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 2in6_1_A DATA FIRST_RESID 291 DATA SEQUENCE MKSRYTTEFH ELEKIGSGEF GSVFKCVKRL DGCIYAIKRS KKPXXXSVDE DATA SEQUENCE QNALREVYAH AVLGQHSHVV RYFSAWAEDD HMLIQNEYCN GGSLADAISE DATA SEQUENCE NYRIMSYFKE AELKDLLLQV GRGLRYIHSM SLVHMDIKPS NIFISXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXKVMFK IGDLGHVTRI SSPQVEEGDS RFLANEVLQE DATA SEQUENCE NYTHLPKADI FALALTVVCA AGAEPLPRNG DQWHEIRQGR LPRIPQVLSQ DATA SEQUENCE EFTELLKVMI HPDPERRPSA MALVKHSVL 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 291 M HA 0.000 nan 4.480 nan 0.000 0.227 291 M C 0.000 176.327 176.300 0.046 0.000 1.140 291 M CA 0.000 55.329 55.300 0.049 0.000 0.988 291 M CB 0.000 32.634 32.600 0.056 0.000 1.302 292 K N 2.401 122.828 120.400 0.044 0.000 4.075 292 K HA -0.082 4.237 4.320 -0.001 0.000 0.278 292 K C -0.386 176.249 176.600 0.059 0.000 0.862 292 K CA 0.955 57.267 56.287 0.041 0.000 0.762 292 K CB -2.507 30.004 32.500 0.018 0.000 1.660 292 K HN 0.608 nan 8.250 nan 0.000 0.437 293 S N -0.208 115.552 115.700 0.101 0.000 2.605 293 S HA -0.181 4.288 4.470 -0.001 0.000 0.309 293 S C 1.829 176.512 174.600 0.139 0.000 1.257 293 S CA 0.811 59.109 58.200 0.164 0.000 1.033 293 S CB 0.399 63.742 63.200 0.239 0.000 0.742 293 S HN 0.572 nan 8.310 nan 0.000 0.487 294 R N 3.073 123.658 120.500 0.142 0.000 2.083 294 R HA -0.175 4.165 4.340 -0.001 0.000 0.237 294 R C 2.020 178.429 176.300 0.181 0.000 1.137 294 R CA 2.167 58.267 56.100 0.001 0.000 0.951 294 R CB -0.646 29.467 30.300 -0.312 0.000 0.851 294 R HN 0.856 nan 8.270 nan 0.000 0.434 295 Y N 1.502 122.006 120.300 0.339 0.000 2.081 295 Y HA -0.264 4.285 4.550 -0.001 0.000 0.280 295 Y C 2.234 178.311 175.900 0.295 0.000 1.163 295 Y CA 2.559 60.937 58.100 0.464 0.000 1.135 295 Y CB -0.667 38.005 38.460 0.353 0.000 0.970 295 Y HN 0.093 nan 8.280 nan 0.000 0.498 296 T N -1.405 113.251 114.554 0.170 0.000 2.746 296 T HA -0.202 4.148 4.350 -0.001 0.000 0.267 296 T C 1.919 176.604 174.700 -0.024 0.000 1.039 296 T CA 1.987 64.096 62.100 0.015 0.000 1.142 296 T CB -0.701 68.209 68.868 0.069 0.000 0.866 296 T HN 0.460 nan 8.240 nan 0.000 0.444 297 T N 1.037 115.585 114.554 -0.011 0.000 2.942 297 T HA -0.041 4.308 4.350 -0.001 0.000 0.265 297 T C 1.746 176.356 174.700 -0.150 0.000 1.062 297 T CA 0.798 62.857 62.100 -0.068 0.000 1.139 297 T CB -0.104 68.726 68.868 -0.063 0.000 0.883 297 T HN 0.237 nan 8.240 nan 0.000 0.468 298 E N -0.403 119.667 120.200 -0.217 0.000 2.400 298 E HA 0.180 4.530 4.350 -0.001 0.000 0.195 298 E C -0.404 175.743 176.600 -0.755 0.000 1.012 298 E CA 0.264 56.351 56.400 -0.522 0.000 0.875 298 E CB 0.335 29.598 29.700 -0.728 0.000 0.859 298 E HN 0.504 nan 8.360 nan 0.000 0.498 299 F N -0.252 119.595 119.950 -0.172 0.000 2.563 299 F HA 0.288 4.815 4.527 -0.000 0.000 0.316 299 F C 0.106 175.806 175.800 -0.167 0.000 1.076 299 F CA -1.280 56.611 58.000 -0.182 0.000 0.921 299 F CB 1.356 40.183 39.000 -0.288 0.000 1.209 299 F HN -0.181 nan 8.300 nan 0.000 0.462 300 H N 1.804 120.869 119.070 -0.008 0.000 2.556 300 H HA 0.227 4.783 4.556 -0.000 0.000 0.310 300 H C -0.552 174.741 175.328 -0.058 0.000 1.057 300 H CA -0.597 55.415 56.048 -0.059 0.000 1.264 300 H CB 0.855 30.590 29.762 -0.045 0.000 1.404 300 H HN 0.645 nan 8.280 nan 0.000 0.462 301 E N 5.409 125.358 120.200 -0.420 0.000 2.217 301 E HA 0.057 4.406 4.350 -0.001 0.000 0.279 301 E C 0.319 176.608 176.600 -0.520 0.000 1.068 301 E CA -0.098 56.077 56.400 -0.375 0.000 0.882 301 E CB 0.597 30.134 29.700 -0.272 0.000 1.039 301 E HN 0.792 nan 8.360 nan 0.000 0.418 302 L N 3.878 124.897 121.223 -0.340 0.000 2.116 302 L HA 0.105 4.445 4.340 -0.001 0.000 0.200 302 L C 0.762 177.582 176.870 -0.083 0.000 1.084 302 L CA 0.663 55.352 54.840 -0.252 0.000 0.766 302 L CB -0.106 41.849 42.059 -0.174 0.000 0.930 302 L HN 0.596 nan 8.230 nan 0.000 0.453 303 E N -0.511 119.688 120.200 -0.001 0.000 2.412 303 E HA 0.258 4.608 4.350 -0.001 0.000 0.279 303 E C -1.197 175.505 176.600 0.169 0.000 0.984 303 E CA -0.920 55.526 56.400 0.077 0.000 0.788 303 E CB 1.859 31.579 29.700 0.034 0.000 1.277 303 E HN -0.106 nan 8.360 nan 0.000 0.455 304 K N 2.589 123.090 120.400 0.168 0.000 2.349 304 K HA 0.206 4.526 4.320 -0.001 0.000 0.288 304 K C 0.660 177.209 176.600 -0.085 0.000 1.058 304 K CA -0.227 56.039 56.287 -0.036 0.000 0.953 304 K CB 0.428 32.889 32.500 -0.064 0.000 0.997 304 K HN 0.720 nan 8.250 nan 0.000 0.477 305 I N 0.393 120.877 120.570 -0.144 0.000 4.181 305 I HA 0.385 4.555 4.170 -0.001 0.000 0.331 305 I C 0.466 176.551 176.117 -0.053 0.000 1.312 305 I CA -0.489 60.789 61.300 -0.037 0.000 1.146 305 I CB 0.932 38.968 38.000 0.060 0.000 1.074 305 I HN 0.517 nan 8.210 nan 0.000 0.402 306 G N 0.340 109.045 108.800 -0.158 0.000 2.742 306 G HA2 0.542 4.501 3.960 -0.001 0.000 0.296 306 G HA3 0.542 4.501 3.960 -0.001 0.000 0.296 306 G C -1.794 173.003 174.900 -0.171 0.000 1.436 306 G CA -0.321 44.716 45.100 -0.106 0.000 0.928 306 G HN 0.041 nan 8.290 nan 0.000 0.520 307 S N -0.945 114.702 115.700 -0.088 0.000 2.564 307 S HA 0.933 5.403 4.470 -0.001 0.000 0.274 307 S C 0.043 174.625 174.600 -0.031 0.000 1.124 307 S CA 0.242 58.393 58.200 -0.082 0.000 0.869 307 S CB 1.790 64.951 63.200 -0.065 0.000 1.105 307 S HN 1.822 nan 8.310 nan 0.000 0.472 308 G N 0.309 109.097 108.800 -0.021 0.000 2.749 308 G HA2 0.543 4.503 3.960 -0.001 0.000 0.300 308 G HA3 0.543 4.503 3.960 -0.001 0.000 0.300 308 G C 0.228 175.133 174.900 0.009 0.000 1.352 308 G CA 0.214 45.316 45.100 0.003 0.000 0.789 308 G HN 0.796 nan 8.290 nan 0.000 0.509 309 E N -2.078 118.133 120.200 0.017 0.000 2.268 309 E HA 0.390 4.740 4.350 -0.001 0.000 0.195 309 E C 0.952 177.559 176.600 0.012 0.000 0.995 309 E CA 1.553 57.963 56.400 0.016 0.000 0.836 309 E CB -0.497 29.216 29.700 0.022 0.000 0.763 309 E HN 1.918 nan 8.360 nan 0.000 0.491 310 F N -1.011 118.945 119.950 0.010 0.000 2.971 310 F HA 0.641 5.167 4.527 -0.001 0.000 0.373 310 F C 0.628 176.432 175.800 0.006 0.000 1.288 310 F CA -0.249 57.755 58.000 0.007 0.000 1.204 310 F CB 0.486 39.483 39.000 -0.004 0.000 1.852 310 F HN 0.875 nan 8.300 nan 0.000 0.624 311 G N 0.604 109.409 108.800 0.009 0.000 2.539 311 G HA2 0.478 4.437 3.960 -0.001 0.000 0.686 311 G HA3 0.478 4.437 3.960 -0.001 0.000 0.686 311 G C -0.779 174.092 174.900 -0.049 0.000 1.258 311 G CA -0.289 44.811 45.100 -0.000 0.000 0.846 311 G HN 1.556 nan 8.290 nan 0.000 0.647 312 S N -1.220 114.426 115.700 -0.091 0.000 2.607 312 S HA 0.825 5.295 4.470 -0.001 0.000 0.303 312 S C 0.043 174.389 174.600 -0.425 0.000 1.086 312 S CA -0.717 57.301 58.200 -0.303 0.000 0.995 312 S CB 2.117 65.043 63.200 -0.456 0.000 1.084 312 S HN 1.240 nan 8.310 nan 0.000 0.507 313 V N 2.437 122.015 119.914 -0.560 0.000 2.459 313 V HA 0.588 4.708 4.120 -0.001 0.000 0.295 313 V C -1.276 174.441 176.094 -0.629 0.000 1.029 313 V CA -0.569 61.498 62.300 -0.388 0.000 0.874 313 V CB 0.739 32.462 31.823 -0.166 0.000 0.985 313 V HN 0.768 nan 8.190 nan 0.000 0.438 314 F N 2.174 122.112 119.950 -0.021 0.000 2.532 314 F HA 0.512 5.039 4.527 -0.000 0.000 0.321 314 F C 0.246 176.018 175.800 -0.047 0.000 1.089 314 F CA -0.893 57.099 58.000 -0.013 0.000 0.926 314 F CB 1.834 40.855 39.000 0.036 0.000 1.168 314 F HN 0.306 nan 8.300 nan 0.000 0.459 315 K N 3.181 123.619 120.400 0.063 0.000 2.349 315 K HA 0.527 4.847 4.320 -0.001 0.000 0.289 315 K C -1.492 175.043 176.600 -0.108 0.000 1.064 315 K CA -0.028 56.164 56.287 -0.157 0.000 0.947 315 K CB 0.148 32.451 32.500 -0.329 0.000 1.007 315 K HN 0.783 nan 8.250 nan 0.000 0.478 316 C N 3.172 122.415 119.300 -0.094 0.000 2.712 316 C HA 0.451 4.910 4.460 -0.001 0.000 0.308 316 C C -0.581 174.448 174.990 0.064 0.000 1.201 316 C CA -1.094 57.905 59.018 -0.031 0.000 1.554 316 C CB 1.509 29.241 27.740 -0.014 0.000 2.117 316 C HN 0.530 nan 8.230 nan 0.000 0.480 317 V N 2.367 122.343 119.914 0.103 0.000 2.370 317 V HA 0.334 4.453 4.120 -0.001 0.000 0.279 317 V C 0.219 176.469 176.094 0.260 0.000 1.029 317 V CA -0.457 61.934 62.300 0.151 0.000 0.870 317 V CB 1.202 33.085 31.823 0.099 0.000 0.984 317 V HN 0.829 nan 8.190 nan 0.000 0.451 318 K N 4.621 125.205 120.400 0.306 0.000 2.349 318 K HA 0.247 4.567 4.320 -0.001 0.000 0.288 318 K C 1.183 177.717 176.600 -0.110 0.000 1.058 318 K CA -0.292 55.976 56.287 -0.033 0.000 0.953 318 K CB 0.545 33.036 32.500 -0.014 0.000 0.997 318 K HN 0.576 nan 8.250 nan 0.000 0.477 319 R N 2.716 123.085 120.500 -0.218 0.000 2.081 319 R HA -0.173 4.167 4.340 -0.001 0.000 0.235 319 R C 1.975 178.198 176.300 -0.129 0.000 1.131 319 R CA 1.163 57.178 56.100 -0.142 0.000 0.960 319 R CB -0.407 29.797 30.300 -0.160 0.000 0.856 319 R HN 0.559 nan 8.270 nan 0.000 0.436 320 L N 1.826 122.945 121.223 -0.174 0.000 2.056 320 L HA -0.144 4.196 4.340 -0.001 0.000 0.207 320 L C 1.432 178.254 176.870 -0.080 0.000 1.078 320 L CA 2.022 56.785 54.840 -0.128 0.000 0.749 320 L CB -0.300 41.668 42.059 -0.151 0.000 0.901 