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_L 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 0.000 174.714 174.700 0.024 0.000 1.109 308 T CA 0.000 62.111 62.100 0.019 0.000 1.349 308 T CB 0.000 68.880 68.868 0.020 0.000 0.612 309 E N 1.531 121.747 120.200 0.027 0.000 2.515 309 E HA 0.586 4.937 4.350 0.001 0.000 0.315 309 E C 0.714 177.348 176.600 0.057 0.000 1.523 309 E CA 0.307 56.728 56.400 0.035 0.000 1.704 309 E CB -0.949 28.767 29.700 0.028 0.000 1.395 309 E HN 1.259 nan 8.360 nan 0.000 0.490 310 K N 0.214 120.652 120.400 0.063 0.000 2.318 310 K HA 0.717 5.038 4.320 0.001 0.000 0.243 310 K C -0.088 176.606 176.600 0.157 0.000 1.047 310 K CA -0.230 56.117 56.287 0.100 0.000 0.937 310 K CB 0.234 32.782 32.500 0.079 0.000 1.225 310 K HN 0.672 nan 8.250 nan 0.000 0.506 311 F N 1.498 121.468 119.950 0.034 0.000 2.410 311 F HA 0.414 4.942 4.527 0.001 0.000 0.348 311 F C -0.185 175.652 175.800 0.061 0.000 1.106 311 F CA -1.241 56.790 58.000 0.051 0.000 1.163 311 F CB 1.170 40.194 39.000 0.041 0.000 1.129 311 F HN 0.614 nan 8.300 nan 0.000 0.516 312 D N 5.753 125.773 120.400 -0.634 0.000 2.392 312 D HA 0.124 4.765 4.640 0.001 0.000 0.228 312 D C 0.645 176.374 176.300 -0.952 0.000 1.074 312 D CA -0.378 53.265 54.000 -0.595 0.000 0.838 312 D CB 0.387 41.052 40.800 -0.225 0.000 1.067 312 D HN 0.432 nan 8.370 nan 0.000 0.511 313 F N 3.773 123.119 119.950 -1.007 0.000 2.046 313 F HA -0.000 4.527 4.527 0.001 0.000 0.297 313 F C 2.221 177.899 175.800 -0.202 0.000 1.123 313 F CA 2.319 59.971 58.000 -0.580 0.000 1.199 313 F CB -0.618 38.266 39.000 -0.193 0.000 0.972 313 F HN 0.506 nan 8.300 nan 0.000 0.474 314 G N -1.035 107.690 108.800 -0.125 0.000 2.550 314 G HA2 -0.337 3.624 3.960 0.001 0.000 0.222 314 G HA3 -0.337 3.624 3.960 0.001 0.000 0.222 314 G C 1.620 176.424 174.900 -0.161 0.000 1.113 314 G CA 1.641 46.663 45.100 -0.131 0.000 0.748 314 G HN 0.449 nan 8.290 nan 0.000 0.585 315 T N 0.329 114.795 114.554 -0.148 0.000 2.737 315 T HA -0.057 4.294 4.350 0.001 0.000 0.265 315 T C 2.262 176.966 174.700 0.007 0.000 1.038 315 T CA 1.299 63.374 62.100 -0.042 0.000 1.144 315 T CB -0.174 68.696 68.868 0.003 0.000 0.866 315 T HN 0.306 nan 8.240 nan 0.000 0.434 316 M N 0.930 120.482 119.600 -0.080 0.000 2.065 316 M HA -0.140 4.341 4.480 0.001 0.000 0.259 316 M C 2.174 178.421 176.300 -0.089 0.000 1.069 316 M CA 1.571 56.758 55.300 -0.188 0.000 1.110 316 M CB -0.406 32.016 32.600 -0.297 0.000 1.328 316 M HN 0.069 nan 8.290 nan 0.000 0.405 317 V N 0.737 120.488 119.914 -0.272 0.000 2.220 317 V HA -0.361 3.759 4.120 0.001 0.000 0.250 317 V C 2.513 178.636 176.094 0.048 0.000 1.056 317 V CA 2.095 64.311 62.300 -0.140 0.000 1.016 317 V CB -1.110 30.598 31.823 -0.193 0.000 0.639 317 V HN 0.565 nan 8.190 nan 0.000 0.446 318 Q N -1.289 118.521 119.800 0.017 0.000 2.029 318 Q HA -0.304 4.037 4.340 0.001 0.000 0.209 318 Q C 1.924 177.993 176.000 0.114 0.000 0.999 318 Q CA 2.791 58.614 55.803 0.035 0.000 0.857 318 Q CB -0.679 28.058 28.738 -0.002 0.000 0.926 318 Q HN 0.833 nan 8.270 nan 0.000 0.415 319 W N 0.785 122.060 121.300 -0.041 0.000 2.298 319 W HA -0.321 4.340 4.660 0.001 0.000 0.328 319 W C 2.337 178.850 176.519 -0.011 0.000 1.259 319 W CA 3.060 60.400 57.345 -0.008 0.000 1.251 319 W CB -0.884 28.627 29.460 0.084 0.000 1.161 319 W HN 0.192 nan 8.180 nan 0.000 0.466 320 A N -0.479 122.338 122.820 -0.005 0.000 1.873 320 A HA -0.329 3.992 4.320 0.001 0.000 0.218 320 A C 1.988 179.433 177.584 -0.233 0.000 1.193 320 A CA 2.094 53.978 52.037 -0.256 0.000 0.629 320 A CB -1.873 17.155 19.000 0.048 0.000 0.826 320 A HN 0.682 nan 8.150 nan 0.000 0.447 321 Y N 1.189 121.396 120.300 -0.154 0.000 2.165 321 Y HA -0.244 4.307 4.550 0.001 0.000 0.286 321 Y C 1.962 177.717 175.900 -0.241 0.000 1.155 321 Y CA 2.081 60.109 58.100 -0.119 0.000 1.164 321 Y CB -0.259 38.175 38.460 -0.044 0.000 0.978 321 Y HN 0.385 nan 8.280 nan 0.000 0.513 322 D N -0.908 119.404 120.400 -0.147 0.000 2.123 322 D HA -0.192 4.448 4.640 0.001 0.000 0.196 322 D C 1.495 177.427 176.300 -0.614 0.000 0.992 322 D CA 1.606 55.401 54.000 -0.341 0.000 0.833 322 D CB -0.420 40.127 40.800 -0.422 0.000 0.954 322 D HN 0.566 nan 8.370 nan 0.000 0.455 323 H N 0.536 119.190 119.070 -0.694 0.000 2.536 323 H HA 0.146 4.702 4.556 0.001 0.000 0.276 323 H C 0.430 175.292 175.328 -0.777 0.000 1.019 323 H CA 0.146 55.615 56.048 -0.964 0.000 1.159 323 H CB 0.257 28.848 29.762 -1.951 0.000 1.373 323 H HN 0.148 nan 8.280 nan 0.000 0.584 324 K N 0.388 120.513 120.400 -0.458 0.000 3.012 324 K HA -0.219 4.102 4.320 0.001 0.000 0.259 324 K C -0.806 175.774 176.600 -0.033 0.000 0.989 324 K CA 0.444 56.565 56.287 -0.276 0.000 0.728 324 K CB -1.754 30.622 32.500 -0.205 0.000 1.260 324 K HN 0.532 nan 8.250 nan 0.000 0.480 325 Y N -0.298 119.889 120.300 -0.189 0.000 2.452 325 Y HA 0.217 4.767 4.550 0.001 0.000 0.348 325 Y C 1.350 177.197 175.900 -0.088 0.000 0.985 325 Y CA -0.539 57.471 58.100 -0.149 0.000 1.214 325 Y CB 1.017 39.330 38.460 -0.246 0.000 1.136 325 Y HN 0.234 nan 8.280 nan 0.000 0.523 326 A N 2.837 125.716 122.820 0.099 0.000 2.324 326 A HA 0.082 4.402 4.320 0.001 0.000 0.220 326 A C 0.245 177.861 177.584 0.054 0.000 1.209 326 A CA -0.303 51.772 52.037 0.063 0.000 0.918 326 A CB 0.128 19.149 19.000 0.037 0.000 0.959 326 A HN 0.778 nan 8.150 nan 0.000 0.507 327 E N 0.370 120.594 120.200 0.040 0.000 2.156 327 E HA 0.412 4.763 4.350 0.001 0.000 0.279 327 E C -0.327 176.300 176.600 0.045 0.000 0.965 327 E CA -0.619 55.800 56.400 0.031 0.000 0.789 327 E CB 1.216 30.921 29.700 0.009 0.000 1.098 327 E HN 0.303 nan 8.360 nan 0.000 0.397 328 E N 1.832 122.070 120.200 0.064 0.000 2.103 328 E HA -0.376 3.974 4.350 0.001 0.000 0.229 328 E C 1.765 178.415 176.600 0.083 0.000 1.061 328 E CA 2.291 58.745 56.400 0.089 0.000 0.916 328 E CB -0.303 29.449 29.700 0.087 0.000 0.806 328 E HN 0.670 nan 8.360 nan 0.000 0.489 329 S N 0.396 116.130 115.700 0.056 0.000 2.425 329 S HA -0.391 4.079 4.470 0.001 0.000 0.256 329 S C 1.919 176.551 174.600 0.055 0.000 1.101 329 S CA 2.466 60.691 58.200 0.041 0.000 1.188 329 S CB -0.267 62.932 63.200 -0.001 0.000 1.085 329 S HN 0.259 nan 8.310 nan 0.000 0.439 330 K N 0.181 120.587 120.400 0.010 0.000 1.991 330 K HA 0.043 4.364 4.320 0.001 0.000 0.207 330 K C 2.224 178.853 176.600 0.049 0.000 1.045 330 K CA 1.478 57.749 56.287 -0.027 0.000 0.937 330 K CB -0.420 31.949 32.500 -0.219 0.000 0.720 330 K HN 0.488 nan 8.250 nan 0.000 0.438 331 I N 1.271 121.880 120.570 0.066 0.000 2.093 331 I HA -0.425 3.745 4.170 0.001 0.000 0.239 331 I C 2.473 178.749 176.117 0.266 0.000 1.026 331 I CA 1.759 63.193 61.300 0.224 0.000 1.295 331 I CB -0.625 37.485 38.000 0.183 0.000 1.007 331 I HN 0.389 nan 8.210 nan 0.000 0.401 332 A N -0.126 122.804 122.820 0.184 0.000 1.859 332 A HA -0.326 3.995 4.320 0.001 0.000 0.217 332 A C 2.253 179.978 177.584 0.235 0.000 1.198 332 A CA 2.323 54.471 52.037 0.185 0.000 0.629 332 A CB -1.320 17.816 19.000 0.227 0.000 0.830 332 A HN 0.585 nan 8.150 nan 0.000 0.446 333 Y N 0.427 120.789 120.300 0.103 0.000 2.049 333 Y HA -0.217 4.334 4.550 0.001 0.000 0.277 333 Y C 2.387 178.359 175.900 0.119 0.000 1.143 333 Y CA 2.509 60.660 58.100 0.085 0.000 1.115 333 Y CB -0.670 37.811 38.460 0.035 0.000 0.975 333 Y HN 0.381 nan 8.280 nan 0.000 0.487 334 E N -0.602 119.684 120.200 0.144 0.000 2.114 334 E HA -0.272 4.078 4.350 0.001 0.000 0.199 334 E C 2.056 178.833 176.600 0.295 0.000 1.008 334 E CA 1.834 58.327 56.400 0.155 0.000 0.810 334 E CB -0.793 29.083 29.700 0.293 0.000 0.739 334 E HN 0.641 nan 8.360 nan 0.000 0.456 335 Y N 0.051 120.397 120.300 0.077 0.000 2.133 335 Y HA -0.055 4.496 4.550 0.001 0.000 0.287 335 Y C 2.162 177.852 175.900 -0.350 0.000 1.134 335 Y CA 1.363 59.141 58.100 -0.537 0.000 1.133 335 Y CB -0.972 37.023 38.460 -0.776 0.000 0.987 335 Y HN 0.091 nan 8.280 nan 0.000 0.502 336 A N -0.147 122.620 122.820 -0.088 0.000 2.093 336 A HA -0.204 4.117 4.320 0.001 0.000 0.222 336 A C 2.312 179.799 177.584 -0.162 0.000 1.162 336 A CA 1.867 53.858 52.037 -0.078 0.000 0.655 336 A CB -1.076 17.961 19.000 0.062 0.000 0.805 336 A HN 0.559 nan 8.150 nan 0.000 0.461 337 L N -1.472 119.621 121.223 -0.218 0.000 2.102 337 L HA -0.048 4.292 4.340 0.001 0.000 0.202 337 L C 2.834 179.596 176.870 -0.180 0.000 1.076 337 L CA 0.856 55.568 54.840 -0.215 0.000 0.761 337 L CB -0.465 41.426 42.059 -0.280 0.000 0.921 337 L HN 0.384 nan 8.230 nan 0.000 0.444 338 A N 0.034 122.726 122.820 -0.213 0.000 2.259 338 A HA 0.005 4.326 4.320 0.001 0.000 0.212 338 A C 2.292 179.686 177.584 -0.317 0.000 1.178 338 A CA 1.076 52.971 52.037 -0.236 0.000 0.734 338 A CB -0.544 18.279 19.000 -0.295 0.000 0.774 338 A HN 0.401 nan 8.150 nan 0.000 0.481 339 A N -0.465 122.172 122.820 -0.306 0.000 2.067 339 A HA 0.158 4.479 4.320 0.001 0.000 0.219 339 A C 2.227 179.715 177.584 -0.160 0.000 1.158 339 A CA 1.528 53.410 52.037 -0.258 0.000 0.661 339 A CB -0.914 17.977 19.000 -0.183 0.000 0.801 339 A HN 0.651 nan 8.150 nan 0.000 0.452 340 G N -0.150 108.574 108.800 -0.127 0.000 2.408 340 G HA2 -0.031 3.930 3.960 0.001 0.000 0.217 340 G HA3 -0.031 3.930 3.960 0.001 0.000 0.217 340 G C 1.130 175.985 174.900 -0.075 0.000 1.150 340 G CA 1.363 46.413 45.100 -0.083 0.000 0.776 340 G HN 1.044 nan 8.290 nan 0.000 0.542 341 S N -0.668 114.980 115.700 -0.086 0.000 2.422 341 S HA 0.425 4.896 4.470 0.001 0.000 0.226 341 S C -0.967 173.583 