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 2puv_1_A DATA FIRST_RESID 348 DATA SEQUENCE GPYKHFMQKE IFEQPDSAFN TMRGRIDFEN CVVTLGGLKS WLSTIRRCRR DATA SEQUENCE IIMIACGTSY HSCLATRSIF EELTEIPVSV ELASDFLDRR SPVFRDDTCV DATA SEQUENCE FVSQSGETAD SILALQYCLE RGALTVGIVN SVGSSMSRQT HCGVHINAGP DATA SEQUENCE EIGVASTKAY TSQYIALVMF ALSLSNDSIS RKGRHEEIIK GLQKIPEQIK DATA SEQUENCE QVLKLENKIK DLCNSSLNDQ KSLLLLGRGY QFATALEGAL KIKEISYMHS DATA SEQUENCE EGVLAGELXX XXXXXXXXXL PIIAFATRDS LFPKVMSAIE QVTARDGRPI DATA SEQUENCE VICNEGDAII XXXXVHTTLE VPETVDCLQG LLNVIPLQLI SYWLAVNRGI DATA SEQUENCE DVD 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 348 G HA2 0.000 nan 3.960 nan 0.000 0.244 348 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 348 G C 0.000 174.801 174.900 -0.165 0.000 0.946 348 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 349 P HA 0.301 nan 4.420 nan 0.000 0.253 349 P C -0.882 176.173 177.300 -0.409 0.000 1.260 349 P CA 0.145 63.017 63.100 -0.379 0.000 0.800 349 P CB -0.140 31.282 31.700 -0.463 0.000 1.162 350 Y N 0.737 120.943 120.300 -0.157 0.000 2.308 350 Y HA 0.225 4.774 4.550 -0.000 0.000 0.329 350 Y C 1.906 177.702 175.900 -0.173 0.000 1.111 350 Y CA -0.609 57.389 58.100 -0.169 0.000 1.179 350 Y CB 1.148 39.498 38.460 -0.184 0.000 1.201 350 Y HN -0.235 nan 8.280 nan 0.000 0.483 351 K N 1.157 121.573 120.400 0.026 0.000 2.097 351 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 351 K C -0.394 175.944 176.600 -0.436 0.000 1.049 351 K CA 1.321 57.518 56.287 -0.149 0.000 0.933 351 K CB -0.120 32.379 32.500 -0.001 0.000 0.717 351 K HN 0.685 nan 8.250 nan 0.000 0.442 352 H N -2.753 116.318 119.070 0.002 0.000 2.980 352 H HA 0.194 4.750 4.556 -0.000 0.000 0.367 352 H C -0.005 175.266 175.328 -0.094 0.000 1.206 352 H CA -0.834 55.208 56.048 -0.009 0.000 1.126 352 H CB 1.088 30.928 29.762 0.130 0.000 1.838 352 H HN -0.209 nan 8.280 nan 0.000 0.552 353 F N 0.393 120.395 119.950 0.087 0.000 2.120 353 F HA -0.257 4.270 4.527 -0.000 0.000 0.300 353 F C 2.619 178.377 175.800 -0.070 0.000 1.095 353 F CA 1.608 59.607 58.000 -0.001 0.000 1.249 353 F CB -0.174 38.835 39.000 0.016 0.000 0.995 353 F HN 0.560 nan 8.300 nan 0.000 0.480 354 M N -0.367 119.316 119.600 0.139 0.000 2.159 354 M HA -0.264 4.216 4.480 -0.000 0.000 0.263 354 M C 2.346 178.505 176.300 -0.235 0.000 1.063 354 M CA 1.686 56.970 55.300 -0.026 0.000 1.110 354 M CB -0.280 32.319 32.600 -0.003 0.000 1.374 354 M HN 0.241 nan 8.290 nan 0.000 0.411 355 Q N 0.251 119.798 119.800 -0.422 0.000 2.079 355 Q HA -0.237 4.103 4.340 -0.000 0.000 0.200 355 Q C 2.031 177.790 176.000 -0.403 0.000 0.974 355 Q CA 1.684 57.159 55.803 -0.548 0.000 0.840 355 Q CB -0.067 28.296 28.738 -0.625 0.000 0.898 355 Q HN 0.489 nan 8.270 nan 0.000 0.430 356 K N 0.454 120.514 120.400 -0.568 0.000 2.044 356 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 356 K C 1.753 178.107 176.600 -0.410 0.000 1.049 356 K CA 1.942 57.685 56.287 -0.907 0.000 0.927 356 K CB 0.012 32.230 32.500 -0.470 0.000 0.713 356 K HN 0.245 nan 8.250 nan 0.000 0.443 357 E N 0.271 120.363 120.200 -0.181 0.000 2.106 357 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 357 E C 2.057 178.608 176.600 -0.081 0.000 0.984 357 E CA 1.126 57.481 56.400 -0.076 0.000 0.806 357 E CB -0.044 29.650 29.700 -0.010 0.000 0.750 357 E HN 0.345 nan 8.360 nan 0.000 0.458 358 I N 0.168 120.669 120.570 -0.114 0.000 2.142 358 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 358 I C 1.826 177.840 176.117 -0.173 0.000 1.078 358 I CA 1.236 62.452 61.300 -0.140 0.000 1.343 358 I CB -0.188 37.701 38.000 -0.184 0.000 1.046 358 I HN 0.062 nan 8.210 nan 0.000 0.405 359 F N 0.683 120.515 119.950 -0.196 0.000 2.502 359 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 359 F C 2.425 178.180 175.800 -0.075 0.000 1.111 359 F CA 1.012 58.946 58.000 -0.110 0.000 1.445 359 F CB -0.292 38.663 39.000 -0.075 0.000 1.081 359 F HN 0.132 nan 8.300 nan 0.000 0.558 360 E N 0.165 120.377 120.200 0.020 0.000 2.418 360 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 360 E C 1.792 178.406 176.600 0.023 0.000 1.026 360 E CA 0.411 56.826 56.400 0.025 0.000 0.862 360 E CB -0.003 29.697 29.700 -0.001 0.000 0.799 360 E HN 0.519 nan 8.360 nan 0.000 0.518 361 Q N 0.014 119.810 119.800 -0.006 0.000 2.181 361 Q HA -0.132 4.208 4.340 -0.000 0.000 0.205 361 Q C -0.811 175.199 176.000 0.016 0.000 0.980 361 Q CA 1.575 57.376 55.803 -0.003 0.000 0.862 361 Q CB -0.647 28.072 28.738 -0.032 0.000 0.905 361 Q HN 0.390 nan 8.270 nan 0.000 0.429 362 P HA -0.160 nan 4.420 nan 0.000 0.216 362 P C 0.433 177.775 177.300 0.069 0.000 1.150 362 P CA 1.334 64.454 63.100 0.034 0.000 0.837 362 P CB 0.036 31.750 31.700 0.023 0.000 0.786 363 D N -1.277 119.159 120.400 0.060 0.000 2.137 363 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 363 D C 2.123 178.500 176.300 0.129 0.000 0.970 363 D CA 1.570 55.617 54.000 0.078 0.000 0.837 363 D CB -0.585 40.245 40.800 0.049 0.000 0.981 363 D HN 0.197 nan 8.370 nan 0.000 0.475 364 S N 0.650 116.403 115.700 0.089 0.000 2.387 364 S HA -0.010 4.460 4.470 -0.000 0.000 0.226 364 S C 2.187 176.840 174.600 0.089 0.000 1.026 364 S CA 0.993 59.243 58.200 0.084 0.000 0.972 364 S CB -0.246 62.986 63.200 0.054 0.000 0.814 364 S HN 0.210 nan 8.310 nan 0.000 0.477 365 A N 1.533 124.403 122.820 0.082 0.000 1.877 365 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 365 A C 1.965 179.622 177.584 0.121 0.000 1.186 365 A CA 1.494 53.572 52.037 0.069 0.000 0.620 365 A CB -1.207 17.814 19.000 0.036 0.000 0.822 365 A HN 0.541 nan 8.150 nan 0.000 0.443 366 F N 1.388 121.353 119.950 0.024 0.000 2.095 366 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 366 F C 2.119 177.954 175.800 0.057 0.000 1.104 366 F CA 2.149 60.179 58.000 0.049 0.000 1.232 366 F CB -0.180 38.842 39.000 0.037 0.000 0.987 366 F HN 0.217 nan 8.300 nan 0.000 0.475 367 N N -0.229 118.625 118.700 0.257 0.000 2.166 367 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 367 N C 1.812 177.347 175.510 0.041 0.000 1.019 367 N CA 1.895 55.036 53.050 0.152 0.000 0.856 367 N CB -0.977 37.600 38.487 0.150 0.000 0.993 367 N HN 0.287 nan 8.380 nan 0.000 0.426 368 T N 1.384 115.960 114.554 0.035 0.000 2.699 368 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 368 T C 1.918 176.598 174.700 -0.033 0.000 1.036 368 T CA 1.147 63.253 62.100 0.010 0.000 1.147 368 T CB -0.114 68.765 68.868 0.019 0.000 0.862 368 T HN 0.267 nan 8.240 nan 0.000 0.446 369 M N 0.110 119.665 119.600 -0.075 0.000 2.506 369 M HA 0.088 4.568 4.480 -0.000 0.000 0.260 369 M C 1.184 177.362 176.300 -0.203 0.000 1.104 369 M CA 0.288 55.513 55.300 -0.126 0.000 1.112 369 M CB -0.045 32.508 32.600 -0.078 0.000 1.401 369 M HN 0.012 nan 8.290 nan 0.000 0.473 370 R N 1.249 121.612 120.500 -0.229 0.000 2.484 370 R HA 0.090 4.430 4.340 -0.000 0.000 0.293 370 R C 0.811 177.042 176.300 -0.115 0.000 1.023 370 R CA 1.137 57.101 56.100 -0.227 0.000 1.037 370 R CB 0.108 30.338 30.300 -0.117 0.000 0.951 370 R HN 0.515 nan 8.270 nan 0.000 0.418 371 G N 3.821 112.556 108.800 -0.108 0.000 2.184 371 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.264 371 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.264 371 G C 0.751 175.593 174.900 -0.096 0.000 0.975 371 G CA 0.671 45.728 45.100 -0.073 0.000 0.642 371 G HN 0.713 nan 8.290 nan 0.000 0.536 372 R N -0.940 119.472 120.500 -0.145 0.000 2.453 372 R HA 0.460 4.800 4.340 -0.000 0.000 0.233 372 R C 0.586 176.755 176.300 -0.218 0.000 0.895 372 R CA 0.264 56.279 56.100 -0.143 0.000 1.028 372 R CB 0.780 31.013 30.300 -0.112 0.000 1.255 372 R HN 0.437 nan 8.270 nan 0.000 0.571 373 I N 1.217 121.566 120.570 -0.368 0.000 2.447 373 I HA 0.178 4.348 4.170 -0.000 0.000 0.287 373 I C -1.090 174.608 176.117 -0.699 0.000 1.023 373 I CA -0.971 59.972 61.300 -0.594 0.000 1.083 373 I CB 2.008 39.442 38.000 -0.944 0.000 1.245 373 I HN -0.126 nan 8.210 nan 0.000 0.434 374 D N 6.085 126.227 120.400 -0.430 0.000 2.380 374 D HA 0.183 4.823 4.640 -0.000 0.000 0.230 374 D C 0.388 176.540 176.300 -0.246 0.000 1.154 374 D CA -0.103 53.736 54.000 -0.268 0.000 0.859 374 D CB 0.698 41.426 40.800 -0.120 0.000 1.045 374 D HN 0.298 nan 8.370 nan 0.000 0.495 375 F N 1.856 121.798 119.950 -0.013 0.000 2.512 375 F HA -0.008 4.519 4.527 -0.000 0.000 0.296 375 F C 2.163 177.964 175.800 0.001 0.000 1.110 375 F CA 0.262 58.256 58.000 -0.009 0.000 1.446 375 F CB 0.190 39.184 39.000 -0.010 0.000 1.092 375 F HN 0.335 nan 8.300 nan 0.000 0.554 376 E N -0.099 120.198 120.200 0.161 0.000 2.051 376 E HA -0.063 4.287 4.350 -0.000 0.000 0.189 376 E C 1.337 177.974 176.600 0.061 0.000 0.979 376 E CA 0.839 57.299 56.400 0.100 0.000 0.803 376 E CB -0.667 29.081 29.700 0.080 0.000 0.761 376 E HN 0.329 nan 8.360 nan 0.000 0.451 377 N N 0.339 119.061 118.700 0.036 0.000 2.398 377 N HA -0.003 4.737 4.740 -0.000 0.000 0.188 377 N C -0.126 175.394 175.510 0.017 0.000 1.122 377 N CA 0.174 53.236 53.050 0.019 0.000 0.866 377 N CB -0.069 38.421 38.487 0.005 0.000 0.970 377 N HN 0.056 nan 8.380 nan 0.000 0.462 378 C N 1.065 120.377 119.300 0.021 0.000 3.896 378 C HA -0.126 4.334 4.460 -0.000 0.000 0.300 378 C C 0.043 175.037 174.990 0.007 0.000 1.322 378 C CA -0.286 58.746 59.018 0.023 0.000 2.130 378 C CB -2.771 25.004 27.740 0.058 0.000 1.363 378 C HN 0.033 nan 8.230 nan 0.000 0.642 379 V N 1.196 121.083 119.914 -0.046 0.000 2.531 379 V HA 0.578 4.698 4.120 -0.000 0.000 0.301 379 V C 0.107 176.149 176.094 -0.087 0.000 1.034 379 V CA -0.526 61.751 62.300 -0.038 0.000 0.865 379 V CB 2.032 33.834 31.823 -0.035 0.000 0.995 379 V HN 0.266 nan 8.190 nan 0.000 0.424 380 V N 3.937 123.822 119.914 -0.047 0.000 2.407 380 V HA 0.524 4.644 4.120 -0.000 0.000 0.278 380 V C 0.253 176.326 176.094 -0.036 0.000 1.037 380 V CA -0.110 62.148 62.300 -0.070 0.000 0.900 380 V CB 1.801 33.593 31.823 -0.052 0.000 0.983 380 V HN 0.964 nan 8.190 nan 0.000 0.459 381 T N 6.665 121.186 114.554 -0.054 0.000 2.864 381 T HA 0.533 4.883 4.350 -0.000 0.000 0.299 381 T C -0.477 174.208 174.700 -0.026 0.000 1.011 381 T CA -0.280 61.804 62.100 -0.027 0.000 0.975 381 T CB 0.661 69.512 68.868 -0.028 0.000 0.962 381 T HN 0.352 nan 8.240 nan 0.000 0.448 382 L N 2.923 124.143 121.223 -0.006 0.000 2.277 382 L HA 0.429 4.769 4.340 -0.000 0.000 0.284 382 L C 1.681 178.549 176.870 -0.004 0.000 1.028 382 L CA -0.650 54.180 54.840 -0.016 0.000 0.835 382 L CB 1.085 43.129 42.059 -0.025 0.000 1.215 382 L HN 0.859 nan 8.230 nan 0.000 0.425 383 G N 2.274 111.073 108.800 -0.002 0.000 2.422 383 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 383 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 383 G C 1.410 176.328 174.900 0.030 0.000 1.146 383 G CA 0.859 45.969 45.100 0.018 0.000 0.769 383 G HN 0.805 nan 8.290 nan 0.000 0.547 384 G N 0.074 108.870 108.800 -0.007 0.000 2.470 384 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.220 384 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.220 384 G C 1.459 176.352 174.900 -0.013 0.000 1.121 384 G CA 0.641 45.721 45.100 -0.033 0.000 0.766 384 G HN 0.352 nan 8.290 nan 0.000 0.553 385 L N 0.131 121.358 121.223 0.006 0.000 2.575 385 L HA 0.272 4.612 4.340 -0.000 0.000 0.228 385 L C 2.470 179.466 176.870 0.210 0.000 1.075 385 L CA 0.684 55.561 54.840 0.063 0.000 0.867 385 L CB -0.154 41.881 42.059 -0.040 0.000 1.097 385 L HN 0.332 nan 8.230 nan 0.000 0.485 386 K N -0.032 120.456 120.400 0.145 0.000 2.071 386 K HA -0.234 4.086 4.320 -0.000 0.000 0.217 386 K C 1.477 178.145 176.600 0.114 0.000 1.054 386 K CA 2.414 58.767 56.287 0.111 0.000 0.937 386 K CB -0.365 32.176 32.500 0.068 0.000 0.719 386 K HN 0.217 nan 8.250 nan 0.000 0.454 387 S N -0.798 114.971 115.700 0.114 0.000 2.603 387 S HA 0.017 4.487 4.470 -0.000 0.000 0.220 387 S C 0.413 174.939 174.600 -0.122 0.000 0.967 387 S CA 0.435 58.609 58.200 -0.042 0.000 0.920 387 S CB -0.161 62.953 63.200 -0.144 0.000 0.773 387 S HN 0.481 nan 8.310 nan 0.000 0.529 