.085 0.000 1.040 467 V CA 0.871 63.090 62.300 -0.135 0.000 1.149 467 V CB 0.994 32.724 31.823 -0.154 0.000 0.914 467 V HN 0.368 nan 8.190 nan 0.000 0.487 468 T N 5.352 119.868 114.554 -0.062 0.000 2.883 468 T HA 0.418 4.768 4.350 -0.001 0.000 0.301 468 T C -0.303 174.366 174.700 -0.051 0.000 1.158 468 T CA -0.928 61.135 62.100 -0.063 0.000 1.007 468 T CB 1.147 69.962 68.868 -0.088 0.000 1.186 468 T HN 0.613 nan 8.240 nan 0.000 0.499 469 R N 2.249 122.720 120.500 -0.049 0.000 2.679 469 R HA 0.181 4.521 4.340 -0.001 0.000 0.268 469 R C 1.486 177.752 176.300 -0.056 0.000 1.044 469 R CA -0.080 55.993 56.100 -0.045 0.000 1.105 469 R CB -0.077 30.200 30.300 -0.038 0.000 0.989 469 R HN 0.711 nan 8.270 nan 0.000 0.447 470 I N 1.140 121.679 120.570 -0.052 0.000 2.454 470 I HA -0.231 3.938 4.170 -0.001 0.000 0.254 470 I C 0.651 176.736 176.117 -0.054 0.000 1.156 470 I CA 1.495 62.757 61.300 -0.063 0.000 1.433 470 I CB 0.270 38.230 38.000 -0.067 0.000 1.082 470 I HN 0.424 nan 8.210 nan 0.000 0.432 471 S N 0.106 115.780 115.700 -0.043 0.000 2.582 471 S HA 0.200 4.670 4.470 -0.001 0.000 0.234 471 S C 0.587 175.169 174.600 -0.030 0.000 0.961 471 S CA -0.330 57.852 58.200 -0.030 0.000 0.953 471 S CB 0.073 63.260 63.200 -0.021 0.000 0.800 471 S HN 0.240 nan 8.310 nan 0.000 0.471 472 S N 4.410 120.075 115.700 -0.060 0.000 2.563 472 S HA 0.078 4.548 4.470 -0.001 0.000 0.294 472 S C -1.042 173.521 174.600 -0.061 0.000 1.279 472 S CA -0.634 57.520 58.200 -0.076 0.000 1.069 472 S CB 0.659 63.780 63.200 -0.132 0.000 0.828 472 S HN 0.341 nan 8.310 nan 0.000 0.497 473 P HA 0.089 nan 4.420 nan 0.000 0.240 473 P C 0.043 177.397 177.300 0.089 0.000 1.190 473 P CA 0.638 63.790 63.100 0.086 0.000 0.781 473 P CB 0.113 31.850 31.700 0.062 0.000 0.931 474 Q N -0.013 119.744 119.800 -0.071 0.000 2.356 474 Q HA 0.667 5.007 4.340 -0.001 0.000 0.270 474 Q C -1.344 174.489 176.000 -0.278 0.000 1.058 474 Q CA -0.716 55.020 55.803 -0.111 0.000 0.802 474 Q CB 2.523 31.246 28.738 -0.026 0.000 1.303 474 Q HN -0.063 nan 8.270 nan 0.000 0.444 475 V N 1.471 121.167 119.914 -0.364 0.000 2.686 475 V HA 0.517 4.637 4.120 -0.001 0.000 0.306 475 V C -0.774 175.244 176.094 -0.127 0.000 1.065 475 V CA -0.856 61.237 62.300 -0.345 0.000 0.894 475 V CB 2.055 33.464 31.823 -0.691 0.000 1.004 475 V HN 0.986 nan 8.190 nan 0.000 0.424 476 E N 4.261 124.426 120.200 -0.059 0.000 2.129 476 E HA 0.212 4.561 4.350 -0.001 0.000 0.283 476 E C 0.243 176.934 176.600 0.152 0.000 1.080 476 E CA -0.262 56.157 56.400 0.032 0.000 0.867 476 E CB 0.612 30.298 29.700 -0.024 0.000 1.056 476 E HN 0.772 nan 8.360 nan 0.000 0.404 477 E N 2.864 123.139 120.200 0.125 0.000 2.373 477 E HA 0.347 4.697 4.350 -0.001 0.000 0.267 477 E C 0.396 177.056 176.600 0.100 0.000 1.032 477 E CA -0.474 55.994 56.400 0.113 0.000 0.889 477 E CB 0.866 30.628 29.700 0.104 0.000 0.984 477 E HN 0.490 nan 8.360 nan 0.000 0.425 478 G N 1.731 110.507 108.800 -0.040 0.000 2.509 478 G HA2 -0.016 3.944 3.960 -0.001 0.000 0.269 478 G HA3 -0.016 3.944 3.960 -0.001 0.000 0.269 478 G C -0.310 174.573 174.900 -0.028 0.000 1.416 478 G CA -0.565 44.381 45.100 -0.258 0.000 1.052 478 G HN 0.759 nan 8.290 nan 0.000 0.542 479 D N -0.401 119.995 120.400 -0.005 0.000 2.586 479 D HA -0.072 4.567 4.640 -0.001 0.000 0.234 479 D C 1.997 178.416 176.300 0.199 0.000 1.132 479 D CA 0.650 54.723 54.000 0.123 0.000 0.860 479 D CB 0.933 41.857 40.800 0.207 0.000 1.159 479 D HN 0.260 nan 8.370 nan 0.000 0.490 480 S N 4.372 120.171 115.700 0.165 0.000 2.419 480 S HA -0.188 4.281 