174.600 -0.084 0.000 1.242 341 S CA -0.625 57.536 58.200 -0.065 0.000 1.231 341 S CB 0.750 63.927 63.200 -0.038 0.000 1.067 341 S HN 0.131 nan 8.310 nan 0.000 0.462 342 D N 1.448 121.776 120.400 -0.121 0.000 2.452 342 D HA 0.154 4.795 4.640 0.001 0.000 0.226 342 D C 1.003 177.225 176.300 -0.131 0.000 1.366 342 D CA -0.003 53.910 54.000 -0.144 0.000 0.986 342 D CB 1.881 42.522 40.800 -0.264 0.000 1.420 342 D HN 0.240 nan 8.370 nan 0.000 0.583 343 S N 3.481 119.141 115.700 -0.066 0.000 2.374 343 S HA -0.258 4.212 4.470 0.001 0.000 0.227 343 S C 1.569 176.165 174.600 -0.006 0.000 1.037 343 S CA 1.376 59.557 58.200 -0.031 0.000 1.024 343 S CB -0.131 63.066 63.200 -0.004 0.000 0.861 343 S HN 0.501 nan 8.310 nan 0.000 0.456 344 N N 2.317 121.023 118.700 0.009 0.000 2.142 344 N HA 0.097 4.837 4.740 0.001 0.000 0.186 344 N C 1.811 177.386 175.510 0.108 0.000 1.023 344 N CA 1.491 54.626 53.050 0.142 0.000 0.852 344 N CB -0.778 37.823 38.487 0.189 0.000 0.998 344 N HN 0.516 nan 8.380 nan 0.000 0.424 345 A N 0.378 123.011 122.820 -0.312 0.000 1.930 345 A HA -0.086 4.235 4.320 0.001 0.000 0.217 345 A C 2.249 179.695 177.584 -0.229 0.000 1.175 345 A CA 1.161 52.756 52.037 -0.736 0.000 0.627 345 A CB -0.544 17.655 19.000 -1.336 0.000 0.815 345 A HN 0.329 nan 8.150 nan 0.000 0.443 346 R N -0.613 119.794 120.500 -0.154 0.000 2.115 346 R HA -0.049 4.292 4.340 0.001 0.000 0.230 346 R C 2.297 178.583 176.300 -0.024 0.000 1.111 346 R CA 1.150 57.204 56.100 -0.076 0.000 0.976 346 R CB -0.296 29.965 30.300 -0.066 0.000 0.870 346 R HN 0.480 nan 8.270 nan 0.000 0.445 347 A N 0.390 123.230 122.820 0.032 0.000 1.898 347 A HA -0.183 4.137 4.320 0.001 0.000 0.216 347 A C 1.888 179.441 177.584 -0.051 0.000 1.181 347 A CA 1.104 53.185 52.037 0.074 0.000 0.620 347 A CB -0.712 18.428 19.000 0.234 0.000 0.819 347 A HN 0.493 nan 8.150 nan 0.000 0.442 348 F N 1.034 120.801 119.950 -0.304 0.000 2.043 348 F HA -0.211 4.317 4.527 0.001 0.000 0.297 348 F C 1.799 177.405 175.800 -0.323 0.000 1.121 348 F CA 2.055 59.648 58.000 -0.678 0.000 1.199 348 F CB -0.450 38.284 39.000 -0.443 0.000 0.968 348 F HN 0.134 nan 8.300 nan 0.000 0.478 349 L N 0.065 121.151 121.223 -0.228 0.000 2.349 349 L HA -0.186 4.155 4.340 0.001 0.000 0.220 349 L C 2.531 179.256 176.870 -0.242 0.000 1.130 349 L CA 0.877 55.568 54.840 -0.249 0.000 0.791 349 L CB -1.127 40.911 42.059 -0.034 0.000 0.918 349 L HN 0.368 nan 8.230 nan 0.000 0.444 350 A N -1.038 121.660 122.820 -0.203 0.000 2.081 350 A HA 0.040 4.361 4.320 0.001 0.000 0.214 350 A C 1.222 178.718 177.584 -0.146 0.000 1.158 350 A CA 0.241 52.201 52.037 -0.129 0.000 0.724 350 A CB -0.347 18.615 19.000 -0.063 0.000 0.826 350 A HN 0.287 nan 8.150 nan 0.000 0.463 351 T N 1.681 116.088 114.554 -0.245 0.000 2.946 351 T HA 0.021 4.372 4.350 0.001 0.000 0.311 351 T C 0.808 175.425 174.700 -0.139 0.000 1.063 351 T CA -0.047 61.952 62.100 -0.169 0.000 1.139 351 T CB 0.340 69.072 68.868 -0.225 0.000 0.994 351 T HN 0.345 nan 8.240 nan 0.000 0.547 352 N N 1.266 119.934 118.700 -0.054 0.000 2.461 352 N HA -0.017 4.724 4.740 0.001 0.000 0.188 352 N C 0.594 176.069 175.510 -0.060 0.000 1.134 352 N CA 0.190 53.208 53.050 -0.053 0.000 0.878 352 N CB 0.283 38.755 38.487 -0.024 0.000 0.972 352 N HN 0.668 nan 8.380 nan 0.000 0.456 353 S N -0.766 114.900 115.700 -0.057 0.000 2.526 353 S HA 0.276 4.747 4.470 0.001 0.000 0.220 353 S C 0.825 175.360 174.600 -0.110 0.000 1.159 353 S CA -0.685 57.454 58.200 -0.101 0.000 1.196 353 S CB 0.578 63.690 63.200 -0.148 0.000 1.225 353 S HN 0.002 nan 8.310 nan 0.000 0.432 354 Q N 1.710 121.423 119.800 -0.144 0.000 2.030 354 Q HA -0.092 4.249 4.340 0.001 0.000 0.204 354 Q C 2.456 178.529 176.000 0.122 0.000 0.986 354 Q CA 1.784 57.471 55.803 -0.193 0.000 0.843 354 Q CB -0.612 27.876 28.738 -0.416 0.000 0.904 354 Q HN 0.808 nan 8.270 nan 0.000 0.420 355 A N 2.008 124.858 122.820 0.049 0.000 1.870 355 A HA -0.395 3.926 4.320 0.001 0.000 0.219 355 A C 2.076 179.697 177.584 0.060 0.000 1.286 355 A CA 2.426 54.506 52.037 0.071 0.000 0.682 355 A CB -0.915 18.095 19.000 0.016 0.000 0.844 355 A HN 0.284 nan 8.150 nan 0.000 0.460 356 K N -1.034 119.327 120.400 -0.066 0.000 2.077 356 K HA -0.261 4.060 4.320 0.001 0.000 0.213 356 K C 1.911 178.483 176.600 -0.047 0.000 1.051 356 K CA 2.452 58.661 56.287 -0.129 0.000 0.929 356 K CB -0.527 31.797 32.500 -0.293 0.000 0.715 356 K HN 0.745 nan 8.250 nan 0.000 0.451 357 H N -0.454 118.764 119.070 0.247 0.000 2.293 357 H HA -0.076 4.481 4.556 0.001 0.000 0.300 357 H C 2.230 177.859 175.328 0.502 0.000 1.082 357 H CA 1.804 58.133 56.048 0.468 0.000 1.308 357 H CB -0.710 29.453 29.762 0.669 0.000 1.375 357 H HN 0.067 nan 8.280 nan 0.000 0.495 358 V N 1.457 121.688 119.914 0.527 0.000 2.252 358 V HA -0.314 3.806 4.120 0.001 0.000 0.249 358 V C 2.603 178.864 176.094 0.278 0.000 1.056 358 V CA 2.263 64.774 62.300 0.353 0.000 1.022 358 V CB -0.597 31.405 31.823 0.298 0.000 0.641 358 V HN 0.323 nan 8.190 nan 0.000 0.445 359 K N 0.208 120.742 120.400 0.223 0.000 1.980 359 K HA -0.280 4.041 4.320 0.001 0.000 0.223 359 K C 1.985 178.709 176.600 0.207 0.000 1.052 359 K CA 2.385 58.769 56.287 0.162 0.000 0.974 359 K CB -0.514 32.047 32.500 0.102 0.000 0.734 359 K HN 0.445 nan 8.250 nan 0.000 0.447 360 D N 0.491 121.030 120.400 0.230 0.000 2.172 360 D HA -0.224 4.417 4.640 0.001 0.000 0.196 360 D C 2.044 178.667 176.300 0.538 0.000 0.999 360 D CA 1.245 55.421 54.000 0.293 0.000 0.856 360 D CB -0.771 40.100 40.800 0.118 0.000 0.934 360 D HN 0.377 nan 8.370 nan 0.000 0.453 361 C N 1.127 120.801 119.300 0.624 0.000 2.388 361 C HA -0.155 4.305 4.460 0.001 0.000 0.277 361 C C 2.925 178.060 174.990 0.243 0.000 1.210 361 C CA 1.791 61.041 59.018 0.386 0.000 1.743 361 C CB -1.101 26.776 27.740 0.228 0.000 2.047 361 C HN 0.378 nan 8.230 nan 0.000 0.458 362 A N -0.172 122.773 122.820 0.208 0.000 1.849 362 A HA -0.186 4.135 4.320 0.001 0.000 0.217 362 A C 2.281 179.945 177.584 0.133 0.000 1.202 362 A CA 3.069 55.194 52.037 0.145 0.000 0.629 362 A CB -1.698 17.372 19.000 0.118 0.000 0.834 362 A HN 0.665 nan 8.150 nan 0.000 0.447 363 T N -0.466 114.175 114.554 0.145 0.000 2.624 363 T HA -0.318 4.033 4.350 0.001 0.000 0.266 363 T C 1.895 176.737 174.700 0.236 0.000 1.050 363 T CA 2.355 64.532 62.100 0.129 0.000 1.163 363 T CB -0.367 68.609 68.868 0.180 0.000 0.861 363 T HN 0.340 nan 8.240 nan 0.000 0.443 364 M N 0.552 120.311 119.600 0.264 0.000 2.108 364 M HA -0.046 4.434 4.480 0.001 0.000 0.261 364 M C 2.198 178.483 176.300 -0.025 0.000 1.066 364 M CA 1.135 56.507 55.300 0.120 0.000 1.107 364 M CB -0.747 31.959 32.600 0.176 0.000 1.356 364 M HN 0.119 nan 8.290 nan 0.000 0.406 365 V N 0.595 120.588 119.914 0.131 0.000 2.270 365 V HA -0.284 3.837 4.120 0.001 0.000 0.245 365 V C 2.362 178.556 176.094 0.167 0.000 1.043 365 V CA 2.276 64.708 62.300 0.221 0.000 1.014 365 V CB -0.948 30.976 31.823 0.168 0.000 0.645 365 V HN 0.565 nan 8.190 nan 0.000 0.447 366 R N -0.818 119.728 120.500 0.077 0.000 2.152 366 R HA -0.182 4.159 4.340 0.001 0.000 0.232 366 R C 2.214 178.519 176.300 0.008 0.000 1.117 366 R CA 1.735 57.850 56.100 0.026 0.000 0.981 366 R CB -0.804 29.478 30.300 -0.030 0.000 0.870 366 R HN 0.515 nan 8.270 nan 0.000 0.451 367 H N 0.558 119.591 119.070 -0.062 0.000 2.265 367 H HA -0.176 4.381 4.556 0.001 0.000 0.295 367 H C 1.868 177.170 175.328 -0.043 0.000 1.084 367 H CA 2.430 58.405 56.048 -0.123 0.000 1.261 367 H CB -0.592 28.986 29.762 -0.306 0.000 1.360 367 H HN 0.323 nan 8.280 nan 0.000 0.487 368 Y N 0.691 121.147 120.300 0.260 0.000 2.049 368 Y HA -0.258 4.293 4.550 0.001 0.000 0.277 368 Y C 3.071 179.085 175.900 0.191 0.000 1.143 368 Y CA 0.626 58.855 58.100 0.215 0.000 1.115 368 Y CB -0.696 37.931 38.460 0.279 0.000 0.975 368 Y HN 0.008 nan 8.280 nan 0.000 0.487 369 L N -0.044 121.389 121.223 0.350 0.000 2.012 369 L HA -0.415 3.926 4.340 0.001 0.000 0.236 369 L C 2.652 179.605 176.870 0.139 0.000 1.099 369 L CA 2.088 57.037 54.840 0.181 0.000 0.821 369 L CB -0.711 41.401 42.059 0.089 0.000 0.918 369 L HN 0.228 nan 8.230 nan 0.000 0.445 370 R N -0.320 120.240 120.500 0.100 0.000 2.117 370 R HA -0.227 4.113 4.340 0.001 0.000 0.243 370 R C 2.173 178.528 176.300 0.090 0.000 1.143 370 R CA 1.582 57.725 56.100 0.072 0.000 0.968 370 R CB -0.263 30.055 30.300 0.031 0.000 0.863 370 R HN 0.482 nan 8.270 nan 0.000 0.444 371 A N 0.433 123.329 122.820 0.127 0.000 1.930 371 A HA -0.178 4.143 4.320 0.001 0.000 0.217 371 A C 1.989 179.650 177.584 0.128 0.000 1.175 371 A CA 1.429 53.544 52.037 0.130 0.000 0.627 371 A CB -0.440 18.663 19.000 0.172 0.000 0.815 371 A HN 0.597 nan 8.150 nan 0.000 0.443 372 E N -0.602 119.692 120.200 0.156 0.000 2.015 372 E HA -0.152 4.198 4.350 0.001 0.000 0.191 372 E C 2.011 178.681 176.600 0.117 0.000 0.991 372 E CA 1.677 58.162 56.400 0.141 0.000 0.802 372 E CB -0.248 29.555 29.700 0.170 0.000 0.759 372 E HN 0.468 nan 8.360 nan 0.000 0.447 373 T N 1.476 116.101 114.554 0.118 0.000 2.653 373 T HA -0.216 4.135 4.350 0.001 0.000 0.268 373 T C 1.858 176.621 174.700 0.105 0.000 1.035 373 T CA 1.577 63.757 62.100 0.134 0.000 1.154 373 T CB -0.245 68.707 68.868 0.140 0.000 0.862 373 T HN 0.204 nan 8.240 nan 0.000 0.441 374 Q N 0.944 120.784 119.800 0.067 0.000 2.002 374 Q HA -0.016 4.325 4.340 0.001 0.000 0.204 374 Q C 2.436 178.458 176.000 0.037 0.000 0.988 374 Q CA 1.523 57.344 55.803 0.030 0.000 0.843 374 Q CB -0.856 27.899 28.738 