320 L HN 0.233 nan 8.230 nan 0.000 0.433 321 D N -2.114 118.250 120.400 -0.060 0.000 2.369 321 D HA 0.165 4.804 4.640 -0.001 0.000 0.211 321 D C 1.583 177.879 176.300 -0.008 0.000 1.077 321 D CA 0.601 54.591 54.000 -0.016 0.000 0.842 321 D CB -0.123 40.690 40.800 0.021 0.000 0.947 321 D HN 0.349 nan 8.370 nan 0.000 0.509 322 G N -0.343 108.449 108.800 -0.015 0.000 2.189 322 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.267 322 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.267 322 G C 0.375 175.255 174.900 -0.034 0.000 0.975 322 G CA 0.458 45.547 45.100 -0.020 0.000 0.644 322 G HN 0.506 nan 8.290 nan 0.000 0.537 323 C N 0.245 119.521 119.300 -0.040 0.000 2.364 323 C HA 0.731 5.191 4.460 -0.001 0.000 0.356 323 C C 1.012 175.823 174.990 -0.299 0.000 1.201 323 C CA -0.869 58.020 59.018 -0.213 0.000 2.227 323 C CB 0.783 28.296 27.740 -0.379 0.000 2.387 323 C HN 0.414 nan 8.230 nan 0.000 0.546 324 I N 1.892 122.218 120.570 -0.406 0.000 2.365 324 I HA 0.380 4.550 4.170 -0.001 0.000 0.291 324 I C -0.659 175.107 176.117 -0.585 0.000 1.004 324 I CA 0.081 61.175 61.300 -0.344 0.000 1.311 324 I CB 0.433 38.277 38.000 -0.261 0.000 1.401 324 I HN 0.578 nan 8.210 nan 0.000 0.491 325 Y N 3.552 123.813 120.300 -0.064 0.000 2.570 325 Y HA 0.704 5.254 4.550 -0.001 0.000 0.345 325 Y C 0.140 176.024 175.900 -0.027 0.000 1.014 325 Y CA -1.164 56.920 58.100 -0.028 0.000 1.063 325 Y CB 1.753 40.168 38.460 -0.075 0.000 1.272 325 Y HN 0.520 nan 8.280 nan 0.000 0.477 326 A N 2.617 125.580 122.820 0.240 0.000 2.274 326 A HA 0.754 5.074 4.320 -0.001 0.000 0.309 326 A C -0.932 176.696 177.584 0.074 0.000 1.226 326 A CA -0.432 51.692 52.037 0.146 0.000 0.853 326 A CB -0.192 18.892 19.000 0.140 0.000 1.146 326 A HN 0.679 nan 8.150 nan 0.000 0.518 327 I N 2.547 123.147 120.570 0.051 0.000 2.439 327 I HA 0.302 4.471 4.170 -0.001 0.000 0.285 327 I C 0.043 176.166 176.117 0.010 0.000 1.021 327 I CA -0.448 60.846 61.300 -0.009 0.000 1.091 327 I CB 1.926 39.908 38.000 -0.029 0.000 1.242 327 I HN 0.684 nan 8.210 nan 0.000 0.439 328 K N 7.178 127.534 120.400 -0.074 0.000 2.183 328 K HA 0.482 4.802 4.320 -0.001 0.000 0.274 328 K C -0.568 175.950 176.600 -0.137 0.000 1.009 328 K CA -0.625 55.616 56.287 -0.076 0.000 0.888 328 K CB 1.285 33.747 32.500 -0.063 0.000 1.078 328 K HN 0.581 nan 8.250 nan 0.000 0.459 329 R N 2.600 123.048 120.500 -0.087 0.000 2.409 329 R HA 0.249 4.589 4.340 -0.001 0.000 0.313 329 R C -1.382 174.885 176.300 -0.055 0.000 0.953 329 R CA -0.361 55.636 56.100 -0.172 0.000 0.849 329 R CB 1.210 31.325 30.300 -0.309 0.000 1.171 329 R HN 0.819 nan 8.270 nan 0.000 0.458 330 S N 1.541 117.235 115.700 -0.010 0.000 2.632 330 S HA 0.632 5.102 4.470 -0.001 0.000 0.289 330 S C -0.638 174.053 174.600 0.152 0.000 1.115 330 S CA -1.039 57.201 58.200 0.067 0.000 0.889 330 S CB 1.576 64.773 63.200 -0.004 0.000 1.116 330 S HN 0.660 nan 8.310 nan 0.000 0.486 331 K N 1.090 121.539 120.400 0.082 0.000 2.383 331 K HA 0.337 4.656 4.320 -0.001 0.000 0.286 331 K C 0.021 176.552 176.600 -0.114 0.000 1.051 331 K CA -0.357 55.870 56.287 -0.100 0.000 0.974 331 K CB -0.333 32.109 32.500 -0.096 0.000 0.968 331 K HN 0.737 nan 8.250 nan 0.000 0.475 332 K N 3.646 123.946 120.400 -0.166 0.000 2.472 332 K HA 0.080 4.400 4.320 -0.001 0.000 0.280 332 K C -1.978 174.568 176.600 -0.090 0.000 1.028 332 K CA -1.098 55.124 56.287 -0.109 0.000 1.045 332 K CB 0.300 32.737 32.500 -0.104 0.000 0.902 332 K HN 0.571 nan 8.250 nan 0.000 0.478 338 V N 1.312 121.212 119.914 -0.024 0.000 2.392 338 V HA -0.158 3.962 4.120 -0.001 0.000 0.249 338 V C 2.063 178.132 176.094 -0.043 0.000 1.059 338 V CA 2.589 64.871 62.300 -0.030 0.000 1.051 338 V CB -0.986 30.821 31.823 -0.027 0.000 0.658 338 V HN 0.947 nan 8.190 nan 0.000 0.455 339 D N -0.548 119.826 120.400 -0.044 0.000 2.182 339 D HA -0.188 4.452 4.640 -0.001 0.000 0.201 339 D C 2.198 178.460 176.300 -0.063 0.000 0.986 339 D CA 1.330 55.297 54.000 -0.055 0.000 0.847 339 D CB -0.127 40.644 40.800 -0.048 0.000 0.942 339 D HN 0.565 nan 8.370 nan 0.000 0.467 340 E N 0.217 120.385 120.200 -0.054 0.000 2.107 340 E HA -0.158 4.192 4.350 -0.001 0.000 0.191 340 E C 1.783 178.340 176.600 -0.072 0.000 0.982 340 E CA 0.555 56.919 56.400 -0.060 0.000 0.809 340 E CB 0.150 29.825 29.700 -0.042 0.000 0.756 340 E HN 0.344 nan 8.360 nan 0.000 0.459 341 Q N 0.263 120.032 119.800 -0.053 0.000 2.084 341 Q HA -0.168 4.171 4.340 -0.001 0.000 0.202 341 Q C 2.109 178.062 176.000 -0.079 0.000 0.978 341 Q CA 1.310 57.086 55.803 -0.045 0.000 0.844 341 Q CB -0.186 28.539 28.738 -0.021 0.000 0.898 341 Q HN 0.156 nan 8.270 nan 0.000 0.426 342 N N 0.742 119.389 118.700 -0.087 0.000 2.084 342 N HA -0.146 4.594 4.740 -0.001 0.000 0.190 342 N C 1.591 177.020 175.510 -0.136 0.000 1.030 342 N CA 1.631 54.613 53.050 -0.114 0.000 0.849 342 N CB -0.263 38.151 38.487 -0.121 0.000 1.012 342 N HN 0.261 nan 8.380 nan 0.000 0.423 343 A N 0.487 123.230 122.820 -0.128 0.000 1.933 343 A HA -0.035 4.284 4.320 -0.001 0.000 0.218 343 A C 2.404 179.869 177.584 -0.199 0.000 1.175 343 A CA 0.921 52.876 52.037 -0.136 0.000 0.628 343 A CB -0.623 18.311 19.000 -0.111 0.000 0.814 343 A HN 0.356 nan 8.150 nan 0.000 0.444 344 L N -1.434 119.629 121.223 -0.265 0.000 2.156 344 L HA -0.084 4.255 4.340 -0.001 0.000 0.208 344 L C 2.758 179.203 176.870 -0.709 0.000 1.095 344 L CA 0.817 55.334 54.840 -0.538 0.000 0.770 344 L CB -0.443 41.282 42.059 -0.555 0.000 0.914 344 L HN 0.336 nan 8.230 nan 0.000 0.439 345 R N 0.157 120.453 120.500 -0.340 0.000 2.127 345 R HA -0.229 4.111 4.340 -0.001 0.000 0.238 345 R C 2.167 178.372 176.300 -0.158 0.000 1.134 345 R CA 1.622 57.625 56.100 -0.161 0.000 0.975 345 R CB -0.208 30.048 30.300 -0.074 0.000 0.865 345 R HN 0.438 nan 8.270 nan 0.000 0.447 346 E N 0.461 120.559 120.200 -0.169 0.000 2.077 346 E HA -0.164 4.185 4.350 -0.001 0.000 0.193 346 E C 1.831 178.389 176.600 -0.070 0.000 0.989 346 E CA 1.373 57.712 56.400 -0.101 0.000 0.800 346 E CB 0.145 29.814 29.700 -0.052 0.000 0.746 346 E HN 0.088 nan 8.360 nan 0.000 0.452 347 V N 0.516 120.335 119.914 -0.159 0.000 2.295 347 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 347 V C 2.063 178.079 176.094 -0.130 0.000 1.049 347 V CA 1.977 64.182 62.300 -0.159 0.000 1.024 347 V CB -0.843 30.855 31.823 -0.209 0.000 0.648 347 V HN 0.405 nan 8.190 nan 0.000 0.447 348 Y N 0.295 120.539 120.300 -0.093 0.000 2.181 348 Y HA -0.185 4.365 4.550 -0.001 0.000 0.288 348 Y C 2.637 178.461 175.900 -0.126 0.000 1.146 348 Y CA 0.664 58.703 58.100 -0.101 0.000 1.164 348 Y CB -0.442 37.977 38.460 -0.068 0.000 0.982 348 Y HN 0.249 nan 8.280 nan 0.000 0.515 349 A N 0.116 122.944 122.820 0.013 0.000 1.865 349 A HA -0.248 4.071 4.320 -0.001 0.000 0.217 349 A C 1.857 179.355 177.584 -0.144 0.000 1.191 349 A CA 1.838 53.825 52.037 -0.083 0.000 0.623 349 A CB -1.075 17.842 19.000 -0.139 0.000 0.826 349 A HN 0.464 nan 8.150 nan 0.000 0.444 350 H N -0.398 118.587 119.070 -0.142 0.000 2.319 350 H HA -0.147 4.409 4.556 -0.001 0.000 0.297 350 H C 2.448 177.559 175.328 -0.361 0.000 1.097 350 H CA 1.728 57.632 56.048 -0.239 0.000 1.285 350 H CB -0.527 29.004 29.762 -0.385 0.000 1.368 350 H HN 0.507 nan 8.280 nan 0.000 0.495 351 A N 0.675 123.261 122.820 -0.390 0.000 2.172 351 A HA -0.044 4.276 4.320 -0.001 0.000 0.216 351 A C 2.412 179.988 177.584 -0.014 0.000 1.154 351 A CA 1.533 53.419 52.037 -0.253 0.000 0.701 351 A CB -0.389 18.507 19.000 -0.173 0.000 0.789 351 A HN 0.348 nan 8.150 nan 0.000 0.465 352 V N -4.696 115.215 119.914 -0.006 0.000 3.645 352 V HA 0.381 4.501 4.120 -0.001 0.000 0.275 352 V C 0.837 176.972 176.094 0.068 0.000 1.356 352 V CA 0.331 62.644 62.300 0.023 0.000 1.051 352 V CB -0.247 31.563 31.823 -0.022 0.000 0.828 352 V HN 0.247 nan 8.190 nan 0.000 0.441 353 L N 1.839 123.127 121.223 0.108 0.000 3.108 353 L HA 0.598 4.938 4.340 -0.001 0.000 0.251 353 L C 1.583 178.671 176.870 0.362 0.000 1.315 353 L CA 0.449 55.458 54.840 0.282 0.000 1.048 353 L CB 0.408 42.565 42.059 0.163 0.000 1.432 353 L HN 0.334 nan 8.230 nan 0.000 0.543 354 G N -0.241 108.732 108.800 0.288 0.000 3.284 354 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.236 354 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.236 354 G C 0.962 175.935 174.900 0.121 0.000 1.158 354 G CA 0.006 45.230 45.100 0.206 0.000 0.774 354 G HN 0.460 nan 8.290 nan 0.000 0.545 355 Q N -0.309 119.573 119.800 0.137 0.000 2.118 355 Q HA 0.127 4.467 4.340 -0.001 0.000 0.219 355 Q C -0.766 175.113 176.000 -0.202 0.000 0.794 355 Q CA -0.346 55.466 55.803 0.015 0.000 1.035 355 Q CB 0.049 28.850 28.738 0.106 0.000 1.177 355 Q HN 0.434 nan 8.270 nan 0.000 0.478 356 H N 0.440 119.253 119.070 -0.427 0.000 2.495 356 H HA 0.330 4.886 4.556 -0.001 0.000 0.348 356 H C 0.047 175.202 175.328 -0.288 0.000 1.113 356 H CA -0.233 55.464 56.048 -0.584 0.000 1.195 356 H CB 2.274 31.355 29.762 -1.135 0.000 1.521 356 H HN 0.016 nan 8.280 nan 0.000 