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 2v5l_1_B DATA FIRST_RESID 302 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWA IGTGKVATPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 302 S HA 0.000 nan 4.470 nan 0.000 0.327 302 S C 0.000 174.604 174.600 0.006 0.000 1.055 302 S CA 0.000 58.203 58.200 0.005 0.000 1.107 302 S CB 0.000 63.204 63.200 0.007 0.000 0.593 303 K N 1.686 122.098 120.400 0.022 0.000 2.352 303 K HA 0.832 5.173 4.320 0.035 0.000 0.240 303 K C -2.635 173.997 176.600 0.052 0.000 1.017 303 K CA -2.206 54.099 56.287 0.030 0.000 0.851 303 K CB 0.863 33.379 32.500 0.028 0.000 1.261 303 K HN 0.479 nan 8.250 nan 0.000 0.451 304 P HA -0.014 nan 4.420 nan 0.000 0.274 304 P C -1.095 176.258 177.300 0.087 0.000 1.256 304 P CA -0.561 62.581 63.100 0.070 0.000 0.795 304 P CB 0.439 32.184 31.700 0.075 0.000 1.038 305 Q N 1.219 121.068 119.800 0.081 0.000 2.330 305 Q HA 0.100 4.461 4.340 0.035 0.000 0.279 305 Q C -2.136 173.911 176.000 0.079 0.000 1.024 305 Q CA -1.157 54.691 55.803 0.075 0.000 0.900 305 Q CB 0.110 28.883 28.738 0.057 0.000 1.221 305 Q HN 0.247 nan 8.270 nan 0.000 0.396 306 P HA 0.400 nan 4.420 nan 0.000 0.280 306 P C -0.802 176.481 177.300 -0.028 0.000 1.272 306 P CA -0.277 62.845 63.100 0.038 0.000 0.819 306 P CB 0.930 32.616 31.700 -0.023 0.000 1.122 307 I N -0.174 120.370 120.570 -0.043 0.000 2.647 307 I HA 0.588 4.779 4.170 0.035 0.000 0.295 307 I C -0.562 175.514 176.117 -0.068 0.000 1.078 307 I CA -1.061 60.199 61.300 -0.068 0.000 1.048 307 I CB 2.353 40.361 38.000 0.014 0.000 1.239 307 I HN 0.249 nan 8.210 nan 0.000 0.421 308 A N 4.572 127.330 122.820 -0.103 0.000 2.483 308 A HA 0.819 5.159 4.320 0.035 0.000 0.308 308 A C -0.438 177.206 177.584 0.100 0.000 1.291 308 A CA -0.481 51.565 52.037 0.014 0.000 0.774 308 A CB 0.808 19.696 19.000 -0.187 0.000 1.134 308 A HN 0.747 nan 8.150 nan 0.000 0.471 309 A N 2.045 124.956 122.820 0.152 0.000 2.249 309 A HA 0.715 5.056 4.320 0.035 0.000 0.314 309 A C 0.459 178.061 177.584 0.031 0.000 1.290 309 A CA 0.132 52.201 52.037 0.053 0.000 0.893 309 A CB 0.386 19.413 19.000 0.044 0.000 1.165 309 A HN 1.885 nan 8.150 nan 0.000 0.530 310 A N 3.246 125.945 122.820 -0.202 0.000 2.276 310 A HA 0.525 4.866 4.320 0.035 0.000 0.300 310 A C 0.071 177.431 177.584 -0.374 0.000 1.235 310 A CA -0.540 51.204 52.037 -0.489 0.000 0.867 310 A CB -0.089 18.334 19.000 -0.961 0.000 1.137 310 A HN 0.760 nan 8.150 nan 0.000 0.527 311 N N 3.030 121.635 118.700 -0.157 0.000 2.609 311 N HA 0.158 4.919 4.740 0.035 0.000 0.234 311 N C -0.008 175.551 175.510 0.083 0.000 1.001 311 N CA -0.699 52.301 53.050 -0.083 0.000 0.926 311 N CB 0.189 38.655 38.487 -0.035 0.000 1.130 311 N HN 0.669 nan 8.380 nan 0.000 0.510 312 W N 3.144 124.388 121.300 -0.093 0.000 2.699 312 W HA 0.149 4.825 4.660 0.025 0.000 0.249 312 W C 1.133 177.608 176.519 -0.072 0.000 1.280 312 W CA -0.251 57.048 57.345 -0.077 0.000 1.345 312 W CB -0.700 28.729 29.460 -0.052 0.000 1.128 312 W HN 0.551 nan 8.180 nan 0.000 0.642 313 K N -1.395 119.063 120.400 0.097 0.000 2.009 313 K HA -0.353 3.988 4.320 0.035 0.000 0.262 313 K C 0.300 176.916 176.600 0.027 0.000 1.647 313 K CA 1.417 57.701 56.287 -0.004 0.000 0.655 313 K CB -1.497 30.997 32.500 -0.009 0.000 0.797 313 K HN 0.043 nan 8.250 nan 0.000 0.855 314 C N 3.304 122.615 119.300 0.017 0.000 2.700 314 C HA 0.324 4.805 4.460 0.035 0.000 0.529 314 C C -0.652 174.366 174.990 0.046 0.000 1.093 314 C CA -0.280 58.756 59.018 0.030 0.000 1.320 314 C CB -2.388 25.369 27.740 0.027 0.000 1.478 314 C HN 0.364 nan 8.230 nan 0.000 0.598 315 N N 0.880 119.620 118.700 0.066 0.000 2.647 315 N HA 0.717 5.477 4.740 0.035 0.000 0.266 315 N C -0.728 174.797 175.510 0.024 0.000 1.373 315 N CA -0.108 52.956 53.050 0.023 0.000 0.807 315 N CB 2.175 40.635 38.487 -0.044 0.000 1.513 315 N HN 0.649 nan 8.380 nan 0.000 0.505 316 G N 0.075 108.836 108.800 -0.065 0.000 2.634 316 G HA2 0.080 4.061 3.960 0.035 0.000 0.568 316 G HA3 0.080 4.061 3.960 0.035 0.000 0.568 316 G C -1.273 173.536 174.900 -0.152 0.000 1.495 316 G CA -0.625 44.340 45.100 -0.224 0.000 0.903 316 G HN 0.520 nan 8.290 nan 0.000 0.646 317 S N 0.685 116.238 115.700 -0.243 0.000 2.621 317 S HA 0.556 5.047 4.470 0.035 0.000 0.302 317 S C 1.352 175.817 174.600 -0.225 0.000 1.093 317 S CA -0.048 58.061 58.200 -0.151 0.000 1.017 317 S CB 1.871 65.000 63.200 -0.118 0.000 1.077 317 S HN 0.672 nan 8.310 nan 0.000 0.517 318 Q N 0.589 120.324 119.800 -0.108 0.000 2.170 318 Q HA -0.131 4.230 4.340 0.035 0.000 0.203 318 Q C 1.770 177.695 176.000 -0.124 0.000 0.976 318 Q CA 1.276 57.020 55.803 -0.098 0.000 0.858 318 Q CB -0.081 28.654 28.738 -0.005 0.000 0.907 318 Q HN 0.599 nan 8.270 nan 0.000 0.433 319 Q N 0.161 119.892 119.800 -0.116 0.000 1.984 319 Q HA -0.108 4.253 4.340 0.035 0.000 0.196 319 Q C 2.298 178.206 176.000 -0.153 0.000 0.975 319 Q CA 1.878 57.615 55.803 -0.110 0.000 0.827 319 Q CB -0.297 28.391 28.738 -0.084 0.000 0.894 319 Q HN 0.408 nan 8.270 nan 0.000 0.438 320 S N 1.304 116.894 115.700 -0.183 0.000 2.369 320 S HA -0.194 4.296 4.470 0.035 0.000 0.225 320 S C 2.205 176.615 174.600 -0.317 0.000 1.043 320 S CA 1.631 59.691 58.200 -0.233 0.000 1.074 320 S CB -1.060 61.992 63.200 -0.246 0.000 0.962 320 S HN 0.397 nan 8.310 nan 0.000 0.433 321 L N 1.197 122.182 121.223 -0.395 0.000 2.081 321 L HA -0.149 4.211 4.340 0.035 0.000 0.212 321 L C 2.997 179.696 176.870 -0.285 0.000 1.080 321 L CA 1.518 56.076 54.840 -0.470 0.000 0.754 321 L CB -0.939 40.825 42.059 -0.491 0.000 0.893 321 L HN 0.384 nan 8.230 nan 0.000 0.433 322 S N -0.446 115.129 115.700 -0.208 0.000 2.343 322 S HA -0.199 4.292 4.470 0.035 0.000 0.219 322 S C 1.824 176.329 174.600 -0.159 0.000 1.033 322 S CA 1.346 59.462 58.200 -0.140 0.000 1.014 322 S CB -0.129 63.010 63.200 -0.102 0.000 0.915 322 S HN 0.434 nan 8.310 nan 0.000 0.435 323 E N 0.282 120.380 120.200 -0.170 0.000 2.097 323 E HA -0.203 4.167 4.350 0.035 0.000 0.196 323 E C 2.054 178.511 176.600 -0.239 0.000 1.000 323 E CA 1.096 57.395 56.400 -0.169 0.000 0.804 323 E CB -0.241 29.366 29.700 -0.156 0.000 0.740 323 E HN 0.232 nan 8.360 nan 0.000 0.454 324 L N 1.042 122.069 121.223 -0.327 0.000 2.005 324 L HA -0.146 4.215 4.340 0.035 0.000 0.207 324 L C 2.162 178.610 176.870 -0.703 0.000 1.072 324 L CA 1.477 56.005 54.840 -0.520 0.000 0.744 324 L CB -0.382 41.356 42.059 -0.535 0.000 0.895 324 L HN 0.130 nan 8.230 nan 0.000 0.433 325 I N -0.580 119.748 120.570 -0.404 0.000 2.335 325 I HA -0.295 3.896 4.170 0.035 0.000 0.251 325 I C 1.963 177.960 176.117 -0.200 0.000 1.129 325 I CA 1.112 62.263 61.300 -0.248 0.000 1.402 325 I CB -0.508 37.458 38.000 -0.057 0.000 1.069 325 I HN 0.317 nan 8.210 nan 0.000 0.424 326 D N 0.917 121.207 120.400 -0.185 0.000 2.097 326 D HA -0.178 4.483 4.640 0.035 0.000 0.195 326 D C 2.187 178.436 176.300 -0.084 0.000 0.989 326 D CA 1.073 55.010 54.000 -0.105 0.000 0.827 326 D CB -0.293 40.456 40.800 -0.086 0.000 0.966 326 D HN 0.279 nan 8.370 nan 0.000 0.456 327 L N 0.086 121.221 121.223 -0.147 0.000 2.043 327 L HA -0.237 4.124 4.340 0.035 0.000 0.212 327 L C 2.232 179.162 176.870 0.100 0.000 1.075 327 L CA 1.332 56.138 54.840 -0.056 0.000 0.752 327 L CB -0.252 41.745 42.059 -0.104 0.000 0.891 327 L HN -0.097 nan 8.230 nan 0.000 0.432 328 F N 0.553 120.478 119.950 -0.043 0.000 2.126 328 F HA -0.230 4.317 4.527 0.033 0.000 0.299 328 F C 2.501 178.221 175.800 -0.134 0.000 1.096 328 F CA 1.144 59.034 58.000 -0.183 0.000 1.255 328 F CB -1.512 37.154 39.000 -0.555 0.000 0.997 328 F HN 0.268 nan 8.300 nan 0.000 0.479 329 N N -0.592 118.161 118.700 0.089 0.000 2.381 329 N HA -0.106 4.655 4.740 0.035 0.000 0.182 329 N C 1.703 177.305 175.510 0.154 0.000 1.025 329 N CA 0.908 54.030 53.050 0.120 0.000 0.888 329 N CB -0.349 38.160 38.487 0.036 0.000 0.965 329 N HN 0.128 nan 8.380 nan 0.000 0.438 330 S N -0.281 115.495 115.700 0.128 0.000 2.593 330 S HA 0.094 4.585 4.470 0.035 0.000 0.217 330 S C 0.282 174.969 174.600 0.145 0.000 0.966 330 S CA 0.094 58.358 58.200 0.105 0.000 0.914 330 S CB 0.251 63.490 63.200 0.065 0.000 0.776 330 S HN 0.181 nan 8.310 nan 0.000 0.523 331 T N 1.624 116.310 114.554 0.220 0.000 2.795 331 T HA 0.287 4.658 4.350 0.035 0.000 0.282 331 T C -0.279 174.579 174.700 0.263 0.000 0.980 331 T CA -0.265 61.958 62.100 0.204 0.000 1.012 331 T CB 1.554 70.540 68.868 0.197 0.000 0.936 331 T HN 0.052 nan 8.240 nan 0.000 0.457 332 S N 4.194 119.999 115.700 0.175 0.000 2.439 332 S HA 0.390 4.881 4.470 0.035 0.000 0.282 332 S C -0.091 174.584 174.600 0.125 0.000 1.170 332 S CA -0.883 57.418 58.200 0.168 0.000 1.054 332 S CB -0.341 62.920 63.200 0.101 0.000 0.956 332 S HN 0.488 nan 8.310 nan 0.000 0.490 333 I N 5.519 126.172 120.570 