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 2gxa_1_D DATA FIRST_RESID 308 DATA SEQUENCE TEKFDFGTMV QWAYDHKYAE ESKIAYEYAL AAGSDSNARA FLATNSQAKH DATA SEQUENCE VKDCATMVRH YLRAETQALS MPAYIKARCK LATGEGSWKS ILTFFNYQNI DATA SEQUENCE ELITFINALK LWLKGIPKKN CLAFIGPPNT GKSMLCNSLI HFLGGSVLSF DATA SEQUENCE ANHKSHFWLA SLADTRAALV DDATHACWRY FDTYLRNALD GYPVSIDRKH DATA SEQUENCE KAAVQIKAPP LLVTSNIDVQ AEDRYLYLHS RVQTFRFEQP CTDESGEQPF DATA SEQUENCE NITDADWKSF FVRLWGRLDL 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 308 T HA 0.000 nan 4.350 nan 0.000 0.228 308 T C 0.000 174.711 174.700 0.019 0.000 1.109 308 T CA 0.000 62.110 62.100 0.017 0.000 1.349 308 T CB 0.000 68.880 68.868 0.021 0.000 0.612 309 E N 0.021 120.236 120.200 0.025 0.000 2.370 309 E HA 0.599 4.946 4.350 -0.005 0.000 0.194 309 E C 0.768 177.398 176.600 0.050 0.000 1.057 309 E CA 0.816 57.234 56.400 0.029 0.000 1.011 309 E CB -1.270 28.446 29.700 0.026 0.000 1.132 309 E HN 1.334 nan 8.360 nan 0.000 0.450 310 K N 0.228 120.660 120.400 0.053 0.000 2.578 310 K HA 0.211 4.528 4.320 -0.005 0.000 0.279 310 K C 0.113 176.779 176.600 0.110 0.000 0.983 310 K CA 0.139 56.478 56.287 0.087 0.000 1.078 310 K CB -0.879 31.662 32.500 0.068 0.000 0.852 310 K HN 0.925 nan 8.250 nan 0.000 0.490 311 F N 2.467 122.438 119.950 0.035 0.000 2.580 311 F HA 0.163 4.687 4.527 -0.005 0.000 0.398 311 F C 0.321 176.153 175.800 0.053 0.000 1.023 311 F CA -0.008 58.022 58.000 0.050 0.000 1.188 311 F CB 0.287 39.318 39.000 0.052 0.000 1.005 311 F HN 0.695 nan 8.300 nan 0.000 0.546 312 D N 6.346 126.393 120.400 -0.588 0.000 2.359 312 D HA 0.092 4.729 4.640 -0.005 0.000 0.230 312 D C 0.684 176.449 176.300 -0.892 0.000 1.118 312 D CA -0.372 53.281 54.000 -0.579 0.000 0.844 312 D CB 0.290 40.954 40.800 -0.226 0.000 1.059 312 D HN 0.453 nan 8.370 nan 0.000 0.493 313 F N 3.781 123.122 119.950 -1.015 0.000 2.046 313 F HA 0.007 4.531 4.527 -0.005 0.000 0.297 313 F C 2.230 177.893 175.800 -0.229 0.000 1.123 313 F CA 2.253 59.889 58.000 -0.607 0.000 1.199 313 F CB -0.617 38.236 39.000 -0.246 0.000 0.972 313 F HN 0.508 nan 8.300 nan 0.000 0.474 314 G N -0.904 107.812 108.800 -0.140 0.000 2.545 314 G HA2 -0.346 3.611 3.960 -0.005 0.000 0.222 314 G HA3 -0.346 3.611 3.960 -0.005 0.000 0.222 314 G C 1.635 176.422 174.900 -0.189 0.000 1.126 314 G CA 1.675 46.684 45.100 -0.152 0.000 0.754 314 G HN 0.438 nan 8.290 nan 0.000 0.583 315 T N 0.541 114.997 114.554 -0.162 0.000 2.674 315 T HA -0.135 4.212 4.350 -0.005 0.000 0.265 315 T C 2.258 176.932 174.700 -0.043 0.000 1.039 315 T CA 1.439 63.499 62.100 -0.066 0.000 1.150 315 T CB -0.221 68.631 68.868 -0.026 0.000 0.864 315 T HN 0.304 nan 8.240 nan 0.000 0.427 316 M N 0.915 120.430 119.600 -0.142 0.000 2.080 316 M HA -0.141 4.336 4.480 -0.005 0.000 0.260 316 M C 2.213 178.401 176.300 -0.187 0.000 1.068 316 M CA 1.591 56.740 55.300 -0.251 0.000 1.109 316 M CB -0.397 31.984 32.600 -0.365 0.000 1.342 316 M HN 0.086 nan 8.290 nan 0.000 0.405 317 V N 0.803 120.482 119.914 -0.391 0.000 2.252 317 V HA -0.338 3.779 4.120 -0.005 0.000 0.249 317 V C 2.531 178.580 176.094 -0.074 0.000 1.056 317 V CA 1.969 64.079 62.300 -0.317 0.000 1.022 317 V CB -1.026 30.527 31.823 -0.451 0.000 0.641 317 V HN 0.561 nan 8.190 nan 0.000 0.445 318 Q N -1.263 118.517 119.800 -0.033 0.000 1.998 318 Q HA -0.305 4.032 4.340 -0.005 0.000 0.209 318 Q C 1.940 178.004 176.000 0.107 0.000 1.002 318 Q CA 2.771 58.605 55.803 0.052 0.000 0.858 318 Q CB -0.671 28.089 28.738 0.037 0.000 0.932 318 Q HN 0.825 nan 8.270 nan 0.000 0.416 319 W N 0.869 122.129 121.300 -0.066 0.000 2.289 319 W HA -0.343 4.314 4.660 -0.005 0.000 0.331 319 W C 2.342 178.828 176.519 -0.055 0.000 1.283 319 W CA 3.127 60.445 57.345 -0.045 0.000 1.252 319 W CB -0.876 28.611 29.460 0.046 0.000 1.153 319 W HN 0.212 nan 8.180 nan 0.000 0.467 320 A N -0.475 122.361 122.820 0.026 0.000 1.884 320 A HA -0.336 3.981 4.320 -0.005 0.000 0.219 320 A C 1.987 179.429 177.584 -0.237 0.000 1.197 320 A CA 2.170 54.086 52.037 -0.201 0.000 0.637 320 A CB -1.881 17.123 19.000 0.007 0.000 0.827 320 A HN 0.694 nan 8.150 nan 0.000 0.450 321 Y N 1.097 121.270 120.300 -0.211 0.000 2.128 321 Y HA -0.253 4.294 4.550 -0.006 0.000 0.284 321 Y C 2.076 177.825 175.900 -0.252 0.000 1.154 321 Y CA 2.154 60.157 58.100 -0.162 0.000 1.149 321 Y CB -0.290 38.148 38.460 -0.036 0.000 0.976 321 Y HN 0.384 nan 8.280 nan 0.000 0.505 322 D N -0.664 119.620 120.400 -0.193 0.000 2.116 322 D HA -0.226 4.411 4.640 -0.005 0.000 0.193 322 D C 1.723 177.631 176.300 -0.654 0.000 0.998 322 D CA 1.846 55.604 54.000 -0.404 0.000 0.836 322 D CB -0.531 40.001 40.800 -0.447 0.000 0.951 322 D HN 0.572 nan 8.370 nan 0.000 0.449 323 H N 0.462 119.103 119.070 -0.714 0.000 2.547 323 H HA 0.115 4.668 4.556 -0.005 0.000 0.266 323 H C 0.530 175.373 175.328 -0.809 0.000 0.988 323 H CA 0.321 55.779 56.048 -0.984 0.000 1.147 323 H CB 0.242 28.841 29.762 -1.939 0.000 1.365 323 H HN 0.191 nan 8.280 nan 0.000 0.589 324 K N 0.117 120.214 120.400 -0.504 0.000 3.071 324 K HA -0.209 4.108 4.320 -0.005 0.000 0.265 324 K C -0.894 175.648 176.600 -0.096 0.000 1.060 324 K CA 0.373 56.469 56.287 -0.318 0.000 0.767 324 K CB -1.834 30.516 32.500 -0.249 0.000 1.241 324 K HN 0.501 nan 8.250 nan 0.000 0.486 325 Y N -0.317 119.857 120.300 -0.211 0.000 2.404 325 Y HA 0.251 4.798 4.550 -0.005 0.000 0.344 325 Y C 1.283 177.106 175.900 -0.129 0.000 0.995 325 Y CA -0.455 57.539 58.100 -0.177 0.000 1.201 325 Y CB 1.164 39.463 38.460 -0.268 0.000 1.151 325 Y HN 0.250 nan 8.280 nan 0.000 0.517 326 A N 2.707 125.565 122.820 0.064 0.000 2.390 326 A HA 0.101 4.418 4.320 -0.005 0.000 0.225 326 A C 0.176 177.760 177.584 -0.000 0.000 1.232 326 A CA -0.338 51.707 52.037 0.012 0.000 0.964 326 A CB 0.171 19.168 19.000 -0.005 0.000 1.064 326 A HN 0.774 nan 8.150 nan 0.000 0.525 327 E N 0.325 120.522 120.200 -0.005 0.000 2.191 327 E HA 0.430 4.777 4.350 -0.005 0.000 0.278 327 E C -0.313 176.285 176.600 -0.004 0.000 0.972 327 E CA -0.625 55.767 56.400 -0.014 0.000 0.804 327 E CB 1.234 30.917 29.700 -0.028 0.000 1.110 327 E HN 0.283 nan 8.360 nan 0.000 0.394 328 E N 1.598 121.803 120.200 0.009 0.000 2.026 328 E HA -0.324 4.022 4.350 -0.005 0.000 0.206 328 E C 1.839 178.460 176.600 0.035 0.000 1.028 328 E CA 2.030 58.450 56.400 0.033 0.000 0.845 328 E CB -0.259 29.464 29.700 0.037 0.000 0.772 328 E HN 0.655 nan 8.360 nan 0.000 0.462 329 S N 0.468 116.178 115.700 0.017 0.000 2.426 329 S HA -0.394 4.073 4.470 -0.005 0.000 0.253 329 S C 1.881 176.493 174.600 0.020 0.000 1.104 329 S CA 2.409 60.615 58.200 0.009 0.000 1.158 329 S CB -0.242 62.940 63.200 -0.030 0.000 1.043 329 S HN 0.217 nan 8.310 nan 0.000 0.443 330 K N 0.208 120.592 120.400 -0.028 0.000 1.974 330 K HA 0.055 4.372 4.320 -0.005 0.000 0.211 330 K C 2.166 178.766 176.600 -0.000 0.000 1.039 330 K CA 1.561 57.805 56.287 -0.071 0.000 0.947 330 K CB -0.512 31.833 32.500 -0.259 0.000 0.735 330 K HN 0.474 nan 8.250 nan 0.000 0.441 331 I N 1.372 121.939 120.570 -0.005 0.000 2.181 331 I HA -0.443 3.724 4.170 -0.005 0.000 0.240 331 I C 2.441 178.679 176.117 0.201 0.000 1.006 331 I CA 1.726 63.129 61.300 0.171 0.000 1.284 331 I CB -0.661 37.416 38.000 0.127 0.000 0.990 331 I HN 0.432 nan 8.210 nan 0.000 0.408 332 A N 0.022 122.922 122.820 0.133 0.000 1.849 332 A HA -0.323 3.994 4.320 -0.005 0.000 0.217 332 A C 2.253 179.965 177.584 0.213 0.000 1.202 332 A CA 2.292 54.425 52.037 0.158 0.000 0.629 332 A CB -1.367 17.745 19.000 0.186 0.000 0.834 332 A HN 0.561 nan 8.150 nan 0.000 0.447 333 Y N 0.452 120.800 120.300 0.080 0.000 2.070 333 Y HA -0.239 4.308 4.550 -0.005 0.000 0.280 333 Y C 2.408 178.368 175.900 0.101 0.000 1.148 333 Y CA 2.594 60.734 58.100 0.067 0.000 1.125 333 Y CB -0.529 37.940 38.460 0.015 0.000 0.975 333 Y HN 0.403 nan 8.280 nan 0.000 0.492 334 E N -0.706 119.564 120.200 0.117 0.000 2.118 334 E HA -0.247 4.100 4.350 -0.005 0.000 0.195 334 E C 1.982 178.758 176.600 0.292 0.000 0.992 334 E CA 1.624 58.105 56.400 0.136 0.000 0.804 334 E CB -0.724 29.095 29.700 0.199 0.000 0.741 334 E HN 0.636 nan 8.360 nan 0.000 0.458 335 Y N 0.137 120.474 120.300 0.062 0.000 2.109 335 Y HA -0.053 4.494 4.550 -0.005 0.000 0.285 335 Y C 2.182 177.903 175.900 -0.299 0.000 1.131 335 Y CA 1.382 59.191 58.100 -0.486 0.000 1.121 335 Y CB -1.036 36.981 38.460 -0.739 0.000 0.987 335 Y HN 0.083 nan 8.280 nan 0.000 0.495 336 A N 0.060 122.852 122.820 -0.047 0.000 2.054 336 A HA -0.231 4.086 4.320 -0.005 0.000 0.223 336 A C 2.369 179.858 177.584 -0.159 0.000 1.169 336 A CA 1.996 53.995 52.037 -0.062 0.000 0.655 336 A CB -1.183 17.844 19.000 0.045 0.000 0.812 336 A HN 0.567 nan 8.150 nan 0.000 0.462 337 L N -1.385 119.712 121.223 -0.209 0.000 2.044 337 L HA -0.114 4.223 4.340 -0.005 0.000 0.205 337 L C 2.915 179.690 176.870 -0.159 0.000 1.075 337 L CA 0.971 55.687 54.840 -0.207 0.000 0.747 337 L CB -0.480 41.420 42.059 -0.266 0.000 0.903 337 L HN 0.422 nan 8.230 nan 0.000 0.435 338 A N -0.116 122.599 122.820 -0.175 0.000 2.248 338 A HA -0.007 4.310 4.320 -0.005 0.000 0.210 338 A C 2.344 179.763 177.584 -0.274 0.000 1.174 338 A CA 1.070 52.993 52.037 -0.188 0.000 0.750 338 A CB -0.517 18.352 19.000 -0.217 0.000 0.780 338 A HN 0.404 nan 8.150 nan 0.000 0.478 339 A N -0.375 122.271 122.820 -0.289 0.000 2.076 339 A HA 0.099 4.416 4.320 -0.005 0.000 0.220 339 A C 2.219 179.710 177.584 -0.156 0.000 1.160 339 A CA 1.658 53.545 52.037 -0.250 0.000 0.653 339 A CB -0.962 17.930 19.000 -0.181 0.000 0.801 339 A HN 0.655 nan 8.150 nan 0.000 