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 1uwj_1_A DATA FIRST_RESID 447 DATA SEQUENCE DDWEIPDGQI TVGQRIGSGS FGTVYKGKWH GDVAVKMLNV TAPTPQQLQA DATA SEQUENCE FKNEVGVLRK TRHVNILLFM GYSTKPQLAI VTQWCEGSSL YHHLHIIETK DATA SEQUENCE FEMIKLIDIA RQTAQGMDYL HAKSIIHRDL KSNNIFLHED LTVKIGDFGL DATA SEQUENCE ATEKSXXXXX XXXXXXXGSI LWMAPEVIRM QDKNPYSFQS DVYAFGIVLY DATA SEQUENCE ELMTGQLPYS NINNRDQIIF MVGRGYLSPD LSKVRSNCPK AMKRLMAECL DATA SEQUENCE KKKRDERPLF PQILASIELL ARSLPK 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 447 D HA 0.000 nan 4.640 nan 0.000 0.175 447 D C 0.000 176.126 176.300 -0.289 0.000 2.045 447 D CA 0.000 53.849 54.000 -0.251 0.000 0.868 447 D CB 0.000 40.516 40.800 -0.474 0.000 0.688 448 D N -0.691 119.437 120.400 -0.452 0.000 2.879 448 D HA 0.398 5.038 4.640 0.001 0.000 0.236 448 D C -0.910 175.122 176.300 -0.446 0.000 1.171 448 D CA -0.402 53.430 54.000 -0.280 0.000 0.868 448 D CB 1.006 41.761 40.800 -0.075 0.000 1.598 448 D HN 0.379 nan 8.370 nan 0.000 0.497 449 W N 1.841 123.168 121.300 0.045 0.000 2.937 449 W HA 0.304 4.965 4.660 0.000 0.000 0.435 449 W C 0.599 176.815 176.519 -0.504 0.000 0.912 449 W CA -0.697 56.583 57.345 -0.108 0.000 2.209 449 W CB 0.066 29.527 29.460 0.002 0.000 1.144 449 W HN 0.238 nan 8.180 nan 0.000 0.762 450 E N 1.509 121.430 120.200 -0.466 0.000 2.289 450 E HA 0.297 4.647 4.350 0.001 0.000 0.278 450 E C -0.310 176.059 176.600 -0.384 0.000 1.032 450 E CA -0.358 55.544 56.400 -0.830 0.000 0.854 450 E CB 0.760 30.173 29.700 -0.478 0.000 1.046 450 E HN 0.105 nan 8.360 nan 0.000 0.409 451 I N 6.884 127.218 120.570 -0.394 0.000 2.307 451 I HA 0.245 4.416 4.170 0.001 0.000 0.289 451 I C -2.112 173.918 176.117 -0.144 0.000 1.021 451 I CA -2.429 58.712 61.300 -0.264 0.000 1.224 451 I CB 1.115 38.796 38.000 -0.533 0.000 1.376 451 I HN 0.352 nan 8.210 nan 0.000 0.470 452 P HA -0.074 nan 4.420 nan 0.000 0.263 452 P C -0.415 176.877 177.300 -0.012 0.000 1.175 452 P CA 0.206 63.298 63.100 -0.012 0.000 0.761 452 P CB 0.452 32.167 31.700 0.024 0.000 0.794 453 D N 1.531 121.925 120.400 -0.011 0.000 2.362 453 D HA 0.323 4.963 4.640 0.001 0.000 0.238 453 D C 1.320 177.623 176.300 0.004 0.000 1.212 453 D CA 1.541 55.534 54.000 -0.011 0.000 0.902 453 D CB 0.031 40.826 40.800 -0.008 0.000 1.180 453 D HN 0.606 nan 8.370 nan 0.000 0.445 454 G N 0.376 109.177 108.800 0.001 0.000 2.147 454 G HA2 -0.299 3.662 3.960 0.001 0.000 0.244 454 G HA3 -0.299 3.662 3.960 0.001 0.000 0.244 454 G C 0.685 175.602 174.900 0.029 0.000 1.005 454 G CA 0.686 45.791 45.100 0.009 0.000 0.713 454 G HN 0.525 nan 8.290 nan 0.000 0.515 455 Q N -0.882 118.948 119.800 0.050 0.000 2.619 455 Q HA 0.284 4.625 4.340 0.001 0.000 0.230 455 Q C 1.700 177.805 176.000 0.174 0.000 0.871 455 Q CA 0.442 56.325 55.803 0.133 0.000 0.934 455 Q CB 0.369 29.252 28.738 0.241 0.000 1.183 455 Q HN 0.838 nan 8.270 nan 0.000 0.631 456 I N 2.280 122.904 120.570 0.091 0.000 2.460 456 I HA 0.127 4.297 4.170 0.001 0.000 0.297 456 I C -0.528 175.610 176.117 0.035 0.000 1.139 456 I CA -0.077 61.267 61.300 0.074 0.000 1.340 456 I CB 0.034 37.980 38.000 -0.090 0.000 1.444 456 I HN -0.084 nan 8.210 nan 0.000 0.557 457 T N 5.201 119.780 114.554 0.042 0.000 3.121 457 T HA 0.123 4.474 4.350 0.001 0.000 0.256 457 T C 0.636 175.312 174.700 -0.040 0.000 0.942 457 T CA -0.489 61.604 62.100 -0.011 0.000 1.158 457 T CB -0.724 68.130 68.868 -0.022 0.000 0.963 457 T HN 0.454 nan 8.240 nan 0.000 0.660 458 V N 3.985 123.864 119.914 -0.058 0.000 2.536 458 V HA 0.122 4.243 4.120 0.001 0.000 0.287 458 V C 1.516 177.513 176.094 -0.162 0.000 0.979 458 V CA 0.324 62.562 62.300 -0.104 0.000 1.161 458 V CB -0.942 30.789 31.823 -0.154 0.000 0.915 458 V HN 0.957 nan 8.190 nan 0.000 0.467 459 G N 4.545 113.260 108.800 -0.141 0.000 2.624 459 G HA2 0.318 4.278 3.960 0.001 0.000 0.217 459 G HA3 0.318 4.278 3.960 0.001 0.000 0.217 459 G C 0.174 174.961 174.900 -0.190 0.000 1.506 459 G CA -0.131 44.877 45.100 -0.154 0.000 1.072 459 G HN 0.827 nan 8.290 nan 0.000 0.568 460 Q N -1.005 118.718 119.800 -0.129 0.000 2.544 460 Q HA 0.376 4.716 4.340 0.001 0.000 0.194 460 Q C 0.284 176.326 176.000 0.070 0.000 1.104 460 Q CA -0.530 55.230 55.803 -0.073 0.000 1.131 460 Q CB 0.690 29.405 28.738 -0.039 0.000 1.210 460 Q HN 0.464 nan 8.270 nan 0.000 0.639 461 R N -0.062 120.539 120.500 0.169 0.000 2.457 461 R HA 0.263 4.604 4.340 0.001 0.000 0.284 461 R C 0.183 176.613 176.300 0.216 0.000 1.024 461 R CA -0.392 55.919 56.100 0.353 0.000 1.025 461 R CB 0.702 31.199 30.300 0.328 0.000 1.063 461 R HN 0.814 nan 8.270 nan 0.000 0.493 462 I N 0.815 121.508 120.570 0.205 0.000 3.971 462 I HA 0.347 4.518 4.170 0.001 0.000 0.303 462 I C 0.754 176.959 176.117 0.146 0.000 1.233 462 I CA 0.690 62.112 61.300 0.204 0.000 1.346 462 I CB 0.704 38.878 38.000 0.290 0.000 1.273 462 I HN 0.810 nan 8.210 nan 0.000 0.448 463 G N 0.302 109.151 108.800 0.082 0.000 2.466 463 G HA2 0.519 4.480 3.960 0.001 0.000 0.291 463 G HA3 0.519 4.480 3.960 0.001 0.000 0.291 463 G C -1.524 173.369 174.900 -0.011 0.000 1.460 463 G CA -0.066 45.069 45.100 0.057 0.000 0.791 463 G HN 0.111 nan 8.290 nan 0.000 0.505 464 S N -1.310 114.391 115.700 0.002 0.000 2.560 464 S HA 0.890 5.361 4.470 0.001 0.000 0.283 464 S C -0.160 174.440 174.600 0.001 0.000 1.141 464 S CA -0.041 58.141 58.200 -0.030 0.000 0.902 464 S CB 1.453 64.619 63.200 -0.055 0.000 1.104 464 S HN 2.302 nan 8.310 nan 0.000 0.454 465 G N 0.687 109.487 108.800 -0.001 0.000 2.731 465 G HA2 0.598 4.558 3.960 0.001 0.000 0.309 465 G HA3 0.598 4.558 3.960 0.001 0.000 0.309 465 G C 0.458 175.346 174.900 -0.020 0.000 1.273 465 G CA -0.035 45.072 45.100 0.012 0.000 0.798 465 G HN 0.796 nan 8.290 nan 0.000 0.509 466 S N -0.425 115.263 115.700 -0.021 0.000 2.407 466 S HA -0.205 4.266 4.470 0.001 0.000 0.244 466 S C 0.910 175.248 174.600 -0.437 0.000 1.077 466 S CA 2.348 60.425 58.200 -0.206 0.000 1.159 466 S CB -0.401 62.778 63.200 -0.034 0.000 1.045 466 S HN 0.401 nan 8.310 nan 0.000 0.438 467 F N 1.304 121.251 119.950 -0.006 0.000 2.831 467 F HA 0.628 5.156 4.527 0.002 0.000 0.355 467 F C 0.741 176.528 175.800 -0.023 0.000 1.341 467 F CA -0.197 57.796 58.000 -0.012 0.000 1.201 467 F CB 0.869 39.866 39.000 -0.006 0.000 1.058 467 F HN 0.328 nan 8.300 nan 0.000 0.514 468 G N -0.462 108.378 108.800 0.066 0.000 2.328 468 G HA2 0.448 4.409 3.960 0.001 0.000 0.299 468 G HA3 0.448 4.409 3.960 0.001 0.000 0.299 468 G C -1.477 173.385 174.900 -0.063 0.000 1.435 468 G CA -0.818 44.288 45.100 0.011 0.000 0.865 468 G HN -0.062 nan 8.290 nan 0.000 0.601 469 T N -0.218 114.250 114.554 -0.142 0.000 3.071 469 T HA 0.559 4.910 4.350 0.001 0.000 0.311 469 T C -0.783 173.699 174.700 -0.363 0.000 1.042 469 T CA -0.490 61.434 62.100 -0.293 0.000 1.028 469 T CB 1.966 70.547 68.868 -0.478 0.000 1.068 469 T HN 0.755 nan 8.240 nan 0.000 0.451 470 V N 3.869 123.620 119.914 -0.272 0.000 2.394 470 V HA 0.458 4.579 4.120 0.001 0.000 0.282 470 V C -1.155 174.878 176.094 -0.102 0.000 1.031 470 V CA -0.619 61.600 62.300 -0.134 0.000 0.881 470 V CB 0.833 32.664 31.823 0.013 0.000 0.982 470 V HN 0.884 nan 8.190 nan 0.000 0.451 471 Y N 3.895 124.230 120.300 0.058 0.000 2.338 471 Y HA 0.354 4.904 4.550 0.001 0.000 0.328 471 Y C 0.517 176.405 175.900 -0.020 0.000 0.965 471 Y CA -0.918 57.193 58.100 0.019 0.000 1.208 471 Y CB 1.562 40.019 38.460 -0.005 0.000 1.132 471 Y HN 0.514 nan 8.280 nan 0.000 0.469 472 K N 3.282 123.714 120.400 0.054 0.000 2.361 472 K HA 0.191 4.511 4.320 0.001 0.000 0.283 472 K C 0.265 176.734 176.600 -0.218 0.000 1.078 472 K CA 0.189 56.285 56.287 -0.318 0.000 1.041 472 K CB 0.017 31.994 32.500 -0.871 0.000 0.932 472 K HN 0.872 nan 8.250 nan 0.000 0.462 