4.470 -0.001 0.000 0.233 480 S C 1.689 176.519 174.600 0.383 0.000 1.016 480 S CA 0.639 58.973 58.200 0.223 0.000 0.974 480 S CB -0.033 63.197 63.200 0.049 0.000 0.786 480 S HN 0.559 nan 8.310 nan 0.000 0.492 481 R N -0.140 120.490 120.500 0.216 0.000 2.152 481 R HA 0.045 4.384 4.340 -0.001 0.000 0.232 481 R C 0.752 176.867 176.300 -0.309 0.000 1.117 481 R CA 1.580 57.648 56.100 -0.052 0.000 0.981 481 R CB -0.339 29.809 30.300 -0.253 0.000 0.870 481 R HN 0.552 nan 8.270 nan 0.000 0.451 482 F N -0.653 119.385 119.950 0.146 0.000 2.688 482 F HA 0.209 4.736 4.527 0.000 0.000 0.310 482 F C 0.112 176.054 175.800 0.237 0.000 1.098 482 F CA -0.732 57.360 58.000 0.154 0.000 1.228 482 F CB 0.477 39.514 39.000 0.062 0.000 1.042 482 F HN -0.105 nan 8.300 nan 0.000 0.557 483 L N 1.642 123.043 121.223 0.297 0.000 2.281 483 L HA 0.652 4.992 4.340 -0.001 0.000 0.285 483 L C 0.444 177.200 176.870 -0.191 0.000 1.074 483 L CA -0.690 54.248 54.840 0.163 0.000 0.817 483 L CB 0.153 42.363 42.059 0.252 0.000 1.168 483 L HN 0.089 nan 8.230 nan 0.000 0.434 484 A N 4.019 126.548 122.820 -0.484 0.000 2.462 484 A HA 0.125 4.444 4.320 -0.001 0.000 0.243 484 A C 1.095 178.444 177.584 -0.393 0.000 1.076 484 A CA 0.213 51.643 52.037 -1.012 0.000 0.773 484 A CB -0.095 18.424 19.000 -0.802 0.000 1.010 484 A HN 0.932 nan 8.150 nan 0.000 0.493 485 N N 0.914 119.386 118.700 -0.380 0.000 2.149 485 N HA -0.214 4.525 4.740 -0.001 0.000 0.188 485 N C 1.762 177.275 175.510 0.004 0.000 1.019 485 N CA 1.976 55.007 53.050 -0.033 0.000 0.857 485 N CB -0.057 38.416 38.487 -0.023 0.000 0.997 485 N HN 0.781 nan 8.380 nan 0.000 0.426 486 E N 0.140 120.308 120.200 -0.054 0.000 2.153 486 E HA -0.118 4.232 4.350 -0.001 0.000 0.194 486 E C 1.864 178.464 176.600 0.001 0.000 0.988 486 E CA 1.104 57.493 56.400 -0.018 0.000 0.811 486 E CB -0.604 29.096 29.700 0.001 0.000 0.746 486 E HN 0.262 nan 8.360 nan 0.000 0.466 487 V N 1.537 121.477 119.914 0.042 0.000 2.358 487 V HA -0.215 3.904 4.120 -0.001 0.000 0.246 487 V C 2.629 178.809 176.094 0.143 0.000 1.047 487 V CA 1.478 63.874 62.300 0.160 0.000 1.035 487 V CB -0.702 31.215 31.823 0.156 0.000 0.658 487 V HN 0.162 nan 8.190 nan 0.000 0.452 488 L N 0.327 121.612 121.223 0.103 0.000 2.043 488 L HA -0.195 4.144 4.340 -0.001 0.000 0.212 488 L C 2.252 179.143 176.870 0.036 0.000 1.075 488 L CA 1.920 56.812 54.840 0.087 0.000 0.752 488 L CB -0.597 41.537 42.059 0.126 0.000 0.891 488 L HN 0.287 nan 8.230 nan 0.000 0.432 489 Q N 0.514 120.320 119.800 0.010 0.000 2.431 489 Q HA -0.049 4.290 4.340 -0.001 0.000 0.210 489 Q C 0.085 176.001 176.000 -0.139 0.000 0.958 489 Q CA 0.385 56.163 55.803 -0.041 0.000 0.957 489 Q CB -0.352 28.368 28.738 -0.029 0.000 1.007 489 Q HN 0.616 nan 8.270 nan 0.000 0.511 490 E N 0.595 120.683 120.200 -0.188 0.000 2.476 490 E HA -0.216 4.134 4.350 -0.001 0.000 0.251 490 E C -0.223 175.792 176.600 -0.974 0.000 1.130 490 E CA 0.362 56.430 56.400 -0.553 0.000 0.736 490 E CB -1.594 27.918 29.700 -0.314 0.000 1.298 490 E HN 0.225 nan 8.360 nan 0.000 0.400 491 N N 0.294 118.619 118.700 -0.625 0.000 2.476 491 N HA 0.177 4.916 4.740 -0.001 0.000 0.257 491 N C -0.778 174.592 175.510 -0.234 0.000 0.970 491 N CA -0.356 52.432 53.050 -0.438 0.000 0.938 491 N CB 0.488 38.861 38.487 -0.189 0.000 1.144 491 N HN 0.194 nan 8.380 nan 0.000 0.500 492 Y N 1.476 121.736 120.300 -0.067 0.000 2.681 492 Y HA 0.135 4.684 4.550 -0.001 0.000 0.267 492 Y C 1.858 177.679 175.900 -0.132 0.000 1.166 492 Y CA -0.495 57.562 58.100 -0.073 0.000 1.209 492 Y CB 0.886 39.314 