0.455 340 G N -0.281 108.446 108.800 -0.122 0.000 2.402 340 G HA2 -0.028 3.929 3.960 -0.005 0.000 0.216 340 G HA3 -0.028 3.929 3.960 -0.005 0.000 0.216 340 G C 1.219 176.077 174.900 -0.070 0.000 1.162 340 G CA 1.321 46.373 45.100 -0.080 0.000 0.777 340 G HN 1.005 nan 8.290 nan 0.000 0.539 341 S N -0.668 114.986 115.700 -0.077 0.000 2.592 341 S HA 0.396 4.862 4.470 -0.005 0.000 0.243 341 S C -0.818 173.739 174.600 -0.072 0.000 1.160 341 S CA -0.586 57.580 58.200 -0.055 0.000 1.145 341 S CB 0.681 63.864 63.200 -0.028 0.000 0.909 341 S HN 0.134 nan 8.310 nan 0.000 0.487 342 D N 1.578 121.909 120.400 -0.115 0.000 2.470 342 D HA 0.182 4.819 4.640 -0.005 0.000 0.233 342 D C 1.006 177.226 176.300 -0.134 0.000 1.372 342 D CA -0.035 53.880 54.000 -0.141 0.000 0.994 342 D CB 2.011 42.657 40.800 -0.256 0.000 1.377 342 D HN 0.219 nan 8.370 nan 0.000 0.586 343 S N 3.365 119.023 115.700 -0.070 0.000 2.387 343 S HA -0.257 4.210 4.470 -0.005 0.000 0.230 343 S C 1.543 176.132 174.600 -0.019 0.000 1.035 343 S CA 1.293 59.470 58.200 -0.038 0.000 1.014 343 S CB -0.066 63.127 63.200 -0.012 0.000 0.836 343 S HN 0.489 nan 8.310 nan 0.000 0.466 344 N N 2.161 120.851 118.700 -0.017 0.000 2.171 344 N HA 0.148 4.885 4.740 -0.005 0.000 0.184 344 N C 1.846 177.389 175.510 0.055 0.000 1.021 344 N CA 1.375 54.477 53.050 0.087 0.000 0.854 344 N CB -0.751 37.812 38.487 0.127 0.000 0.994 344 N HN 0.486 nan 8.380 nan 0.000 0.426 345 A N 0.590 123.205 122.820 -0.342 0.000 1.902 345 A HA -0.124 4.193 4.320 -0.005 0.000 0.217 345 A C 2.252 179.713 177.584 -0.204 0.000 1.181 345 A CA 1.279 52.866 52.037 -0.750 0.000 0.623 345 A CB -0.605 17.666 19.000 -1.216 0.000 0.818 345 A HN 0.320 nan 8.150 nan 0.000 0.443 346 R N -0.741 119.668 120.500 -0.151 0.000 2.096 346 R HA -0.087 4.250 4.340 -0.005 0.000 0.235 346 R C 2.314 178.606 176.300 -0.014 0.000 1.127 346 R CA 1.189 57.245 56.100 -0.073 0.000 0.968 346 R CB -0.305 29.955 30.300 -0.067 0.000 0.861 346 R HN 0.505 nan 8.270 nan 0.000 0.440 347 A N 0.075 122.924 122.820 0.050 0.000 1.968 347 A HA -0.161 4.156 4.320 -0.005 0.000 0.217 347 A C 1.839 179.467 177.584 0.073 0.000 1.169 347 A CA 0.870 52.972 52.037 0.107 0.000 0.638 347 A CB -0.561 18.564 19.000 0.209 0.000 0.812 347 A HN 0.476 nan 8.150 nan 0.000 0.446 348 F N 0.854 120.747 119.950 -0.094 0.000 2.075 348 F HA -0.109 4.415 4.527 -0.005 0.000 0.297 348 F C 1.747 177.404 175.800 -0.238 0.000 1.113 348 F CA 1.686 59.438 58.000 -0.413 0.000 1.218 348 F CB -0.408 38.446 39.000 -0.244 0.000 0.984 348 F HN 0.112 nan 8.300 nan 0.000 0.472 349 L N 0.258 121.328 121.223 -0.254 0.000 2.349 349 L HA -0.190 4.147 4.340 -0.005 0.000 0.220 349 L C 2.516 179.220 176.870 -0.278 0.000 1.130 349 L CA 0.932 55.586 54.840 -0.310 0.000 0.791 349 L CB -1.099 40.907 42.059 -0.087 0.000 0.918 349 L HN 0.358 nan 8.230 nan 0.000 0.444 350 A N -1.133 121.560 122.820 -0.210 0.000 2.123 350 A HA 0.041 4.358 4.320 -0.005 0.000 0.214 350 A C 1.165 178.661 177.584 -0.147 0.000 1.152 350 A CA 0.259 52.216 52.037 -0.133 0.000 0.728 350 A CB -0.342 18.623 19.000 -0.059 0.000 0.814 350 A HN 0.274 nan 8.150 nan 0.000 0.464 351 T N 1.563 115.968 114.554 -0.248 0.000 2.916 351 T HA 0.070 4.417 4.350 -0.005 0.000 0.303 351 T C 0.817 175.415 174.700 -0.171 0.000 1.025 351 T CA -0.248 61.744 62.100 -0.179 0.000 1.142 351 T CB 0.493 69.215 68.868 -0.244 0.000 0.947 351 T HN 0.335 nan 8.240 nan 0.000 0.544 352 N N 1.418 120.068 118.700 -0.084 0.000 2.461 352 N HA -0.027 4.710 4.740 -0.005 0.000 0.188 352 N C 0.580 176.032 175.510 -0.097 0.000 1.134 352 N CA 0.193 53.193 53.050 -0.083 0.000 0.878 352 N CB 0.263 38.722 38.487 -0.047 0.000 0.972 352 N HN 0.645 nan 8.380 nan 0.000 0.456 353 S N -0.648 114.986 115.700 -0.110 0.000 2.327 353 S HA 0.288 4.755 4.470 -0.005 0.000 0.203 353 S C 0.811 175.299 174.600 -0.187 0.000 1.326 353 S CA -0.699 57.404 58.200 -0.161 0.000 1.248 353 S CB 0.631 63.704 63.200 -0.213 0.000 1.199 353 S HN 0.016 nan 8.310 nan 0.000 0.422 354 Q N 1.593 121.279 119.800 -0.190 0.000 2.050 354 Q HA -0.040 4.296 4.340 -0.005 0.000 0.202 354 Q C 2.424 178.494 176.000 0.118 0.000 0.980 354 Q CA 1.591 57.286 55.803 -0.181 0.000 0.840 354 Q CB -0.554 27.905 28.738 -0.465 0.000 0.898 354 Q HN 0.804 nan 8.270 nan 0.000 0.424 355 A N 2.182 125.015 122.820 0.023 0.000 1.877 355 A HA -0.388 3.929 4.320 -0.005 0.000 0.218 355 A C 2.071 179.677 177.584 0.036 0.000 1.301 355 A CA 2.371 54.433 52.037 0.042 0.000 0.699 355 A CB -0.902 18.091 19.000 -0.011 0.000 0.844 355 A HN 0.276 nan 8.150 nan 0.000 0.464 356 K N -1.063 119.292 120.400 -0.075 0.000 2.107 356 K HA -0.266 4.051 4.320 -0.005 0.000 0.211 356 K C 1.884 178.462 176.600 -0.035 0.000 1.049 356 K CA 2.473 58.686 56.287 -0.122 0.000 0.927 356 K CB -0.515 31.826 32.500 -0.267 0.000 0.714 356 K HN 0.745 nan 8.250 nan 0.000 0.452 357 H N -0.641 118.551 119.070 0.203 0.000 2.357 357 H HA -0.039 4.514 4.556 -0.005 0.000 0.301 357 H C 2.185 177.749 175.328 0.394 0.000 1.082 357 H CA 1.683 57.966 56.048 0.392 0.000 1.342 357 H CB -0.481 29.609 29.762 0.546 0.000 1.389 357 H HN 0.073 nan 8.280 nan 0.000 0.511 358 V N 1.335 121.496 119.914 0.412 0.000 2.332 358 V HA -0.262 3.855 4.120 -0.005 0.000 0.248 358 V C 2.591 178.795 176.094 0.185 0.000 1.055 358 V CA 2.023 64.469 62.300 0.245 0.000 1.038 358 V CB -0.464 31.488 31.823 0.215 0.000 0.651 358 V HN 0.297 nan 8.190 nan 0.000 0.450 359 K N 0.247 120.741 120.400 0.157 0.000 1.965 359 K HA -0.230 4.087 4.320 -0.005 0.000 0.214 359 K C 2.008 178.681 176.600 0.122 0.000 1.046 359 K CA 2.086 58.432 56.287 0.098 0.000 0.944 359 K CB -0.420 32.114 32.500 0.057 0.000 0.726 359 K HN 0.399 nan 8.250 nan 0.000 0.441 360 D N 0.572 121.067 120.400 0.157 0.000 2.172 360 D HA -0.225 4.412 4.640 -0.005 0.000 0.196 360 D C 2.028 178.567 176.300 0.399 0.000 0.999 360 D CA 1.185 55.303 54.000 0.196 0.000 0.856 360 D CB -0.638 40.193 40.800 0.053 0.000 0.934 360 D HN 0.348 nan 8.370 nan 0.000 0.453 361 C N 0.973 120.560 119.300 0.478 0.000 2.432 361 C HA -0.034 4.423 4.460 -0.005 0.000 0.277 361 C C 2.918 177.935 174.990 0.045 0.000 1.249 361 C CA 1.361 60.507 59.018 0.212 0.000 1.725 361 C CB -1.042 26.721 27.740 0.038 0.000 2.028 361 C HN 0.357 nan 8.230 nan 0.000 0.477 362 A N 0.156 123.005 122.820 0.049 0.000 1.851 362 A HA -0.175 4.142 4.320 -0.005 0.000 0.216 362 A C 2.292 179.829 177.584 -0.079 0.000 1.195 362 A CA 2.941 54.972 52.037 -0.010 0.000 0.622 362 A CB -1.622 17.382 19.000 0.006 0.000 0.831 362 A HN 0.634 nan 8.150 nan 0.000 0.444 363 T N -0.402 114.100 114.554 -0.087 0.000 2.620 363 T HA -0.291 4.056 4.350 -0.005 0.000 0.267 363 T C 1.915 176.367 174.700 -0.414 0.000 1.044 363 T CA 2.215 64.168 62.100 -0.245 0.000 1.161 363 T CB -0.358 68.411 68.868 -0.164 0.000 0.862 363 T HN 0.324 nan 8.240 nan 0.000 0.438 364 M N 0.747 120.226 119.600 -0.202 0.000 2.080 364 M HA -0.065 4.412 4.480 -0.005 0.000 0.260 364 M C 2.298 178.345 176.300 -0.422 0.000 1.068 364 M CA 1.217 56.368 55.300 -0.248 0.000 1.109 364 M CB -0.935 31.602 32.600 -0.105 0.000 1.342 364 M HN 0.107 nan 8.290 nan 0.000 0.405 365 V N 1.214 120.952 119.914 -0.293 0.000 2.255 365 V HA -0.356 3.761 4.120 -0.005 0.000 0.247 365 V C 2.426 178.495 176.094 -0.043 0.000 1.051 365 V CA 2.445 64.639 62.300 -0.177 0.000 1.018 365 V CB -1.069 30.716 31.823 -0.064 0.000 0.641 365 V HN 0.536 nan 8.190 nan 0.000 0.445 366 R N -0.527 119.933 120.500 -0.066 0.000 2.094 366 R HA -0.263 4.074 4.340 -0.005 0.000 0.239 366 R C 2.167 178.541 176.300 0.124 0.000 1.137 366 R CA 2.218 58.321 56.100 0.004 0.000 0.943 366 R CB -1.285 28.989 30.300 -0.044 0.000 0.850 366 R HN 0.482 nan 8.270 nan 0.000 0.433 367 H N 0.614 119.723 119.070 0.065 0.000 2.255 367 H HA -0.201 4.352 4.556 -0.005 0.000 0.290 367 H C 2.201 177.691 175.328 0.269 0.000 1.087 367 H CA 2.010 58.142 56.048 0.139 0.000 1.213 367 H CB -1.091 28.760 29.762 0.149 0.000 1.349 367 H HN 0.392 nan 8.280 nan 0.000 0.487 368 Y N 0.434 120.871 120.300 0.229 0.000 2.053 368 Y HA -0.261 4.285 4.550 -0.006 0.000 0.277 368 Y C 3.044 179.058 175.900 0.189 0.000 1.159 368 Y CA 0.401 58.610 58.100 0.181 0.000 1.125 368 Y CB -0.476 38.103 38.460 0.198 0.000 0.969 368 Y HN 0.064 nan 8.280 nan 0.000 0.492 369 L N -0.121 121.315 121.223 0.356 0.000 1.997 369 L HA -0.333 4.004 4.340 -0.005 0.000 0.216 369 L C 2.700 179.656 176.870 0.143 0.000 1.074 369 L CA 1.777 56.732 54.840 0.192 0.000 0.763 369 L CB -0.611 41.505 42.059 0.095 0.000 0.890 369 L HN 0.290 nan 8.230 nan 0.000 0.434 370 R N -0.050 120.534 120.500 0.141 0.000 2.064 370 R HA -0.158 4.178 4.340 -0.005 0.000 0.228 370 R C 2.401 178.753 176.300 0.087 0.000 1.144 370 R CA 1.490 57.647 56.100 0.096 0.000 0.932 370 R CB -0.405 29.954 30.300 0.099 0.000 0.833 370 R HN 0.302 nan 8.270 nan 0.000 0.429 371 A N 1.230 124.117 122.820 0.111 0.000 1.915 371 A HA -0.321 3.996 4.320 -0.005 0.000 0.220 371 A C 2.073 179.691 177.584 0.056 0.000 1.198 371 A CA 2.184 54.263 52.037 0.070 0.000 0.647 371 A CB -0.918 18.128 19.000 0.078 0.000 0.825 371 A HN 0.708 nan 8.150 nan 0.000 0.456 372 E N -1.586 118.668 120.200 0.089 0.000 2.153 372 E HA -0.154 4.193 4.350 -0.005 0.000 0.194 372 E C 1.892 178.538 176.600 0.077 0.000 0.988 372 E CA 1.535 57.983 56.400 0.080 0.000 0.811 372 E CB -0.063 29.716 29.700 0.131 0.000 0.746 372 E HN 0.612 nan 8.360 nan 0.000 0.466 373 T N 0.350 114.948 114.554 0.074 0.000 2.901 373 T HA -0.038 4.309 4.350 -0.005 0.000 0.252 373 T C 1.645 176.343 174.700 -0.004 0.000 