388 W N 0.355 121.666 121.300 0.018 0.000 2.998 388 W HA 0.448 5.108 4.660 -0.000 0.000 0.336 388 W C 1.346 177.898 176.519 0.054 0.000 1.112 388 W CA -0.552 56.808 57.345 0.026 0.000 1.682 388 W CB -0.256 29.215 29.460 0.019 0.000 1.065 388 W HN 0.168 nan 8.180 nan 0.000 0.570 389 L N 0.456 121.838 121.223 0.266 0.000 2.046 389 L HA -0.269 4.071 4.340 -0.000 0.000 0.208 389 L C 2.698 179.669 176.870 0.167 0.000 1.077 389 L CA 2.007 56.983 54.840 0.227 0.000 0.747 389 L CB -1.064 41.102 42.059 0.178 0.000 0.896 389 L HN 0.018 nan 8.230 nan 0.000 0.432 390 S N -1.534 114.231 115.700 0.109 0.000 2.382 390 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 390 S C 1.914 176.561 174.600 0.079 0.000 1.027 390 S CA 1.721 59.963 58.200 0.071 0.000 0.991 390 S CB -0.813 62.405 63.200 0.030 0.000 0.823 390 S HN 0.371 nan 8.310 nan 0.000 0.469 391 T N 2.837 117.449 114.554 0.097 0.000 2.701 391 T HA 0.141 4.491 4.350 -0.000 0.000 0.263 391 T C 1.781 176.573 174.700 0.152 0.000 1.040 391 T CA 1.429 63.596 62.100 0.111 0.000 1.147 391 T CB -0.557 68.382 68.868 0.119 0.000 0.865 391 T HN 0.379 nan 8.240 nan 0.000 0.426 392 I N 1.137 121.837 120.570 0.216 0.000 2.185 392 I HA -0.272 3.898 4.170 -0.000 0.000 0.246 392 I C 2.681 178.887 176.117 0.147 0.000 1.088 392 I CA 1.535 62.962 61.300 0.211 0.000 1.347 392 I CB -0.374 37.809 38.000 0.305 0.000 1.041 392 I HN 0.151 nan 8.210 nan 0.000 0.415 393 R N 0.171 120.748 120.500 0.128 0.000 2.120 393 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 393 R C 1.412 177.751 176.300 0.066 0.000 1.123 393 R CA 0.686 56.837 56.100 0.086 0.000 0.975 393 R CB -0.360 29.983 30.300 0.072 0.000 0.866 393 R HN 0.099 nan 8.270 nan 0.000 0.446 394 R N 1.518 122.058 120.500 0.068 0.000 4.138 394 R HA 0.066 4.406 4.340 -0.000 0.000 0.206 394 R C -1.083 175.252 176.300 0.057 0.000 1.667 394 R CA -0.173 55.959 56.100 0.052 0.000 1.481 394 R CB -0.415 29.913 30.300 0.046 0.000 1.388 394 R HN 0.352 nan 8.270 nan 0.000 0.776 395 C N -0.859 118.473 119.300 0.054 0.000 2.994 395 C HA 0.545 5.005 4.460 -0.000 0.000 0.304 395 C C 1.527 176.544 174.990 0.045 0.000 1.273 395 C CA -1.276 57.776 59.018 0.057 0.000 1.537 395 C CB 2.149 29.929 27.740 0.066 0.000 2.001 395 C HN 0.769 nan 8.230 nan 0.000 0.471 396 R N 0.991 121.520 120.500 0.049 0.000 2.096 396 R HA 0.019 4.359 4.340 -0.000 0.000 0.235 396 R C 0.408 176.729 176.300 0.035 0.000 1.127 396 R CA 1.960 58.084 56.100 0.040 0.000 0.968 396 R CB 0.090 30.420 30.300 0.050 0.000 0.861 396 R HN 0.907 nan 8.270 nan 0.000 0.440 397 R N -2.020 118.503 120.500 0.038 0.000 2.774 397 R HA 0.336 4.676 4.340 -0.000 0.000 0.279 397 R C -1.582 174.717 176.300 -0.002 0.000 1.022 397 R CA -0.730 55.379 56.100 0.016 0.000 0.855 397 R CB 0.440 30.752 30.300 0.020 0.000 1.279 397 R HN -0.046 nan 8.270 nan 0.000 0.485 398 I N 1.575 122.114 120.570 -0.051 0.000 2.404 398 I HA 0.487 4.657 4.170 -0.000 0.000 0.293 398 I C -0.524 175.506 176.117 -0.145 0.000 0.992 398 I CA -0.863 60.370 61.300 -0.112 0.000 1.149 398 I CB 1.624 39.504 38.000 -0.201 0.000 1.315 398 I HN 0.452 nan 8.210 nan 0.000 0.446 399 I N 6.705 127.172 120.570 -0.172 0.000 2.355 399 I HA 0.393 4.563 4.170 -0.000 0.000 0.288 399 I C -0.392 175.511 176.117 -0.356 0.000 0.999 399 I CA -0.452 60.713 61.300 -0.225 0.000 1.163 399 I CB 1.282 39.160 38.000 -0.203 0.000 1.316 399 I HN 0.387 nan 8.210 nan 0.000 0.454 400 M N 7.109 126.504 119.600 -0.342 0.000 2.188 400 M HA 0.555 5.035 4.480 -0.000 0.000 0.357 400 M C -0.718 175.354 176.300 -0.380 0.000 1.204 400 M CA -0.108 54.965 55.300 -0.378 0.000 1.095 400 M CB 1.404 33.810 32.600 -0.324 0.000 1.604 400 M HN 0.431 nan 8.290 nan 0.000 0.464 401 I N 2.568 122.842 120.570 -0.494 0.000 2.499 401 I HA 0.857 5.027 4.170 -0.000 0.000 0.288 401 I C -0.518 175.480 176.117 -0.199 0.000 1.048 401 I CA -0.416 60.611 61.300 -0.454 0.000 1.062 401 I CB 1.952 39.450 38.000 -0.836 0.000 1.238 401 I HN 0.881 nan 8.210 nan 0.000 0.426 402 A N 4.405 127.205 122.820 -0.033 0.000 2.540 402 A HA 0.819 5.138 4.320 -0.000 0.000 0.291 402 A C -1.798 175.824 177.584 0.062 0.000 1.083 402 A CA -0.511 51.555 52.037 0.049 0.000 0.650 402 A CB 1.384 20.418 19.000 0.056 0.000 1.292 402 A HN 0.649 nan 8.150 nan 0.000 0.435 403 C N -0.368 118.958 119.300 0.044 0.000 2.707 403 C HA 0.897 5.357 4.460 -0.000 0.000 0.313 403 C C 1.364 176.341 174.990 -0.022 0.000 1.209 403 C CA 0.536 59.543 59.018 -0.019 0.000 1.635 403 C CB 0.715 28.443 27.740 -0.020 0.000 2.206 403 C HN 2.631 nan 8.230 nan 0.000 0.485 404 G N 2.363 111.103 108.800 -0.101 0.000 2.611 404 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.301 404 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.301 404 G C 0.947 175.703 174.900 -0.240 0.000 1.233 404 G CA 0.911 45.924 45.100 -0.145 0.000 0.993 404 G HN 0.792 nan 8.290 nan 0.000 0.553 405 T N 0.816 115.313 114.554 -0.095 0.000 2.833 405 T HA -0.023 4.327 4.350 -0.000 0.000 0.269 405 T C 2.759 177.544 174.700 0.141 0.000 1.054 405 T CA 2.181 64.299 62.100 0.030 0.000 1.135 405 T CB -0.351 68.587 68.868 0.116 0.000 0.869 405 T HN 0.488 nan 8.240 nan 0.000 0.466 406 S N 0.246 116.000 115.700 0.090 0.000 2.383 406 S HA -0.055 4.415 4.470 -0.000 0.000 0.227 406 S C 1.661 176.310 174.600 0.081 0.000 1.026 406 S CA 0.634 58.894 58.200 0.099 0.000 0.981 406 S CB -0.400 62.843 63.200 0.072 0.000 0.818 406 S HN 0.663 nan 8.310 nan 0.000 0.472 407 Y N 2.141 122.392 120.300 -0.082 0.000 2.224 407 Y HA -0.233 4.317 4.550 0.000 0.000 0.289 407 Y C 2.026 177.932 175.900 0.009 0.000 1.146 407 Y CA 1.818 59.866 58.100 -0.087 0.000 1.182 407 Y CB -0.669 37.700 38.460 -0.151 0.000 0.983 407 Y HN 0.442 nan 8.280 nan 0.000 0.524 408 H N -1.156 117.938 119.070 0.039 0.000 2.353 408 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 408 H C 2.553 177.926 175.328 0.074 0.000 1.090 408 H CA 1.354 57.405 56.048 0.005 0.000 1.327 408 H CB -0.169 29.660 29.762 0.111 0.000 1.383 408 H HN 0.463 nan 8.280 nan 0.000 0.508 409 S N 0.225 116.076 115.700 0.252 0.000 2.399 409 S HA -0.188 4.282 4.470 -0.000 0.000 0.231 409 S C 2.245 176.754 174.600 -0.152 0.000 1.022 409 S CA 1.251 59.418 58.200 -0.055 0.000 0.983 409 S CB -0.764 62.364 63.200 -0.121 0.000 0.803 409 S HN 0.450 nan 8.310 nan 0.000 0.480 410 C N 1.406 120.624 119.300 -0.136 0.000 2.453 410 C HA 0.168 4.628 4.460 -0.000 0.000 0.277 410 C C 2.700 177.561 174.990 -0.214 0.000 1.262 410 C CA 0.493 59.398 59.018 -0.188 0.000 1.718 410 C CB -1.638 25.972 27.740 -0.217 0.000 2.031 410 C HN 0.590 nan 8.230 nan 0.000 0.480 411 L N 1.304 122.362 121.223 -0.274 0.000 2.083 411 L HA -0.157 4.182 4.340 -0.000 0.000 0.209 411 L C 2.840 179.633 176.870 -0.127 0.000 1.083 411 L CA 1.577 56.293 54.840 -0.208 0.000 0.752 411 L CB -0.767 41.152 42.059 -0.232 0.000 0.899 411 L HN 0.343 nan 8.230 nan 0.000 0.433 412 A N -0.326 122.396 122.820 -0.163 0.000 2.067 412 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 412 A C 2.110 179.479 177.584 -0.357 0.000 1.158 412 A CA 1.977 53.858 52.037 -0.259 0.000 0.661 412 A CB -0.579 18.150 19.000 -0.451 0.000 0.801 412 A HN 0.531 nan 8.150 nan 0.000 0.452 413 T N -4.688 109.708 114.554 -0.264 0.000 3.043 413 T HA 0.207 4.557 4.350 -0.000 0.000 0.272 413 T C 1.521 176.283 174.700 0.104 0.000 0.990 413 T CA 0.275 62.305 62.100 -0.117 0.000 0.897 413 T CB -0.045 68.779 68.868 -0.073 0.000 1.111 413 T HN 0.403 nan 8.240 nan 0.000 0.529 414 R N 1.566 122.078 120.500 0.021 0.000 2.096 414 R HA -0.126 4.214 4.340 -0.000 0.000 0.240 414 R C 2.512 178.860 176.300 0.080 0.000 1.139 414 R CA 1.905 58.020 56.100 0.026 0.000 0.952 414 R CB -0.629 29.640 30.300 -0.052 0.000 0.854 414 R HN 0.409 nan 8.270 nan 0.000 0.436 415 S N 0.163 115.895 115.700 0.052 0.000 2.356 415 S HA -0.153 4.317 4.470 -0.000 0.000 0.223 415 S C 1.918 176.576 174.600 0.096 0.000 1.032 415 S CA 1.284 59.504 58.200 0.034 0.000 1.005 415 S CB -0.261 62.890 63.200 -0.082 0.000 0.867 415 S HN 0.368 nan 8.310 nan 0.000 0.449 416 I N 0.859 121.513 120.570 0.139 0.000 2.286 416 I HA 0.004 4.174 4.170 -0.000 0.000 0.248 416 I C 1.721 177.814 176.117 -0.040 0.000 1.115 416 I CA 1.167 62.498 61.300 0.051 0.000 1.392 416 I CB -0.691 37.303 38.000 -0.009 0.000 1.065 416 I HN 0.316 nan 8.210 nan 0.000 0.418 417 F N 1.145 121.053 119.950 -0.070 0.000 2.095 417 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 417 F C 2.497 178.249 175.800 -0.080 0.000 1.104 417 F CA 2.089 60.022 58.000 -0.113 0.000 1.232 417 F CB -0.586 38.316 39.000 -0.162 0.000 0.987 417 F HN 0.147 nan 8.300 nan 0.000 0.475 418 E N -0.323 119.963 120.200 0.143 0.000 2.051 418 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 418 E C 2.160 178.786 176.600 0.043 0.000 0.991 418 E CA 1.377 57.817 56.400 0.066 0.000 0.799 418 E CB -0.355 29.365 29.700 0.033 0.000 0.748 418 E HN 0.496 nan 8.360 nan 0.000 0.449 419 E N 0.963 121.187 120.200 0.039 0.000 2.051 419 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 419 E C 2.107 178.723 176.600 0.027 0.000 0.991 419 E CA 0.920 57.340 56.400 0.033 0.000 0.799 419 E CB 0.014 29.744 29.700 0.049 0.000 0.748 419 E HN 0.221 nan 8.360 nan 0.000 0.449 420 L N 0.173 121.402 121.223 0.009 0.000 2.179 420 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 420 L C 2.725 179.609 176.870 0.023 0.000 1.096 420 L CA 1.494 56.344 54.840 0.015 0.000 0.779 420 L CB -0.179 41.859 42.059 -0.034 0.000 0.922 420 L HN 0.344 nan 8.230 nan 0.000 0.443 421 T N -4.977 109.588 114.554 0.019 0.000 3.023 421 T HA 0.054 4.404 4.350 -0.000 0.000 0.249 421 T C 0.775 175.491 174.700 0.027 0.000 1.050 421 T CA 0.018 62.135 62.100 0.027 0.000 1.088 421 T CB 0.160 69.052 68.868 0.040 0.000 0.946 421 T HN 0.322 nan 8.240 nan 0.000 0.480 422 E N 0.884 121.100 120.200 0.027 0.000 2.722 422 E HA -0.150 4.200 4.350 -0.000 0.000 0.265 422 E C -0.655 175.957 176.600 0.019 0.000 1.081 422 E CA 0.329 56.741 56.400 0.020 0.000 0.781 422 E CB -1.943 27.766 29.700 0.016 0.000 1.372 422 E HN 0.676 nan 8.360 nan 0.000 0.423 423 I N 0.635 121.219 120.570 0.023 0.000 2.359 423 I HA 0.284 4.454 4.170 -0.000 0.000 0.294 423 I C -2.077 174.044 176.117 0.006 0.000 0.987 423 I CA -2.474 58.836 61.300 0.016 0.000 1.225 423 I CB 1.031 39.041 38.000 0.017 0.000 1.366 423 I HN -0.255 nan 8.210 nan 0.000 0.466 424 P HA 0.064 nan 4.420 nan 0.000 0.264 424 P C -0.986 176.295 177.300 -0.032 0.000 1.193 424 P CA 0.034 63.129 63.100 -0.009 0.000 0.763 424 P CB 0.517 32.217 31.700 -0.001 0.000 0.810 425 V N 3.158 123.045 119.914 -0.046 0.000 2.483 425 V HA 0.443 4.563 4.120 -0.000 0.000 0.297 425 V C 0.086 176.128 176.094 -0.086 0.000 1.027 425 V CA -0.425 61.816 62.300 -0.099 0.000 0.855 425 V CB 1.755 33.504 31.823 -0.124 0.000 0.995 425 V HN 0.656 nan 8.190 nan 0.000 0.424 426 S N 3.987 119.629 115.700 -0.096 0.000 2.607 426 S HA 0.877 5.346 4.470 -0.000 0.000 0.303 426 S C -0.886 173.653 174.600 -0.102 0.000 1.086 426 S CA -0.811 57.349 58.200 -0.066 0.000 0.995 426 S CB 2.179 65.368 63.200 -0.019 0.000 1.084 426 S HN 0.405 nan 8.310 nan 0.000 0.507 427 V N 2.053 121.931 119.914 -0.060 0.000 2.444 427 V HA 0.545 4.665 4.120 -0.000 0.000 0.294 427 V C -0.667 175.470 176.094 0.072 0.000 1.022 427 V CA -0.522 61.739 62.300 -0.065 0.000 0.850 427 V CB 1.429 33.177 31.823 -0.126 0.000 0.992 427 V HN 0.919 nan 8.190 nan 0.000 0.426 428 E N 3.315 123.546 120.200 0.053 0.000 2.222 428 E HA 0.456 4.806 4.350 -0.000 0.000 0.267 428 E C -1.049 175.630 176.600 0.130 0.000 0.884 428 E CA -1.019 55.439 56.400 0.096 0.000 0.764 428 E CB 3.197 32.863 29.700 -0.057 0.000 1.169 428 E HN 0.483 nan 8.360 nan 0.000 0.413 429 L N 2.086 123.314 121.223 0.007 0.000 2.331 429 L HA 0.226 4.566 4.340 -0.000 0.000 0.278 429 L C 1.165 177.999 176.870 -0.061 0.000 1.106 429 L CA 0.374 55.087 54.840 -0.213 0.000 0.824 429 L CB 1.067 42.834 42.059 -0.487 0.000 1.142 429 L HN 0.744 nan 8.230 nan 0.000 0.443 430 A N 2.884 