0.139 0.000 2.405 333 I HA 0.289 4.480 4.170 0.035 0.000 0.280 333 I C 0.293 176.419 176.117 0.015 0.000 1.027 333 I CA -0.461 60.844 61.300 0.007 0.000 1.161 333 I CB 0.295 38.202 38.000 -0.156 0.000 1.300 333 I HN 0.643 nan 8.210 nan 0.000 0.463 334 N N 3.523 122.252 118.700 0.049 0.000 2.395 334 N HA -0.060 4.701 4.740 0.035 0.000 0.175 334 N C 0.897 176.448 175.510 0.068 0.000 1.029 334 N CA 0.340 53.427 53.050 0.062 0.000 0.897 334 N CB 0.044 38.572 38.487 0.069 0.000 0.991 334 N HN 0.663 nan 8.380 nan 0.000 0.441 335 H N 0.329 119.384 119.070 -0.025 0.000 2.534 335 H HA 0.208 4.786 4.556 0.036 0.000 0.364 335 H C -0.777 174.525 175.328 -0.044 0.000 1.328 335 H CA -0.210 55.817 56.048 -0.035 0.000 1.415 335 H CB 0.439 30.171 29.762 -0.051 0.000 1.573 335 H HN -0.107 nan 8.280 nan 0.000 0.601 336 D N 0.804 121.199 120.400 -0.008 0.000 2.365 336 D HA 0.292 4.953 4.640 0.035 0.000 0.237 336 D C -1.048 175.162 176.300 -0.150 0.000 1.190 336 D CA -0.251 53.702 54.000 -0.079 0.000 0.867 336 D CB 0.047 40.854 40.800 0.012 0.000 1.050 336 D HN 0.416 nan 8.370 nan 0.000 0.491 337 V N 3.776 123.502 119.914 -0.314 0.000 2.851 337 V HA 0.392 4.533 4.120 0.035 0.000 0.307 337 V C -1.435 174.485 176.094 -0.290 0.000 1.129 337 V CA -0.825 61.293 62.300 -0.304 0.000 0.932 337 V CB 2.100 33.641 31.823 -0.470 0.000 1.024 337 V HN 0.487 nan 8.190 nan 0.000 0.426 338 Q N 4.935 124.604 119.800 -0.218 0.000 2.307 338 Q HA 0.456 4.817 4.340 0.035 0.000 0.259 338 Q C -0.842 174.910 176.000 -0.413 0.000 0.998 338 Q CA 0.181 55.819 55.803 -0.274 0.000 0.923 338 Q CB 0.709 29.341 28.738 -0.176 0.000 1.196 338 Q HN 0.900 nan 8.270 nan 0.000 0.416 339 C N 3.932 122.880 119.300 -0.587 0.000 2.350 339 C HA 0.787 5.268 4.460 0.035 0.000 0.348 339 C C -0.645 173.962 174.990 -0.637 0.000 1.260 339 C CA -0.646 57.911 59.018 -0.769 0.000 1.966 339 C CB 0.636 27.426 27.740 -1.583 0.000 2.380 339 C HN 0.678 nan 8.230 nan 0.000 0.535 340 V N 4.315 123.960 119.914 -0.448 0.000 2.623 340 V HA 0.446 4.587 4.120 0.035 0.000 0.304 340 V C -0.594 175.348 176.094 -0.254 0.000 1.054 340 V CA -0.464 61.597 62.300 -0.397 0.000 0.882 340 V CB 1.696 33.224 31.823 -0.492 0.000 1.002 340 V HN 0.632 nan 8.190 nan 0.000 0.424 341 V N 3.634 123.407 119.914 -0.235 0.000 2.357 341 V HA 0.760 4.901 4.120 0.035 0.000 0.284 341 V C 0.425 176.261 176.094 -0.430 0.000 1.018 341 V CA -0.399 61.651 62.300 -0.416 0.000 0.841 341 V CB 1.647 33.269 31.823 -0.334 0.000 0.991 341 V HN 1.002 nan 8.190 nan 0.000 0.437 342 A N 4.158 126.663 122.820 -0.526 0.000 2.394 342 A HA 0.725 5.066 4.320 0.035 0.000 0.333 342 A C 0.420 177.830 177.584 -0.290 0.000 1.397 342 A CA -0.347 51.505 52.037 -0.308 0.000 0.884 342 A CB 0.425 19.312 19.000 -0.187 0.000 1.147 342 A HN 0.897 nan 8.150 nan 0.000 0.505 343 S N 1.397 117.010 115.700 -0.144 0.000 2.738 343 S HA 0.710 5.201 4.470 0.035 0.000 0.284 343 S C 0.677 175.327 174.600 0.084 0.000 1.146 343 S CA 0.128 58.420 58.200 0.154 0.000 0.997 343 S CB 0.481 63.887 63.200 0.344 0.000 1.081 343 S HN 1.204 nan 8.310 nan 0.000 0.553 344 T N -1.321 113.347 114.554 0.190 0.000 2.748 344 T HA 0.248 4.619 4.350 0.035 0.000 0.304 344 T C 0.638 175.321 174.700 -0.028 0.000 1.041 344 T CA -0.280 61.806 62.100 -0.024 0.000 1.033 344 T CB -0.356 68.501 68.868 -0.019 0.000 0.995 344 T HN 0.418 nan 8.240 nan 0.000 0.536 345 F N 0.271 120.186 119.950 -0.058 0.000 2.186 345 F HA 0.024 4.568 4.527 0.029 0.000 0.299 345 F C 2.659 178.381 175.800 -0.131 0.000 1.090 345 F CA 0.530 58.475 58.000 -0.091 0.000 1.307 345 F CB -1.103 37.827 39.000 -0.117 0.000 1.019 345 F HN 0.336 nan 8.300 nan 0.000 0.489 346 V N -0.671 119.233 119.914 -0.016 0.000 2.490 346 V HA -0.296 3.845 4.120 0.035 0.000 0.250 346 V C 1.594 177.604 176.094 -0.139 0.000 1.061 346 V CA 2.049 64.249 62.300 -0.166 0.000 1.064 346 V CB -0.874 30.759 31.823 -0.318 0.000 0.670 346 V HN 0.451 nan 8.190 nan 0.000 0.461 347 H N -1.274 117.875 119.070 0.132 0.000 2.539 347 H HA 0.226 4.797 4.556 0.026 0.000 0.269 347 H C 1.947 177.389 175.328 0.189 0.000 0.980 347 H CA -0.108 56.032 56.048 0.154 0.000 1.152 347 H CB 0.061 29.930 29.762 0.179 0.000 1.407 347 H HN 0.301 nan 8.280 nan 0.000 0.564 348 L N 0.245 121.632 121.223 0.273 0.000 2.083 348 L HA -0.188 4.172 4.340 0.035 0.000 0.209 348 L C 2.694 179.805 176.870 0.402 0.000 1.083 348 L CA 0.993 56.027 54.840 0.324 0.000 0.752 348 L CB -0.411 41.848 42.059 0.334 0.000 0.899 348 L HN 0.412 nan 8.230 nan 0.000 0.433 349 A N 0.456 123.532 122.820 0.427 0.000 1.858 349 A HA -0.295 4.046 4.320 0.035 0.000 0.216 349 A C 2.379 180.095 177.584 0.220 0.000 1.190 349 A CA 2.096 54.368 52.037 0.392 0.000 0.617 349 A CB -0.658 18.561 19.000 0.365 0.000 0.827 349 A HN 0.502 nan 8.150 nan 0.000 0.443 350 M N -0.226 119.502 119.600 0.213 0.000 2.144 350 M HA -0.163 4.337 4.480 0.035 0.000 0.260 350 M C 1.765 178.152 176.300 0.145 0.000 1.067 350 M CA 2.532 57.928 55.300 0.160 0.000 1.095 350 M CB -0.657 32.047 32.600 0.173 0.000 1.365 350 M HN 0.343 nan 8.290 nan 0.000 0.406 351 T N 0.513 115.180 114.554 0.189 0.000 2.770 351 T HA -0.108 4.263 4.350 0.035 0.000 0.263 351 T C 1.737 176.510 174.700 0.121 0.000 1.039 351 T CA 1.631 63.833 62.100 0.170 0.000 1.142 351 T CB -0.280 68.713 68.868 0.208 0.000 0.868 351 T HN 0.490 nan 8.240 nan 0.000 0.435 352 K N 0.996 121.470 120.400 0.124 0.000 2.152 352 K HA -0.148 4.193 4.320 0.035 0.000 0.206 352 K C 2.319 178.942 176.600 0.038 0.000 1.048 352 K CA 1.282 57.613 56.287 0.073 0.000 0.933 352 K CB 0.034 32.562 32.500 0.047 0.000 0.721 352 K HN 0.378 nan 8.250 nan 0.000 0.447 353 E N 0.264 120.492 120.200 0.046 0.000 2.127 353 E HA -0.112 4.259 4.350 0.035 0.000 0.191 353 E C 1.913 178.529 176.600 0.028 0.000 0.964 353 E CA 0.361 56.777 56.400 0.026 0.000 0.832 353 E CB 0.140 29.858 29.700 0.030 0.000 0.790 353 E HN 0.211 nan 8.360 nan 0.000 0.465 354 R N 0.289 120.813 120.500 0.040 0.000 2.300 354 R HA 0.170 4.531 4.340 0.035 0.000 0.199 354 R C 0.413 176.728 176.300 0.025 0.000 0.920 354 R CA -0.130 55.987 56.100 0.028 0.000 1.046 354 R CB 0.335 30.650 30.300 0.026 0.000 0.984 354 R HN 0.117 nan 8.270 nan 0.000 0.493 355 L N 1.625 122.871 121.223 0.038 0.000 2.270 355 L HA 0.167 4.528 4.340 0.035 0.000 0.286 355 L C 0.259 177.152 176.870 0.040 0.000 1.059 355 L CA 0.043 54.901 54.840 0.030 0.000 0.839 355 L CB 1.721 43.812 42.059 0.052 0.000 1.221 355 L HN 0.196 nan 8.230 nan 0.000 0.431 356 S N 1.696 117.415 115.700 0.031 0.000 2.441 356 S HA 0.002 4.493 4.470 0.035 0.000 0.224 356 S C 0.742 175.380 174.600 0.064 0.000 1.043 356 S CA -0.048 58.170 58.200 0.031 0.000 0.948 356 S CB -0.028 63.172 63.200 0.001 0.000 0.810 356 S HN 0.597 nan 8.310 nan 0.000 0.504 357 H N 3.718 122.796 119.070 0.014 0.000 3.237 357 H HA 0.006 4.582 4.556 0.033 0.000 0.270 357 H C -1.985 173.447 175.328 0.172 0.000 0.900 357 H CA -1.188 54.916 56.048 0.093 0.000 1.415 357 H CB 0.841 30.654 29.762 0.084 0.000 1.484 357 H HN 0.142 nan 8.280 nan 0.000 0.540 358 P HA -0.110 nan 4.420 nan 0.000 0.226 358 P C 0.928 178.366 177.300 0.230 0.000 1.146 358 P CA 1.054 64.269 63.100 0.191 0.000 0.773 358 P CB 0.340 32.086 31.700 0.076 0.000 0.772 359 K N -1.479 119.171 120.400 0.416 0.000 2.379 359 K HA 0.119 4.460 4.320 0.035 0.000 0.194 359 K C 0.315 176.820 176.600 -0.157 0.000 1.031 359 K CA 0.218 56.535 56.287 0.050 0.000 1.037 359 K CB 0.033 32.457 32.500 -0.126 0.000 0.824 359 K HN 0.215 nan 8.250 nan 0.000 0.516 360 F N 1.053 120.965 119.950 -0.063 0.000 2.397 360 F HA 0.218 4.768 4.527 0.038 0.000 0.331 360 F C 0.512 176.229 175.800 -0.138 0.000 1.090 360 F CA -1.279 56.644 58.000 -0.130 0.000 1.065 360 F CB 1.154 40.109 39.000 -0.075 0.000 1.184 360 F HN -0.299 nan 8.300 nan 0.000 0.499 361 V N 0.905 120.757 119.914 -0.103 0.000 3.040 361 V HA 0.812 4.953 4.120 0.035 0.000 0.312 361 V C -0.699 175.305 176.094 -0.150 0.000 1.115 361 V CA -1.210 60.988 62.300 -0.170 0.000 0.998 361 V CB 1.771 33.341 31.823 -0.421 0.000 1.042 361 V HN 0.638 nan 8.190 nan 0.000 0.433 362 I N 0.507 121.046 120.570 -0.052 0.000 2.607 362 I HA 1.081 5.272 4.170 0.035 0.000 0.305 362 I C 0.070 176.218 176.117 0.053 0.000 0.995 362 I CA -0.819 60.477 61.300 -0.006 0.000 1.148 362 I CB 1.493 39.532 38.000 0.065 0.000 1.323 362 I HN 1.224 nan 8.210 nan 0.000 0.461 363 A N 2.926 125.774 122.820 0.047 0.000 2.609 363 A HA 0.952 5.293 4.320 0.035 0.000 0.291 363 A C -0.877 176.761 177.584 0.091 0.000 1.096 363 A CA -0.461 51.667 52.037 0.151 0.000 0.684 363 A CB 1.047 20.150 19.000 0.172 0.000 1.282 363 A HN 1.347 nan 8.150 nan 0.000 0.412 364 A N -0.299 122.602 122.820 0.135 0.000 2.293 364 A HA 0.587 4.928 4.320 0.035 0.000 0.302 364 A C 