1.035 373 T CA 0.430 62.573 62.100 0.072 0.000 1.142 373 T CB 0.031 68.934 68.868 0.058 0.000 0.869 373 T HN 0.102 nan 8.240 nan 0.000 0.442 374 Q N 0.861 120.647 119.800 -0.024 0.000 2.364 374 Q HA 0.054 4.391 4.340 -0.005 0.000 0.209 374 Q C 2.370 178.352 176.000 -0.031 0.000 0.977 374 Q CA 0.887 56.658 55.803 -0.052 0.000 0.885 374 Q CB -0.346 28.370 28.738 -0.037 0.000 0.941 374 Q HN 0.532 nan 8.270 nan 0.000 0.464 375 A N 0.077 122.896 122.820 -0.002 0.000 2.014 375 A HA -0.017 4.300 4.320 -0.005 0.000 0.218 375 A C 1.152 178.745 177.584 0.015 0.000 1.163 375 A CA 0.354 52.394 52.037 0.005 0.000 0.652 375 A CB 0.040 19.046 19.000 0.011 0.000 0.808 375 A HN 0.133 nan 8.150 nan 0.000 0.449 376 L N 0.122 121.368 121.223 0.037 0.000 2.479 376 L HA 0.297 4.634 4.340 -0.005 0.000 0.248 376 L C 1.033 177.927 176.870 0.039 0.000 1.205 376 L CA 0.370 55.248 54.840 0.063 0.000 0.817 376 L CB 0.546 42.692 42.059 0.145 0.000 1.162 376 L HN 0.407 nan 8.230 nan 0.000 0.486 377 S N -0.176 115.561 115.700 0.060 0.000 2.608 377 S HA 0.267 4.734 4.470 -0.005 0.000 0.291 377 S C 0.852 175.490 174.600 0.063 0.000 1.146 377 S CA -0.663 57.560 58.200 0.040 0.000 1.043 377 S CB 1.513 64.743 63.200 0.050 0.000 1.037 377 S HN 0.518 nan 8.310 nan 0.000 0.520 378 M N 1.966 121.576 119.600 0.016 0.000 2.108 378 M HA 0.009 4.486 4.480 -0.005 0.000 0.257 378 M C -1.576 174.765 176.300 0.070 0.000 1.071 378 M CA 1.513 56.825 55.300 0.019 0.000 1.093 378 M CB -2.052 30.523 32.600 -0.041 0.000 1.345 378 M HN 0.555 nan 8.290 nan 0.000 0.403 379 P HA -0.092 nan 4.420 nan 0.000 0.208 379 P C 1.345 178.805 177.300 0.267 0.000 1.195 379 P CA 2.505 65.698 63.100 0.155 0.000 0.927 379 P CB -0.486 31.349 31.700 0.225 0.000 0.778 380 A N -1.223 121.725 122.820 0.212 0.000 1.929 380 A HA -0.311 4.006 4.320 -0.005 0.000 0.221 380 A C 2.373 180.037 177.584 0.134 0.000 1.211 380 A CA 2.398 54.531 52.037 0.161 0.000 0.657 380 A CB -2.140 16.927 19.000 0.112 0.000 0.827 380 A HN 0.228 nan 8.150 nan 0.000 0.462 381 Y N 0.372 120.680 120.300 0.013 0.000 2.097 381 Y HA -0.213 4.335 4.550 -0.004 0.000 0.282 381 Y C 2.139 178.001 175.900 -0.064 0.000 1.152 381 Y CA 1.880 59.955 58.100 -0.042 0.000 1.136 381 Y CB -0.385 38.029 38.460 -0.077 0.000 0.975 381 Y HN 0.294 nan 8.280 nan 0.000 0.498 382 I N 0.207 120.763 120.570 -0.022 0.000 2.208 382 I HA -0.365 3.802 4.170 -0.005 0.000 0.245 382 I C 2.549 178.655 176.117 -0.019 0.000 1.097 382 I CA 1.839 63.047 61.300 -0.154 0.000 1.363 382 I CB -0.500 37.410 38.000 -0.151 0.000 1.051 382 I HN 0.217 nan 8.210 nan 0.000 0.413 383 K N 1.095 121.610 120.400 0.192 0.000 2.009 383 K HA -0.214 4.103 4.320 -0.005 0.000 0.210 383 K C 2.214 178.807 176.600 -0.011 0.000 1.049 383 K CA 1.762 58.149 56.287 0.166 0.000 0.929 383 K CB -0.195 32.390 32.500 0.143 0.000 0.714 383 K HN 0.311 nan 8.250 nan 0.000 0.440 384 A N 1.073 123.832 122.820 -0.101 0.000 1.972 384 A HA -0.132 4.184 4.320 -0.005 0.000 0.219 384 A C 1.901 179.330 177.584 -0.258 0.000 1.169 384 A CA 1.201 53.140 52.037 -0.164 0.000 0.635 384 A CB -0.367 18.527 19.000 -0.177 0.000 0.810 384 A HN 0.199 nan 8.150 nan 0.000 0.446 385 R N -0.611 119.624 120.500 -0.442 0.000 2.235 385 R HA -0.037 4.300 4.340 -0.005 0.000 0.213 385 R C 1.964 178.073 176.300 -0.318 0.000 1.059 385 R CA 1.056 56.808 56.100 -0.579 0.000 0.997 385 R CB -1.378 28.314 30.300 -1.014 0.000 0.884 385 R HN 0.659 nan 8.270 nan 0.000 0.462 386 C N 0.397 119.670 119.300 -0.044 0.000 2.518 386 C HA 0.029 4.486 4.460 -0.005 0.000 0.279 386 C C 2.432 177.501 174.990 0.131 0.000 1.279 386 C CA 0.239 59.399 59.018 0.236 0.000 1.703 386 C CB -0.456 27.442 27.740 0.263 0.000 2.072 386 C HN 0.441 nan 8.230 nan 0.000 0.487 387 K N 0.618 121.039 120.400 0.035 0.000 2.218 387 K HA -0.146 4.171 4.320 -0.005 0.000 0.205 387 K C 1.756 178.365 176.600 0.016 0.000 1.046 387 K CA 1.036 57.332 56.287 0.015 0.000 0.933 387 K CB -0.197 32.290 32.500 -0.022 0.000 0.728 387 K HN 0.392 nan 8.250 nan 0.000 0.454 388 L N 0.411 121.630 121.223 -0.007 0.000 2.240 388 L HA 0.024 4.361 4.340 -0.005 0.000 0.211 388 L C 0.961 177.877 176.870 0.076 0.000 1.106 388 L CA 0.582 55.420 54.840 -0.003 0.000 0.793 388 L CB -1.020 40.995 42.059 -0.073 0.000 0.927 388 L HN -0.000 nan 8.230 nan 0.000 0.446 389 A N 1.099 124.013 122.820 0.156 0.000 2.473 389 A HA 0.317 4.634 4.320 -0.005 0.000 0.282 389 A C 0.678 178.358 177.584 0.160 0.000 1.163 389 A CA 0.064 52.247 52.037 0.244 0.000 0.827 389 A CB -0.536 18.713 19.000 0.416 0.000 1.098 389 A HN 0.427 nan 8.150 nan 0.000 0.515 390 T N 0.417 115.049 114.554 0.130 0.000 2.945 390 T HA 0.847 5.194 4.350 -0.005 0.000 0.286 390 T C 0.375 175.125 174.700 0.084 0.000 1.025 390 T CA 0.051 62.205 62.100 0.089 0.000 1.039 390 T CB 1.608 70.516 68.868 0.067 0.000 1.068 390 T HN 2.473 nan 8.240 nan 0.000 0.497 391 G N 0.494 109.330 108.800 0.061 0.000 2.566 391 G HA2 0.099 4.056 3.960 -0.005 0.000 0.599 391 G HA3 0.099 4.056 3.960 -0.005 0.000 0.599 391 G C -1.107 173.820 174.900 0.045 0.000 1.292 391 G CA -0.427 44.702 45.100 0.048 0.000 0.922 391 G HN 1.047 nan 8.290 nan 0.000 0.514 392 E N -0.491 119.728 120.200 0.032 0.000 2.222 392 E HA 0.693 5.040 4.350 -0.005 0.000 0.267 392 E C 0.442 177.056 176.600 0.023 0.000 0.884 392 E CA -0.077 56.338 56.400 0.026 0.000 0.764 392 E CB 1.481 31.190 29.700 0.015 0.000 1.169 392 E HN 1.513 nan 8.360 nan 0.000 0.413 393 G N 1.252 110.067 108.800 0.025 0.000 2.570 393 G HA2 0.522 4.479 3.960 -0.005 0.000 0.310 393 G HA3 0.522 4.479 3.960 -0.005 0.000 0.310 393 G C -1.362 173.558 174.900 0.033 0.000 1.266 393 G CA -0.192 44.921 45.100 0.022 0.000 0.825 393 G HN 0.489 nan 8.290 nan 0.000 0.483 394 S N -1.658 114.076 115.700 0.056 0.000 2.558 394 S HA 0.392 4.859 4.470 -0.005 0.000 0.277 394 S C 0.124 174.874 174.600 0.250 0.000 1.143 394 S CA 0.313 58.584 58.200 0.118 0.000 0.865 394 S CB 0.481 63.760 63.200 0.133 0.000 1.102 394 S HN 1.625 nan 8.310 nan 0.000 0.454 395 W N 4.509 125.815 121.300 0.009 0.000 2.341 395 W HA -0.021 4.636 4.660 -0.005 0.000 0.283 395 W C 1.007 177.546 176.519 0.034 0.000 1.215 395 W CA 1.541 58.909 57.345 0.039 0.000 1.211 395 W CB -1.410 28.098 29.460 0.080 0.000 1.131 395 W HN 0.779 nan 8.180 nan 0.000 0.552 396 K N 0.934 121.593 120.400 0.431 0.000 2.063 396 K HA -0.160 4.157 4.320 -0.005 0.000 0.208 396 K C 2.297 178.928 176.600 0.051 0.000 1.048 396 K CA 2.371 58.687 56.287 0.047 0.000 0.928 396 K CB -0.555 32.046 32.500 0.170 0.000 0.713 396 K HN 0.027 nan 8.250 nan 0.000 0.442 397 S N 1.123 116.870 115.700 0.079 0.000 2.383 397 S HA -0.140 4.327 4.470 -0.005 0.000 0.229 397 S C 1.941 176.554 174.600 0.021 0.000 1.030 397 S CA 1.116 59.334 58.200 0.029 0.000 1.002 397 S CB -0.222 62.971 63.200 -0.011 0.000 0.829 397 S HN 0.212 nan 8.310 nan 0.000 0.467 398 I N 0.536 121.067 120.570 -0.065 0.000 2.162 398 I HA -0.142 4.025 4.170 -0.005 0.000 0.238 398 I C 2.252 178.395 176.117 0.043 0.000 1.076 398 I CA 0.610 61.799 61.300 -0.186 0.000 1.353 398 I CB -0.356 37.368 38.000 -0.461 0.000 1.063 398 I HN 0.240 nan 8.210 nan 0.000 0.408 399 L N 0.751 122.006 121.223 0.054 0.000 1.950 399 L HA -0.336 4.001 4.340 -0.005 0.000 0.233 399 L C 2.386 179.337 176.870 0.135 0.000 1.090 399 L CA 2.732 57.614 54.840 0.070 0.000 0.809 399 L CB -1.345 40.629 42.059 -0.141 0.000 0.905 399 L HN 0.285 nan 8.230 nan 0.000 0.439 400 T N -0.182 114.442 114.554 0.116 0.000 2.654 400 T HA -0.395 3.952 4.350 -0.005 0.000 0.251 400 T C 1.508 176.390 174.700 0.304 0.000 1.163 400 T CA 2.608 64.830 62.100 0.203 0.000 1.136 400 T CB -1.058 67.942 68.868 0.220 0.000 0.839 400 T HN 0.495 nan 8.240 nan 0.000 0.466 401 F N 1.038 121.086 119.950 0.163 0.000 2.025 401 F HA -0.101 4.423 4.527 -0.005 0.000 0.297 401 F C 1.978 177.612 175.800 -0.277 0.000 1.132 401 F CA 1.284 59.109 58.000 -0.293 0.000 1.191 401 F CB -0.823 37.858 39.000 -0.531 0.000 0.963 401 F HN 0.112 nan 8.300 nan 0.000 0.481 402 F N 0.982 120.767 119.950 -0.274 0.000 2.120 402 F HA -0.272 4.252 4.527 -0.005 0.000 0.300 402 F C 2.307 177.916 175.800 -0.319 0.000 1.095 402 F CA 2.107 59.874 58.000 -0.389 0.000 1.249 402 F CB -1.280 37.612 39.000 -0.180 0.000 0.995 402 F HN 0.048 nan 8.300 nan 0.000 0.480 403 N N -1.132 117.583 118.700 0.025 0.000 2.084 403 N HA -0.245 4.491 4.740 -0.005 0.000 0.190 403 N C 1.774 177.232 175.510 -0.086 0.000 1.030 403 N CA 1.297 54.337 53.050 -0.016 0.000 0.849 403 N CB -0.793 37.708 38.487 0.023 0.000 1.012 403 N HN 0.314 nan 8.380 nan 0.000 0.423 404 Y N 1.327 121.512 120.300 -0.193 0.000 2.181 404 Y HA -0.214 4.333 4.550 -0.005 0.000 0.284 404 Y C 1.665 177.344 175.900 -0.368 0.000 1.179 404 Y CA 1.539 59.505 58.100 -0.225 0.000 1.179 404 Y CB -0.065 38.269 38.460 -0.211 0.000 0.973 404 Y HN 0.122 nan 8.280 nan 0.000 0.519 405 Q N 0.720 120.184 119.800 -0.559 0.000 2.444 405 Q HA -0.031 4.306 4.340 -0.005 0.000 0.206 405 Q C -0.174 175.575 176.000 -0.418 0.000 0.948 405 Q CA 0.679 56.083 55.803 -0.665 0.000 0.946 405 Q CB -0.328 27.753 28.738 -1.094 0.000 1.027 405 Q HN 0.589 nan 8.270 nan 0.000 0.513 406 N N 0.219 118.737 118.700 -0.303 0.000 2.753 406 N HA -0.176 4.561 4.740 -0.005 0.000 0.252 406 N C -0.976 174.463 175.510 -0.119 0.000 1.071 406 N CA 0.613 53.550 53.050 -0.188 0.000 0.690 406 N CB -1.505 36.869 38.487 -0.188 0.000 0.906 406 N HN 0.280 nan 8.380 nan 0.000 0.552 407 I N 0.250 120.779 120.570 -0.069 0.000 2.610 407 I HA 0.142 4.309 4.170 -0.005 0.000 0.289 407 I C 0.147 176.275 