125.678 122.820 -0.042 0.000 1.940 430 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 430 A C 2.180 179.806 177.584 0.069 0.000 1.176 430 A CA 2.074 54.131 52.037 0.033 0.000 0.631 430 A CB -0.914 18.112 19.000 0.043 0.000 0.814 430 A HN 0.966 nan 8.150 nan 0.000 0.446 431 S N -0.095 115.604 115.700 -0.003 0.000 2.368 431 S HA -0.198 4.272 4.470 -0.000 0.000 0.224 431 S C 1.692 176.281 174.600 -0.019 0.000 1.029 431 S CA 1.595 59.785 58.200 -0.016 0.000 0.988 431 S CB -0.590 62.585 63.200 -0.042 0.000 0.838 431 S HN 0.561 nan 8.310 nan 0.000 0.462 432 D N 0.592 120.981 120.400 -0.020 0.000 2.144 432 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 432 D C 1.647 177.953 176.300 0.010 0.000 0.978 432 D CA 0.959 54.948 54.000 -0.017 0.000 0.833 432 D CB -0.453 40.332 40.800 -0.025 0.000 0.961 432 D HN 0.391 nan 8.370 nan 0.000 0.470 433 F N 0.826 120.710 119.950 -0.110 0.000 2.095 433 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 433 F C 1.857 177.522 175.800 -0.224 0.000 1.104 433 F CA 1.424 59.344 58.000 -0.133 0.000 1.232 433 F CB -0.367 38.561 39.000 -0.120 0.000 0.987 433 F HN 0.001 nan 8.300 nan 0.000 0.475 434 L N -0.040 121.049 121.223 -0.223 0.000 2.027 434 L HA -0.219 4.121 4.340 -0.000 0.000 0.206 434 L C 2.254 178.951 176.870 -0.288 0.000 1.074 434 L CA 1.442 56.044 54.840 -0.397 0.000 0.745 434 L CB -0.951 41.000 42.059 -0.180 0.000 0.898 434 L HN 0.078 nan 8.230 nan 0.000 0.433 435 D N 0.293 120.597 120.400 -0.160 0.000 2.133 435 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 435 D C 2.217 178.443 176.300 -0.122 0.000 0.997 435 D CA 1.310 55.242 54.000 -0.112 0.000 0.840 435 D CB -0.174 40.585 40.800 -0.069 0.000 0.947 435 D HN 0.296 nan 8.370 nan 0.000 0.452 436 R N 0.079 120.489 120.500 -0.152 0.000 2.299 436 R HA 0.140 4.480 4.340 -0.000 0.000 0.197 436 R C 0.194 176.390 176.300 -0.174 0.000 0.971 436 R CA -0.134 55.886 56.100 -0.133 0.000 1.030 436 R CB 0.303 30.539 30.300 -0.107 0.000 0.932 436 R HN 0.003 nan 8.270 nan 0.000 0.477 437 R N 0.974 121.308 120.500 -0.276 0.000 3.322 437 R HA -0.135 4.205 4.340 -0.000 0.000 0.253 437 R C -0.345 175.836 176.300 -0.199 0.000 0.987 437 R CA 0.562 56.518 56.100 -0.241 0.000 0.666 437 R CB -2.349 27.917 30.300 -0.057 0.000 1.072 437 R HN 0.136 nan 8.270 nan 0.000 0.447 438 S N 1.341 116.782 115.700 -0.432 0.000 2.544 438 S HA 0.189 4.659 4.470 -0.000 0.000 0.290 438 S C -1.839 172.693 174.600 -0.113 0.000 1.276 438 S CA -0.947 57.095 58.200 -0.264 0.000 1.075 438 S CB 0.660 63.679 63.200 -0.302 0.000 0.849 438 S HN 0.088 nan 8.310 nan 0.000 0.494 439 P HA 0.186 nan 4.420 nan 0.000 0.268 439 P C -0.830 176.373 177.300 -0.162 0.000 1.204 439 P CA -0.285 62.751 63.100 -0.107 0.000 0.768 439 P CB 0.688 32.444 31.700 0.093 0.000 0.842 440 V N 3.349 122.967 119.914 -0.492 0.000 2.962 440 V HA 0.767 4.887 4.120 -0.000 0.000 0.313 440 V C -1.590 173.998 176.094 -0.843 0.000 1.099 440 V CA -0.641 61.455 62.300 -0.340 0.000 0.971 440 V CB 1.555 33.456 31.823 0.130 0.000 1.028 440 V HN 0.293 nan 8.190 nan 0.000 0.430 441 F N 2.763 122.764 119.950 0.085 0.000 2.706 441 F HA 0.648 5.175 4.527 -0.000 0.000 0.328 441 F C 1.251 177.087 175.800 0.060 0.000 1.123 441 F CA -0.447 57.584 58.000 0.053 0.000 0.978 441 F CB 1.575 40.600 39.000 0.041 0.000 1.404 441 F HN 0.712 nan 8.300 nan 0.000 0.497 442 R N 0.682 121.341 120.500 0.265 0.000 2.117 442 R HA -0.191 4.149 4.340 -0.000 0.000 0.243 442 R C 0.680 177.064 176.300 0.140 0.000 1.143 442 R CA 2.525 58.720 56.100 0.159 0.000 0.968 442 R CB -0.632 29.743 30.300 0.125 0.000 0.863 442 R HN 0.712 nan 8.270 nan 0.000 0.444 443 D N -0.409 120.087 120.400 0.158 0.000 2.328 443 D HA 0.010 4.650 4.640 -0.000 0.000 0.226 443 D C -0.676 175.696 176.300 0.121 0.000 1.066 443 D CA -0.076 53.994 54.000 0.117 0.000 0.861 443 D CB -0.152 40.698 40.800 0.083 0.000 0.912 443 D HN 0.165 nan 8.370 nan 0.000 0.521 444 D N 0.278 120.765 120.400 0.145 0.000 2.175 444 D HA 0.264 4.904 4.640 -0.000 0.000 0.248 444 D C -0.273 176.086 176.300 0.099 0.000 1.047 444 D CA -0.047 54.026 54.000 0.120 0.000 0.883 444 D CB 1.639 42.526 40.800 0.144 0.000 1.180 444 D HN -0.160 nan 8.370 nan 0.000 0.438 445 T N 1.622 116.217 114.554 0.068 0.000 2.756 445 T HA 0.314 4.664 4.350 -0.000 0.000 0.290 445 T C -0.305 174.399 174.700 0.008 0.000 0.985 445 T CA -0.378 61.764 62.100 0.069 0.000 0.955 445 T CB 0.312 69.227 68.868 0.079 0.000 0.930 445 T HN 0.337 nan 8.240 nan 0.000 0.451 446 C N 4.249 123.560 119.300 0.019 0.000 2.264 446 C HA 0.606 5.066 4.460 -0.000 0.000 0.324 446 C C 0.358 175.225 174.990 -0.205 0.000 1.267 446 C CA -0.953 57.973 59.018 -0.152 0.000 1.618 446 C CB -0.123 27.587 27.740 -0.050 0.000 2.278 446 C HN 0.644 nan 8.230 nan 0.000 0.499 447 V N 4.373 124.054 119.914 -0.388 0.000 2.347 447 V HA 0.423 4.542 4.120 -0.000 0.000 0.280 447 V C -0.524 175.301 176.094 -0.449 0.000 1.021 447 V CA -0.170 61.995 62.300 -0.226 0.000 0.847 447 V CB 0.616 32.379 31.823 -0.100 0.000 0.990 447 V HN 0.690 nan 8.190 nan 0.000 0.444 448 F N 3.912 123.818 119.950 -0.074 0.000 2.411 448 F HA 0.580 5.107 4.527 -0.000 0.000 0.352 448 F C 0.108 175.873 175.800 -0.057 0.000 1.123 448 F CA -0.740 57.213 58.000 -0.078 0.000 1.044 448 F CB 1.827 40.778 39.000 -0.082 0.000 1.135 448 F HN 0.183 nan 8.300 nan 0.000 0.461 449 V N 2.724 122.684 119.914 0.076 0.000 2.370 449 V HA 0.654 4.774 4.120 -0.000 0.000 0.283 449 V C -0.359 175.778 176.094 0.072 0.000 1.023 449 V CA -0.456 61.878 62.300 0.057 0.000 0.857 449 V CB 1.482 33.318 31.823 0.022 0.000 0.985 449 V HN 0.751 nan 8.190 nan 0.000 0.443 450 S N 2.796 118.534 115.700 0.064 0.000 2.566 450 S HA 0.292 4.762 4.470 -0.000 0.000 0.273 450 S C 0.271 174.901 174.600 0.049 0.000 1.157 450 S CA -0.429 57.805 58.200 0.056 0.000 0.938 450 S CB 2.124 65.354 63.200 0.051 0.000 1.087 450 S HN 0.723 nan 8.310 nan 0.000 0.474 451 Q N 2.731 122.560 119.800 0.048 0.000 1.990 451 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 451 Q C 1.941 177.961 176.000 0.033 0.000 0.980 451 Q CA 2.704 58.533 55.803 0.044 0.000 0.832 451 Q CB -0.660 28.105 28.738 0.046 0.000 0.897 451 Q HN 0.861 nan 8.270 nan 0.000 0.427 452 S N -1.259 114.455 115.700 0.023 0.000 2.428 452 S HA 0.043 4.513 4.470 -0.000 0.000 0.230 452 S C 1.540 176.146 174.600 0.011 0.000 1.014 452 S CA 1.246 59.453 58.200 0.011 0.000 0.957 452 S CB -0.365 62.837 63.200 0.003 0.000 0.784 452 S HN 0.667 nan 8.310 nan 0.000 0.499 453 G N 0.993 109.802 108.800 0.015 0.000 2.166 453 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 453 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 453 G C 0.473 175.366 174.900 -0.013 0.000 0.986 453 G CA 0.610 45.712 45.100 0.004 0.000 0.683 453 G HN 0.566 nan 8.290 nan 0.000 0.527 454 E N -0.252 119.942 120.200 -0.009 0.000 2.641 454 E HA 0.094 4.444 4.350 -0.000 0.000 0.224 454 E C 0.582 177.174 176.600 -0.013 0.000 0.951 454 E CA 0.247 56.637 56.400 -0.016 0.000 1.102 454 E CB 0.438 30.129 29.700 -0.015 0.000 1.091 454 E HN 0.403 nan 8.360 nan 0.000 0.507 455 T N 1.582 116.133 114.554 -0.005 0.000 2.853 455 T HA 0.179 4.529 4.350 -0.000 0.000 0.298 455 T C 1.451 176.149 174.700 -0.004 0.000 0.978 455 T CA 0.491 62.590 62.100 -0.002 0.000 1.152 455 T CB 1.481 70.354 68.868 0.008 0.000 0.914 455 T HN 0.113 nan 8.240 nan 0.000 0.539 456 A N 3.651 126.467 122.820 -0.006 0.000 1.883 456 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 456 A C 2.103 179.687 177.584 0.000 0.000 1.186 456 A CA 1.532 53.565 52.037 -0.007 0.000 0.624 456 A CB -0.441 18.555 19.000 -0.008 0.000 0.822 456 A HN 0.799 nan 8.150 nan 0.000 0.444 457 D N -0.332 120.072 120.400 0.005 0.000 2.178 457 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 457 D C 2.237 178.563 176.300 0.044 0.000 0.980 457 D CA 1.445 55.455 54.000 0.017 0.000 0.842 457 D CB -0.249 40.556 40.800 0.008 0.000 0.948 457 D HN 0.393 nan 8.370 nan 0.000 0.472 458 S N 0.361 116.086 115.700 0.042 0.000 2.387 458 S HA -0.060 4.410 4.470 -0.000 0.000 0.226 458 S C 1.999 176.604 174.600 0.007 0.000 1.026 458 S CA 0.283 58.531 58.200 0.080 0.000 0.972 458 S CB 0.166 63.415 63.200 0.081 0.000 0.814 458 S HN 0.197 nan 8.310 nan 0.000 0.477 459 I N 1.676 122.225 120.570 -0.034 0.000 2.252 459 I HA -0.080 4.090 4.170 -0.000 0.000 0.245 459 I C 2.134 178.218 176.117 -0.055 0.000 1.102 459 I CA 1.143 62.392 61.300 -0.085 0.000 1.385 459 I CB -1.370 36.592 38.000 -0.062 0.000 1.064 459 I HN 0.272 nan 8.210 nan 0.000 0.414 460 L N 0.626 121.848 121.223 -0.001 0.000 2.083 460 L HA -0.195 4.144 4.340 -0.000 0.000 0.209 460 L C 2.758 179.688 176.870 0.100 0.000 1.083 460 L CA 1.384 56.246 54.840 0.036 0.000 0.752 460 L CB -0.581 41.497 42.059 0.033 0.000 0.899 460 L HN 0.193 nan 8.230 nan 0.000 0.433 461 A N -0.219 122.682 122.820 0.135 0.000 1.898 461 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 461 A C 2.172 179.941 177.584 0.308 0.000 1.181 461 A CA 1.515 53.737 52.037 0.307 0.000 0.620 461 A CB -0.639 18.572 19.000 0.351 0.000 0.819 461 A HN 0.325 nan 8.150 nan 0.000 0.442 462 L N 0.034 121.189 121.223 -0.112 0.000 2.012 462 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 462 L C 2.412 179.187 176.870 -0.159 0.000 1.073 462 L CA 2.441 56.921 54.840 -0.600 0.000 0.748 462 L CB -0.828 40.660 42.059 -0.953 0.000 0.891 462 L HN 0.520 nan 8.230 nan 0.000 0.431 463 Q N -1.962 117.805 119.800 -0.056 0.000 2.119 463 Q HA -0.252 4.088 4.340 -0.000 0.000 0.201 463 Q C 2.166 178.218 176.000 0.087 0.000 0.972 463 Q CA 1.927 57.727 55.803 -0.005 0.000 0.847 463 Q CB -0.480 28.256 28.738 -0.003 0.000 0.903 463 Q HN 0.650 nan 8.270 nan 0.000 0.433 464 Y N 0.661 120.983 120.300 0.036 0.000 2.097 464 Y HA -0.352 4.198 4.550 -0.000 0.000 0.282 464 Y C 2.287 178.244 175.900 0.094 0.000 1.152 464 Y CA 1.635 59.777 58.100 0.069 0.000 1.136 464 Y CB -0.429 38.108 38.460 0.128 0.000 0.975 464 Y HN 0.134 nan 8.280 nan 0.000 0.498 465 C N 0.102 119.626 119.300 0.373 0.000 2.440 465 C HA -0.147 4.313 4.460 -0.000 0.000 0.278 465 C C 2.799 177.859 174.990 0.118 0.000 1.295 465 C CA 1.033 60.217 59.018 0.278 0.000 1.738 465 C CB -1.463 26.544 27.740 0.447 0.000 1.987 465 C HN 0.611 nan 8.230 nan 0.000 0.492 466 L N 0.578 121.845 121.223 0.074 0.000 2.017 466 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 466 L C 2.597 179.478 176.870 0.019 0.000 1.073 466 L CA 1.671 56.534 54.840 0.038 0.000 0.745 466 L CB -0.720 41.313 42.059 -0.044 0.000 0.894 466 L HN 0.408 nan 8.230 nan 0.000 0.432 467 E N -0.249 119.936 120.200 -0.025 0.000 2.265 467 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 467 E C 2.025 178.577 176.600 -0.080 0.000 0.996 467 E CA 0.800 57.166 56.400 -0.056 0.000 0.832 467 E CB 0.046 29.695 29.700 -0.086 0.000 0.756 467 E HN 0.388 nan 8.360 nan 0.000 0.491 468 R N -0.963 119.470 120.500 -0.111 0.000 2.317 468 R HA 0.100 4.440 4.340 -0.000 0.000 0.208 468 R C 0.988 177.272 176.300 -0.026 0.000 0.914 468 R CA 0.494 56.511 56.100 -0.137 0.000 1.060 468 R CB 0.765 30.887 30.300 -0.296 0.000 1.015 468 R HN 0.214 nan 8.270 nan 0.000 0.498 469 G N 0.472 109.290 108.800 0.031 0.000 2.141 469 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.242 469 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.242 469 G C 0.238 175.205 174.900 0.111 0.000 0.982 469 G CA 0.006 45.154 45.100 0.081 0.000 0.662 469 G HN 0.490 nan 8.290 nan 0.000 0.527 470 A N -0.431 122.464 122.820 0.125 0.000 2.425 470 A HA 0.665 4.985 4.320 -0.000 0.000 0.242 470 A C 0.548 178.244 177.584 0.187 0.000 1.077 470 A CA 0.301 52.429 52.037 0.152 0.000 0.781 470 A CB 0.604 19.704 19.000 0.168 0.000 1.020 470 A HN 1.576 nan 8.150 nan 0.000 0.494 471 L N 1.880 123.183 121.223 0.133 0.000 2.349 471 L HA 0.540 4.880 4.340 -0.000 0.000 0.275 471 L C 0.630 177.641 176.870 0.234 0.000 1.115 471 L CA 0.820 55.712 54.840 0.087 0.000 0.820 471 L CB 0.901 42.998 42.059 0.064 0.000 1.135 471 L HN 0.829 