0.392 177.933 177.584 -0.072 0.000 1.119 364 A CA -0.320 51.732 52.037 0.025 0.000 0.823 364 A CB 0.396 19.490 19.000 0.155 0.000 1.097 364 A HN 0.825 nan 8.150 nan 0.000 0.491 365 Q N -0.208 119.439 119.800 -0.255 0.000 2.403 365 Q HA 0.093 4.454 4.340 0.035 0.000 0.203 365 Q C -0.154 175.735 176.000 -0.185 0.000 0.932 365 Q CA 0.437 56.102 55.803 -0.229 0.000 0.945 365 Q CB 0.124 28.677 28.738 -0.309 0.000 1.045 365 Q HN 0.734 nan 8.270 nan 0.000 0.511 366 N N -1.226 117.388 118.700 -0.144 0.000 3.836 366 N HA 0.513 5.274 4.740 0.035 0.000 0.229 366 N C -2.199 173.381 175.510 0.118 0.000 1.375 366 N CA 0.127 53.160 53.050 -0.029 0.000 0.838 366 N CB 0.726 39.191 38.487 -0.036 0.000 1.447 366 N HN -0.032 nan 8.380 nan 0.000 0.458 367 A N 0.032 122.886 122.820 0.057 0.000 2.522 367 A HA 0.588 4.929 4.320 0.035 0.000 0.291 367 A C -1.680 175.850 177.584 -0.089 0.000 1.039 367 A CA -0.459 51.584 52.037 0.011 0.000 0.643 367 A CB 0.173 19.134 19.000 -0.065 0.000 1.310 367 A HN 0.984 nan 8.150 nan 0.000 0.436 368 I N -1.805 118.680 120.570 -0.141 0.000 2.603 368 I HA 0.769 4.960 4.170 0.035 0.000 0.300 368 I C 0.944 176.937 176.117 -0.206 0.000 1.017 368 I CA -0.431 60.744 61.300 -0.209 0.000 1.098 368 I CB 2.131 39.937 38.000 -0.323 0.000 1.279 368 I HN 1.005 nan 8.210 nan 0.000 0.437 369 A N 4.676 127.375 122.820 -0.201 0.000 1.948 369 A HA -0.070 4.271 4.320 0.035 0.000 0.220 369 A C 1.039 178.553 177.584 -0.116 0.000 1.177 369 A CA 1.484 53.429 52.037 -0.153 0.000 0.636 369 A CB -0.256 18.668 19.000 -0.126 0.000 0.815 369 A HN 0.810 nan 8.150 nan 0.000 0.449 370 K N -1.027 119.291 120.400 -0.137 0.000 2.477 370 K HA 0.503 4.843 4.320 0.035 0.000 0.255 370 K C -0.815 175.800 176.600 0.025 0.000 0.952 370 K CA -0.437 55.830 56.287 -0.033 0.000 0.826 370 K CB 2.186 34.703 32.500 0.030 0.000 1.331 370 K HN 0.170 nan 8.250 nan 0.000 0.437 371 S N 0.299 116.053 115.700 0.090 0.000 2.592 371 S HA 0.763 5.254 4.470 0.035 0.000 0.271 371 S C 0.158 174.912 174.600 0.258 0.000 1.326 371 S CA -0.022 58.265 58.200 0.145 0.000 1.024 371 S CB 1.337 64.582 63.200 0.075 0.000 0.921 371 S HN 0.853 nan 8.310 nan 0.000 0.527 372 G N -0.228 108.724 108.800 0.252 0.000 2.404 372 G HA2 0.445 4.425 3.960 0.035 0.000 0.253 372 G HA3 0.445 4.425 3.960 0.035 0.000 0.253 372 G C -1.371 173.425 174.900 -0.174 0.000 1.253 372 G CA -0.335 44.787 45.100 0.036 0.000 0.917 372 G HN 0.967 nan 8.290 nan 0.000 0.480 373 A N 0.054 122.531 122.820 -0.572 0.000 3.056 373 A HA 0.685 5.026 4.320 0.035 0.000 0.274 373 A C -0.660 176.456 177.584 -0.780 0.000 1.661 373 A CA -0.156 51.576 52.037 -0.509 0.000 1.363 373 A CB -1.242 17.517 19.000 -0.402 0.000 1.139 373 A HN 0.751 nan 8.150 nan 0.000 0.598 374 F N 0.711 120.639 119.950 -0.037 0.000 2.564 374 F HA 0.158 4.705 4.527 0.033 0.000 0.329 374 F C 0.827 176.597 175.800 -0.051 0.000 1.458 374 F CA -0.514 57.462 58.000 -0.040 0.000 1.117 374 F CB 0.803 39.776 39.000 -0.045 0.000 1.383 374 F HN 0.205 nan 8.300 nan 0.000 0.571 375 T N 1.242 115.835 114.554 0.064 0.000 2.765 375 T HA 0.247 4.618 4.350 0.035 0.000 0.275 375 T C 1.141 175.856 174.700 0.025 0.000 1.007 375 T CA 1.958 64.070 62.100 0.020 0.000 1.175 375 T CB 0.237 69.100 68.868 -0.007 0.000 0.993 375 T HN 0.979 nan 8.240 nan 0.000 0.510 376 G N 3.319 112.114 108.800 -0.008 0.000 2.213 376 G HA2 -0.171 3.810 3.960 0.035 0.000 0.236 376 G HA3 -0.171 3.810 3.960 0.035 0.000 0.236 376 G C -0.004 174.859 174.900 -0.061 0.000 0.991 376 G CA -0.374 44.708 45.100 -0.030 0.000 0.629 376 G HN 0.614 nan 8.290 nan 0.000 0.517 377 E N -0.016 120.156 120.200 -0.048 0.000 2.248 377 E HA 0.638 5.009 4.350 0.035 0.000 0.272 377 E C -0.198 176.276 176.600 -0.211 0.000 1.008 377 E CA -0.537 55.804 56.400 -0.099 0.000 0.856 377 E CB 2.290 31.970 29.700 -0.034 0.000 1.120 377 E HN 0.200 nan 8.360 nan 0.000 0.397 378 V N 1.634 121.341 119.914 -0.345 0.000 2.495 378 V HA 0.304 4.445 4.120 0.035 0.000 0.298 378 V C 0.228 176.186 176.094 -0.227 0.000 1.031 378 V CA -0.612 61.432 62.300 -0.427 0.000 0.871 378 V CB 1.700 32.947 31.823 -0.961 0.000 0.988 378 V HN 0.754 nan 8.190 nan 0.000 0.432 379 S N 4.353 119.961 115.700 -0.153 0.000 2.681 379 S HA 0.599 5.090 4.470 0.035 0.000 0.299 379 S C 0.916 175.486 174.600 -0.051 0.000 1.113 379 S CA -0.789 57.349 58.200 -0.102 0.000 1.013 379 S CB 1.411 64.569 63.200 -0.070 0.000 1.076 379 S HN 0.481 nan 8.310 nan 0.000 0.534 380 L N 0.690 121.867 121.223 -0.076 0.000 2.013 380 L HA -0.038 4.322 4.340 0.035 0.000 0.212 380 L C -0.751 176.229 176.870 0.184 0.000 1.073 380 L CA 1.488 56.301 54.840 -0.044 0.000 0.753 380 L CB -1.815 40.141 42.059 -0.172 0.000 0.890 380 L HN 0.525 nan 8.230 nan 0.000 0.432 381 P HA -0.175 nan 4.420 nan 0.000 0.215 381 P C 1.859 179.232 177.300 0.121 0.000 1.153 381 P CA 1.548 64.722 63.100 0.123 0.000 0.853 381 P CB 0.020 31.764 31.700 0.072 0.000 0.788 382 I N -1.600 119.016 120.570 0.077 0.000 2.394 382 I HA -0.196 3.995 4.170 0.035 0.000 0.251 382 I C 2.250 178.439 176.117 0.119 0.000 1.136 382 I CA 1.126 62.461 61.300 0.058 0.000 1.425 382 I CB -0.479 37.501 38.000 -0.033 0.000 1.079 382 I HN -0.090 nan 8.210 nan 0.000 0.425 383 L N 0.399 121.727 121.223 0.175 0.000 2.027 383 L HA -0.221 4.140 4.340 0.035 0.000 0.206 383 L C 2.586 179.653 176.870 0.328 0.000 1.074 383 L CA 1.265 56.280 54.840 0.291 0.000 0.745 383 L CB -0.508 41.798 42.059 0.412 0.000 0.898 383 L HN 0.127 nan 8.230 nan 0.000 0.433 384 K N 0.819 121.413 120.400 0.323 0.000 2.001 384 K HA -0.293 4.047 4.320 0.035 0.000 0.214 384 K C 1.749 178.412 176.600 0.105 0.000 1.050 384 K CA 2.329 58.688 56.287 0.119 0.000 0.934 384 K CB -0.411 32.159 32.500 0.117 0.000 0.718 384 K HN 0.284 nan 8.250 nan 0.000 0.443 385 D N -1.189 119.294 120.400 0.137 0.000 2.158 385 D HA -0.217 4.444 4.640 0.035 0.000 0.197 385 D C 1.587 177.992 176.300 0.175 0.000 0.995 385 D CA 1.128 55.203 54.000 0.125 0.000 0.846 385 D CB -0.183 40.685 40.800 0.113 0.000 0.941 385 D HN 0.312 nan 8.370 nan 0.000 0.456 386 F N 0.138 120.114 119.950 0.043 0.000 2.748 386 F HA 0.202 4.744 4.527 0.024 0.000 0.299 386 F C 1.509 177.334 175.800 0.043 0.000 1.154 386 F CA 1.045 59.072 58.000 0.046 0.000 1.446 386 F CB 0.192 39.231 39.000 0.066 0.000 1.112 386 F HN 0.111 nan 8.300 nan 0.000 0.584 387 G N 1.300 110.176 108.800 0.127 0.000 2.248 387 G HA2 -0.196 3.785 3.960 0.035 0.000 0.263 387 G HA3 -0.196 3.785 3.960 0.035 0.000 0.263 387 G C -0.501 174.449 174.900 0.084 0.000 1.082 387 G CA 0.148 45.262 45.100 0.024 0.000 0.863 387 G HN 0.264 nan 8.290 nan 0.000 0.495 388 V N 1.348 121.363 119.914 0.167 0.000 2.347 388 V HA 0.365 4.505 4.120 0.035 0.000 0.280 388 V C 0.645 176.751 176.094 0.021 0.000 1.021 388 V CA -0.515 61.905 62.300 0.200 0.000 0.847 388 V CB 1.450 33.483 31.823 0.350 0.000 0.990 388 V HN 0.470 nan 8.190 nan 0.000 0.444 389 N N 3.242 121.971 118.700 0.048 0.000 2.238 389 N HA 0.132 4.893 4.740 0.035 0.000 0.222 389 N C -0.818 174.748 175.510 0.093 0.000 1.133 389 N CA -0.019 52.923 53.050 -0.180 0.000 0.854 389 N CB 0.679 39.057 38.487 -0.181 0.000 1.041 389 N HN 0.591 nan 8.380 nan 0.000 0.510 390 W N 0.938 122.346 121.300 0.179 0.000 3.127 390 W HA 0.649 5.330 4.660 0.034 0.000 0.330 390 W C -0.643 176.019 176.519 0.238 0.000 1.187 390 W CA -0.613 56.853 57.345 0.202 0.000 1.198 390 W CB 1.634 31.144 29.460 0.084 0.000 1.408 390 W HN -0.245 nan 8.180 nan 0.000 0.529 391 I N 1.877 122.682 120.570 0.392 0.000 2.828 391 I HA 0.456 4.646 4.170 0.035 0.000 0.295 391 I C -1.663 174.528 176.117 0.122 0.000 1.459 391 I CA -0.922 60.502 61.300 0.206 0.000 1.015 391 I CB 1.501 39.555 38.000 0.090 0.000 1.345 391 I HN 0.104 nan 8.210 nan 0.000 0.449 392 V N 6.975 126.930 119.914 0.069 0.000 2.481 392 V HA 0.538 4.679 4.120 0.035 0.000 0.286 392 V C -0.156 175.940 176.094 0.004 0.000 1.042 392 V CA -0.329 61.999 62.300 0.047 0.000 0.928 392 V CB 1.419 33.265 31.823 0.037 0.000 0.986 392 V HN 0.453 nan 8.190 nan 0.000 0.462 393 L N 2.910 124.132 121.223 -0.003 0.000 2.422 393 L HA 0.729 5.090 4.340 0.035 0.000 0.264 393 L C 0.782 177.645 176.870 -0.010 0.000 0.984 393 L CA -0.375 54.450 54.840 -0.024 0.000 0.819 393 L CB 2.122 44.143 42.059 -0.064 0.000 1.330 393 L HN 0.866 nan 8.230 nan 0.000 0.410 394 G N 0.509 109.307 108.800 -0.003 0.000 2.160 394 G HA2 -0.244 3.737 3.960 0.035 0.000 0.244 394 G HA3 -0.244 3.737 3.960 0.035 0.000 0.244 394 G C 0.153 175.044 174.900 -0.014 0.000 1.022 394 G CA 0.142 45.233 45.100 -0.015 0.000 0.741 394 G HN 0.804 nan 8.290 nan 0.000 0.508 395 H N 0.939 119.968 119.070 -0.068 0.000 2.757 395 H HA 0.342 4.920 4.556 0.036 0.000 0.370 395 H C 2.007 177.267 175.328 -0.113 0.000 1.172 395 H CA 0.902 56.898 