38.460 -0.053 0.000 1.161 492 Y HN 0.509 nan 8.280 nan 0.000 0.534 493 T N -0.778 113.713 114.554 -0.104 0.000 2.995 493 T HA -0.123 4.227 4.350 -0.001 0.000 0.269 493 T C 0.346 174.684 174.700 -0.603 0.000 1.091 493 T CA 1.403 63.281 62.100 -0.371 0.000 1.128 493 T CB -0.182 68.416 68.868 -0.450 0.000 0.891 493 T HN 0.486 nan 8.240 nan 0.000 0.492 494 H N 0.076 119.170 119.070 0.039 0.000 2.716 494 H HA 0.399 4.954 4.556 -0.001 0.000 0.230 494 H C 0.924 176.252 175.328 0.001 0.000 1.401 494 H CA -0.345 55.709 56.048 0.011 0.000 1.168 494 H CB 0.246 30.015 29.762 0.011 0.000 1.935 494 H HN 0.149 nan 8.280 nan 0.000 0.538 495 L N 0.755 122.008 121.223 0.049 0.000 2.079 495 L HA -0.080 4.260 4.340 -0.001 0.000 0.210 495 L C -0.579 176.268 176.870 -0.038 0.000 1.081 495 L CA 1.045 55.896 54.840 0.018 0.000 0.752 495 L CB -1.127 40.918 42.059 -0.024 0.000 0.896 495 L HN 0.320 nan 8.230 nan 0.000 0.433 496 P HA -0.199 nan 4.420 nan 0.000 0.216 496 P C 1.166 178.447 177.300 -0.032 0.000 1.150 496 P CA 1.258 64.125 63.100 -0.389 0.000 0.843 496 P CB -0.040 31.377 31.700 -0.470 0.000 0.787 497 K N -0.702 119.725 120.400 0.045 0.000 2.365 497 K HA 0.082 4.401 4.320 -0.001 0.000 0.199 497 K C 1.964 178.651 176.600 0.144 0.000 1.045 497 K CA 1.030 57.380 56.287 0.106 0.000 0.962 497 K CB -0.975 31.577 32.500 0.087 0.000 0.759 497 K HN 0.094 nan 8.250 nan 0.000 0.469 498 A N 1.984 124.875 122.820 0.119 0.000 1.902 498 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 498 A C 1.684 179.382 177.584 0.189 0.000 1.181 498 A CA 1.751 53.864 52.037 0.127 0.000 0.623 498 A CB -0.270 18.780 19.000 0.084 0.000 0.818 498 A HN 0.171 nan 8.150 nan 0.000 0.443 499 D N 0.001 120.514 120.400 0.190 0.000 2.144 499 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 499 D C 1.902 178.295 176.300 0.155 0.000 0.978 499 D CA 0.803 54.920 54.000 0.195 0.000 0.833 499 D CB -0.234 40.745 40.800 0.300 0.000 0.961 499 D HN 0.328 nan 8.370 nan 0.000 0.470 500 I N 0.554 121.231 120.570 0.177 0.000 2.179 500 I HA -0.229 3.940 4.170 -0.001 0.000 0.242 500 I C 2.357 178.534 176.117 0.099 0.000 1.088 500 I CA 0.795 62.165 61.300 0.116 0.000 1.357 500 I CB -1.135 36.936 38.000 0.119 0.000 1.051 500 I HN -0.025 nan 8.210 nan 0.000 0.409 501 F N 1.953 121.912 119.950 0.014 0.000 2.091 501 F HA -0.265 4.262 4.527 -0.001 0.000 0.299 501 F C 2.500 178.302 175.800 0.004 0.000 1.103 501 F CA 2.112 60.106 58.000 -0.010 0.000 1.228 501 F CB -0.080 38.913 39.000 -0.011 0.000 0.984 501 F HN 0.038 nan 8.300 nan 0.000 0.477 502 A N -0.015 122.976 122.820 0.286 0.000 1.968 502 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 502 A C 1.991 179.616 177.584 0.068 0.000 1.169 502 A CA 1.385 53.574 52.037 0.253 0.000 0.638 502 A CB -1.047 18.090 19.000 0.229 0.000 0.812 502 A HN 0.506 nan 8.150 nan 0.000 0.446 503 L N -0.055 121.158 121.223 -0.016 0.000 2.056 503 L HA -0.018 4.322 4.340 -0.001 0.000 0.207 503 L C 2.594 179.389 176.870 -0.124 0.000 1.078 503 L CA 2.147 56.932 54.840 -0.092 0.000 0.749 503 L CB -0.990 41.015 42.059 -0.090 0.000 0.901 503 L HN 0.323 nan 8.230 nan 0.000 0.433 504 A N -0.244 122.478 122.820 -0.162 0.000 1.892 504 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 504 A C 2.301 179.745 177.584 -0.234 0.000 1.188 504 A CA 2.254 54.149 52.037 -0.237 0.000 0.631 504 A CB -1.027 17.782 19.000 -0.318 0.000 0.822 504 A HN 0.523 nan 8.150 nan 0.000 0.447 505 L N -0.888 120.199 121.223 -0.227 0.000 2.093 505 L HA -0.155 4.185 4.340 -0.001 0.000 0.208 505 L C 2.791 179.695 