0.028 0.000 0.908 374 Q HN 0.568 nan 8.270 nan 0.000 0.420 375 A N 0.903 123.756 122.820 0.055 0.000 2.142 375 A HA 0.031 4.352 4.320 0.001 0.000 0.208 375 A C 0.346 177.965 177.584 0.059 0.000 1.344 375 A CA 0.394 52.463 52.037 0.053 0.000 1.045 375 A CB -0.424 18.611 19.000 0.060 0.000 0.784 375 A HN 0.077 nan 8.150 nan 0.000 0.509 376 L N -0.134 121.129 121.223 0.068 0.000 2.341 376 L HA 0.397 4.737 4.340 0.001 0.000 0.267 376 L C 0.721 177.637 176.870 0.076 0.000 1.009 376 L CA -0.128 54.763 54.840 0.084 0.000 0.819 376 L CB 1.823 43.956 42.059 0.123 0.000 1.323 376 L HN 0.345 nan 8.230 nan 0.000 0.425 377 S N 1.087 116.835 115.700 0.079 0.000 2.572 377 S HA 0.077 4.548 4.470 0.001 0.000 0.279 377 S C 1.149 175.800 174.600 0.084 0.000 1.341 377 S CA -0.476 57.763 58.200 0.066 0.000 1.043 377 S CB 0.778 64.017 63.200 0.065 0.000 0.887 377 S HN 0.617 nan 8.310 nan 0.000 0.516 378 M N 3.196 122.820 119.600 0.040 0.000 2.103 378 M HA -0.063 4.417 4.480 0.001 0.000 0.255 378 M C -0.949 175.399 176.300 0.081 0.000 1.074 378 M CA 1.625 56.944 55.300 0.032 0.000 1.090 378 M CB -1.598 30.982 32.600 -0.033 0.000 1.325 378 M HN 0.649 nan 8.290 nan 0.000 0.403 379 P HA 0.005 nan 4.420 nan 0.000 0.218 379 P C 1.169 178.600 177.300 0.218 0.000 1.152 379 P CA 1.993 65.119 63.100 0.044 0.000 0.826 379 P CB -0.330 31.354 31.700 -0.027 0.000 0.790 380 A N 0.248 123.195 122.820 0.211 0.000 1.841 380 A HA -0.245 4.076 4.320 0.001 0.000 0.216 380 A C 2.397 180.118 177.584 0.228 0.000 1.199 380 A CA 1.774 53.944 52.037 0.220 0.000 0.621 380 A CB -2.126 16.973 19.000 0.165 0.000 0.835 380 A HN 0.137 nan 8.150 nan 0.000 0.445 381 Y N 0.702 121.066 120.300 0.106 0.000 2.132 381 Y HA -0.285 4.265 4.550 0.001 0.000 0.280 381 Y C 1.985 177.966 175.900 0.135 0.000 1.193 381 Y CA 2.096 60.253 58.100 0.095 0.000 1.157 381 Y CB -0.301 38.198 38.460 0.065 0.000 0.966 381 Y HN 0.314 nan 8.280 nan 0.000 0.511 382 I N 0.536 121.264 120.570 0.264 0.000 2.315 382 I HA -0.291 3.879 4.170 0.001 0.000 0.248 382 I C 2.474 178.744 176.117 0.255 0.000 1.117 382 I CA 1.841 63.304 61.300 0.271 0.000 1.404 382 I CB -0.455 37.806 38.000 0.435 0.000 1.071 382 I HN 0.285 nan 8.210 nan 0.000 0.419 383 K N 1.963 122.541 120.400 0.297 0.000 2.044 383 K HA -0.011 4.309 4.320 0.001 0.000 0.204 383 K C 2.260 178.913 176.600 0.089 0.000 1.049 383 K CA 1.226 57.664 56.287 0.253 0.000 0.945 383 K CB -0.534 32.126 32.500 0.267 0.000 0.724 383 K HN 0.108 nan 8.250 nan 0.000 0.440 384 A N 1.798 124.643 122.820 0.042 0.000 2.009 384 A HA -0.199 4.122 4.320 0.001 0.000 0.222 384 A C 2.176 179.722 177.584 -0.064 0.000 1.175 384 A CA 1.774 53.800 52.037 -0.018 0.000 0.651 384 A CB -0.542 18.440 19.000 -0.030 0.000 0.815 384 A HN 0.404 nan 8.150 nan 0.000 0.459 385 R N -1.720 118.713 120.500 -0.112 0.000 2.140 385 R HA 0.004 4.345 4.340 0.001 0.000 0.213 385 R C 1.950 178.231 176.300 -0.032 0.000 1.059 385 R CA 1.038 57.063 56.100 -0.124 0.000 1.000 385 R CB -0.556 29.603 30.300 -0.234 0.000 0.910 385 R HN 0.576 nan 8.270 nan 0.000 0.455 386 C N 1.367 120.692 119.300 0.041 0.000 2.430 386 C HA -0.062 4.399 4.460 0.001 0.000 0.288 386 C C 2.162 177.185 174.990 0.056 0.000 1.448 386 C CA 0.791 59.871 59.018 0.103 0.000 1.784 386 C CB -0.739 27.134 27.740 0.221 0.000 1.776 386 C HN 0.330 nan 8.230 nan 0.000 0.547 387 K N -0.064 120.347 120.400 0.017 0.000 2.374 387 K HA 0.156 4.477 4.320 0.001 0.000 0.196 387 K C 0.422 177.014 176.600 -0.012 0.000 1.023 387 K CA 0.359 56.645 56.287 -0.002 0.000 1.103 387 K CB -0.270 32.222 32.500 -0.014 0.000 0.848 387 K HN 0.138 nan 8.250 nan 0.000 0.528 388 L N 1.009 122.220 121.223 -0.019 0.000 2.436 388 L HA 0.258 4.599 4.340 0.001 0.000 0.265 388 L C 1.595 178.450 176.870 -0.025 0.000 1.168 388 L CA 0.638 55.458 54.840 -0.032 0.000 0.815 388 L CB 0.501 42.526 42.059 -0.057 0.000 1.109 388 L HN 0.309 nan 8.230 nan 0.000 0.462 389 A N 2.726 125.528 122.820 -0.031 0.000 1.935 389 A HA -0.253 4.068 4.320 0.001 0.000 0.224 389 A C 1.132 178.703 177.584 -0.021 0.000 1.324 389 A CA 2.140 54.162 52.037 -0.026 0.000 0.686 389 A CB -1.455 17.526 19.000 -0.032 0.000 0.837 389 A HN 0.794 nan 8.150 nan 0.000 0.481 390 T N 0.966 115.501 114.554 -0.032 0.000 2.576 390 T HA 0.325 4.675 4.350 0.001 0.000 0.251 390 T C 0.433 175.135 174.700 0.004 0.000 1.050 390 T CA 0.698 62.785 62.100 -0.022 0.000 1.286 390 T CB -0.156 68.693 68.868 -0.031 0.000 1.028 390 T HN 0.816 nan 8.240 nan 0.000 0.509 391 G N 3.280 112.084 108.800 0.006 0.000 3.378 391 G HA2 0.563 4.524 3.960 0.001 0.000 0.332 391 G HA3 0.563 4.524 3.960 0.001 0.000 0.332 391 G C -0.290 174.621 174.900 0.019 0.000 1.490 391 G CA -0.714 44.397 45.100 0.018 0.000 1.068 391 G HN 0.650 nan 8.290 nan 0.000 0.492 392 E N 0.723 120.938 120.200 0.025 0.000 4.218 392 E HA 0.519 4.870 4.350 0.001 0.000 0.120 392 E C 1.026 177.644 176.600 0.029 0.000 1.177 392 E CA -0.840 55.572 56.400 0.021 0.000 0.754 392 E CB 0.047 29.754 29.700 0.011 0.000 1.924 392 E HN 0.492 nan 8.360 nan 0.000 0.458 393 G N 0.869 109.679 108.800 0.017 0.000 2.614 393 G HA2 0.075 4.036 3.960 0.001 0.000 0.229 393 G HA3 0.075 4.036 3.960 0.001 0.000 0.229 393 G C -0.070 174.858 174.900 0.046 0.000 1.232 393 G CA 0.115 45.224 45.100 0.015 0.000 0.857 393 G HN 0.131 nan 8.290 nan 0.000 0.560 394 S N 0.890 116.626 115.700 0.060 0.000 2.719 394 S HA 0.371 4.842 4.470 0.001 0.000 0.285 394 S C 1.313 176.011 174.600 0.164 0.000 1.137 394 S CA -0.121 58.170 58.200 0.152 0.000 1.012 394 S CB 0.802 64.123 63.200 0.201 0.000 1.134 394 S HN 0.840 nan 8.310 nan 0.000 0.544 395 W N 1.612 122.966 121.300 0.090 0.000 2.342 395 W HA -0.129 4.532 4.660 0.001 0.000 0.297 395 W C 0.813 177.406 176.519 0.124 0.000 1.213 395 W CA 1.124 58.561 57.345 0.154 0.000 1.251 395 W CB -1.152 28.407 29.460 0.164 0.000 1.136 395 W HN 0.618 nan 8.180 nan 0.000 0.526 396 K N 1.012 120.838 120.400 -0.956 0.000 2.242 396 K HA -0.247 4.073 4.320 0.001 0.000 0.206 396 K C 2.458 178.813 176.600 -0.408 0.000 1.045 396 K CA 2.190 57.923 56.287 -0.922 0.000 0.930 396 K CB -0.512 31.679 32.500 -0.514 0.000 0.726 396 K HN 0.101 nan 8.250 nan 0.000 0.462 397 S N 0.878 116.443 115.700 -0.224 0.000 2.369 397 S HA -0.209 4.262 4.470 0.001 0.000 0.225 397 S C 1.868 176.395 174.600 -0.121 0.000 1.043 397 S CA 1.425 59.540 58.200 -0.141 0.000 1.074 397 S CB -0.177 62.945 63.200 -0.129 0.000 0.962 397 S HN 0.159 nan 8.310 nan 0.000 0.433 398 I N 1.329 121.831 120.570 -0.113 0.000 2.058 398 I HA -0.160 4.011 4.170 0.001 0.000 0.235 398 I C 2.257 178.448 176.117 0.123 0.000 1.053 398 I CA 1.254 62.563 61.300 0.014 0.000 1.313 398 I CB -0.779 37.290 38.000 0.115 0.000 1.039 398 I HN 0.351 nan 8.210 nan 0.000 0.396 399 L N 0.365 121.595 121.223 0.011 0.000 2.030 399 L HA -0.361 3.980 4.340 0.001 0.000 0.222 399 L C 2.716 179.558 176.870 -0.048 0.000 1.082 399 L CA 2.918 57.731 54.840 -0.045 0.000 0.785 399 L CB -1.502 40.368 42.059 -0.315 0.000 0.895 399 L HN 0.624 nan 8.230 nan 0.000 0.439 400 T N -3.105 111.399 114.554 -0.084 0.000 2.802 400 T HA -0.301 4.049 4.350 0.001 0.000 0.269 400 T C 1.667 176.316 174.700 -0.084 0.000 1.062 400 T CA 1.744 63.814 62.100 -0.050 0.000 1.133 400 T CB -1.080 67.781 68.868 -0.012 0.000 0.852 400 T HN 0.476 nan 8.240 nan 0.000 0.485 401 F N 0.959 120.747 119.950 -0.269 0.000 2.147 401 F HA 0.288 4.816 4.527 0.001 0.000 0.291 401 F C 1.771 177.291 175.800 -0.466 0.000 1.093 401 F CA -0.449 57.174 58.000 -0.628 0.000 1.263 401 F CB -0.605 37.981 39.000 -0.691 0.000 1.036 401 F HN 0.075 nan 8.300 nan 0.000 0.481 402 F N 1.209 120.619 119.950 -0.901 0.000 2.126 402 F HA -0.187 4.341 4.527 0.001 0.000 0.299 402 F C 2.229 177.733 175.800 -0.494 0.000 1.096 402 F CA 1.983 59.489 58.000 -0.824 0.000 1.255 402 F CB -1.067 37.697 39.000 -0.394 0.000 0.997 402 F HN 0.047 nan 8.300 nan 0.000 0.479 403 N N -1.399 117.226 118.700 -0.124 0.000 2.520 403 N HA -0.214 4.527 4.740 0.001 0.000 0.185 403 N C 1.525 176.983 175.510 -0.088 0.000 1.068 403 N CA 0.474 53.480 53.050 -0.072 0.000 0.911 403 N CB -0.300 38.170 38.487 -0.030 0.000 0.961 403 N HN 0.331 nan 8.380 nan 0.000 0.446 404 Y N 0.548 120.634 120.300 -0.356 0.000 2.365 404 Y HA 0.126 4.677 4.550 0.001 0.000 0.293 404 Y C 1.350 177.070 175.900 -0.301 0.000 1.119 404 Y CA 0.974 58.885 58.100 -0.315 0.000 1.203 404 Y CB 0.106 38.294 38.460 -0.453 0.000 1.026 404 Y HN 0.078 nan 8.280 nan 0.000 0.549 405 Q N 1.101 120.603 119.800 -0.498 0.000 2.373 405 Q HA 0.008 4.349 4.340 0.001 0.000 0.206 405 Q C -0.430 175.443 176.000 -0.212 0.000 0.942 405 Q CA 0.707 56.273 55.803 -0.394 0.000 0.953 405 Q CB -0.821 27.749 28.738 -0.280 0.000 1.022 405 Q HN 0.696 nan 8.270 nan 0.000 0.502 406 N N 0.411 118.996 118.700 -0.192 0.000 2.758 406 N HA -0.179 4.562 4.740 0.001 0.000 0.248 406 N C -1.085 174.391 175.510 -0.056 0.000 1.076 406 N CA 0.147 53.134 53.050 -0.106 0.000 0.696 406 N CB -1.197 37.229 38.487 -0.102 0.000 0.979 406 N HN 0.258 nan 8.380 nan 0.000 0.550 407 I N 1.089 121.632 120.570 -0.045 0.000 2.447 407 I HA 0.130 4.301 4.170 0.001 0.000 0.287 407 I C 0.260 176.387 176.117 0.016 0.000 1.023 407 I CA -0.769 60.533 61.300 0.004 0.000 1.083 407 I CB 1.322 39.349 38.000 0.045 0.000 1.245 407 I HN 0.062 nan 8.210 nan 0.000 0.434 408 E N 6.443 126.658 120.200 0.025 0.000 2.220 408 E HA -0.000 4.350 4.350 0.001 0.000 0.272 408 E C 0.829 177.444 176.600 0.026 0.000 