176.117 0.018 0.000 1.163 407 I CA -0.644 60.666 61.300 0.017 0.000 1.044 407 I CB 2.088 40.189 38.000 0.169 0.000 1.251 407 I HN -0.062 nan 8.210 nan 0.000 0.424 408 E N 4.682 124.879 120.200 -0.005 0.000 2.265 408 E HA 0.030 4.377 4.350 -0.005 0.000 0.272 408 E C 0.745 177.329 176.600 -0.026 0.000 1.067 408 E CA -0.349 56.038 56.400 -0.021 0.000 0.900 408 E CB 1.459 31.142 29.700 -0.027 0.000 1.017 408 E HN 0.431 nan 8.360 nan 0.000 0.431 409 L N 5.317 126.508 121.223 -0.053 0.000 2.034 409 L HA -0.274 4.063 4.340 -0.005 0.000 0.217 409 L C 1.915 178.780 176.870 -0.007 0.000 1.077 409 L CA 1.740 56.531 54.840 -0.083 0.000 0.769 409 L CB -0.449 41.569 42.059 -0.069 0.000 0.890 409 L HN 0.793 nan 8.230 nan 0.000 0.435 410 I N -1.323 119.239 120.570 -0.014 0.000 2.236 410 I HA -0.434 3.733 4.170 -0.005 0.000 0.249 410 I C 2.081 178.208 176.117 0.016 0.000 1.102 410 I CA 2.024 63.323 61.300 -0.002 0.000 1.365 410 I CB -0.225 37.767 38.000 -0.014 0.000 1.051 410 I HN 0.415 nan 8.210 nan 0.000 0.420 411 T N 0.812 115.380 114.554 0.024 0.000 2.684 411 T HA -0.252 4.095 4.350 -0.005 0.000 0.267 411 T C 1.530 176.315 174.700 0.141 0.000 1.036 411 T CA 1.981 64.103 62.100 0.037 0.000 1.148 411 T CB -0.541 68.331 68.868 0.006 0.000 0.863 411 T HN 0.477 nan 8.240 nan 0.000 0.436 412 F N 1.670 121.645 119.950 0.041 0.000 2.113 412 F HA 0.036 4.560 4.527 -0.005 0.000 0.297 412 F C 1.974 177.828 175.800 0.091 0.000 1.103 412 F CA 0.723 58.773 58.000 0.084 0.000 1.248 412 F CB -0.524 38.158 39.000 -0.531 0.000 0.999 412 F HN 0.081 nan 8.300 nan 0.000 0.475 413 I N 0.555 121.094 120.570 -0.051 0.000 2.163 413 I HA -0.375 3.792 4.170 -0.005 0.000 0.243 413 I C 2.192 178.253 176.117 -0.093 0.000 1.085 413 I CA 1.489 62.740 61.300 -0.081 0.000 1.347 413 I CB -0.803 37.211 38.000 0.023 0.000 1.044 413 I HN 0.204 nan 8.210 nan 0.000 0.408 414 N N 1.129 119.808 118.700 -0.035 0.000 2.094 414 N HA -0.178 4.559 4.740 -0.005 0.000 0.191 414 N C 1.882 177.390 175.510 -0.004 0.000 1.023 414 N CA 1.805 54.849 53.050 -0.011 0.000 0.857 414 N CB -0.293 38.194 38.487 0.001 0.000 1.013 414 N HN 0.406 nan 8.380 nan 0.000 0.426 415 A N 1.053 123.865 122.820 -0.013 0.000 1.873 415 A HA -0.072 4.245 4.320 -0.005 0.000 0.215 415 A C 2.272 179.864 177.584 0.014 0.000 1.186 415 A CA 0.816 52.873 52.037 0.033 0.000 0.616 415 A CB -0.750 18.325 19.000 0.125 0.000 0.823 415 A HN 0.216 nan 8.150 nan 0.000 0.442 416 L N 0.306 121.416 121.223 -0.189 0.000 2.013 416 L HA -0.216 4.121 4.340 -0.005 0.000 0.212 416 L C 2.355 179.321 176.870 0.159 0.000 1.073 416 L CA 2.763 57.544 54.840 -0.099 0.000 0.753 416 L CB -0.622 41.219 42.059 -0.363 0.000 0.890 416 L HN 0.508 nan 8.230 nan 0.000 0.432 417 K N -0.945 119.505 120.400 0.082 0.000 2.034 417 K HA -0.249 4.068 4.320 -0.005 0.000 0.214 417 K C 2.030 178.699 176.600 0.115 0.000 1.051 417 K CA 2.290 58.635 56.287 0.096 0.000 0.931 417 K CB -0.290 32.238 32.500 0.045 0.000 0.715 417 K HN 0.288 nan 8.250 nan 0.000 0.446 418 L N -0.251 121.041 121.223 0.115 0.000 2.093 418 L HA -0.117 4.220 4.340 -0.005 0.000 0.208 418 L C 2.167 179.138 176.870 0.168 0.000 1.085 418 L CA 1.475 56.382 54.840 0.112 0.000 0.755 418 L CB -0.859 41.260 42.059 0.101 0.000 0.904 418 L HN 0.410 nan 8.230 nan 0.000 0.435 419 W N 0.516 121.832 121.300 0.026 0.000 2.332 419 W HA -0.221 4.436 4.660 -0.004 0.000 0.321 419 W C 2.341 178.883 176.519 0.037 0.000 1.219 419 W CA 1.711 59.082 57.345 0.043 0.000 1.277 419 W CB -0.404 29.094 29.460 0.063 0.000 1.161 419 W HN 0.009 nan 8.180 nan 0.000 0.476 420 L N 0.694 122.058 121.223 0.235 0.000 2.129 420 L HA -0.269 4.068 4.340 -0.005 0.000 0.212 420 L C 2.424 179.244 176.870 -0.083 0.000 1.087 420 L CA 1.586 56.434 54.840 0.013 0.000 0.757 420 L CB -0.907 41.260 42.059 0.180 0.000 0.896 420 L HN 0.006 nan 8.230 nan 0.000 0.434 421 K N 0.056 120.440 120.400 -0.026 0.000 2.288 421 K HA 0.009 4.326 4.320 -0.005 0.000 0.201 421 K C 1.268 177.810 176.600 -0.096 0.000 1.048 421 K CA 0.761 57.018 56.287 -0.050 0.000 0.956 421 K CB -0.064 32.427 32.500 -0.014 0.000 0.746 421 K HN 0.443 nan 8.250 nan 0.000 0.461 422 G N 2.279 111.002 108.800 -0.127 0.000 2.198 422 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.257 422 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.257 422 G C -0.028 174.806 174.900 -0.109 0.000 1.042 422 G CA -0.160 44.843 45.100 -0.161 0.000 0.791 422 G HN 0.203 nan 8.290 nan 0.000 0.502 423 I N 1.667 122.203 120.570 -0.055 0.000 2.581 423 I HA 0.207 4.374 4.170 -0.005 0.000 0.285 423 I C -1.385 174.708 176.117 -0.040 0.000 1.129 423 I CA -1.516 59.754 61.300 -0.050 0.000 1.397 423 I CB 0.437 38.433 38.000 -0.007 0.000 1.399 423 I HN -0.061 nan 8.210 nan 0.000 0.537 424 P HA -0.196 nan 4.420 nan 0.000 0.261 424 P C 0.043 177.392 177.300 0.081 0.000 1.140 424 P CA 0.658 63.712 63.100 -0.076 0.000 0.757 424 P CB 0.174 31.747 31.700 -0.210 0.000 0.735 425 K N 0.791 121.278 120.400 0.144 0.000 3.472 425 K HA -0.232 4.085 4.320 -0.005 0.000 0.315 425 K C 0.174 176.857 176.600 0.137 0.000 1.320 425 K CA 1.272 57.651 56.287 0.154 0.000 0.962 425 K CB -1.205 31.387 32.500 0.153 0.000 1.251 425 K HN 0.568 nan 8.250 nan 0.000 0.443 426 K N -0.238 120.243 120.400 0.134 0.000 2.665 426 K HA 0.079 4.396 4.320 -0.005 0.000 0.194 426 K C 0.351 177.089 176.600 0.229 0.000 1.135 426 K CA -0.009 56.375 56.287 0.163 0.000 1.089 426 K CB 0.351 32.925 32.500 0.123 0.000 0.817 426 K HN 0.107 nan 8.250 nan 0.000 0.506 427 N N 0.682 119.501 118.700 0.199 0.000 2.280 427 N HA -0.003 4.734 4.740 -0.005 0.000 0.192 427 N C -0.938 174.778 175.510 0.343 0.000 1.109 427 N CA -0.035 53.108 53.050 0.154 0.000 0.855 427 N CB 0.529 39.036 38.487 0.034 0.000 0.974 427 N HN 0.181 nan 8.380 nan 0.000 0.482 428 C N 1.059 120.611 119.300 0.420 0.000 2.446 428 C HA 0.569 5.026 4.460 -0.005 0.000 0.329 428 C C -0.952 174.240 174.990 0.336 0.000 1.166 428 C CA -1.059 58.216 59.018 0.428 0.000 1.341 428 C CB -0.714 27.194 27.740 0.279 0.000 1.970 428 C HN 0.230 nan 8.230 nan 0.000 0.452 429 L N 5.245 126.635 121.223 0.278 0.000 2.331 429 L HA 0.856 5.193 4.340 -0.005 0.000 0.275 429 L C 0.312 177.292 176.870 0.183 0.000 1.022 429 L CA -0.347 54.571 54.840 0.129 0.000 0.812 429 L CB 1.694 43.710 42.059 -0.072 0.000 1.257 429 L HN 0.811 nan 8.230 nan 0.000 0.435 430 A N 2.311 125.196 122.820 0.108 0.000 2.374 430 A HA 0.765 5.082 4.320 -0.005 0.000 0.305 430 A C -1.344 176.214 177.584 -0.042 0.000 1.053 430 A CA -0.329 51.810 52.037 0.170 0.000 0.726 430 A CB 0.803 19.939 19.000 0.227 0.000 1.229 430 A HN 0.530 nan 8.150 nan 0.000 0.431 431 F N 2.854 122.789 119.950 -0.027 0.000 2.347 431 F HA 0.515 5.039 4.527 -0.006 0.000 0.366 431 F C 0.072 175.821 175.800 -0.084 0.000 1.107 431 F CA -0.233 57.652 58.000 -0.192 0.000 1.058 431 F CB 1.240 39.902 39.000 -0.564 0.000 1.236 431 F HN 0.361 nan 8.300 nan 0.000 0.456 432 I N 2.229 122.863 120.570 0.106 0.000 2.607 432 I HA 0.925 5.092 4.170 -0.005 0.000 0.305 432 I C 0.370 176.573 176.117 0.143 0.000 0.995 432 I CA -0.721 60.655 61.300 0.127 0.000 1.148 432 I CB 2.004 40.072 38.000 0.113 0.000 1.323 432 I HN 0.674 nan 8.210 nan 0.000 0.461 433 G N 4.036 112.912 108.800 0.128 0.000 2.328 433 G HA2 0.306 4.263 3.960 -0.005 0.000 0.299 433 G HA3 0.306 4.263 3.960 -0.005 0.000 0.299 433 G C -3.377 171.587 174.900 0.107 0.000 1.435 433 G CA -0.827 44.355 45.100 0.136 0.000 0.865 433 G HN 0.262 nan 8.290 nan 0.000 0.601 434 P HA 0.264 nan 4.420 nan 0.000 0.269 434 P C -2.207 175.142 177.300 0.082 0.000 1.215 434 P CA -0.848 62.297 63.100 0.076 0.000 0.780 434 P CB 0.262 32.001 31.700 0.065 0.000 0.898 435 P HA -0.123 nan 4.420 nan 0.000 0.267 435 P C -0.137 177.206 177.300 0.072 0.000 1.200 435 P CA 0.602 63.740 63.100 0.063 0.000 0.772 435 P CB 0.172 31.901 31.700 0.049 0.000 0.855 436 N N -0.488 118.256 118.700 0.074 0.000 2.869 436 N HA -0.099 4.638 4.740 -0.005 0.000 0.249 436 N C 0.367 175.948 175.510 0.118 0.000 1.104 436 N CA 1.406 54.505 53.050 0.082 0.000 0.760 436 N CB -2.003 36.526 38.487 0.071 0.000 1.108 436 N HN 0.669 nan 8.380 nan 0.000 0.555 437 T N -3.459 111.186 114.554 0.152 0.000 3.176 437 T HA 0.470 4.817 4.350 -0.005 0.000 0.263 437 T C 1.184 176.095 174.700 0.352 0.000 1.021 437 T CA 0.728 62.961 62.100 0.222 0.000 0.905 437 T CB 0.557 69.564 68.868 0.232 0.000 1.057 437 T HN 0.650 nan 8.240 nan 0.000 0.558 438 G N 1.775 110.726 108.800 0.252 0.000 2.147 438 G HA2 -0.313 3.644 3.960 -0.005 0.000 0.244 438 G HA3 -0.313 3.644 3.960 -0.005 0.000 0.244 438 G C 0.730 175.746 174.900 0.192 0.000 1.005 438 G CA 0.602 45.840 45.100 0.229 0.000 0.713 438 G HN 0.580 nan 8.290 nan 0.000 0.515 439 K N 0.246 120.703 120.400 0.095 0.000 1.973 439 K HA 0.033 4.350 4.320 -0.005 0.000 0.210 439 K C 2.727 179.195 176.600 -0.220 0.000 1.045 439 K CA 1.580 57.781 56.287 -0.145 0.000 0.937 439 K CB -0.340 32.108 32.500 -0.088 0.000 0.721 439 K HN 0.277 nan 8.250 nan 0.000 0.438 440 S N 1.238 116.866 115.700 -0.120 0.000 2.400 440 S HA -0.172 4.295 4.470 -0.005 0.000 0.232 440 S C 1.744 176.265 174.600 -0.132 0.000 1.025 440 S CA 1.110 59.242 58.200 -0.114 0.000 0.993 440 S CB -0.198 62.969 63.200 -0.054 0.000 0.808 440 S HN 0.269 nan 8.310 nan 0.000 0.478 441 M N 1.743 121.264 119.600 -0.131 0.000 2.255 441 M HA -0.149 4.328 4.480 -0.005 0.000 0.260 441 M C 2.103 178.277 176.300 -0.210 0.000 1.069 441 M CA 1.815 57.015 55.300 -0.166 0.000 1.089 441 M CB -1.149 31.319 32.600 -0.220 0.000 1.269 441 M HN 0.370 nan 