473 G N 3.135 111.861 108.800 -0.124 0.000 2.940 473 G HA2 0.419 4.380 3.960 0.001 0.000 0.164 473 G HA3 0.419 4.380 3.960 0.001 0.000 0.164 473 G C -0.974 173.885 174.900 -0.069 0.000 1.326 473 G CA -0.427 44.629 45.100 -0.074 0.000 1.020 473 G HN 0.445 nan 8.290 nan 0.000 0.586 474 K N -1.020 119.385 120.400 0.009 0.000 2.535 474 K HA 0.327 4.648 4.320 0.001 0.000 0.251 474 K C -2.428 174.277 176.600 0.175 0.000 0.942 474 K CA -0.404 55.908 56.287 0.042 0.000 0.798 474 K CB 2.677 35.168 32.500 -0.015 0.000 1.267 474 K HN 0.578 nan 8.250 nan 0.000 0.434 475 W N 4.338 125.612 121.300 -0.044 0.000 2.558 475 W HA 0.205 4.865 4.660 0.000 0.000 0.292 475 W C -0.040 176.512 176.519 0.054 0.000 1.060 475 W CA -0.164 57.160 57.345 -0.034 0.000 1.083 475 W CB -0.232 29.251 29.460 0.039 0.000 0.910 475 W HN 0.849 nan 8.180 nan 0.000 0.288 476 H N 1.263 120.147 119.070 -0.311 0.000 3.366 476 H HA -0.185 4.372 4.556 0.001 0.000 0.233 476 H C 0.626 175.861 175.328 -0.156 0.000 1.102 476 H CA 2.372 58.211 56.048 -0.349 0.000 1.184 476 H CB -1.236 28.134 29.762 -0.652 0.000 1.216 476 H HN 0.997 nan 8.280 nan 0.000 0.317 477 G N -0.538 108.274 108.800 0.019 0.000 2.350 477 G HA2 0.080 4.041 3.960 0.001 0.000 0.304 477 G HA3 0.080 4.041 3.960 0.001 0.000 0.304 477 G C -1.440 173.507 174.900 0.080 0.000 1.421 477 G CA -0.406 44.722 45.100 0.048 0.000 0.934 477 G HN 0.067 nan 8.290 nan 0.000 0.632 478 D N 0.106 120.548 120.400 0.070 0.000 2.525 478 D HA 0.347 4.988 4.640 0.001 0.000 0.235 478 D C 0.690 177.089 176.300 0.166 0.000 1.137 478 D CA 1.448 55.475 54.000 0.044 0.000 0.868 478 D CB 1.439 42.270 40.800 0.051 0.000 1.180 478 D HN 1.138 nan 8.370 nan 0.000 0.465 479 V N -1.353 118.644 119.914 0.138 0.000 3.120 479 V HA 0.775 4.896 4.120 0.001 0.000 0.303 479 V C -0.887 175.342 176.094 0.226 0.000 1.238 479 V CA -1.174 61.262 62.300 0.227 0.000 1.008 479 V CB 1.722 33.674 31.823 0.215 0.000 1.064 479 V HN 0.534 nan 8.190 nan 0.000 0.434 480 A N 2.324 125.315 122.820 0.284 0.000 2.292 480 A HA 0.870 5.191 4.320 0.001 0.000 0.319 480 A C -0.542 177.124 177.584 0.137 0.000 1.206 480 A CA -0.666 51.546 52.037 0.292 0.000 0.835 480 A CB 1.323 20.497 19.000 0.290 0.000 1.164 480 A HN 1.483 nan 8.150 nan 0.000 0.505 481 V N 3.208 123.197 119.914 0.126 0.000 2.409 481 V HA 0.341 4.462 4.120 0.001 0.000 0.291 481 V C 0.104 176.241 176.094 0.072 0.000 1.020 481 V CA -0.625 61.728 62.300 0.089 0.000 0.848 481 V CB 1.570 33.451 31.823 0.098 0.000 0.990 481 V HN 0.901 nan 8.190 nan 0.000 0.430 482 K N 5.854 126.281 120.400 0.046 0.000 2.264 482 K HA 0.497 4.818 4.320 0.001 0.000 0.277 482 K C -0.581 176.029 176.600 0.017 0.000 1.067 482 K CA -0.602 55.690 56.287 0.009 0.000 0.900 482 K CB 0.609 33.118 32.500 0.014 0.000 1.124 482 K HN 0.501 nan 8.250 nan 0.000 0.469 483 M N 5.853 125.428 119.600 -0.041 0.000 2.188 483 M HA 0.182 4.662 4.480 0.001 0.000 0.357 483 M C 0.603 176.877 176.300 -0.044 0.000 1.204 483 M CA -0.169 55.114 55.300 -0.029 0.000 1.095 483 M CB 1.147 33.739 32.600 -0.015 0.000 1.604 483 M HN 0.669 nan 8.290 nan 0.000 0.464 484 L N 2.187 123.384 121.223 -0.044 0.000 2.327 484 L HA 0.064 4.404 4.340 0.001 0.000 0.192 484 L C 1.506 178.355 176.870 -0.035 0.000 1.158 484 L CA 0.241 55.065 54.840 -0.026 0.000 0.813 484 L CB -0.405 41.634 42.059 -0.034 0.000 1.021 484 L HN 0.718 nan 8.230 nan 0.000 0.481 485 N N 0.475 119.137 118.700 -0.063 0.000 2.285 485 N HA 0.174 4.914 4.740 0.001 0.000 0.262 485 N C -0.032 175.458 175.510 -0.034 0.000 1.299 485 N CA 0.351 53.372 53.050 -0.049 0.000 0.930 485 N CB 1.362 39.811 38.487 -0.063 0.000 1.157 485 N HN 0.151 nan 8.380 nan 0.000 0.532 486 V N -5.088 114.809 119.914 -0.028 0.000 6.185 486 V HA 0.180 4.301 4.120 0.001 0.000 0.073 486 V C 2.080 178.164 176.094 -0.016 0.000 0.962 486 V CA 0.570 62.861 62.300 -0.015 0.000 1.197 486 V CB -0.687 31.127 31.823 -0.014 0.000 2.307 486 V HN 0.795 nan 8.190 nan 0.000 0.411 487 T N -0.028 114.517 114.554 -0.015 0.000 2.731 487 T HA -0.099 4.252 4.350 0.001 0.000 0.259 487 T C 0.675 175.367 174.700 -0.014 0.000 1.054 487 T CA 3.164 65.256 62.100 -0.013 0.000 1.158 487 T CB -0.860 67.999 68.868 -0.015 0.000 0.847 487 T HN 2.563 nan 8.240 nan 0.000 0.470 488 A N 0.172 122.981 122.820 -0.018 0.000 2.569 488 A HA 0.625 4.946 4.320 0.001 0.000 0.292 488 A C -3.375 174.195 177.584 -0.024 0.000 1.032 488 A CA -1.572 50.454 52.037 -0.019 0.000 0.669 488 A CB 0.477 19.469 19.000 -0.013 0.000 1.290 488 A HN 0.207 nan 8.150 nan 0.000 0.422 489 P HA 0.487 nan 4.420 nan 0.000 0.286 489 P C -0.277 177.015 177.300 -0.013 0.000 1.269 489 P CA 0.209 63.289 63.100 -0.033 0.000 0.787 489 P CB 1.308 32.978 31.700 -0.051 0.000 0.920 490 T N 4.996 119.548 114.554 -0.003 0.000 2.899 490 T HA 0.226 4.576 4.350 0.001 0.000 0.284 490 T C -1.165 173.546 174.700 0.018 0.000 1.004 490 T CA -1.407 60.699 62.100 0.010 0.000 1.043 490 T CB 0.634 69.515 68.868 0.021 0.000 1.013 490 T HN 0.321 nan 8.240 nan 0.000 0.518 491 P HA -0.129 nan 4.420 nan 0.000 0.215 491 P C 1.235 178.552 177.300 0.028 0.000 1.157 491 P CA 1.217 64.330 63.100 0.021 0.000 0.863 491 P CB 0.273 31.983 31.700 0.017 0.000 0.787 492 Q N 0.233 120.052 119.800 0.032 0.000 2.084 492 Q HA -0.161 4.180 4.340 0.001 0.000 0.202 492 Q C 2.444 178.472 176.000 0.047 0.000 0.978 492 Q CA 1.435 57.260 55.803 0.037 0.000 0.844 492 Q CB -0.743 28.023 28.738 0.047 0.000 0.898 492 Q HN 0.494 nan 8.270 nan 0.000 0.426 493 Q N 0.341 120.177 119.800 0.060 0.000 2.002 493 Q HA -0.175 4.165 4.340 0.001 0.000 0.204 493 Q C 2.241 178.283 176.000 0.071 0.000 0.988 493 Q CA 1.252 57.099 55.803 0.073 0.000 0.843 493 Q CB -0.327 28.447 28.738 0.060 0.000 0.908 493 Q HN 0.209 nan 8.270 nan 0.000 0.420 494 L N 1.166 122.422 121.223 0.055 0.000 2.051 494 L HA -0.305 4.035 4.340 0.001 0.000 0.214 494 L C 2.402 179.336 176.870 0.106 0.000 1.076 494 L CA 2.200 57.088 54.840 0.081 0.000 0.758 494 L CB -0.581 41.509 42.059 0.052 0.000 0.890 494 L HN 0.222 nan 8.230 nan 0.000 0.433 495 Q N -0.513 119.321 119.800 0.056 0.000 2.181 495 Q HA -0.160 4.181 4.340 0.001 0.000 0.205 495 Q C 2.081 178.091 176.000 0.016 0.000 0.980 495 Q CA 1.992 57.811 55.803 0.026 0.000 0.862 495 Q CB -0.388 28.355 28.738 0.008 0.000 0.905 495 Q HN 0.638 nan 8.270 nan 0.000 0.429 496 A N -0.093 122.748 122.820 0.035 0.000 1.845 496 A HA -0.166 4.154 4.320 0.001 0.000 0.215 496 A C 1.973 179.579 177.584 0.036 0.000 1.195 496 A CA 1.447 53.492 52.037 0.014 0.000 0.616 496 A CB -1.222 17.792 19.000 0.024 0.000 0.832 496 A HN 0.592 nan 8.150 nan 0.000 0.443 497 F N 1.324 121.234 119.950 -0.066 0.000 2.087 497 F HA -0.233 4.295 4.527 0.002 0.000 0.299 497 F C 1.966 177.692 175.800 -0.123 0.000 1.100 497 F CA 2.314 60.267 58.000 -0.079 0.000 1.226 497 F CB -0.314 38.654 39.000 -0.054 0.000 0.983 497 F HN 0.196 nan 8.300 nan 0.000 0.479 498 K N -0.024 120.272 120.400 -0.173 0.000 2.519 498 K HA -0.136 4.184 4.320 0.001 0.000 0.196 498 K C 1.359 177.779 176.600 -0.300 0.000 1.041 498 K CA 1.008 57.106 56.287 -0.314 0.000 0.954 498 K CB -0.270 32.151 32.500 -0.131 0.000 0.774 498 K HN 0.419 nan 8.250 nan 0.000 0.480 499 N N 0.845 119.400 118.700 -0.241 0.000 2.511 499 N HA -0.097 4.643 4.740 0.001 0.000 0.190 499 N C 1.467 176.819 175.510 -0.263 0.000 1.037 499 N CA 0.475 53.395 53.050 -0.217 0.000 0.895 499 N CB -0.053 38.343 38.487 -0.151 0.000 1.149 499 N HN 0.199 nan 8.380 nan 0.000 0.437 500 E N 1.157 121.212 120.200 -0.242 0.000 2.393 500 E HA -0.101 4.249 4.350 0.001 0.000 0.201 500 E C 1.118 177.498 176.600 -0.367 0.000 1.025 500 E CA 0.566 56.819 56.400 -0.246 0.000 0.856 500 E CB 0.328 29.938 29.700 -0.150 0.000 0.771 500 E HN 0.051 