0.509 357 S N 2.179 117.470 115.700 -0.683 0.000 2.419 357 S HA -0.155 4.314 4.470 -0.001 0.000 0.235 357 S C 0.678 174.972 174.600 -0.510 0.000 1.019 357 S CA 1.247 59.106 58.200 -0.568 0.000 0.982 357 S CB -0.146 62.618 63.200 -0.726 0.000 0.789 357 S HN 0.665 nan 8.310 nan 0.000 0.490 358 H N -0.775 118.422 119.070 0.211 0.000 2.486 358 H HA 0.446 5.002 4.556 -0.000 0.000 0.284 358 H C -0.851 174.630 175.328 0.255 0.000 1.103 358 H CA -0.254 55.959 56.048 0.275 0.000 1.089 358 H CB 0.537 30.479 29.762 0.300 0.000 1.603 358 H HN 0.039 nan 8.280 nan 0.000 0.557 359 V N 1.247 121.329 119.914 0.279 0.000 2.638 359 V HA 0.122 4.241 4.120 -0.001 0.000 0.306 359 V C 0.058 176.292 176.094 0.233 0.000 1.052 359 V CA -1.166 61.289 62.300 0.259 0.000 0.885 359 V CB 2.444 34.437 31.823 0.282 0.000 0.999 359 V HN -0.012 nan 8.190 nan 0.000 0.424 360 V N 4.948 125.025 119.914 0.272 0.000 2.584 360 V HA 0.009 4.129 4.120 -0.001 0.000 0.303 360 V C 0.893 177.158 176.094 0.285 0.000 1.035 360 V CA 0.246 62.701 62.300 0.258 0.000 1.172 360 V CB -0.006 31.975 31.823 0.265 0.000 0.896 360 V HN 0.794 nan 8.190 nan 0.000 0.486 361 R N 3.325 123.952 120.500 0.213 0.000 2.543 361 R HA 0.254 4.593 4.340 -0.001 0.000 0.277 361 R C -0.432 175.950 176.300 0.136 0.000 1.074 361 R CA -0.123 56.056 56.100 0.131 0.000 1.076 361 R CB 0.360 30.647 30.300 -0.022 0.000 0.993 361 R HN 0.695 nan 8.270 nan 0.000 0.459 362 Y N 2.530 122.784 120.300 -0.078 0.000 2.334 362 Y HA 0.267 4.816 4.550 -0.001 0.000 0.328 362 Y C -0.345 175.353 175.900 -0.337 0.000 1.130 362 Y CA -0.447 57.572 58.100 -0.136 0.000 1.163 362 Y CB 0.631 39.080 38.460 -0.018 0.000 1.207 362 Y HN 0.595 nan 8.280 nan 0.000 0.471 363 F N 1.358 120.919 119.950 -0.648 0.000 2.537 363 F HA 0.355 4.882 4.527 -0.001 0.000 0.275 363 F C 0.713 176.021 175.800 -0.820 0.000 0.947 363 F CA 0.394 58.072 58.000 -0.536 0.000 1.238 363 F CB 0.303 39.130 39.000 -0.289 0.000 1.071 363 F HN 0.458 nan 8.300 nan 0.000 0.749 364 S N -0.999 114.313 115.700 -0.646 0.000 2.567 364 S HA 0.810 5.280 4.470 -0.001 0.000 0.270 364 S C -1.804 172.871 174.600 0.126 0.000 1.152 364 S CA -0.288 57.794 58.200 -0.197 0.000 0.835 364 S CB 1.332 64.622 63.200 0.151 0.000 1.115 364 S HN 0.315 nan 8.310 nan 0.000 0.459 365 A N 1.704 124.764 122.820 0.399 0.000 2.515 365 A HA 0.933 5.253 4.320 -0.001 0.000 0.298 365 A C -1.607 176.256 177.584 0.465 0.000 1.059 365 A CA -0.625 51.603 52.037 0.319 0.000 0.698 365 A CB 0.923 20.100 19.000 0.295 0.000 1.289 365 A HN 1.451 nan 8.150 nan 0.000 0.404 366 W N -0.397 120.952 121.300 0.082 0.000 2.989 366 W HA 0.764 5.424 4.660 -0.000 0.000 0.344 366 W C -0.771 175.781 176.519 0.055 0.000 1.233 366 W CA -0.388 57.000 57.345 0.072 0.000 1.187 366 W CB 0.969 30.475 29.460 0.078 0.000 1.443 366 W HN 1.286 nan 8.180 nan 0.000 0.573 367 A N 1.816 124.763 122.820 0.213 0.000 2.355 367 A HA 0.893 5.213 4.320 -0.001 0.000 0.317 367 A C -0.910 176.796 177.584 0.204 0.000 1.094 367 A CA -0.674 51.418 52.037 0.092 0.000 0.764 367 A CB 1.459 20.500 19.000 0.069 0.000 1.230 367 A HN 0.812 nan 8.150 nan 0.000 0.448 368 E N 1.991 122.282 120.200 0.152 0.000 2.400 368 E HA 0.511 4.861 4.350 -0.001 0.000 0.285 368 E C -0.940 175.745 176.600 0.141 0.000 1.005 368 E CA -0.647 55.864 56.400 0.185 0.000 0.816 368 E CB 0.917 30.796 29.700 0.298 0.000 1.220 368 E HN 0.461 nan 8.360 nan 0.000 0.426 369 D N 0.811 121.279 120.400 0.113 0.000 4.089 369 D HA -0.259 4.381 4.640 -0.001 0.000 0.141 369 D C -0.255 176.059 176.300 0.023 0.000 0.858 369 D CA 2.147 56.200 54.000 0.088 0.000 1.094 369 D CB -0.773 40.123 40.800 0.160 0.000 0.550 369 D HN 0.723 nan 8.370 nan 0.000 0.562 370 D N -0.129 120.243 120.400 -0.046 0.000 2.788 370 D HA 0.267 4.907 4.640 -0.001 0.000 0.289 370 D C -1.106 174.936 176.300 -0.430 0.000 1.340 370 D CA -0.059 53.820 54.000 -0.203 0.000 0.831 370 D CB 0.033 40.688 40.800 -0.241 0.000 1.103 370 D HN 0.349 nan 8.370 nan 0.000 0.476 371 H N -0.408 118.633 119.070 -0.049 0.000 2.768 371 H HA 0.453 5.009 4.556 -0.001 0.000 0.371 371 H C -0.712 174.537 175.328 -0.132 0.000 1.151 371 H CA -0.806 55.185 56.048 -0.095 0.000 1.165 371 H CB 1.932 31.618 29.762 -0.126 0.000 1.722 371 H HN 0.035 nan 8.280 nan 0.000 0.543 372 M N 2.958 122.535 119.600 -0.039 0.000 2.300 372 M HA 0.415 4.895 4.480 -0.001 0.000 0.348 372 M C -1.604 174.529 176.300 -0.277 0.000 1.151 372 M CA -0.799 54.412 55.300 -0.149 0.000 1.046 372 M CB 0.739 33.271 32.600 -0.113 0.000 1.647 372 M HN 0.392 nan 8.290 nan 0.000 0.451 373 L N 5.219 126.130 121.223 -0.521 0.000 2.386 373 L HA 0.644 4.984 4.340 -0.001 0.000 0.271 373 L C -1.018 175.468 176.870 -0.641 0.000 0.993 373 L CA -0.251 54.139 54.840 -0.750 0.000 0.819 373 L CB 2.041 43.249 42.059 -1.419 0.000 1.294 373 L HN 0.641 nan 8.230 nan 0.000 0.414 374 I N 2.133 122.462 120.570 -0.402 0.000 2.466 374 I HA 0.394 4.563 4.170 -0.001 0.000 0.289 374 I C -0.857 175.162 176.117 -0.164 0.000 1.026 374 I CA -0.163 61.023 61.300 -0.191 0.000 1.078 374 I CB 1.575 39.546 38.000 -0.048 0.000 1.249 374 I HN 0.722 nan 8.210 nan 0.000 0.429 375 Q N 6.964 126.720 119.800 -0.072 0.000 2.372 375 Q HA 0.405 4.745 4.340 -0.001 0.000 0.259 375 Q C -1.488 174.556 176.000 0.073 0.000 0.993 375 Q CA -0.625 55.163 55.803 -0.025 0.000 0.854 375 Q CB 0.907 29.660 28.738 0.026 0.000 1.231 375 Q HN 0.650 nan 8.270 nan 0.000 0.462 376 N N 2.330 121.114 118.700 0.139 0.000 2.471 376 N HA 0.168 4.908 4.740 -0.001 0.000 0.288 376 N C -1.009 174.785 175.510 0.473 0.000 1.220 376 N CA -0.632 52.582 53.050 0.274 0.000 0.893 376 N CB 1.264 39.795 38.487 0.074 0.000 1.256 376 N HN 0.648 nan 8.380 nan 0.000 0.534 377 E N 0.503 121.036 120.200 0.555 0.000 2.529 377 E HA -0.167 4.183 4.350 -0.001 0.000 0.259 377 E C -1.012 175.719 176.600 0.218 0.000 0.966 377 E CA 0.238 56.904 56.400 0.443 0.000 0.937 377 E CB 0.282 30.196 29.700 0.357 0.000 0.923 377 E HN 0.355 nan 8.360 nan 0.000 0.468 378 Y N 4.930 125.236 120.300 0.009 0.000 2.327 378 Y HA 0.274 4.824 4.550 -0.000 0.000 0.336 378 Y C -0.865 175.018 175.900 -0.029 0.000 1.035 378 Y CA -1.142 56.931 58.100 -0.046 0.000 1.165 378 Y CB 0.701 39.111 38.460 -0.083 0.000 1.181 378 Y HN 0.481 nan 8.280 nan 0.000 0.494 379 C N 7.703 126.593 119.300 -0.684 0.000 2.255 379 C HA 0.173 4.632 4.460 -0.001 0.000 0.326 379 C C 1.341 175.827 174.990 -0.840 0.000 1.258 379 C CA -0.935 57.778 59.018 -0.509 0.000 1.676 379 C CB -0.368 27.282 27.740 -0.150 0.000 2.314 379 C HN 0.939 nan 8.230 nan 0.000 0.509 380 N N 1.851 120.188 118.700 -0.604 0.000 2.515 380 N HA -0.035 4.705 4.740 -0.001 0.000 0.185 380 N C 1.291 176.719 175.510 -0.137 0.000 1.109 380 N CA 0.989 53.806 53.050 -0.387 0.000 0.903 380 N CB -0.040 38.408 38.487 -0.065 0.000 0.969 380 N HN 0.812 nan 8.380 nan 0.000 0.450 381 G N -1.007 107.730 108.800 -0.105 0.000 3.042 381 G HA2 0.440 4.400 3.960 -0.001 0.000 0.212 381 G HA3 0.440 4.400 3.960 -0.001 0.000 0.212 381 G C 0.725 175.652 174.900 0.045 0.000 1.166 381 G CA 0.151 45.243 45.100 -0.013 0.000 0.767 381 G HN 0.691 nan 8.290 nan 0.000 0.546 382 G N -0.007 108.824 108.800 0.052 0.000 2.693 382 G HA2 0.060 4.019 3.960 -0.001 0.000 0.226 382 G HA3 0.060 4.019 3.960 -0.001 0.000 0.226 382 G C 0.285 175.313 174.900 0.214 0.000 1.354 382 G CA -0.013 45.172 45.100 0.141 0.000 0.873 382 G HN 1.422 nan 8.290 nan 0.000 0.562 383 S N -0.848 114.951 115.700 0.164 0.000 2.617 383 S HA 0.519 4.989 4.470 -0.001 0.000 0.269 383 S C 1.525 176.126 174.600 0.002 0.000 1.292 383 S CA 0.272 58.453 58.200 -0.031 0.000 1.010 383 S CB 1.705 64.832 63.200 -0.122 0.000 0.944 383 S HN 1.867 nan 8.310 nan 0.000 0.536 384 L N 2.170 123.354 121.223 -0.065 0.000 2.081 384 L HA -0.057 4.283 4.340 -0.001 0.000 0.212 384 L C 2.583 179.452 176.870 -0.001 0.000 1.080 384 L CA 2.464 57.304 54.840 -0.000 0.000 0.754 384 L CB -1.427 40.558 42.059 -0.122 0.000 0.893 384 L HN 0.966 nan 8.230 nan 0.000 0.433 385 A N -1.017 121.766 122.820 -0.061 0.000 1.902 385 A HA -0.221 4.099 4.320 -0.001 0.000 0.217 385 A C 1.987 179.595 177.584 0.040 0.000 1.181 385 A CA 1.869 53.893 52.037 -0.021 0.000 0.623 385 A CB -0.785 18.186 19.000 -0.048 0.000 0.818 385 A HN 0.516 nan 8.150 nan 0.000 0.443 386 D N 0.067 120.498 120.400 0.052 0.000 2.117 386 D HA -0.031 4.609 4.640 -0.001 0.000 0.197 386 D C 2.224 178.593 176.300 0.115 0.000 0.987 386 D CA 1.480 55.529 54.000 0.080 0.000 0.829 386 D CB -0.433 40.415 40.800 0.080 0.000 0.961 386 D HN 0.419 nan 8.370 nan 0.000 0.460 387 A N 0.580 123.490 122.820 0.151 0.000 1.902 387 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 387 A C 2.351 180.091 177.584 0.260 0.000 1.181 387 A CA 0.925 53.088 52.037 0.209 0.000 0.623 387 A CB -0.688 18.505 19.000 0.322 0.000 0.818 387 A HN 0.206 nan 8.150 nan 0.000 0.443 388 I N -0.520 120.205 120.570 0.258 0.000 2.252 388 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 388 I C 2.853 