1.099 408 E CA -0.356 56.062 56.400 0.030 0.000 0.907 408 E CB 1.334 31.058 29.700 0.039 0.000 1.022 408 E HN 0.524 nan 8.360 nan 0.000 0.428 409 L N 4.262 125.503 121.223 0.030 0.000 2.197 409 L HA -0.200 4.141 4.340 0.001 0.000 0.215 409 L C 1.852 178.755 176.870 0.054 0.000 1.095 409 L CA 1.474 56.329 54.840 0.024 0.000 0.764 409 L CB -0.320 41.793 42.059 0.090 0.000 0.897 409 L HN 0.781 nan 8.230 nan 0.000 0.436 410 I N -1.478 119.129 120.570 0.060 0.000 3.241 410 I HA -0.234 3.936 4.170 0.001 0.000 0.280 410 I C 1.366 177.517 176.117 0.056 0.000 1.320 410 I CA 0.907 62.239 61.300 0.053 0.000 1.413 410 I CB -0.200 37.828 38.000 0.047 0.000 1.060 410 I HN 0.370 nan 8.210 nan 0.000 0.500 411 T N 0.359 114.951 114.554 0.064 0.000 2.914 411 T HA -0.094 4.257 4.350 0.001 0.000 0.240 411 T C 1.414 176.191 174.700 0.128 0.000 1.025 411 T CA 0.873 63.049 62.100 0.127 0.000 1.198 411 T CB -0.576 68.400 68.868 0.181 0.000 0.892 411 T HN 0.362 nan 8.240 nan 0.000 0.417 412 F N 2.395 122.188 119.950 -0.262 0.000 2.087 412 F HA -0.174 4.354 4.527 0.001 0.000 0.299 412 F C 1.900 177.698 175.800 -0.003 0.000 1.100 412 F CA 1.085 58.864 58.000 -0.370 0.000 1.226 412 F CB -0.806 37.701 39.000 -0.822 0.000 0.983 412 F HN 0.105 nan 8.300 nan 0.000 0.479 413 I N 0.691 121.168 120.570 -0.155 0.000 2.058 413 I HA -0.410 3.761 4.170 0.001 0.000 0.235 413 I C 2.157 178.204 176.117 -0.117 0.000 1.053 413 I CA 2.215 63.432 61.300 -0.139 0.000 1.313 413 I CB -0.999 36.988 38.000 -0.022 0.000 1.039 413 I HN 0.202 nan 8.210 nan 0.000 0.396 414 N N 0.620 119.299 118.700 -0.035 0.000 2.322 414 N HA -0.206 4.535 4.740 0.001 0.000 0.189 414 N C 1.716 177.243 175.510 0.028 0.000 1.012 414 N CA 0.964 54.012 53.050 -0.004 0.000 0.880 414 N CB -0.146 38.357 38.487 0.028 0.000 0.967 414 N HN 0.435 nan 8.380 nan 0.000 0.439 415 A N 1.295 124.148 122.820 0.055 0.000 1.844 415 A HA -0.018 4.303 4.320 0.001 0.000 0.212 415 A C 2.072 179.708 177.584 0.087 0.000 1.221 415 A CA 0.445 52.567 52.037 0.142 0.000 0.607 415 A CB -0.805 18.427 19.000 0.388 0.000 0.878 415 A HN 0.189 nan 8.150 nan 0.000 0.451 416 L N 0.663 121.840 121.223 -0.077 0.000 2.197 416 L HA -0.251 4.089 4.340 0.001 0.000 0.215 416 L C 2.230 179.175 176.870 0.125 0.000 1.095 416 L CA 2.662 57.498 54.840 -0.008 0.000 0.764 416 L CB -0.636 41.269 42.059 -0.257 0.000 0.897 416 L HN 0.562 nan 8.230 nan 0.000 0.436 417 K N -0.616 119.794 120.400 0.017 0.000 2.001 417 K HA -0.280 4.041 4.320 0.001 0.000 0.223 417 K C 1.947 178.561 176.600 0.024 0.000 1.055 417 K CA 2.692 58.969 56.287 -0.017 0.000 0.965 417 K CB -0.406 32.075 32.500 -0.033 0.000 0.730 417 K HN 0.340 nan 8.250 nan 0.000 0.449 418 L N -0.315 120.944 121.223 0.060 0.000 1.994 418 L HA -0.136 4.205 4.340 0.001 0.000 0.208 418 L C 2.423 179.346 176.870 0.089 0.000 1.071 418 L CA 2.018 56.892 54.840 0.057 0.000 0.745 418 L CB -1.181 40.919 42.059 0.069 0.000 0.892 418 L HN 0.480 nan 8.230 nan 0.000 0.431 419 W N 0.823 122.112 121.300 -0.018 0.000 2.283 419 W HA -0.324 4.336 4.660 0.001 0.000 0.335 419 W C 2.405 178.910 176.519 -0.023 0.000 1.313 419 W CA 2.303 59.641 57.345 -0.011 0.000 1.263 419 W CB -0.612 28.862 29.460 0.023 0.000 1.141 419 W HN 0.027 nan 8.180 nan 0.000 0.468 420 L N 0.457 121.712 121.223 0.054 0.000 1.956 420 L HA -0.319 4.022 4.340 0.001 0.000 0.216 420 L C 2.514 179.232 176.870 -0.252 0.000 1.073 420 L CA 2.205 56.931 54.840 -0.189 0.000 0.762 420 L CB -1.249 40.830 42.059 0.033 0.000 0.889 420 L HN -0.044 nan 8.230 nan 0.000 0.433 421 K N 0.208 120.523 120.400 -0.142 0.000 2.520 421 K HA -0.110 4.211 4.320 0.001 0.000 0.197 421 K C 1.269 177.777 176.600 -0.154 0.000 1.044 421 K CA 0.688 56.897 56.287 -0.130 0.000 0.938 421 K CB -0.445 32.002 32.500 -0.088 0.000 0.767 421 K HN 0.597 nan 8.250 nan 0.000 0.481 422 G N 2.038 110.698 108.800 -0.233 0.000 2.187 422 G HA2 -0.291 3.669 3.960 0.001 0.000 0.261 422 G HA3 -0.291 3.669 3.960 0.001 0.000 0.261 422 G C 0.285 175.098 174.900 -0.147 0.000 1.000 422 G CA 0.106 45.050 45.100 -0.260 0.000 0.718 422 G HN 0.314 nan 8.290 nan 0.000 0.519 423 I N 1.154 121.678 120.570 -0.076 0.000 2.880 423 I HA 0.043 4.214 4.170 0.001 0.000 0.296 423 I C -1.318 174.799 176.117 0.001 0.000 1.220 423 I CA -1.198 60.092 61.300 -0.017 0.000 1.435 423 I CB 0.354 38.356 38.000 0.004 0.000 1.339 423 I HN -0.041 nan 8.210 nan 0.000 0.583 424 P HA -0.004 nan 4.420 nan 0.000 0.265 424 P C -0.162 177.180 177.300 0.070 0.000 1.193 424 P CA 0.185 63.342 63.100 0.095 0.000 0.765 424 P CB 0.371 32.169 31.700 0.163 0.000 0.823 425 K N 0.672 121.111 120.400 0.065 0.000 3.547 425 K HA -0.217 4.104 4.320 0.001 0.000 0.309 425 K C 0.085 176.717 176.600 0.052 0.000 1.324 425 K CA 1.240 57.563 56.287 0.061 0.000 0.988 425 K CB -1.072 31.477 32.500 0.081 0.000 1.261 425 K HN 0.561 nan 8.250 nan 0.000 0.444 426 K N -0.104 120.329 120.400 0.055 0.000 2.761 426 K HA 0.096 4.417 4.320 0.001 0.000 0.196 426 K C 0.287 176.977 176.600 0.149 0.000 1.134 426 K CA -0.152 56.189 56.287 0.091 0.000 1.082 426 K CB 0.380 32.931 32.500 0.084 0.000 0.768 426 K HN 0.136 nan 8.250 nan 0.000 0.475 427 N N 1.078 119.829 118.700 0.085 0.000 2.322 427 N HA -0.004 4.736 4.740 0.001 0.000 0.194 427 N C -0.947 174.697 175.510 0.224 0.000 1.126 427 N CA 0.081 53.152 53.050 0.034 0.000 0.845 427 N CB 0.502 38.904 38.487 -0.141 0.000 0.976 427 N HN 0.174 nan 8.380 nan 0.000 0.475 428 C N 1.053 120.510 119.300 0.262 0.000 2.608 428 C HA 0.585 5.045 4.460 0.001 0.000 0.325 428 C C -1.238 173.800 174.990 0.081 0.000 1.147 428 C CA -0.772 58.352 59.018 0.176 0.000 1.359 428 C CB 0.325 28.040 27.740 -0.042 0.000 1.912 428 C HN 0.190 nan 8.230 nan 0.000 0.466 429 L N 5.590 126.783 121.223 -0.050 0.000 2.376 429 L HA 0.719 5.060 4.340 0.001 0.000 0.275 429 L C 0.084 176.831 176.870 -0.205 0.000 0.987 429 L CA -0.445 54.318 54.840 -0.129 0.000 0.828 429 L CB 1.644 43.559 42.059 -0.240 0.000 1.249 429 L HN 0.823 nan 8.230 nan 0.000 0.409 430 A N 3.694 126.500 122.820 -0.023 0.000 2.508 430 A HA 0.532 4.853 4.320 0.001 0.000 0.336 430 A C -0.284 177.461 177.584 0.268 0.000 1.360 430 A CA -0.394 51.694 52.037 0.086 0.000 0.841 430 A CB -0.184 18.942 19.000 0.210 0.000 1.136 430 A HN 0.709 nan 8.150 nan 0.000 0.489 431 F N 3.699 123.749 119.950 0.167 0.000 2.626 431 F HA 0.068 4.596 4.527 0.001 0.000 0.368 431 F C 0.689 176.553 175.800 0.105 0.000 1.227 431 F CA -0.148 57.934 58.000 0.136 0.000 1.302 431 F CB -0.535 38.683 39.000 0.363 0.000 1.733 431 F HN 0.431 nan 8.300 nan 0.000 0.672 432 I N 1.130 121.817 120.570 0.196 0.000 3.161 432 I HA 0.242 4.413 4.170 0.001 0.000 0.284 432 I C 0.976 177.149 176.117 0.093 0.000 1.252 432 I CA 0.561 61.922 61.300 0.103 0.000 1.374 432 I CB 0.359 38.353 38.000 -0.009 0.000 1.359 432 I HN 0.549 nan 8.210 nan 0.000 0.606 433 G N 3.827 112.683 108.800 0.094 0.000 2.315 433 G HA2 0.328 4.289 3.960 0.001 0.000 0.294 433 G HA3 0.328 4.289 3.960 0.001 0.000 0.294 433 G C -3.242 171.712 174.900 0.090 0.000 1.300 433 G CA -0.741 44.423 45.100 0.107 0.000 0.843 433 G HN 0.337 nan 8.290 nan 0.000 0.527 434 P HA 0.395 nan 4.420 nan 0.000 0.282 434 P C -2.695 174.651 177.300 0.077 0.000 1.287 434 P CA -1.691 61.448 63.100 0.065 0.000 0.792 434 P CB 0.307 32.037 31.700 0.050 0.000 1.163 435 P HA -0.016 nan 4.420 nan 0.000 0.271 435 P C -0.158 177.177 177.300 0.060 0.000 1.233 435 P CA 0.493 63.629 63.100 0.061 0.000 0.764 435 P CB -0.217 31.512 31.700 0.048 0.000 0.825 436 N N 0.821 119.558 118.700 0.062 0.000 2.753 436 N HA -0.119 4.622 4.740 0.001 0.000 0.251 436 N C 0.106 175.657 175.510 0.069 0.000 1.097 436 N CA 1.183 54.265 53.050 0.054 0.000 0.786 436 N CB -2.353 36.159 38.487 0.041 0.000 1.137 436 N HN 0.431 nan 8.380 nan 0.000 0.566 437 T N 0.090 114.696 114.554 0.087 0.000 3.565 437 T HA 0.291 4.642 4.350 0.001 0.000 0.248 437 T C 1.329 176.098 174.700 0.114 0.000 1.033 437 T CA 0.610 62.774 62.100 0.106 0.000 0.952 437 T CB -0.591 68.346 68.868 0.114 0.000 1.072 437 T HN 0.618 nan 8.240 nan 0.000 0.609 438 G N 3.509 112.352 108.800 0.072 0.000 2.341 438 G HA2 -0.354 3.606 3.960 0.001 0.000 0.292 438 G HA3 -0.354 3.606 3.960 0.001 0.000 0.292 438 G C 0.292 175.173 174.900 -0.031 0.000 1.021 438 G CA 0.334 45.428 45.100 -0.010 0.000 0.905 438 G HN 0.750 nan 8.290 nan 0.000 0.508 439 K N -0.026 120.450 120.400 0.128 0.000 2.024 439 K HA 0.299 4.619 4.320 0.001 0.000 0.210 439 K C 1.315 178.067 176.600 0.254 0.000 1.181 439 K CA 0.674 57.160 56.287 0.332 0.000 1.234 439 K CB -0.736 31.942 32.500 0.297 0.000 1.179 439 K HN 1.420 nan 8.250 nan 0.000 0.230 440 S N 1.977 117.678 115.700 0.001 0.000 3.368 440 S HA -0.257 4.213 4.470 0.001 0.000 0.381 440 S C 1.095 175.707 174.600 0.020 0.000 0.975 440 S CA 1.290 59.453 58.200 -0.060 0.000 1.199 440 S CB -1.403 62.039 63.200 0.404 0.000 0.902 440 S HN 0.792 nan 8.310 nan 0.000 0.472 441 M N -1.292 118.284 119.600 -0.040 0.000 2.476 441 M HA 0.169 4.650 4.480 0.001 0.000 0.262 441 M C 1.569 177.808 176.300 -0.101 0.000 1.079 441 M CA 1.213 56.488 55.300 -0.042 0.000 1.104 441 M CB -1.376 31.204 32.600 -0.033 0.000 1.409 441 M HN 0.586 nan 8.290 nan 0.000 0.467 442 L N -0.663 120.466 121.223 -0.157 0.000 2.316 442 L HA 0.056 4.397 4.340 0.001 0.000 0.207 442 L C 2.381 179.196 176.870 -0.091 0.000 1.070 442 L CA 0.136 54.877 54.840 -0.165 0.000 0.820 442 L CB -0.578 41.315 42.059 -0.278 0.000 0.992 442 L