8.290 nan 0.000 0.434 442 L N 0.803 121.843 121.223 -0.306 0.000 1.944 442 L HA -0.248 4.089 4.340 -0.005 0.000 0.218 442 L C 2.685 179.412 176.870 -0.238 0.000 1.075 442 L CA 2.426 57.086 54.840 -0.300 0.000 0.767 442 L CB -1.378 40.453 42.059 -0.380 0.000 0.890 442 L HN 0.598 nan 8.230 nan 0.000 0.434 443 C N -0.172 118.869 119.300 -0.431 0.000 2.349 443 C HA -0.276 4.181 4.460 -0.005 0.000 0.274 443 C C 2.538 177.427 174.990 -0.169 0.000 1.178 443 C CA 1.629 60.419 59.018 -0.380 0.000 1.769 443 C CB -1.808 25.691 27.740 -0.401 0.000 2.047 443 C HN 0.717 nan 8.230 nan 0.000 0.448 444 N N 0.936 119.570 118.700 -0.110 0.000 2.061 444 N HA -0.162 4.575 4.740 -0.005 0.000 0.193 444 N C 1.973 177.502 175.510 0.032 0.000 1.030 444 N CA 2.185 55.223 53.050 -0.021 0.000 0.856 444 N CB -0.267 38.213 38.487 -0.012 0.000 1.023 444 N HN 0.742 nan 8.380 nan 0.000 0.424 445 S N 0.306 116.022 115.700 0.028 0.000 2.359 445 S HA -0.157 4.310 4.470 -0.005 0.000 0.224 445 S C 1.935 176.581 174.600 0.075 0.000 1.035 445 S CA 0.966 59.242 58.200 0.127 0.000 1.018 445 S CB -0.716 62.624 63.200 0.233 0.000 0.876 445 S HN 0.299 nan 8.310 nan 0.000 0.448 446 L N 1.115 122.252 121.223 -0.143 0.000 2.046 446 L HA 0.075 4.412 4.340 -0.005 0.000 0.208 446 L C 2.318 179.082 176.870 -0.177 0.000 1.077 446 L CA 1.481 55.935 54.840 -0.644 0.000 0.747 446 L CB -0.625 40.977 42.059 -0.762 0.000 0.896 446 L HN 0.281 nan 8.230 nan 0.000 0.432 447 I N -0.541 120.009 120.570 -0.033 0.000 2.179 447 I HA -0.304 3.863 4.170 -0.005 0.000 0.242 447 I C 2.579 178.748 176.117 0.087 0.000 1.088 447 I CA 1.586 62.921 61.300 0.059 0.000 1.357 447 I CB -1.386 36.652 38.000 0.063 0.000 1.051 447 I HN 0.507 nan 8.210 nan 0.000 0.409 448 H N 0.380 119.467 119.070 0.028 0.000 2.422 448 H HA -0.264 4.289 4.556 -0.005 0.000 0.298 448 H C 2.125 177.502 175.328 0.083 0.000 1.098 448 H CA 1.862 57.942 56.048 0.054 0.000 1.315 448 H CB -0.295 29.510 29.762 0.071 0.000 1.382 448 H HN 0.320 nan 8.280 nan 0.000 0.523 449 F N 0.659 120.708 119.950 0.165 0.000 2.187 449 F HA -0.006 4.518 4.527 -0.005 0.000 0.295 449 F C 2.226 178.042 175.800 0.025 0.000 1.091 449 F CA 0.643 58.724 58.000 0.135 0.000 1.308 449 F CB -0.554 38.512 39.000 0.109 0.000 1.030 449 F HN 0.054 nan 8.300 nan 0.000 0.487 450 L N 0.356 121.502 121.223 -0.127 0.000 2.291 450 L HA 0.105 4.442 4.340 -0.005 0.000 0.214 450 L C 1.690 178.526 176.870 -0.056 0.000 1.120 450 L CA 0.915 55.665 54.840 -0.150 0.000 0.799 450 L CB -1.030 41.090 42.059 0.102 0.000 0.925 450 L HN 0.472 nan 8.230 nan 0.000 0.446 451 G N 0.039 108.790 108.800 -0.081 0.000 2.182 451 G HA2 -0.204 3.753 3.960 -0.005 0.000 0.248 451 G HA3 -0.204 3.753 3.960 -0.005 0.000 0.248 451 G C 0.448 175.345 174.900 -0.004 0.000 1.042 451 G CA -0.028 45.026 45.100 -0.077 0.000 0.775 451 G HN 0.523 nan 8.290 nan 0.000 0.501 452 G N -0.407 108.398 108.800 0.009 0.000 2.547 452 G HA2 0.760 4.717 3.960 -0.005 0.000 0.291 452 G HA3 0.760 4.717 3.960 -0.005 0.000 0.291 452 G C 0.583 175.482 174.900 -0.001 0.000 1.211 452 G CA 0.698 45.800 45.100 0.004 0.000 0.950 452 G HN 1.590 nan 8.290 nan 0.000 0.504 453 S N -1.824 113.875 115.700 -0.001 0.000 2.713 453 S HA 0.703 5.170 4.470 -0.005 0.000 0.283 453 S C -0.528 174.092 174.600 0.034 0.000 1.161 453 S CA -0.699 57.506 58.200 0.008 0.000 0.999 453 S CB 1.837 65.036 63.200 -0.002 0.000 1.039 453 S HN 0.534 nan 8.310 nan 0.000 0.548 454 V N 1.464 121.406 119.914 0.046 0.000 2.628 454 V HA 0.468 4.585 4.120 -0.005 0.000 0.306 454 V C -0.497 175.658 176.094 0.101 0.000 1.045 454 V CA -0.830 61.515 62.300 0.074 0.000 0.905 454 V CB 1.407 33.272 31.823 0.069 0.000 0.997 454 V HN 0.827 nan 8.190 nan 0.000 0.436 455 L N 2.697 124.011 121.223 0.151 0.000 2.322 455 L HA 0.571 4.908 4.340 -0.005 0.000 0.279 455 L C 0.172 177.253 176.870 0.351 0.000 1.036 455 L CA -0.237 54.752 54.840 0.249 0.000 0.807 455 L CB 1.806 43.996 42.059 0.218 0.000 1.226 455 L HN 0.522 nan 8.230 nan 0.000 0.433 456 S N 1.578 117.508 115.700 0.383 0.000 2.448 456 S HA 0.227 4.694 4.470 -0.005 0.000 0.320 456 S C 0.476 175.165 174.600 0.149 0.000 1.071 456 S CA -0.532 57.813 58.200 0.243 0.000 1.113 456 S CB 0.506 63.781 63.200 0.125 0.000 0.972 456 S HN 0.518 nan 8.310 nan 0.000 0.465 457 F N 3.640 123.540 119.950 -0.084 0.000 2.494 457 F HA -0.053 4.471 4.527 -0.006 0.000 0.298 457 F C 2.005 177.619 175.800 -0.310 0.000 1.106 457 F CA 0.789 58.509 58.000 -0.465 0.000 1.452 457 F CB -0.108 38.700 39.000 -0.320 0.000 1.085 457 F HN 0.705 nan 8.300 nan 0.000 0.569 458 A N -0.365 122.356 122.820 -0.165 0.000 2.216 458 A HA -0.106 4.211 4.320 -0.005 0.000 0.214 458 A C 1.688 179.077 177.584 -0.324 0.000 1.160 458 A CA 1.425 53.357 52.037 -0.175 0.000 0.725 458 A CB -0.525 18.436 19.000 -0.065 0.000 0.784 458 A HN 0.484 nan 8.150 nan 0.000 0.472 459 N N -0.869 117.563 118.700 -0.447 0.000 2.171 459 N HA -0.025 4.712 4.740 -0.005 0.000 0.212 459 N C 1.098 176.133 175.510 -0.791 0.000 1.184 459 N CA 0.450 53.238 53.050 -0.437 0.000 0.888 459 N CB -0.214 38.193 38.487 -0.133 0.000 1.038 459 N HN 0.831 nan 8.380 nan 0.000 0.517 460 H N 1.585 119.765 119.070 -1.483 0.000 2.538 460 H HA -0.028 4.525 4.556 -0.006 0.000 0.294 460 H C 0.611 175.444 175.328 -0.825 0.000 1.083 460 H CA 0.859 55.709 56.048 -1.998 0.000 1.233 460 H CB -0.069 28.058 29.762 -2.726 0.000 1.360 460 H HN 0.106 nan 8.280 nan 0.000 0.571 461 K N 0.812 120.489 120.400 -1.206 0.000 2.555 461 K HA 0.018 4.335 4.320 -0.005 0.000 0.193 461 K C 0.387 176.843 176.600 -0.240 0.000 1.032 461 K CA 0.452 56.357 56.287 -0.636 0.000 1.004 461 K CB 0.289 32.462 32.500 -0.547 0.000 0.804 461 K HN 0.101 nan 8.250 nan 0.000 0.496 462 S N 1.037 116.633 115.700 -0.173 0.000 2.789 462 S HA 0.074 4.541 4.470 -0.005 0.000 0.286 462 S C 0.818 175.474 174.600 0.093 0.000 1.153 462 S CA -0.882 57.322 58.200 0.008 0.000 1.084 462 S CB 0.431 63.647 63.200 0.026 0.000 1.036 462 S HN 0.382 nan 8.310 nan 0.000 0.484 463 H N 3.792 122.862 119.070 -0.000 0.000 2.538 463 H HA -0.118 4.437 4.556 -0.003 0.000 0.294 463 H C 0.583 175.907 175.328 -0.007 0.000 1.083 463 H CA 1.126 57.193 56.048 0.031 0.000 1.233 463 H CB -0.525 29.125 29.762 -0.186 0.000 1.360 463 H HN 0.648 nan 8.280 nan 0.000 0.571 464 F N 1.327 121.099 119.950 -0.297 0.000 2.771 464 F HA -0.034 4.491 4.527 -0.003 0.000 0.299 464 F C 2.026 177.811 175.800 -0.024 0.000 1.177 464 F CA 0.041 57.905 58.000 -0.226 0.000 1.450 464 F CB -0.418 38.420 39.000 -0.270 0.000 1.114 464 F HN 0.409 nan 8.300 nan 0.000 0.587 465 W N -0.368 120.936 121.300 0.007 0.000 2.937 465 W HA 0.065 4.722 4.660 -0.006 0.000 0.245 465 W C 0.463 176.994 176.519 0.019 0.000 1.306 465 W CA 0.478 57.817 57.345 -0.009 0.000 1.470 465 W CB -1.108 28.308 29.460 -0.074 0.000 1.132 465 W HN 0.119 nan 8.180 nan 0.000 0.675 466 L N 1.365 122.356 121.223 -0.387 0.000 2.607 466 L HA 0.230 4.567 4.340 -0.005 0.000 0.228 466 L C 2.725 179.495 176.870 -0.167 0.000 1.123 466 L CA 0.427 54.995 54.840 -0.453 0.000 0.890 466 L CB -0.712 41.056 42.059 -0.486 0.000 1.103 466 L HN -0.103 nan 8.230 nan 0.000 0.468 467 A N 0.591 123.386 122.820 -0.041 0.000 1.958 467 A HA -0.270 4.047 4.320 -0.005 0.000 0.221 467 A C 2.473 180.046 177.584 -0.019 0.000 1.178 467 A CA 2.445 54.493 52.037 0.019 0.000 0.642 467 A CB -0.563 18.479 19.000 0.070 0.000 0.816 467 A HN 0.459 nan 8.150 nan 0.000 0.453 468 S N 0.211 115.888 115.700 -0.038 0.000 2.383 468 S HA -0.154 4.313 4.470 -0.005 0.000 0.229 468 S C 1.727 176.296 174.600 -0.053 0.000 1.030 468 S CA 1.467 59.645 58.200 -0.038 0.000 1.002 468 S CB -0.600 62.581 63.200 -0.031 0.000 0.829 468 S HN 0.545 nan 8.310 nan 0.000 0.467 469 L N 1.262 122.438 121.223 -0.077 0.000 2.089 469 L HA -0.185 4.152 4.340 -0.005 0.000 0.213 469 L C 2.523 179.355 176.870 -0.063 0.000 1.079 469 L CA 1.261 56.055 54.840 -0.078 0.000 0.758 469 L CB -0.764 41.238 42.059 -0.094 0.000 0.891 469 L HN 0.379 nan 8.230 nan 0.000 0.433 470 A N -1.372 121.421 122.820 -0.045 0.000 2.258 470 A HA -0.091 4.226 4.320 -0.005 0.000 0.206 470 A C 1.053 178.617 177.584 -0.033 0.000 1.222 470 A CA 1.392 53.410 52.037 -0.031 0.000 0.822 470 A CB -0.402 18.593 19.000 -0.007 0.000 0.804 470 A HN 0.423 nan 8.150 nan 0.000 0.483 471 D N -2.062 118.310 120.400 -0.047 0.000 3.081 471 D HA 0.087 4.724 4.640 -0.005 0.000 0.243 471 D C 1.098 177.347 176.300 -0.086 0.000 1.388 471 D CA 1.209 55.180 54.000 -0.048 0.000 1.245 471 D CB -0.049 40.735 40.800 -0.026 0.000 1.319 471 D HN 0.342 nan 8.370 nan 0.000 0.377 472 T N -0.731 113.769 114.554 -0.090 0.000 2.734 472 T HA 0.173 4.520 4.350 -0.005 0.000 0.314 472 T C 0.914 175.491 174.700 -0.206 0.000 1.057 472 T CA -0.176 61.846 62.100 -0.129 0.000 1.047 472 T CB 0.877 69.694 68.868 -0.086 0.000 0.991 472 T HN -0.122 nan 8.240 nan 0.000 0.540 473 R N 0.395 120.712 120.500 -0.304 0.000 2.362 473 R HA 0.521 4.858 4.340 -0.005 0.000 0.227 473 R C 0.291 176.410 176.300 -0.301 0.000 0.905 473 R CA 0.200 56.066 56.100 -0.390 0.000 1.067 473 R CB -0.209 29.663 30.300 -0.712 0.000 1.078 473 R HN 0.845 nan 8.270 nan 0.000 0.516 474 A N 0.405 123.114 122.820 -0.185 0.000 2.500 474 A HA 0.695 5.012 4.320 -0.005 0.000 0.288 474 A C -1.184 176.403 177.584 0.005 0.000 1.045 474 A CA -0.419 51.551 52.037 -0.112 0.000 0.830 474 A CB 1.070 20.041 19.000 -0.049 0.000 1.337 474 A HN 0.130 nan 8.150 nan 0.000 0.400 475 A N 2.349 125.193 122.820 0.040 0.000 2.311 475 A HA 0.920 5.237 4.320 -0.005 0.000 0.334 475 A C -0.722 