176.870 0.056 0.000 1.085 505 L CA 1.665 56.413 54.840 -0.154 0.000 0.755 505 L CB -0.942 40.995 42.059 -0.204 0.000 0.904 505 L HN 0.374 nan 8.230 nan 0.000 0.435 506 T N -0.387 114.238 114.554 0.118 0.000 2.684 506 T HA -0.183 4.166 4.350 -0.001 0.000 0.267 506 T C 1.986 176.600 174.700 -0.142 0.000 1.036 506 T CA 1.518 63.612 62.100 -0.010 0.000 1.148 506 T CB -0.247 68.504 68.868 -0.194 0.000 0.863 506 T HN 0.075 nan 8.240 nan 0.000 0.436 507 V N 1.095 120.906 119.914 -0.171 0.000 2.358 507 V HA -0.132 3.988 4.120 -0.001 0.000 0.246 507 V C 2.658 178.651 176.094 -0.168 0.000 1.047 507 V CA 1.141 63.328 62.300 -0.189 0.000 1.035 507 V CB -0.682 31.056 31.823 -0.140 0.000 0.658 507 V HN 0.312 nan 8.190 nan 0.000 0.452 508 V N -0.828 118.986 119.914 -0.167 0.000 2.332 508 V HA -0.331 3.789 4.120 -0.001 0.000 0.248 508 V C 2.524 178.531 176.094 -0.145 0.000 1.055 508 V CA 2.412 64.614 62.300 -0.163 0.000 1.038 508 V CB -0.763 30.943 31.823 -0.195 0.000 0.651 508 V HN 0.655 nan 8.190 nan 0.000 0.450 509 C N -0.009 119.217 119.300 -0.123 0.000 2.453 509 C HA -0.044 4.416 4.460 -0.001 0.000 0.277 509 C C 3.091 177.994 174.990 -0.145 0.000 1.262 509 C CA 0.615 59.572 59.018 -0.102 0.000 1.718 509 C CB -1.364 26.361 27.740 -0.025 0.000 2.031 509 C HN 0.634 nan 8.230 nan 0.000 0.480 510 A N 0.543 123.207 122.820 -0.259 0.000 1.978 510 A HA 0.003 4.323 4.320 -0.001 0.000 0.220 510 A C 2.236 179.692 177.584 -0.214 0.000 1.170 510 A CA 1.992 53.739 52.037 -0.484 0.000 0.636 510 A CB -0.712 17.683 19.000 -1.008 0.000 0.810 510 A HN 0.631 nan 8.150 nan 0.000 0.448 511 A N -2.044 120.706 122.820 -0.116 0.000 2.209 511 A HA 0.370 4.690 4.320 -0.001 0.000 0.212 511 A C 1.805 179.285 177.584 -0.173 0.000 1.158 511 A CA 1.414 53.436 52.037 -0.024 0.000 0.742 511 A CB -0.797 18.189 19.000 -0.024 0.000 0.790 511 A HN 1.893 nan 8.150 nan 0.000 0.472 512 G N -2.573 106.062 108.800 -0.275 0.000 2.168 512 G HA2 0.183 4.143 3.960 -0.001 0.000 0.197 512 G HA3 0.183 4.143 3.960 -0.001 0.000 0.197 512 G C 0.446 175.118 174.900 -0.379 0.000 0.997 512 G CA 0.157 44.842 45.100 -0.691 0.000 0.658 512 G HN 1.502 nan 8.290 nan 0.000 0.513 513 A N 0.187 122.888 122.820 -0.198 0.000 2.492 513 A HA 0.494 4.814 4.320 -0.001 0.000 0.236 513 A C 0.812 178.380 177.584 -0.027 0.000 1.078 513 A CA 0.370 52.336 52.037 -0.119 0.000 0.773 513 A CB 0.278 19.202 19.000 -0.127 0.000 1.023 513 A HN 0.352 nan 8.150 nan 0.000 0.504 514 E N 0.613 120.809 120.200 -0.007 0.000 2.408 514 E HA 0.178 4.528 4.350 -0.001 0.000 0.259 514 E C -2.086 174.464 176.600 -0.082 0.000 1.110 514 E CA -1.362 55.043 56.400 0.009 0.000 0.929 514 E CB -0.415 29.293 29.700 0.013 0.000 0.971 514 E HN 0.343 nan 8.360 nan 0.000 0.438 515 P HA -0.080 nan 4.420 nan 0.000 0.259 515 P C -0.250 176.982 177.300 -0.113 0.000 1.163 515 P CA 0.566 63.589 63.100 -0.129 0.000 0.760 515 P CB 0.232 31.858 31.700 -0.122 0.000 0.762 516 L N 6.003 127.134 121.223 -0.154 0.000 2.461 516 L HA 0.216 4.555 4.340 -0.001 0.000 0.272 516 L C -1.419 175.389 176.870 -0.104 0.000 1.197 516 L CA -1.711 53.015 54.840 -0.190 0.000 0.836 516 L CB -0.277 41.547 42.059 -0.390 0.000 1.105 516 L HN 0.307 nan 8.230 nan 0.000 0.477 517 P HA 0.187 nan 4.420 nan 0.000 0.274 517 P C -0.330 177.055 177.300 0.143 0.000 1.231 517 P CA -0.405 62.720 63.100 0.041 0.000 0.790 517 P CB 1.166 32.912 31.700 0.076 0.000 0.951 518 R N 0.834 121.388 120.500 0.091 0.000 2.206 518 R HA 0.095 4.435 4.340 -0.001 0.000 0.198 518 R C 0.372 176.568 176.300 -0.173 0.000 0.986 518 R CA 