56.048 -0.086 0.000 1.426 395 H CB 1.034 30.751 29.762 -0.074 0.000 1.438 395 H HN 0.344 nan 8.280 nan 0.000 0.612 396 S N 2.485 117.766 115.700 -0.698 0.000 2.419 396 S HA -0.164 4.327 4.470 0.035 0.000 0.233 396 S C 1.476 175.974 174.600 -0.170 0.000 1.016 396 S CA 1.438 59.408 58.200 -0.384 0.000 0.974 396 S CB -0.158 62.748 63.200 -0.489 0.000 0.786 396 S HN 0.751 nan 8.310 nan 0.000 0.492 397 E N 1.175 121.492 120.200 0.195 0.000 2.152 397 E HA 0.019 4.390 4.350 0.035 0.000 0.192 397 E C 2.465 178.896 176.600 -0.281 0.000 0.983 397 E CA 0.666 56.915 56.400 -0.251 0.000 0.818 397 E CB -0.073 29.522 29.700 -0.175 0.000 0.758 397 E HN 0.517 nan 8.360 nan 0.000 0.467 398 R N 0.638 121.174 120.500 0.060 0.000 2.073 398 R HA 0.032 4.393 4.340 0.035 0.000 0.229 398 R C 2.305 178.634 176.300 0.048 0.000 1.120 398 R CA 0.758 56.969 56.100 0.186 0.000 0.967 398 R CB -0.191 30.212 30.300 0.172 0.000 0.862 398 R HN 0.085 nan 8.270 nan 0.000 0.436 399 R N 0.401 120.883 120.500 -0.031 0.000 2.096 399 R HA -0.084 4.277 4.340 0.035 0.000 0.235 399 R C 2.180 178.427 176.300 -0.089 0.000 1.127 399 R CA 1.537 57.602 56.100 -0.057 0.000 0.968 399 R CB -0.185 30.065 30.300 -0.083 0.000 0.861 399 R HN 0.203 nan 8.270 nan 0.000 0.440 400 A N -0.108 122.604 122.820 -0.180 0.000 1.887 400 A HA -0.036 4.305 4.320 0.035 0.000 0.212 400 A C 1.516 179.034 177.584 -0.111 0.000 1.198 400 A CA 0.586 52.521 52.037 -0.171 0.000 0.628 400 A CB -0.214 18.631 19.000 -0.257 0.000 0.847 400 A HN 0.221 nan 8.150 nan 0.000 0.449 401 Y N -2.148 117.958 120.300 -0.323 0.000 2.397 401 Y HA 0.107 4.678 4.550 0.034 0.000 0.292 401 Y C 1.125 176.620 175.900 -0.675 0.000 1.115 401 Y CA -0.003 57.714 58.100 -0.638 0.000 1.208 401 Y CB -0.632 37.149 38.460 -1.132 0.000 1.046 401 Y HN 0.392 nan 8.280 nan 0.000 0.552 402 Y N -0.408 119.980 120.300 0.148 0.000 2.607 402 Y HA 0.500 5.072 4.550 0.037 0.000 0.266 402 Y C 1.654 177.582 175.900 0.047 0.000 1.178 402 Y CA -0.780 57.374 58.100 0.090 0.000 1.226 402 Y CB 0.227 38.734 38.460 0.077 0.000 1.144 402 Y HN 0.199 nan 8.280 nan 0.000 0.528 403 G N 0.545 109.402 108.800 0.094 0.000 2.160 403 G HA2 -0.324 3.656 3.960 0.035 0.000 0.251 403 G HA3 -0.324 3.656 3.960 0.035 0.000 0.251 403 G C -0.009 174.921 174.900 0.051 0.000 1.008 403 G CA 0.011 45.149 45.100 0.064 0.000 0.724 403 G HN 0.443 nan 8.290 nan 0.000 0.514 404 E N 1.297 121.528 120.200 0.051 0.000 2.257 404 E HA 0.441 4.812 4.350 0.035 0.000 0.278 404 E C 1.237 177.837 176.600 0.000 0.000 1.049 404 E CA 0.518 56.933 56.400 0.025 0.000 0.876 404 E CB 0.547 30.265 29.700 0.030 0.000 1.035 404 E HN 0.484 nan 8.360 nan 0.000 0.419 405 T N 0.988 115.539 114.554 -0.005 0.000 2.893 405 T HA 0.200 4.571 4.350 0.035 0.000 0.279 405 T C 1.096 175.783 174.700 -0.022 0.000 0.991 405 T CA -0.768 61.324 62.100 -0.013 0.000 0.950 405 T CB 0.819 69.683 68.868 -0.008 0.000 1.223 405 T HN 0.213 nan 8.240 nan 0.000 0.585 406 N N 0.857 119.543 118.700 -0.023 0.000 2.043 406 N HA -0.108 4.653 4.740 0.035 0.000 0.193 406 N C 1.720 177.215 175.510 -0.026 0.000 1.037 406 N CA 1.729 54.762 53.050 -0.028 0.000 0.851 406 N CB -0.610 37.861 38.487 -0.027 0.000 1.027 406 N HN 0.706 nan 8.380 nan 0.000 0.422 407 E N 0.624 120.813 120.200 -0.019 0.000 2.072 407 E HA 0.001 4.371 4.350 0.035 0.000 0.191 407 E C 2.130 178.716 176.600 -0.024 0.000 0.985 407 E CA 0.437 56.828 56.400 -0.017 0.000 0.801 407 E CB -0.321 29.374 29.700 -0.009 0.000 0.750 407 E HN 0.355 nan 8.360 nan 0.000 0.452 408 I N 0.148 120.704 120.570 -0.023 0.000 2.226 408 I HA -0.268 3.923 4.170 0.035 0.000 0.245 408 I C 2.052 178.144 176.117 -0.043 0.000 1.100 408 I CA 0.798 62.080 61.300 -0.031 0.000 1.374 408 I CB -0.121 37.866 38.000 -0.021 0.000 1.057 408 I HN 0.010 nan 8.210 nan 0.000 0.413 409 V N 0.797 120.687 119.914 -0.040 0.000 2.261 409 V HA -0.317 3.824 4.120 0.035 0.000 0.246 409 V C 2.706 178.763 176.094 -0.061 0.000 1.047 409 V CA 1.985 64.254 62.300 -0.050 0.000 1.015 409 V CB -1.065 30.730 31.823 -0.047 0.000 0.642 409 V HN 0.515 nan 8.190 nan 0.000 0.446 410 A N 0.007 122.796 122.820 -0.051 0.000 1.927 410 A HA -0.325 4.016 4.320 0.035 0.000 0.220 410 A C 1.933 179.481 177.584 -0.060 0.000 1.185 410 A CA 2.485 54.491 52.037 -0.052 0.000 0.639 410 A CB -0.682 18.300 19.000 -0.030 0.000 0.820 410 A HN 0.589 nan 8.150 nan 0.000 0.451 411 D N -0.828 119.539 120.400 -0.055 0.000 2.162 411 D HA -0.030 4.631 4.640 0.035 0.000 0.203 411 D C 1.956 178.207 176.300 -0.081 0.000 0.967 411 D CA 1.115 55.080 54.000 -0.058 0.000 0.840 411 D CB -0.247 40.524 40.800 -0.049 0.000 0.972 411 D HN 0.499 nan 8.370 nan 0.000 0.482 412 K N 0.308 120.653 120.400 -0.091 0.000 2.097 412 K HA -0.052 4.289 4.320 0.035 0.000 0.206 412 K C 2.042 178.560 176.600 -0.136 0.000 1.049 412 K CA 0.514 56.730 56.287 -0.118 0.000 0.933 412 K CB 0.005 32.436 32.500 -0.114 0.000 0.717 412 K HN -0.022 nan 8.250 nan 0.000 0.442 413 V N 1.105 120.945 119.914 -0.123 0.000 2.453 413 V HA -0.214 3.927 4.120 0.035 0.000 0.247 413 V C 2.247 178.254 176.094 -0.146 0.000 1.048 413 V CA 1.891 64.105 62.300 -0.145 0.000 1.049 413 V CB -0.387 31.347 31.823 -0.149 0.000 0.672 413 V HN 0.350 nan 8.190 nan 0.000 0.457 414 A N 0.022 122.771 122.820 -0.118 0.000 1.877 414 A HA -0.131 4.210 4.320 0.035 0.000 0.216 414 A C 2.439 179.972 177.584 -0.084 0.000 1.186 414 A CA 2.095 54.074 52.037 -0.097 0.000 0.620 414 A CB -0.837 18.122 19.000 -0.069 0.000 0.822 414 A HN 0.556 nan 8.150 nan 0.000 0.443 415 A N -0.087 122.679 122.820 -0.090 0.000 1.883 415 A HA 0.109 4.450 4.320 0.035 0.000 0.217 415 A C 2.544 180.070 177.584 -0.095 0.000 1.186 415 A CA 2.391 54.377 52.037 -0.084 0.000 0.624 415 A CB -1.148 17.792 19.000 -0.099 0.000 0.822 415 A HN 1.107 nan 8.150 nan 0.000 0.444 416 A N -0.768 121.950 122.820 -0.171 0.000 1.877 416 A HA -0.033 4.308 4.320 0.035 0.000 0.216 416 A C 2.257 179.834 177.584 -0.011 0.000 1.186 416 A CA 1.855 53.752 52.037 -0.234 0.000 0.620 416 A CB -1.048 17.721 19.000 -0.385 0.000 0.822 416 A HN 0.423 nan 8.150 nan 0.000 0.443 417 V N -0.148 119.728 119.914 -0.062 0.000 2.407 417 V HA -0.251 3.890 4.120 0.035 0.000 0.248 417 V C 3.022 179.114 176.094 -0.004 0.000 1.055 417 V CA 1.878 64.150 62.300 -0.046 0.000 1.049 417 V CB -1.049 30.700 31.823 -0.124 0.000 0.662 417 V HN 0.627 nan 8.190 nan 0.000 0.455 418 A N -1.096 121.719 122.820 -0.008 0.000 2.024 418 A HA -0.178 4.163 4.320 0.035 0.000 0.220 418 A C 2.286 179.896 177.584 0.043 0.000 1.164 418 A CA 2.077 54.117 52.037 0.006 0.000 0.643 418 A CB -0.397 18.600 19.000 -0.005 0.000 0.806 418 A HN 0.503 nan 8.150 nan 0.000 0.451 419 S N -1.840 113.923 115.700 0.105 0.000 2.605 419 S HA 0.375 4.866 4.470 0.035 0.000 0.217 419 S C 1.356 176.038 174.600 0.137 0.000 0.958 419 S CA 0.718 59.021 58.200 0.172 0.000 0.919 419 S CB 0.086 63.497 63.200 0.353 0.000 0.780 419 S HN 1.535 nan 8.310 nan 0.000 0.507 420 G N 1.074 109.924 108.800 0.084 0.000 2.159 420 G HA2 -0.264 3.717 3.960 0.035 0.000 0.256 420 G HA3 -0.264 3.717 3.960 0.035 0.000 0.256 420 G C 0.055 174.916 174.900 -0.065 0.000 0.977 420 G CA -0.148 44.943 45.100 -0.014 0.000 0.652 420 G HN 0.429 nan 8.290 nan 0.000 0.531 421 F N 0.452 120.330 119.950 -0.121 0.000 2.435 421 F HA 0.641 5.188 4.527 0.033 0.000 0.316 421 F C 1.393 177.000 175.800 -0.321 0.000 1.220 421 F CA -0.325 57.566 58.000 -0.182 0.000 1.241 421 F CB 0.468 39.392 39.000 -0.128 0.000 1.234 421 F HN -0.079 nan 8.300 nan 0.000 0.569 422 M N 2.637 122.029 119.600 -0.347 0.000 2.066 422 M HA 0.328 4.829 4.480 0.035 0.000 0.340 422 M C -1.054 174.965 176.300 -0.468 0.000 1.053 422 M CA -0.500 54.379 55.300 -0.701 0.000 0.983 422 M CB 0.967 32.576 32.600 -1.652 0.000 1.520 422 M HN 0.141 nan 8.290 nan 0.000 0.428 423 V N 4.784 124.540 119.914 -0.263 0.000 2.644 423 V HA 0.447 4.588 4.120 0.035 0.000 0.295 423 V C 0.302 176.359 176.094 -0.061 0.000 1.053 423 V CA -0.492 61.736 62.300 -0.121 0.000 0.987 423 V CB 2.004 33.744 31.823 -0.139 0.000 1.006 423 V HN 0.699 nan 8.190 nan 0.000 0.472 424 I N 3.501 124.093 120.570 0.036 0.000 2.555 424 I HA 0.441 4.632 4.170 0.035 0.000 0.275 424 I C 0.444 176.578 176.117 0.028 0.000 1.082 424 I CA -0.332 61.013 61.300 0.074 0.000 1.167 424 I CB 1.101 39.196 38.000 0.158 0.000 1.312 424 I HN 0.691 nan 8.210 nan 0.000 0.493 425 A N 5.334 128.145 122.820 -0.014 0.000 2.347 425 A HA 0.413 4.754 4.320 0.035 0.000 0.287 425 A C 0.008 177.577 177.584 -0.025 0.000 1.199 425 A CA -0.226 51.789 52.037 -0.035 0.000 0.851 425 A CB -0.110 18.848 19.000 -0.070 0.000 1.118 425 A HN 0.733 nan 8.150 nan 0.000 0.525 426 C N 3.746 123.022 119.300 -0.039 0.000 2.388 426 C HA 0.717 5.198 4.460 0.035 0.000 0.362 426 