176.948 177.584 0.142 0.000 1.139 475 A CA -0.646 51.433 52.037 0.071 0.000 0.830 475 A CB 1.300 20.322 19.000 0.037 0.000 1.234 475 A HN 1.929 nan 8.150 nan 0.000 0.483 476 L N 1.974 123.270 121.223 0.121 0.000 2.476 476 L HA 0.582 4.919 4.340 -0.005 0.000 0.269 476 L C -1.795 175.145 176.870 0.116 0.000 0.965 476 L CA -0.386 54.526 54.840 0.120 0.000 0.845 476 L CB 1.491 43.600 42.059 0.084 0.000 1.259 476 L HN 0.404 nan 8.230 nan 0.000 0.403 477 V N 4.321 124.303 119.914 0.113 0.000 2.318 477 V HA 0.243 4.360 4.120 -0.005 0.000 0.271 477 V C -0.227 175.885 176.094 0.030 0.000 1.030 477 V CA -0.374 62.003 62.300 0.128 0.000 0.844 477 V CB 1.228 33.150 31.823 0.165 0.000 1.015 477 V HN 0.740 nan 8.190 nan 0.000 0.460 478 D N 4.160 124.585 120.400 0.041 0.000 2.249 478 D HA 0.225 4.862 4.640 -0.005 0.000 0.246 478 D C 0.164 176.453 176.300 -0.017 0.000 1.114 478 D CA 0.235 54.236 54.000 0.002 0.000 0.854 478 D CB 0.514 41.321 40.800 0.012 0.000 1.132 478 D HN 0.614 nan 8.370 nan 0.000 0.461 479 D N 2.277 122.650 120.400 -0.045 0.000 2.990 479 D HA -0.158 4.479 4.640 -0.005 0.000 0.245 479 D C -0.978 175.243 176.300 -0.132 0.000 1.120 479 D CA 0.487 54.453 54.000 -0.057 0.000 0.838 479 D CB -0.626 40.161 40.800 -0.023 0.000 1.000 479 D HN 0.475 nan 8.370 nan 0.000 0.420 480 A N 1.599 124.271 122.820 -0.247 0.000 2.409 480 A HA 0.542 4.859 4.320 -0.005 0.000 0.262 480 A C 1.083 178.429 177.584 -0.396 0.000 1.113 480 A CA 0.531 52.267 52.037 -0.501 0.000 0.790 480 A CB 0.763 19.139 19.000 -1.040 0.000 1.046 480 A HN 0.396 nan 8.150 nan 0.000 0.496 481 T N -0.479 113.835 114.554 -0.400 0.000 2.893 481 T HA 0.381 4.728 4.350 -0.005 0.000 0.279 481 T C 1.069 175.685 174.700 -0.140 0.000 0.991 481 T CA -0.255 61.715 62.100 -0.217 0.000 0.950 481 T CB 0.330 69.119 68.868 -0.132 0.000 1.223 481 T HN 0.585 nan 8.240 nan 0.000 0.585 482 H N 0.215 119.357 119.070 0.120 0.000 2.293 482 H HA 0.007 4.559 4.556 -0.006 0.000 0.300 482 H C 2.611 178.026 175.328 0.145 0.000 1.082 482 H CA 2.099 58.309 56.048 0.270 0.000 1.308 482 H CB -0.888 29.025 29.762 0.252 0.000 1.375 482 H HN 0.787 nan 8.280 nan 0.000 0.495 483 A N 0.252 123.169 122.820 0.162 0.000 1.986 483 A HA -0.214 4.103 4.320 -0.005 0.000 0.220 483 A C 2.864 180.323 177.584 -0.209 0.000 1.171 483 A CA 1.611 53.694 52.037 0.077 0.000 0.640 483 A CB -1.289 17.793 19.000 0.137 0.000 0.811 483 A HN 0.548 nan 8.150 nan 0.000 0.451 484 C N -1.955 116.919 119.300 -0.711 0.000 2.473 484 C HA -0.112 4.345 4.460 -0.005 0.000 0.279 484 C C 2.395 177.249 174.990 -0.226 0.000 1.250 484 C CA 1.030 59.311 59.018 -1.228 0.000 1.713 484 C CB -1.623 25.365 27.740 -1.254 0.000 2.066 484 C HN 0.784 nan 8.230 nan 0.000 0.474 485 W N 0.597 121.812 121.300 -0.141 0.000 2.321 485 W HA -0.192 4.464 4.660 -0.007 0.000 0.306 485 W C 2.822 179.259 176.519 -0.137 0.000 1.217 485 W CA 1.686 58.887 57.345 -0.240 0.000 1.257 485 W CB -0.447 28.514 29.460 -0.832 0.000 1.145 485 W HN 0.343 nan 8.180 nan 0.000 0.509 486 R N -0.390 120.242 120.500 0.221 0.000 2.080 486 R HA -0.276 4.061 4.340 -0.005 0.000 0.236 486 R C 2.236 178.645 176.300 0.181 0.000 1.137 486 R CA 2.057 58.306 56.100 0.248 0.000 0.943 486 R CB -1.168 29.290 30.300 0.263 0.000 0.846 486 R HN 0.281 nan 8.270 nan 0.000 0.431 487 Y N 0.186 120.542 120.300 0.093 0.000 2.165 487 Y HA -0.262 4.286 4.550 -0.003 0.000 0.286 487 Y C 1.651 177.593 175.900 0.070 0.000 1.155 487 Y CA 1.982 60.132 58.100 0.083 0.000 1.164 487 Y CB -0.319 38.295 38.460 0.257 0.000 0.978 487 Y HN 0.058 nan 8.280 nan 0.000 0.513 488 F N 0.459 120.573 119.950 0.274 0.000 2.084 488 F HA -0.216 4.308 4.527 -0.005 0.000 0.296 488 F C 2.657 178.520 175.800 0.105 0.000 1.111 488 F CA 2.118 60.250 58.000 0.221 0.000 1.224 488 F CB -0.844 38.305 39.000 0.249 0.000 0.991 488 F HN 0.137 nan 8.300 nan 0.000 0.471 489 D N -0.542 120.032 120.400 0.290 0.000 2.221 489 D HA -0.156 4.481 4.640 -0.005 0.000 0.204 489 D C 1.757 178.092 176.300 0.057 0.000 0.982 489 D CA 1.757 55.862 54.000 0.176 0.000 0.857 489 D CB 0.033 40.944 40.800 0.185 0.000 0.934 489 D HN 0.266 nan 8.370 nan 0.000 0.475 490 T N -1.320 113.177 114.554 -0.094 0.000 2.901 490 T HA 0.001 4.348 4.350 -0.005 0.000 0.252 490 T C 1.512 176.005 174.700 -0.346 0.000 1.035 490 T CA 0.807 62.715 62.100 -0.319 0.000 1.142 490 T CB -0.155 68.320 68.868 -0.654 0.000 0.869 490 T HN 0.307 nan 8.240 nan 0.000 0.442 491 Y N -0.460 119.709 120.300 -0.218 0.000 2.539 491 Y HA 0.342 4.888 4.550 -0.007 0.000 0.284 491 Y C 0.966 176.781 175.900 -0.142 0.000 1.134 491 Y CA -0.427 57.523 58.100 -0.249 0.000 1.251 491 Y CB 0.381 38.539 38.460 -0.504 0.000 1.260 491 Y HN -0.022 nan 8.280 nan 0.000 0.528 492 L N 1.372 122.623 121.223 0.048 0.000 2.862 492 L HA 0.161 4.498 4.340 -0.005 0.000 0.240 492 L C 1.462 178.448 176.870 0.193 0.000 1.283 492 L CA 0.477 55.389 54.840 0.119 0.000 1.117 492 L CB -0.906 41.221 42.059 0.114 0.000 1.444 492 L HN 0.140 nan 8.230 nan 0.000 0.456 493 R N -0.349 120.231 120.500 0.132 0.000 2.066 493 R HA -0.119 4.217 4.340 -0.005 0.000 0.232 493 R C 1.734 178.106 176.300 0.120 0.000 1.131 493 R CA 1.629 57.805 56.100 0.128 0.000 0.955 493 R CB -0.199 30.137 30.300 0.059 0.000 0.851 493 R HN 0.534 nan 8.270 nan 0.000 0.432 494 N N 0.681 119.428 118.700 0.077 0.000 2.037 494 N HA -0.245 4.492 4.740 -0.005 0.000 0.196 494 N C 1.899 177.505 175.510 0.160 0.000 1.034 494 N CA 1.463 54.562 53.050 0.081 0.000 0.861 494 N CB -0.252 38.264 38.487 0.048 0.000 1.039 494 N HN 0.224 nan 8.380 nan 0.000 0.427 495 A N 1.312 124.218 122.820 0.143 0.000 1.883 495 A HA -0.122 4.195 4.320 -0.005 0.000 0.217 495 A C 2.177 179.873 177.584 0.186 0.000 1.186 495 A CA 1.218 53.344 52.037 0.148 0.000 0.624 495 A CB -0.848 18.231 19.000 0.132 0.000 0.822 495 A HN 0.216 nan 8.150 nan 0.000 0.444 496 L N -0.603 120.762 121.223 0.238 0.000 2.191 496 L HA -0.153 4.183 4.340 -0.005 0.000 0.212 496 L C 1.513 178.506 176.870 0.205 0.000 1.103 496 L CA 1.139 56.123 54.840 0.240 0.000 0.769 496 L CB -0.573 41.647 42.059 0.268 0.000 0.908 496 L HN 0.293 nan 8.230 nan 0.000 0.438 497 D N 0.261 120.794 120.400 0.221 0.000 2.347 497 D HA -0.003 4.634 4.640 -0.005 0.000 0.215 497 D C 1.582 178.021 176.300 0.231 0.000 0.976 497 D CA 1.047 55.212 54.000 0.276 0.000 0.884 497 D CB 0.128 41.157 40.800 0.381 0.000 0.915 497 D HN 0.367 nan 8.370 nan 0.000 0.526 498 G N 0.443 109.336 108.800 0.154 0.000 2.198 498 G HA2 -0.314 3.642 3.960 -0.005 0.000 0.260 498 G HA3 -0.314 3.642 3.960 -0.005 0.000 0.260 498 G C -0.095 174.775 174.900 -0.049 0.000 1.025 498 G CA 0.059 45.172 45.100 0.022 0.000 0.769 498 G HN 0.321 nan 8.290 nan 0.000 0.507 499 Y N 0.673 120.977 120.300 0.006 0.000 2.374 499 Y HA 0.519 5.067 4.550 -0.004 0.000 0.322 499 Y C -1.290 174.605 175.900 -0.009 0.000 1.275 499 Y CA -1.884 56.216 58.100 -0.000 0.000 1.307 499 Y CB 1.283 39.748 38.460 0.007 0.000 1.282 499 Y HN 0.037 nan 8.280 nan 0.000 0.509 500 P HA 0.108 nan 4.420 nan 0.000 0.269 500 P C -1.020 176.325 177.300 0.075 0.000 1.209 500 P CA 0.174 63.313 63.100 0.066 0.000 0.776 500 P CB 1.363 33.092 31.700 0.049 0.000 0.876 501 V N -1.412 118.524 119.914 0.038 0.000 3.202 501 V HA 0.653 4.769 4.120 -0.005 0.000 0.306 501 V C -0.611 175.488 176.094 0.008 0.000 1.283 501 V CA -1.023 61.292 62.300 0.026 0.000 1.065 501 V CB 1.542 33.380 31.823 0.026 0.000 1.079 501 V HN 0.560 nan 8.190 nan 0.000 0.448 502 S N 1.529 117.229 115.700 -0.000 0.000 2.480 502 S HA 0.761 5.228 4.470 -0.005 0.000 0.286 502 S C -0.686 173.910 174.600 -0.007 0.000 1.180 502 S CA -0.605 57.592 58.200 -0.004 0.000 1.075 502 S CB 0.222 63.415 63.200 -0.012 0.000 0.996 502 S HN 0.650 nan 8.310 nan 0.000 0.487 503 I N 4.436 125.008 120.570 0.003 0.000 2.439 503 I HA 0.348 4.515 4.170 -0.005 0.000 0.285 503 I C 0.072 176.215 176.117 0.044 0.000 1.021 503 I CA -0.750 60.555 61.300 0.008 0.000 1.091 503 I CB 1.460 39.458 38.000 -0.003 0.000 1.242 503 I HN 0.619 nan 8.210 nan 0.000 0.439 504 D N 6.416 126.852 120.400 0.060 0.000 2.358 504 D HA 0.443 5.080 4.640 -0.005 0.000 0.244 504 D C -0.311 176.143 176.300 0.256 0.000 1.163 504 D CA -0.037 54.035 54.000 0.120 0.000 0.945 504 D CB 1.177 42.007 40.800 0.051 0.000 1.152 504 D HN 0.414 nan 8.370 nan 0.000 0.451 505 R N 1.479 122.218 120.500 0.399 0.000 2.564 505 R HA 0.251 4.588 4.340 -0.005 0.000 0.284 505 R C -0.429 176.003 176.300 0.220 0.000 1.031 505 R CA -0.864 55.425 56.100 0.316 0.000 0.904 505 R CB 1.765 32.140 30.300 0.126 0.000 1.199 505 R HN 0.279 nan 8.270 nan 0.000 0.443 506 K N 2.456 122.591 120.400 -0.443 0.000 2.473 506 K HA -0.128 4.189 4.320 -0.005 0.000 0.277 506 K C 0.137 176.600 176.600 -0.228 0.000 1.052 506 K CA 0.941 56.769 56.287 -0.765 0.000 1.114 506 K CB -0.115 31.759 32.500 -1.043 0.000 0.869 506 K HN 0.774 nan 8.250 nan 0.000 0.481 507 H N -0.383 118.663 119.070 -0.040 0.000 5.083 507 H HA -0.299 4.254 4.556 -0.006 0.000 0.082 507 H C 0.258 175.606 175.328 0.034 0.000 0.560 507 H CA 1.735 57.785 56.048 0.004 0.000 1.129 507 H CB -0.616 29.125 29.762 -0.035 0.000 0.554 507 H HN 0.552 nan 8.280 nan 0.000 0.676 508 K N 1.388 121.880 120.400 0.153 0.000 2.332 508 K HA 0.585 4.902 4.320 -0.005 0.000 0.246 508 K C 0.387 177.059 176.600 0.121 0.000 1.066 508 K CA 0.184 56.541 56.287 0.115 0.000 0.898 508 K CB 0.469 33.022 32.500 0.089 0.000 1.192 508 K HN 0.233 nan 8.250 nan 0.000 0.509 509 A N 0.284 123.160 122.820 0.095 0.000 2.295 509 A HA 0.561 4.878 4.320 -0.005 0.000 0.318 509 