nan 8.360 nan 0.000 0.526 501 V N -0.960 118.664 119.914 -0.483 0.000 2.599 501 V HA 0.054 4.174 4.120 0.001 0.000 0.237 501 V C 2.267 178.003 176.094 -0.596 0.000 1.081 501 V CA 1.213 63.113 62.300 -0.667 0.000 1.107 501 V CB -0.417 30.940 31.823 -0.777 0.000 0.808 501 V HN 0.402 nan 8.190 nan 0.000 0.486 502 G N 0.005 108.546 108.800 -0.431 0.000 2.485 502 G HA2 -0.190 3.770 3.960 0.001 0.000 0.221 502 G HA3 -0.190 3.770 3.960 0.001 0.000 0.221 502 G C 1.502 176.242 174.900 -0.266 0.000 1.115 502 G CA 1.472 46.393 45.100 -0.299 0.000 0.751 502 G HN 0.374 nan 8.290 nan 0.000 0.567 503 V N -0.072 119.669 119.914 -0.289 0.000 2.878 503 V HA 0.160 4.280 4.120 0.001 0.000 0.250 503 V C 2.607 178.538 176.094 -0.272 0.000 1.075 503 V CA 0.543 62.700 62.300 -0.237 0.000 1.096 503 V CB 0.175 31.870 31.823 -0.212 0.000 0.724 503 V HN 0.329 nan 8.190 nan 0.000 0.467 504 L N 0.528 121.500 121.223 -0.417 0.000 2.068 504 L HA -0.098 4.243 4.340 0.001 0.000 0.204 504 L C 2.759 179.347 176.870 -0.470 0.000 1.076 504 L CA 1.455 56.009 54.840 -0.476 0.000 0.753 504 L CB -0.277 41.335 42.059 -0.745 0.000 0.910 504 L HN 0.378 nan 8.230 nan 0.000 0.439 505 R N -0.172 119.937 120.500 -0.651 0.000 2.293 505 R HA -0.186 4.154 4.340 0.001 0.000 0.219 505 R C 1.902 178.107 176.300 -0.158 0.000 1.091 505 R CA 1.148 57.019 56.100 -0.382 0.000 1.004 505 R CB -0.412 29.699 30.300 -0.315 0.000 0.865 505 R HN 0.204 nan 8.270 nan 0.000 0.469 506 K N 1.424 121.736 120.400 -0.147 0.000 2.361 506 K HA -0.003 4.317 4.320 0.001 0.000 0.196 506 K C -0.135 176.469 176.600 0.007 0.000 1.039 506 K CA 0.870 57.121 56.287 -0.061 0.000 1.001 506 K CB 0.395 32.843 32.500 -0.087 0.000 0.795 506 K HN 0.377 nan 8.250 nan 0.000 0.495 507 T N -1.475 113.091 114.554 0.021 0.000 2.928 507 T HA 0.430 4.781 4.350 0.001 0.000 0.284 507 T C -0.365 174.417 174.700 0.136 0.000 1.008 507 T CA -0.858 61.360 62.100 0.197 0.000 1.057 507 T CB 1.753 70.716 68.868 0.158 0.000 1.018 507 T HN 0.121 nan 8.240 nan 0.000 0.493 508 R N 1.405 121.992 120.500 0.146 0.000 3.189 508 R HA 0.202 4.543 4.340 0.001 0.000 0.222 508 R C -1.542 174.632 176.300 -0.210 0.000 1.735 508 R CA -0.381 55.708 56.100 -0.019 0.000 1.129 508 R CB 0.122 30.443 30.300 0.036 0.000 1.549 508 R HN 0.997 nan 8.270 nan 0.000 0.525 509 H N 1.256 120.076 119.070 -0.416 0.000 3.046 509 H HA 0.112 4.668 4.556 0.001 0.000 0.363 509 H C 0.717 175.875 175.328 -0.283 0.000 1.203 509 H CA -0.442 55.289 56.048 -0.528 0.000 1.169 509 H CB 2.290 31.424 29.762 -1.045 0.000 1.851 509 H HN 0.172 nan 8.280 nan 0.000 0.546 510 V N 1.668 121.170 119.914 -0.687 0.000 3.186 510 V HA -0.092 4.028 4.120 0.001 0.000 0.270 510 V C 0.100 175.876 176.094 -0.530 0.000 1.149 510 V CA 2.160 64.149 62.300 -0.517 0.000 1.160 510 V CB -0.633 30.979 31.823 -0.353 0.000 0.758 510 V HN 0.609 nan 8.190 nan 0.000 0.516 511 N N -0.018 118.225 118.700 -0.761 0.000 2.187 511 N HA 0.469 5.209 4.740 0.001 0.000 0.212 511 N C -0.267 175.130 175.510 -0.189 0.000 1.152 511 N CA -0.034 52.792 53.050 -0.373 0.000 0.872 511 N CB 0.635 38.939 38.487 -0.304 0.000 1.025 511 N HN 0.504 nan 8.380 nan 0.000 0.514 512 I N 0.939 121.401 120.570 -0.181 0.000 2.465 512 I HA 0.218 4.389 4.170 0.001 0.000 0.291 512 I C -0.543 175.542 176.117 -0.053 0.000 1.014 512 I CA -1.278 59.992 61.300 -0.051 0.000 1.093 512 I CB 1.977 39.984 38.000 0.012 0.000 1.267 512 I HN -0.096 nan 8.210 nan 0.000 0.431 513 L N 6.705 127.928 121.223 -0.000 0.000 2.737 513 L HA -0.070 4.270 4.340 0.001 0.000 0.279 513 L C -0.144 176.701 176.870 -0.042 0.000 1.200 513 L CA 0.403 55.225 54.840 -0.029 0.000 0.952 513 L CB -0.082 41.964 42.059 -0.021 0.000 1.240 513 L HN 0.420 nan 8.230 nan 0.000 0.486 514 L N 6.369 127.553 121.223 -0.066 0.000 2.490 514 L HA 0.126 4.466 4.340 0.001 0.000 0.274 514 L C -0.588 176.292 176.870 0.018 0.000 1.201 514 L CA 0.613 55.429 54.840 -0.039 0.000 0.869 514 L CB 0.120 42.140 42.059 -0.065 0.000 1.123 514 L HN 0.548 nan 8.230 nan 0.000 0.484 515 F N 6.351 126.211 119.950 -0.150 0.000 2.385 515 F HA 0.320 4.848 4.527 0.001 0.000 0.360 515 F C 0.763 176.460 175.800 -0.171 0.000 1.122 515 F CA -0.718 57.182 58.000 -0.166 0.000 1.090 515 F CB 0.996 39.864 39.000 -0.221 0.000 1.150 515 F HN 0.560 nan 8.300 nan 0.000 0.472 516 M N 3.915 123.176 119.600 -0.564 0.000 2.248 516 M HA 0.320 4.800 4.480 0.001 0.000 0.265 516 M C 0.954 176.827 176.300 -0.711 0.000 1.079 516 M CA 0.987 56.044 55.300 -0.405 0.000 1.150 516 M CB -0.763 31.797 32.600 -0.066 0.000 1.366 516 M HN 0.707 nan 8.290 nan 0.000 0.433 517 G N -0.587 107.487 108.800 -1.210 0.000 2.313 517 G HA2 0.381 4.342 3.960 0.001 0.000 0.296 517 G HA3 0.381 4.342 3.960 0.001 0.000 0.296 517 G C -1.979 172.649 174.900 -0.453 0.000 1.356 517 G CA -0.748 43.805 45.100 -0.910 0.000 0.833 517 G HN 0.311 nan 8.290 nan 0.000 0.552 518 Y N -1.589 118.677 120.300 -0.056 0.000 2.753 518 Y HA 0.891 5.441 4.550 0.001 0.000 0.324 518 Y C 0.074 176.036 175.900 0.103 0.000 1.147 518 Y CA -1.287 56.914 58.100 0.169 0.000 1.173 518 Y CB 1.951 40.615 38.460 0.340 0.000 1.361 518 Y HN 1.081 nan 8.280 nan 0.000 0.545 519 S N -0.157 115.822 115.700 0.465 0.000 2.614 519 S HA 0.208 4.678 4.470 0.001 0.000 0.259 519 S C 0.164 174.900 174.600 0.227 0.000 1.118 519 S CA -0.062 58.255 58.200 0.194 0.000 1.065 519 S CB 0.278 63.481 63.200 0.006 0.000 1.121 519 S HN 1.142 nan 8.310 nan 0.000 0.458 520 T N 1.789 116.503 114.554 0.267 0.000 2.857 520 T HA 0.076 4.426 4.350 0.001 0.000 0.266 520 T C 0.944 175.660 174.700 0.026 0.000 1.048 520 T CA 0.522 62.703 62.100 0.136 0.000 1.139 520 T CB -0.302 68.684 68.868 0.196 0.000 0.874 520 T HN 0.538 nan 8.240 nan 0.000 0.455 521 K N 1.773 122.193 120.400 0.034 0.000 2.256 521 K HA 0.068 4.388 4.320 0.001 0.000 0.255 521 K C -2.304 174.287 176.600 -0.015 0.000 1.012 521 K CA -1.374 54.916 56.287 0.005 0.000 0.841 521 K CB -1.255 31.245 32.500 -0.000 0.000 1.025 521 K HN 0.068 nan 8.250 nan 0.000 0.527 522 P HA -0.224 nan 4.420 nan 0.000 0.061 522 P C -0.958 176.326 177.300 -0.026 0.000 0.594 522 P CA 1.119 64.209 63.100 -0.017 0.000 1.066 522 P CB -0.596 31.097 31.700 -0.012 0.000 1.777 523 Q N -1.791 117.980 119.800 -0.048 0.000 3.236 523 Q HA -0.166 4.174 4.340 0.001 0.000 0.025 523 Q C -0.185 175.729 176.000 -0.144 0.000 1.711 523 Q CA 0.263 56.018 55.803 -0.080 0.000 0.240 523 Q CB -0.985 27.730 28.738 -0.038 0.000 0.585 523 Q HN 0.314 nan 8.270 nan 0.000 0.322 524 L N 1.010 122.062 121.223 -0.286 0.000 2.453 524 L HA 0.561 4.901 4.340 0.001 0.000 0.272 524 L C 0.436 177.118 176.870 -0.313 0.000 1.182 524 L CA 0.363 54.841 54.840 -0.603 0.000 0.858 524 L CB 0.276 41.653 42.059 -1.138 0.000 1.120 524 L HN 0.689 nan 8.230 nan 0.000 0.474 525 A N 5.110 127.876 122.820 -0.090 0.000 2.488 525 A HA 0.769 5.090 4.320 0.001 0.000 0.298 525 A C -0.909 176.865 177.584 0.317 0.000 1.044 525 A CA -0.480 51.620 52.037 0.106 0.000 0.693 525 A CB 1.231 20.259 19.000 0.047 0.000 1.272 525 A HN 0.613 nan 8.150 nan 0.000 0.402 526 I N 2.543 123.278 120.570 0.275 0.000 2.382 526 I HA 0.378 4.549 4.170 0.001 0.000 0.286 526 I C -0.714 175.482 176.117 0.132 0.000 1.002 526 I CA -0.916 60.564 61.300 0.300 0.000 1.135 526 I CB 1.819 39.997 38.000 0.297 0.000 1.288 526 I HN 0.312 nan 8.210 nan 0.000 0.448 527 V N 5.217 125.141 119.914 0.017 0.000 2.370 527 V HA 0.462 4.583 4.120 0.001 0.000 0.279 527 V C 0.361 176.404 176.094 -0.086 0.000 1.029 527 V CA -0.297 61.959 62.300 -0.073 0.000 0.870 527 V CB 1.490 33.176 31.823 -0.227 0.000 0.984 527 V HN 0.873 nan 8.190 nan 0.000 0.451 528 T N 1.720 116.271 114.554 -0.005 0.000 2.907 528 T HA 0.589 4.940 4.350 0.001 0.000 0.292 528 T C -0.393 