HN 0.309 nan 8.230 nan 0.000 0.466 443 C N 1.213 120.433 119.300 -0.134 0.000 4.666 443 C HA -0.105 4.355 4.460 0.001 0.000 0.295 443 C C 2.632 177.756 174.990 0.224 0.000 1.271 443 C CA 0.835 59.924 59.018 0.119 0.000 1.825 443 C CB -1.141 26.612 27.740 0.022 0.000 2.116 443 C HN 0.710 nan 8.230 nan 0.000 0.453 444 N N 1.699 120.570 118.700 0.285 0.000 2.187 444 N HA -0.182 4.559 4.740 0.001 0.000 0.194 444 N C 0.973 176.444 175.510 -0.065 0.000 1.002 444 N CA 2.039 55.168 53.050 0.131 0.000 0.882 444 N CB -0.769 37.749 38.487 0.052 0.000 1.003 444 N HN 0.477 nan 8.380 nan 0.000 0.443 445 S N -1.182 114.423 115.700 -0.159 0.000 2.979 445 S HA 0.478 4.948 4.470 0.001 0.000 0.210 445 S C 0.455 174.583 174.600 -0.787 0.000 1.364 445 S CA -0.707 57.169 58.200 -0.539 0.000 1.208 445 S CB -0.855 62.095 63.200 -0.417 0.000 1.167 445 S HN 0.392 nan 8.310 nan 0.000 0.519 446 L N -0.003 121.081 121.223 -0.231 0.000 2.726 446 L HA 0.312 4.652 4.340 0.001 0.000 0.287 446 L C 1.149 178.094 176.870 0.125 0.000 1.047 446 L CA 0.159 55.216 54.840 0.361 0.000 1.304 446 L CB -0.139 42.274 42.059 0.590 0.000 2.440 446 L HN 0.318 nan 8.230 nan 0.000 0.569 447 I N 1.983 122.202 120.570 -0.585 0.000 3.444 447 I HA -0.158 4.013 4.170 0.001 0.000 0.287 447 I C 2.324 178.336 176.117 -0.176 0.000 1.302 447 I CA 0.533 61.273 61.300 -0.933 0.000 1.368 447 I CB -0.332 37.116 38.000 -0.920 0.000 1.048 447 I HN 0.427 nan 8.210 nan 0.000 0.487 448 H N 0.353 119.333 119.070 -0.150 0.000 2.415 448 H HA -0.079 4.477 4.556 0.001 0.000 0.297 448 H C 1.838 177.224 175.328 0.096 0.000 1.048 448 H CA 0.628 56.673 56.048 -0.005 0.000 1.365 448 H CB -1.108 28.637 29.762 -0.030 0.000 1.421 448 H HN 0.376 nan 8.280 nan 0.000 0.533 449 F N 0.918 120.518 119.950 -0.583 0.000 2.724 449 F HA -0.014 4.514 4.527 0.002 0.000 0.297 449 F C 1.417 177.094 175.800 -0.205 0.000 1.200 449 F CA -0.036 57.640 58.000 -0.540 0.000 1.468 449 F CB 0.253 39.117 39.000 -0.227 0.000 1.116 449 F HN 0.106 nan 8.300 nan 0.000 0.599 450 L N -1.909 119.351 121.223 0.062 0.000 2.515 450 L HA 0.262 4.602 4.340 0.001 0.000 0.202 450 L C 1.894 178.843 176.870 0.130 0.000 1.056 450 L CA 0.511 55.369 54.840 0.029 0.000 0.847 450 L CB -0.608 41.432 42.059 -0.033 0.000 1.131 450 L HN 0.017 nan 8.230 nan 0.000 0.484 451 G N -0.590 108.329 108.800 0.197 0.000 3.392 451 G HA2 0.414 4.375 3.960 0.001 0.000 0.188 451 G HA3 0.414 4.375 3.960 0.001 0.000 0.188 451 G C 0.492 175.483 174.900 0.151 0.000 1.485 451 G CA 0.309 45.588 45.100 0.298 0.000 0.943 451 G HN 0.246 nan 8.290 nan 0.000 0.627 452 G N -0.300 108.551 108.800 0.085 0.000 2.224 452 G HA2 0.368 4.329 3.960 0.001 0.000 0.357 452 G HA3 0.368 4.329 3.960 0.001 0.000 0.357 452 G C 0.407 175.338 174.900 0.052 0.000 1.436 452 G CA 1.356 46.481 45.100 0.042 0.000 1.070 452 G HN 1.612 nan 8.290 nan 0.000 0.556 453 S N -2.921 112.804 115.700 0.043 0.000 2.651 453 S HA 0.612 5.082 4.470 0.001 0.000 0.279 453 S C -0.248 174.385 174.600 0.055 0.000 1.148 453 S CA -0.632 57.600 58.200 0.054 0.000 0.837 453 S CB 1.426 64.642 63.200 0.027 0.000 1.138 453 S HN 0.581 nan 8.310 nan 0.000 0.478 454 V N 0.692 120.647 119.914 0.069 0.000 3.893 454 V HA 0.390 4.510 4.120 0.001 0.000 0.284 454 V C -0.116 175.978 176.094 0.001 0.000 1.040 454 V CA -0.139 62.183 62.300 0.035 0.000 1.050 454 V CB -0.241 31.600 31.823 0.031 0.000 1.209 454 V HN 0.808 nan 8.190 nan 0.000 0.457 455 L N 0.714 121.932 121.223 -0.008 0.000 3.138 455 L HA 0.154 4.495 4.340 0.001 0.000 0.248 455 L C -0.360 176.513 176.870 0.006 0.000 0.954 455 L CA -0.140 54.691 54.840 -0.016 0.000 1.147 455 L CB 1.587 43.596 42.059 -0.083 0.000 1.648 455 L HN 0.658 nan 8.230 nan 0.000 0.567 456 S N 0.506 116.228 115.700 0.037 0.000 2.738 456 S HA 0.186 4.657 4.470 0.001 0.000 0.227 456 S C 0.848 175.485 174.600 0.061 0.000 1.311 456 S CA -0.517 57.701 58.200 0.031 0.000 1.249 456 S CB -0.114 63.099 63.200 0.022 0.000 1.030 456 S HN 0.543 nan 8.310 nan 0.000 0.512 457 F N 2.918 122.776 119.950 -0.154 0.000 2.039 457 F HA 0.066 4.594 4.527 0.002 0.000 0.294 457 F C 2.506 178.161 175.800 -0.242 0.000 1.130 457 F CA 1.205 59.068 58.000 -0.228 0.000 1.189 457 F CB -1.095 37.703 39.000 -0.336 0.000 0.983 457 F HN 0.484 nan 8.300 nan 0.000 0.471 458 A N 0.560 123.246 122.820 -0.223 0.000 1.942 458 A HA -0.489 3.832 4.320 0.001 0.000 0.227 458 A C 2.217 179.655 177.584 -0.244 0.000 1.445 458 A CA 2.667 54.536 52.037 -0.280 0.000 0.704 458 A CB -1.989 16.917 19.000 -0.157 0.000 0.841 458 A HN 0.710 nan 8.150 nan 0.000 0.495 459 N N -0.857 117.767 118.700 -0.127 0.000 2.202 459 N HA -0.269 4.472 4.740 0.001 0.000 0.197 459 N C 0.093 175.601 175.510 -0.004 0.000 0.995 459 N CA 1.650 54.680 53.050 -0.033 0.000 0.894 459 N CB -0.074 38.428 38.487 0.025 0.000 1.010 459 N HN 0.912 nan 8.380 nan 0.000 0.453 460 H N -2.397 116.472 119.070 -0.334 0.000 3.267 460 H HA 0.176 4.733 4.556 0.001 0.000 0.319 460 H C -0.803 174.130 175.328 -0.658 0.000 1.191 460 H CA -0.690 55.150 56.048 -0.346 0.000 1.562 460 H CB 0.098 29.719 29.762 -0.234 0.000 2.076 460 H HN -0.100 nan 8.280 nan 0.000 0.429 461 K N 1.317 121.255 120.400 -0.771 0.000 2.486 461 K HA -0.029 4.291 4.320 0.001 0.000 0.194 461 K C 1.762 178.053 176.600 -0.514 0.000 1.033 461 K CA 0.877 56.555 56.287 -1.015 0.000 1.004 461 K CB 0.370 32.671 32.500 -0.331 0.000 0.798 461 K HN 0.613 nan 8.250 nan 0.000 0.495 462 S N -0.010 115.505 115.700 -0.308 0.000 2.465 462 S HA -0.172 4.299 4.470 0.001 0.000 0.241 462 S C 0.697 175.304 174.600 0.012 0.000 1.000 462 S CA 0.648 58.821 58.200 -0.044 0.000 0.964 462 S CB -0.503 62.747 63.200 0.084 0.000 0.763 462 S HN 0.318 nan 8.310 nan 0.000 0.512 463 H N 0.643 119.514 119.070 -0.331 0.000 2.864 463 H HA 0.343 4.900 4.556 0.001 0.000 0.281 463 H C -0.081 175.110 175.328 -0.229 0.000 1.093 463 H CA -1.549 54.386 56.048 -0.189 0.000 1.453 463 H CB -0.147 29.522 29.762 -0.154 0.000 1.462 463 H HN 0.195 nan 8.280 nan 0.000 0.480 464 F N 3.852 123.274 119.950 -0.881 0.000 2.772 464 F HA 0.076 4.603 4.527 0.001 0.000 0.302 464 F C -0.199 174.899 175.800 -1.170 0.000 1.225 464 F CA 0.054 57.414 58.000 -1.066 0.000 1.429 464 F CB -0.191 38.039 39.000 -1.284 0.000 1.104 464 F HN 0.564 nan 8.300 nan 0.000 0.550 465 W N 0.635 121.840 121.300 -0.158 0.000 1.986 465 W HA 0.313 4.974 4.660 0.002 0.000 0.287 465 W C 0.537 176.893 176.519 -0.271 0.000 0.866 465 W CA -0.843 56.387 57.345 -0.193 0.000 2.056 465 W CB 0.211 29.572 29.460 -0.166 0.000 2.290 465 W HN -0.114 nan 8.180 nan 0.000 0.396 466 L N 2.440 123.395 121.223 -0.445 0.000 1.946 466 L HA 0.353 4.693 4.340 0.001 0.000 0.213 466 L C 2.012 178.588 176.870 -0.490 0.000 1.149 466 L CA 1.813 56.083 54.840 -0.950 0.000 0.910 466 L CB -0.958 40.307 42.059 -1.322 0.000 0.939 466 L HN 0.172 nan 8.230 nan 0.000 0.501 467 A N -0.444 122.134 122.820 -0.404 0.000 2.223 467 A HA 0.069 4.390 4.320 0.001 0.000 0.222 467 A C 1.923 179.431 177.584 -0.127 0.000 1.317 467 A CA 0.802 52.699 52.037 -0.233 0.000 0.985 467 A CB -1.600 17.284 19.000 -0.192 0.000 0.858 467 A HN 0.737 nan 8.150 nan 0.000 0.496 468 S N -0.413 115.234 115.700 -0.089 0.000 2.488 468 S HA -0.061 4.410 4.470 0.001 0.000 0.246 468 S C 0.613 175.191 174.600 -0.037 0.000 0.992 468 S CA 0.426 58.617 58.200 -0.016 0.000 0.963 468 S CB -0.787 62.437 63.200 0.039 0.000 0.754 468 S HN 0.510 nan 8.310 nan 0.000 0.519 469 L N 2.099 123.286 121.223 -0.059 0.000 2.313 469 L HA 0.663 5.003 4.340 0.001 0.000 0.282 469 L C 0.393 177.231 176.870 -0.054 0.000 1.092 469 L CA -0.247 54.561 54.840 -0.053 0.000 0.831 469 L CB 0.618 42.642 42.059 -0.058 0.000 1.159 469 L HN 0.372 nan 8.230 nan 0.000 0.442 470 A N 2.056 124.849 122.820 -0.045 0.000 2.568 470 A HA 0.556 4.877 4.320 0.001 0.000 0.291 470 A C -0.577 176.980 177.584 -0.044 0.000 1.159 470 A CA -0.514 51.495 52.037 -0.046 0.000 0.679 470 A CB 1.224 20.203 19.000 -0.036 0.000 1.285 470 A HN 0.763 nan 8.150 nan 0.000 0.428 471 D N -0.355 120.015 120.400 -0.049 0.000 2.907 471 D HA -0.134 4.507 4.640 0.001 0.000 0.226 471 D C 0.110 176.372 176.300 -0.064 0.000 1.141 471 D CA 1.826 55.797 54.000 -0.049 0.000 0.779 471 D CB -2.053 38.728 40.800 -0.031 0.000 1.095 471 D HN 1.192 nan 8.370 nan 0.000 0.430 472 T N -3.035 111.467 114.554 -0.086 0.000 2.900 472 T HA 0.605 4.955 4.350 0.001 0.000 0.303 472 T C 0.962 175.569 174.700 -0.156 0.000 1.142 472 T CA -1.136 60.899 62.100 -0.108 0.000 1.007 472 T CB 2.221 71.052 68.868 -0.061 0.000 1.156 472 T HN 0.077 nan 8.240 nan 0.000 0.490 473 R N 0.463 120.823 120.500 -0.233 0.000 2.334 473 R HA 0.647 4.988 4.340 0.001 0.000 0.216 473 R C 0.499 176.690 176.300 -0.181 0.000 0.905 473 R CA -0.345 55.599 56.100 -0.260 0.000 1.064 473 R CB 0.263 30.296 30.300 -0.445 0.000 1.046 473 R HN 0.705 nan 8.270 nan 0.000 0.508 474 A N 0.690 123.457 122.820 -0.088 0.000 2.556 474 A HA 0.847 5.168 4.320 0.001 0.000 0.294 474 A C -1.327 176.282 177.584 0.042 0.000 1.091 474 A CA -0.326 51.703 52.037 -0.013 0.000 0.704 474 A CB 1.875 20.933 19.000 0.095 0.000 1.300 474 A HN 0.255 nan 8.150 nan 0.000 0.406 475 A N 0.055 122.943 122.820 0.113 0.000 2.525 475 A HA 0.963 5.284 4.320 0.001 0.000 0.291 475 A C -1.476 176.195 177.584 0.146 0.000 1.268 475 A CA -0.517 51.580 52.037 0.099 0.000 0.712 475 A CB 1.515 20.542 19.000 0.045 0.000 1.320 475 A HN 2.205 nan 8.150 nan 0.000 0.456 476 L N -1.076 120.195 121.223 0.079 