A C -0.495 177.139 177.584 0.084 0.000 1.134 509 A CA -0.582 51.506 52.037 0.085 0.000 0.827 509 A CB 0.845 19.881 19.000 0.060 0.000 1.136 509 A HN 0.678 nan 8.150 nan 0.000 0.493 510 A N 0.746 123.613 122.820 0.077 0.000 2.462 510 A HA 0.502 4.819 4.320 -0.005 0.000 0.243 510 A C -0.145 177.464 177.584 0.042 0.000 1.076 510 A CA -0.023 52.053 52.037 0.065 0.000 0.773 510 A CB -0.062 18.968 19.000 0.049 0.000 1.010 510 A HN 1.117 nan 8.150 nan 0.000 0.493 511 V N 3.270 123.205 119.914 0.035 0.000 2.409 511 V HA 0.266 4.383 4.120 -0.005 0.000 0.291 511 V C 0.192 176.293 176.094 0.010 0.000 1.020 511 V CA -0.427 61.885 62.300 0.021 0.000 0.848 511 V CB 1.280 33.114 31.823 0.019 0.000 0.990 511 V HN 1.001 nan 8.190 nan 0.000 0.430 512 Q N 4.116 123.920 119.800 0.007 0.000 2.307 512 Q HA 0.603 4.940 4.340 -0.005 0.000 0.259 512 Q C -1.097 174.903 176.000 -0.001 0.000 0.998 512 Q CA -0.100 55.706 55.803 0.004 0.000 0.923 512 Q CB 0.986 29.727 28.738 0.006 0.000 1.196 512 Q HN 0.669 nan 8.270 nan 0.000 0.416 513 I N 2.249 122.816 120.570 -0.004 0.000 2.882 513 I HA 0.215 4.382 4.170 -0.005 0.000 0.298 513 I C -1.595 174.512 176.117 -0.017 0.000 1.462 513 I CA -0.790 60.500 61.300 -0.015 0.000 1.000 513 I CB 1.993 39.977 38.000 -0.026 0.000 1.340 513 I HN 0.608 nan 8.210 nan 0.000 0.462 514 K N 5.073 125.455 120.400 -0.030 0.000 2.430 514 K HA 0.464 4.781 4.320 -0.005 0.000 0.280 514 K C -0.140 176.430 176.600 -0.050 0.000 1.063 514 K CA 0.244 56.507 56.287 -0.039 0.000 1.071 514 K CB 0.295 32.752 32.500 -0.072 0.000 0.899 514 K HN 0.758 nan 8.250 nan 0.000 0.473 515 A N 7.139 129.945 122.820 -0.023 0.000 2.566 515 A HA 0.136 4.453 4.320 -0.005 0.000 0.245 515 A C -2.005 175.536 177.584 -0.072 0.000 1.056 515 A CA -0.940 51.081 52.037 -0.026 0.000 0.757 515 A CB -0.301 18.714 19.000 0.025 0.000 0.979 515 A HN 0.652 nan 8.150 nan 0.000 0.508 516 P HA 0.282 nan 4.420 nan 0.000 0.274 516 P C -2.808 174.373 177.300 -0.200 0.000 1.256 516 P CA -1.801 61.193 63.100 -0.176 0.000 0.795 516 P CB -0.343 31.252 31.700 -0.175 0.000 1.038 517 P HA 0.171 nan 4.420 nan 0.000 0.267 517 P C -0.378 176.855 177.300 -0.112 0.000 1.205 517 P CA 0.676 63.403 63.100 -0.622 0.000 0.765 517 P CB 0.249 30.914 31.700 -1.726 0.000 0.828 518 L N 4.101 125.500 121.223 0.294 0.000 2.322 518 L HA 0.480 4.817 4.340 -0.005 0.000 0.279 518 L C -0.123 177.109 176.870 0.603 0.000 1.036 518 L CA -0.715 54.375 54.840 0.416 0.000 0.807 518 L CB 0.964 43.188 42.059 0.276 0.000 1.226 518 L HN 0.189 nan 8.230 nan 0.000 0.433 519 L N 3.745 125.204 121.223 0.393 0.000 2.365 519 L HA 0.701 5.038 4.340 -0.005 0.000 0.273 519 L C -1.089 175.867 176.870 0.143 0.000 1.000 519 L CA -0.790 54.196 54.840 0.244 0.000 0.819 519 L CB 2.312 44.453 42.059 0.136 0.000 1.284 519 L HN 0.273 nan 8.230 nan 0.000 0.418 520 V N 0.535 120.536 119.914 0.145 0.000 2.808 520 V HA 0.527 4.644 4.120 -0.005 0.000 0.308 520 V C -0.201 175.957 176.094 0.108 0.000 1.099 520 V CA -0.667 61.662 62.300 0.048 0.000 0.920 520 V CB 2.241 34.028 31.823 -0.061 0.000 1.014 520 V HN 0.849 nan 8.190 nan 0.000 0.425 521 T N 0.076 114.643 114.554 0.022 0.000 2.856 521 T HA 0.855 5.202 4.350 -0.005 0.000 0.283 521 T C -0.428 174.293 174.700 0.035 0.000 1.008 521 T CA -0.719 61.408 62.100 0.044 0.000 0.997 521 T CB 1.778 70.632 68.868 -0.022 0.000 0.992 521 T HN 0.952 nan 8.240 nan 0.000 0.454 522 S N 0.913 116.674 115.700 0.102 0.000 2.558 522 S HA 0.326 4.793 4.470 -0.005 0.000 0.277 522 S C -0.042 174.635 174.600 0.128 0.000 1.143 522 S CA -0.884 57.389 58.200 0.121 0.000 0.865 522 S CB 0.937 64.305 63.200 0.281 0.000 1.102 522 S HN 0.818 nan 8.310 nan 0.000 0.454 523 N N 1.885 120.638 118.700 0.089 0.000 2.467 523 N HA 0.183 4.920 4.740 -0.005 0.000 0.184 523 N C -0.052 175.506 175.510 0.081 0.000 1.106 523 N CA 0.453 53.548 53.050 0.074 0.000 0.892 523 N CB 0.114 38.629 38.487 0.047 0.000 0.969 523 N HN 0.483 nan 8.380 nan 0.000 0.454 524 I N 0.838 121.479 120.570 0.119 0.000 2.359 524 I HA 0.062 4.229 4.170 -0.005 0.000 0.294 524 I C -0.264 175.904 176.117 0.084 0.000 0.987 524 I CA -0.653 60.709 61.300 0.104 0.000 1.225 524 I CB 1.341 39.405 38.000 0.106 0.000 1.366 524 I HN -0.120 nan 8.210 nan 0.000 0.466 525 D N 6.224 126.643 120.400 0.031 0.000 2.500 525 D HA 0.126 4.763 4.640 -0.005 0.000 0.219 525 D C 1.161 177.411 176.300 -0.084 0.000 1.137 525 D CA -0.467 53.520 54.000 -0.022 0.000 0.946 525 D CB 0.936 41.734 40.800 -0.003 0.000 1.022 525 D HN 0.378 nan 8.370 nan 0.000 0.518 526 V N 2.284 122.030 119.914 -0.280 0.000 2.313 526 V HA -0.327 3.790 4.120 -0.005 0.000 0.253 526 V C 2.033 178.125 176.094 -0.003 0.000 1.070 526 V CA 1.538 63.665 62.300 -0.290 0.000 1.057 526 V CB -0.996 30.276 31.823 -0.919 0.000 0.653 526 V HN 0.470 nan 8.190 nan 0.000 0.450 527 Q N 0.023 119.808 119.800 -0.026 0.000 2.364 527 Q HA -0.038 4.298 4.340 -0.005 0.000 0.209 527 Q C 2.301 178.243 176.000 -0.096 0.000 0.977 527 Q CA 1.415 57.209 55.803 -0.016 0.000 0.885 527 Q CB -0.197 28.486 28.738 -0.092 0.000 0.941 527 Q HN 0.842 nan 8.270 nan 0.000 0.464 528 A N 0.522 123.318 122.820 -0.040 0.000 1.871 528 A HA -0.027 4.290 4.320 -0.005 0.000 0.211 528 A C 0.834 178.401 177.584 -0.028 0.000 1.207 528 A CA 0.070 52.076 52.037 -0.051 0.000 0.620 528 A CB -0.082 18.896 19.000 -0.035 0.000 0.860 528 A HN 0.176 nan 8.150 nan 0.000 0.450 529 E N 0.984 121.175 120.200 -0.016 0.000 2.467 529 E HA 0.031 4.378 4.350 -0.005 0.000 0.264 529 E C -0.215 176.346 176.600 -0.066 0.000 1.020 529 E CA 0.537 56.877 56.400 -0.101 0.000 0.945 529 E CB 0.367 29.922 29.700 -0.242 0.000 0.942 529 E HN 0.395 nan 8.360 nan 0.000 0.449 530 D N 2.962 123.280 120.400 -0.137 0.000 2.379 530 D HA -0.013 4.624 4.640 -0.005 0.000 0.208 530 D C 1.018 177.213 176.300 -0.175 0.000 1.065 530 D CA 0.168 54.117 54.000 -0.085 0.000 0.848 530 D CB 0.190 40.941 40.800 -0.081 0.000 0.949 530 D HN 0.450 nan 8.370 nan 0.000 0.509 531 R N 0.015 120.324 120.500 -0.319 0.000 2.297 531 R HA 0.063 4.400 4.340 -0.005 0.000 0.197 531 R C 0.683 176.870 176.300 -0.188 0.000 0.943 531 R CA 0.266 56.186 56.100 -0.300 0.000 1.038 531 R CB -0.407 29.668 30.300 -0.374 0.000 0.957 531 R HN 0.222 nan 8.270 nan 0.000 0.484 532 Y N 0.955 121.148 120.300 -0.178 0.000 2.751 532 Y HA 0.116 4.663 4.550 -0.006 0.000 0.289 532 Y C 1.481 176.979 175.900 -0.670 0.000 1.110 532 Y CA -0.988 56.947 58.100 -0.274 0.000 1.251 532 Y CB 0.638 38.939 38.460 -0.265 0.000 1.178 532 Y HN -0.016 nan 8.280 nan 0.000 0.540 533 L N 0.205 121.123 121.223 -0.509 0.000 2.034 533 L HA -0.305 4.032 4.340 -0.005 0.000 0.217 533 L C 1.370 177.763 176.870 -0.795 0.000 1.077 533 L CA 2.242 56.626 54.840 -0.759 0.000 0.769 533 L CB -0.808 40.871 42.059 -0.633 0.000 0.890 533 L HN 0.354 nan 8.230 nan 0.000 0.435 534 Y N -1.323 118.838 120.300 -0.231 0.000 2.578 534 Y HA 0.048 4.597 4.550 -0.002 0.000 0.297 534 Y C 1.944 177.788 175.900 -0.094 0.000 1.176 534 Y CA -0.133 57.901 58.100 -0.109 0.000 1.315 534 Y CB -0.031 38.409 38.460 -0.034 0.000 1.031 534 Y HN 0.199 nan 8.280 nan 0.000 0.524 535 L N -1.229 119.943 121.223 -0.085 0.000 2.592 535 L HA -0.003 4.334 4.340 -0.005 0.000 0.227 535 L C 1.517 178.391 176.870 0.006 0.000 1.127 535 L CA 0.331 55.161 54.840 -0.016 0.000 0.884 535 L CB -0.360 41.653 42.059 -0.078 0.000 1.065 535 L HN 0.408 nan 8.230 nan 0.000 0.457 536 H N -0.238 118.854 119.070 0.036 0.000 2.321 536 H HA -0.124 4.430 4.556 -0.005 0.000 0.300 536 H C 2.246 177.593 175.328 0.032 0.000 1.087 536 H CA 1.436 57.486 56.048 0.004 0.000 1.319 536 H CB 0.162 29.917 29.762 -0.013 0.000 1.379 536 H HN 0.346 nan 8.280 nan 0.000 0.501 537 S N 0.597 116.412 115.700 0.193 0.000 2.660 537 S HA 0.073 4.540 4.470 -0.005 0.000 0.223 537 S C 1.443 176.121 174.600 0.131 0.000 0.963 537 S CA 0.193 58.478 58.200 0.143 0.000 0.932 537 S CB 0.125 63.410 63.200 0.141 0.000 0.775 537 S HN 0.394 nan 8.310 nan 0.000 0.531 538 R N -0.137 120.442 120.500 0.133 0.000 2.444 538 R HA 0.280 4.617 4.340 -0.005 0.000 0.201 538 R C -0.574 175.811 176.300 0.142 0.000 0.861 538 R CA 0.094 56.279 56.100 0.143 0.000 1.034 538 R CB 0.408 30.802 30.300 0.157 0.000 1.347 538 R HN 0.261 nan 8.270 nan 0.000 0.659 539 V N 2.922 122.905 119.914 0.115 0.000 2.364 539 V HA 0.177 4.294 4.120 -0.005 0.000 0.272 539 V C -0.207 175.934 176.094 0.078 0.000 1.036 539 V CA -0.451 61.912 62.300 0.105 0.000 0.880 539 V CB 1.211 33.060 31.823 0.044 0.000 0.991 539 V HN 0.121 nan 8.190 nan 0.000 0.460 540 Q N 2.798 122.660 119.800 0.104 0.000 2.288 540 Q HA 0.398 4.735 4.340 -0.005 0.000 0.258 540 Q C -0.024 176.012 176.000 0.060 0.000 0.957 540 Q CA 0.208 56.053 55.803 0.070 0.000 0.919 540 Q CB 1.183 29.994 28.738 0.121 0.000 1.185 540 Q HN 0.855 nan 8.270 nan 0.000 0.408 541 T N 3.096 117.632 114.554 -0.030 0.000 2.945 541 T HA 0.620 4.967 4.350 -0.005 0.000 0.286 541 T C -1.162 173.456 174.700 -0.136 0.000 1.025 541 T CA -0.278 61.804 62.100 -0.031 0.000 1.039 541 T CB 0.489 69.325 68.868 -0.054 0.000 1.068 541 T HN 0.374 nan 8.240 nan 0.000 0.497 542 F N 1.240 121.076 119.950 -0.191 0.000 2.569 542 F HA 0.451 4.975 4.527 -0.006 0.000 0.312 542 F C 0.433 176.276 175.800 0.072 0.000 1.109 542 F CA -1.098 56.843 58.000 -0.098 0.000 0.919 542 F CB 1.728 40.522 39.000 -0.343 0.000 1.211 542 F HN 0.091 nan 8.300 nan 0.000 0.446 543 R N 3.571 124.256 120.500 0.308 0.000 2.522 543 R HA 0.255 4.592 4.340 -0.005 0.000 0.290 543 R C -1.452 175.059 176.300 0.351 0.000 1.216 543 R CA -0.428 55.824 