C C 0.544 175.473 174.990 -0.101 0.000 1.266 426 C CA -0.452 58.518 59.018 -0.080 0.000 2.028 426 C CB -0.940 26.720 27.740 -0.134 0.000 2.440 426 C HN 0.767 nan 8.230 nan 0.000 0.547 427 I N 0.296 120.800 120.570 -0.110 0.000 3.095 427 I HA 1.023 5.214 4.170 0.035 0.000 0.310 427 I C -0.211 175.816 176.117 -0.149 0.000 1.196 427 I CA -0.518 60.725 61.300 -0.095 0.000 0.985 427 I CB 2.255 40.234 38.000 -0.035 0.000 1.250 427 I HN 0.842 nan 8.210 nan 0.000 0.446 428 G N 2.108 110.843 108.800 -0.108 0.000 2.358 428 G HA2 0.341 4.322 3.960 0.035 0.000 0.303 428 G HA3 0.341 4.322 3.960 0.035 0.000 0.303 428 G C -2.093 172.779 174.900 -0.046 0.000 1.537 428 G CA -0.601 44.390 45.100 -0.181 0.000 0.928 428 G HN 1.040 nan 8.290 nan 0.000 0.656 429 E N -0.075 120.167 120.200 0.070 0.000 2.221 429 E HA 0.724 5.095 4.350 0.035 0.000 0.268 429 E C 0.265 176.986 176.600 0.201 0.000 0.933 429 E CA -0.234 56.250 56.400 0.140 0.000 0.809 429 E CB 1.747 31.563 29.700 0.193 0.000 1.190 429 E HN 0.787 nan 8.360 nan 0.000 0.406 430 T N -0.122 114.511 114.554 0.132 0.000 2.810 430 T HA 0.180 4.550 4.350 0.035 0.000 0.277 430 T C 1.370 176.186 174.700 0.193 0.000 0.973 430 T CA -0.623 61.560 62.100 0.139 0.000 0.949 430 T CB 0.715 69.621 68.868 0.064 0.000 1.075 430 T HN 0.439 nan 8.240 nan 0.000 0.537 431 L N 0.539 121.872 121.223 0.184 0.000 2.013 431 L HA -0.125 4.236 4.340 0.035 0.000 0.212 431 L C 2.971 179.871 176.870 0.049 0.000 1.073 431 L CA 1.837 56.767 54.840 0.150 0.000 0.753 431 L CB -0.867 41.278 42.059 0.142 0.000 0.890 431 L HN 0.740 nan 8.230 nan 0.000 0.432 432 Q N -0.538 119.286 119.800 0.041 0.000 2.002 432 Q HA -0.262 4.099 4.340 0.035 0.000 0.204 432 Q C 2.079 178.078 176.000 -0.001 0.000 0.988 432 Q CA 2.310 58.122 55.803 0.016 0.000 0.843 432 Q CB -0.261 28.488 28.738 0.018 0.000 0.908 432 Q HN 0.675 nan 8.270 nan 0.000 0.420 433 E N 0.307 120.513 120.200 0.009 0.000 2.110 433 E HA -0.232 4.139 4.350 0.035 0.000 0.193 433 E C 2.020 178.600 176.600 -0.033 0.000 0.988 433 E CA 1.226 57.625 56.400 -0.001 0.000 0.804 433 E CB -0.162 29.549 29.700 0.018 0.000 0.745 433 E HN 0.210 nan 8.360 nan 0.000 0.458 434 R N 1.627 122.090 120.500 -0.063 0.000 2.062 434 R HA -0.083 4.278 4.340 0.035 0.000 0.229 434 R C 1.914 178.112 176.300 -0.170 0.000 1.128 434 R CA 1.358 57.346 56.100 -0.186 0.000 0.960 434 R CB -0.107 29.920 30.300 -0.455 0.000 0.855 434 R HN 0.014 nan 8.270 nan 0.000 0.432 435 E N 0.487 120.615 120.200 -0.119 0.000 2.333 435 E HA -0.104 4.267 4.350 0.035 0.000 0.198 435 E C 1.042 177.604 176.600 -0.064 0.000 1.007 435 E CA 1.454 57.800 56.400 -0.089 0.000 0.845 435 E CB 0.139 29.810 29.700 -0.049 0.000 0.766 435 E HN 0.596 nan 8.360 nan 0.000 0.507 436 S N -1.289 114.379 115.700 -0.053 0.000 2.539 436 S HA 0.325 4.816 4.470 0.035 0.000 0.221 436 S C 1.227 175.804 174.600 -0.039 0.000 0.987 436 S CA 0.120 58.298 58.200 -0.037 0.000 0.929 436 S CB 0.993 64.180 63.200 -0.023 0.000 0.832 436 S HN 0.248 nan 8.310 nan 0.000 0.492 437 G N 1.626 110.392 108.800 -0.056 0.000 2.212 437 G HA2 -0.256 3.725 3.960 0.035 0.000 0.255 437 G HA3 -0.256 3.725 3.960 0.035 0.000 0.255 437 G C 0.439 175.318 174.900 -0.035 0.000 1.062 437 G CA 0.124 45.193 45.100 -0.052 0.000 0.815 437 G HN 0.466 nan 8.290 nan 0.000 0.497 438 R N -0.812 119.669 120.500 -0.032 0.000 2.362 438 R HA 0.260 4.621 4.340 0.035 0.000 0.227 438 R C 2.586 178.884 176.300 -0.004 0.000 0.905 438 R CA 0.957 57.049 56.100 -0.014 0.000 1.067 438 R CB -0.133 30.161 30.300 -0.009 0.000 1.078 438 R HN 0.330 nan 8.270 nan 0.000 0.516 439 T N 0.508 115.057 114.554 -0.008 0.000 2.620 439 T HA -0.317 4.054 4.350 0.035 0.000 0.267 439 T C 1.828 176.545 174.700 0.028 0.000 1.044 439 T CA 2.027 64.143 62.100 0.027 0.000 1.161 439 T CB -0.296 68.579 68.868 0.012 0.000 0.862 439 T HN 0.437 nan 8.240 nan 0.000 0.438 440 A N 0.837 123.661 122.820 0.007 0.000 1.858 440 A HA -0.068 4.272 4.320 0.035 0.000 0.216 440 A C 2.619 180.199 177.584 -0.007 0.000 1.190 440 A CA 1.929 53.968 52.037 0.003 0.000 0.617 440 A CB -1.039 17.965 19.000 0.007 0.000 0.827 440 A HN 0.400 nan 8.150 nan 0.000 0.443 441 V N -0.472 119.440 119.914 -0.003 0.000 2.255 441 V HA -0.262 3.879 4.120 0.035 0.000 0.247 441 V C 2.450 178.531 176.094 -0.022 0.000 1.051 441 V CA 2.111 64.407 62.300 -0.008 0.000 1.018 441 V CB -1.424 30.398 31.823 -0.001 0.000 0.641 441 V HN 0.311 nan 8.190 nan 0.000 0.445 442 V N 0.837 120.746 119.914 -0.010 0.000 2.237 442 V HA -0.220 3.921 4.120 0.035 0.000 0.245 442 V C 2.694 178.772 176.094 -0.027 0.000 1.046 442 V CA 2.292 64.586 62.300 -0.010 0.000 1.007 442 V CB -0.527 31.304 31.823 0.013 0.000 0.638 442 V HN 0.566 nan 8.190 nan 0.000 0.445 443 V N -1.297 118.613 119.914 -0.007 0.000 2.343 443 V HA -0.215 3.926 4.120 0.035 0.000 0.247 443 V C 2.235 178.242 176.094 -0.146 0.000 1.051 443 V CA 1.894 64.177 62.300 -0.028 0.000 1.036 443 V CB -0.847 31.012 31.823 0.060 0.000 0.654 443 V HN 0.438 nan 8.190 nan 0.000 0.451 444 L N 0.294 121.403 121.223 -0.190 0.000 2.079 444 L HA -0.172 4.189 4.340 0.035 0.000 0.210 444 L C 2.809 179.433 176.870 -0.410 0.000 1.081 444 L CA 2.436 57.024 54.840 -0.420 0.000 0.752 444 L CB -1.352 40.534 42.059 -0.289 0.000 0.896 444 L HN 0.448 nan 8.230 nan 0.000 0.433 445 T N -0.478 113.960 114.554 -0.195 0.000 2.622 445 T HA -0.266 4.105 4.350 0.035 0.000 0.266 445 T C 1.879 176.500 174.700 -0.132 0.000 1.047 445 T CA 1.624 63.651 62.100 -0.122 0.000 1.159 445 T CB -0.227 68.605 68.868 -0.060 0.000 0.863 445 T HN 0.419 nan 8.240 nan 0.000 0.422 446 Q N 0.159 119.887 119.800 -0.120 0.000 2.077 446 Q HA -0.076 4.285 4.340 0.035 0.000 0.206 446 Q C 2.385 178.311 176.000 -0.123 0.000 0.989 446 Q CA 1.447 57.190 55.803 -0.099 0.000 0.853 446 Q CB -0.404 28.286 28.738 -0.080 0.000 0.907 446 Q HN 0.500 nan 8.270 nan 0.000 0.418 447 I N 0.333 120.774 120.570 -0.214 0.000 2.315 447 I HA -0.254 3.937 4.170 0.035 0.000 0.248 447 I C 2.143 178.141 176.117 -0.199 0.000 1.117 447 I CA 0.890 62.058 61.300 -0.221 0.000 1.404 447 I CB -0.107 37.671 38.000 -0.370 0.000 1.071 447 I HN 0.183 nan 8.210 nan 0.000 0.419 448 A N 0.661 123.292 122.820 -0.315 0.000 1.902 448 A HA -0.165 4.175 4.320 0.035 0.000 0.217 448 A C 2.497 180.111 177.584 0.050 0.000 1.181 448 A CA 1.643 53.638 52.037 -0.070 0.000 0.623 448 A CB -1.022 17.964 19.000 -0.024 0.000 0.818 448 A HN 0.531 nan 8.150 nan 0.000 0.443 449 A N 0.389 123.206 122.820 -0.006 0.000 1.884 449 A HA -0.201 4.139 4.320 0.035 0.000 0.219 449 A C 2.128 179.727 177.584 0.025 0.000 1.197 449 A CA 1.785 53.828 52.037 0.011 0.000 0.637 449 A CB -0.799 18.193 19.000 -0.014 0.000 0.827 449 A HN 0.527 nan 8.150 nan 0.000 0.450 450 I N -0.419 120.156 120.570 0.009 0.000 2.069 450 I HA -0.366 3.825 4.170 0.035 0.000 0.237 450 I C 3.049 179.211 176.117 0.075 0.000 1.053 450 I CA 1.509 62.809 61.300 0.000 0.000 1.311 450 I CB -0.765 37.216 38.000 -0.031 0.000 1.030 450 I HN 0.401 nan 8.210 nan 0.000 0.398 451 A N 1.210 124.177 122.820 0.245 0.000 1.917 451 A HA -0.333 4.008 4.320 0.035 0.000 0.219 451 A C 2.263 180.039 177.584 0.320 0.000 1.182 451 A CA 2.593 54.929 52.037 0.498 0.000 0.633 451 A CB -0.722 18.724 19.000 0.744 0.000 0.819 451 A HN 0.491 nan 8.150 nan 0.000 0.448 452 K N 0.100 120.635 120.400 0.225 0.000 2.160 452 K HA -0.185 4.156 4.320 0.035 0.000 0.206 452 K C 1.627 178.290 176.600 0.105 0.000 1.047 452 K CA 2.229 58.608 56.287 0.153 0.000 0.930 452 K CB -0.264 32.303 32.500 0.113 0.000 0.720 452 K HN 0.402 nan 8.250 nan 0.000 0.450 453 K N -0.255 120.189 120.400 0.073 0.000 2.366 453 K HA 0.148 4.489 4.320 0.035 0.000 0.198 453 K C 0.023 176.638 176.600 0.025 0.000 1.044 453 K CA 0.377 56.682 56.287 0.031 0.000 0.973 453 K CB 0.070 32.566 32.500 -0.006 0.000 0.767 453 K HN 0.113 nan 8.250 nan 0.000 0.475 454 L N -0.013 121.242 121.223 0.054 0.000 2.365 454 L HA 0.374 4.735 4.340 0.035 0.000 0.267 454 L C -0.004 176.947 176.870 0.135 0.000 1.033 454 L CA -1.020 53.841 54.840 0.034 0.000 0.802 454 L CB 1.162 43.153 42.059 -0.113 0.000 1.267 454 L HN -0.193 nan 8.230 nan 0.000 0.457 455 K N -0.292 120.181 120.400 0.122 0.000 2.258 455 K HA 0.320 4.661 4.320 0.035 0.000 0.236 455 K C 0.306 177.061 176.600 0.258 0.000 1.008 455 K CA -0.825 55.554 56.287 0.154 0.000 0.869 455 K CB 2.037 34.587 32.500 0.084 0.000 1.171 455 K HN 0.303 nan 8.250 nan 0.000 0.447 456 K N 0.883 121.408 120.400 0.209 0.000 2.044 456 K HA -0.218 4.123 4.320 0.035 0.000 0.210 456 K C 1.809 178.555 176.600 0.243 0.000 1.049 456 K CA 2.067 58.490 56.287 0.227 0.000 0.927 456 K CB -0.211 32.342 32.500 0.089 0.000 0.713 456 K HN 0.675 nan 8.250 nan 0.000 0.443 457 A N 1.279 124.183 122.820 0.140 0.000 1.972 457 