0.000 3.002 476 L HA 0.609 4.949 4.340 0.001 0.000 0.267 476 L C -2.157 174.719 176.870 0.011 0.000 0.997 476 L CA -0.309 54.559 54.840 0.046 0.000 0.961 476 L CB 1.396 43.471 42.059 0.028 0.000 1.502 476 L HN 0.769 nan 8.230 nan 0.000 0.408 477 V N 2.757 122.670 119.914 -0.002 0.000 2.555 477 V HA 0.226 4.347 4.120 0.001 0.000 0.283 477 V C 0.196 176.285 176.094 -0.009 0.000 1.020 477 V CA -0.468 61.820 62.300 -0.020 0.000 0.883 477 V CB 1.286 33.094 31.823 -0.025 0.000 1.030 477 V HN 0.858 nan 8.190 nan 0.000 0.448 478 D N 2.054 122.449 120.400 -0.008 0.000 2.003 478 D HA -0.096 4.545 4.640 0.001 0.000 0.251 478 D C 0.847 177.169 176.300 0.038 0.000 1.063 478 D CA 1.644 55.649 54.000 0.009 0.000 0.968 478 D CB 0.240 41.038 40.800 -0.003 0.000 1.349 478 D HN 0.631 nan 8.370 nan 0.000 0.514 479 D N -0.885 119.534 120.400 0.031 0.000 2.294 479 D HA 0.547 5.188 4.640 0.001 0.000 0.250 479 D C -1.167 175.155 176.300 0.036 0.000 1.058 479 D CA -0.213 53.821 54.000 0.057 0.000 0.950 479 D CB 1.483 42.312 40.800 0.049 0.000 1.158 479 D HN 0.186 nan 8.370 nan 0.000 0.453 480 A N 1.145 124.021 122.820 0.093 0.000 2.459 480 A HA 0.502 4.823 4.320 0.001 0.000 0.296 480 A C 0.125 177.813 177.584 0.175 0.000 1.039 480 A CA -0.672 51.401 52.037 0.061 0.000 0.698 480 A CB 1.224 20.223 19.000 -0.001 0.000 1.261 480 A HN 0.523 nan 8.150 nan 0.000 0.405 481 T N -0.863 113.763 114.554 0.120 0.000 2.814 481 T HA 0.266 4.617 4.350 0.001 0.000 0.284 481 T C 1.067 175.974 174.700 0.345 0.000 0.998 481 T CA 0.139 62.351 62.100 0.187 0.000 0.935 481 T CB 0.284 69.227 68.868 0.126 0.000 1.167 481 T HN 0.615 nan 8.240 nan 0.000 0.545 482 H N 0.147 119.402 119.070 0.307 0.000 2.423 482 H HA 0.025 4.582 4.556 0.002 0.000 0.297 482 H C 2.445 178.044 175.328 0.452 0.000 1.075 482 H CA 1.788 58.096 56.048 0.434 0.000 1.342 482 H CB -0.667 29.265 29.762 0.283 0.000 1.395 482 H HN 0.770 nan 8.280 nan 0.000 0.530 483 A N 0.107 123.171 122.820 0.408 0.000 1.908 483 A HA -0.199 4.122 4.320 0.001 0.000 0.218 483 A C 2.678 180.380 177.584 0.197 0.000 1.181 483 A CA 1.445 53.650 52.037 0.280 0.000 0.627 483 A CB -1.458 17.637 19.000 0.158 0.000 0.818 483 A HN 0.585 nan 8.150 nan 0.000 0.445 484 C N -2.009 117.306 119.300 0.025 0.000 2.452 484 C HA -0.027 4.434 4.460 0.001 0.000 0.300 484 C C 1.555 176.275 174.990 -0.450 0.000 1.509 484 C CA 0.768 59.595 59.018 -0.319 0.000 1.722 484 C CB -2.242 25.243 27.740 -0.426 0.000 1.591 484 C HN 0.724 nan 8.230 nan 0.000 0.592 485 W N -1.084 120.328 121.300 0.187 0.000 3.231 485 W HA 0.266 4.926 4.660 0.001 0.000 0.234 485 W C 2.442 178.855 176.519 -0.177 0.000 1.099 485 W CA -0.417 57.022 57.345 0.155 0.000 1.467 485 W CB -0.312 29.316 29.460 0.280 0.000 0.800 485 W HN -0.042 nan 8.180 nan 0.000 0.739 486 R N 0.024 120.634 120.500 0.183 0.000 2.075 486 R HA -0.154 4.187 4.340 0.001 0.000 0.232 486 R C 1.888 178.252 176.300 0.106 0.000 1.126 486 R CA 1.755 57.876 56.100 0.035 0.000 0.963 486 R CB -1.004 29.436 30.300 0.233 0.000 0.858 486 R HN 0.222 nan 8.270 nan 0.000 0.435 487 Y N 0.911 121.254 120.300 0.072 0.000 2.014 487 Y HA -0.358 4.193 4.550 0.001 0.000 0.272 487 Y C 2.074 178.001 175.900 0.044 0.000 1.164 487 Y CA 1.776 59.930 58.100 0.089 0.000 1.114 487 Y CB -0.336 38.051 38.460 -0.122 0.000 0.961 487 Y HN -0.123 nan 8.280 nan 0.000 0.489 488 F N 0.863 120.960 119.950 0.245 0.000 2.043 488 F HA -0.333 4.195 4.527 0.001 0.000 0.297 488 F C 2.635 178.435 175.800 -0.001 0.000 1.118 488 F CA 2.198 60.252 58.000 0.091 0.000 1.202 488 F CB -1.152 37.844 39.000 -0.006 0.000 0.965 488 F HN 0.238 nan 8.300 nan 0.000 0.482 489 D N -0.681 119.797 120.400 0.131 0.000 2.158 489 D HA -0.140 4.501 4.640 0.001 0.000 0.197 489 D C 1.661 177.956 176.300 -0.009 0.000 0.995 489 D CA 1.801 55.784 54.000 -0.029 0.000 0.846 489 D CB 0.048 40.751 40.800 -0.162 0.000 0.941 489 D HN 0.303 nan 8.370 nan 0.000 0.456 490 T N -0.884 113.654 114.554 -0.028 0.000 3.259 490 T HA -0.013 4.337 4.350 0.001 0.000 0.190 490 T C 1.696 176.296 174.700 -0.166 0.000 0.797 490 T CA 0.414 62.417 62.100 -0.162 0.000 2.302 490 T CB -1.079 67.562 68.868 -0.378 0.000 1.952 490 T HN 0.055 nan 8.240 nan 0.000 0.414 491 Y N 0.787 120.967 120.300 -0.200 0.000 2.030 491 Y HA -0.078 4.473 4.550 0.001 0.000 0.272 491 Y C 1.682 177.514 175.900 -0.113 0.000 1.185 491 Y CA 0.640 58.598 58.100 -0.236 0.000 1.120 491 Y CB -0.656 37.480 38.460 -0.542 0.000 0.955 491 Y HN 0.080 nan 8.280 nan 0.000 0.495 492 L N 1.283 122.584 121.223 0.129 0.000 2.934 492 L HA 0.174 4.515 4.340 0.001 0.000 0.233 492 L C 1.398 178.372 176.870 0.173 0.000 1.358 492 L CA 0.556 55.499 54.840 0.170 0.000 1.233 492 L CB -0.953 41.248 42.059 0.237 0.000 1.594 492 L HN 0.132 nan 8.230 nan 0.000 0.439 493 R N -0.940 119.622 120.500 0.103 0.000 2.210 493 R HA 0.017 4.358 4.340 0.001 0.000 0.203 493 R C 1.481 177.831 176.300 0.085 0.000 1.010 493 R CA 0.544 56.681 56.100 0.061 0.000 1.008 493 R CB 0.432 30.767 30.300 0.057 0.000 0.923 493 R HN 0.484 nan 8.270 nan 0.000 0.469 494 N N 1.024 119.791 118.700 0.111 0.000 2.080 494 N HA -0.118 4.623 4.740 0.001 0.000 0.189 494 N C 0.998 176.619 175.510 0.186 0.000 1.036 494 N CA 1.393 54.536 53.050 0.156 0.000 0.846 494 N CB -0.210 38.360 38.487 0.139 0.000 1.015 494 N HN 0.097 nan 8.380 nan 0.000 0.423 495 A N -0.209 122.670 122.820 0.098 0.000 2.253 495 A HA 0.162 4.483 4.320 0.001 0.000 0.225 495 A C 0.722 178.258 177.584 -0.079 0.000 1.521 495 A CA 0.660 52.686 52.037 -0.019 0.000 1.494 495 A CB -0.998 18.003 19.000 0.001 0.000 0.804 495 A HN 0.309 nan 8.150 nan 0.000 0.614 496 L N -2.951 118.265 121.223 -0.013 0.000 1.906 496 L HA 0.208 4.549 4.340 0.001 0.000 0.169 496 L C 0.836 177.795 176.870 0.148 0.000 1.261 496 L CA 0.017 54.849 54.840 -0.013 0.000 1.110 496 L CB -0.084 41.953 42.059 -0.038 0.000 2.318 496 L HN 0.185 nan 8.230 nan 0.000 0.489 497 D N 0.183 120.739 120.400 0.261 0.000 3.318 497 D HA 0.200 4.840 4.640 0.001 0.000 0.210 497 D C 0.354 176.827 176.300 0.289 0.000 1.157 497 D CA 0.326 54.503 54.000 0.294 0.000 1.234 497 D CB -0.284 40.651 40.800 0.225 0.000 1.003 497 D HN 0.060 nan 8.370 nan 0.000 0.316 498 G N 0.155 109.015 108.800 0.100 0.000 2.298 498 G HA2 0.273 4.234 3.960 0.001 0.000 0.263 498 G HA3 0.273 4.234 3.960 0.001 0.000 0.263 498 G C -0.392 174.516 174.900 0.013 0.000 1.229 498 G CA 0.365 45.424 45.100 -0.068 0.000 0.976 498 G HN 0.274 nan 8.290 nan 0.000 0.459 499 Y N 2.193 122.502 120.300 0.017 0.000 3.056 499 Y HA 0.666 5.216 4.550 0.001 0.000 0.294 499 Y C -1.315 174.591 175.900 0.010 0.000 1.275 499 Y CA -1.753 56.355 58.100 0.013 0.000 1.148 499 Y CB -0.536 37.926 38.460 0.005 0.000 1.085 499 Y HN 0.388 nan 8.280 nan 0.000 0.747 500 P HA -0.149 nan 4.420 nan 0.000 0.014 500 P C -1.073 176.281 177.300 0.089 0.000 0.570 500 P CA -0.021 63.164 63.100 0.141 0.000 1.035 500 P CB -1.244 30.503 31.700 0.079 0.000 1.909 501 V N -0.437 119.531 119.914 0.089 0.000 2.742 501 V HA -0.109 4.012 4.120 0.001 0.000 0.302 501 V C 1.338 177.455 176.094 0.040 0.000 1.133 501 V CA 1.207 63.543 62.300 0.059 0.000 1.284 501 V CB 0.022 31.871 31.823 0.043 0.000 0.850 501 V HN 0.574 nan 8.190 nan 0.000 0.494 502 S N 6.657 122.382 115.700 0.043 0.000 2.414 502 S HA 0.400 4.871 4.470 0.001 0.000 0.290 502 S C -0.372 174.248 174.600 0.033 0.000 1.160 502 S CA -0.666 57.560 58.200 0.043 0.000 1.069 502 S CB 0.458 63.692 63.200 0.056 0.000 1.012 502 S HN 0.533 nan 8.310 nan 0.000 0.510 503 I N 2.481 123.065 120.570 0.024 0.000 2.385 503 I HA 0.369 4.540 4.170 0.001 0.000 0.294 503 I C -0.427 175.733 176.117 0.072 0.000 0.988 503 I CA -0.573 60.730 61.300 0.005 0.000 1.265 503 I CB 1.494 39.485 38.000 -0.015 0.000 1.388 503 I HN 0.716 nan 8.210 nan 0.000 0.480 504 D N 6.778 127.244 120.400 0.109 0.000 2.392 504 D HA 0.326 4.966 4.640 0.001 0.000 0.228 504 D C -0.188 176.398 176.300 0.476 0.000 1.074 504 D CA -0.415 53.761 54.000 0.294 0.000 0.838 504 D CB 0.753 41.857 40.800 0.507 0.000 1.067 504 D HN 0.372 nan 8.370 nan 0.000 0.511 505 R N 1.879 122.582 120.500 0.338 0.000 2.691 505 R HA 0.514 4.854 4.340 0.001 0.000 0.259 505 R C -0.096 176.141 176.300 -0.105 0.000 1.048 505 R CA -1.055 55.147 56.100 0.169 0.000 1.086 505 R CB 0.860 31.161 30.300 0.001 0.000 1.166 505 R HN 0.220 nan 8.270 nan 0.000 0.526 506 K N 0.301 120.160 120.400 -0.902 0.000 2.174 506 K HA 0.206 4.526 4.320 0.001 0.000 0.275 506 K C -0.453 175.824 176.600 -0.539 0.000 1.015 506 K CA -0.679 54.959 56.287 -1.082 0.000 0.933 506 K CB 0.617 32.010 32.500 -1.845 0.000 1.025 506 K HN 0.760 nan 8.250 nan 0.000 0.463 507 H N -0.859 118.114 119.070 -0.162 0.000 3.631 507 H HA -0.155 4.402 4.556 0.001 0.000 0.202 507 H C -0.871 174.423 175.328 -0.057 0.000 1.029 507 H CA 1.346 57.340 56.048 -0.089 0.000 1.208 507 H CB -1.238 28.457 29.762 -0.111 0.000 1.124 507 H HN 0.711 nan 8.280 nan 0.000 0.329 508 K N -0.383 120.026 120.400 0.016 0.000 2.433 508 K HA 0.807 5.127 4.320 0.001 0.000 0.252 508 K C 0.118 176.741 176.600 0.037 0.000 1.015 508 K CA -0.194 56.108 56.287 0.024 0.000 0.860 508 K CB 2.584 35.088 32.500 0.006 0.000 1.359 508 K HN 0.113 nan 8.250 nan 0.000 0.452 509 A N 0.754 123.598 122.820 0.039 0.000 2.327 509 A HA 0.589 4.910 4.320 0.001 0.000 0.255 509 A C -0.156 177.464 177.584 0.060 0.000 1.099 509 A CA -0.125 51.941 52.037 0.048 0.000 0.801 509 A CB 0.206 19.229 19.000 0.037 0.000 1.062 509 A