0.677 56.805 56.100 0.045 0.000 1.029 518 R CB 0.091 30.378 30.300 -0.021 0.000 0.966 518 R HN 0.688 nan 8.270 nan 0.000 0.487 519 N N -1.997 116.612 118.700 -0.151 0.000 3.449 519 N HA 0.471 5.211 4.740 -0.001 0.000 0.312 519 N C -0.302 175.184 175.510 -0.040 0.000 1.582 519 N CA -0.273 52.581 53.050 -0.327 0.000 0.850 519 N CB 0.233 38.552 38.487 -0.280 0.000 1.822 519 N HN 0.038 nan 8.380 nan 0.000 0.577 520 G N -0.737 108.060 108.800 -0.005 0.000 2.741 520 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.222 520 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.222 520 G C -0.408 174.633 174.900 0.236 0.000 1.364 520 G CA 0.355 45.519 45.100 0.108 0.000 0.866 520 G HN 0.681 nan 8.290 nan 0.000 0.555 521 D N 0.025 120.534 120.400 0.181 0.000 2.117 521 D HA -0.020 4.619 4.640 -0.001 0.000 0.198 521 D C 2.945 179.342 176.300 0.162 0.000 0.982 521 D CA 2.591 56.703 54.000 0.186 0.000 0.828 521 D CB -0.697 40.163 40.800 0.099 0.000 0.967 521 D HN 0.954 nan 8.370 nan 0.000 0.464 522 Q N 0.637 120.504 119.800 0.112 0.000 2.096 522 Q HA -0.194 4.146 4.340 -0.001 0.000 0.204 522 Q C 1.886 177.938 176.000 0.086 0.000 0.982 522 Q CA 1.866 57.712 55.803 0.070 0.000 0.850 522 Q CB -1.824 26.933 28.738 0.033 0.000 0.901 522 Q HN 0.577 nan 8.270 nan 0.000 0.422 523 W N 0.081 121.339 121.300 -0.070 0.000 2.333 523 W HA -0.208 4.451 4.660 -0.002 0.000 0.316 523 W C 2.293 178.720 176.519 -0.154 0.000 1.215 523 W CA 2.101 59.358 57.345 -0.147 0.000 1.278 523 W CB -0.147 29.173 29.460 -0.234 0.000 1.154 523 W HN 0.658 nan 8.180 nan 0.000 0.486 524 H N -0.804 118.481 119.070 0.358 0.000 2.353 524 H HA -0.185 4.371 4.556 -0.001 0.000 0.300 524 H C 1.959 177.294 175.328 0.012 0.000 1.090 524 H CA 2.071 58.250 56.048 0.218 0.000 1.327 524 H CB -0.334 29.561 29.762 0.221 0.000 1.383 524 H HN 0.059 nan 8.280 nan 0.000 0.508 525 E N 0.972 121.242 120.200 0.117 0.000 2.070 525 E HA -0.181 4.169 4.350 -0.001 0.000 0.197 525 E C 1.973 178.536 176.600 -0.061 0.000 1.004 525 E CA 1.491 57.902 56.400 0.019 0.000 0.805 525 E CB -0.374 29.334 29.700 0.013 0.000 0.744 525 E HN 0.495 nan 8.360 nan 0.000 0.451 526 I N -0.262 120.233 120.570 -0.125 0.000 2.264 526 I HA -0.256 3.913 4.170 -0.001 0.000 0.248 526 I C 2.246 178.283 176.117 -0.133 0.000 1.111 526 I CA 1.181 62.377 61.300 -0.175 0.000 1.382 526 I CB -0.162 37.682 38.000 -0.259 0.000 1.060 526 I HN -0.023 nan 8.210 nan 0.000 0.418 527 R N 0.314 120.693 120.500 -0.201 0.000 2.276 527 R HA -0.020 4.320 4.340 -0.001 0.000 0.203 527 R C 1.858 178.117 176.300 -0.069 0.000 1.017 527 R CA 0.443 56.440 56.100 -0.170 0.000 1.010 527 R CB -0.095 29.941 30.300 -0.440 0.000 0.900 527 R HN 0.230 nan 8.270 nan 0.000 0.469 528 Q N -0.696 119.070 119.800 -0.057 0.000 2.515 528 Q HA 0.153 4.492 4.340 -0.001 0.000 0.212 528 Q C 0.841 176.769 176.000 -0.119 0.000 0.970 528 Q CA 0.953 56.716 55.803 -0.067 0.000 0.941 528 Q CB 0.236 28.947 28.738 -0.044 0.000 0.998 528 Q HN 0.431 nan 8.270 nan 0.000 0.518 529 G N -0.790 107.944 108.800 -0.110 0.000 2.132 529 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.234 529 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.234 529 G C 0.220 175.039 174.900 -0.134 0.000 0.989 529 G CA 0.277 45.291 45.100 -0.143 0.000 0.676 529 G HN 0.587 nan 8.290 nan 0.000 0.522 530 R N 0.324 120.753 120.500 -0.119 0.000 2.202 530 R HA 0.784 5.124 4.340 -0.001 0.000 0.334 530 R C 0.608 176.824 176.300 -0.141 0.000 1.036 530 R CA -0.240 55.793 56.100 -0.112 0.000 0.878 530 R CB 0.368 30.617 30.300 -0.084 