nan 8.230 nan 0.000 0.445 472 T N 2.531 117.343 114.554 0.429 0.000 2.863 472 T HA 0.795 5.145 4.350 -0.000 0.000 0.285 472 T C -0.755 174.015 174.700 0.116 0.000 1.009 472 T CA -0.743 61.541 62.100 0.307 0.000 0.989 472 T CB 1.491 70.495 68.868 0.227 0.000 1.004 472 T HN 0.412 nan 8.240 nan 0.000 0.455 473 V N 1.856 121.840 119.914 0.117 0.000 2.638 473 V HA 0.805 4.925 4.120 -0.000 0.000 0.306 473 V C 0.595 176.696 176.094 0.012 0.000 1.052 473 V CA -0.799 61.469 62.300 -0.053 0.000 0.885 473 V CB 1.917 33.698 31.823 -0.070 0.000 0.999 473 V HN 1.292 nan 8.190 nan 0.000 0.424 474 G N 4.426 113.161 108.800 -0.107 0.000 2.379 474 G HA2 0.718 4.678 3.960 -0.000 0.000 0.327 474 G HA3 0.718 4.678 3.960 -0.000 0.000 0.327 474 G C -0.887 173.938 174.900 -0.124 0.000 1.145 474 G CA -0.442 44.618 45.100 -0.066 0.000 0.905 474 G HN 0.470 nan 8.290 nan 0.000 0.466 475 I N 2.952 123.494 120.570 -0.045 0.000 2.495 475 I HA 0.328 4.498 4.170 -0.000 0.000 0.277 475 I C -0.592 175.524 176.117 -0.001 0.000 1.045 475 I CA -0.598 60.676 61.300 -0.043 0.000 1.135 475 I CB 0.931 38.940 38.000 0.014 0.000 1.241 475 I HN 0.056 nan 8.210 nan 0.000 0.469 476 V N 5.495 125.407 119.914 -0.002 0.000 2.925 476 V HA 0.382 4.502 4.120 -0.000 0.000 0.311 476 V C 0.622 176.782 176.094 0.110 0.000 1.104 476 V CA -0.584 61.747 62.300 0.052 0.000 0.954 476 V CB 2.557 34.409 31.823 0.049 0.000 1.022 476 V HN 0.621 nan 8.190 nan 0.000 0.427 477 N N 1.219 119.972 118.700 0.088 0.000 2.368 477 N HA -0.002 4.738 4.740 -0.000 0.000 0.178 477 N C 0.717 176.263 175.510 0.060 0.000 1.021 477 N CA 0.657 53.754 53.050 0.079 0.000 0.875 477 N CB 0.311 38.828 38.487 0.050 0.000 1.020 477 N HN 0.647 nan 8.380 nan 0.000 0.433 478 S N 1.042 116.769 115.700 0.046 0.000 2.405 478 S HA 0.207 4.677 4.470 -0.000 0.000 0.291 478 S C -0.178 174.412 174.600 -0.017 0.000 1.137 478 S CA -0.582 57.618 58.200 0.001 0.000 1.061 478 S CB 0.970 64.168 63.200 -0.003 0.000 1.001 478 S HN 0.050 nan 8.310 nan 0.000 0.507 479 V N 3.414 123.233 119.914 -0.159 0.000 2.599 479 V HA 0.305 4.425 4.120 -0.000 0.000 0.300 479 V C 1.523 177.544 176.094 -0.122 0.000 1.034 479 V CA 1.028 63.106 62.300 -0.370 0.000 1.115 479 V CB -0.023 31.486 31.823 -0.524 0.000 0.934 479 V HN 1.214 nan 8.190 nan 0.000 0.485 480 G N 3.796 112.593 108.800 -0.004 0.000 2.155 480 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 480 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 480 G C 0.390 175.292 174.900 0.003 0.000 0.983 480 G CA 0.381 45.487 45.100 0.010 0.000 0.676 480 G HN 1.223 nan 8.290 nan 0.000 0.528 481 S N -0.471 115.236 115.700 0.012 0.000 2.617 481 S HA 0.597 5.067 4.470 -0.000 0.000 0.259 481 S C 1.685 176.276 174.600 -0.016 0.000 1.301 481 S CA 0.605 58.803 58.200 -0.004 0.000 0.984 481 S CB 1.327 64.528 63.200 0.002 0.000 0.954 481 S HN 0.674 nan 8.310 nan 0.000 0.572 482 S N 0.848 116.530 115.700 -0.031 0.000 2.372 482 S HA -0.178 4.292 4.470 -0.000 0.000 0.227 482 S C 1.975 176.528 174.600 -0.080 0.000 1.044 482 S CA 1.943 60.111 58.200 -0.053 0.000 1.050 482 S CB -0.632 62.535 63.200 -0.056 0.000 0.901 482 S HN 0.658 nan 8.310 nan 0.000 0.447 483 M N 0.708 120.262 119.600 -0.077 0.000 2.200 483 M HA -0.049 4.431 4.480 -0.000 0.000 0.265 483 M C 2.595 178.834 176.300 -0.102 0.000 1.066 483 M CA 1.015 56.245 55.300 -0.115 0.000 1.127 483 M CB -0.740 31.812 32.600 -0.080 0.000 1.379 483 M HN 0.390 nan 8.290 nan 0.000 0.420 484 S N 0.700 116.377 115.700 -0.039 0.000 2.353 484 S HA -0.147 4.323 4.470 -0.000 0.000 0.222 484 S C 1.956 176.528 174.600 -0.047 0.000 1.035 484 S CA 1.365 59.558 58.200 -0.012 0.000 1.025 484 S CB -0.072 63.226 63.200 0.162 0.000 0.902 484 S HN 0.420 nan 8.310 nan 0.000 0.440 485 R N 0.299 120.777 120.500 -0.036 0.000 2.073 485 R HA -0.033 4.307 4.340 -0.000 0.000 0.234 485 R C 2.658 178.896 176.300 -0.102 0.000 1.134 485 R CA 1.787 57.857 56.100 -0.050 0.000 0.952 485 R CB -0.362 29.914 30.300 -0.040 0.000 0.850 485 R HN 0.557 nan 8.270 nan 0.000 0.433 486 Q N 0.260 119.977 119.800 -0.137 0.000 2.389 486 Q HA 0.004 4.344 4.340 -0.000 0.000 0.204 486 Q C 0.248 176.076 176.000 -0.287 0.000 0.944 486 Q CA 0.709 56.397 55.803 -0.192 0.000 0.908 486 Q CB 0.464 29.090 28.738 -0.186 0.000 1.002 486 Q HN 0.364 nan 8.270 nan 0.000 0.493 487 T N -2.177 112.214 114.554 -0.273 0.000 2.898 487 T HA 0.050 4.400 4.350 -0.000 0.000 0.301 487 T C 0.409 174.908 174.700 -0.335 0.000 1.049 487 T CA -0.336 61.581 62.100 -0.304 0.000 1.095 487 T CB 0.833 69.577 68.868 -0.206 0.000 0.976 487 T HN 0.178 nan 8.240 nan 0.000 0.539 488 H N 0.205 119.121 119.070 -0.257 0.000 2.353 488 H HA 0.144 4.700 4.556 -0.000 0.000 0.300 488 H C 1.333 176.300 175.328 -0.603 0.000 1.090 488 H CA 1.653 57.470 56.048 -0.385 0.000 1.327 488 H CB -0.041 29.403 29.762 -0.530 0.000 1.383 488 H HN 0.950 nan 8.280 nan 0.000 0.508 489 C N -2.551 116.405 119.300 -0.573 0.000 3.320 489 C HA 0.899 5.359 4.460 -0.000 0.000 0.335 489 C C 0.220 174.938 174.990 -0.453 0.000 1.430 489 C CA -0.132 58.496 59.018 -0.649 0.000 1.271 489 C CB 1.596 28.557 27.740 -1.298 0.000 1.609 489 C HN 0.592 nan 8.230 nan 0.000 0.457 490 G N -0.642 107.913 108.800 -0.408 0.000 2.321 490 G HA2 0.598 4.557 3.960 -0.000 0.000 0.296 490 G HA3 0.598 4.557 3.960 -0.000 0.000 0.296 490 G C -2.253 172.424 174.900 -0.372 0.000 1.287 490 G CA 0.043 44.911 45.100 -0.386 0.000 0.846 490 G HN 1.619 nan 8.290 nan 0.000 0.508 491 V N 0.680 120.386 119.914 -0.347 0.000 2.531 491 V HA 0.450 4.570 4.120 -0.000 0.000 0.301 491 V C -0.675 175.280 176.094 -0.232 0.000 1.034 491 V CA -0.796 61.351 62.300 -0.256 0.000 0.865 491 V CB 1.401 33.114 31.823 -0.183 0.000 0.995 491 V HN 0.760 nan 8.190 nan 0.000 0.424 492 H N 4.229 123.267 119.070 -0.053 0.000 2.690 492 H HA 0.299 4.855 4.556 -0.000 0.000 0.314 492 H C 1.365 176.681 175.328 -0.021 0.000 1.069 492 H CA -0.175 55.853 56.048 -0.032 0.000 1.436 492 H CB 1.273 31.020 29.762 -0.025 0.000 1.462 492 H HN 0.765 nan 8.280 nan 0.000 0.511 493 I N -0.598 120.037 120.570 0.109 0.000 2.928 493 I HA -0.082 4.088 4.170 -0.000 0.000 0.266 493 I C -0.037 176.115 176.117 0.059 0.000 1.234 493 I CA 0.118 61.455 61.300 0.062 0.000 1.483 493 I CB 0.028 38.058 38.000 0.050 0.000 1.097 493 I HN 0.547 nan 8.210 nan 0.000 0.455 494 N N 1.156 119.896 118.700 0.067 0.000 2.754 494 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 494 N C 0.813 176.351 175.510 0.047 0.000 1.093 494 N CA 0.954 54.033 53.050 0.048 0.000 0.699 494 N CB -1.310 37.204 38.487 0.045 0.000 1.016 494 N HN 0.741 nan 8.380 nan 0.000 0.552 495 A N -0.306 122.541 122.820 0.045 0.000 2.169 495 A HA 0.492 4.812 4.320 -0.000 0.000 0.212 495 A C 1.427 179.036 177.584 0.042 0.000 1.153 495 A CA 1.352 53.417 52.037 0.046 0.000 0.756 495 A CB -0.106 18.921 19.000 0.044 0.000 0.813 495 A HN 1.405 nan 8.150 nan 0.000 0.471 496 G N -0.927 107.893 108.800 0.033 0.000 2.814 496 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.677 496 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.677 496 G C -2.965 171.947 174.900 0.020 0.000 1.429 496 G CA -0.544 44.572 45.100 0.027 0.000 0.868 496 G HN 0.222 nan 8.290 nan 0.000 0.553 497 P HA 0.261 nan 4.420 nan 0.000 0.264 497 P C -0.232 177.067 177.300 -0.001 0.000 1.183 497 P CA 0.526 63.626 63.100 -0.001 0.000 0.763 497 P CB 0.743 32.441 31.700 -0.005 0.000 0.807 498 E N 2.604 122.794 120.200 -0.016 0.000 2.165 498 E HA 0.293 4.643 4.350 -0.000 0.000 0.266 498 E C -0.181 176.378 176.600 -0.068 0.000 0.889 498 E CA -0.421 55.968 56.400 -0.019 0.000 0.756 498 E CB 0.659 30.361 29.700 0.004 0.000 1.131 498 E HN 0.224 nan 8.360 nan 0.000 0.411 499 I N 3.014 123.513 120.570 -0.119 0.000 3.718 499 I HA 0.207 4.377 4.170 -0.000 0.000 0.297 499 I C 1.295 177.290 176.117 -0.203 0.000 1.220 499 I CA 0.096 61.235 61.300 -0.268 0.000 1.381 499 I CB -0.011 37.593 38.000 -0.660 0.000 1.238 499 I HN 0.577 nan 8.210 nan 0.000 0.448 500 G N 1.096 109.847 108.800 -0.082 0.000 2.464 500 G HA2 0.205 4.165 3.960 -0.000 0.000 0.231 500 G HA3 0.205 4.165 3.960 -0.000 0.000 0.231 500 G C 1.103 175.994 174.900 -0.014 0.000 1.267 500 G CA 0.473 45.575 45.100 0.002 0.000 0.863 500 G HN 0.198 nan 8.290 nan 0.000 0.559 501 V N 0.143 120.059 119.914 0.003 0.000 3.052 501 V HA 0.398 4.518 4.120 -0.000 0.000 0.254 501 V C 1.581 177.685 176.094 0.017 0.000 1.100 501 V CA 0.916 63.220 62.300 0.007 0.000 1.112 501 V CB -1.167 30.667 31.823 0.019 0.000 0.738 501 V HN 0.926 nan 8.190 nan 0.000 0.469 502 A N 0.786 123.617 122.820 0.020 0.000 2.301 502 A HA 0.600 4.920 4.320 -0.000 0.000 0.298 502 A C 0.393 177.991 177.584 0.024 0.000 1.185 502 A CA 0.107 52.158 52.037 0.022 0.000 0.830 502 A CB 0.725 19.736 19.000 0.017 0.000 1.112 502 A HN 0.345 nan 8.150 nan 0.000 0.508 503 S N 1.340 117.062 115.700 0.036 0.000 2.531 503 S HA 0.376 4.846 4.470 -0.000 0.000 0.279 503 S C 1.222 175.860 174.600 0.063 0.000 1.305 503 S CA 0.326 58.559 58.200 0.056 0.000 1.058 503 S CB 0.172 63.422 63.200 0.085 0.000 0.899 503 S HN 1.094 nan 8.310 nan 0.000 0.493 504 T N 2.773 117.366 114.554 0.065 0.000 3.393 504 T HA 0.178 4.528 4.350 -0.000 0.000 0.231 504 T C 1.568 176.330 174.700 0.103 0.000 0.983 504 T CA 0.131 62.270 62.100 0.065 0.000 1.272 504 T CB -0.638 68.236 68.868 0.010 0.000 1.214 504 T HN 0.648 nan 8.240 nan 0.000 0.368 505 K N 2.130 122.567 120.400 0.062 0.000 2.280 505 K HA 0.299 4.619 4.320 -0.000 0.000 0.202 505 K C 2.378 179.025 176.600 0.079 0.000 1.047 505 K CA 1.145 57.466 56.287 0.058 0.000 0.942 505 K CB -0.483 32.037 32.500 0.033 0.000 0.739 505 K HN 0.388 nan 8.250 nan 0.000 0.457 506 A N 0.837 123.713 122.820 0.094 0.000 1.968 506 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 506 A C 2.016 179.679 177.584 0.132 0.000 1.169 506 A CA 0.850 52.944 52.037 0.095 0.000 0.638 506 A CB -0.749 18.303 19.000 0.086 0.000 0.812 506 A HN 0.503 nan 8.150 nan 0.000 0.446 507 Y N 2.031 122.367 120.300 0.060 0.000 2.097 507 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 507 Y C 2.876 178.845 175.900 0.115 0.000 1.152 507 Y CA 2.749 60.905 58.100 0.093 0.000 1.136 507 Y CB -0.671 37.845 38.460 0.093 0.000 0.975 507 Y HN 0.429 nan 8.280 nan 0.000 0.498 508 T N -3.360 111.238 114.554 0.075 0.000 2.904 508 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 508 T C 2.084 176.738 174.700 -0.077 0.000 1.059 508 T CA 1.331 63.382 62.100 -0.082 0.000 1.137 508 T CB -0.708 68.145 68.868 -0.025 0.000 0.879 508 T HN 0.258 nan 8.240 nan 0.000 0.467 509 S N 1.480 117.176 115.700 -0.006 0.000 2.371 509 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 509 S C 2.282 176.893 174.600 0.018 0.000 1.029 509 S CA 0.869 59.074 58.200 0.009 0.000 0.978 509 S CB -0.357 62.861 63.200 0.031 0.000 0.833 509 S HN 0.581 nan 8.310 nan 0.000 0.466 510 Q N -0.508 119.302 119.800 0.016 0.000 2.096 510 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 510 Q C 1.928 177.953 176.000 0.042 0.000 0.982 510 Q CA 1.714 57.531 55.803 0.024 0.000 0.850 510 Q CB -0.300 28.447 28.738 0.015 0.000 0.901 510 Q HN 0.607 nan 8.270 nan 0.000 0.422 511 Y N 1.067 121.241 120.300 -0.209 0.000 2.145 511 Y HA -0.208 4.342 4.550 -0.000 0.000 0.286 511 Y C 1.803 177.639 175.900 -0.106 0.000 1.145 511 Y CA 1.234 59.203 58.100 -0.218 0.000 1.148 511 Y CB -0.377 37.832 38.460 -0.418 0.000 0.981 511 Y HN 0.041 nan 8.280 nan 0.000 0.507 512 I N 0.059 120.703 120.570 0.124 0.000 2.208 512 I HA -0.354 3.816 4.170 -0.000 0.000 0.245 512 I C 2.679 178.836 176.117 0.068 0.000 1.097 512 I CA 1.338 62.676 61.300 0.065 0.000 1.363 512 I CB -0.825 37.172 38.000 -0.005 0.000 1.051 512 I HN 0.279 nan 8.210 nan 0.000 0.413 513 A N 0.911 123.771 122.820 0.067 0.000 1.883 513 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 513 A C 2.300 179.967 177.584 0.138 0.000 1.186 513 A CA 1.555 53.635 52.037 0.072 0.000 0.624 513 A CB -0.904 18.130 19.000 0.056 0.000 0.822 513 A HN 0.387 nan 8.150 