HN 0.733 nan 8.150 nan 0.000 0.496 510 A N -0.305 122.559 122.820 0.073 0.000 2.351 510 A HA 0.546 4.867 4.320 0.001 0.000 0.257 510 A C 0.238 177.857 177.584 0.058 0.000 1.087 510 A CA 0.033 52.122 52.037 0.085 0.000 0.798 510 A CB 0.347 19.408 19.000 0.101 0.000 1.033 510 A HN 1.751 nan 8.150 nan 0.000 0.488 511 V N 0.835 120.780 119.914 0.052 0.000 3.145 511 V HA 0.807 4.928 4.120 0.001 0.000 0.311 511 V C -1.127 174.988 176.094 0.033 0.000 1.238 511 V CA -0.276 62.046 62.300 0.036 0.000 1.066 511 V CB 2.169 34.007 31.823 0.025 0.000 1.144 511 V HN 1.185 nan 8.190 nan 0.000 0.465 512 Q N 1.249 121.064 119.800 0.026 0.000 2.426 512 Q HA 0.782 5.122 4.340 0.001 0.000 0.278 512 Q C -1.577 174.437 176.000 0.023 0.000 1.007 512 Q CA -0.672 55.148 55.803 0.028 0.000 0.850 512 Q CB 2.621 31.379 28.738 0.033 0.000 1.427 512 Q HN 0.666 nan 8.270 nan 0.000 0.391 513 I N -0.662 119.923 120.570 0.025 0.000 3.203 513 I HA 0.214 4.385 4.170 0.001 0.000 0.321 513 I C -1.277 174.855 176.117 0.026 0.000 1.415 513 I CA -1.249 60.064 61.300 0.021 0.000 0.909 513 I CB 1.844 39.845 38.000 0.002 0.000 1.260 513 I HN 0.494 nan 8.210 nan 0.000 0.499 514 K N 2.065 122.470 120.400 0.009 0.000 2.378 514 K HA 0.507 4.827 4.320 0.001 0.000 0.288 514 K C -0.477 176.085 176.600 -0.063 0.000 1.057 514 K CA -0.176 56.104 56.287 -0.011 0.000 0.971 514 K CB 0.806 33.292 32.500 -0.024 0.000 0.975 514 K HN 0.525 nan 8.250 nan 0.000 0.475 515 A N 6.020 128.781 122.820 -0.098 0.000 2.276 515 A HA 0.325 4.646 4.320 0.001 0.000 0.300 515 A C -1.842 175.632 177.584 -0.182 0.000 1.235 515 A CA -1.432 50.530 52.037 -0.126 0.000 0.867 515 A CB -0.053 18.876 19.000 -0.118 0.000 1.137 515 A HN 0.515 nan 8.150 nan 0.000 0.527 516 P HA 0.273 nan 4.420 nan 0.000 0.272 516 P C -2.778 174.362 177.300 -0.267 0.000 1.240 516 P CA -1.334 61.632 63.100 -0.222 0.000 0.791 516 P CB -0.396 31.197 31.700 -0.178 0.000 0.978 517 P HA 0.057 nan 4.420 nan 0.000 0.264 517 P C -0.102 177.153 177.300 -0.075 0.000 1.183 517 P CA 0.782 63.471 63.100 -0.685 0.000 0.763 517 P CB 0.238 30.809 31.700 -1.883 0.000 0.807 518 L N 3.351 124.730 121.223 0.260 0.000 2.416 518 L HA 0.627 4.967 4.340 0.001 0.000 0.263 518 L C 0.153 177.300 176.870 0.462 0.000 1.065 518 L CA -0.883 54.165 54.840 0.346 0.000 0.798 518 L CB 0.550 42.700 42.059 0.152 0.000 1.267 518 L HN 0.216 nan 8.230 nan 0.000 0.467 519 L N 0.490 121.797 121.223 0.139 0.000 2.643 519 L HA 0.548 4.889 4.340 0.001 0.000 0.257 519 L C -1.342 175.481 176.870 -0.079 0.000 0.922 519 L CA -0.579 54.199 54.840 -0.103 0.000 0.909 519 L CB 2.273 44.209 42.059 -0.205 0.000 1.424 519 L HN 0.272 nan 8.230 nan 0.000 0.422 520 V N -0.548 119.296 119.914 -0.118 0.000 3.160 520 V HA 0.911 5.032 4.120 0.001 0.000 0.310 520 V C -0.426 175.710 176.094 0.071 0.000 1.181 520 V CA -0.713 61.596 62.300 0.015 0.000 1.047 520 V CB 2.228 34.102 31.823 0.086 0.000 1.068 520 V HN 0.859 nan 8.190 nan 0.000 0.441 521 T N -1.491 113.172 114.554 0.181 0.000 2.923 521 T HA 0.835 5.186 4.350 0.001 0.000 0.311 521 T C -0.856 174.020 174.700 0.294 0.000 1.183 521 T CA 0.012 62.258 62.100 0.243 0.000 1.020 521 T CB 1.878 70.861 68.868 0.192 0.000 1.165 521 T HN 1.700 nan 8.240 nan 0.000 0.482 522 S N 0.740 116.610 115.700 0.284 0.000 2.688 522 S HA 0.368 4.839 4.470 0.001 0.000 0.269 522 S C -0.818 173.881 174.600 0.165 0.000 1.060 522 S CA -0.665 57.694 58.200 0.266 0.000 0.844 522 S CB 0.769 64.243 63.200 0.456 0.000 1.095 522 S HN 0.770 nan 8.310 nan 0.000 0.466 523 N N 0.968 119.742 118.700 0.123 0.000 2.236 523 N HA 0.279 5.020 4.740 0.001 0.000 0.196 523 N C -0.305 175.208 175.510 0.004 0.000 1.114 523 N CA 0.334 53.424 53.050 0.067 0.000 0.859 523 N CB 0.204 38.732 38.487 0.067 0.000 0.982 523 N HN 0.541 nan 8.380 nan 0.000 0.493 524 I N 1.389 121.938 120.570 -0.034 0.000 2.330 524 I HA 0.088 4.259 4.170 0.001 0.000 0.286 524 I C 0.031 175.941 176.117 -0.344 0.000 1.025 524 I CA -0.762 60.414 61.300 -0.207 0.000 1.197 524 I CB 1.061 38.864 38.000 -0.329 0.000 1.358 524 I HN -0.206 nan 8.210 nan 0.000 0.467 525 D N 7.295 127.541 120.400 -0.256 0.000 2.358 525 D HA 0.060 4.701 4.640 0.001 0.000 0.258 525 D C 0.003 176.097 176.300 -0.343 0.000 1.223 525 D CA -0.144 53.700 54.000 -0.260 0.000 0.886 525 D CB 1.474 42.181 40.800 -0.155 0.000 1.120 525 D HN 0.323 nan 8.370 nan 0.000 0.482 526 V N 2.626 122.271 119.914 -0.447 0.000 2.174 526 V HA 0.321 4.442 4.120 0.001 0.000 0.259 526 V C 0.503 176.554 176.094 -0.072 0.000 1.261 526 V CA -0.209 61.885 62.300 -0.344 0.000 1.137 526 V CB 0.272 31.681 31.823 -0.689 0.000 1.290 526 V HN 0.744 nan 8.190 nan 0.000 0.486 527 Q N 2.782 122.564 119.800 -0.031 0.000 1.885 527 Q HA 0.191 4.531 4.340 0.001 0.000 0.159 527 Q C 1.514 177.423 176.000 -0.152 0.000 0.688 527 Q CA 0.693 56.455 55.803 -0.069 0.000 0.776 527 Q CB -0.266 28.386 28.738 -0.143 0.000 1.171 527 Q HN 0.683 nan 8.270 nan 0.000 0.355 528 A N 0.484 123.236 122.820 -0.114 0.000 2.218 528 A HA 0.142 4.463 4.320 0.001 0.000 0.209 528 A C 0.489 178.033 177.584 -0.067 0.000 1.168 528 A CA 0.457 52.435 52.037 -0.098 0.000 0.804 528 A CB 0.150 19.095 19.000 -0.092 0.000 0.834 528 A HN 0.200 nan 8.150 nan 0.000 0.482 529 E N 1.156 121.317 120.200 -0.065 0.000 1.986 529 E HA 0.189 4.540 4.350 0.001 0.000 0.264 529 E C -0.177 176.393 176.600 -0.049 0.000 1.023 529 E CA -0.312 56.037 56.400 -0.086 0.000 0.834 529 E CB 0.022 29.628 29.700 -0.157 0.000 1.111 529 E HN 0.241 nan 8.360 nan 0.000 0.417 530 D N 3.595 123.992 120.400 -0.005 0.000 2.393 530 D HA -0.181 4.460 4.640 0.001 0.000 0.220 530 D C 1.181 177.492 176.300 0.018 0.000 0.974 530 D CA 0.598 54.632 54.000 0.057 0.000 0.931 530 D CB 0.287 41.110 40.800 0.039 0.000 0.889 530 D HN 0.468 nan 8.370 nan 0.000 0.512 531 R N -0.018 120.421 120.500 -0.102 0.000 2.112 531 R HA -0.166 4.175 4.340 0.001 0.000 0.242 531 R C 0.689 176.997 176.300 0.014 0.000 1.137 531 R CA 1.075 57.089 56.100 -0.142 0.000 0.944 531 R CB -0.397 29.666 30.300 -0.396 0.000 0.857 531 R HN 0.356 nan 8.270 nan 0.000 0.435 532 Y N 1.900 122.256 120.300 0.093 0.000 2.595 532 Y HA 0.240 4.790 4.550 0.001 0.000 0.336 532 Y C 0.668 176.512 175.900 -0.094 0.000 0.996 532 Y CA -0.970 57.160 58.100 0.049 0.000 1.260 532 Y CB 0.463 38.974 38.460 0.084 0.000 1.108 532 Y HN 0.061 nan 8.280 nan 0.000 0.509 533 L N 0.915 122.142 121.223 0.007 0.000 2.978 533 L HA 0.332 4.673 4.340 0.001 0.000 0.239 533 L C -0.016 176.655 176.870 -0.332 0.000 1.293 533 L CA 0.152 54.832 54.840 -0.267 0.000 1.085 533 L CB -0.281 41.822 42.059 0.074 0.000 1.432 533 L HN 0.728 nan 8.230 nan 0.000 0.512 534 Y N -0.680 119.345 120.300 -0.457 0.000 2.640 534 Y HA 0.192 4.742 4.550 0.001 0.000 0.274 534 Y C 1.558 177.350 175.900 -0.180 0.000 1.164 534 Y CA -0.350 57.614 58.100 -0.226 0.000 1.189 534 Y CB 0.623 39.037 38.460 -0.077 0.000 1.333 534 Y HN 0.256 nan 8.280 nan 0.000 0.494 535 L N 1.376 122.521 121.223 -0.130 0.000 2.551 535 L HA -0.193 4.148 4.340 0.001 0.000 0.230 535 L C 1.629 178.537 176.870 0.064 0.000 1.163 535 L CA 1.631 56.424 54.840 -0.078 0.000 0.826 535 L CB -1.070 41.027 42.059 0.064 0.000 0.943 535 L HN 0.396 nan 8.230 nan 0.000 0.452 536 H N -1.292 117.831 119.070 0.088 0.000 2.393 536 H HA -0.117 4.439 4.556 0.001 0.000 0.300 536 H C 2.087 177.442 175.328 0.045 0.000 1.043 536 H CA 1.215 57.297 56.048 0.057 0.000 1.205 536 H CB -0.369 29.438 29.762 0.075 0.000 1.411 536 H HN 0.387 nan 8.280 nan 0.000 0.560 537 S N 1.319 117.161 115.700 0.236 0.000 2.723 537 S HA -0.085 4.386 4.470 0.001 0.000 0.231 537 S C 1.664 176.330 174.600 0.110 0.000 0.967 537 S CA 0.937 59.225 58.200 0.147 0.000 0.958 537 S CB -0.368 62.922 63.200 0.150 0.000 0.778 537 S HN 0.517 nan 8.310 nan 0.000 0.537 538 R N -0.481 120.064 120.500 0.075 0.000 2.342 538 R HA 0.356 4.697 4.340 0.001 0.000 0.204 538 R C -0.574 175.719 176.300 -0.012 0.000 0.882 538 R CA 0.001 56.110 56.100 0.015 0.000 1.041 538 R CB 0.432 30.682 30.300 -0.083 0.000 1.188 538 R HN 0.306 nan 8.270 nan 0.000 0.598 539 V N 3.206 123.113 119.914 -0.010 0.000 2.349 539 V HA 0.276 4.397 4.120 0.001 0.000 0.284 539 V C -0.751 175.324 176.094 -0.031 0.000 1.014 539 V CA -0.683 61.601 62.300 -0.026 0.000 0.826 539 V CB 1.407 33.209 31.823 -0.034 0.000 1.009 539 V HN 0.242 nan 8.190 nan 0.000 0.431 540 Q N 2.783 122.549 119.800 -0.057 0.000 2.286 540 Q HA 0.491 4.831 4.340 0.001 0.000 0.257 540 Q C 0.361 176.212 176.000 -0.250 0.000 0.941 540 Q CA -0.248 55.462 55.803 -0.155 0.000 0.912 540 Q CB 1.673 30.315 28.738 -0.160 0.000 1.192 540 Q HN 0.870 nan 8.270 nan 0.000 0.410 541 T N -1.198 113.159 114.554 -0.329 0.000 2.940 541 T HA 0.718 5.069 4.350 0.001 0.000 0.288 541 T C -0.737 173.641 174.700 -0.538 0.000 1.033 541 T CA -0.624 61.301 62.100 -0.292 0.000 1.033 541 T CB 0.789 69.566 68.868 -0.152 0.000 1.079 541 T HN 0.298 nan 8.240 nan 0.000 0.496 542 F N 0.382 120.324 119.950 -0.013 0.000 2.579 542 F HA 0.500 5.028 4.527 0.001 0.000 0.325 542 F C 0.310 175.815 175.800 -0.492 0.000 1.162 542 F CA -1.096 56.747 58.000 -0.260 0.000 0.946 542 F CB 2.087 40.848 39.000 -0.398 0.000 1.211 542 F HN 0.483 nan 8.300 nan 0.000 0.447 543 R N 3.177 123.546 120.500 -0.218 0.000 2.196 543 R HA 0.432 4.773 4.340 0.001 0.000 0.340 543 R C -1.431 174.712 176.300 -0.260 0.000 1.043 543 R CA -0.365 55.604 56.100 -0.218 0.000 0.883 543 R CB 0.425 30.668 30.300 -0.096 0.000 1.078 543 R