0.000 1.067 530 R HN 0.654 nan 8.270 nan 0.000 0.457 531 L N 3.950 125.083 121.223 -0.149 0.000 2.490 531 L HA 0.186 4.526 4.340 -0.001 0.000 0.274 531 L C -1.598 175.183 176.870 -0.148 0.000 1.201 531 L CA -1.405 53.331 54.840 -0.174 0.000 0.869 531 L CB 0.883 42.840 42.059 -0.171 0.000 1.123 531 L HN 0.556 nan 8.230 nan 0.000 0.484 532 P HA 0.054 nan 4.420 nan 0.000 0.269 532 P C -0.489 176.742 177.300 -0.114 0.000 1.215 532 P CA -0.493 62.527 63.100 -0.133 0.000 0.780 532 P CB 0.389 31.997 31.700 -0.153 0.000 0.898 533 R N 2.063 122.510 120.500 -0.088 0.000 2.537 533 R HA 0.090 4.430 4.340 -0.001 0.000 0.281 533 R C -0.552 175.693 176.300 -0.091 0.000 0.988 533 R CA 0.364 56.419 56.100 -0.076 0.000 1.077 533 R CB -0.427 29.840 30.300 -0.055 0.000 0.932 533 R HN 0.433 nan 8.270 nan 0.000 0.409 534 I N 7.784 128.302 120.570 -0.086 0.000 2.362 534 I HA 0.247 4.416 4.170 -0.001 0.000 0.289 534 I C -1.490 174.578 176.117 -0.082 0.000 0.994 534 I CA -2.317 58.923 61.300 -0.101 0.000 1.158 534 I CB 2.224 40.175 38.000 -0.082 0.000 1.315 534 I HN 0.589 nan 8.210 nan 0.000 0.451 535 P HA 0.032 nan 4.420 nan 0.000 0.246 535 P C -1.045 176.272 177.300 0.028 0.000 1.686 535 P CA 0.158 63.219 63.100 -0.064 0.000 0.867 535 P CB -0.198 31.419 31.700 -0.138 0.000 1.733 536 Q N -2.208 117.612 119.800 0.033 0.000 2.687 536 Q HA 0.485 4.824 4.340 -0.001 0.000 0.295 536 Q C -1.619 174.414 176.000 0.055 0.000 0.920 536 Q CA -1.188 54.662 55.803 0.078 0.000 0.766 536 Q CB 0.861 29.682 28.738 0.138 0.000 1.467 536 Q HN -0.245 nan 8.270 nan 0.000 0.415 537 V N 2.008 121.957 119.914 0.058 0.000 2.432 537 V HA 0.422 4.542 4.120 -0.001 0.000 0.275 537 V C -0.261 175.872 176.094 0.065 0.000 1.043 537 V CA -0.374 61.955 62.300 0.048 0.000 0.925 537 V CB 0.642 32.488 31.823 0.038 0.000 0.985 537 V HN 0.547 nan 8.190 nan 0.000 0.466 538 L N 3.713 124.981 121.223 0.075 0.000 2.333 538 L HA 0.557 4.897 4.340 -0.001 0.000 0.269 538 L C 0.679 177.612 176.870 0.105 0.000 1.010 538 L CA -0.636 54.277 54.840 0.122 0.000 0.818 538 L CB 2.338 44.514 42.059 0.196 0.000 1.306 538 L HN 0.769 nan 8.230 nan 0.000 0.430 539 S N 0.369 116.140 115.700 0.119 0.000 2.558 539 S HA -0.045 4.425 4.470 -0.001 0.000 0.287 539 S C 0.737 175.399 174.600 0.102 0.000 1.321 539 S CA -0.211 58.048 58.200 0.099 0.000 1.048 539 S CB 0.699 63.954 63.200 0.092 0.000 0.844 539 S HN 0.730 nan 8.310 nan 0.000 0.512 540 Q N 1.215 121.054 119.800 0.065 0.000 2.112 540 Q HA -0.205 4.134 4.340 -0.001 0.000 0.206 540 Q C 2.115 178.148 176.000 0.056 0.000 0.987 540 Q CA 1.868 57.699 55.803 0.046 0.000 0.858 540 Q CB -0.215 28.543 28.738 0.034 0.000 0.905 540 Q HN 0.889 nan 8.270 nan 0.000 0.420 541 E N -0.309 119.943 120.200 0.086 0.000 2.150 541 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 541 E C 1.626 178.304 176.600 0.130 0.000 0.985 541 E CA 0.560 57.023 56.400 0.104 0.000 0.814 541 E CB 0.031 29.803 29.700 0.120 0.000 0.752 541 E HN 0.224 nan 8.360 nan 0.000 0.466 542 F N 1.004 120.942 119.950 -0.020 0.000 2.187 542 F HA -0.091 4.436 4.527 -0.001 0.000 0.295 542 F C 2.317 178.079 175.800 -0.063 0.000 1.091 542 F CA 1.299 59.270 58.000 -0.049 0.000 1.308 542 F CB -0.494 38.485 39.000 -0.035 0.000 1.030 542 F HN -0.122 nan 8.300 nan 0.000 0.487 543 T N 0.079 114.568 114.554 -0.109 0.000 2.788 543 T HA -0.181 4.168 4.350 -0.001 0.000 0.268 543 T C 1.756 176.346 174.700 -0.183 0.000 1.044 543 T CA 1.778 63.763 62.100 -0.191 0.000 1.139 543 T CB -0.263 68.561 68.868 -0.073 0.000 0.867 543 T HN 0.341 nan 8.240 