179.116 176.117 0.244 0.000 1.102 388 I CA 1.469 62.932 61.300 0.273 0.000 1.385 388 I CB -0.193 37.897 38.000 0.150 0.000 1.064 388 I HN 0.464 nan 8.210 nan 0.000 0.414 389 S N 0.486 116.286 115.700 0.166 0.000 2.383 389 S HA -0.264 4.205 4.470 -0.001 0.000 0.227 389 S C 2.019 176.737 174.600 0.197 0.000 1.026 389 S CA 1.814 60.105 58.200 0.151 0.000 0.981 389 S CB -0.251 62.997 63.200 0.080 0.000 0.818 389 S HN 0.539 nan 8.310 nan 0.000 0.472 390 E N 0.592 120.889 120.200 0.162 0.000 2.072 390 E HA -0.161 4.188 4.350 -0.001 0.000 0.191 390 E C 1.781 178.463 176.600 0.137 0.000 0.985 390 E CA 1.306 57.784 56.400 0.130 0.000 0.801 390 E CB -0.278 29.476 29.700 0.090 0.000 0.750 390 E HN 0.489 nan 8.360 nan 0.000 0.452 391 N N 0.064 118.870 118.700 0.176 0.000 2.104 391 N HA -0.203 4.536 4.740 -0.001 0.000 0.190 391 N C 1.514 177.176 175.510 0.253 0.000 1.024 391 N CA 1.195 54.349 53.050 0.175 0.000 0.853 391 N CB -0.684 37.982 38.487 0.298 0.000 1.008 391 N HN 0.301 nan 8.380 nan 0.000 0.424 392 Y N 1.705 122.149 120.300 0.239 0.000 2.114 392 Y HA -0.167 4.383 4.550 -0.001 0.000 0.282 392 Y C 2.588 178.591 175.900 0.170 0.000 1.165 392 Y CA 1.743 59.998 58.100 0.260 0.000 1.148 392 Y CB -0.094 38.462 38.460 0.160 0.000 0.972 392 Y HN -0.020 nan 8.280 nan 0.000 0.504 393 R N -0.388 120.230 120.500 0.198 0.000 2.148 393 R HA -0.089 4.251 4.340 -0.001 0.000 0.223 393 R C 1.648 177.946 176.300 -0.003 0.000 1.088 393 R CA 1.423 57.579 56.100 0.092 0.000 0.985 393 R CB -0.289 30.084 30.300 0.121 0.000 0.880 393 R HN 0.435 nan 8.270 nan 0.000 0.451 394 I N 0.368 120.926 120.570 -0.020 0.000 3.603 394 I HA 0.082 4.252 4.170 -0.001 0.000 0.297 394 I C 0.540 176.560 176.117 -0.163 0.000 1.269 394 I CA 0.447 61.702 61.300 -0.075 0.000 1.361 394 I CB 0.253 38.218 38.000 -0.058 0.000 1.063 394 I HN 0.147 nan 8.210 nan 0.000 0.448 395 M N 0.055 119.522 119.600 -0.222 0.000 2.461 395 M HA -0.228 4.252 4.480 -0.001 0.000 0.203 395 M C 0.154 175.977 176.300 -0.795 0.000 0.428 395 M CA 0.560 55.616 55.300 -0.406 0.000 0.509 395 M CB -1.647 30.843 32.600 -0.183 0.000 1.851 395 M HN 0.249 nan 8.290 nan 0.000 0.834 396 S N -0.134 115.062 115.700 -0.840 0.000 2.789 396 S HA 0.671 5.141 4.470 -0.001 0.000 0.286 396 S C -0.682 173.556 174.600 -0.604 0.000 1.153 396 S CA -0.667 57.118 58.200 -0.692 0.000 1.084 396 S CB 0.776 63.782 63.200 -0.323 0.000 1.036 396 S HN 0.295 nan 8.310 nan 0.000 0.484 397 Y N 2.194 122.518 120.300 0.040 0.000 2.518 397 Y HA 0.590 5.139 4.550 -0.000 0.000 0.332 397 Y C 0.307 176.279 175.900 0.120 0.000 1.276 397 Y CA -1.442 56.735 58.100 0.128 0.000 1.418 397 Y CB 0.370 38.922 38.460 0.154 0.000 1.527 397 Y HN 0.459 nan 8.280 nan 0.000 0.549 398 F N 1.403 121.475 119.950 0.204 0.000 2.578 398 F HA 0.139 4.665 4.527 -0.001 0.000 0.376 398 F C 0.356 176.220 175.800 0.107 0.000 1.085 398 F CA -0.459 57.615 58.000 0.122 0.000 1.260 398 F CB -0.002 39.056 39.000 0.098 0.000 1.095 398 F HN 0.204 nan 8.300 nan 0.000 0.573 399 K N 1.672 122.186 120.400 0.189 0.000 2.102 399 K HA 0.096 4.415 4.320 -0.001 0.000 0.244 399 K C 1.300 177.946 176.600 0.076 0.000 1.021 399 K CA -0.405 55.950 56.287 0.112 0.000 0.913 399 K CB 0.442 32.967 32.500 0.041 0.000 1.062 399 K HN 0.663 nan 8.250 nan 0.000 0.485 400 E N 1.046 121.247 120.200 0.002 0.000 2.070 400 E HA -0.311 4.039 4.350 -0.001 0.000 0.197 400 E C 1.622 178.078 176.600 -0.240 0.000 1.004 400 E CA 1.798 58.107 56.400 -0.152 0.000 0.805 400 E CB -0.064 29.534 29.700 -0.170 0.000 0.744 400 E HN 0.634 nan 8.360 nan 0.000 0.451 401 A N 0.634 123.379 122.820 -0.125 0.000 1.948 401 A HA -0.270 4.050 4.320 -0.001 0.000 0.220 401 A C 1.953 179.519 177.584 -0.029 0.000 1.177 401 A CA 1.971 53.951 52.037 -0.094 0.000 0.636 401 A CB -0.555 18.418 19.000 -0.045 0.000 0.815 401 A HN 0.390 nan 8.150 nan 0.000 0.449 402 E N -0.557 119.675 120.200 0.053 0.000 2.112 402 E HA -0.052 4.298 4.350 -0.001 0.000 0.190 402 E C 1.844 178.579 176.600 0.225 0.000 0.979 402 E CA 0.535 57.053 56.400 0.198 0.000 0.814 402 E CB -0.091 29.770 29.700 0.268 0.000 0.762 402 E HN 0.414 nan 8.360 nan 0.000 0.460 403 L N 1.217 122.511 121.223 0.117 0.000 2.046 403 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 403 L C 2.082 178.944 176.870 -0.013 0.000 1.077 403 L CA 1.680 56.546 54.840 0.043 0.000 0.747 403 L CB -0.927 41.214 42.059 0.137 0.000 0.896 403 L HN 0.105 nan 8.230 nan 0.000 0.432 404 K N -0.132 120.140 120.400 -0.213 0.000 2.057 404 K HA -0.229 4.090 4.320 -0.001 0.000 0.207 404 K C 1.801 178.385 176.600 -0.027 0.000 1.049 404 K CA 1.695 57.873 56.287 -0.181 0.000 0.931 404 K CB -0.117 32.197 32.500 -0.311 0.000 0.714 404 K HN 0.206 nan 8.250 nan 0.000 0.440 405 D N 0.885 121.297 120.400 0.019 0.000 2.117 405 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 405 D C 1.823 178.193 176.300 0.117 0.000 0.987 405 D CA 0.701 54.761 54.000 0.100 0.000 0.829 405 D CB 0.009 40.914 40.800 0.176 0.000 0.961 405 D HN 0.007 nan 8.370 nan 0.000 0.460 406 L N 0.042 121.273 121.223 0.013 0.000 1.989 406 L HA -0.081 4.259 4.340 -0.001 0.000 0.211 406 L C 2.183 178.901 176.870 -0.253 0.000 1.071 406 L CA 1.531 56.139 54.840 -0.387 0.000 0.749 406 L CB -1.084 40.571 42.059 -0.673 0.000 0.890 406 L HN 0.198 nan 8.230 nan 0.000 0.431 407 L N -0.815 120.331 121.223 -0.128 0.000 1.989 407 L HA -0.204 4.135 4.340 -0.001 0.000 0.211 407 L C 2.390 179.220 176.870 -0.065 0.000 1.071 407 L CA 2.082 56.877 54.840 -0.075 0.000 0.749 407 L CB -1.092 40.997 42.059 0.050 0.000 0.890 407 L HN 0.437 nan 8.230 nan 0.000 0.431 408 L N -0.561 120.643 121.223 -0.032 0.000 2.012 408 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 408 L C 2.527 179.335 176.870 -0.102 0.000 1.073 408 L CA 1.862 56.681 54.840 -0.035 0.000 0.748 408 L CB -0.802 41.254 42.059 -0.005 0.000 0.891 408 L HN 0.461 nan 8.230 nan 0.000 0.431 409 Q N -1.192 118.527 119.800 -0.136 0.000 2.020 409 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 409 Q C 2.132 177.958 176.000 -0.289 0.000 0.982 409 Q CA 2.104 57.687 55.803 -0.367 0.000 0.838 409 Q CB -0.421 28.241 28.738 -0.128 0.000 0.899 409 Q HN 0.471 nan 8.270 nan 0.000 0.423 410 V N 0.698 120.528 119.914 -0.140 0.000 2.407 410 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 410 V C 2.282 178.309 176.094 -0.113 0.000 1.055 410 V CA 1.857 64.093 62.300 -0.106 0.000 1.049 410 V CB -1.334 30.389 31.823 -0.166 0.000 0.662 410 V HN 0.542 nan 8.190 nan 0.000 0.455 411 G N 0.088 108.821 108.800 -0.112 0.000 2.469 411 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.219 411 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.219 411 G C 1.764 176.620 174.900 -0.074 0.000 1.150 411 G CA 0.960 46.008 45.100 -0.088 0.000 0.763 411 G HN 0.453 nan 8.290 nan 0.000 0.561 412 R N 0.040 120.507 120.500 -0.054 0.000 2.073 412 R HA -0.020 4.319 4.340 -0.001 0.000 0.234 412 R C 2.969 179.240 176.300 -0.048 0.000 1.134 412 R CA 1.024 57.138 56.100 0.024 0.000 0.952 412 R CB -0.741 29.637 30.300 0.130 0.000 0.850 412 R HN 0.356 nan 8.270 nan 0.000 0.433 413 G N 1.382 110.172 108.800 -0.017 0.000 2.476 413 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.218 413 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.218 413 G C 1.265 176.079 174.900 -0.142 0.000 1.164 413 G CA 0.731 45.772 45.100 -0.099 0.000 0.768 413 G HN 0.072 nan 8.290 nan 0.000 0.560 414 L N 0.205 121.318 121.223 -0.183 0.000 2.083 414 L HA 0.044 4.384 4.340 -0.001 0.000 0.209 414 L C 2.796 179.394 176.870 -0.453 0.000 1.083 414 L CA 1.620 56.233 54.840 -0.378 0.000 0.752 414 L CB -0.582 41.234 42.059 -0.405 0.000 0.899 414 L HN 0.228 nan 8.230 nan 0.000 0.433 415 R N -1.563 118.808 120.500 -0.215 0.000 2.075 415 R HA -0.242 4.098 4.340 -0.001 0.000 0.232 415 R C 2.459 178.744 176.300 -0.023 0.000 1.126 415 R CA 1.524 57.573 56.100 -0.085 0.000 0.963 415 R CB -0.479 29.820 30.300 -0.001 0.000 0.858 415 R HN 0.330 nan 8.270 nan 0.000 0.435 416 Y N 1.408 121.569 120.300 -0.231 0.000 2.070 416 Y HA -0.230 4.320 4.550 -0.001 0.000 0.280 416 Y C 1.970 177.811 175.900 -0.099 0.000 1.148 416 Y CA 1.995 59.973 58.100 -0.203 0.000 1.125 416 Y CB -0.432 37.720 38.460 -0.514 0.000 0.975 416 Y HN 0.017 nan 8.280 nan 0.000 0.492 417 I N -0.346 120.132 120.570 -0.154 0.000 2.163 417 I HA -0.418 3.752 4.170 -0.001 0.000 0.243 417 I C 2.338 178.444 176.117 -0.018 0.000 1.085 417 I CA 2.110 63.322 61.300 -0.146 0.000 1.347 417 I CB -0.691 37.308 38.000 -0.001 0.000 1.044 417 I HN 0.384 nan 8.210 nan 0.000 0.408 418 H N -0.224 118.805 119.070 -0.069 0.000 2.423 418 H HA -0.116 4.439 4.556 -0.001 0.000 0.297 418 H C 2.511 177.804 175.328 -0.057 0.000 1.075 418 H CA 1.128 57.150 56.048 -0.043 0.000 1.342 418 H CB 0.035 29.793 29.762 -0.008 0.000 1.395 418 H HN 0.399 nan 8.280 nan 0.000 0.530 419 S N 0.699 116.426 115.700 0.046 0.000 2.442 419 S HA -0.106 4.364 4.470 -0.001 0.000 0.236 419 S C 1.716 176.283 174.600 -0.054 0.000 1.007 419 S CA 0.748 58.948 58.200 0.001 0.000 0.965 419 S CB -0.029 63.178 63.200 0.011 0.000 0.773 419 S HN 0.264 nan 8.310 nan 0.000 0.504 420 M N 1.408 120.937 119.600 -0.119 0.000 2.530 420 M HA 0.306 4.786 4.480 -0.001 0.000 0.231 420 M C 0.475 176.731 176.300 -0.074 0.000 1.180 420 M CA 0.088 55.309 55.300 -0.131 0.000 0.985 420 M CB -0.983 31.475 32.600 -0.237 0.000 1.623 420 M HN 0.328 nan 8.290 nan 0.000 0.475 421 S N 0.951 116.627 115.700 -0.040 0.000 3.641 421 S HA -0.123 4.347 4.470 -0.001 0.000 0.346 421 S C -0.173 174.404 174.600 -0.038 0.000 1.074 421 S CA 0.396 58.575 58.200 -0.035 0.000 1.026 421 S CB -1.402 61.777 63.200 -0.035 0.000 0.908 421 S HN 0.371 nan 8.310 nan 0.000 0.479 422 L N 0.771 121.981 121.223 -0.022 0.000 2.354 422 L HA 0.875 5.214 4.340 -0.001 0.000 0.264 422 L C 0.022 176.919 176.870 0.046 0.000 1.008 422 L CA -0.905 53.928 54.840 -0.011 0.000 0.819 422 L CB 2.032 44.074 42.059 -0.028 0.000 1.339 422 L HN 0.198 nan 8.230 nan 0.000 0.420 423 V N -1.328 118.605 119.914 0.032 0.000 3.001 423 V HA 0.524 4.644 4.120 -0.001 0.000 0.314 423 V C 0.517 176.687 176.094 0.127 0.000 1.099 423 V CA -0.489 61.872 62.300 0.102 0.000 0.989 423 V CB 1.662 33.482 31.823 -0.004 0.000 1.040 423 V HN 0.864 nan 8.190 nan 0.000 0.434 424 H N 2.395 121.529 119.070 0.106 0.000 2.370 424 H HA 0.178 4.733 4.556 -0.001 0.000 0.304 424 H C 1.298 176.660 175.328 0.057 0.000 1.055 424 H CA 1.685 57.771 56.048 0.062 0.000 1.373 424 H CB 0.228 30.018 29.762 0.047 0.000 1.423 424 H HN 0.567 nan 8.280 nan 0.000 0.533 425 M N 0.013 119.761 119.600 0.247 0.000 2.939 425 M HA -0.223 4.257 4.480 -0.001 0.000 0.194 425 M C -0.454 175.916 176.300 0.116 0.000 0.617 425 M CA 1.101 56.492 55.300 0.152 0.000 0.734 425 M CB -2.086 30.568 32.600 0.090 0.000 2.637 425 M HN 0.564 nan 8.290 nan 0.000 0.316 426 D N 0.301 120.877 120.400 0.293 0.000 3.118 426 D HA 0.328 4.968 4.640 -0.001 0.000 0.352 426 D C -0.389 175.932 176.300 0.036 0.000 1.498 426 D CA -0.147 53.874 54.000 0.034 0.000 0.759 426 D CB 0.531 41.129 40.800 -0.337 0.000 1.251 426 D HN 0.151 nan 8.370 nan 0.000 0.504 427 I N 2.545 123.058 120.570 -0.094 0.000 2.587 427 I HA 0.121 4.291 4.170 -0.001 0.000 0.284 427 I C 0.709 176.520 176.117 -0.510 0.000 1.134 427 I CA 0.712 61.787 61.300 -0.375 0.000 1.410 427 I CB -0.328 37.487 38.000 -0.308 0.000 1.392 427 I HN 0.233 nan 8.210 nan 0.000 0.545 428 K N 6.192 126.217 120.400 -0.625 0.000 2.658 428 K HA 0.455 4.775 4.320 -0.001 0.000 0.293 428 K C -2.896 173.327 176.600 -0.628 0.000 1.026 428 K CA -1.310 54.347 56.287 -1.051 0.000 0.871 428 K CB 0.974 32.702 32.500 -1.286 0.000 1.524 428 K HN -0.113 nan 8.250 nan 0.000 0.400 429 P HA -0.215 nan 4.420 nan 0.000 0.218 429 P C 1.092 178.200 177.300 -0.319 0.000 1.148 429 P CA 1.796 64.695 63.100 -0.335 0.000 0.822 429 P CB 0.055 31.638 31.700 -0.196 0.000 0.784 430 S N -2.252 113.281 115.700 -0.279 0.000 2.522 430 S HA 0.015 4.484 4.470 -0.001 0.000 0.227 430 S C 1.342 175.722 174.600 -0.366 0.000 0.986 430 S CA 0.529 58.583 58.200 -0.242 0.000 0.929 430 S CB -0.856 62.279 63.200 -0.108 0.000 0.769 430 S HN 0.058 nan 8.310 nan 0.000 0.529 431 N N 0.942 119.415 118.700 -0.379 0.000 2.251 431 N HA 0.413 5.153 4.740 -0.001 0.000 0.217 431 N C -0.764 174.458 175.510 -0.480 0.000 1.124 431 N CA 0.012 52.866 53.050 -0.326 0.000 0.843 431 N CB 0.372 38.814 38.487 -0.074 0.000 1.024 431 N HN 0.483 nan 8.380 nan 0.000 0.501 432 I N 0.520 120.689 120.570 -0.668 0.000 2.433 432 I HA 0.371 4.540 4.170 -0.001 0.000 0.292 432 I C -0.729 174.986 176.117 -0.670 0.000 1.001 432 I CA -0.699 60.323 61.300 -0.464 0.000 1.119 432 I CB 1.088 38.926 38.000 -0.271 0.000 1.289 432 I HN -0.234 nan 8.210 nan 0.000 0.438 433 F N 5.816 125.837 119.950 0.117 0.000 2.538 433 F HA 0.635 5.162 4.527 -0.000 0.000 0.325 433 F C -0.021 175.852 175.800 0.122 0.000 1.066 433 F CA -0.725 57.334 58.000 0.099 0.000 0.946 433 F CB 1.512 40.544 39.000 0.053 0.000 1.199 433 F HN 0.122 nan 8.300 nan 0.000 0.473 434 I N 1.127 121.837 120.570 0.233 0.000 2.474 434 I HA 0.476 4.645 4.170 -0.001 0.000 0.294 434 I C -0.241 175.872 176.117 -0.007 0.000 1.005 434 I CA -0.201 61.146 61.300 0.078 0.000 1.113 434 I CB 2.004 40.050 38.000 0.076 0.000 1.289 434 I HN 0.523 nan 8.210 nan 0.000 0.436 457 V N 1.355 121.191 119.914 -0.130 0.000 2.811 457 V HA 0.495 4.615 4.120 -0.001 0.000 0.302 457 V C -0.044 175.851 176.094 -0.332 0.000 1.063 457 V CA -0.314 61.827 62.300 -0.265 0.000 1.088 457 V CB 0.800 32.397 31.823 -0.377 0.000 0.982 457 V HN 0.623 nan 8.190 nan 0.000 0.485 458 M N 4.378 123.763 119.600 -0.357 0.000 2.253 458 M HA 0.547 5.027 4.480 -0.001 0.000 0.314 458 M C -1.085 175.049 176.300 -0.275 0.000 1.019 458 M CA -0.241 54.935 55.300 -0.207 0.000 0.932 458 M CB 1.528 34.087 32.600 -0.069 0.000 1.606 458 M HN 0.701 nan 8.290 nan 0.000 0.430 459 F N 2.453 122.522 119.950 0.197 0.000 2.404 459 F HA 0.513 5.040 4.527 -0.000 0.000 0.339 459 F C 0.423 176.366 175.800 0.238 0.000 1.105 459 F CA -0.472 57.625 58.000 0.161 0.000 1.087 459 F CB 1.438 40.491 39.000 0.089 0.000 1.143 459 F HN 0.333 nan 8.300 nan 0.000 0.491 460 K N 4.180 124.809 120.400 0.380 0.000 2.507 460 K HA 0.482 4.802 4.320 -0.001 0.000 0.251 460 K C -1.073 175.706 176.600 0.299 0.000 0.943 460 K CA -0.703 55.777 56.287 0.322 0.000 0.794 460 K CB 2.687 35.347 32.500 0.268 0.000 1.188 460 K HN 0.512 nan 8.250 nan 0.000 0.428 461 I N 2.148 122.860 120.570 0.238 0.000 2.556 461 I HA 0.177 4.346 4.170 -0.001 0.000 0.284 461 I C 0.888 177.201 176.117 0.326 0.000 1.114 461 I CA 0.380 61.782 61.300 0.169 0.000 1.418 461 I CB 0.854 38.896 38.000 0.069 0.000 1.394 461 I HN 0.764 nan 8.210 nan 0.000 0.552 462 G N 3.001 112.056 108.800 0.426 0.000 3.135 462 G HA2 0.325 4.284 3.960 -0.001 0.000 0.278 462 G HA3 0.325 4.284 3.960 -0.001 0.000 0.278 462 G C -0.840 174.358 174.900 0.497 0.000 1.302 462 G CA -0.388 45.030 45.100 0.529 0.000 0.880 462 G HN 0.586 nan 8.290 nan 0.000 0.574 463 D N -0.657 120.003 120.400 0.434 0.000 3.508 463 D HA -0.140 4.499 4.640 -0.001 0.000 0.232 463 D C 0.845 177.236 176.300 0.151 0.000 1.131 463 D CA 0.246 54.427 54.000 0.301 0.000 1.040 463 D CB -0.757 40.218 40.800 0.292 0.000 0.879 463 D HN 0.294 nan 8.370 nan 0.000 0.407 464 L N 1.374 122.631 121.223 0.056 0.000 2.672 464 L HA 0.186 4.525 4.340 -0.001 0.000 0.236 464 L C 2.444 179.244 176.870 -0.117 0.000 1.186 464 L CA 0.474 55.218 54.840 -0.161 0.000 0.977 464 L CB -0.132 41.735 42.059 -0.320 0.000 1.203 464 L HN 0.397 nan 8.230 nan 0.000 0.448 465 G N -1.199 107.597 108.800 -0.006 0.000 2.535 465 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.218 465 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.218 465 G C 1.209 176.044 174.900 -0.108 0.000 1.122 465 G CA 0.376 45.470 45.100 -0.009 0.000 0.769 465 G HN 0.539 nan 8.290 nan 0.000 0.549 466 H N -1.252 117.715 119.070 -0.172 0.000 2.893 466 H HA 0.233 4.789 4.556 -0.000 0.000 0.270 466 H C 0.266 175.492 175.328 -0.170 0.000 1.095 466 H CA -0.499 55.462 56.048 -0.146 0.000 1.186 466 H CB 1.058 30.755 29.762 -0.108 0.000 1.562 466 H HN 0.051 nan 8.280 nan 0.000 0.536 467 V N 2.031 121.870 119.914 -0.125 0.000 2.673 467 V HA 0.009 4.129 4.120 -0.001 0.000 0.303 467 V C 0.788 176.833 176.094 -0.081 0.000 1.046 467 V CA 0.987 63.213 62.300 -0.123 0.000 1.126 467 V CB 1.402 33.137 31.823 -0.146 0.000 0.934 467 V HN 0.281 nan 8.190 nan 0.000 0.487 468 T N 4.812 119.328 114.554 -0.062 0.000 2.843 468 T HA 0.402 4.752 4.350 -0.001 0.000 0.302 468 T C -0.440 174.229 174.700 -0.052 0.000 1.232 468 T CA -0.906 61.157 62.100 -0.061 0.000 1.009 468 T CB 1.214 70.032 68.868 -0.084 0.000 1.254 468 T HN 0.595 nan 8.240 nan 0.000 0.504 469 R N 1.922 122.393 120.500 -0.048 0.000 2.679 469 R HA 0.135 4.475 4.340 -0.001 0.000 0.268 469 R C 1.310 177.576 176.300 -0.056 0.000 1.044 469 R CA -0.345 55.727 56.100 -0.046 0.000 1.105 469 R CB -0.044 30.233 30.300 -0.039 0.000 0.989 469 R HN 0.580 nan 8.270 nan 0.000 0.447 470 I N 1.774 122.310 120.570 -0.056 0.000 2.248 470 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 470 I C 0.943 177.027 176.117 -0.056 0.000 1.107 470 I CA 1.771 63.030 61.300 -0.069 0.000 1.373 470 I CB -0.317 37.637 38.000 -0.077 0.000 1.055 470 I HN 0.442 nan 8.210 nan 0.000 0.418 471 S N 0.286 115.960 115.700 -0.043 0.000 2.622 471 S HA 0.212 4.682 4.470 -0.001 0.000 0.236 471 S C 0.763 175.348 174.600 -0.024 0.000 0.956 471 S CA -0.280 57.902 58.200 -0.030 0.000 0.971 471 S CB -0.430 62.755 63.200 -0.025 0.000 0.782 471 S HN 0.327 nan 8.310 nan 0.000 0.468 472 S N 4.448 120.120 115.700 -0.046 0.000 2.546 472 S HA 0.096 4.566 4.470 -0.001 0.000 0.290 472 S C -0.994 173.590 174.600 -0.028 0.000 1.290 472 S CA -0.639 57.528 58.200 -0.056 0.000 1.069 472 S CB 0.673 63.809 63.200 -0.107 0.000 0.846 472 S HN 0.368 nan 8.310 nan 0.000 0.495 473 P HA 0.116 nan 4.420 nan 