A HA -0.199 4.142 4.320 0.035 0.000 0.219 457 A C 1.474 179.116 177.584 0.098 0.000 1.169 457 A CA 2.017 54.117 52.037 0.104 0.000 0.635 457 A CB -0.570 18.464 19.000 0.057 0.000 0.810 457 A HN 0.385 nan 8.150 nan 0.000 0.446 458 D N -0.795 119.653 120.400 0.080 0.000 2.190 458 D HA -0.207 4.454 4.640 0.035 0.000 0.200 458 D C 1.396 177.632 176.300 -0.107 0.000 0.992 458 D CA 1.086 55.061 54.000 -0.042 0.000 0.854 458 D CB -0.476 40.257 40.800 -0.112 0.000 0.936 458 D HN 0.761 nan 8.370 nan 0.000 0.462 459 W N 1.705 123.007 121.300 0.003 0.000 2.364 459 W HA -0.036 4.646 4.660 0.036 0.000 0.281 459 W C 2.555 179.071 176.519 -0.005 0.000 1.219 459 W CA 1.016 58.366 57.345 0.008 0.000 1.220 459 W CB -0.608 28.867 29.460 0.024 0.000 1.127 459 W HN -0.036 nan 8.180 nan 0.000 0.556 460 A N 0.314 123.213 122.820 0.131 0.000 2.024 460 A HA -0.186 4.154 4.320 0.035 0.000 0.220 460 A C 1.821 179.394 177.584 -0.018 0.000 1.164 460 A CA 1.392 53.467 52.037 0.063 0.000 0.643 460 A CB -0.470 18.556 19.000 0.043 0.000 0.806 460 A HN 0.319 nan 8.150 nan 0.000 0.451 461 K N -0.529 119.822 120.400 -0.081 0.000 2.387 461 K HA 0.266 4.607 4.320 0.035 0.000 0.198 461 K C -0.664 175.809 176.600 -0.212 0.000 1.022 461 K CA -0.043 56.143 56.287 -0.169 0.000 1.128 461 K CB 0.505 32.904 32.500 -0.168 0.000 0.853 461 K HN 0.267 nan 8.250 nan 0.000 0.523 462 V N 1.566 121.383 119.914 -0.161 0.000 2.513 462 V HA 0.296 4.437 4.120 0.035 0.000 0.299 462 V C -0.246 175.834 176.094 -0.024 0.000 1.035 462 V CA -0.868 61.332 62.300 -0.165 0.000 0.889 462 V CB 2.140 33.762 31.823 -0.335 0.000 0.988 462 V HN -0.199 nan 8.190 nan 0.000 0.440 463 V N 5.415 125.322 119.914 -0.012 0.000 2.656 463 V HA 0.532 4.673 4.120 0.035 0.000 0.307 463 V C -0.462 175.678 176.094 0.077 0.000 1.051 463 V CA -0.528 61.819 62.300 0.078 0.000 0.893 463 V CB 2.065 33.966 31.823 0.130 0.000 0.999 463 V HN 0.597 nan 8.190 nan 0.000 0.426 464 I N 3.555 124.189 120.570 0.107 0.000 2.412 464 I HA 0.715 4.906 4.170 0.035 0.000 0.296 464 I C 0.243 176.401 176.117 0.068 0.000 0.987 464 I CA -0.430 60.919 61.300 0.083 0.000 1.180 464 I CB 1.844 39.910 38.000 0.109 0.000 1.340 464 I HN 0.699 nan 8.210 nan 0.000 0.455 465 A N 6.325 129.171 122.820 0.043 0.000 2.319 465 A HA 0.456 4.797 4.320 0.035 0.000 0.310 465 A C -1.237 176.345 177.584 -0.003 0.000 1.152 465 A CA -0.493 51.567 52.037 0.038 0.000 0.783 465 A CB 0.736 19.759 19.000 0.039 0.000 1.184 465 A HN 0.618 nan 8.150 nan 0.000 0.474 466 Y N 2.563 122.791 120.300 -0.120 0.000 2.383 466 Y HA 0.457 5.028 4.550 0.035 0.000 0.344 466 Y C -0.046 175.772 175.900 -0.136 0.000 0.986 466 Y CA -0.324 57.704 58.100 -0.121 0.000 1.175 466 Y CB 0.790 39.161 38.460 -0.147 0.000 1.152 466 Y HN 0.687 nan 8.280 nan 0.000 0.511 467 E N 8.317 128.034 120.200 -0.804 0.000 2.092 467 E HA 0.247 4.618 4.350 0.035 0.000 0.271 467 E C -2.714 173.267 176.600 -1.032 0.000 0.919 467 E CA -2.531 53.381 56.400 -0.812 0.000 0.760 467 E CB 0.962 30.326 29.700 -0.559 0.000 1.106 467 E HN 0.441 nan 8.360 nan 0.000 0.408 468 P HA -0.015 nan 4.420 nan 0.000 0.249 468 P C 0.806 177.599 177.300 -0.845 0.000 1.737 468 P CA -0.053 62.484 63.100 -0.938 0.000 1.128 468 P CB 0.404 31.586 31.700 -0.864 0.000 1.942 469 V N 2.775 122.396 119.914 -0.487 0.000 2.469 469 V HA -0.192 3.949 4.120 0.035 0.000 0.251 469 V C 2.210 178.218 176.094 -0.144 0.000 1.064 469 V CA 1.821 63.955 62.300 -0.277 0.000 1.066 469 V CB -1.349 30.381 31.823 -0.156 0.000 0.667 469 V HN 0.583 nan 8.190 nan 0.000 0.461 470 W N 0.443 121.713 121.300 -0.049 0.000 2.538 470 W HA 0.108 4.789 4.660 0.036 0.000 0.254 470 W C 1.657 178.184 176.519 0.014 0.000 1.249 470 W CA 0.755 58.097 57.345 -0.005 0.000 1.253 470 W CB -0.567 28.906 29.460 0.023 0.000 1.130 470 W HN 0.317 nan 8.180 nan 0.000 0.618 471 A N 0.766 123.334 122.820 -0.421 0.000 2.343 471 A HA 0.273 4.614 4.320 0.035 0.000 0.223 471 A C 0.756 178.208 177.584 -0.221 0.000 1.214 471 A CA -0.314 51.478 52.037 -0.409 0.000 0.900 471 A CB -0.408 17.998 19.000 -0.989 0.000 0.942 471 A HN 0.183 nan 8.150 nan 0.000 0.507 472 I N 1.491 121.934 120.570 -0.211 0.000 2.329 472 I HA 0.324 4.515 4.170 0.035 0.000 0.295 472 I C 1.196 177.283 176.117 -0.051 0.000 1.109 472 I CA 0.442 61.660 61.300 -0.137 0.000 1.297 472 I CB -0.020 37.880 38.000 -0.168 0.000 1.433 472 I HN 0.370 nan 8.210 nan 0.000 0.509 473 G N 4.400 113.183 108.800 -0.028 0.000 2.367 473 G HA2 -0.250 3.731 3.960 0.035 0.000 0.295 473 G HA3 -0.250 3.731 3.960 0.035 0.000 0.295 473 G C 0.385 175.298 174.900 0.023 0.000 1.019 473 G CA 0.499 45.601 45.100 0.004 0.000 1.224 473 G HN 0.808 nan 8.290 nan 0.000 0.510 474 T N -3.073 111.502 114.554 0.035 0.000 3.403 474 T HA 0.494 4.865 4.350 0.035 0.000 0.308 474 T C 1.850 176.593 174.700 0.072 0.000 0.952 474 T CA 1.059 63.196 62.100 0.063 0.000 0.970 474 T CB 0.586 69.514 68.868 0.101 0.000 1.189 474 T HN 2.116 nan 8.240 nan 0.000 0.528 475 G N 2.088 110.921 108.800 0.056 0.000 2.258 475 G HA2 -0.282 3.699 3.960 0.035 0.000 0.274 475 G HA3 -0.282 3.699 3.960 0.035 0.000 0.274 475 G C -0.112 174.838 174.900 0.083 0.000 1.021 475 G CA 0.467 45.601 45.100 0.057 0.000 0.798 475 G HN 0.676 nan 8.290 nan 0.000 0.507 476 K N -0.773 119.690 120.400 0.104 0.000 2.156 476 K HA 0.663 5.004 4.320 0.035 0.000 0.250 476 K C -0.420 176.257 176.600 0.128 0.000 0.955 476 K CA -0.875 55.513 56.287 0.168 0.000 0.855 476 K CB 2.742 35.431 32.500 0.316 0.000 1.101 476 K HN 0.014 nan 8.250 nan 0.000 0.434 477 V N 1.721 121.744 119.914 0.181 0.000 2.444 477 V HA 0.363 4.504 4.120 0.035 0.000 0.294 477 V C -0.328 175.895 176.094 0.215 0.000 1.022 477 V CA -0.984 61.396 62.300 0.134 0.000 0.850 477 V CB 1.421 33.307 31.823 0.106 0.000 0.992 477 V HN 0.909 nan 8.190 nan 0.000 0.426 478 A N 3.647 126.543 122.820 0.126 0.000 2.327 478 A HA 0.777 5.118 4.320 0.035 0.000 0.283 478 A C 0.492 178.187 177.584 0.184 0.000 1.127 478 A CA -0.074 52.106 52.037 0.239 0.000 0.810 478 A CB 0.721 19.805 19.000 0.139 0.000 1.066 478 A HN 0.977 nan 8.150 nan 0.000 0.492 479 T N -0.397 114.274 114.554 0.194 0.000 2.945 479 T HA 0.589 4.960 4.350 0.035 0.000 0.286 479 T C -2.154 172.564 174.700 0.031 0.000 1.025 479 T CA -1.887 60.268 62.100 0.091 0.000 1.039 479 T CB 1.472 70.389 68.868 0.082 0.000 1.068 479 T HN 0.256 nan 8.240 nan 0.000 0.497 480 P HA -0.085 nan 4.420 nan 0.000 0.218 480 P C 1.230 178.486 177.300 -0.074 0.000 1.148 480 P CA 1.108 64.148 63.100 -0.099 0.000 0.822 480 P CB 0.064 31.717 31.700 -0.078 0.000 0.784 481 Q N -0.659 119.129 119.800 -0.020 0.000 2.137 481 Q HA -0.079 4.282 4.340 0.035 0.000 0.198 481 Q C 2.341 178.354 176.000 0.022 0.000 0.960 481 Q CA 1.250 57.047 55.803 -0.010 0.000 0.847 481 Q CB -0.839 27.900 28.738 0.002 0.000 0.915 481 Q HN 0.348 nan 8.270 nan 0.000 0.448 482 Q N 0.008 119.855 119.800 0.077 0.000 2.096 482 Q HA -0.150 4.210 4.340 0.035 0.000 0.204 482 Q C 2.031 178.127 176.000 0.159 0.000 0.982 482 Q CA 1.447 57.341 55.803 0.152 0.000 0.850 482 Q CB -0.255 28.662 28.738 0.298 0.000 0.901 482 Q HN 0.452 nan 8.270 nan 0.000 0.422 483 A N 0.763 123.655 122.820 0.120 0.000 1.858 483 A HA -0.291 4.049 4.320 0.035 0.000 0.216 483 A C 2.042 179.642 177.584 0.026 0.000 1.190 483 A CA 1.755 53.862 52.037 0.117 0.000 0.617 483 A CB -0.773 18.093 19.000 -0.225 0.000 0.827 483 A HN 0.347 nan 8.150 nan 0.000 0.443 484 Q N 0.282 120.029 119.800 -0.088 0.000 2.112 484 Q HA -0.248 4.113 4.340 0.035 0.000 0.206 484 Q C 1.939 177.933 176.000 -0.009 0.000 0.987 484 Q CA 2.556 58.303 55.803 -0.093 0.000 0.858 484 Q CB -0.455 28.224 28.738 -0.098 0.000 0.905 484 Q HN 0.753 nan 8.270 nan 0.000 0.420 485 E N -0.815 119.381 120.200 -0.006 0.000 2.051 485 E HA -0.222 4.149 4.350 0.035 0.000 0.192 485 E C 1.794 178.379 176.600 -0.025 0.000 0.991 485 E CA 1.243 57.639 56.400 -0.007 0.000 0.799 485 E CB -0.329 29.372 29.700 0.003 0.000 0.748 485 E HN 0.491 nan 8.360 nan 0.000 0.449 486 A N 0.836 123.609 122.820 -0.079 0.000 1.933 486 A HA -0.185 4.156 4.320 0.035 0.000 0.218 486 A C 1.969 179.440 177.584 -0.189 0.000 1.175 486 A CA 1.463 53.349 52.037 -0.252 0.000 0.628 486 A CB -0.877 17.670 19.000 -0.755 0.000 0.814 486 A HN 0.423 nan 8.150 nan 0.000 0.444 487 H N -0.973 117.976 119.070 -0.201 0.000 2.423 487 H HA -0.023 4.554 4.556 0.034 0.000 0.297 487 H C 2.424 177.729 175.328 -0.039 0.000 1.075 487 H CA 1.042 57.043 56.048 -0.079 0.000 1.342 487 H CB 0.089 29.838 29.762 -0.023 0.000 1.395 487 H HN 0.572 nan 8.280 nan 0.000 0.530 488 A N 1.342 124.210 122.820 0.079 0.000 2.016 488 A HA -0.071 4.270 4.320 0.035 0.000 0.217 488 A C 2.402 180.007 177.584 0.036 0.000 1.162 488 A CA 0.760 52.824 52.037 0.045 0.000 0.662 488 A CB -0.417 18.595 19.000 0.020 0.000 0.812 488 A HN 0.364 nan 8.150 nan 0.000 0.450 489 L N -1.055 120.179 121.223 0.019 0.000 2.141 489 L HA 0.002 4.363 4.340 0.035 0.000 0.209 489 L C 1.979 178.889 176.870 0.066 0.000 1.094 489 L CA 1.686 56.545 54.840 0.032 0.000 0.763 489 L CB -0.657 41.410 42.059 0.013 0.000 0.908 489 L HN 0.295 nan 8.230 nan 0.000 0.437 490 I N -0.302 120.286 120.570 0.031 0.000 2.252 490 I HA -0.202 3.989 4.170 0.035 0.000 0.245 490 I C 2.894 179.091 176.117 0.135 0.000 1.102 490 I CA 1.386 62.722 61.300 0.061 0.000 1.385 490 I CB -0.434 37.568 38.000 0.003 0.000 1.064 490 I HN 0.316 nan 8.210 nan 0.000 0.414 491 R N 0.790 121.343 120.500 0.089 0.000 2.120 491 R HA -0.129 4.232 4.340 0.035 0.000 0.234 491 R C 2.360 178.700 176.300 0.066 0.000 1.123 491 R CA 1.694 57.841 56.100 0.078 0.000 0.975 491 R CB -0.006 30.328 30.300 0.057 0.000 0.866 491 R HN 0.297 nan 8.270 nan 0.000 0.446 492 S N -0.353 115.392 115.700 0.075 0.000 2.406 492 S HA -0.153 4.338 4.470 0.035 0.000 0.228 492 S C 1.179 175.808 174.600 0.048 0.000 1.020 492 S CA 0.980 59.205 58.200 0.041 0.000 0.965 492 S CB -0.363 62.861 63.200 0.040 0.000 0.798 492 S HN 0.557 nan 8.310 nan 0.000 0.488 493 W N 2.556 123.822 121.300 -0.057 0.000 2.358 493 W HA -0.173 4.508 4.660 0.035 0.000 0.303 493 W C 1.876 178.328 176.519 -0.112 0.000 1.208 493 W CA 1.099 58.405 57.345 -0.064 0.000 1.274 493 W CB -0.358 29.079 29.460 -0.040 0.000 1.138 493 W HN -0.006 nan 8.180 nan 0.000 0.515 494 V N 0.141 120.126 119.914 0.119 0.000 2.261 494 V HA -0.357 3.784 4.120 0.035 0.000 0.246 494 V C 2.461 178.339 176.094 -0.360 0.000 1.047 494 V CA 2.238 64.411 62.300 -0.212 0.000 1.015 494 V CB -1.570 30.204 31.823 -0.081 0.000 0.642 494 V HN 0.348 nan 8.190 nan 0.000 0.446 495 S N -0.802 114.781 115.700 -0.196 0.000 2.387 495 S HA -0.256 4.235 4.470 0.035 0.000 0.230 495 S C 2.265 176.725 174.600 -0.233 0.000 1.035 495 S CA 2.377 60.471 58.200 -0.178 0.000 1.014 495 S CB -0.328 62.812 63.200 -0.099 0.000 0.836 495 S HN 0.612 nan 8.310 nan 0.000 0.466 496 S N -0.482 115.046 115.700 -0.288 0.000 2.387 496 S HA 0.143 4.634 4.470 0.035 0.000 0.221 496 S C 1.851 176.198 174.600 -0.421 0.000 1.041 496 S CA 0.851 58.870 58.200 -0.302 0.000 0.959 496 S CB -0.282 62.757 63.200 -0.269 0.000 0.843 496 S HN 0.380 nan 8.310 nan 0.000 0.488 497 K N 0.738 120.712 120.400 -0.710 0.000 2.243 497 K HA 0.316 4.657 4.320 0.035 0.000 0.201 497 K C 1.509 177.766 176.600 -0.570 0.000 1.051 497 K CA 0.723 56.547 56.287 -0.772 0.000 0.970 497 K CB 0.011 31.651 32.500 -1.433 0.000 0.755 497 K HN 0.386 nan 8.250 nan 0.000 0.465 498 I N -2.217 118.011 120.570 -0.570 0.000 3.565 498 I HA 0.299 4.490 4.170 0.035 0.000 0.287 498 I C 0.614 176.535 176.117 -0.327 0.000 1.193 498 I CA 0.447 61.466 61.300 -0.468 0.000 1.402 498 I CB 0.033 37.602 38.000 -0.720 0.000 1.284 498 I HN 0.042 nan 8.210 nan 0.000 0.454 499 G N 0.591 109.208 108.800 -0.305 0.000 2.226 499 G HA2 0.315 4.296 3.960 0.035 0.000 0.257 499 G HA3 0.315 4.296 3.960 0.035 0.000 0.257 499 G C 0.321 175.120 174.900 -0.167 0.000 1.732 499 G CA -0.150 44.830 45.100 -0.200 0.000 0.914 499 G HN 0.163 nan 8.290 nan 0.000 0.742 500 A N 1.492 124.237 122.820 -0.124 0.000 1.972 500 A HA 0.045 4.386 4.320 0.035 0.000 0.219 500 A C 2.126 179.668 177.584 -0.070 0.000 1.169 500 A CA 2.580 54.561 52.037 -0.093 0.000 0.635 500 A CB -0.378 18.578 19.000 -0.073 0.000 0.810 500 A HN 0.907 nan 8.150 nan 0.000 0.446 501 D N 0.302 120.664 120.400 -0.063 0.000 2.084 501 D HA -0.128 4.533 4.640 0.035 0.000 0.196 501 D C 1.779 178.059 176.300 -0.033 0.000 0.985 501 D CA 1.478 55.455 54.000 -0.037 0.000 0.826 501 D CB -1.299 39.484 40.800 -0.028 0.000 0.978 501 D HN 0.204 nan 8.370 nan 0.000 0.456 502 V N 1.604 121.482 119.914 -0.060 0.000 2.278 502 V HA -0.298 3.843 4.120 0.035 0.000 0.251 502 V C 2.815 178.881 176.094 -0.046 0.000 1.062 502 V CA 2.337 64.603 62.300 -0.057 0.000 1.038 502 V CB -1.157 30.567 31.823 -0.166 0.000 0.646 502 V HN 0.406 nan 8.190 nan 0.000 0.447 503 A N 0.415 123.181 122.820 -0.090 0.000 1.908 503 A HA -0.129 4.212 4.320 0.035 0.000 0.218 503 A C 2.424 180.004 177.584 -0.007 0.000 1.181 503 A CA 2.034 54.038 52.037 -0.056 0.000 0.627 503 A CB -1.279 17.674 19.000 -0.077 0.000 0.818 503 A HN 0.575 nan 8.150 nan 0.000 0.445 504 G N -0.933 107.861 108.800 -0.010 0.000 2.448 504 G HA2 -0.166 3.815 3.960 0.035 0.000 0.219 504 G HA3 -0.166 3.815 3.960 0.035 0.000 0.219 504 G C 1.388 176.304 174.900 0.027 0.000 1.127 504 G CA 1.059 46.162 45.100 0.006 0.000 0.766 504 G HN 0.659 nan 8.290 nan 0.000 0.552 505 E N -1.001 119.223 120.200 0.039 0.000 2.415 505 E HA 0.195 4.566 4.350 0.035 0.000 0.197 505 E C 0.545 177.197 176.600 0.088 0.000 1.007 505 E CA -0.680 55.756 56.400 0.060 0.000 0.890 505 E CB 0.255 29.991 29.700 0.060 0.000 0.891 505 E HN 0.303 nan 8.360 nan 0.000 0.496 506 L N 1.743 123.025 121.223 0.099 0.000 2.514 506 L HA 0.054 4.414 4.340 0.035 0.000 0.280 506 L C -0.218 176.730 176.870 0.130 0.000 1.223 506 L CA 0.476 55.401 54.840 0.143 0.000 0.864 506 L CB 0.460 42.617 42.059 0.164 0.000 1.118 506 L HN -0.214 nan 8.230 nan 0.000 0.494 507 R N 4.511 125.097 120.500 0.144 0.000 2.346 507 R HA 0.622 4.983 4.340 0.035 0.000 0.311 507 R C -1.046 175.339 176.300 0.143 0.000 0.983 507 R CA -0.155 56.027 56.100 0.136 0.000 0.880 507 R CB 0.937 31.321 30.300 0.139 0.000 1.100 507 R HN 0.669 nan 8.270 nan 0.000 0.453 508 I N 5.460 126.121 120.570 0.153 0.000 2.437 508 I HA 0.267 4.458 4.170 0.035 0.000 0.279 508 I C -0.590 175.694 176.117 0.277 0.000 1.028 508 I CA -0.355 61.036 61.300 0.152 0.000 1.142 508 I CB 0.908 38.974 38.000 0.111 0.000 1.266 508 I HN 0.303 nan 8.210 nan 0.000 0.461 509 L N 5.016 126.375 121.223 0.227 0.000 2.379 509 L HA 0.376 4.737 4.340 0.035 0.000 0.269 509 L C -0.572 176.582 176.870 0.474 0.000 1.084 509 L CA -0.844 54.166 54.840 0.283 0.000 0.802 509 L CB 0.993 43.160 42.059 0.180 0.000 1.175 509 L HN 0.426 nan 8.230 nan 0.000 0.448 510 Y N 0.255 120.795 120.300 0.400 0.000 2.327 510 Y HA 0.430 5.001 4.550 0.035 0.000 0.336 510 Y C 0.717 176.836 175.900 0.365 0.000 1.035 510 Y CA -0.736 57.675 58.100 0.519 0.000 1.165 510 Y CB 1.616 40.375 38.460 0.498 0.000 1.181 510 Y HN 0.555 nan 8.280 nan 0.000 0.494 511 G N 3.861 112.495 108.800 -0.277 0.000 3.774 511 G HA2 0.346 4.327 3.960 0.035 0.000 0.287 511 G HA3 0.346 4.327 3.960 0.035 0.000 0.287 511 G C 0.361 174.973 174.900 -0.481 0.000 1.030 511 G CA 0.137 45.082 45.100 -0.258 0.000 0.824 511 G HN 1.001 nan 8.290 nan 0.000 0.518 512 G N 0.198 108.409 108.800 -0.982 0.000 2.531 512 G HA2 0.414 4.395 3.960 0.035 0.000 0.281 512 G HA3 0.414 4.395 3.960 0.035 0.000 0.281 512 G C 0.061 174.843 174.900 -0.197 0.000 1.382 512 G CA -0.320 44.385 45.100 -0.657 0.000 1.045 512 G HN 0.182 nan 8.290 nan 0.000 0.533 513 S N -0.322 115.359 115.700 -0.030 0.000 2.429 513 S HA 0.359 4.850 4.470 0.035 0.000 0.292 513 S C -0.041 174.629 174.600 0.117 0.000 1.183 513 S CA -0.359 57.865 58.200 0.040 0.000 1.088 513 S CB 0.577 63.790 63.200 0.022 0.000 1.018 513 S HN 0.434 nan 8.310 nan 0.000 0.511 514 V N 4.190 124.142 119.914 0.063 0.000 2.715 514 V HA 0.652 4.793 4.120 0.035 0.000 0.310 514 V C -0.146 175.924 176.094 -0.041 0.000 1.054 514 V CA -0.938 61.348 62.300 -0.023 0.000 0.928 514 V CB 1.958 33.690 31.823 -0.152 0.000 1.007 514 V HN 0.986 nan 8.190 nan 0.000 0.437 515 N N 1.302 119.956 118.700 -0.077 0.000 3.204 515 N HA 0.468 5.229 4.740 0.035 0.000 0.285 515 N C 0.716 176.187 175.510 -0.065 0.000 1.536 515 N CA -0.143 52.885 53.050 -0.037 0.000 0.832 515 N CB 0.968 39.452 38.487 -0.005 0.000 1.645 515 N HN 0.522 nan 8.380 nan 0.000 0.586 516 G N -0.958 107.829 108.800 -0.022 0.000 2.534 516 G HA2 -0.146 3.835 3.960 0.035 0.000 0.217 516 G HA3 -0.146 3.835 3.960 0.035 0.000 0.217 516 G C 0.922 175.807 174.900 -0.025 0.000 1.128 516 G CA 0.690 45.776 45.100 -0.024 0.000 0.784 516 G HN 0.396 nan 8.290 nan 0.000 0.542 517 K N 0.839 121.226 120.400 -0.021 0.000 2.242 517 K HA 0.037 4.378 4.320 0.035 0.000 0.200 517 K C 2.000 178.588 176.600 -0.019 0.000 1.050 517 K CA 0.911 57.190 56.287 -0.013 0.000 0.981 517 K CB -0.032 32.465 32.500 -0.004 0.000 0.795 517 K HN 0.486 nan 8.250 nan 0.000 0.477 518 N N -0.436 118.242 118.700 -0.037 0.000 2.254 518 N HA 0.104 4.864 4.740 0.035 0.000 0.190 518 N C 1.288 176.760 175.510 -0.063 0.000 1.107 518 N CA 0.719 53.746 53.050 -0.039 0.000 0.869 518 N CB 0.036 38.505 38.487 -0.031 0.000 0.983 518 N HN -0.018 nan 8.380 nan 0.000 0.487 519 A N 1.266 124.020 122.820 -0.110 0.000 1.898 519 A HA -0.048 4.293 4.320 0.035 0.000 0.216 519 A C 2.344 179.984 177.584 0.094 0.000 1.181 519 A CA 1.324 