nan 0.000 0.454 544 E N 0.421 120.559 120.200 -0.102 0.000 2.106 544 E HA -0.073 4.276 4.350 -0.001 0.000 0.192 544 E C 2.081 178.618 176.600 -0.104 0.000 0.984 544 E CA 0.624 56.981 56.400 -0.071 0.000 0.806 544 E CB -0.190 29.504 29.700 -0.010 0.000 0.750 544 E HN 0.222 nan 8.360 nan 0.000 0.458 545 L N 1.014 122.139 121.223 -0.164 0.000 1.994 545 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 545 L C 1.987 178.691 176.870 -0.276 0.000 1.071 545 L CA 1.616 56.312 54.840 -0.241 0.000 0.745 545 L CB -0.486 41.351 42.059 -0.370 0.000 0.892 545 L HN 0.126 nan 8.230 nan 0.000 0.431 546 L N -0.370 120.614 121.223 -0.399 0.000 2.042 546 L HA -0.271 4.068 4.340 -0.001 0.000 0.210 546 L C 2.681 179.392 176.870 -0.264 0.000 1.076 546 L CA 1.943 56.555 54.840 -0.379 0.000 0.749 546 L CB -0.689 41.079 42.059 -0.485 0.000 0.893 546 L HN 0.376 nan 8.230 nan 0.000 0.432 547 K N 0.369 120.643 120.400 -0.211 0.000 2.025 547 K HA -0.146 4.174 4.320 -0.001 0.000 0.207 547 K C 2.024 178.578 176.600 -0.077 0.000 1.049 547 K CA 1.677 57.876 56.287 -0.146 0.000 0.933 547 K CB -0.009 32.425 32.500 -0.111 0.000 0.714 547 K HN 0.272 nan 8.250 nan 0.000 0.438 548 V N -0.729 119.159 119.914 -0.043 0.000 2.594 548 V HA -0.216 3.903 4.120 -0.001 0.000 0.253 548 V C 2.170 178.278 176.094 0.024 0.000 1.069 548 V CA 1.611 63.929 62.300 0.031 0.000 1.082 548 V CB -0.719 31.115 31.823 0.019 0.000 0.680 548 V HN 0.273 nan 8.190 nan 0.000 0.469 549 M N 0.847 120.413 119.600 -0.057 0.000 2.358 549 M HA 0.081 4.560 4.480 -0.001 0.000 0.264 549 M C 1.810 178.082 176.300 -0.046 0.000 1.064 549 M CA 2.001 57.266 55.300 -0.059 0.000 1.093 549 M CB -0.302 32.219 32.600 -0.132 0.000 1.401 549 M HN 0.665 nan 8.290 nan 0.000 0.440 550 I N -3.750 116.756 120.570 -0.108 0.000 3.914 550 I HA 0.169 4.338 4.170 -0.001 0.000 0.333 550 I C 0.630 176.807 176.117 0.101 0.000 1.449 550 I CA -0.545 60.691 61.300 -0.107 0.000 1.135 550 I CB -0.444 37.271 38.000 -0.475 0.000 1.073 550 I HN 0.024 nan 8.210 nan 0.000 0.401 551 H N 4.021 123.113 119.070 0.037 0.000 3.094 551 H HA 0.055 4.611 4.556 -0.000 0.000 0.320 551 H C -1.513 173.857 175.328 0.069 0.000 1.000 551 H CA -0.487 55.582 56.048 0.035 0.000 1.413 551 H CB 1.282 31.050 29.762 0.010 0.000 1.405 551 H HN 0.107 nan 8.280 nan 0.000 0.586 552 P HA -0.145 nan 4.420 nan 0.000 0.217 552 P C 0.182 177.558 177.300 0.128 0.000 1.148 552 P CA 1.258 64.354 63.100 -0.006 0.000 0.828 552 P CB 0.164 31.803 31.700 -0.102 0.000 0.783 553 D N -0.380 120.242 120.400 0.369 0.000 2.365 553 D HA 0.061 4.701 4.640 -0.001 0.000 0.237 553 D C -1.383 174.994 176.300 0.127 0.000 1.190 553 D CA -2.594 51.543 54.000 0.227 0.000 0.867 553 D CB 0.626 41.535 40.800 0.181 0.000 1.050 553 D HN 0.027 nan 8.370 nan 0.000 0.491 554 P HA -0.167 nan 4.420 nan 0.000 0.219 554 P C 0.798 178.042 177.300 -0.094 0.000 1.146 554 P CA 1.020 64.135 63.100 0.026 0.000 0.808 554 P CB 0.360 32.101 31.700 0.068 0.000 0.779 555 E N -0.482 119.593 120.200 -0.207 0.000 2.204 555 E HA -0.140 4.210 4.350 -0.001 0.000 0.195 555 E C 2.128 178.629 176.600 -0.165 0.000 0.990 555 E CA 0.554 56.797 56.400 -0.261 0.000 0.821 555 E CB -0.188 29.349 29.700 -0.272 0.000 0.750 555 E HN 0.183 nan 8.360 nan 0.000 0.477 556 R N 0.922 121.320 120.500 -0.171 0.000 2.193 556 R HA 0.068 4.408 4.340 -0.001 0.000 0.213 556 R C 0.714 176.942 176.300 -0.119 0.000 1.055 556 R CA 0.312 56.268 56.100 -0.240 0.000 0.995 556 R CB -0.105 29.808 30.300 -0.644 0.000 0.893 556 R HN 0.119 nan 8.270 nan 0.000 0.459 557 R N 