nan 0.000 0.444 514 L N -0.687 120.640 121.223 0.173 0.000 2.083 514 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 514 L C 2.520 179.452 176.870 0.103 0.000 1.083 514 L CA 0.979 55.995 54.840 0.294 0.000 0.752 514 L CB -0.449 41.781 42.059 0.285 0.000 0.899 514 L HN 0.250 nan 8.230 nan 0.000 0.433 515 V N -0.427 119.503 119.914 0.026 0.000 2.343 515 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 515 V C 2.468 178.481 176.094 -0.135 0.000 1.051 515 V CA 1.782 64.014 62.300 -0.113 0.000 1.036 515 V CB -0.372 31.443 31.823 -0.013 0.000 0.654 515 V HN 0.400 nan 8.190 nan 0.000 0.451 516 M N -1.263 118.319 119.600 -0.029 0.000 2.159 516 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 516 M C 2.207 178.537 176.300 0.051 0.000 1.063 516 M CA 1.907 57.195 55.300 -0.020 0.000 1.110 516 M CB -0.524 32.075 32.600 -0.000 0.000 1.374 516 M HN 0.437 nan 8.290 nan 0.000 0.411 517 F N 1.551 121.452 119.950 -0.083 0.000 2.102 517 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 517 F C 2.419 178.127 175.800 -0.153 0.000 1.105 517 F CA 1.374 59.362 58.000 -0.019 0.000 1.239 517 F CB -0.973 38.121 39.000 0.157 0.000 0.991 517 F HN 0.061 nan 8.300 nan 0.000 0.474 518 A N 0.895 123.342 122.820 -0.621 0.000 1.883 518 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 518 A C 2.459 179.825 177.584 -0.362 0.000 1.186 518 A CA 1.857 53.347 52.037 -0.911 0.000 0.624 518 A CB -1.268 16.914 19.000 -1.364 0.000 0.822 518 A HN 0.484 nan 8.150 nan 0.000 0.444 519 L N -0.448 120.598 121.223 -0.295 0.000 2.012 519 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 519 L C 2.911 179.830 176.870 0.081 0.000 1.073 519 L CA 1.655 56.335 54.840 -0.266 0.000 0.748 519 L CB -0.510 41.345 42.059 -0.340 0.000 0.891 519 L HN 0.347 nan 8.230 nan 0.000 0.431 520 S N -0.050 115.693 115.700 0.072 0.000 2.368 520 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 520 S C 1.934 176.622 174.600 0.147 0.000 1.030 520 S CA 1.190 59.475 58.200 0.141 0.000 0.999 520 S CB -0.315 62.997 63.200 0.187 0.000 0.844 520 S HN 0.297 nan 8.310 nan 0.000 0.459 521 L N 1.583 122.878 121.223 0.120 0.000 2.265 521 L HA -0.049 4.291 4.340 -0.000 0.000 0.215 521 L C 1.788 178.700 176.870 0.071 0.000 1.117 521 L CA 1.099 55.994 54.840 0.092 0.000 0.782 521 L CB -0.414 41.656 42.059 0.018 0.000 0.914 521 L HN 0.360 nan 8.230 nan 0.000 0.441 522 S N -1.712 114.048 115.700 0.101 0.000 2.601 522 S HA 0.039 4.509 4.470 -0.000 0.000 0.244 522 S C 1.135 175.727 174.600 -0.013 0.000 1.001 522 S CA -0.239 58.018 58.200 0.096 0.000 0.984 522 S CB -0.403 62.906 63.200 0.181 0.000 0.842 522 S HN 0.442 nan 8.310 nan 0.000 0.474 523 N N 1.639 120.350 118.700 0.018 0.000 2.571 523 N HA -0.063 4.677 4.740 -0.000 0.000 0.189 523 N C 0.462 175.895 175.510 -0.128 0.000 1.154 523 N CA 0.865 53.859 53.050 -0.093 0.000 0.907 523 N CB -0.386 38.126 38.487 0.042 0.000 0.977 523 N HN 0.449 nan 8.380 nan 0.000 0.449 524 D N -0.821 119.527 120.400 -0.087 0.000 2.395 524 D HA 0.078 4.718 4.640 -0.000 0.000 0.213 524 D C -0.703 175.549 176.300 -0.079 0.000 1.110 524 D CA -0.181 53.779 54.000 -0.067 0.000 0.835 524 D CB 0.199 40.983 40.800 -0.027 0.000 0.965 524 D HN 0.160 nan 8.370 nan 0.000 0.505 525 S N 0.387 116.016 115.700 -0.119 0.000 2.438 525 S HA 0.216 4.686 4.470 -0.000 0.000 0.293 525 S C 1.480 176.017 174.600 -0.106 0.000 1.141 525 S CA -0.770 57.374 58.200 -0.094 0.000 1.080 525 S CB 0.244 63.399 63.200 -0.075 0.000 0.978 525 S HN 0.066 nan 8.310 nan 0.000 0.479 526 I N 4.644 125.175 120.570 -0.065 0.000 2.252 526 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 526 I C 2.650 178.742 176.117 -0.042 0.000 1.102 526 I CA 1.494 62.763 61.300 -0.052 0.000 1.385 526 I CB -1.742 36.239 38.000 -0.032 0.000 1.064 526 I HN 0.843 nan 8.210 nan 0.000 0.414 527 S N 0.819 116.501 115.700 -0.030 0.000 2.442 527 S HA -0.143 4.327 4.470 -0.000 0.000 0.236 527 S C 1.965 176.560 174.600 -0.007 0.000 1.007 527 S CA 0.742 58.933 58.200 -0.014 0.000 0.965 527 S CB -0.264 62.933 63.200 -0.006 0.000 0.773 527 S HN 0.244 nan 8.310 nan 0.000 0.504 528 R N 0.957 121.441 120.500 -0.025 0.000 2.280 528 R HA 0.387 4.727 4.340 -0.000 0.000 0.195 528 R C 1.943 178.249 176.300 0.010 0.000 0.935 528 R CA 0.482 56.587 56.100 0.009 0.000 1.033 528 R CB -0.454 29.840 30.300 -0.011 0.000 0.964 528 R HN 0.350 nan 8.270 nan 0.000 0.489 529 K N -0.019 120.352 120.400 -0.047 0.000 2.063 529 K HA -0.032 4.288 4.320 -0.000 0.000 0.208 529 K C 1.798 178.427 176.600 0.048 0.000 1.048 529 K CA 1.874 58.139 56.287 -0.037 0.000 0.928 529 K CB -0.830 31.643 32.500 -0.046 0.000 0.713 529 K HN 0.199 nan 8.250 nan 0.000 0.442 530 G N 0.163 108.986 108.800 0.038 0.000 2.418 530 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.217 530 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.217 530 G C 1.685 176.623 174.900 0.063 0.000 1.158 530 G CA 1.127 46.254 45.100 0.044 0.000 0.771 530 G HN 0.309 nan 8.290 nan 0.000 0.545 531 R N 0.051 120.597 120.500 0.077 0.000 2.075 531 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 531 R C 2.240 178.593 176.300 0.087 0.000 1.126 531 R CA 1.615 57.759 56.100 0.074 0.000 0.963 531 R CB -1.170 29.176 30.300 0.076 0.000 0.858 531 R HN 0.560 nan 8.270 nan 0.000 0.435 532 H N 0.136 119.200 119.070 -0.010 0.000 2.319 532 H HA -0.133 4.422 4.556 -0.000 0.000 0.297 532 H C 1.766 177.093 175.328 -0.002 0.000 1.097 532 H CA 2.138 58.177 56.048 -0.014 0.000 1.285 532 H CB 0.214 29.967 29.762 -0.016 0.000 1.368 532 H HN 0.449 nan 8.280 nan 0.000 0.495 533 E N 0.337 120.617 120.200 0.133 0.000 2.072 533 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 533 E C 2.241 178.872 176.600 0.052 0.000 0.985 533 E CA 0.533 56.983 56.400 0.082 0.000 0.801 533 E CB -0.044 29.697 29.700 0.068 0.000 0.750 533 E HN 0.528 nan 8.360 nan 0.000 0.452 534 E N 1.020 121.242 120.200 0.038 0.000 2.070 534 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 534 E C 2.071 178.674 176.600 0.003 0.000 1.004 534 E CA 1.231 57.642 56.400 0.018 0.000 0.805 534 E CB -0.077 29.630 29.700 0.012 0.000 0.744 534 E HN 0.237 nan 8.360 nan 0.000 0.451 535 I N 0.530 121.091 120.570 -0.015 0.000 2.286 535 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 535 I C 2.390 178.502 176.117 -0.008 0.000 1.104 535 I CA 0.702 61.978 61.300 -0.040 0.000 1.397 535 I CB -0.125 37.816 38.000 -0.098 0.000 1.072 535 I HN 0.170 nan 8.210 nan 0.000 0.417 536 I N 0.497 121.076 120.570 0.015 0.000 2.226 536 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 536 I C 2.426 178.662 176.117 0.199 0.000 1.100 536 I CA 1.118 62.480 61.300 0.103 0.000 1.374 536 I CB -0.339 37.708 38.000 0.079 0.000 1.057 536 I HN 0.123 nan 8.210 nan 0.000 0.413 537 K N 0.951 121.418 120.400 0.112 0.000 2.097 537 K HA -0.051 4.268 4.320 -0.000 0.000 0.205 537 K C 2.123 178.722 176.600 -0.001 0.000 1.050 537 K CA 1.393 57.718 56.287 0.063 0.000 0.938 537 K CB -1.053 31.469 32.500 0.036 0.000 0.718 537 K HN 0.407 nan 8.250 nan 0.000 0.442 538 G N 1.656 110.456 108.800 0.001 0.000 2.459 538 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 538 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 538 G C 1.689 176.570 174.900 -0.033 0.000 1.183 538 G CA 0.696 45.779 45.100 -0.027 0.000 0.776 538 G HN 0.195 nan 8.290 nan 0.000 0.552 539 L N -0.038 121.194 121.223 0.015 0.000 2.127 539 L HA -0.144 4.196 4.340 -0.000 0.000 0.211 539 L C 2.990 179.849 176.870 -0.018 0.000 1.089 539 L CA 1.414 56.279 54.840 0.042 0.000 0.757 539 L CB -0.371 41.772 42.059 0.138 0.000 0.899 539 L HN 0.337 nan 8.230 nan 0.000 0.434 540 Q N 0.400 120.102 119.800 -0.164 0.000 2.124 540 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 540 Q C 1.874 177.668 176.000 -0.343 0.000 0.977 540 Q CA 1.543 56.929 55.803 -0.696 0.000 0.850 540 Q CB 0.169 28.338 28.738 -0.949 0.000 0.901 540 Q HN 0.436 nan 8.270 nan 0.000 0.429 541 K N -0.268 120.020 120.400 -0.186 0.000 2.400 541 K HA 0.036 4.356 4.320 -0.000 0.000 0.194 541 K C 1.766 178.321 176.600 -0.074 0.000 1.033 541 K CA -0.124 56.095 56.287 -0.113 0.000 1.021 541 K CB 0.340 32.789 32.500 -0.085 0.000 0.808 541 K HN 0.196 nan 8.250 nan 0.000 0.505 542 I N 1.835 122.363 120.570 -0.069 0.000 2.118 542 I HA -0.192 3.978 4.170 -0.000 0.000 0.241 542 I C -0.866 175.233 176.117 -0.030 0.000 1.070 542 I CA 1.565 62.832 61.300 -0.055 0.000 1.327 542 I CB -1.893 36.067 38.000 -0.067 0.000 1.034 542 I HN 0.003 nan 8.210 nan 0.000 0.405 543 P HA -0.149 nan 4.420 nan 0.000 0.215 543 P C 1.566 178.868 177.300 0.003 0.000 1.153 543 P CA 1.364 64.484 63.100 0.033 0.000 0.853 543 P CB -0.015 31.758 31.700 0.120 0.000 0.788 544 E N -0.373 119.821 120.200 -0.011 0.000 2.107 544 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 544 E C 2.107 178.695 176.600 -0.019 0.000 0.982 544 E CA 1.055 57.444 56.400 -0.018 0.000 0.809 544 E CB -0.541 29.143 29.700 -0.027 0.000 0.756 544 E HN 0.436 nan 8.360 nan 0.000 0.459 545 Q N 0.197 119.981 119.800 -0.027 0.000 2.124 545 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 545 Q C 2.338 178.321 176.000 -0.029 0.000 0.977 545 Q CA 0.894 56.680 55.803 -0.028 0.000 0.850 545 Q CB -0.097 28.619 28.738 -0.036 0.000 0.901 545 Q HN 0.296 nan 8.270 nan 0.000 0.429 546 I N 0.718 121.268 120.570 -0.034 0.000 2.226 546 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 546 I C 2.135 178.228 176.117 -0.041 0.000 1.100 546 I CA 1.171 62.444 61.300 -0.044 0.000 1.374 546 I CB -0.212 37.761 38.000 -0.046 0.000 1.057 546 I HN 0.155 nan 8.210 nan 0.000 0.413 547 K N 0.331 120.721 120.400 -0.017 0.000 2.044 547 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 547 K C 2.216 178.822 176.600 0.009 0.000 1.049 547 K CA 1.408 57.699 56.287 0.007 0.000 0.927 547 K CB -0.175 32.336 32.500 0.018 0.000 0.713 547 K HN 0.272 nan 8.250 nan 0.000 0.443 548 Q N 0.358 120.158 119.800 0.001 0.000 2.084 548 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 548 Q C 2.282 178.283 176.000 0.002 0.000 0.978 548 Q CA 1.156 56.962 55.803 0.005 0.000 0.844 548 Q CB -0.457 28.281 28.738 0.000 0.000 0.898 548 Q HN 0.163 nan 8.270 nan 0.000 0.426 549 V N 1.180 121.085 119.914 -0.015 0.000 2.490 549 V HA -0.210 3.909 4.120 -0.000 0.000 0.250 549 V C 2.351 178.424 176.094 -0.034 0.000 1.061 549 V CA 1.123 63.412 62.300 -0.019 0.000 1.064 549 V CB -0.596 31.211 31.823 -0.026 0.000 0.670 549 V HN 0.260 nan 8.190 nan 0.000 0.461 550 L N -0.353 120.827 121.223 -0.071 0.000 2.265 550 L HA -0.169 4.171 4.340 -0.000 0.000 0.215 550 L C 2.314 179.211 176.870 0.044 0.000 1.117 550 L CA 1.382 56.138 54.840 -0.139 0.000 0.782 550 L CB -0.569 41.321 42.059 -0.282 0.000 0.914 550 L HN 0.314 nan 8.230 nan 0.000 0.441 551 K N 0.092 120.533 120.400 0.067 0.000 2.504 551 K HA -0.040 4.280 4.320 -0.000 0.000 0.195 551 K C 1.701 178.340 176.600 0.066 0.000 1.036 551 K CA 0.561 56.901 56.287 0.090 0.000 0.984 551 K CB -0.026 32.512 32.500 0.062 0.000 0.788 551 K HN 0.330 nan 8.250 nan 0.000 0.488 552 L N 0.916 122.168 121.223 0.048 0.000 2.622 552 L HA -0.089 4.251 4.340 -0.000 0.000 0.233 552 L C 2.295 179.200 176.870 0.059 0.000 1.156 552 L CA 0.545 55.409 54.840 0.041 0.000 0.866 552 L CB -0.312 41.765 42.059 0.030 0.000 0.980 552 L HN 0.277 nan 8.230 nan 0.000 0.448 553 E N 0.714 120.982 120.200 0.112 0.000 2.070 553 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 553 E C 1.760 178.373 176.600 0.022 0.000 1.004 553 E CA 1.533 58.033 56.400 0.166 0.000 0.805 553 E CB 0.171 30.101 29.700 0.382 0.000 0.744 553 E HN 0.487 nan 8.360 nan 0.000 0.451 554 N N 0.796 119.499 118.700 0.004 0.000 2.084 554 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 554 N C 1.663 177.121 175.510 -0.086 0.000 1.030 554 N CA 1.186 54.192 53.050 -0.074 0.000 0.849 554 N CB -0.344 38.118 38.487 -0.042 0.000 1.012 554 N HN 0.166 nan 8.380 nan 0.000 0.423 555 K N 0.648 121.023 120.400 -0.043 0.000 2.103 555 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 