0.000 0.245 473 P C 0.067 177.448 177.300 0.134 0.000 1.203 473 P CA 0.546 63.710 63.100 0.107 0.000 0.792 473 P CB 0.192 31.931 31.700 0.065 0.000 0.997 474 Q N 0.023 119.816 119.800 -0.011 0.000 2.365 474 Q HA 0.693 5.033 4.340 -0.001 0.000 0.269 474 Q C -1.233 174.629 176.000 -0.231 0.000 1.061 474 Q CA -0.733 55.036 55.803 -0.058 0.000 0.816 474 Q CB 2.541 31.274 28.738 -0.009 0.000 1.325 474 Q HN -0.052 nan 8.270 nan 0.000 0.446 475 V N 1.102 120.820 119.914 -0.327 0.000 2.841 475 V HA 0.520 4.640 4.120 -0.001 0.000 0.310 475 V C -0.907 175.092 176.094 -0.157 0.000 1.090 475 V CA -0.829 61.264 62.300 -0.344 0.000 0.930 475 V CB 2.209 33.608 31.823 -0.707 0.000 1.014 475 V HN 1.002 nan 8.190 nan 0.000 0.425 476 E N 2.924 123.065 120.200 -0.099 0.000 2.194 476 E HA 0.236 4.586 4.350 -0.001 0.000 0.284 476 E C -0.120 176.547 176.600 0.111 0.000 1.035 476 E CA -0.155 56.228 56.400 -0.028 0.000 0.836 476 E CB 0.749 30.369 29.700 -0.134 0.000 1.070 476 E HN 0.541 nan 8.360 nan 0.000 0.401 477 E N 2.742 123.013 120.200 0.119 0.000 2.384 477 E HA 0.183 4.533 4.350 -0.001 0.000 0.266 477 E C 0.053 176.772 176.600 0.198 0.000 1.012 477 E CA 0.070 56.556 56.400 0.143 0.000 0.901 477 E CB 0.969 30.739 29.700 0.117 0.000 0.967 477 E HN 0.699 nan 8.360 nan 0.000 0.435 478 G N 2.796 111.659 108.800 0.105 0.000 2.535 478 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.282 478 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.282 478 G C -0.085 174.837 174.900 0.036 0.000 1.350 478 G CA -0.491 44.559 45.100 -0.084 0.000 1.039 478 G HN 0.585 nan 8.290 nan 0.000 0.509 479 D N -0.538 119.880 120.400 0.030 0.000 2.586 479 D HA -0.097 4.542 4.640 -0.001 0.000 0.234 479 D C 1.701 178.141 176.300 0.233 0.000 1.132 479 D CA 0.522 54.614 54.000 0.154 0.000 0.860 479 D CB 1.085 42.028 40.800 0.238 0.000 1.159 479 D HN 0.204 nan 8.370 nan 0.000 0.490 480 S N 4.089 119.900 115.700 0.185 0.000 2.400 480 S HA -0.207 4.263 4.470 -0.001 0.000 0.232 480 S C 1.748 176.550 174.600 0.336 0.000 1.025 480 S CA 1.205 59.536 58.200 0.218 0.000 0.993 480 S CB 0.090 63.341 63.200 0.085 0.000 0.808 480 S HN 0.538 nan 8.310 nan 0.000 0.478 481 R N -0.991 119.618 120.500 0.181 0.000 2.189 481 R HA 0.027 4.367 4.340 -0.001 0.000 0.223 481 R C 0.886 176.930 176.300 -0.426 0.000 1.092 481 R CA 1.322 57.355 56.100 -0.112 0.000 0.989 481 R CB -0.230 29.876 30.300 -0.323 0.000 0.876 481 R HN 0.491 nan 8.270 nan 0.000 0.457 482 F N -0.505 119.527 119.950 0.136 0.000 2.682 482 F HA 0.201 4.728 4.527 0.000 0.000 0.308 482 F C 0.241 176.212 175.800 0.286 0.000 1.093 482 F CA -0.769 57.312 58.000 0.135 0.000 1.244 482 F CB 0.435 39.463 39.000 0.046 0.000 1.052 482 F HN -0.098 nan 8.300 nan 0.000 0.573 483 L N 1.527 122.961 121.223 0.352 0.000 2.319 483 L HA 0.664 5.004 4.340 -0.001 0.000 0.280 483 L C 0.360 177.197 176.870 -0.055 0.000 1.099 483 L CA -0.610 54.370 54.840 0.235 0.000 0.828 483 L CB 0.244 42.476 42.059 0.287 0.000 1.150 483 L HN 0.066 nan 8.230 nan 0.000 0.442 484 A N 4.274 126.856 122.820 -0.397 0.000 2.371 484 A HA 0.177 4.497 4.320 -0.001 0.000 0.257 484 A C 1.111 178.466 177.584 -0.382 0.000 1.089 484 A CA 0.053 51.487 52.037 -1.005 0.000 0.794 484 A CB -0.053 18.404 19.000 -0.906 0.000 1.029 484 A HN 0.958 nan 8.150 nan 0.000 0.488 485 N N 0.465 118.940 118.700 -0.374 0.000 2.188 485 N HA -0.181 4.559 4.740 -0.001 0.000 0.184 485 N C 1.558 177.065 175.510 -0.006 0.000 1.018 485 N CA 1.510 54.530 53.050 -0.051 0.000 0.858 485 N CB 0.049 38.514 38.487 -0.037 0.000 0.989 485 N HN 0.845 nan 8.380 nan 0.000 0.426 486 E N 0.929 121.092 120.200 -0.061 0.000 2.106 486 E HA -0.101 4.248 4.350 -0.001 0.000 0.192 486 E C 2.093 178.703 176.600 0.015 0.000 0.984 486 E CA 0.870 57.261 56.400 -0.016 0.000 0.806 486 E CB -0.608 29.090 29.700 -0.002 0.000 0.750 486 E HN 0.179 nan 8.360 nan 0.000 0.458 487 V N 1.734 121.683 119.914 0.058 0.000 2.295 487 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 487 V C 2.676 178.875 176.094 0.176 0.000 1.049 487 V CA 1.712 64.123 62.300 0.185 0.000 1.024 487 V CB -0.765 31.153 31.823 0.158 0.000 0.648 487 V HN 0.181 nan 8.190 nan 0.000 0.447 488 L N 0.144 121.440 121.223 0.121 0.000 2.079 488 L HA -0.180 4.160 4.340 -0.001 0.000 0.210 488 L C 2.285 179.191 176.870 0.060 0.000 1.081 488 L CA 1.868 56.773 54.840 0.108 0.000 0.752 488 L CB -0.583 41.559 42.059 0.138 0.000 0.896 488 L HN 0.274 nan 8.230 nan 0.000 0.433 489 Q N 0.429 120.247 119.800 0.030 0.000 2.482 489 Q HA -0.056 4.284 4.340 -0.001 0.000 0.209 489 Q C 0.230 176.160 176.000 -0.117 0.000 0.961 489 Q CA 0.531 56.320 55.803 -0.024 0.000 0.945 489 Q CB -0.168 28.559 28.738 -0.019 0.000 1.012 489 Q HN 0.633 nan 8.270 nan 0.000 0.515 490 E N 0.086 120.182 120.200 -0.174 0.000 2.694 490 E HA -0.184 4.166 4.350 -0.001 0.000 0.272 490 E C -0.256 175.764 176.600 -0.967 0.000 1.040 490 E CA 0.319 56.385 56.400 -0.557 0.000 0.809 490 E CB -1.574 27.955 29.700 -0.286 0.000 1.389 490 E HN 0.144 nan 8.360 nan 0.000 0.413 491 N N 0.545 118.884 118.700 -0.602 0.000 2.546 491 N HA 0.160 4.900 4.740 -0.001 0.000 0.238 491 N C -0.771 174.622 175.510 -0.194 0.000 0.984 491 N CA -0.210 52.602 53.050 -0.397 0.000 0.935 491 N CB 0.289 38.679 38.487 -0.161 0.000 1.122 491 N HN 0.203 nan 8.380 nan 0.000 0.510 492 Y N 1.195 121.465 120.300 -0.050 0.000 2.708 492 Y HA 0.098 4.648 4.550 -0.001 0.000 0.287 492 Y C 2.009 177.841 175.900 -0.113 0.000 1.145 492 Y CA -0.470 57.596 58.100 -0.058 0.000 1.249 492 Y CB 0.664 39.098 38.460 -0.043 0.000 1.152 492 Y HN 0.454 nan 8.280 nan 0.000 0.532 493 T N -0.858 113.644 114.554 -0.086 0.000 2.995 493 T HA -0.119 4.231 4.350 -0.001 0.000 0.269 493 T C 0.673 175.054 174.700 -0.532 0.000 1.091 493 T CA 1.176 63.072 62.100 -0.341 0.000 1.128 493 T CB -0.068 68.513 68.868 -0.477 0.000 0.891 493 T HN 0.375 nan 8.240 nan 0.000 0.492 494 H N 0.827 119.913 119.070 0.028 0.000 2.716 494 H HA 0.292 4.848 4.556 -0.000 0.000 0.230 494 H C 0.565 175.890 175.328 -0.004 0.000 1.401 494 H CA -0.636 55.414 56.048 0.002 0.000 1.168 494 H CB 0.440 30.202 29.762 0.001 0.000 1.935 494 H HN 0.167 nan 8.280 nan 0.000 0.538 495 L N 1.704 122.959 121.223 0.054 0.000 2.051 495 L HA -0.093 4.247 4.340 -0.001 0.000 0.214 495 L C -0.507 176.343 176.870 -0.033 0.000 1.076 495 L CA 1.630 56.480 54.840 0.017 0.000 0.758 495 L CB -1.512 40.529 42.059 -0.029 0.000 0.890 495 L HN 0.277 nan 8.230 nan 0.000 0.433 496 P HA -0.168 nan 4.420 nan 0.000 0.218 496 P C 1.328 178.628 177.300 -0.001 0.000 1.148 496 P CA 1.219 64.120 63.100 -0.332 0.000 0.822 496 P CB 0.028 31.461 31.700 -0.445 0.000 0.784 497 K N -0.805 119.626 120.400 0.052 0.000 2.365 497 K HA 0.112 4.432 4.320 -0.001 0.000 0.199 497 K C 1.908 178.586 176.600 0.131 0.000 1.045 497 K CA 0.907 57.253 56.287 0.099 0.000 0.962 497 K CB -0.861 31.680 32.500 0.070 0.000 0.759 497 K HN 0.084 nan 8.250 nan 0.000 0.469 498 A N 1.842 124.727 122.820 0.108 0.000 1.898 498 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 498 A C 1.691 179.389 177.584 0.190 0.000 1.181 498 A CA 1.639 53.748 52.037 0.119 0.000 0.620 498 A CB -0.272 18.778 19.000 0.084 0.000 0.819 498 A HN 0.146 nan 8.150 nan 0.000 0.442 499 D N 0.151 120.659 120.400 0.180 0.000 2.117 499 D HA -0.130 4.510 4.640 -0.001 0.000 0.197 499 D C 1.904 178.289 176.300 0.142 0.000 0.987 499 D CA 0.948 55.059 54.000 0.184 0.000 0.829 499 D CB -0.254 40.720 40.800 0.291 0.000 0.961 499 D HN 0.323 nan 8.370 nan 0.000 0.460 500 I N 0.468 121.136 120.570 0.165 0.000 2.163 500 I HA -0.248 3.921 4.170 -0.001 0.000 0.243 500 I C 2.358 178.533 176.117 0.098 0.000 1.085 500 I CA 0.882 62.246 61.300 0.107 0.000 1.347 500 I CB -1.132 36.936 38.000 0.113 0.000 1.044 500 I HN -0.008 nan 8.210 nan 0.000 0.408 501 F N 1.955 121.907 119.950 0.004 0.000 2.095 501 F HA -0.229 4.297 4.527 -0.001 0.000 0.298 501 F C 2.545 178.343 175.800 -0.003 0.000 1.104 501 F CA 2.016 60.006 58.000 -0.016 0.000 1.232 501 F CB -0.187 38.806 39.000 -0.012 0.000 0.987 501 F HN 0.032 nan 8.300 nan 0.000 0.475 502 A N 0.643 123.616 122.820 0.255 0.000 1.933 502 A HA -0.161 4.159 4.320 -0.001 0.000 0.218 502 A C 2.347 179.935 177.584 0.006 0.000 1.175 502 A CA 1.638 53.786 52.037 0.186 0.000 0.628 502 A CB -1.200 17.910 19.000 0.185 0.000 0.814 502 A HN 0.585 nan 8.150 nan 0.000 0.444 503 L N -0.787 120.401 121.223 -0.060 0.000 2.046 503 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 503 L C 2.939 179.713 176.870 -0.160 0.000 1.077 503 L CA 1.448 56.209 54.840 -0.131 0.000 0.747 503 L CB -0.502 41.485 42.059 -0.120 0.000 0.896 503 L HN 0.448 nan 8.230 nan 0.000 0.432 504 A N -0.288 122.420 122.820 -0.187 0.000 1.883 504 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 504 A C 1.991 179.418 177.584 -0.262 0.000 1.186 504 A CA 1.547 53.430 52.037 -0.257 0.000 0.624 504 A CB -0.666 18.148 19.000 -0.310 0.000 0.822 504 A HN 0.384 nan 8.150 nan 0.000 0.444 505 