1.806 122.283 120.500 -0.039 0.000 2.590 557 R HA 0.105 4.445 4.340 -0.001 0.000 0.274 557 R C -2.084 174.220 176.300 0.007 0.000 1.061 557 R CA -1.371 54.738 56.100 0.016 0.000 1.081 557 R CB -0.079 30.260 30.300 0.066 0.000 0.984 557 R HN 0.019 nan 8.270 nan 0.000 0.448 558 P HA -0.019 nan 4.420 nan 0.000 0.271 558 P C -0.350 176.982 177.300 0.053 0.000 1.218 558 P CA -0.249 62.877 63.100 0.042 0.000 0.780 558 P CB 0.992 32.732 31.700 0.066 0.000 0.901 559 S N 1.369 117.103 115.700 0.056 0.000 2.589 559 S HA 0.215 4.684 4.470 -0.001 0.000 0.265 559 S C 1.585 176.242 174.600 0.095 0.000 1.342 559 S CA 0.089 58.340 58.200 0.085 0.000 1.005 559 S CB 0.141 63.385 63.200 0.074 0.000 0.909 559 S HN 0.535 nan 8.310 nan 0.000 0.555 560 A N 1.639 124.536 122.820 0.128 0.000 1.972 560 A HA -0.058 4.262 4.320 -0.001 0.000 0.219 560 A C 2.163 179.785 177.584 0.062 0.000 1.169 560 A CA 1.576 53.658 52.037 0.074 0.000 0.635 560 A CB -0.805 18.208 19.000 0.021 0.000 0.810 560 A HN 0.930 nan 8.150 nan 0.000 0.446 561 M N -0.509 119.137 119.600 0.077 0.000 2.099 561 M HA -0.080 4.400 4.480 -0.001 0.000 0.262 561 M C 2.320 178.661 176.300 0.067 0.000 1.067 561 M CA 1.557 56.898 55.300 0.068 0.000 1.124 561 M CB -0.245 32.395 32.600 0.067 0.000 1.353 561 M HN 0.417 nan 8.290 nan 0.000 0.410 562 A N 0.460 123.321 122.820 0.069 0.000 1.940 562 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 562 A C 1.980 179.637 177.584 0.122 0.000 1.176 562 A CA 1.578 53.661 52.037 0.077 0.000 0.631 562 A CB -0.975 18.067 19.000 0.069 0.000 0.814 562 A HN 0.586 nan 8.150 nan 0.000 0.446 563 L N 0.558 121.845 121.223 0.106 0.000 1.994 563 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 563 L C 2.625 179.558 176.870 0.105 0.000 1.071 563 L CA 2.571 57.470 54.840 0.099 0.000 0.745 563 L CB -0.673 41.410 42.059 0.040 0.000 0.892 563 L HN 0.423 nan 8.230 nan 0.000 0.431 564 V N -2.243 117.715 119.914 0.074 0.000 2.469 564 V HA -0.258 3.862 4.120 -0.001 0.000 0.251 564 V C 2.079 178.222 176.094 0.081 0.000 1.064 564 V CA 2.120 64.460 62.300 0.067 0.000 1.066 564 V CB -1.094 30.761 31.823 0.054 0.000 0.667 564 V HN 0.563 nan 8.190 nan 0.000 0.461 565 K N -0.653 119.798 120.400 0.085 0.000 2.444 565 K HA 0.114 4.433 4.320 -0.001 0.000 0.193 565 K C 0.743 177.389 176.600 0.077 0.000 1.024 565 K CA -0.193 56.134 56.287 0.067 0.000 1.077 565 K CB -0.207 32.318 32.500 0.042 0.000 0.833 565 K HN 0.606 nan 8.250 nan 0.000 0.517 566 H N 1.541 120.629 119.070 0.029 0.000 2.848 566 H HA -0.023 4.532 4.556 -0.001 0.000 0.341 566 H C 1.170 176.517 175.328 0.033 0.000 1.060 566 H CA 0.461 56.528 56.048 0.031 0.000 1.444 566 H CB 1.209 30.994 29.762 0.039 0.000 1.446 566 H HN 0.152 nan 8.280 nan 0.000 0.583 567 S N 3.171 118.866 115.700 -0.008 0.000 2.382 567 S HA -0.177 4.293 4.470 -0.001 0.000 0.228 567 S C 2.220 176.932 174.600 0.187 0.000 1.027 567 S CA 1.130 59.368 58.200 0.063 0.000 0.991 567 S CB -0.749 62.440 63.200 -0.019 0.000 0.823 567 S HN 0.453 nan 8.310 nan 0.000 0.469 568 V N 1.562 121.722 119.914 0.410 0.000 2.453 568 V HA -0.011 4.109 4.120 -0.001 0.000 0.252 568 V C 1.204 177.379 176.094 0.136 0.000 1.068 568 V CA 1.441 63.893 62.300 0.253 0.000 1.070 568 V CB -0.558 31.409 31.823 0.241 0.000 0.664 568 V HN 0.485 nan 8.190 nan 0.000 0.461 569 L N 0.000 121.316 121.223 0.154 0.000 2.949 569 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 569 L CA 0.000 54.887 54.840 0.079 0.000 0.813 569 L CB 0.000 42.112 42.059 0.088 0.000 0.961 569 L HN 0.000 nan 8.230 nan 0.000 0.502