HN 0.268 nan 8.270 nan 0.000 0.462 544 F N 2.159 122.107 119.950 -0.004 0.000 2.371 544 F HA 0.229 4.757 4.527 0.001 0.000 0.363 544 F C 0.771 176.542 175.800 -0.048 0.000 1.122 544 F CA -0.667 57.291 58.000 -0.070 0.000 1.129 544 F CB 1.277 40.251 39.000 -0.044 0.000 1.173 544 F HN 0.346 nan 8.300 nan 0.000 0.489 545 E N 3.265 123.514 120.200 0.082 0.000 3.167 545 E HA 0.202 4.553 4.350 0.001 0.000 0.210 545 E C -0.430 176.154 176.600 -0.026 0.000 1.004 545 E CA -0.210 56.204 56.400 0.023 0.000 1.256 545 E CB 0.635 30.328 29.700 -0.011 0.000 1.193 545 E HN 0.635 nan 8.360 nan 0.000 0.448 546 Q N -0.471 119.311 119.800 -0.030 0.000 2.496 546 Q HA 0.419 4.760 4.340 0.001 0.000 0.286 546 Q C -2.482 173.564 176.000 0.076 0.000 1.103 546 Q CA -2.037 53.719 55.803 -0.079 0.000 0.813 546 Q CB 1.180 29.668 28.738 -0.416 0.000 1.444 546 Q HN -0.199 nan 8.270 nan 0.000 0.443 547 P HA 0.049 nan 4.420 nan 0.000 0.262 547 P C -0.870 176.620 177.300 0.317 0.000 1.647 547 P CA 0.248 63.471 63.100 0.204 0.000 0.865 547 P CB -0.374 31.440 31.700 0.190 0.000 1.834 548 C N 1.063 120.567 119.300 0.340 0.000 2.551 548 C HA 0.314 4.775 4.460 0.001 0.000 0.369 548 C C 1.774 176.870 174.990 0.177 0.000 1.154 548 C CA -0.032 59.218 59.018 0.387 0.000 1.456 548 C CB -1.815 26.119 27.740 0.322 0.000 2.037 548 C HN 0.459 nan 8.230 nan 0.000 0.547 549 T N 1.937 116.558 114.554 0.112 0.000 2.636 549 T HA 0.359 4.709 4.350 0.001 0.000 0.348 549 T C 0.633 175.336 174.700 0.005 0.000 1.076 549 T CA 0.867 62.983 62.100 0.028 0.000 1.064 549 T CB 0.190 69.038 68.868 -0.033 0.000 0.995 549 T HN 0.814 nan 8.240 nan 0.000 0.547 550 D N -0.474 119.920 120.400 -0.010 0.000 2.349 550 D HA 0.494 5.135 4.640 0.001 0.000 0.239 550 D C 0.922 177.199 176.300 -0.039 0.000 1.315 550 D CA 0.514 54.503 54.000 -0.019 0.000 0.937 550 D CB -0.418 40.372 40.800 -0.016 0.000 1.133 550 D HN 1.035 nan 8.370 nan 0.000 0.489 551 E N -1.257 118.919 120.200 -0.040 0.000 2.354 551 E HA 0.523 4.874 4.350 0.001 0.000 0.260 551 E C 0.687 177.261 176.600 -0.044 0.000 1.405 551 E CA 0.819 57.190 56.400 -0.049 0.000 1.728 551 E CB -0.662 29.011 29.700 -0.045 0.000 1.471 551 E HN 1.016 nan 8.360 nan 0.000 0.441 552 S N -1.113 114.558 115.700 -0.048 0.000 5.292 552 S HA 0.598 5.069 4.470 0.001 0.000 0.140 552 S C 2.058 176.626 174.600 -0.053 0.000 1.134 552 S CA 0.853 59.026 58.200 -0.044 0.000 1.221 552 S CB -0.644 62.537 63.200 -0.032 0.000 2.080 552 S HN 1.177 nan 8.310 nan 0.000 0.736 553 G N 0.650 109.421 108.800 -0.048 0.000 4.050 553 G HA2 -0.131 3.830 3.960 0.001 0.000 0.235 553 G HA3 -0.131 3.830 3.960 0.001 0.000 0.235 553 G C 1.381 176.239 174.900 -0.070 0.000 0.872 553 G CA 3.597 48.665 45.100 -0.052 0.000 0.715 553 G HN 1.425 nan 8.290 nan 0.000 1.463 554 E N -1.524 118.623 120.200 -0.089 0.000 2.230 554 E HA 0.328 4.679 4.350 0.001 0.000 0.192 554 E C 1.841 178.347 176.600 -0.157 0.000 0.987 554 E CA 2.101 58.429 56.400 -0.119 0.000 0.841 554 E CB -1.160 28.460 29.700 -0.133 0.000 0.783 554 E HN 2.190 nan 8.360 nan 0.000 0.481 555 Q N -0.364 119.341 119.800 -0.158 0.000 2.447 555 Q HA -0.162 4.179 4.340 0.001 0.000 0.348 555 Q C -0.436 175.380 176.000 -0.306 0.000 1.421 555 Q CA 1.080 56.774 55.803 -0.182 0.000 0.978 555 Q CB -3.055 25.608 28.738 -0.126 0.000 1.191 555 Q HN 0.595 nan 8.270 nan 0.000 0.371 556 P HA -0.078 nan 4.420 nan 0.000 0.216 556 P C 0.016 176.690 177.300 -1.043 0.000 1.154 556 P CA 1.563 64.111 63.100 -0.921 0.000 0.865 556 P CB 0.010 30.882 31.700 -1.379 0.000 0.789 557 F N -0.109 119.729 119.950 -0.186 0.000 2.532 557 F HA 0.303 4.830 4.527 0.001 0.000 0.365 557 F C 0.385 176.041 175.800 -0.239 0.000 1.112 557 F CA -1.546 56.322 58.000 -0.220 0.000 1.082 557 F CB 0.104 38.939 39.000 -0.275 0.000 1.319 557 F HN -0.151 nan 8.300 nan 0.000 0.457 558 N N 2.829 121.491 118.700 -0.064 0.000 2.417 558 N HA 0.535 5.276 4.740 0.001 0.000 0.300 558 N C -1.046 174.419 175.510 -0.075 0.000 1.102 558 N CA -0.422 52.583 53.050 -0.075 0.000 0.886 558 N CB 2.322 40.772 38.487 -0.063 0.000 1.203 558 N HN 0.255 nan 8.380 nan 0.000 0.496 559 I N 0.772 121.302 120.570 -0.067 0.000 2.607 559 I HA 0.251 4.422 4.170 0.001 0.000 0.305 559 I C 1.466 177.581 176.117 -0.003 0.000 0.995 559 I CA -0.392 60.861 61.300 -0.077 0.000 1.148 559 I CB 1.764 39.705 38.000 -0.097 0.000 1.323 559 I HN 0.819 nan 8.210 nan 0.000 0.461 560 T N -0.012 114.524 114.554 -0.030 0.000 2.946 560 T HA 0.322 4.673 4.350 0.001 0.000 0.295 560 T C 0.395 175.153 174.700 0.098 0.000 1.143 560 T CA -0.196 61.919 62.100 0.025 0.000 0.944 560 T CB 1.399 70.262 68.868 -0.008 0.000 1.800 560 T HN 0.553 nan 8.240 nan 0.000 0.590 561 D N -0.770 119.679 120.400 0.082 0.000 2.457 561 D HA 0.289 4.930 4.640 0.001 0.000 0.254 561 D C 1.953 178.319 176.300 0.108 0.000 1.097 561 D CA 0.529 54.597 54.000 0.113 0.000 0.870 561 D CB 0.244 41.033 40.800 -0.018 0.000 1.253 561 D HN 0.588 nan 8.370 nan 0.000 0.500 562 A N 1.823 124.682 122.820 0.065 0.000 2.030 562 A HA -0.092 4.229 4.320 0.001 0.000 0.215 562 A C 1.687 179.333 177.584 0.103 0.000 1.164 562 A CA 1.224 53.308 52.037 0.078 0.000 0.697 562 A CB -0.259 18.772 19.000 0.053 0.000 0.827 562 A HN 0.118 nan 8.150 nan 0.000 0.457 563 D N -1.074 119.347 120.400 0.035 0.000 2.239 563 D HA -0.247 4.394 4.640 0.001 0.000 0.202 563 D C 1.471 177.795 176.300 0.041 0.000 0.993 563 D CA 1.018 55.014 54.000 -0.008 0.000 0.874 563 D CB -0.492 40.199 40.800 -0.182 0.000 0.922 563 D HN 0.614 nan 8.370 nan 0.000 0.464 564 W N 1.169 122.561 121.300 0.152 0.000 2.576 564 W HA 0.170 4.831 4.660 0.001 0.000 0.270 564 W C 2.139 178.751 176.519 0.156 0.000 1.255 564 W CA 0.429 57.849 57.345 0.126 0.000 1.314 564 W CB -0.238 29.154 29.460 -0.113 0.000 1.101 564 W HN 0.151 nan 8.180 nan 0.000 0.595 565 K N 0.111 120.690 120.400 0.300 0.000 2.148 565 K HA -0.122 4.199 4.320 0.001 0.000 0.204 565 K C 1.807 178.588 176.600 0.301 0.000 1.050 565 K CA 1.815 58.251 56.287 0.248 0.000 0.942 565 K CB -0.003 32.588 32.500 0.152 0.000 0.724 565 K HN -0.179 nan 8.250 nan 0.000 0.446 566 S N 0.042 115.931 115.700 0.315 0.000 2.439 566 S HA 0.010 4.480 4.470 0.001 0.000 0.224 566 S C 1.293 176.156 174.600 0.438 0.000 1.029 566 S CA 0.237 58.630 58.200 0.322 0.000 0.946 566 S CB -0.269 63.123 63.200 0.319 0.000 0.797 566 S HN 0.365 nan 8.310 nan 0.000 0.504 567 F N 1.919 122.124 119.950 0.425 0.000 2.046 567 F HA -0.088 4.440 4.527 0.001 0.000 0.297 567 F C 1.758 177.909 175.800 0.585 0.000 1.123 567 F CA 1.591 59.926 58.000 0.558 0.000 1.199 567 F CB -0.439 38.941 39.000 0.633 0.000 0.972 567 F HN 0.185 nan 8.300 nan 0.000 0.474 568 F N -0.962 119.346 119.950 0.597 0.000 2.186 568 F HA -0.205 4.322 4.527 0.001 0.000 0.299 568 F C 2.408 178.389 175.800 0.302 0.000 1.090 568 F CA 0.644 58.904 58.000 0.434 0.000 1.307 568 F CB -0.613 38.675 39.000 0.479 0.000 1.019 568 F HN -0.180 nan 8.300 nan 0.000 0.489 569 V N 0.588 120.753 119.914 0.420 0.000 2.231 569 V HA -0.399 3.721 4.120 0.001 0.000 0.250 569 V C 2.465 178.616 176.094 0.095 0.000 1.058 569 V CA 2.479 64.902 62.300 0.205 0.000 1.022 569 V CB -0.495 31.409 31.823 0.134 0.000 0.640 569 V HN 0.297 nan 8.190 nan 0.000 0.445 570 R N -0.671 119.815 120.500 -0.023 0.000 2.052 570 R HA 0.041 4.382 4.340 0.001 0.000 0.224 570 R C 2.158 178.354 176.300 -0.173 0.000 1.149 570 R CA 1.091 57.081 56.100 -0.184 0.000 0.962 570 R CB -0.283 29.728 30.300 -0.482 0.000 0.856 570 R HN 0.459 nan 8.270 nan 0.000 0.433 571 L N 1.361 122.416 121.223 -0.282 0.000 2.651 571 L HA -0.183 4.157 4.340 0.001 0.000 0.236 571 L C 2.067 178.847 176.870 -0.150 0.000 1.173 571 L CA 0.217 54.870 54.840 -0.312 0.000 0.843 571 L CB -0.598 41.109 42.059 -0.587 0.000 0.964 571 L HN 0.524 nan 8.230 nan 0.000 0.454 572 W N 1.686 122.869 121.300 -0.196 0.000 2.335 572 W HA -0.162 4.498 4.660 0.001 0.000 0.311 572 W C 1.836 178.270 176.519 -0.143 0.000 1.213 572 W CA 1.802 59.051 57.345 -0.159 0.000 1.274 572 W CB -0.712 28.704 29.460 -0.074 0.000 1.148 572 W HN 0.188 nan 8.180 nan 0.000 0.498 573 G N 1.305 110.252 108.800 0.245 0.000 2.838 573 G HA2 -0.324 3.637 3.960 0.001 0.000 0.215 573 G HA3 -0.324 3.637 3.960 0.001 0.000 0.215 573 G C 1.319 176.196 174.900 -0.037 0.000 1.327 573 G CA 1.006 46.188 45.100 0.137 0.000 0.802 573 G HN 0.267 nan 8.290 nan 0.000 0.658 574 R N 0.345 120.797 120.500 -0.079 0.000 4.218 574 R HA 0.239 4.580 4.340 0.001 0.000 0.208 574 R C 0.622 176.831 176.300 -0.151 0.000 2.100 574 R CA -0.103 55.936 56.100 -0.102 0.000 1.727 574 R CB -0.459 29.786 30.300 -0.092 0.000 1.186 574 R HN 0.287 nan 8.270 nan 0.000 0.645 575 L N -0.410 120.681 121.223 -0.219 0.000 3.184 575 L HA 0.131 4.472 4.340 0.001 0.000 0.283 575 L C -0.475 176.206 176.870 -0.316 0.000 1.218 575 L CA 0.007 54.673 54.840 -0.290 0.000 1.028 575 L CB 0.541 42.350 42.059 -0.417 0.000 1.400 575 L HN 0.258 nan 8.230 nan 0.000 0.591 576 D N 0.182 120.437 120.400 -0.242 0.000 2.882 576 D HA -0.226 4.414 4.640 0.001 0.000 0.229 576 D C 0.047 176.184 176.300 -0.273 0.000 1.167 576 D CA 1.016 54.897 54.000 -0.198 0.000 0.759 576 D CB -0.846 39.873 40.800 -0.135 0.000 1.088 576 D HN 0.257 nan 8.370 nan 0.000 0.425 577 L N 0.000 120.925 121.223 -0.497 0.000 2.949 577 L HA 0.000 4.341 4.340 0.001 0.000 0.249 577 L CA 0.000 54.459 54.840 -0.635 0.000 0.813 577 L CB 0.000 41.163 42.059 -1.494 0.000 0.961 577 L HN 0.000 nan 8.230 nan 0.000 0.502