L N -0.146 120.915 121.223 -0.270 0.000 2.141 505 L HA -0.088 4.251 4.340 -0.001 0.000 0.209 505 L C 2.642 179.531 176.870 0.033 0.000 1.094 505 L CA 2.203 56.928 54.840 -0.191 0.000 0.763 505 L CB -1.465 40.434 42.059 -0.265 0.000 0.908 505 L HN 0.375 nan 8.230 nan 0.000 0.437 506 T N -1.106 113.490 114.554 0.071 0.000 2.746 506 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 506 T C 2.074 176.678 174.700 -0.160 0.000 1.039 506 T CA 1.454 63.527 62.100 -0.044 0.000 1.142 506 T CB -0.211 68.518 68.868 -0.233 0.000 0.866 506 T HN 0.102 nan 8.240 nan 0.000 0.444 507 V N 1.144 120.944 119.914 -0.189 0.000 2.358 507 V HA -0.129 3.990 4.120 -0.001 0.000 0.246 507 V C 2.653 178.650 176.094 -0.161 0.000 1.047 507 V CA 1.118 63.296 62.300 -0.203 0.000 1.035 507 V CB -0.663 31.058 31.823 -0.169 0.000 0.658 507 V HN 0.310 nan 8.190 nan 0.000 0.452 508 V N -0.726 119.092 119.914 -0.160 0.000 2.282 508 V HA -0.345 3.775 4.120 -0.001 0.000 0.249 508 V C 2.562 178.588 176.094 -0.114 0.000 1.057 508 V CA 2.428 64.641 62.300 -0.144 0.000 1.032 508 V CB -0.871 30.843 31.823 -0.181 0.000 0.645 508 V HN 0.655 nan 8.190 nan 0.000 0.447 509 C N 0.228 119.473 119.300 -0.092 0.000 2.413 509 C HA -0.148 4.312 4.460 -0.001 0.000 0.276 509 C C 3.095 178.046 174.990 -0.064 0.000 1.236 509 C CA 0.838 59.821 59.018 -0.059 0.000 1.735 509 C CB -1.471 26.273 27.740 0.006 0.000 2.031 509 C HN 0.647 nan 8.230 nan 0.000 0.474 510 A N 0.270 122.997 122.820 -0.155 0.000 2.024 510 A HA 0.084 4.403 4.320 -0.001 0.000 0.220 510 A C 2.219 179.810 177.584 0.011 0.000 1.164 510 A CA 1.873 53.762 52.037 -0.246 0.000 0.643 510 A CB -0.633 17.908 19.000 -0.765 0.000 0.806 510 A HN 0.634 nan 8.150 nan 0.000 0.451 511 A N -1.898 120.916 122.820 -0.010 0.000 2.206 511 A HA 0.396 4.715 4.320 -0.001 0.000 0.211 511 A C 1.682 179.217 177.584 -0.081 0.000 1.158 511 A CA 1.292 53.360 52.037 0.052 0.000 0.761 511 A CB -0.756 18.255 19.000 0.018 0.000 0.801 511 A HN 1.861 nan 8.150 nan 0.000 0.473 512 G N -2.350 106.339 108.800 -0.185 0.000 2.143 512 G HA2 0.201 4.160 3.960 -0.001 0.000 0.175 512 G HA3 0.201 4.160 3.960 -0.001 0.000 0.175 512 G C 0.330 175.001 174.900 -0.382 0.000 1.004 512 G CA 0.077 44.792 45.100 -0.641 0.000 0.671 512 G HN 1.436 nan 8.290 nan 0.000 0.512 513 A N 0.109 122.827 122.820 -0.170 0.000 2.425 513 A HA 0.566 4.886 4.320 -0.001 0.000 0.242 513 A C 0.815 178.388 177.584 -0.019 0.000 1.077 513 A CA 0.049 52.024 52.037 -0.103 0.000 0.781 513 A CB 0.359 19.294 19.000 -0.109 0.000 1.020 513 A HN 0.343 nan 8.150 nan 0.000 0.494 514 E N 0.789 120.990 120.200 0.002 0.000 2.436 514 E HA 0.123 4.472 4.350 -0.001 0.000 0.262 514 E C -2.066 174.484 176.600 -0.082 0.000 1.063 514 E CA -1.108 55.297 56.400 0.009 0.000 0.944 514 E CB -0.414 29.294 29.700 0.014 0.000 0.950 514 E HN 0.353 nan 8.360 nan 0.000 0.444 515 P HA -0.054 nan 4.420 nan 0.000 0.263 515 P C -0.246 176.987 177.300 -0.111 0.000 1.175 515 P CA 0.453 63.474 63.100 -0.132 0.000 0.761 515 P CB 0.315 31.934 31.700 -0.135 0.000 0.794 516 L N 5.732 126.868 121.223 -0.146 0.000 2.439 516 L HA 0.252 4.592 4.340 -0.001 0.000 0.269 516 L C -1.567 175.239 176.870 -0.107 0.000 1.179 516 L CA -1.857 52.873 54.840 -0.184 0.000 0.828 516 L CB -0.111 41.723 42.059 -0.375 0.000 1.106 516 L HN 0.294 nan 8.230 nan 0.000 0.467 517 P HA 0.139 nan 4.420 nan 0.000 0.271 517 P C -0.262 177.127 177.300 0.148 0.000 1.216 517 P CA -0.246 62.883 63.100 0.048 0.000 0.771 517 P CB 0.844 32.599 31.700 0.093 0.000 0.864 518 R N 1.688 122.241 120.500 0.088 0.000 2.173 518 R HA 0.040 4.380 4.340 -0.001 0.000 0.208 518 R C 0.402 176.628 176.300 -0.123 0.000 1.035 518 R CA 0.836 56.969 56.100 0.054 0.000 1.004 518 R CB -0.062 30.235 30.300 -0.004 0.000 0.917 518 R HN 0.688 nan 8.270 nan 0.000 0.462 519 N N -1.941 116.685 118.700 -0.123 0.000 3.449 519 N HA 0.396 5.135 4.740 -0.001 0.000 0.312 519 N C -0.133 175.354 175.510 -0.038 0.000 1.557 519 N CA -0.205 52.654 53.050 -0.318 0.000 0.864 519 N CB 0.170 38.497 38.487 -0.266 0.000 1.799 519 N HN 0.026 nan 8.380 nan 0.000 0.554 520 G N -0.545 108.248 108.800 -0.012 0.000 2.645 520 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.239 520 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.239 520 G C -0.460 174.593 174.900 0.255 0.000 1.331 520 G CA 0.552 45.718 45.100 0.110 0.000 0.890 520 G HN 0.668 nan 8.290 nan 0.000 0.572 521 D N -0.040 120.474 120.400 0.191 0.000 2.162 521 D HA -0.012 4.627 4.640 -0.001 0.000 0.203 521 D C 2.584 178.994 176.300 0.183 0.000 0.967 521 D CA 1.457 55.577 54.000 0.199 0.000 0.840 521 D CB -0.156 40.705 40.800 0.102 0.000 0.972 521 D HN 0.560 nan 8.370 nan 0.000 0.482 522 Q N -0.618 119.262 119.800 0.132 0.000 2.135 522 Q HA -0.180 4.160 4.340 -0.001 0.000 0.204 522 Q C 2.041 178.098 176.000 0.094 0.000 0.981 522 Q CA 1.084 56.937 55.803 0.083 0.000 0.856 522 Q CB -0.185 28.584 28.738 0.052 0.000 0.902 522 Q HN 0.411 nan 8.270 nan 0.000 0.425 523 W N 0.913 122.182 121.300 -0.051 0.000 2.355 523 W HA -0.212 4.447 4.660 -0.001 0.000 0.309 523 W C 2.089 178.518 176.519 -0.151 0.000 1.206 523 W CA 1.543 58.812 57.345 -0.126 0.000 1.284 523 W CB -0.112 29.238 29.460 -0.184 0.000 1.145 523 W HN 0.249 nan 8.180 nan 0.000 0.502 524 H N -0.520 118.779 119.070 0.381 0.000 2.389 524 H HA -0.134 4.422 4.556 -0.001 0.000 0.299 524 H C 1.825 177.164 175.328 0.019 0.000 1.081 524 H CA 1.915 58.096 56.048 0.221 0.000 1.345 524 H CB -0.539 29.362 29.762 0.232 0.000 1.393 524 H HN 0.272 nan 8.280 nan 0.000 0.520 525 E N 1.046 121.311 120.200 0.109 0.000 2.110 525 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 525 E C 2.246 178.811 176.600 -0.059 0.000 0.988 525 E CA 0.647 57.059 56.400 0.020 0.000 0.804 525 E CB -0.219 29.488 29.700 0.013 0.000 0.745 525 E HN 0.386 nan 8.360 nan 0.000 0.458 526 I N -0.111 120.384 120.570 -0.125 0.000 2.226 526 I HA -0.220 3.950 4.170 -0.001 0.000 0.245 526 I C 2.265 178.299 176.117 -0.138 0.000 1.100 526 I CA 0.960 62.153 61.300 -0.179 0.000 1.374 526 I CB -0.099 37.737 38.000 -0.275 0.000 1.057 526 I HN -0.016 nan 8.210 nan 0.000 0.413 527 R N 0.565 120.941 120.500 -0.207 0.000 2.237 527 R HA -0.076 4.263 4.340 -0.001 0.000 0.219 527 R C 1.953 178.212 176.300 -0.068 0.000 1.080 527 R CA 0.680 56.679 56.100 -0.168 0.000 0.995 527 R CB -0.211 29.832 30.300 -0.429 0.000 0.875 527 R HN 0.319 nan 8.270 nan 0.000 0.462 528 Q N -0.837 118.932 119.800 -0.052 0.000 2.515 528 Q HA 0.123 4.463 4.340 -0.001 0.000 0.212 528 Q C 0.748 176.685 176.000 -0.106 0.000 0.970 528 Q CA 1.007 56.777 55.803 -0.055 0.000 0.941 528 Q CB 0.505 29.224 28.738 -0.032 0.000 0.998 528 Q HN 0.483 nan 8.270 nan 0.000 0.518 529 G N 1.279 110.019 108.800 -0.100 0.000 2.134 529 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.209 529 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.209 529 G C -0.212 174.609 174.900 -0.131 0.000 0.993 529 G CA -0.454 44.564 45.100 -0.136 0.000 0.669 529 G HN 0.085 nan 8.290 nan 0.000 0.519 530 R N 0.432 120.863 120.500 -0.116 0.000 2.229 530 R HA 0.412 4.752 4.340 -0.001 0.000 0.332 530 R C 0.416 176.636 176.300 -0.133 0.000 0.989 530 R CA -0.932 55.102 56.100 -0.109 0.000 0.842 530 R CB 1.295 31.546 30.300 -0.083 0.000 1.119 530 R HN 0.209 nan 8.270 nan 0.000 0.456 531 L N 5.215 126.354 121.223 -0.139 0.000 2.490 531 L HA 0.171 4.511 4.340 -0.001 0.000 0.274 531 L C -1.688 175.099 176.870 -0.139 0.000 1.201 531 L CA -1.077 53.666 54.840 -0.162 0.000 0.869 531 L CB 0.310 42.275 42.059 -0.157 0.000 1.123 531 L HN 0.315 nan 8.230 nan 0.000 0.484 532 P HA 0.114 nan 4.420 nan 0.000 0.271 532 P C -0.467 176.770 177.300 -0.104 0.000 1.233 532 P CA -0.445 62.580 63.100 -0.125 0.000 0.789 532 P CB 0.377 31.990 31.700 -0.145 0.000 0.951 533 R N 1.554 122.005 120.500 -0.081 0.000 2.537 533 R HA 0.246 4.585 4.340 -0.001 0.000 0.280 533 R C -0.674 175.578 176.300 -0.080 0.000 1.058 533 R CA 0.084 56.143 56.100 -0.068 0.000 1.057 533 R CB -0.280 29.991 30.300 -0.049 0.000 0.973 533 R HN 0.430 nan 8.270 nan 0.000 0.438 534 I N 7.331 127.856 120.570 -0.075 0.000 2.389 534 I HA 0.264 4.433 4.170 -0.001 0.000 0.288 534 I C -1.578 174.498 176.117 -0.069 0.000 0.999 534 I CA -2.276 58.973 61.300 -0.086 0.000 1.129 534 I CB 2.384 40.346 38.000 -0.063 0.000 1.288 534 I HN 0.597 nan 8.210 nan 0.000 0.444 535 P HA 0.048 nan 4.420 nan 0.000 0.235 535 P C -1.025 176.303 177.300 0.045 0.000 1.725 535 P CA 0.095 63.164 63.100 -0.052 0.000 0.894 535 P CB -0.109 31.516 31.700 -0.125 0.000 1.704 536 Q N -1.921 117.908 119.800 0.048 0.000 2.522 536 Q HA 0.419 4.759 4.340 -0.001 0.000 0.285 536 Q C -1.715 174.324 176.000 0.064 0.000 0.982 536 Q CA -1.094 54.763 55.803 0.091 0.000 0.805 536 Q CB 1.034 29.866 28.738 0.157 0.000 1.457 536 Q HN -0.243 nan 8.270 nan 0.000 0.394 537 V N 2.704 122.656 119.914 0.062 0.000 2.455 537 V HA 0.325 4.445 4.120 -0.001 0.000 0.273 537 V C -0.140 175.995 176.094 