174.326 174.700 0.032 0.000 1.043 528 T CA -0.929 61.167 62.100 -0.007 0.000 1.003 528 T CB 1.734 70.591 68.868 -0.019 0.000 1.084 528 T HN 0.759 nan 8.240 nan 0.000 0.483 529 Q N 2.393 122.205 119.800 0.021 0.000 2.326 529 Q HA 0.015 4.356 4.340 0.001 0.000 0.314 529 Q C -0.282 175.775 176.000 0.094 0.000 1.091 529 Q CA -0.515 55.327 55.803 0.065 0.000 0.974 529 Q CB 0.660 29.393 28.738 -0.008 0.000 1.220 529 Q HN 0.789 nan 8.270 nan 0.000 0.398 530 W N 3.229 124.521 121.300 -0.014 0.000 2.251 530 W HA 0.446 5.107 4.660 0.002 0.000 0.329 530 W C -1.515 175.011 176.519 0.012 0.000 1.234 530 W CA -1.113 56.222 57.345 -0.016 0.000 1.228 530 W CB 1.250 30.726 29.460 0.027 0.000 1.135 530 W HN 0.698 nan 8.180 nan 0.000 0.576 531 C N 5.038 123.897 119.300 -0.735 0.000 2.396 531 C HA 0.267 4.728 4.460 0.001 0.000 0.321 531 C C 0.105 174.709 174.990 -0.643 0.000 1.233 531 C CA -0.604 58.183 59.018 -0.385 0.000 1.440 531 C CB 1.197 28.642 27.740 -0.491 0.000 2.110 531 C HN 0.589 nan 8.230 nan 0.000 0.473 532 E N 1.039 121.150 120.200 -0.147 0.000 2.283 532 E HA 0.691 5.041 4.350 0.001 0.000 0.271 532 E C 0.545 177.219 176.600 0.124 0.000 1.031 532 E CA 1.276 57.652 56.400 -0.040 0.000 0.868 532 E CB 1.248 31.002 29.700 0.091 0.000 1.094 532 E HN 1.164 nan 8.360 nan 0.000 0.401 533 G N 1.461 110.374 108.800 0.188 0.000 2.342 533 G HA2 0.146 4.106 3.960 0.001 0.000 0.220 533 G HA3 0.146 4.106 3.960 0.001 0.000 0.220 533 G C -0.986 173.986 174.900 0.120 0.000 1.243 533 G CA -0.273 44.935 45.100 0.179 0.000 1.083 533 G HN 1.118 nan 8.290 nan 0.000 0.500 534 S N -1.409 114.068 115.700 -0.371 0.000 2.618 534 S HA 0.830 5.300 4.470 0.001 0.000 0.277 534 S C 0.004 173.819 174.600 -1.309 0.000 1.138 534 S CA 0.363 58.077 58.200 -0.810 0.000 0.844 534 S CB 1.385 64.174 63.200 -0.685 0.000 1.127 534 S HN 2.379 nan 8.310 nan 0.000 0.474 535 S N 0.611 115.723 115.700 -0.981 0.000 2.572 535 S HA 0.241 4.712 4.470 0.001 0.000 0.279 535 S C 1.097 175.574 174.600 -0.204 0.000 1.341 535 S CA -0.669 57.159 58.200 -0.621 0.000 1.043 535 S CB 0.349 63.398 63.200 -0.251 0.000 0.887 535 S HN 0.878 nan 8.310 nan 0.000 0.516 536 L N 2.535 123.668 121.223 -0.150 0.000 1.997 536 L HA -0.127 4.214 4.340 0.001 0.000 0.216 536 L C 2.214 179.075 176.870 -0.014 0.000 1.074 536 L CA 2.239 57.066 54.840 -0.022 0.000 0.763 536 L CB -1.272 40.747 42.059 -0.066 0.000 0.890 536 L HN 0.935 nan 8.230 nan 0.000 0.434 537 Y N -0.809 119.393 120.300 -0.164 0.000 2.193 537 Y HA -0.361 4.189 4.550 0.000 0.000 0.285 537 Y C 2.784 178.566 175.900 -0.195 0.000 1.166 537 Y CA 2.345 60.296 58.100 -0.249 0.000 1.181 537 Y CB -0.497 37.888 38.460 -0.125 0.000 0.976 537 Y HN 0.462 nan 8.280 nan 0.000 0.520 538 H N -0.958 118.047 119.070 -0.107 0.000 2.299 538 H HA -0.176 4.381 4.556 0.001 0.000 0.302 538 H C 2.153 177.338 175.328 -0.237 0.000 1.078 538 H CA 2.202 58.145 56.048 -0.175 0.000 1.323 538 H CB -0.378 29.276 29.762 -0.181 0.000 1.381 538 H HN 0.452 nan 8.280 nan 0.000 0.498 539 H N 0.141 119.194 119.070 -0.028 0.000 2.265 539 H HA -0.138 4.418 4.556 0.001 0.000 0.295 539 H C 2.569 177.831 175.328 -0.110 0.000 1.084 539 H CA 1.675 57.695 56.048 -0.046 0.000 1.261 539 H CB -0.091 29.702 29.762 0.052 0.000 1.360 539 H HN 0.245 nan 8.280 nan 0.000 0.487 540 L N 0.079 121.305 121.223 0.005 0.000 2.027 540 L HA -0.159 4.182 4.340 0.001 0.000 0.206 540 L C 2.105 179.031 176.870 0.093 0.000 1.074 540 L CA 1.642 56.493 54.840 0.018 0.000 0.745 540 L CB -0.654 41.388 42.059 -0.029 0.000 0.898 540 L HN 0.379 nan 8.230 nan 0.000 0.433 541 H N -2.170 116.706 119.070 -0.323 0.000 2.586 541 H HA 0.289 4.846 4.556 0.001 0.000 0.273 541 H C 1.598 176.707 175.328 -0.364 0.000 0.997 541 H CA -0.030 55.792 56.048 -0.377 0.000 1.177 541 H CB 0.641 30.072 29.762 -0.551 0.000 1.471 541 H HN 0.149 nan 8.280 nan 0.000 0.538 542 I N 0.510 120.884 120.570 -0.326 0.000 3.345 542 I HA 0.009 4.179 4.170 0.001 0.000 0.258 542 I C 2.033 177.970 176.117 -0.299 0.000 1.134 542 I CA 0.647 61.726 61.300 -0.368 0.000 1.457 542 I CB -0.279 37.307 38.000 -0.690 0.000 1.425 542 I HN 0.102 nan 8.210 nan 0.000 0.461 543 I N -1.241 119.127 120.570 -0.337 0.000 3.883 543 I HA 0.224 4.395 4.170 0.001 0.000 0.326 543 I C -0.167 175.879 176.117 -0.120 0.000 1.283 543 I CA 0.153 61.343 61.300 -0.184 0.000 1.161 543 I CB -0.314 37.604 38.000 -0.136 0.000 1.012 543 I HN 0.166 nan 8.210 nan 0.000 0.421 544 E N 2.767 122.896 120.200 -0.117 0.000 2.183 544 E HA -0.158 4.192 4.350 0.001 0.000 0.196 544 E C -0.367 176.182 176.600 -0.086 0.000 1.364 544 E CA 0.712 57.067 56.400 -0.075 0.000 0.700 544 E CB -1.405 28.256 29.700 -0.065 0.000 1.106 544 E HN 0.592 nan 8.360 nan 0.000 0.347 545 T N 1.373 115.860 114.554 -0.112 0.000 2.926 545 T HA 0.122 4.473 4.350 0.001 0.000 0.307 545 T C 0.610 175.154 174.700 -0.259 0.000 1.059 545 T CA -0.297 61.674 62.100 -0.215 0.000 1.122 545 T CB 0.903 69.571 68.868 -0.333 0.000 0.972 545 T HN -0.013 nan 8.240 nan 0.000 0.545 546 K N 2.810 123.072 120.400 -0.230 0.000 2.300 546 K HA 0.294 4.615 4.320 0.001 0.000 0.264 546 K C -0.567 175.948 176.600 -0.141 0.000 1.083 546 K CA -0.287 55.918 56.287 -0.137 0.000 0.958 546 K CB -0.036 32.420 32.500 -0.073 0.000 1.318 546 K HN 0.532 nan 8.250 nan 0.000 0.448 547 F N 2.208 122.132 119.950 -0.044 0.000 2.495 547 F HA -0.004 4.524 4.527 0.001 0.000 0.365 547 F C 1.604 177.378 175.800 -0.043 0.000 1.090 547 F CA 0.110 58.078 58.000 -0.054 0.000 1.235 547 F CB 0.623 39.581 39.000 -0.070 0.000 1.119 547 F HN 0.246 nan 8.300 nan 0.000 0.562 548 E N 2.734 123.039 120.200 0.175 0.000 2.438 548 E HA -0.110 4.240 4.350 0.001 0.000 0.261 548 E C 0.994 177.643 176.600 0.082 0.000 1.103 548 E CA -0.113 56.340 56.400 0.088 0.000 0.959 548 E CB 0.482 30.219 29.700 0.061 0.000 0.958 548 E HN 0.659 nan 8.360 nan 0.000 0.447 549 M N 2.278 121.901 119.600 0.039 0.000 2.067 549 M HA -0.172 4.309 4.480 0.001 0.000 0.260 549 M C 1.633 177.930 176.300 -0.005 0.000 1.069 549 M CA 1.529 56.837 55.300 0.014 0.000 1.117 549 M CB -0.539 32.063 32.600 0.004 0.000 1.334 549 M HN 0.550 nan 8.290 nan 0.000 0.407 550 I N 0.486 121.057 120.570 0.001 0.000 2.145 550 I HA -0.332 3.839 4.170 0.001 0.000 0.244 550 I C 2.337 178.438 176.117 -0.027 0.000 1.075 550 I CA 1.825 63.120 61.300 -0.008 0.000 1.332 550 I CB -1.241 36.760 38.000 0.001 0.000 1.033 550 I HN 0.325 nan 8.210 nan 0.000 0.410 551 K N 1.034 121.421 120.400 -0.021 0.000 2.032 551 K HA -0.148 4.173 4.320 0.001 0.000 0.209 551 K C 2.007 178.495 176.600 -0.187 0.000 1.048 551 K CA 1.713 57.958 56.287 -0.070 0.000 0.927 551 K CB -0.694 31.817 32.500 0.018 0.000 0.712 551 K HN 0.297 nan 8.250 nan 0.000 0.441 552 L N 0.251 121.357 121.223 -0.195 0.000 2.013 552 L HA -0.206 4.135 4.340 0.001 0.000 0.212 552 L C 2.449 179.228 176.870 -0.152 0.000 1.073 552 L CA 1.596 56.289 54.840 -0.246 0.000 0.753 552 L CB -0.463 41.509 42.059 -0.145 0.000 0.890 552 L HN 0.220 nan 8.230 nan 0.000 0.432 553 I N -0.312 120.206 120.570 -0.086 0.000 2.361 553 I HA -0.307 3.864 4.170 0.001 0.000 0.251 553 I C 1.951 178.048 176.117 -0.034 0.000 1.133 553 I CA 1.472 62.745 61.300 -0.045 0.000 1.413 553 I CB -0.295 37.692 38.000 -0.023 0.000 1.073 553 I HN 0.308 nan 8.210 nan 0.000 0.424 554 D N 0.815 121.181 120.400 -0.057 0.000 2.213 554 D HA -0.044 4.596 4.640 0.001 0.000 0.205 554 D C 2.228 178.492 176.300 -0.060 0.000 0.961 554 D CA 0.657 54.631 54.000 -0.043 0.000 0.853 554 D CB 0.136 40.910 40.800 -0.043 0.000 0.967 554 D HN 0.195 nan 8.370 nan 0.000 0.496 555 I N 0.401 120.893 120.570 -0.130 0.000 2.264 555 I HA -0.286 3.885 4.170 0.001 0.000 0.248 555 I C 2.243 178.335 176.117 -0.042 0.000 1.111 555 