555 K C 1.910 178.482 176.600 -0.047 0.000 1.048 555 K CA 0.913 57.175 56.287 -0.040 0.000 0.930 555 K CB -0.077 32.413 32.500 -0.018 0.000 0.716 555 K HN 0.131 nan 8.250 nan 0.000 0.444 556 I N 0.553 121.101 120.570 -0.037 0.000 2.406 556 I HA -0.215 3.955 4.170 -0.000 0.000 0.249 556 I C 2.053 178.112 176.117 -0.097 0.000 1.122 556 I CA 0.976 62.267 61.300 -0.016 0.000 1.431 556 I CB -0.039 38.002 38.000 0.069 0.000 1.087 556 I HN 0.108 nan 8.210 nan 0.000 0.424 557 K N 0.693 120.933 120.400 -0.266 0.000 2.063 557 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 557 K C 1.675 178.136 176.600 -0.233 0.000 1.048 557 K CA 1.705 57.724 56.287 -0.447 0.000 0.928 557 K CB -0.195 31.878 32.500 -0.713 0.000 0.713 557 K HN 0.226 nan 8.250 nan 0.000 0.442 558 D N 0.947 121.249 120.400 -0.163 0.000 2.104 558 D HA -0.176 4.464 4.640 -0.000 0.000 0.194 558 D C 1.820 178.079 176.300 -0.068 0.000 0.994 558 D CA 0.874 54.813 54.000 -0.102 0.000 0.830 558 D CB -0.272 40.480 40.800 -0.079 0.000 0.959 558 D HN 0.010 nan 8.370 nan 0.000 0.452 559 L N 0.373 121.563 121.223 -0.054 0.000 2.046 559 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 559 L C 2.013 178.874 176.870 -0.015 0.000 1.077 559 L CA 1.555 56.378 54.840 -0.028 0.000 0.747 559 L CB -0.290 41.760 42.059 -0.016 0.000 0.896 559 L HN 0.066 nan 8.230 nan 0.000 0.432 560 C N -0.087 119.205 119.300 -0.013 0.000 2.500 560 C HA 0.053 4.513 4.460 -0.000 0.000 0.273 560 C C 2.291 177.286 174.990 0.008 0.000 1.428 560 C CA 0.126 59.157 59.018 0.022 0.000 1.766 560 C CB -1.529 26.266 27.740 0.091 0.000 1.817 560 C HN 0.575 nan 8.230 nan 0.000 0.543 561 N N 1.481 120.165 118.700 -0.027 0.000 2.409 561 N HA -0.030 4.710 4.740 -0.000 0.000 0.179 561 N C 1.215 176.717 175.510 -0.013 0.000 1.032 561 N CA 0.690 53.726 53.050 -0.024 0.000 0.898 561 N CB -0.208 38.249 38.487 -0.050 0.000 0.971 561 N HN 0.658 nan 8.380 nan 0.000 0.441 562 S N 0.044 115.735 115.700 -0.014 0.000 2.634 562 S HA 0.049 4.519 4.470 -0.000 0.000 0.254 562 S C 1.559 176.159 174.600 0.001 0.000 1.299 562 S CA 0.061 58.256 58.200 -0.008 0.000 0.974 562 S CB 0.554 63.747 63.200 -0.011 0.000 1.001 562 S HN 0.284 nan 8.310 nan 0.000 0.584 563 S N 0.009 115.710 115.700 0.003 0.000 2.537 563 S HA -0.095 4.375 4.470 -0.000 0.000 0.240 563 S C 1.604 176.212 174.600 0.012 0.000 0.981 563 S CA 0.766 58.971 58.200 0.008 0.000 0.948 563 S CB -0.922 62.282 63.200 0.008 0.000 0.759 563 S HN 0.702 nan 8.310 nan 0.000 0.531 564 L N 3.688 124.918 121.223 0.011 0.000 2.051 564 L HA -0.239 4.101 4.340 -0.000 0.000 0.214 564 L C 1.990 178.873 176.870 0.021 0.000 1.076 564 L CA 2.426 57.275 54.840 0.015 0.000 0.758 564 L CB -1.078 40.989 42.059 0.013 0.000 0.890 564 L HN 0.618 nan 8.230 nan 0.000 0.433 565 N N -2.091 116.622 118.700 0.021 0.000 2.520 565 N HA -0.154 4.585 4.740 -0.000 0.000 0.185 565 N C 0.934 176.460 175.510 0.026 0.000 1.068 565 N CA 1.412 54.477 53.050 0.025 0.000 0.911 565 N CB -0.627 37.875 38.487 0.025 0.000 0.961 565 N HN 0.445 nan 8.380 nan 0.000 0.446 566 D N -0.381 120.033 120.400 0.024 0.000 2.349 566 D HA 0.029 4.669 4.640 -0.000 0.000 0.214 566 D C 0.054 176.372 176.300 0.030 0.000 1.063 566 D CA 0.104 54.120 54.000 0.026 0.000 0.847 566 D CB 0.225 41.037 40.800 0.021 0.000 0.933 566 D HN 0.311 nan 8.370 nan 0.000 0.513 567 Q N 0.616 120.436 119.800 0.033 0.000 2.368 567 Q HA 0.108 4.448 4.340 -0.000 0.000 0.237 567 Q C 1.367 177.398 176.000 0.051 0.000 0.987 567 Q CA 0.093 55.919 55.803 0.039 0.000 0.896 567 Q CB 1.333 30.093 28.738 0.038 0.000 1.241 567 Q HN 0.231 nan 8.270 nan 0.000 0.485 568 K N -1.351 119.084 120.400 0.058 0.000 2.334 568 K HA 0.226 4.546 4.320 -0.000 0.000 0.195 568 K C 0.540 177.211 176.600 0.118 0.000 1.045 568 K CA 0.047 56.378 56.287 0.074 0.000 1.004 568 K CB 0.701 33.233 32.500 0.054 0.000 0.837 568 K HN 0.201 nan 8.250 nan 0.000 0.510 569 S N 0.322 116.094 115.700 0.121 0.000 2.541 569 S HA 0.557 5.027 4.470 -0.000 0.000 0.271 569 S C -2.312 172.344 174.600 0.093 0.000 1.133 569 S CA -0.898 57.410 58.200 0.180 0.000 0.876 569 S CB 1.419 64.787 63.200 0.281 0.000 1.105 569 S HN 0.222 nan 8.310 nan 0.000 0.470 570 L N 4.743 125.991 121.223 0.042 0.000 2.406 570 L HA 0.651 4.991 4.340 -0.000 0.000 0.272 570 L C -1.684 175.180 176.870 -0.009 0.000 0.980 570 L CA -0.458 54.390 54.840 0.013 0.000 0.831 570 L CB 1.343 43.402 42.059 0.000 0.000 1.253 570 L HN 0.683 nan 8.230 nan 0.000 0.406 571 L N 5.679 126.911 121.223 0.014 0.000 2.295 571 L HA 0.526 4.866 4.340 -0.000 0.000 0.285 571 L C -0.969 175.914 176.870 0.022 0.000 1.035 571 L CA -0.768 54.085 54.840 0.023 0.000 0.806 571 L CB 1.652 43.740 42.059 0.048 0.000 1.214 571 L HN 0.487 nan 8.230 nan 0.000 0.426 572 L N 4.691 125.942 121.223 0.046 0.000 2.313 572 L HA 0.520 4.860 4.340 -0.000 0.000 0.283 572 L C -0.481 176.484 176.870 0.158 0.000 1.013 572 L CA 0.005 54.897 54.840 0.087 0.000 0.816 572 L CB 1.717 43.867 42.059 0.152 0.000 1.236 572 L HN 0.393 nan 8.230 nan 0.000 0.419 573 L N 3.018 124.341 121.223 0.167 0.000 2.313 573 L HA 0.933 5.273 4.340 -0.000 0.000 0.283 573 L C 0.342 177.429 176.870 0.362 0.000 1.013 573 L CA -0.341 54.627 54.840 0.214 0.000 0.816 573 L CB 1.654 43.792 42.059 0.131 0.000 1.236 573 L HN 0.726 nan 8.230 nan 0.000 0.419 574 G N 2.299 111.324 108.800 0.374 0.000 2.677 574 G HA2 0.732 4.692 3.960 -0.000 0.000 0.291 574 G HA3 0.732 4.692 3.960 -0.000 0.000 0.291 574 G C -2.021 173.074 174.900 0.324 0.000 1.435 574 G CA -0.603 44.735 45.100 0.396 0.000 0.826 574 G HN 0.530 nan 8.290 nan 0.000 0.491 575 R N -0.724 119.943 120.500 0.280 0.000 2.734 575 R HA 0.632 4.972 4.340 -0.000 0.000 0.271 575 R C 0.758 177.180 176.300 0.204 0.000 1.021 575 R CA 0.666 56.852 56.100 0.143 0.000 0.893 575 R CB 1.501 31.824 30.300 0.039 0.000 1.244 575 R HN 2.207 nan 8.270 nan 0.000 0.464 576 G N 1.297 110.110 108.800 0.021 0.000 2.550 576 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.277 576 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.277 576 G C 0.248 175.206 174.900 0.098 0.000 1.190 576 G CA 0.700 45.844 45.100 0.073 0.000 0.971 576 G HN 0.628 nan 8.290 nan 0.000 0.559 577 Y N 1.112 121.515 120.300 0.172 0.000 2.256 577 Y HA -0.081 4.468 4.550 -0.000 0.000 0.288 577 Y C 3.204 179.133 175.900 0.048 0.000 1.155 577 Y CA 2.275 60.430 58.100 0.092 0.000 1.203 577 Y CB -0.057 38.456 38.460 0.089 0.000 0.980 577 Y HN 0.331 nan 8.280 nan 0.000 0.530 578 Q N -1.486 118.439 119.800 0.208 0.000 2.403 578 Q HA -0.021 4.319 4.340 -0.000 0.000 0.203 578 Q C 1.883 177.830 176.000 -0.089 0.000 0.932 578 Q CA 0.132 55.913 55.803 -0.038 0.000 0.945 578 Q CB -0.597 28.111 28.738 -0.051 0.000 1.045 578 Q HN 0.492 nan 8.270 nan 0.000 0.511 579 F N 1.695 121.605 119.950 -0.066 0.000 2.134 579 F HA -0.165 4.362 4.527 -0.000 0.000 0.299 579 F C 2.013 177.736 175.800 -0.129 0.000 1.097 579 F CA 1.269 59.222 58.000 -0.078 0.000 1.264 579 F CB -0.284 38.684 39.000 -0.052 0.000 1.001 579 F HN 0.091 nan 8.300 nan 0.000 0.479 580 A N -0.442 122.246 122.820 -0.220 0.000 1.908 580 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 580 A C 2.208 179.559 177.584 -0.389 0.000 1.181 580 A CA 2.430 54.280 52.037 -0.311 0.000 0.627 580 A CB -1.481 17.467 19.000 -0.087 0.000 0.818 580 A HN 0.444 nan 8.150 nan 0.000 0.445 581 T N 0.477 114.826 114.554 -0.342 0.000 2.720 581 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 581 T C 2.188 176.586 174.700 -0.502 0.000 1.037 581 T CA 1.656 63.481 62.100 -0.457 0.000 1.144 581 T CB -0.514 67.906 68.868 -0.747 0.000 0.864 581 T HN 0.626 nan 8.240 nan 0.000 0.444 582 A N 1.337 123.848 122.820 -0.515 0.000 1.902 582 A HA 0.007 4.326 4.320 -0.000 0.000 0.217 582 A C 2.341 179.753 177.584 -0.286 0.000 1.181 582 A CA 1.199 53.144 52.037 -0.153 0.000 0.623 582 A CB -0.868 18.124 19.000 -0.014 0.000 0.818 582 A HN 0.476 nan 8.150 nan 0.000 0.443 583 L N -0.966 119.909 121.223 -0.580 0.000 2.046 583 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 583 L C 2.694 179.159 176.870 -0.674 0.000 1.077 583 L CA 1.798 56.252 54.840 -0.644 0.000 0.747 583 L CB -0.442 41.096 42.059 -0.868 0.000 0.896 583 L HN 0.515 nan 8.230 nan 0.000 0.432 584 E N 0.562 120.312 120.200 -0.749 0.000 2.107 584 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 584 E C 2.076 178.540 176.600 -0.226 0.000 0.982 584 E CA 1.334 57.453 56.400 -0.468 0.000 0.809 584 E CB -0.332 29.036 29.700 -0.553 0.000 0.756 584 E HN 0.293 nan 8.360 nan 0.000 0.459 585 G N 0.533 109.229 108.800 -0.173 0.000 2.446 585 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 585 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 585 G C 1.742 176.620 174.900 -0.037 0.000 1.168 585 G CA 1.271 46.350 45.100 -0.035 0.000 0.771 585 G HN 0.457 nan 8.290 nan 0.000 0.551 586 A N 0.347 123.127 122.820 -0.066 0.000 1.908 586 A HA 0.023 4.343 4.320 -0.000 0.000 0.218 586 A C 2.366 179.929 177.584 -0.035 0.000 1.181 586 A CA 1.771 53.770 52.037 -0.064 0.000 0.627 586 A CB -0.466 18.481 19.000 -0.087 0.000 0.818 586 A HN 0.447 nan 8.150 nan 0.000 0.445 587 L N -0.478 120.741 121.223 -0.007 0.000 2.046 587 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 587 L C 2.152 179.042 176.870 0.033 0.000 1.077 587 L CA 2.061 56.933 54.840 0.054 0.000 0.747 587 L CB -0.505 41.654 42.059 0.166 0.000 0.896 587 L HN 0.150 nan 8.230 nan 0.000 0.432 588 K N -0.114 120.290 120.400 0.007 0.000 2.063 588 K HA -0.107 4.213 4.320 -0.000 0.000 0.208 588 K C 2.203 178.808 176.600 0.008 0.000 1.048 588 K CA 1.920 58.209 56.287 0.004 0.000 0.928 588 K CB -0.577 31.914 32.500 -0.015 0.000 0.713 588 K HN 0.420 nan 8.250 nan 0.000 0.442 589 I N 1.058 121.630 120.570 0.004 0.000 2.179 589 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 589 I C 2.292 178.429 176.117 0.034 0.000 1.088 589 I CA 1.301 62.605 61.300 0.005 0.000 1.357 589 I CB -0.166 37.831 38.000 -0.006 0.000 1.051 589 I HN 0.147 nan 8.210 nan 0.000 0.409 590 K N 0.561 120.986 120.400 0.041 0.000 2.026 590 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 590 K C 2.014 178.712 176.600 0.164 0.000 1.048 590 K CA 1.485 57.828 56.287 0.093 0.000 0.929 590 K CB -0.154 32.383 32.500 0.062 0.000 0.713 590 K HN 0.381 nan 8.250 nan 0.000 0.439 591 E N 0.017 120.289 120.200 0.119 0.000 2.107 591 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 591 E C 1.830 178.517 176.600 0.145 0.000 0.982 591 E CA 0.726 57.215 56.400 0.148 0.000 0.809 591 E CB 0.243 29.993 29.700 0.082 0.000 0.756 591 E HN 0.202 nan 8.360 nan 0.000 0.459 592 I N -0.434 120.137 120.570 0.001 0.000 3.194 592 I HA -0.012 4.158 4.170 -0.000 0.000 0.271 592 I C 1.940 177.822 176.117 -0.392 0.000 1.150 592 I CA 0.731 61.928 61.300 -0.171 0.000 1.440 592 I CB -0.496 37.450 38.000 -0.091 0.000 1.276 592 I HN -0.121 nan 8.210 nan 0.000 0.457 593 S N -0.102 115.479 115.700 -0.198 0.000 2.501 593 S HA 0.006 4.476 4.470 -0.000 0.000 0.220 593 S C 0.003 174.553 174.600 -0.083 0.000 0.997 593 S CA -0.202 57.892 58.200 -0.178 0.000 0.919 593 S CB -0.092 63.075 63.200 -0.056 0.000 0.778 593 S HN 0.332 nan 8.310 nan 0.000 0.523 594 Y N 0.172 120.472 120.300 0.001 0.000 3.168 594 Y HA -0.174 4.376 4.550 0.000 0.000 0.207 594 Y C -0.042 175.873 175.900 0.026 0.000 1.280 594 Y CA 0.186 58.294 58.100 0.013 0.000 1.235 594 Y CB -2.410 36.054 38.460 0.008 0.000 1.370 594 Y HN 0.389 nan 8.280 nan 0.000 0.537 595 M N 0.251 119.953 119.600 0.171 0.000 2.464 595 M HA 0.392 4.872 4.480 -0.000 0.000 0.308 595 M C 0.073 176.448 176.300 0.125 0.000 1.127 595 M CA -0.794 54.582 55.300 0.127 0.000 0.913 595 M CB 1.584 34.231 32.600 0.078 0.000 1.689 595 M HN 0.356 nan 8.290 nan 0.000 0.445 596 H N 2.272 121.376 119.070 0.056 0.000 2.815 596 H HA 0.317 4.873 4.556 -0.000 0.000 0.350 596 H C -1.674 173.681 175.328 0.045 0.000 1.080 596 H CA 0.798 56.874 56.048 0.047 0.000 1.433 596 H CB 1.005 30.788 29.762 0.037 0.000 1.432 596 H