0.068 0.000 1.045 537 V CA -0.125 62.206 62.300 0.052 0.000 0.976 537 V CB 0.338 32.185 31.823 0.040 0.000 0.993 537 V HN 0.577 nan 8.190 nan 0.000 0.475 538 L N 4.073 125.343 121.223 0.080 0.000 2.333 538 L HA 0.559 4.899 4.340 -0.001 0.000 0.269 538 L C 0.634 177.568 176.870 0.107 0.000 1.010 538 L CA -0.615 54.299 54.840 0.123 0.000 0.818 538 L CB 2.268 44.459 42.059 0.220 0.000 1.306 538 L HN 0.736 nan 8.230 nan 0.000 0.430 539 S N 0.345 116.114 115.700 0.115 0.000 2.558 539 S HA -0.019 4.451 4.470 -0.001 0.000 0.287 539 S C 0.665 175.329 174.600 0.107 0.000 1.321 539 S CA -0.167 58.091 58.200 0.096 0.000 1.048 539 S CB 0.867 64.116 63.200 0.083 0.000 0.844 539 S HN 0.747 nan 8.310 nan 0.000 0.512 540 Q N 0.874 120.715 119.800 0.069 0.000 2.124 540 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 540 Q C 2.189 178.221 176.000 0.054 0.000 0.977 540 Q CA 1.733 57.565 55.803 0.048 0.000 0.850 540 Q CB -0.175 28.584 28.738 0.034 0.000 0.901 540 Q HN 0.966 nan 8.270 nan 0.000 0.429 541 E N -0.158 120.091 120.200 0.081 0.000 2.077 541 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 541 E C 1.601 178.268 176.600 0.111 0.000 0.989 541 E CA 0.839 57.296 56.400 0.095 0.000 0.800 541 E CB -0.018 29.748 29.700 0.110 0.000 0.746 541 E HN 0.255 nan 8.360 nan 0.000 0.452 542 F N 1.113 121.043 119.950 -0.034 0.000 2.128 542 F HA -0.102 4.425 4.527 -0.001 0.000 0.295 542 F C 2.303 178.059 175.800 -0.073 0.000 1.100 542 F CA 1.720 59.681 58.000 -0.065 0.000 1.260 542 F CB -0.711 38.261 39.000 -0.048 0.000 1.009 542 F HN -0.057 nan 8.300 nan 0.000 0.476 543 T N 0.240 114.738 114.554 -0.093 0.000 2.699 543 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 543 T C 1.765 176.356 174.700 -0.180 0.000 1.036 543 T CA 1.963 63.958 62.100 -0.176 0.000 1.147 543 T CB -0.395 68.438 68.868 -0.059 0.000 0.862 543 T HN 0.391 nan 8.240 nan 0.000 0.446 544 E N 0.329 120.468 120.200 -0.103 0.000 2.150 544 E HA -0.058 4.292 4.350 -0.001 0.000 0.193 544 E C 2.150 178.683 176.600 -0.111 0.000 0.985 544 E CA 0.594 56.949 56.400 -0.074 0.000 0.814 544 E CB -0.214 29.478 29.700 -0.014 0.000 0.752 544 E HN 0.271 nan 8.360 nan 0.000 0.466 545 L N 1.028 122.142 121.223 -0.182 0.000 2.027 545 L HA -0.155 4.185 4.340 -0.001 0.000 0.206 545 L C 2.039 178.737 176.870 -0.287 0.000 1.074 545 L CA 1.508 56.196 54.840 -0.254 0.000 0.745 545 L CB -0.360 41.463 42.059 -0.394 0.000 0.898 545 L HN 0.088 nan 8.230 nan 0.000 0.433 546 L N -0.361 120.612 121.223 -0.417 0.000 2.043 546 L HA -0.278 4.061 4.340 -0.001 0.000 0.212 546 L C 2.682 179.399 176.870 -0.254 0.000 1.075 546 L CA 1.924 56.531 54.840 -0.387 0.000 0.752 546 L CB -0.648 41.118 42.059 -0.489 0.000 0.891 546 L HN 0.334 nan 8.230 nan 0.000 0.432 547 K N -0.299 119.982 120.400 -0.198 0.000 2.057 547 K HA -0.149 4.171 4.320 -0.001 0.000 0.206 547 K C 2.072 178.633 176.600 -0.066 0.000 1.050 547 K CA 1.041 57.248 56.287 -0.134 0.000 0.935 547 K CB -0.071 32.368 32.500 -0.102 0.000 0.715 547 K HN 0.055 nan 8.250 nan 0.000 0.439 548 V N 1.142 121.036 119.914 -0.034 0.000 2.515 548 V HA -0.212 3.908 4.120 -0.001 0.000 0.250 548 V C 1.943 178.060 176.094 0.039 0.000 1.058 548 V CA 1.601 63.928 62.300 0.045 0.000 1.064 548 V CB -0.236 31.613 31.823 0.043 0.000 0.675 548 V HN 0.412 nan 8.190 nan 0.000 0.461 549 M N -0.044 119.533 119.600 -0.039 0.000 2.358 549 M HA -0.059 4.421 4.480 -0.001 0.000 0.264 549 M C 1.585 177.888 176.300 0.004 0.000 1.064 549 M CA 1.837 57.117 55.300 -0.034 0.000 1.093 549 M CB -0.268 32.264 32.600 -0.115 0.000 1.401 549 M HN 0.562 nan 8.290 nan 0.000 0.440 550 I N -3.940 116.610 120.570 -0.034 0.000 3.914 550 I HA 0.202 4.372 4.170 -0.001 0.000 0.333 550 I C 0.630 176.840 176.117 0.155 0.000 1.449 550 I CA -0.582 60.732 61.300 0.023 0.000 1.135 550 I CB -0.404 37.407 38.000 -0.314 0.000 1.073 550 I HN 0.016 nan 8.210 nan 0.000 0.401 551 H N 4.783 123.887 119.070 0.056 0.000 3.001 551 H HA 0.091 4.647 4.556 -0.000 0.000 0.334 551 H C -1.422 173.936 175.328 0.050 0.000 1.034 551 H CA -0.769 55.299 56.048 0.033 0.000 1.420 551 H CB 1.398 31.163 29.762 0.006 0.000 1.405 551 H HN 0.156 nan 8.280 nan 0.000 0.593 552 P HA -0.118 nan 4.420 nan 0.000 0.222 552 P C 0.248 177.630 177.300 0.137 0.000 1.147 552 P CA 0.872 64.000 63.100 0.047 0.000 0.790 552 P CB 0.283 31.963 31.700 -0.034 0.000 0.780 553 D N 0.218 120.823 120.400 0.341 0.000 2.380 553 D HA 0.127 4.766 4.640 -0.001 0.000 0.230 553 D C -1.568 174.754 176.300 0.036 0.000 1.154 553 D CA -2.621 51.464 54.000 0.143 0.000 0.859 553 D CB 0.923 41.762 40.800 0.064 0.000 1.045 553 D HN -0.084 nan 8.370 nan 0.000 0.495 554 P HA -0.146 nan 4.420 nan 0.000 0.217 554 P C 0.696 177.891 177.300 -0.176 0.000 1.148 554 P CA 1.088 64.151 63.100 -0.061 0.000 0.828 554 P CB 0.273 31.953 31.700 -0.033 0.000 0.783 555 E N -0.860 119.158 120.200 -0.304 0.000 2.338 555 E HA -0.111 4.239 4.350 -0.001 0.000 0.197 555 E C 1.928 178.413 176.600 -0.193 0.000 1.007 555 E CA 0.419 56.635 56.400 -0.306 0.000 0.849 555 E CB -0.193 29.317 29.700 -0.317 0.000 0.774 555 E HN 0.171 nan 8.360 nan 0.000 0.506 556 R N 0.837 121.213 120.500 -0.208 0.000 2.246 556 R HA 0.107 4.446 4.340 -0.001 0.000 0.199 556 R C 0.553 176.780 176.300 -0.122 0.000 0.984 556 R CA 0.198 56.152 56.100 -0.244 0.000 1.015 556 R CB 0.079 30.027 30.300 -0.586 0.000 0.930 556 R HN 0.116 nan 8.270 nan 0.000 0.475 557 R N 1.863 122.331 120.500 -0.053 0.000 2.594 557 R HA 0.139 4.479 4.340 -0.001 0.000 0.272 557 R C -2.104 174.199 176.300 0.006 0.000 1.074 557 R CA -1.472 54.634 56.100 0.011 0.000 1.105 557 R CB -0.104 30.230 30.300 0.057 0.000 1.008 557 R HN -0.009 nan 8.270 nan 0.000 0.472 558 P HA -0.015 nan 4.420 nan 0.000 0.274 558 P C -0.405 176.927 177.300 0.053 0.000 1.231 558 P CA -0.301 62.825 63.100 0.043 0.000 0.790 558 P CB 0.982 32.726 31.700 0.073 0.000 0.951 559 S N 1.056 116.790 115.700 0.057 0.000 2.600 559 S HA 0.286 4.756 4.470 -0.001 0.000 0.265 559 S C 1.586 176.241 174.600 0.092 0.000 1.325 559 S CA 0.042 58.293 58.200 0.084 0.000 1.002 559 S CB 0.231 63.476 63.200 0.074 0.000 0.921 559 S HN 0.544 nan 8.310 nan 0.000 0.554 560 A N 1.533 124.426 122.820 0.121 0.000 1.902 560 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 560 A C 2.126 179.740 177.584 0.049 0.000 1.181 560 A CA 1.999 54.068 52.037 0.054 0.000 0.623 560 A CB -1.019 17.963 19.000 -0.029 0.000 0.818 560 A HN 0.920 nan 8.150 nan 0.000 0.443 561 M N 0.482 120.120 119.600 0.064 0.000 2.082 561 M HA -0.122 4.358 4.480 -0.001 0.000 0.258 561 M C 2.129 178.464 176.300 0.058 0.000 1.069 561 M CA 1.889 57.224 55.300 0.059 0.000 1.102 561 M CB -0.812 31.824 32.600 0.059 0.000 1.336 561 M HN 0.387 nan 8.290 nan 0.000 0.404 562 A N -0.381 122.475 122.820 0.060 0.000 1.873 562 A HA -0.103 4.217 4.320 -0.001 0.000 0.215 562 A C 2.153 179.799 177.584 0.104 0.000 1.186 562 A CA 1.713 53.788 52.037 0.063 0.000 0.616 562 A CB -1.227 17.807 19.000 0.056 0.000 0.823 562 A HN 0.576 nan 8.150 nan 0.000 0.442 563 L N 0.666 121.950 121.223 0.101 0.000 1.997 563 L HA -0.207 4.132 4.340 -0.001 0.000 0.216 563 L C 2.599 179.530 176.870 0.103 0.000 1.074 563 L CA 2.794 57.695 54.840 0.102 0.000 0.763 563 L CB -0.652 41.431 42.059 0.041 0.000 0.890 563 L HN 0.451 nan 8.230 nan 0.000 0.434 564 V N -2.863 117.092 119.914 0.068 0.000 2.594 564 V HA -0.152 3.968 4.120 -0.001 0.000 0.253 564 V C 2.015 178.155 176.094 0.077 0.000 1.069 564 V CA 1.653 63.990 62.300 0.062 0.000 1.082 564 V CB -0.956 30.895 31.823 0.047 0.000 0.680 564 V HN 0.441 nan 8.190 nan 0.000 0.469 565 K N -0.246 120.202 120.400 0.080 0.000 2.417 565 K HA 0.157 4.477 4.320 -0.001 0.000 0.196 565 K C 0.620 177.263 176.600 0.072 0.000 1.023 565 K CA -0.168 56.157 56.287 0.063 0.000 1.122 565 K CB -0.424 32.098 32.500 0.037 0.000 0.850 565 K HN 0.649 nan 8.250 nan 0.000 0.521 566 H N 1.409 120.495 119.070 0.027 0.000 2.815 566 H HA 0.001 4.557 4.556 -0.001 0.000 0.350 566 H C 1.130 176.478 175.328 0.033 0.000 1.080 566 H CA 0.531 56.597 56.048 0.030 0.000 1.433 566 H CB 1.254 31.038 29.762 0.036 0.000 1.432 566 H HN 0.092 nan 8.280 nan 0.000 0.592 567 S N 2.908 118.652 115.700 0.073 0.000 2.402 567 S HA -0.155 4.315 4.470 -0.001 0.000 0.229 567 S C 2.170 176.896 174.600 0.211 0.000 1.021 567 S CA 0.940 59.205 58.200 0.108 0.000 0.974 567 S CB -0.624 62.582 63.200 0.010 0.000 0.800 567 S HN 0.444 nan 8.310 nan 0.000 0.484 568 V N 1.467 121.629 119.914 0.413 0.000 2.469 568 V HA 0.062 4.181 4.120 -0.001 0.000 0.251 568 V C 0.982 177.150 176.094 0.123 0.000 1.064 568 V CA 1.298 63.731 62.300 0.221 0.000 1.066 568 V CB -0.543 31.381 31.823 0.168 0.000 0.667 568 V HN 0.499 nan 8.190 nan 0.000 0.461 569 L N 0.000 121.307 121.223 0.140 0.000 2.949 569 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 569 L CA 0.000 54.886 54.840 0.076 0.000 0.813 569 L CB 0.000 42.108 42.059 0.081 0.000 0.961 569 L HN 0.000 nan 8.230 nan 0.000 0.502