I CA 1.032 62.244 61.300 -0.147 0.000 1.382 555 I CB -0.128 37.693 38.000 -0.299 0.000 1.060 555 I HN 0.059 nan 8.210 nan 0.000 0.418 556 A N 0.460 123.278 122.820 -0.004 0.000 1.872 556 A HA -0.218 4.103 4.320 0.001 0.000 0.214 556 A C 2.430 180.137 177.584 0.206 0.000 1.187 556 A CA 1.320 53.444 52.037 0.145 0.000 0.614 556 A CB -0.630 18.421 19.000 0.085 0.000 0.826 556 A HN 0.290 nan 8.150 nan 0.000 0.442 557 R N -0.166 120.399 120.500 0.108 0.000 2.133 557 R HA -0.261 4.079 4.340 0.001 0.000 0.245 557 R C 2.352 178.684 176.300 0.054 0.000 1.137 557 R CA 2.392 58.544 56.100 0.087 0.000 0.947 557 R CB -0.435 29.890 30.300 0.041 0.000 0.865 557 R HN 0.749 nan 8.270 nan 0.000 0.437 558 Q N -1.013 118.800 119.800 0.022 0.000 2.046 558 Q HA -0.093 4.247 4.340 0.001 0.000 0.200 558 Q C 2.059 178.040 176.000 -0.032 0.000 0.975 558 Q CA 1.920 57.717 55.803 -0.010 0.000 0.836 558 Q CB -0.151 28.569 28.738 -0.031 0.000 0.896 558 Q HN 0.391 nan 8.270 nan 0.000 0.428 559 T N 1.257 115.816 114.554 0.008 0.000 2.822 559 T HA -0.175 4.176 4.350 0.001 0.000 0.270 559 T C 1.854 176.414 174.700 -0.234 0.000 1.064 559 T CA 1.213 63.304 62.100 -0.016 0.000 1.131 559 T CB -0.185 68.808 68.868 0.208 0.000 0.858 559 T HN 0.401 nan 8.240 nan 0.000 0.483 560 A N 1.232 123.936 122.820 -0.193 0.000 1.874 560 A HA -0.075 4.246 4.320 0.001 0.000 0.214 560 A C 2.295 179.680 177.584 -0.332 0.000 1.189 560 A CA 1.127 52.936 52.037 -0.379 0.000 0.615 560 A CB -0.525 18.453 19.000 -0.037 0.000 0.830 560 A HN 0.499 nan 8.150 nan 0.000 0.443 561 Q N -0.422 119.301 119.800 -0.129 0.000 2.050 561 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 561 Q C 2.208 178.184 176.000 -0.040 0.000 0.980 561 Q CA 1.296 57.072 55.803 -0.045 0.000 0.840 561 Q CB -0.506 28.275 28.738 0.073 0.000 0.898 561 Q HN 0.672 nan 8.270 nan 0.000 0.424 562 G N 1.029 109.799 108.800 -0.050 0.000 2.514 562 G HA2 -0.274 3.686 3.960 0.001 0.000 0.217 562 G HA3 -0.274 3.686 3.960 0.001 0.000 0.217 562 G C 1.367 176.147 174.900 -0.199 0.000 1.198 562 G CA 0.996 46.085 45.100 -0.018 0.000 0.780 562 G HN 0.139 nan 8.290 nan 0.000 0.565 563 M N 0.865 120.151 119.600 -0.523 0.000 2.149 563 M HA -0.070 4.411 4.480 0.001 0.000 0.261 563 M C 2.073 177.784 176.300 -0.983 0.000 1.064 563 M CA 1.486 56.233 55.300 -0.922 0.000 1.102 563 M CB -1.043 30.627 32.600 -1.551 0.000 1.369 563 M HN 0.302 nan 8.290 nan 0.000 0.408 564 D N -0.702 119.249 120.400 -0.748 0.000 2.178 564 D HA -0.217 4.423 4.640 0.001 0.000 0.201 564 D C 1.895 178.045 176.300 -0.250 0.000 0.980 564 D CA 1.100 54.863 54.000 -0.394 0.000 0.842 564 D CB -0.125 40.573 40.800 -0.171 0.000 0.948 564 D HN 0.418 nan 8.370 nan 0.000 0.472 565 Y N 0.399 120.508 120.300 -0.319 0.000 2.243 565 Y HA 0.072 4.623 4.550 0.001 0.000 0.293 565 Y C 2.004 177.779 175.900 -0.208 0.000 1.124 565 Y CA 1.069 59.014 58.100 -0.260 0.000 1.159 565 Y CB -0.278 38.004 38.460 -0.297 0.000 1.008 565 Y HN -0.032 nan 8.280 nan 0.000 0.527 566 L N -0.562 120.514 121.223 -0.245 0.000 2.079 566 L HA -0.297 4.044 4.340 0.001 0.000 0.210 566 L C 2.259 178.962 176.870 -0.278 0.000 1.081 566 L CA 1.895 56.579 54.840 -0.261 0.000 0.752 566 L CB -0.555 41.392 42.059 -0.188 0.000 0.896 566 L HN 0.406 nan 8.230 nan 0.000 0.433 567 H N -1.553 117.254 119.070 -0.438 0.000 2.436 567 H HA -0.039 4.518 4.556 0.001 0.000 0.294 567 H C 2.304 177.395 175.328 -0.394 0.000 1.048 567 H CA 0.469 56.142 56.048 -0.626 0.000 1.353 567 H CB 0.185 29.401 29.762 -0.910 0.000 1.414 567 H HN 0.400 nan 8.280 nan 0.000 0.536 568 A N 1.590 124.285 122.820 -0.209 0.000 1.883 568 A HA -0.168 4.152 4.320 0.001 0.000 0.217 568 A C 1.940 179.406 177.584 -0.197 0.000 1.186 568 A CA 1.348 53.282 52.037 -0.172 0.000 0.624 568 A CB -0.128 18.726 19.000 -0.244 0.000 0.822 568 A HN 0.139 nan 8.150 nan 0.000 0.444 569 K N 0.540 120.729 120.400 -0.351 0.000 2.589 569 K HA 0.090 4.411 4.320 0.001 0.000 0.192 569 K C 0.190 176.711 176.600 -0.132 0.000 1.029 569 K CA 0.680 56.805 56.287 -0.270 0.000 1.031 569 K CB -0.440 31.828 32.500 -0.386 0.000 0.821 569 K HN 0.437 nan 8.250 nan 0.000 0.502 570 S N 0.564 116.219 115.700 -0.075 0.000 3.697 570 S HA -0.163 4.308 4.470 0.001 0.000 0.388 570 S C -0.082 174.518 174.600 -0.000 0.000 0.941 570 S CA 0.358 58.580 58.200 0.037 0.000 1.247 570 S CB -1.505 61.734 63.200 0.065 0.000 0.904 570 S HN 0.338 nan 8.310 nan 0.000 0.518 571 I N 1.427 121.968 120.570 -0.047 0.000 2.448 571 I HA 0.413 4.584 4.170 0.001 0.000 0.281 571 I C 0.146 176.280 176.117 0.029 0.000 1.027 571 I CA -0.519 60.760 61.300 -0.034 0.000 1.111 571 I CB 1.253 39.205 38.000 -0.079 0.000 1.236 571 I HN 0.241 nan 8.210 nan 0.000 0.452 572 I N 5.202 125.802 120.570 0.049 0.000 2.371 572 I HA 0.067 4.237 4.170 0.001 0.000 0.290 572 I C 1.533 177.704 176.117 0.090 0.000 1.028 572 I CA -0.217 61.152 61.300 0.116 0.000 1.345 572 I CB 0.983 39.065 38.000 0.137 0.000 1.407 572 I HN 0.691 nan 8.210 nan 0.000 0.501 573 H N 7.528 126.644 119.070 0.078 0.000 2.395 573 H HA -0.019 4.538 4.556 0.001 0.000 0.299 573 H C 1.098 176.416 175.328 -0.016 0.000 1.070 573 H CA 1.563 57.621 56.048 0.017 0.000 1.356 573 H CB 0.418 30.194 29.762 0.023 0.000 1.401 573 H HN 0.606 nan 8.280 nan 0.000 0.524 574 R N -0.729 119.897 120.500 0.208 0.000 3.977 574 R HA -0.181 4.160 4.340 0.001 0.000 0.428 574 R C -0.344 176.077 176.300 0.202 0.000 1.079 574 R CA 1.254 57.370 56.100 0.027 0.000 1.269 574 R CB -1.335 28.720 30.300 -0.409 0.000 1.856 574 R HN 0.344 nan 8.270 nan 0.000 0.551 575 D N -0.246 120.466 120.400 0.519 0.000 3.091 575 D HA 0.090 4.731 4.640 0.001 0.000 0.306 575 D C -0.702 175.659 176.300 0.102 0.000 1.660 575 D CA -0.339 53.868 54.000 0.345 0.000 0.795 575 D CB 0.147 41.086 40.800 0.232 0.000 1.331 575 D HN 0.028 nan 8.370 nan 0.000 0.490 576 L N 2.211 123.315 121.223 -0.199 0.000 2.483 576 L HA 0.324 4.664 4.340 0.001 0.000 0.276 576 L C -0.088 176.575 176.870 -0.344 0.000 1.213 576 L CA 0.893 55.446 54.840 -0.478 0.000 0.843 576 L CB 0.139 42.015 42.059 -0.304 0.000 1.107 576 L HN 0.208 nan 8.230 nan 0.000 0.487 577 K N 0.656 120.753 120.400 -0.504 0.000 2.703 577 K HA 0.196 4.516 4.320 0.001 0.000 0.285 577 K C 0.304 176.546 176.600 -0.597 0.000 1.014 577 K CA -0.089 55.582 56.287 -1.025 0.000 0.858 577 K CB 0.276 31.698 32.500 -1.798 0.000 1.467 577 K HN 0.395 nan 8.250 nan 0.000 0.383 578 S N 0.348 115.820 115.700 -0.381 0.000 2.461 578 S HA -0.245 4.226 4.470 0.001 0.000 0.246 578 S C 1.035 175.558 174.600 -0.129 0.000 1.007 578 S CA 1.792 59.948 58.200 -0.074 0.000 0.976 578 S CB -0.716 62.596 63.200 0.188 0.000 0.763 578 S HN 0.673 nan 8.310 nan 0.000 0.508 579 N N 1.359 119.884 118.700 -0.290 0.000 2.457 579 N HA 0.116 4.856 4.740 0.001 0.000 0.180 579 N C 0.734 176.093 175.510 -0.253 0.000 1.050 579 N CA 0.537 53.444 53.050 -0.239 0.000 0.906 579 N CB 0.012 38.285 38.487 -0.357 0.000 0.968 579 N HN 0.367 nan 8.380 nan 0.000 0.445 580 N N 0.060 118.594 118.700 -0.277 0.000 2.205 580 N HA 0.113 4.853 4.740 0.001 0.000 0.201 580 N C -0.752 174.581 175.510 -0.295 0.000 1.128 580 N CA 0.151 53.056 53.050 -0.241 0.000 0.867 580 N CB 0.898 39.349 38.487 -0.061 0.000 0.996 580 N HN 0.097 nan 8.380 nan 0.000 0.503 581 I N 1.541 121.955 120.570 -0.260 0.000 2.287 581 I HA 0.205 4.376 4.170 0.001 0.000 0.290 581 I C -0.386 175.602 176.117 -0.215 0.000 1.069 581 I CA -0.530 60.663 61.300 -0.178 0.000 1.237 581 I CB -0.560 37.371 38.000 -0.115 0.000 1.418 581 I HN -0.116 nan 8.210 nan 0.000 0.481 582 F N 6.938 126.692 119.950 -0.328 0.000 2.410 582 F HA 0.397 4.924 4.527 0.000 0.000 0.349 582 F C 0.077 175.833 175.800 -0.074 0.000 1.117 582 F CA -0.555 57.288 58.000 -0.261 0.000 1.104 582 F CB 1.054 39.845 39.000 -0.348 0.000 1.122 582 F HN 0.221 nan 8.300 nan 0.000 0.483 583 L N 6.744 127.852 121.223 -0.191 0.000 2.356 583 L HA 0.140 4.481 4.340 0.001 0.000 0.282 583 L C -0.353 176.616 176.870 0.165 0.000 1.132 583 L CA -0.566 54.264 54.840 -0.015 0.000 0.923 583 L CB -0.327 41.666 42.059 -0.109 0.000 1.278 583 L HN 0.568 nan 8.230 nan 0.000 0.436 584 H N 3.583 122.776 119.070 0.204 0.000 3.046 584 H HA -0.032 4.524 4.556 0.001 0.000 0.303 584 H C 0.799 176.198 175.328 0.120 0.000 1.002 584 H CA 0.499 56.675 56.048 0.214 0.000 1.460 584 H CB 0.454 30.289 29.762 0.121 0.000 1.493 584 H HN 0.574 nan 8.280 nan 0.000 0.559 585 E N 3.287 123.307 120.200 -0.299 0.000 2.722 585 E HA -0.286 4.064 4.350 0.001 0.000 0.265 585 E C -0.430 176.135 176.600 -0.058 0.000 1.081 585 E CA 1.272 57.534 56.400 -0.230 0.000 0.781 585 E CB -1.600 27.907 29.700 -0.322 0.000 1.372 585 E HN 0.967 nan 8.360 nan 0.000 0.423 586 D N -1.695 118.705 120.400 -0.000 0.000 2.870 586 D HA -0.213 4.427 4.640 0.001 0.000 0.228 586 D C 0.114 176.419 176.300 0.008 0.000 1.147 586 D CA 1.504 55.508 54.000 0.007 0.000 0.757 586 D CB -1.704 39.105 40.800 0.015 0.000 1.091 586 D HN 0.670 nan 8.370 nan 0.000 0.429 587 L N -5.163 116.069 121.223 0.015 0.000 3.481 587 L HA 0.510 4.850 4.340 0.001 0.000 0.267 587 L C -1.121 175.776 176.870 0.045 0.000 0.972 587 L CA -0.527 54.322 54.840 0.016 0.000 1.150 587 L CB 1.810 43.878 42.059 0.015 0.000 1.902 587 L HN -0.061 nan 8.230 nan 0.000 0.561 588 T N 1.710 116.279 114.554 0.026 0.000 0.959 588 T HA -0.018 4.333 4.350 0.001 0.000 0.736 588 T C -0.405 174.324 174.700 0.048 0.000 0.981 588 T CA -0.107 62.015 62.100 0.036 0.000 3.883 588 T CB -0.682 68.239 68.868 0.088 0.000 2.209 588 T HN 0.828 nan 8.240 nan 0.000 0.407 589 V N 4.941 124.852 119.914 -0.005 0.000 2.488 589 V HA 0.458 4.579 4.120 0.001 0.000 0.277 589 V C 0.524 176.617 176.094 -0.002 0.000 1.046 589 V CA -0.203 62.095 62.300 -0.004 0.000 0.986 589 V CB 1.214 33.014 31.823 -0.037 0.000 0.989 589 V HN 0.562 nan 8.190 nan 0.000 0.475 590 K N 5.663 126.099 120.400 0.061 0.000 2.307 590 K HA 0.589 4.910 4.320 0.001 0.000 0.263 590 K C -0.746 175.915 176.600 0.101 0.000 0.973 590 K CA -0.342 55.983 56.287 0.063 0.000 0.846 590 K CB 2.317 34.877 32.500 0.102 0.000 1.100 590 K HN 0.533 nan 8.250 nan 0.000 0.438 591 I N 1.505 122.121 120.570 0.077 0.000 2.392 591 I HA 0.532 4.703 4.170 0.001 0.000 0.295 591 I C 0.707 176.980 176.117 0.259 0.000 0.985 591 I CA -0.404 60.965 61.300 0.114 0.000 1.221 591 I CB 1.874 39.891 38.000 0.027 0.000 1.366 591 I HN 0.657 nan 8.210 nan 0.000 0.467 592 G N 3.665 112.726 108.800 0.434 0.000 2.550 592 G HA2 0.181 4.141 3.960 0.001 0.000 0.293 592 G HA3 0.181 4.141 3.960 0.001 0.000 0.293 592 G C -1.889 173.337 174.900 0.543 0.000 1.402 592 G CA -0.363 44.998 45.100 0.435 0.000 0.784 592 G HN 0.447 nan 8.290 nan 0.000 0.482 593 D N 0.371 120.941 120.400 0.283 0.000 2.540 593 D HA 0.299 4.940 4.640 0.001 0.000 0.251 593 D C 0.206 176.635 176.300 0.214 0.000 1.159 593 D CA -0.667 53.476 54.000 0.238 0.000 0.974 593 D CB -0.026 40.759 40.800 -0.024 0.000 0.996 593 D HN 0.096 nan 8.370 nan 0.000 0.512 594 F N 0.598 120.568 119.950 0.034 0.000 2.738 594 F HA 0.198 4.725 4.527 0.001 0.000 0.301 594 F C 1.742 177.555 175.800 0.021 0.000 1.269 594 F CA -0.220 57.796 58.000 0.026 0.000 1.441 594 F CB -0.437 38.595 39.000 0.054 0.000 1.101 594 F HN 0.117 nan 8.300 nan 0.000 0.545 595 G N -0.515 108.379 108.800 0.158 0.000 2.502 595 G HA2 0.557 4.518 3.960 0.001 0.000 0.305 595 G HA3 0.557 4.518 3.960 0.001 0.000 0.305 595 G C 0.229 175.174 174.900 0.076 0.000 1.190 595 G CA -0.414 44.746 45.100 0.099 0.000 0.933 595 G HN 0.285 nan 8.290 nan 0.000 0.503 596 L N -0.321 120.956 121.223 0.089 0.000 3.689 596 L HA 0.277 4.617 4.340 0.001 0.000 0.344 596 L C 1.420 178.407 176.870 0.195 0.000 1.221 596 L CA 0.051 54.959 54.840 0.112 0.000 1.171 596 L CB 0.903 43.011 42.059 0.081 0.000 1.540 596 L HN 0.591 nan 8.230 nan 0.000 0.631 597 A N 0.573 123.501 122.820 0.181 0.000 2.713 597 A HA 0.573 4.893 4.320 0.001 0.000 0.296 597 A C 0.081 177.803 177.584 0.230 0.000 1.255 597 A CA -0.004 52.191 52.037 0.264 0.000 0.955 597 A CB -0.242 18.856 19.000 0.164 0.000 1.149 597 A HN 0.144 nan 8.150 nan 0.000 0.538 598 T N -1.163 113.429 114.554 0.064 0.000 3.293 598 T HA 0.253 4.603 4.350 0.001 0.000 0.320 598 T C -0.642 173.724 174.700 -0.557 0.000 0.995 598 T CA -0.539 61.432 62.100 -0.215 0.000 1.041 598 T CB 1.280 70.091 68.868 -0.095 0.000 1.058 598 T HN 0.337 nan 8.240 nan 0.000 0.453 599 E N 2.757 122.283 120.200 -1.122 0.000 2.562 599 E HA -0.010 4.341 4.350 0.001 0.000 0.241 599 E C 0.435 176.784 176.600 -0.419 0.000 1.136 599 E CA 0.050 55.860 56.400 -0.983 0.000 0.952 599 E CB 0.385 29.594 29.700 -0.819 0.000 0.975 599 E HN 0.389 nan 8.360 nan 0.000 0.494 600 K N 2.022 122.254 120.400 -0.281 0.000 2.213 600 K HA -0.010 4.311 4.320 0.001 0.000 0.243 600 K C 0.173 176.668 176.600 -0.174 0.000 1.085 600 K CA 0.115 56.289 56.287 -0.189 0.000 0.818 600 K CB 0.305 32.727 32.500 -0.131 0.000 1.106 600 K HN 0.499 nan 8.250 nan 0.000 0.520 615 S N 0.423 116.235 115.700 0.188 0.000 2.240 615 S HA 0.267 4.738 4.470 0.001 0.000 0.234 615 S C 0.539 175.341 174.600 0.336 0.000 0.850 615 S CA -0.171 58.207 58.200 0.296 0.000 1.015 615 S CB -0.146 63.237 63.200 0.304 0.000 1.268 615 S HN 0.919 nan 8.310 nan 0.000 0.384 616 I N 1.318 122.044 120.570 0.259 0.000 3.035 616 I HA 0.207 4.377 4.170 0.001 0.000 0.271 616 I C 1.819 178.050 176.117 0.191 0.000 1.190 616 I CA 0.388 61.806 61.300 0.197 0.000 1.472 616 I CB -1.456 36.602 38.000 0.096 0.000 1.116 616 I HN 0.661 nan 8.210 nan 0.000 0.443 617 L N 0.045 121.335 121.223 0.111 0.000 2.089 617 L HA -0.190 4.151 4.340 0.001 0.000 0.213 617 L C 2.320 179.102 176.870 -0.146 0.000 1.079 617 L CA 1.900 56.661 54.840 -0.131 0.000 0.758 617 L CB -0.710 40.946 42.059 -0.672 0.000 0.891 617 L HN 0.411 nan 8.230 nan 0.000 0.433 618 W N -1.131 120.325 121.300 0.260 0.000 3.353 618 W HA 0.205 4.866 4.660 0.001 0.000 0.304 618 W C 0.699 177.428 176.519 0.350 0.000 1.273 618 W CA -0.378 57.138 57.345 0.285 0.000 1.773 618 W CB -0.051 29.537 29.460 0.213 0.000 1.095 618 W HN 0.096 nan 8.180 nan 0.000 0.676 619 M N 1.024 120.881 119.600 0.430 0.000 2.146 619 M HA 0.318 4.799 4.480 0.001 0.000 0.352 619 M C 0.601 176.909 176.300 0.014 0.000 1.343 619 M CA -0.091 55.359 55.300 0.249 0.000 1.115 619 M CB 1.040 33.734 32.600 0.156 0.000 1.657 619 M HN -0.241 nan 8.290 nan 0.000 0.471 620 A N 6.116 128.809 122.820 -0.211 0.000 2.462 620 A HA 0.287 4.607 4.320 0.001 0.000 0.243 620 A C -1.793 175.474 177.584 -0.529 0.000 1.076 620 A CA -1.234 50.271 52.037 -0.887 0.000 0.773 620 A CB -0.237 18.426 19.000 -0.562 0.000 1.010 620 A HN 0.604 nan 8.150 nan 0.000 0.493 621 P HA -0.308 nan 4.420 nan 0.000 0.218 621 P C 1.486 178.640 177.300 -0.243 0.000 1.165 621 P CA 2.106 65.012 63.100 -0.324 0.000 0.922 621 P CB 0.018 31.548 31.700 -0.284 0.000 0.794 622 E N -0.463 119.599 120.200 -0.230 0.000 2.130 622 E HA -0.160 4.191 4.350 0.001 0.000 0.196 622 E C 1.919 178.403 176.600 -0.194 0.000 0.998 622 E CA 1.517 57.809 56.400 -0.181 0.000 0.806 622 E CB -1.336 28.270 29.700 -0.156 0.000 0.738 622 E HN 0.104 nan 8.360 nan 0.000 0.459 623 V N 1.654 121.423 119.914 -0.241 0.000 2.453 623 V HA -0.203 3.918 4.120 0.001 0.000 0.247 623 V C 2.519 178.509 176.094 -0.173 0.000 1.048 623 V CA 1.197 63.328 62.300 -0.281 0.000 1.049 623 V CB -0.334 31.271 31.823 -0.364 0.000 0.672 623 V HN 0.263 nan 8.190 nan 0.000 0.457 624 I N -0.043 120.441 120.570 -0.142 0.000 2.226 624 I HA -0.189 3.982 4.170 0.001 0.000 0.245 624 I C 2.588 178.660 176.117 -0.074 0.000 1.100 624 I CA 1.645 62.892 61.300 -0.089 0.000 1.374 624 I CB -1.281 36.659 38.000 -0.101 0.000 1.057 624 I HN 0.333 nan 8.210 nan 0.000 0.413 625 R N 0.228 120.670 120.500 -0.098 0.000 2.073 625 R HA 0.008 4.349 4.340 0.001 0.000 0.229 625 R C 0.014 176.277 176.300 -0.061 0.000 1.120 625 R CA 0.378 56.433 56.100 -0.074 0.000 0.967 625 R CB -0.107 30.138 30.300 -0.092 0.000 0.862 625 R HN 0.254 nan 8.270 nan 0.000 0.436 626 M N 0.762 120.312 119.600 -0.083 0.000 4.044 626 M HA -0.123 4.358 4.480 0.001 0.000 0.157 626 M C -0.822 175.444 176.300 -0.056 0.000 1.532 626 M CA 0.261 55.520 55.300 -0.069 0.000 1.096 626 M CB -0.619 31.959 32.600 -0.036 0.000 1.346 626 M HN -0.047 nan 8.290 nan 0.000 0.193 627 Q N 3.097 122.859 119.800 -0.063 0.000 2.215 627 Q HA 0.469 4.810 4.340 0.001 0.000 0.256 627 Q C 0.878 176.860 176.000 -0.030 0.000 0.972 627 Q CA 0.690 56.465 55.803 -0.047 0.000 0.889 627 Q CB 1.129 29.834 28.738 -0.054 0.000 1.281 627 Q HN 0.826 nan 8.270 nan 0.000 0.456 628 D N 1.456 121.842 120.400 -0.023 0.000 3.508 628 D HA -0.370 4.270 4.640 0.001 0.000 0.499 628 D C 0.419 176.716 176.300 -0.006 0.000 0.539 628 D CA 2.166 56.157 54.000 -0.014 0.000 1.378 628 D CB -0.221 40.571 40.800 -0.014 0.000 0.364 628 D HN 0.569 nan 8.370 nan 0.000 0.248 629 K N -0.423 119.976 120.400 -0.000 0.000 2.631 629 K HA 0.119 4.440 4.320 0.001 0.000 0.200 629 K C 0.040 176.658 176.600 0.031 0.000 1.481 629 K CA -0.046 56.249 56.287 0.013 0.000 1.087 629 K CB 0.861 33.368 32.500 0.012 0.000 1.502 629 K HN 0.069 nan 8.250 nan 0.000 0.560 630 N N 1.447 120.163 118.700 0.028 0.000 2.623 630 N HA 0.225 4.966 4.740 0.001 0.000 0.256 630 N C -2.403 173.122 175.510 0.026 0.000 1.045 630 N CA -1.667 51.420 53.050 0.062 0.000 0.863 630 N CB 1.670 40.197 38.487 0.068 0.000 1.182 630 N HN -0.168 nan 8.380 nan 0.000 0.523 631 P HA 0.000 nan 4.420 nan 0.000 0.220 631 P C -0.417 176.768 177.300 -0.191 0.000 1.152 631 P CA 0.836 63.834 63.100 -0.171 0.000 0.812 631 P CB 0.096 31.606 31.700 -0.316 0.000 0.792 632 Y N 0.723 121.040 120.300 0.028 0.000 2.497 632 Y HA 0.266 4.817 4.550 0.001 0.000 0.334 632 Y C 1.361 177.297 175.900 0.060 0.000 1.199 632 Y CA 0.583 58.717 58.100 0.057 0.000 1.425 632 Y CB 0.241 38.740 38.460 0.065 0.000 1.291 632 Y HN -0.021 nan 8.280 nan 0.000 0.562 633 S N 1.025 116.871 115.700 0.244 0.000 2.627 633 S HA 0.311 4.782 4.470 0.001 0.000 0.268 633 S C 0.072 174.851 174.600 0.298 0.000 1.130 633 S CA -1.120 57.197 58.200 0.195 0.000 0.819 633 S CB -0.025 63.213 63.200 0.063 0.000 1.100 633 S HN 0.566 nan 8.310 nan 0.000 0.465 634 F N 1.049 120.937 119.950 -0.102 0.000 2.087 634 F HA -0.260 4.267 4.527 0.001 0.000 0.299 634 F C 2.810 178.669 175.800 0.099 0.000 1.100 634 F CA 1.653 59.537 58.000 -0.193 0.000 1.226 634 F CB -0.360 38.493 39.000 -0.244 0.000 0.983 634 F HN 0.561 nan 8.300 nan 0.000 0.479 635 Q N 0.287 120.250 119.800 0.272 0.000 2.030 635 Q HA -0.212 4.128 4.340 0.001 0.000 0.204 635 Q C 2.376 178.515 176.000 0.232 0.000 0.986 635 Q CA 1.902 57.824 55.803 0.198 0.000 0.843 635 Q CB -0.923 27.878 28.738 0.107 0.000 0.904 635 Q HN 0.280 nan 8.270 nan 0.000 0.420 636 S N 0.380 116.206 115.700 0.209 0.000 2.381 636 S HA -0.276 4.194 4.470 0.001 0.000 0.230 636 S C 1.464 176.266 174.600 0.336 0.000 1.052 636 S CA 1.846 60.174 58.200 0.214 0.000 1.068 636 S CB -0.433 62.874 63.200 0.179 0.000 0.918 636 S HN 0.341 nan 8.310 nan 0.000 0.448 637 D N 0.391 121.030 120.400 0.397 0.000 2.117 637 D HA -0.049 4.591 4.640 0.001 0.000 0.197 637 D C 2.133 178.729 176.300 0.492 0.000 0.987 637 D CA 1.285 55.560 54.000 0.460 0.000 0.829 637 D CB -0.607 40.525 40.800 0.552 0.000 0.961 637 D HN 0.366 nan 8.370 nan 0.000 0.460 638 V N 0.633 120.812 119.914 0.442 0.000 2.287 638 V HA -0.298 3.823 4.120 0.001 0.000 0.248 638 V C 2.215 178.506 176.094 0.327 0.000 1.053 638 V CA 1.592 64.068 62.300 0.292 0.000 1.027 638 V CB -0.849 30.988 31.823 0.024 0.000 0.646 638 V HN 0.206 nan 8.190 nan 0.000 0.447 639 Y N 1.385 121.804 120.300 0.198 0.000 2.139 639 Y HA -0.336 4.215 4.550 0.001 0.000 0.282 639 Y C 2.367 178.403 175.900 0.226 0.000 1.179 639 Y CA 1.897 60.095 58.100 0.163 0.000 1.161 639 Y CB -0.510 38.026 38.460 0.128 0.000 0.970 639 Y HN 0.168 nan 8.280 nan 0.000 0.511 640 A N 0.096 123.187 122.820 0.452 0.000 1.845 640 A HA -0.248 4.073 4.320 0.001 0.000 0.215 640 A C 2.135 179.954 177.584 0.392 0.000 1.195 640 A CA 1.613 53.930 52.037 0.466 0.000 0.616 640 A CB -1.650 17.621 19.000 0.452 0.000 0.832 640 A HN 0.621 nan 8.150 nan 0.000 0.443 641 F N 1.596 121.693 119.950 0.245 0.000 2.184 641 F HA -0.154 4.373 4.527 0.001 0.000 0.301 641 F C 2.199 178.077 175.800 0.130 0.000 1.076 641 F CA 1.277 59.410 58.000 0.222 0.000 1.295 641 F CB -0.747 38.477 39.000 0.373 0.000 1.026 641 F HN 0.179 nan 8.300 nan 0.000 0.494 642 G N 0.653 109.450 108.800 -0.005 0.000 2.422 642 G HA2 -0.194 3.766 3.960 0.001 0.000 0.218 642 G HA3 -0.194 3.766 3.960 0.001 0.000 0.218 642 G C 1.649 176.438 174.900 -0.184 0.000 1.146 642 G CA 1.004 45.983 45.100 -0.202 0.000 0.769 642 G HN 0.383 nan 8.290 nan 0.000 0.547 643 I N 0.834 121.344 120.570 -0.101 0.000 2.406 643 I HA -0.042 4.129 4.170 0.001 0.000 0.249 643 I C 2.842 179.055 176.117 0.161 0.000 1.122 643 I CA 0.571 61.864 61.300 -0.011 0.000 1.431 643 I CB -0.993 36.952 38.000 -0.092 0.000 1.087 643 I HN 0.017 nan 8.210 nan 0.000 0.424 644 V N 1.188 121.239 119.914 0.230 0.000 2.407 644 V HA -0.242 3.879 4.120 0.001 0.000 0.248 644 V C 2.593 178.674 176.094 -0.021 0.000 1.055 644 V CA 1.429 63.851 62.300 0.203 0.000 1.049 644 V CB -0.443 31.484 31.823 0.172 0.000 0.662 644 V HN 0.315 nan 8.190 nan 0.000 0.455 645 L N -1.197 119.895 121.223 -0.218 0.000 2.005 645 L HA -0.205 4.135 4.340 0.001 0.000 0.207 645 L C 2.520 179.324 176.870 -0.111 0.000 1.072 645 L CA 2.138 56.815 54.840 -0.272 0.000 0.744 645 L CB -0.655 41.144 42.059 -0.433 0.000 0.895 645 L HN 0.447 nan 8.230 nan 0.000 0.433 646 Y N 1.019 121.216 120.300 -0.171 0.000 2.241 646 Y HA -0.302 4.249 4.550 0.001 0.000 0.286 646 Y C 2.320 178.169 175.900 -0.085 0.000 1.166 646 Y CA 1.718 59.734 58.100 -0.139 0.000 1.203 646 Y CB -0.223 38.130 38.460 -0.178 0.000 0.977 646 Y HN 0.259 nan 8.280 nan 0.000 0.529 647 E N 0.195 120.294 120.200 -0.170 0.000 2.015 647 E HA -0.205 4.146 4.350 0.001 0.000 0.191 647 E C 2.270 178.794 176.600 -0.127 0.000 0.991 647 E CA 1.543 57.859 56.400 -0.139 0.000 0.802 647 E CB -0.434 29.363 29.700 0.161 0.000 0.759 647 E HN 0.477 nan 8.360 nan 0.000 0.447 648 L N 0.469 121.642 121.223 -0.083 0.000 2.021 648 L HA -0.255 4.086 4.340 0.001 0.000 0.215 648 L C 2.493 179.301 176.870 -0.103 0.000 1.074 648 L CA 1.015 55.802 54.840 -0.088 0.000 0.760 648 L CB -0.386 41.602 42.059 -0.118 0.000 0.889 648 L HN 0.257 nan 8.230 nan 0.000 0.433 649 M N -1.281 118.234 119.600 -0.141 0.000 2.506 649 M HA -0.023 4.458 4.480 0.001 0.000 0.260 649 M C 2.125 178.330 176.300 -0.158 0.000 1.104 649 M CA 1.559 56.785 55.300 -0.124 0.000 1.112 649 M CB -1.398 31.144 32.600 -0.096 0.000 1.401 649 M HN 0.437 nan 8.290 nan 0.000 0.473 650 T N -3.841 110.547 114.554 -0.278 0.000 2.971 650 T HA 0.373 4.724 4.350 0.001 0.000 0.252 650 T C 1.409 175.970 174.700 -0.232 0.000 1.022 650 T CA 0.728 62.653 62.100 -0.291 0.000 0.980 650 T CB 0.048 68.603 68.868 -0.522 0.000 1.044 650 T HN 0.485 nan 8.240 nan 0.000 0.501 651 G N 1.534 110.219 108.800 -0.192 0.000 2.225 651 G HA2 -0.216 3.744 3.960 0.001 0.000 0.267 651 G HA3 -0.216 3.744 3.960 0.001 0.000 0.267 651 G C -0.306 174.487 174.900 -0.179 0.000 1.024 651 G CA 0.618 45.672 