56.100 0.253 0.000 1.250 543 R CB -0.067 30.283 30.300 0.085 0.000 1.143 543 R HN 0.337 nan 8.270 nan 0.000 0.553 544 F N 2.079 122.082 119.950 0.088 0.000 2.404 544 F HA 0.195 4.719 4.527 -0.005 0.000 0.359 544 F C 1.531 177.339 175.800 0.013 0.000 1.134 544 F CA -0.329 57.692 58.000 0.036 0.000 1.160 544 F CB 0.865 39.923 39.000 0.097 0.000 1.186 544 F HN 0.252 nan 8.300 nan 0.000 0.526 545 E N 0.681 120.917 120.200 0.061 0.000 2.306 545 E HA 0.027 4.374 4.350 -0.005 0.000 0.201 545 E C 0.291 176.891 176.600 -0.001 0.000 0.874 545 E CA 0.205 56.624 56.400 0.031 0.000 0.972 545 E CB 0.068 29.760 29.700 -0.014 0.000 0.957 545 E HN 0.411 nan 8.360 nan 0.000 0.492 546 Q N 2.681 122.426 119.800 -0.092 0.000 2.244 546 Q HA 0.143 4.480 4.340 -0.005 0.000 0.278 546 Q C -2.176 173.897 176.000 0.121 0.000 1.093 546 Q CA -1.266 54.486 55.803 -0.084 0.000 0.916 546 Q CB -0.363 28.110 28.738 -0.442 0.000 1.159 546 Q HN 0.022 nan 8.270 nan 0.000 0.384 547 P HA -0.042 nan 4.420 nan 0.000 0.272 547 P C -0.045 177.389 177.300 0.223 0.000 1.243 547 P CA -0.009 63.184 63.100 0.154 0.000 0.803 547 P CB 0.724 32.492 31.700 0.113 0.000 0.974 548 C N -1.938 117.458 119.300 0.161 0.000 3.291 548 C HA 0.525 4.982 4.460 -0.005 0.000 0.090 548 C C 1.092 176.146 174.990 0.107 0.000 2.386 548 C CA 0.751 59.854 59.018 0.142 0.000 1.853 548 C CB -0.813 27.007 27.740 0.132 0.000 3.025 548 C HN 0.648 nan 8.230 nan 0.000 0.383 549 T N 1.265 115.869 114.554 0.084 0.000 2.357 549 T HA 0.282 4.629 4.350 -0.005 0.000 0.212 549 T C 0.474 175.205 174.700 0.052 0.000 1.167 549 T CA 1.554 63.687 62.100 0.054 0.000 2.724 549 T CB -1.012 67.879 68.868 0.039 0.000 0.994 549 T HN 0.704 nan 8.240 nan 0.000 0.380 550 D N 2.200 122.631 120.400 0.052 0.000 2.083 550 D HA 0.468 5.105 4.640 -0.005 0.000 0.225 550 D C 0.990 177.311 176.300 0.034 0.000 0.974 550 D CA 1.205 55.235 54.000 0.051 0.000 0.906 550 D CB -0.469 40.365 40.800 0.057 0.000 1.028 550 D HN 1.100 nan 8.370 nan 0.000 0.446 551 E N -2.343 117.871 120.200 0.024 0.000 2.187 551 E HA 0.658 5.005 4.350 -0.005 0.000 0.268 551 E C 0.484 177.089 176.600 0.008 0.000 0.896 551 E CA 0.253 56.663 56.400 0.016 0.000 0.766 551 E CB 0.458 30.167 29.700 0.015 0.000 1.142 551 E HN 1.909 nan 8.360 nan 0.000 0.408 552 S N -0.065 115.639 115.700 0.007 0.000 3.305 552 S HA 0.175 4.642 4.470 -0.005 0.000 0.279 552 S C 2.342 176.942 174.600 0.000 0.000 1.292 552 S CA 1.366 59.567 58.200 0.002 0.000 0.914 552 S CB -1.993 61.205 63.200 -0.003 0.000 1.125 552 S HN 2.508 nan 8.310 nan 0.000 0.668 553 G N -0.310 108.493 108.800 0.005 0.000 3.327 553 G HA2 0.140 4.097 3.960 -0.005 0.000 0.227 553 G HA3 0.140 4.097 3.960 -0.005 0.000 0.227 553 G C 1.251 176.150 174.900 -0.001 0.000 1.287 553 G CA 1.804 46.907 45.100 0.004 0.000 0.953 553 G HN 2.583 nan 8.290 nan 0.000 0.549 554 E N 0.816 121.010 120.200 -0.010 0.000 3.311 554 E HA 0.371 4.718 4.350 -0.005 0.000 0.264 554 E C 0.650 177.236 176.600 -0.024 0.000 0.875 554 E CA 1.926 58.313 56.400 -0.022 0.000 0.969 554 E CB -1.263 28.419 29.700 -0.030 0.000 0.910 554 E HN 2.275 nan 8.360 nan 0.000 0.548 555 Q N 4.247 124.031 119.800 -0.027 0.000 2.324 555 Q HA 0.386 4.723 4.340 -0.005 0.000 0.257 555 Q C -0.716 175.246 176.000 -0.063 0.000 1.080 555 Q CA -0.708 55.084 55.803 -0.020 0.000 0.907 555 Q CB -0.025 28.704 28.738 -0.016 0.000 1.274 555 Q HN 0.698 nan 8.270 nan 0.000 0.434 556 P HA 0.009 nan 4.420 nan 0.000 0.236 556 P C -0.839 176.105 177.300 -0.594 0.000 1.172 556 P CA 0.612 63.548 63.100 -0.273 0.000 0.759 556 P CB 0.038 31.608 31.700 -0.218 0.000 0.843 557 F N 0.110 119.973 119.950 -0.145 0.000 2.557 557 F HA 0.417 4.941 4.527 -0.005 0.000 0.316 557 F C 0.095 175.774 175.800 -0.201 0.000 1.141 557 F CA -0.914 56.972 58.000 -0.191 0.000 0.922 557 F CB 1.757 40.602 39.000 -0.259 0.000 1.194 557 F HN -0.294 nan 8.300 nan 0.000 0.443 558 N N 3.761 122.432 118.700 -0.050 0.000 2.621 558 N HA 0.341 5.078 4.740 -0.005 0.000 0.271 558 N C -1.835 173.621 175.510 -0.091 0.000 1.181 558 N CA -0.270 52.733 53.050 -0.077 0.000 0.805 558 N CB 0.631 39.075 38.487 -0.072 0.000 1.351 558 N HN 0.346 nan 8.380 nan 0.000 0.539 559 I N 2.129 122.627 120.570 -0.121 0.000 2.428 559 I HA 0.353 4.520 4.170 -0.005 0.000 0.289 559 I C 1.070 177.169 176.117 -0.029 0.000 1.019 559 I CA -0.130 61.097 61.300 -0.121 0.000 1.351 559 I CB 0.880 38.770 38.000 -0.184 0.000 1.412 559 I HN 0.659 nan 8.210 nan 0.000 0.513 560 T N 0.725 115.280 114.554 0.002 0.000 2.864 560 T HA 0.342 4.689 4.350 -0.005 0.000 0.289 560 T C 0.715 175.528 174.700 0.190 0.000 1.082 560 T CA -0.715 61.424 62.100 0.065 0.000 1.009 560 T CB 2.075 70.958 68.868 0.025 0.000 1.234 560 T HN 0.481 nan 8.240 nan 0.000 0.526 561 D N 0.736 121.274 120.400 0.229 0.000 2.116 561 D HA -0.169 4.468 4.640 -0.005 0.000 0.193 561 D C 2.377 178.836 176.300 0.265 0.000 0.998 561 D CA 1.904 56.133 54.000 0.383 0.000 0.836 561 D CB -0.737 40.304 40.800 0.402 0.000 0.951 561 D HN 0.748 nan 8.370 nan 0.000 0.449 562 A N 1.547 124.473 122.820 0.176 0.000 1.873 562 A HA -0.277 4.040 4.320 -0.005 0.000 0.218 562 A C 1.910 179.545 177.584 0.085 0.000 1.193 562 A CA 2.541 54.653 52.037 0.124 0.000 0.629 562 A CB -0.918 18.131 19.000 0.080 0.000 0.826 562 A HN 0.143 nan 8.150 nan 0.000 0.447 563 D N -1.350 119.072 120.400 0.036 0.000 2.126 563 D HA -0.232 4.405 4.640 -0.005 0.000 0.190 563 D C 1.579 177.839 176.300 -0.067 0.000 1.001 563 D CA 1.796 55.768 54.000 -0.047 0.000 0.841 563 D CB -0.375 40.320 40.800 -0.176 0.000 0.949 563 D HN 0.756 nan 8.370 nan 0.000 0.446 564 W N 1.301 122.539 121.300 -0.103 0.000 2.402 564 W HA -0.030 4.627 4.660 -0.004 0.000 0.286 564 W C 2.370 178.760 176.519 -0.215 0.000 1.221 564 W CA 0.529 57.722 57.345 -0.252 0.000 1.257 564 W CB -0.059 29.025 29.460 -0.626 0.000 1.120 564 W HN -0.064 nan 8.180 nan 0.000 0.551 565 K N 0.339 120.745 120.400 0.009 0.000 1.991 565 K HA -0.218 4.099 4.320 -0.005 0.000 0.212 565 K C 2.149 178.904 176.600 0.259 0.000 1.049 565 K CA 2.212 58.617 56.287 0.195 0.000 0.932 565 K CB -0.562 32.077 32.500 0.231 0.000 0.717 565 K HN -0.057 nan 8.250 nan 0.000 0.441 566 S N 0.760 116.556 115.700 0.160 0.000 2.377 566 S HA -0.223 4.244 4.470 -0.005 0.000 0.224 566 S C 1.583 176.284 174.600 0.168 0.000 1.042 566 S CA 1.737 59.983 58.200 0.077 0.000 1.086 566 S CB -0.700 62.505 63.200 0.009 0.000 0.995 566 S HN 0.435 nan 8.310 nan 0.000 0.428 567 F N 1.435 121.467 119.950 0.137 0.000 2.048 567 F HA -0.297 4.227 4.527 -0.005 0.000 0.296 567 F C 1.874 177.780 175.800 0.177 0.000 1.109 567 F CA 1.879 59.989 58.000 0.182 0.000 1.214 567 F CB -0.599 38.380 39.000 -0.034 0.000 0.963 567 F HN 0.153 nan 8.300 nan 0.000 0.491 568 F N -0.121 120.137 119.950 0.515 0.000 2.084 568 F HA -0.182 4.342 4.527 -0.005 0.000 0.296 568 F C 2.355 178.394 175.800 0.399 0.000 1.111 568 F CA 1.647 59.921 58.000 0.456 0.000 1.224 568 F CB -1.309 38.043 39.000 0.588 0.000 0.991 568 F HN -0.186 nan 8.300 nan 0.000 0.471 569 V N 0.494 120.713 119.914 0.508 0.000 2.231 569 V HA -0.376 3.741 4.120 -0.005 0.000 0.250 569 V C 2.416 178.620 176.094 0.183 0.000 1.058 569 V CA 2.295 64.780 62.300 0.308 0.000 1.022 569 V CB -0.721 31.182 31.823 0.134 0.000 0.640 569 V HN 0.289 nan 8.190 nan 0.000 0.445 570 R N -0.623 119.886 120.500 0.014 0.000 2.115 570 R HA 0.041 4.378 4.340 -0.005 0.000 0.230 570 R C 1.823 178.155 176.300 0.053 0.000 1.111 570 R CA 0.986 57.016 56.100 -0.117 0.000 0.976 570 R CB -0.198 29.741 30.300 -0.602 0.000 0.870 570 R HN 0.431 nan 8.270 nan 0.000 0.445 571 L N 0.075 121.346 121.223 0.079 0.000 2.741 571 L HA 0.065 4.402 4.340 -0.005 0.000 0.237 571 L C 1.601 178.557 176.870 0.145 0.000 1.178 571 L CA -0.443 54.419 54.840 0.038 0.000 0.973 571 L CB -0.113 41.774 42.059 -0.287 0.000 1.255 571 L HN 0.356 nan 8.230 nan 0.000 0.498 572 W N 1.549 122.904 121.300 0.092 0.000 2.338 572 W HA -0.180 4.477 4.660 -0.005 0.000 0.304 572 W C 1.747 178.331 176.519 0.108 0.000 1.212 572 W CA 2.026 59.460 57.345 0.148 0.000 1.264 572 W CB -0.133 29.406 29.460 0.132 0.000 1.142 572 W HN 0.290 nan 8.180 nan 0.000 0.512 573 G N 0.676 109.669 108.800 0.322 0.000 2.484 573 G HA2 -0.292 3.665 3.960 -0.005 0.000 0.215 573 G HA3 -0.292 3.665 3.960 -0.005 0.000 0.215 573 G C 1.660 176.622 174.900 0.104 0.000 1.219 573 G CA 1.163 46.389 45.100 0.209 0.000 0.791 573 G HN 0.209 nan 8.290 nan 0.000 0.550 574 R N -0.135 120.412 120.500 0.077 0.000 2.139 574 R HA 0.019 4.356 4.340 -0.005 0.000 0.243 574 R C 2.353 178.663 176.300 0.016 0.000 1.145 574 R CA 0.767 56.890 56.100 0.039 0.000 0.976 574 R CB -0.470 29.845 30.300 0.025 0.000 0.866 574 R HN 0.325 nan 8.270 nan 0.000 0.449 575 L N 1.104 122.326 121.223 -0.003 0.000 2.650 575 L HA -0.035 4.302 4.340 -0.005 0.000 0.235 575 L C 0.128 176.969 176.870 -0.048 0.000 1.149 575 L CA 0.057 54.888 54.840 -0.014 0.000 0.887 575 L CB -0.433 41.631 42.059 0.008 0.000 1.021 575 L HN 0.218 nan 8.230 nan 0.000 0.441 576 D N 0.855 121.235 120.400 -0.033 0.000 2.686 576 D HA -0.219 4.418 4.640 -0.005 0.000 0.235 576 D C -0.129 176.126 176.300 -0.074 0.000 1.160 576 D CA 0.714 54.702 54.000 -0.020 0.000 0.645 576 D CB -0.876 39.925 40.800 0.003 0.000 1.039 576 D HN 0.221 nan 8.370 nan 0.000 0.423 577 L N 0.000 121.095 121.223 -0.214 0.000 2.949 577 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 577 L CA 0.000 54.639 54.840 -0.336 0.000 0.813 577 L CB 0.000 41.309 42.059 -1.251 0.000 0.961 577 L HN 0.000 nan 8.230 nan 0.000 0.502