HN 0.688 nan 8.280 nan 0.000 0.592 597 S N 2.964 118.201 115.700 -0.773 0.000 2.550 597 S HA 0.300 4.770 4.470 -0.000 0.000 0.270 597 S C -1.508 172.760 174.600 -0.554 0.000 1.145 597 S CA -0.819 57.077 58.200 -0.506 0.000 0.852 597 S CB 1.830 64.918 63.200 -0.186 0.000 1.119 597 S HN 0.838 nan 8.310 nan 0.000 0.465 598 E N 1.417 121.455 120.200 -0.270 0.000 2.292 598 E HA 0.549 4.899 4.350 -0.000 0.000 0.272 598 E C -0.586 176.004 176.600 -0.017 0.000 0.881 598 E CA -0.798 55.544 56.400 -0.096 0.000 0.754 598 E CB 1.651 31.363 29.700 0.021 0.000 1.201 598 E HN 0.762 nan 8.360 nan 0.000 0.425 599 G N 2.203 110.998 108.800 -0.009 0.000 2.320 599 G HA2 0.461 4.421 3.960 -0.000 0.000 0.300 599 G HA3 0.461 4.421 3.960 -0.000 0.000 0.300 599 G C -0.665 174.329 174.900 0.156 0.000 1.126 599 G CA -0.265 44.839 45.100 0.006 0.000 0.896 599 G HN 0.278 nan 8.290 nan 0.000 0.436 600 V N 3.571 123.623 119.914 0.229 0.000 2.513 600 V HA 0.294 4.414 4.120 -0.000 0.000 0.299 600 V C -0.001 176.300 176.094 0.345 0.000 1.035 600 V CA -0.938 61.520 62.300 0.263 0.000 0.889 600 V CB 1.818 33.732 31.823 0.151 0.000 0.988 600 V HN 0.683 nan 8.190 nan 0.000 0.440 601 L N 4.858 126.204 121.223 0.204 0.000 2.456 601 L HA 0.502 4.842 4.340 -0.000 0.000 0.277 601 L C 0.820 177.692 176.870 0.003 0.000 1.124 601 L CA 0.353 55.164 54.840 -0.048 0.000 0.880 601 L CB 0.346 42.163 42.059 -0.404 0.000 1.192 601 L HN 0.818 nan 8.230 nan 0.000 0.463 602 A N 4.419 127.273 122.820 0.058 0.000 2.522 602 A HA 0.459 4.779 4.320 -0.000 0.000 0.256 602 A C 1.352 178.949 177.584 0.021 0.000 1.086 602 A CA 0.363 52.442 52.037 0.069 0.000 0.763 602 A CB -0.680 18.391 19.000 0.119 0.000 1.024 602 A HN 1.718 nan 8.150 nan 0.000 0.502 603 G N 2.082 110.895 108.800 0.022 0.000 2.153 603 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.252 603 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.252 603 G C 0.666 175.556 174.900 -0.017 0.000 0.994 603 G CA 1.006 46.111 45.100 0.009 0.000 0.698 603 G HN 0.956 nan 8.290 nan 0.000 0.521 604 E N -0.754 119.427 120.200 -0.031 0.000 2.051 604 E HA 0.211 4.561 4.350 -0.000 0.000 0.189 604 E C 1.631 178.212 176.600 -0.031 0.000 0.979 604 E CA 0.481 56.848 56.400 -0.054 0.000 0.803 604 E CB -0.086 29.564 29.700 -0.084 0.000 0.761 604 E HN 0.441 nan 8.360 nan 0.000 0.451 618 P HA 0.535 nan 4.420 nan 0.000 0.271 618 P C -0.884 176.425 177.300 0.014 0.000 1.216 618 P CA 0.083 63.193 63.100 0.018 0.000 0.776 618 P CB 0.720 32.429 31.700 0.015 0.000 0.881 619 I N 2.810 123.383 120.570 0.003 0.000 2.499 619 I HA 0.392 4.561 4.170 -0.000 0.000 0.288 619 I C -0.146 175.948 176.117 -0.038 0.000 1.048 619 I CA -0.744 60.553 61.300 -0.005 0.000 1.062 619 I CB 1.760 39.764 38.000 0.006 0.000 1.238 619 I HN 0.135 nan 8.210 nan 0.000 0.426 620 I N 5.181 125.707 120.570 -0.073 0.000 2.377 620 I HA 0.625 4.795 4.170 -0.000 0.000 0.293 620 I C 0.121 176.108 176.117 -0.216 0.000 0.987 620 I CA -0.402 60.794 61.300 -0.173 0.000 1.185 620 I CB 1.841 39.695 38.000 -0.243 0.000 1.341 620 I HN 0.611 nan 8.210 nan 0.000 0.455 621 A N 6.413 129.088 122.820 -0.241 0.000 2.343 621 A HA 0.742 5.062 4.320 -0.000 0.000 0.316 621 A C -1.049 176.374 177.584 -0.269 0.000 1.104 621 A CA -0.397 51.547 52.037 -0.155 0.000 0.768 621 A CB 0.535 19.512 19.000 -0.037 0.000 1.213 621 A HN 0.513 nan 8.150 nan 0.000 0.456 622 F N 1.788 121.776 119.950 0.064 0.000 2.421 622 F HA 0.493 5.020 4.527 -0.000 0.000 0.358 622 F C 1.037 176.881 175.800 0.074 0.000 1.115 622 F CA 0.440 58.481 58.000 0.069 0.000 1.160 622 F CB 1.721 40.775 39.000 0.089 0.000 1.123 622 F HN 0.640 nan 8.300 nan 0.000 0.508 623 A N 1.686 124.613 122.820 0.178 0.000 2.594 623 A HA 0.245 4.565 4.320 -0.000 0.000 0.292 623 A C 0.500 178.139 177.584 0.092 0.000 1.026 623 A CA -0.359 51.746 52.037 0.114 0.000 0.983 623 A CB -0.796 18.232 19.000 0.047 0.000 1.233 623 A HN 0.633 nan 8.150 nan 0.000 0.519 624 T N -2.183 112.449 114.554 0.131 0.000 2.855 624 T HA 0.203 4.553 4.350 -0.000 0.000 0.314 624 T C 1.043 175.774 174.700 0.052 0.000 1.077 624 T CA -0.141 62.013 62.100 0.089 0.000 1.095 624 T CB 0.759 69.693 68.868 0.110 0.000 0.987 624 T HN 0.386 nan 8.240 nan 0.000 0.546 625 R N 0.950 121.462 120.500 0.020 0.000 2.152 625 R HA -0.079 4.261 4.340 -0.000 0.000 0.232 625 R C 2.262 178.542 176.300 -0.034 0.000 1.117 625 R CA 1.516 57.607 56.100 -0.015 0.000 0.981 625 R CB -0.315 29.976 30.300 -0.015 0.000 0.870 625 R HN 0.867 nan 8.270 nan 0.000 0.451 626 D N -0.371 120.036 120.400 0.012 0.000 2.218 626 D HA -0.098 4.542 4.640 -0.000 0.000 0.204 626 D C 0.531 176.869 176.300 0.063 0.000 0.976 626 D CA 0.979 55.020 54.000 0.067 0.000 0.853 626 D CB 0.041 40.901 40.800 0.098 0.000 0.939 626 D HN 0.014 nan 8.370 nan 0.000 0.481 627 S N -0.232 115.485 115.700 0.027 0.000 2.902 627 S HA 0.169 4.639 4.470 -0.000 0.000 0.250 627 S C 0.011 174.586 174.600 -0.042 0.000 1.046 627 S CA -0.574 57.651 58.200 0.041 0.000 1.069 627 S CB 0.371 63.754 63.200 0.305 0.000 0.967 627 S HN 0.067 nan 8.310 nan 0.000 0.530 628 L N 2.790 123.884 121.223 -0.216 0.000 2.536 628 L HA 0.522 4.862 4.340 -0.000 0.000 0.242 628 L C -0.886 175.880 176.870 -0.174 0.000 1.280 628 L CA -0.405 54.373 54.840 -0.104 0.000 1.221 628 L CB -1.288 40.733 42.059 -0.064 0.000 1.449 628 L HN 0.096 nan 8.230 nan 0.000 0.405 629 F N 2.590 122.565 119.950 0.043 0.000 2.406 629 F HA 0.310 4.837 4.527 -0.000 0.000 0.327 629 F C -0.680 175.131 175.800 0.019 0.000 1.153 629 F CA -1.472 56.543 58.000 0.025 0.000 1.218 629 F CB -0.188 38.821 39.000 0.016 0.000 1.215 629 F HN 0.263 nan 8.300 nan 0.000 0.570 630 P HA -0.228 nan 4.420 nan 0.000 0.216 630 P C 1.133 178.499 177.300 0.110 0.000 1.157 630 P CA 2.173 65.344 63.100 0.119 0.000 0.880 630 P CB 0.093 31.851 31.700 0.096 0.000 0.791 631 K N -0.823 119.650 120.400 0.121 0.000 2.209 631 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 631 K C 1.937 178.588 176.600 0.085 0.000 1.048 631 K CA 0.984 57.313 56.287 0.069 0.000 0.940 631 K CB -0.660 31.848 32.500 0.013 0.000 0.729 631 K HN 0.032 nan 8.250 nan 0.000 0.451 632 V N 1.273 121.273 119.914 0.144 0.000 2.307 632 V HA -0.256 3.864 4.120 -0.000 0.000 0.245 632 V C 2.289 178.434 176.094 0.086 0.000 1.045 632 V CA 1.449 63.830 62.300 0.135 0.000 1.024 632 V CB -0.296 31.643 31.823 0.194 0.000 0.651 632 V HN 0.332 nan 8.190 nan 0.000 0.449 633 M N -0.126 119.519 119.600 0.076 0.000 2.108 633 M HA -0.140 4.340 4.480 -0.000 0.000 0.261 633 M C 2.415 178.734 176.300 0.032 0.000 1.066 633 M CA 1.742 57.067 55.300 0.041 0.000 1.107 633 M CB -1.539 31.081 32.600 0.033 0.000 1.356 633 M HN 0.380 nan 8.290 nan 0.000 0.406 634 S N 0.988 116.711 115.700 0.038 0.000 2.353 634 S HA -0.108 4.362 4.470 -0.000 0.000 0.222 634 S C 2.127 176.743 174.600 0.026 0.000 1.035 634 S CA 1.454 59.670 58.200 0.028 0.000 1.025 634 S CB -0.532 62.685 63.200 0.027 0.000 0.902 634 S HN 0.583 nan 8.310 nan 0.000 0.440 635 A N 1.426 124.266 122.820 0.034 0.000 1.917 635 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 635 A C 2.110 179.710 177.584 0.027 0.000 1.182 635 A CA 1.489 53.547 52.037 0.034 0.000 0.633 635 A CB -0.809 18.219 19.000 0.047 0.000 0.819 635 A HN 0.496 nan 8.150 nan 0.000 0.448 636 I N -0.677 119.908 120.570 0.024 0.000 2.252 636 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 636 I C 2.500 178.617 176.117 0.001 0.000 1.102 636 I CA 1.594 62.899 61.300 0.007 0.000 1.385 636 I CB -0.455 37.541 38.000 -0.007 0.000 1.064 636 I HN 0.436 nan 8.210 nan 0.000 0.414 637 E N 0.441 120.643 120.200 0.004 0.000 2.077 637 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 637 E C 2.205 178.810 176.600 0.008 0.000 0.989 637 E CA 1.062 57.464 56.400 0.003 0.000 0.800 637 E CB -0.111 29.592 29.700 0.005 0.000 0.746 637 E HN 0.528 nan 8.360 nan 0.000 0.452 638 Q N 0.218 120.026 119.800 0.012 0.000 2.096 638 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 638 Q C 2.352 178.361 176.000 0.015 0.000 0.982 638 Q CA 1.448 57.259 55.803 0.014 0.000 0.850 638 Q CB 0.003 28.751 28.738 0.017 0.000 0.901 638 Q HN 0.189 nan 8.270 nan 0.000 0.422 639 V N 0.622 120.545 119.914 0.015 0.000 2.323 639 V HA -0.216 3.904 4.120 -0.000 0.000 0.244 639 V C 2.510 178.614 176.094 0.016 0.000 1.041 639 V CA 2.101 64.410 62.300 0.016 0.000 1.025 639 V CB -0.970 30.863 31.823 0.016 0.000 0.656 639 V HN 0.585 nan 8.190 nan 0.000 0.451 640 T N -1.214 113.347 114.554 0.012 0.000 2.951 640 T HA -0.008 4.342 4.350 -0.000 0.000 0.268 640 T C 1.884 176.594 174.700 0.016 0.000 1.073 640 T CA 1.144 63.253 62.100 0.016 0.000 1.134 640 T CB -0.316 68.558 68.868 0.009 0.000 0.884 640 T HN 0.425 nan 8.240 nan 0.000 0.479 641 A N 1.971 124.799 122.820 0.013 0.000 1.972 641 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 641 A C 2.337 179.929 177.584 0.014 0.000 1.169 641 A CA 0.801 52.846 52.037 0.013 0.000 0.635 641 A CB -0.423 18.584 19.000 0.011 0.000 0.810 641 A HN 0.464 nan 8.150 nan 0.000 0.446 642 R N -0.751 119.758 120.500 0.015 0.000 2.515 642 R HA 0.080 4.420 4.340 -0.000 0.000 0.294 642 R C -0.397 175.913 176.300 0.017 0.000 1.021 642 R CA 0.403 56.512 56.100 0.015 0.000 1.081 642 R CB -0.191 30.118 30.300 0.015 0.000 1.263 642 R HN 0.492 nan 8.270 nan 0.000 0.557 643 D N 0.137 120.548 120.400 0.019 0.000 2.692 643 D HA -0.162 4.478 4.640 -0.000 0.000 0.233 643 D C 1.017 177.331 176.300 0.023 0.000 1.172 643 D CA 0.953 54.966 54.000 0.022 0.000 0.636 643 D CB -0.780 40.032 40.800 0.020 0.000 1.028 643 D HN 0.496 nan 8.370 nan 0.000 0.419 644 G N 0.516 109.330 108.800 0.024 0.000 2.744 644 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.211 644 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.211 644 G C 0.580 175.497 174.900 0.028 0.000 1.143 644 G CA 0.352 45.466 45.100 0.024 0.000 0.788 644 G HN 0.535 nan 8.290 nan 0.000 0.534 645 R N -0.618 119.906 120.500 0.039 0.000 3.209 645 R HA -0.125 4.215 4.340 -0.000 0.000 0.252 645 R C -2.409 173.920 176.300 0.049 0.000 0.958 645 R CA 0.303 56.433 56.100 0.050 0.000 0.651 645 R CB -2.019 28.300 30.300 0.030 0.000 1.142 645 R HN 0.357 nan 8.270 nan 0.000 0.441 646 P HA 0.094 nan 4.420 nan 0.000 0.272 646 P C 0.187 177.509 177.300 0.037 0.000 1.223 646 P CA 0.032 63.148 63.100 0.027 0.000 0.784 646 P CB 0.680 32.384 31.700 0.007 0.000 0.923 647 I N 1.877 122.443 120.570 -0.005 0.000 2.325 647 I HA 0.171 4.341 4.170 -0.000 0.000 0.291 647 I C 0.093 176.174 176.117 -0.059 0.000 1.019 647 I CA -0.670 60.619 61.300 -0.019 0.000 1.302 647 I CB 1.119 39.092 38.000 -0.045 0.000 1.401 647 I HN -0.009 nan 8.210 nan 0.000 0.485 648 V N 7.851 127.750 119.914 -0.025 0.000 2.384 648 V HA 0.399 4.519 4.120 -0.000 0.000 0.287 648 V C 0.162 176.220 176.094 -0.060 0.000 1.020 648 V CA -0.540 61.726 62.300 -0.057 0.000 0.850 648 V CB 1.694 33.495 31.823 -0.035 0.000 0.987 648 V HN 0.475 nan 8.190 nan 0.000 0.436 649 I N 5.775 126.275 120.570 -0.117 0.000 2.304 649 I HA 0.504 4.674 4.170 -0.000 0.000 0.291 649 I C 0.217 176.351 176.117 0.027 0.000 1.018 649 I CA -0.065 61.205 61.300 -0.051 0.000 1.260 649 I CB 0.694 38.638 38.000 -0.094 0.000 1.390 649 I HN 0.851 nan 8.210 nan 0.000 0.475 650 C N 2.386 121.709 119.300 0.038 0.000 3.285 650 C HA 0.528 4.988 4.460 -0.000 0.000 0.320 650 C C -0.393 174.622 174.990 0.041 0.000 1.411 650 C CA -1.269 57.776 59.018 0.044 0.000 1.429 650 C CB 0.959 28.713 27.740 0.024 0.000 1.812 650 C HN 0.722 nan 8.230 nan 0.000 0.454 651 N N 0.782 119.502 118.700 0.033 0.000 2.530 651 N HA 0.295 5.035 4.740 -0.000 0.000 0.273 651 N C -0.615 174.906 175.510 0.019 0.000 1.173 651 N CA -0.118 52.946 53.050 0.024 0.000 0.967 651 N CB 0.426 38.923 38.487 0.017 0.000 1.109 651 N HN 0.699 nan 8.380 nan 0.000 0.453 652 E N 0.799 121.008 120.200 0.016 0.000 3.131 652 E HA -0.144 4.206 4.350 -0.000 0.000 0.258 652 E C 1.065 177.672 176.600 0.011 0.000 0.901 652 E CA 0.827 57.235 56.400 0.013 0.000 0.964 