53.252 52.037 -0.181 0.000 0.620 519 A CB -0.633 18.112 19.000 -0.425 0.000 0.819 519 A HN 0.307 nan 8.150 nan 0.000 0.442 520 R N -0.155 120.396 120.500 0.086 0.000 2.073 520 R HA -0.123 4.237 4.340 0.035 0.000 0.234 520 R C 2.296 178.679 176.300 0.138 0.000 1.134 520 R CA 2.389 58.578 56.100 0.148 0.000 0.952 520 R CB -0.735 29.612 30.300 0.078 0.000 0.850 520 R HN 0.619 nan 8.270 nan 0.000 0.433 521 T N -0.077 114.516 114.554 0.066 0.000 2.720 521 T HA -0.153 4.218 4.350 0.035 0.000 0.268 521 T C 1.918 176.631 174.700 0.022 0.000 1.037 521 T CA 1.292 63.408 62.100 0.028 0.000 1.144 521 T CB -0.350 68.520 68.868 0.003 0.000 0.864 521 T HN 0.160 nan 8.240 nan 0.000 0.444 522 L N -0.691 120.567 121.223 0.058 0.000 2.056 522 L HA -0.012 4.349 4.340 0.035 0.000 0.207 522 L C 2.550 179.500 176.870 0.133 0.000 1.078 522 L CA 1.540 56.415 54.840 0.058 0.000 0.749 522 L CB -0.431 41.694 42.059 0.110 0.000 0.901 522 L HN 0.260 nan 8.230 nan 0.000 0.433 523 Y N 0.302 120.733 120.300 0.217 0.000 2.293 523 Y HA -0.268 4.304 4.550 0.036 0.000 0.291 523 Y C 2.648 178.542 175.900 -0.011 0.000 1.137 523 Y CA 1.312 59.479 58.100 0.112 0.000 1.202 523 Y CB 0.013 38.593 38.460 0.200 0.000 0.990 523 Y HN 0.193 nan 8.280 nan 0.000 0.537 524 Q N 0.278 120.008 119.800 -0.116 0.000 2.197 524 Q HA -0.209 4.152 4.340 0.035 0.000 0.207 524 Q C 0.416 176.271 176.000 -0.242 0.000 0.984 524 Q CA 0.875 56.578 55.803 -0.166 0.000 0.869 524 Q CB -0.117 28.587 28.738 -0.056 0.000 0.906 524 Q HN 0.510 nan 8.270 nan 0.000 0.426 525 Q N 0.389 120.044 119.800 -0.242 0.000 2.386 525 Q HA -0.058 4.303 4.340 0.035 0.000 0.282 525 Q C 0.816 176.661 176.000 -0.260 0.000 1.050 525 Q CA 0.144 55.812 55.803 -0.224 0.000 0.918 525 Q CB 0.415 29.020 28.738 -0.221 0.000 1.266 525 Q HN 0.057 nan 8.270 nan 0.000 0.423 526 R N 1.789 122.185 120.500 -0.173 0.000 2.096 526 R HA -0.120 4.240 4.340 0.035 0.000 0.235 526 R C 0.612 176.836 176.300 -0.125 0.000 1.127 526 R CA 1.648 57.665 56.100 -0.137 0.000 0.968 526 R CB 0.078 30.327 30.300 -0.084 0.000 0.861 526 R HN 0.633 nan 8.270 nan 0.000 0.440 527 D N -0.918 119.412 120.400 -0.117 0.000 2.407 527 D HA 0.061 4.722 4.640 0.035 0.000 0.208 527 D C -0.345 175.956 176.300 0.002 0.000 1.083 527 D CA 0.034 54.018 54.000 -0.028 0.000 0.844 527 D CB 0.801 41.632 40.800 0.052 0.000 0.967 527 D HN -0.078 nan 8.370 nan 0.000 0.506 528 V N 2.102 121.869 119.914 -0.244 0.000 2.455 528 V HA 0.076 4.217 4.120 0.035 0.000 0.273 528 V C 0.459 176.447 176.094 -0.175 0.000 1.045 528 V CA 0.057 62.179 62.300 -0.298 0.000 0.976 528 V CB 0.772 32.338 31.823 -0.427 0.000 0.993 528 V HN 0.032 nan 8.190 nan 0.000 0.475 529 N N 3.738 122.453 118.700 0.024 0.000 2.389 529 N HA 0.538 5.299 4.740 0.035 0.000 0.260 529 N C 0.382 175.931 175.510 0.065 0.000 1.191 529 N CA 0.314 53.426 53.050 0.104 0.000 0.885 529 N CB 1.025 39.582 38.487 0.117 0.000 1.162 529 N HN 0.989 nan 8.380 nan 0.000 0.512 530 G N 0.188 108.865 108.800 -0.206 0.000 2.331 530 G HA2 0.012 3.993 3.960 0.035 0.000 0.479 530 G HA3 0.012 3.993 3.960 0.035 0.000 0.479 530 G C -1.726 172.647 174.900 -0.879 0.000 1.262 530 G CA -1.090 43.633 45.100 -0.628 0.000 1.029 530 G HN 0.083 nan 8.290 nan 0.000 0.487 531 F N -1.143 118.925 119.950 0.197 0.000 2.588 531 F HA 0.688 5.236 4.527 0.034 0.000 0.310 531 F C -0.138 175.759 175.800 0.162 0.000 1.082 531 F CA -0.937 57.194 58.000 0.218 0.000 0.929 531 F CB 2.146 41.283 39.000 0.227 0.000 1.254 531 F HN 0.474 nan 8.300 nan 0.000 0.455 532 L N 3.907 125.327 121.223 0.329 0.000 2.314 532 L HA 0.585 4.946 4.340 0.035 0.000 0.275 532 L C -0.730 176.243 176.870 0.173 0.000 1.068 532 L CA -0.409 54.547 54.840 0.194 0.000 0.894 532 L CB 0.102 42.233 42.059 0.120 0.000 1.275 532 L HN 0.423 nan 8.230 nan 0.000 0.432 533 V N 4.215 124.239 119.914 0.183 0.000 2.834 533 V HA 0.697 4.838 4.120 0.035 0.000 0.301 533 V C 0.950 177.090 176.094 0.077 0.000 1.066 533 V CA 0.213 62.600 62.300 0.145 0.000 1.052 533 V CB 0.820 32.769 31.823 0.209 0.000 1.021 533 V HN 0.797 nan 8.190 nan 0.000 0.480 534 G N 1.114 109.957 108.800 0.072 0.000 3.306 534 G HA2 0.452 4.433 3.960 0.035 0.000 0.202 534 G HA3 0.452 4.433 3.960 0.035 0.000 0.202 534 G C 1.236 176.178 174.900 0.069 0.000 1.673 534 G CA 0.289 45.428 45.100 0.064 0.000 0.776 534 G HN 0.978 nan 8.290 nan 0.000 0.740 535 G N 1.065 109.896 108.800 0.052 0.000 2.703 535 G HA2 -0.154 3.827 3.960 0.035 0.000 0.222 535 G HA3 -0.154 3.827 3.960 0.035 0.000 0.222 535 G C 2.004 176.936 174.900 0.052 0.000 1.183 535 G CA 2.460 47.584 45.100 0.040 0.000 0.775 535 G HN 1.180 nan 8.290 nan 0.000 0.615 536 A N 0.565 123.428 122.820 0.073 0.000 2.131 536 A HA 0.035 4.376 4.320 0.035 0.000 0.220 536 A C 2.630 180.308 177.584 0.157 0.000 1.158 536 A CA 2.419 54.522 52.037 0.109 0.000 0.665 536 A CB -0.590 18.482 19.000 0.119 0.000 0.795 536 A HN 1.020 nan 8.150 nan 0.000 0.460 537 S N -1.297 114.463 115.700 0.100 0.000 2.515 537 S HA 0.030 4.521 4.470 0.035 0.000 0.231 537 S C 1.207 175.930 174.600 0.204 0.000 0.987 537 S CA 0.843 59.035 58.200 -0.013 0.000 0.936 537 S CB -0.183 62.919 63.200 -0.164 0.000 0.766 537 S HN 0.209 nan 8.310 nan 0.000 0.528 538 L N 0.727 121.996 121.223 0.076 0.000 2.628 538 L HA 0.537 4.898 4.340 0.035 0.000 0.229 538 L C 0.335 177.160 176.870 -0.075 0.000 1.137 538 L CA 0.536 55.300 54.840 -0.126 0.000 0.909 538 L CB -0.645 41.306 42.059 -0.180 0.000 1.137 538 L HN 0.291 nan 8.230 nan 0.000 0.470 539 K N -0.684 119.749 120.400 0.055 0.000 2.395 539 K HA 0.433 4.774 4.320 0.035 0.000 0.245 539 K C -1.746 174.957 176.600 0.172 0.000 1.017 539 K CA -1.622 54.704 56.287 0.065 0.000 0.852 539 K CB 1.488 34.027 32.500 0.064 0.000 1.311 539 K HN -0.406 nan 8.250 nan 0.000 0.452 540 P HA -0.177 nan 4.420 nan 0.000 0.221 540 P C 0.380 177.810 177.300 0.217 0.000 1.150 540 P CA 1.194 64.401 63.100 0.179 0.000 0.800 540 P CB 0.039 31.793 31.700 0.091 0.000 0.787 541 E N -1.189 119.113 120.200 0.170 0.000 2.455 541 E HA -0.207 4.163 4.350 0.035 0.000 0.202 541 E C 1.605 178.331 176.600 0.211 0.000 1.045 541 E CA 0.426 56.917 56.400 0.153 0.000 0.872 541 E CB -1.199 28.559 29.700 0.096 0.000 0.792 541 E HN 0.164 nan 8.360 nan 0.000 0.542 542 F N 1.475 121.512 119.950 0.146 0.000 2.234 542 F HA -0.106 4.442 4.527 0.035 0.000 0.299 542 F C 1.885 177.740 175.800 0.092 0.000 1.087 542 F CA 0.786 58.868 58.000 0.136 0.000 1.340 542 F CB -0.081 39.068 39.000 0.248 0.000 1.031 542 F HN -0.111 nan 8.300 nan 0.000 0.500 543 V N 0.446 120.454 119.914 0.157 0.000 2.407 543 V HA -0.293 3.848 4.120 0.035 0.000 0.248 543 V C 2.041 178.095 176.094 -0.066 0.000 1.055 543 V CA 2.223 64.524 62.300 0.003 0.000 1.049 543 V CB -0.649 31.265 31.823 0.150 0.000 0.662 543 V HN 0.268 nan 8.190 nan 0.000 0.455 544 D N -0.101 120.292 120.400 -0.012 0.000 2.178 544 D HA -0.094 4.567 4.640 0.035 0.000 0.202 544 D C 2.062 178.319 176.300 -0.071 0.000 0.974 544 D CA 1.188 55.174 54.000 -0.024 0.000 0.841 544 D CB -0.086 40.718 40.800 0.006 0.000 0.953 544 D HN 0.401 nan 8.370 nan 0.000 0.478 545 I N 0.765 121.268 120.570 -0.113 0.000 2.315 545 I HA -0.207 3.984 4.170 0.035 0.000 0.248 545 I C 1.940 177.937 176.117 -0.200 0.000 1.117 545 I CA 0.483 61.690 61.300 -0.155 0.000 1.404 545 I CB -0.088 37.835 38.000 -0.129 0.000 1.071 545 I HN -0.038 nan 8.210 nan 0.000 0.419 546 I N 1.103 121.449 120.570 -0.375 0.000 2.252 546 I HA -0.220 3.970 4.170 0.035 0.000 0.245 546 I C 2.299 178.353 176.117 -0.105 0.000 1.102 546 I CA 1.446 62.538 61.300 -0.348 0.000 1.385 546 I CB -1.330 36.395 38.000 -0.458 0.000 1.064 546 I HN 0.201 nan 8.210 nan 0.000 0.414 547 K N 0.958 121.308 120.400 -0.083 0.000 2.280 547 K HA -0.017 4.324 4.320 0.035 0.000 0.202 547 K C 1.856 178.415 176.600 -0.069 0.000 1.047 547 K CA 1.151 57.428 56.287 -0.016 0.000 0.942 547 K CB -0.148 32.341 32.500 -0.019 0.000 0.739 547 K HN 0.295 nan 8.250 nan 0.000 0.457 548 A N 1.316 124.093 122.820 -0.070 0.000 2.235 548 A HA -0.044 4.297 4.320 0.035 0.000 0.208 548 A C 1.699 179.175 177.584 -0.180 0.000 1.172 548 A CA 1.036 53.042 52.037 -0.052 0.000 0.786 548 A CB -0.469 18.546 19.000 0.025 0.000 0.804 548 A HN 0.349 nan 8.150 nan 0.000 0.479 549 T N -2.224 112.115 114.554 -0.359 0.000 3.163 549 T HA 0.209 4.579 4.350 0.035 0.000 0.252 549 T C 0.590 174.818 174.700 -0.787 0.000 1.056 549 T CA -0.395 61.171 62.100 -0.890 0.000 0.947 549 T CB -0.214 68.284 68.868 -0.617 0.000 1.016 549 T HN 0.543 nan 8.240 nan 0.000 0.554 550 Q N 0.000 119.385 119.800 -0.692 0.000 2.315 550 Q HA 0.000 4.361 4.340 0.035 0.000 0.214 550 Q CA 0.000 55.399 55.803 -0.674 0.000 1.022 550 Q CB 0.000 28.478 28.738 -0.433 0.000 1.108 550 Q HN 0.000 nan 8.270 nan 0.000 0.481