652 E CB -0.054 29.651 29.700 0.009 0.000 0.903 652 E HN 0.901 nan 8.360 nan 0.000 0.537 653 G N 3.252 112.060 108.800 0.014 0.000 2.225 653 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.254 653 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.254 653 G C -0.155 174.753 174.900 0.014 0.000 0.988 653 G CA 0.079 45.186 45.100 0.013 0.000 0.625 653 G HN 0.572 nan 8.290 nan 0.000 0.527 654 D N 1.079 121.487 120.400 0.014 0.000 2.304 654 D HA 0.611 5.251 4.640 -0.000 0.000 0.250 654 D C 0.435 176.744 176.300 0.014 0.000 1.107 654 D CA 0.877 54.884 54.000 0.011 0.000 0.885 654 D CB 1.436 42.241 40.800 0.008 0.000 1.192 654 D HN 0.718 nan 8.370 nan 0.000 0.436 655 A N 3.215 126.040 122.820 0.008 0.000 2.316 655 A HA 0.300 4.620 4.320 -0.000 0.000 0.324 655 A C 0.804 178.372 177.584 -0.025 0.000 1.375 655 A CA -0.518 51.523 52.037 0.007 0.000 0.882 655 A CB 0.036 19.047 19.000 0.019 0.000 1.152 655 A HN 0.462 nan 8.150 nan 0.000 0.512 656 I N 2.276 122.809 120.570 -0.062 0.000 2.731 656 I HA 0.056 4.226 4.170 -0.000 0.000 0.260 656 I C 0.841 176.873 176.117 -0.143 0.000 1.138 656 I CA 0.539 61.788 61.300 -0.086 0.000 1.461 656 I CB -1.119 36.831 38.000 -0.083 0.000 1.128 656 I HN 0.500 nan 8.210 nan 0.000 0.438 663 H N 2.000 121.065 119.070 -0.008 0.000 2.987 663 H HA 0.814 5.370 4.556 -0.000 0.000 0.316 663 H C -1.182 174.137 175.328 -0.015 0.000 1.380 663 H CA -0.355 55.686 56.048 -0.012 0.000 1.160 663 H CB 1.839 31.594 29.762 -0.011 0.000 1.865 663 H HN 0.498 nan 8.280 nan 0.000 0.521 664 T N 1.625 116.216 114.554 0.061 0.000 2.855 664 T HA 0.539 4.889 4.350 -0.000 0.000 0.281 664 T C -0.576 174.183 174.700 0.098 0.000 1.007 664 T CA -0.646 61.459 62.100 0.009 0.000 1.009 664 T CB 1.507 70.373 68.868 -0.003 0.000 0.983 664 T HN 0.663 nan 8.240 nan 0.000 0.455 665 T N 3.337 117.932 114.554 0.068 0.000 2.807 665 T HA 0.572 4.922 4.350 -0.000 0.000 0.279 665 T C -0.620 174.098 174.700 0.030 0.000 0.993 665 T CA -0.584 61.566 62.100 0.083 0.000 0.970 665 T CB 0.550 69.486 68.868 0.112 0.000 0.950 665 T HN 0.334 nan 8.240 nan 0.000 0.441 666 L N 3.396 124.630 121.223 0.017 0.000 2.345 666 L HA 0.451 4.791 4.340 -0.000 0.000 0.274 666 L C 0.182 177.063 176.870 0.019 0.000 0.999 666 L CA -0.663 54.183 54.840 0.011 0.000 0.849 666 L CB 1.441 43.499 42.059 -0.001 0.000 1.220 666 L HN 0.555 nan 8.230 nan 0.000 0.422 667 E N 2.749 122.962 120.200 0.021 0.000 2.227 667 E HA 0.459 4.809 4.350 -0.000 0.000 0.282 667 E C -0.674 175.940 176.600 0.024 0.000 1.015 667 E CA -0.464 55.950 56.400 0.024 0.000 0.823 667 E CB 2.242 31.954 29.700 0.021 0.000 1.081 667 E HN 0.375 nan 8.360 nan 0.000 0.396 668 V N 0.628 120.559 119.914 0.028 0.000 2.864 668 V HA 0.625 4.745 4.120 -0.000 0.000 0.314 668 V C -2.711 173.393 176.094 0.016 0.000 1.073 668 V CA -3.091 59.224 62.300 0.025 0.000 0.956 668 V CB 1.552 33.399 31.823 0.040 0.000 1.023 668 V HN 0.455 nan 8.190 nan 0.000 0.435 669 P HA 0.201 nan 4.420 nan 0.000 0.269 669 P C -0.610 176.688 177.300 -0.004 0.000 1.215 669 P CA 0.009 63.108 63.100 -0.002 0.000 0.780 669 P CB 0.421 32.115 31.700 -0.010 0.000 0.898 670 E N 0.733 120.929 120.200 -0.007 0.000 2.259 670 E HA 0.278 4.628 4.350 -0.000 0.000 0.281 670 E C -0.358 176.229 176.600 -0.023 0.000 1.027 670 E CA -0.141 56.253 56.400 -0.011 0.000 0.838 670 E CB 0.618 30.312 29.700 -0.008 0.000 1.066 670 E HN 0.316 nan 8.360 nan 0.000 0.401 671 T N 1.839 116.373 114.554 -0.033 0.000 2.724 671 T HA 0.328 4.678 4.350 -0.000 0.000 0.274 671 T C -0.616 174.050 174.700 -0.056 0.000 0.984 671 T CA -0.606 61.465 62.100 -0.047 0.000 1.024 671 T CB 1.027 69.859 68.868 -0.060 0.000 1.320 671 T HN 0.221 nan 8.240 nan 0.000 0.555 672 V N 3.568 123.442 119.914 -0.066 0.000 2.694 672 V HA 0.052 4.172 4.120 -0.000 0.000 0.306 672 V C 1.641 177.651 176.094 -0.139 0.000 1.054 672 V CA 0.624 62.876 62.300 -0.080 0.000 1.161 672 V CB 0.580 32.360 31.823 -0.072 0.000 0.916 672 V HN 1.056 nan 8.190 nan 0.000 0.490 673 D N 3.612 123.920 120.400 -0.154 0.000 2.154 673 D HA -0.268 4.372 4.640 -0.000 0.000 0.190 673 D C 1.760 177.631 176.300 -0.714 0.000 1.003 673 D CA 2.321 56.153 54.000 -0.281 0.000 0.849 673 D CB -0.825 39.915 40.800 -0.100 0.000 0.942 673 D HN 0.770 nan 8.370 nan 0.000 0.446 674 C N -0.788 118.077 119.300 -0.726 0.000 2.522 674 C HA 0.349 4.809 4.460 -0.000 0.000 0.271 674 C C 2.351 177.196 174.990 -0.242 0.000 1.425 674 C CA -0.530 57.992 59.018 -0.826 0.000 1.751 674 C CB -1.618 25.920 27.740 -0.337 0.000 1.775 674 C HN 0.338 nan 8.230 nan 0.000 0.557 675 L N 0.079 121.203 121.223 -0.165 0.000 2.616 675 L HA 0.130 4.470 4.340 -0.000 0.000 0.229 675 L C 2.699 179.506 176.870 -0.105 0.000 1.110 675 L CA 0.287 55.082 54.840 -0.076 0.000 0.884 675 L CB -0.607 41.390 42.059 -0.103 0.000 1.115 675 L HN 0.256 nan 8.230 nan 0.000 0.481 676 Q N 1.398 121.139 119.800 -0.098 0.000 2.135 676 Q HA -0.133 4.207 4.340 -0.000 0.000 0.204 676 Q C 2.160 178.160 176.000 0.000 0.000 0.981 676 Q CA 1.991 57.764 55.803 -0.050 0.000 0.856 676 Q CB -0.425 28.292 28.738 -0.036 0.000 0.902 676 Q HN 0.404 nan 8.270 nan 0.000 0.425 677 G N 0.278 109.131 108.800 0.087 0.000 2.475 677 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 677 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 677 G C 1.261 176.193 174.900 0.052 0.000 1.125 677 G CA 1.011 46.224 45.100 0.189 0.000 0.755 677 G HN 0.409 nan 8.290 nan 0.000 0.565 678 L N -0.377 120.667 121.223 -0.299 0.000 2.093 678 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 678 L C 2.778 179.568 176.870 -0.133 0.000 1.085 678 L CA 0.570 55.169 54.840 -0.401 0.000 0.755 678 L CB -0.226 41.506 42.059 -0.545 0.000 0.904 678 L HN 0.216 nan 8.230 nan 0.000 0.435 679 L N -1.117 120.057 121.223 -0.081 0.000 2.202 679 L HA -0.034 4.306 4.340 -0.000 0.000 0.205 679 L C 2.024 178.916 176.870 0.036 0.000 1.083 679 L CA 0.496 55.322 54.840 -0.025 0.000 0.790 679 L CB -0.540 41.507 42.059 -0.021 0.000 0.942 679 L HN 0.233 nan 8.230 nan 0.000 0.452 680 N N 0.079 118.824 118.700 0.075 0.000 2.381 680 N HA -0.143 4.597 4.740 -0.000 0.000 0.182 680 N C 1.701 177.330 175.510 0.198 0.000 1.025 680 N CA 0.760 53.914 53.050 0.172 0.000 0.888 680 N CB -0.275 38.332 38.487 0.200 0.000 0.965 680 N HN 0.082 nan 8.380 nan 0.000 0.438 681 V N 1.043 121.028 119.914 0.119 0.000 2.809 681 V HA -0.068 4.052 4.120 -0.000 0.000 0.256 681 V C 1.722 177.858 176.094 0.071 0.000 1.080 681 V CA 0.776 63.132 62.300 0.093 0.000 1.102 681 V CB -0.278 31.604 31.823 0.099 0.000 0.705 681 V HN 0.139 nan 8.190 nan 0.000 0.475 682 I N 1.243 121.845 120.570 0.054 0.000 2.202 682 I HA -0.071 4.099 4.170 -0.000 0.000 0.242 682 I C 0.026 176.156 176.117 0.022 0.000 1.091 682 I CA 1.513 62.817 61.300 0.007 0.000 1.368 682 I CB -2.835 35.145 38.000 -0.034 0.000 1.058 682 I HN 0.370 nan 8.210 nan 0.000 0.410 683 P HA -0.101 nan 4.420 nan 0.000 0.218 683 P C 2.159 179.506 177.300 0.078 0.000 1.149 683 P CA 0.960 64.097 63.100 0.062 0.000 0.817 683 P CB -0.006 31.729 31.700 0.059 0.000 0.785 684 L N -0.372 120.906 121.223 0.092 0.000 2.046 684 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 684 L C 2.391 179.297 176.870 0.060 0.000 1.077 684 L CA 1.977 56.867 54.840 0.083 0.000 0.747 684 L CB -1.612 40.516 42.059 0.114 0.000 0.896 684 L HN 0.120 nan 8.230 nan 0.000 0.432 685 Q N -0.509 119.315 119.800 0.041 0.000 2.061 685 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 685 Q C 2.363 178.414 176.000 0.085 0.000 0.984 685 Q CA 1.285 57.106 55.803 0.031 0.000 0.846 685 Q CB -0.154 28.581 28.738 -0.004 0.000 0.902 685 Q HN 0.453 nan 8.270 nan 0.000 0.421 686 L N 0.112 121.402 121.223 0.112 0.000 2.046 686 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 686 L C 2.330 179.402 176.870 0.336 0.000 1.077 686 L CA 0.958 55.952 54.840 0.257 0.000 0.747 686 L CB -0.410 41.801 42.059 0.253 0.000 0.896 686 L HN 0.250 nan 8.230 nan 0.000 0.432 687 I N -0.181 120.516 120.570 0.212 0.000 2.127 687 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 687 I C 2.862 179.061 176.117 0.136 0.000 1.075 687 I CA 1.759 63.163 61.300 0.173 0.000 1.334 687 I CB -0.391 37.666 38.000 0.094 0.000 1.040 687 I HN 0.377 nan 8.210 nan 0.000 0.405 688 S N 0.415 116.170 115.700 0.091 0.000 2.370 688 S HA -0.310 4.160 4.470 -0.000 0.000 0.226 688 S C 2.139 176.743 174.600 0.006 0.000 1.033 688 S CA 1.430 59.653 58.200 0.037 0.000 1.011 688 S CB -1.048 62.164 63.200 0.020 0.000 0.852 688 S HN 0.547 nan 8.310 nan 0.000 0.457 689 Y N 0.918 121.168 120.300 -0.083 0.000 2.114 689 Y HA -0.041 4.509 4.550 -0.000 0.000 0.284 689 Y C 1.994 177.735 175.900 -0.264 0.000 1.143 689 Y CA 1.343 59.303 58.100 -0.233 0.000 1.135 689 Y CB -0.796 37.483 38.460 -0.302 0.000 0.980 689 Y HN 0.308 nan 8.280 nan 0.000 0.499 690 W N 0.193 121.411 121.300 -0.136 0.000 2.436 690 W HA -0.086 4.574 4.660 0.000 0.000 0.284 690 W C 2.244 178.659 176.519 -0.172 0.000 1.225 690 W CA 0.856 58.082 57.345 -0.198 0.000 1.271 690 W CB -0.301 29.159 29.460 0.000 0.000 1.114 690 W HN 0.069 nan 8.180 nan 0.000 0.559 691 L N -0.052 121.225 121.223 0.090 0.000 2.042 691 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 691 L C 2.674 179.498 176.870 -0.077 0.000 1.076 691 L CA 1.375 56.226 54.840 0.019 0.000 0.749 691 L CB -1.243 40.824 42.059 0.013 0.000 0.893 691 L HN 0.013 nan 8.230 nan 0.000 0.432 692 A N -0.223 122.480 122.820 -0.195 0.000 1.865 692 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 692 A C 2.330 179.746 177.584 -0.280 0.000 1.191 692 A CA 2.027 53.889 52.037 -0.292 0.000 0.623 692 A CB -0.966 17.789 19.000 -0.409 0.000 0.826 692 A HN 0.180 nan 8.150 nan 0.000 0.444 693 V N 1.172 120.853 119.914 -0.387 0.000 2.287 693 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 693 V C 2.309 178.379 176.094 -0.040 0.000 1.053 693 V CA 2.192 64.336 62.300 -0.261 0.000 1.027 693 V CB -0.999 30.592 31.823 -0.386 0.000 0.646 693 V HN 0.586 nan 8.190 nan 0.000 0.447 694 N N 0.117 118.835 118.700 0.030 0.000 2.205 694 N HA -0.155 4.585 4.740 -0.000 0.000 0.186 694 N C 1.751 177.270 175.510 0.015 0.000 1.015 694 N CA 1.174 54.255 53.050 0.051 0.000 0.862 694 N CB -0.138 38.389 38.487 0.066 0.000 0.986 694 N HN 0.489 nan 8.380 nan 0.000 0.429 695 R N -0.127 120.362 120.500 -0.018 0.000 2.334 695 R HA 0.126 4.466 4.340 -0.000 0.000 0.220 695 R C 0.904 177.195 176.300 -0.015 0.000 0.917 695 R CA 0.233 56.326 56.100 -0.012 0.000 1.073 695 R CB 0.255 30.545 30.300 -0.017 0.000 1.056 695 R HN 0.120 nan 8.270 nan 0.000 0.506 696 G N 1.524 110.309 108.800 -0.024 0.000 2.198 696 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 696 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 696 G C 0.051 174.934 174.900 -0.029 0.000 1.025 696 G CA -0.048 45.044 45.100 -0.012 0.000 0.769 696 G HN 0.271 nan 8.290 nan 0.000 0.507 697 I N 0.442 120.954 120.570 -0.097 0.000 2.331 697 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 697 I C 0.317 176.341 176.117 -0.155 0.000 0.998 697 I CA -0.622 60.599 61.300 -0.133 0.000 1.267 697 I CB 1.381 39.199 38.000 -0.304 0.000 1.386 697 I HN 0.149 nan 8.210 nan 0.000 0.476 698 D N 5.459 125.823 120.400 -0.061 0.000 2.359 698 D HA 0.084 4.724 4.640 -0.000 0.000 0.250 698 D C 1.199 177.446 176.300 -0.089 0.000 1.264 698 D CA -0.334 53.652 54.000 -0.023 0.000 0.911 698 D CB 1.037 41.894 40.800 0.094 0.000 1.056 698 D HN 0.408 nan 8.370 nan 0.000 0.499 699 V N 0.565 120.328 119.914 -0.252 0.000 3.241 699 V HA 0.013 4.133 4.120 -0.000 0.000 0.269 699 V C 0.351 176.440 176.094 -0.009 0.000 1.151 699 V CA 0.808 63.001 62.300 -0.178 0.000 1.158 699 V CB -0.513 31.180 31.823 -0.216 0.000 0.764 699 V HN 0.353 nan 8.190 nan 0.000 0.508 700 D N 0.000 120.456 120.400 0.093 0.000 6.856 700 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 700 D CA 0.000 54.102 54.000 0.170 0.000 0.868 700 D CB 0.000 41.003 40.800 0.339 0.000 0.688 700 D HN 0.000 nan 8.370 nan 0.000 0.683