45.100 -0.078 0.000 0.784 651 G HN 0.784 nan 8.290 nan 0.000 0.507 652 Q N -1.612 117.988 119.800 -0.334 0.000 2.553 652 Q HA 0.750 5.091 4.340 0.001 0.000 0.293 652 Q C 0.046 175.783 176.000 -0.439 0.000 1.038 652 Q CA -1.110 54.421 55.803 -0.453 0.000 0.777 652 Q CB 1.688 30.249 28.738 -0.294 0.000 1.487 652 Q HN 0.195 nan 8.270 nan 0.000 0.426 653 L N 1.136 122.136 121.223 -0.373 0.000 2.416 653 L HA 0.529 4.869 4.340 0.001 0.000 0.262 653 L C -2.144 174.685 176.870 -0.067 0.000 1.093 653 L CA -1.814 52.936 54.840 -0.151 0.000 0.801 653 L CB 0.822 42.838 42.059 -0.072 0.000 1.191 653 L HN 0.341 nan 8.230 nan 0.000 0.459 654 P HA 0.177 nan 4.420 nan 0.000 0.279 654 P C -1.011 176.033 177.300 -0.428 0.000 1.276 654 P CA -0.226 62.585 63.100 -0.482 0.000 0.801 654 P CB 0.227 31.316 31.700 -1.017 0.000 1.127 655 Y N -1.810 118.470 120.300 -0.034 0.000 4.047 655 Y HA -0.300 4.251 4.550 0.001 0.000 0.213 655 Y C 1.796 177.693 175.900 -0.006 0.000 1.112 655 Y CA 0.846 58.931 58.100 -0.023 0.000 1.644 655 Y CB -3.201 35.242 38.460 -0.029 0.000 1.519 655 Y HN 0.318 nan 8.280 nan 0.000 0.624 656 S N 0.402 116.120 115.700 0.030 0.000 2.407 656 S HA -0.321 4.150 4.470 0.001 0.000 0.235 656 S C 1.779 176.402 174.600 0.039 0.000 1.036 656 S CA 1.575 59.790 58.200 0.025 0.000 1.013 656 S CB -0.445 62.741 63.200 -0.023 0.000 0.820 656 S HN 0.783 nan 8.310 nan 0.000 0.476 657 N N 1.753 120.480 118.700 0.045 0.000 2.416 657 N HA 0.056 4.796 4.740 0.001 0.000 0.177 657 N C 0.497 176.039 175.510 0.054 0.000 1.036 657 N CA 0.276 53.351 53.050 0.041 0.000 0.901 657 N CB -0.566 37.941 38.487 0.033 0.000 0.976 657 N HN 0.486 nan 8.380 nan 0.000 0.444 658 I N 2.766 123.384 120.570 0.080 0.000 2.363 658 I HA 0.007 4.177 4.170 0.001 0.000 0.292 658 I C -0.346 175.813 176.117 0.069 0.000 1.075 658 I CA -0.497 60.848 61.300 0.076 0.000 1.333 658 I CB 0.090 38.146 38.000 0.093 0.000 1.415 658 I HN 0.132 nan 8.210 nan 0.000 0.502 659 N N 5.984 124.716 118.700 0.053 0.000 3.234 659 N HA 0.178 4.919 4.740 0.001 0.000 0.272 659 N C -0.564 174.974 175.510 0.046 0.000 1.254 659 N CA -0.483 52.597 53.050 0.050 0.000 1.087 659 N CB 0.324 38.836 38.487 0.042 0.000 1.356 659 N HN 0.503 nan 8.380 nan 0.000 0.511 660 N N 1.227 119.956 118.700 0.049 0.000 3.193 660 N HA 0.045 4.785 4.740 0.001 0.000 0.234 660 N C -0.044 175.490 175.510 0.040 0.000 1.267 660 N CA -0.321 52.755 53.050 0.042 0.000 0.875 660 N CB 1.044 39.554 38.487 0.039 0.000 1.592 660 N HN 0.463 nan 8.380 nan 0.000 0.648 661 R N 2.217 122.742 120.500 0.042 0.000 2.096 661 R HA -0.122 4.218 4.340 0.001 0.000 0.240 661 R C 0.781 177.099 176.300 0.031 0.000 1.139 661 R CA 2.008 58.132 56.100 0.040 0.000 0.952 661 R CB 0.073 30.403 30.300 0.050 0.000 0.854 661 R HN 0.512 nan 8.270 nan 0.000 0.436 662 D N -0.117 120.302 120.400 0.032 0.000 2.123 662 D HA -0.191 4.450 4.640 0.001 0.000 0.196 662 D C 2.012 178.346 176.300 0.056 0.000 0.992 662 D CA 1.103 55.122 54.000 0.032 0.000 0.833 662 D CB -0.072 40.737 40.800 0.015 0.000 0.954 662 D HN 0.322 nan 8.370 nan 0.000 0.455 663 Q N 0.490 120.327 119.800 0.061 0.000 1.967 663 Q HA -0.099 4.242 4.340 0.001 0.000 0.202 663 Q C 2.716 178.754 176.000 0.063 0.000 0.985 663 Q CA 0.624 56.492 55.803 0.108 0.000 0.839 663 Q CB -0.629 28.161 28.738 0.086 0.000 0.906 663 Q HN 0.420 nan 8.270 nan 0.000 0.423 664 I N 0.791 121.343 120.570 -0.030 0.000 2.143 664 I HA -0.346 3.824 4.170 0.001 0.000 0.245 664 I C 2.417 178.422 176.117 -0.187 0.000 1.068 664 I CA 1.244 62.429 61.300 -0.192 0.000 1.326 664 I CB -0.449 37.418 38.000 -0.221 0.000 1.028 664 I HN 0.189 nan 8.210 nan 0.000 0.412 665 I N -0.130 120.399 120.570 -0.067 0.000 2.163 665 I HA -0.341 3.830 4.170 0.001 0.000 0.243 665 I C 2.529 178.644 176.117 -0.003 0.000 1.085 665 I CA 1.675 62.955 61.300 -0.035 0.000 1.347 665 I CB -0.355 37.659 38.000 0.022 0.000 1.044 665 I HN 0.213 nan 8.210 nan 0.000 0.408 666 F N 1.525 121.412 119.950 -0.105 0.000 2.128 666 F HA -0.181 4.347 4.527 0.001 0.000 0.295 666 F C 2.448 178.156 175.800 -0.154 0.000 1.100 666 F CA 1.588 59.525 58.000 -0.106 0.000 1.260 666 F CB -0.369 38.597 39.000 -0.057 0.000 1.009 666 F HN -0.095 nan 8.300 nan 0.000 0.476 667 M N -0.496 118.883 119.600 -0.370 0.000 2.086 667 M HA -0.179 4.302 4.480 0.001 0.000 0.261 667 M C 2.077 178.122 176.300 -0.425 0.000 1.067 667 M CA 1.551 56.575 55.300 -0.459 0.000 1.116 667 M CB -0.867 31.654 32.600 -0.131 0.000 1.348 667 M HN 0.014 nan 8.290 nan 0.000 0.407 668 V N 0.674 120.387 119.914 -0.334 0.000 2.469 668 V HA -0.193 3.927 4.120 0.001 0.000 0.251 668 V C 2.557 178.478 176.094 -0.288 0.000 1.064 668 V CA 2.112 64.243 62.300 -0.282 0.000 1.066 668 V CB -1.496 30.149 31.823 -0.295 0.000 0.667 668 V HN 0.650 nan 8.190 nan 0.000 0.461 669 G N -0.211 108.394 108.800 -0.324 0.000 2.394 669 G HA2 -0.163 3.797 3.960 0.001 0.000 0.215 669 G HA3 -0.163 3.797 3.960 0.001 0.000 0.215 669 G C 1.572 176.235 174.900 -0.396 0.000 1.165 669 G CA 0.131 45.052 45.100 -0.299 0.000 0.784 669 G HN 0.353 nan 8.290 nan 0.000 0.535 670 R N 0.389 120.487 120.500 -0.670 0.000 2.313 670 R HA 0.148 4.489 4.340 0.001 0.000 0.199 670 R C 1.785 177.650 176.300 -0.725 0.000 0.958 670 R CA 0.501 56.091 56.100 -0.850 0.000 1.047 670 R CB -0.407 28.967 30.300 -1.544 0.000 0.955 670 R HN 0.488 nan 8.270 nan 0.000 0.481 671 G N 0.262 108.777 108.800 -0.475 0.000 2.157 671 G HA2 -0.323 3.638 3.960 0.001 0.000 0.248 671 G HA3 -0.323 3.638 3.960 0.001 0.000 0.248 671 G C 0.744 175.623 174.900 -0.036 0.000 0.979 671 G CA 0.284 45.260 45.100 -0.207 0.000 0.650 671 G HN 0.495 nan 8.290 nan 0.000 0.529 672 Y N -0.649 119.549 120.300 -0.170 0.000 2.395 672 Y HA 0.407 4.958 4.550 0.001 0.000 0.293 672 Y C 1.762 177.608 175.900 -0.090 0.000 1.123 672 Y CA 0.154 58.173 58.100 -0.134 0.000 1.227 672 Y CB 0.355 38.707 38.460 -0.180 0.000 1.012 672 Y HN 0.267 nan 8.280 nan 0.000 0.552 673 L N -0.093 121.150 121.223 0.034 0.000 2.333 673 L HA 0.530 4.871 4.340 0.001 0.000 0.269 673 L C -0.541 176.389 176.870 0.099 0.000 1.010 673 L CA -0.519 54.351 54.840 0.051 0.000 0.818 673 L CB 2.151 44.189 42.059 -0.035 0.000 1.306 673 L HN -0.156 nan 8.230 nan 0.000 0.430 674 S N 2.960 118.766 115.700 0.177 0.000 2.543 674 S HA 0.546 5.016 4.470 0.001 0.000 0.274 674 S C -2.814 171.783 174.600 -0.004 0.000 1.149 674 S CA -0.910 57.369 58.200 0.131 0.000 0.866 674 S CB 1.932 65.156 63.200 0.040 0.000 1.111 674 S HN 0.318 nan 8.310 nan 0.000 0.457 675 P HA 0.141 nan 4.420 nan 0.000 0.262 675 P C -1.009 176.034 177.300 -0.428 0.000 1.182 675 P CA 0.185 62.894 63.100 -0.653 0.000 0.761 675 P CB 0.159 31.228 31.700 -1.051 0.000 0.795 676 D N 2.900 123.104 120.400 -0.325 0.000 2.498 676 D HA 0.034 4.674 4.640 0.001 0.000 0.229 676 D C 1.035 177.302 176.300 -0.055 0.000 1.188 676 D CA 0.120 54.044 54.000 -0.127 0.000 1.028 676 D CB -0.523 40.245 40.800 -0.053 0.000 1.087 676 D HN 0.273 nan 8.370 nan 0.000 0.510 677 L N 1.617 122.791 121.223 -0.081 0.000 2.563 677 L HA -0.175 4.165 4.340 0.001 0.000 0.230 677 L C 1.800 178.692 176.870 0.036 0.000 1.162 677 L CA 0.877 55.718 54.840 0.002 0.000 0.812 677 L CB -0.634 41.406 42.059 -0.033 0.000 0.935 677 L HN 0.360 nan 8.230 nan 0.000 0.451 678 S N -1.527 114.185 115.700 0.020 0.000 2.768 678 S HA 0.087 4.557 4.470 0.001 0.000 0.246 678 S C 1.063 175.675 174.600 0.021 0.000 1.006 678 S CA -0.292 57.916 58.200 0.014 0.000 1.075 678 S CB -0.066 63.135 63.200 0.002 0.000 0.786 678 S HN 0.445 nan 8.310 nan 0.000 0.468 679 K N 0.650 121.078 120.400 0.047 0.000 2.450 679 K HA 0.197 4.517 4.320 0.001 0.000 0.206 679 K C 0.320 176.912 176.600 -0.014 0.000 1.148 679 K CA 0.210 56.510 56.287 0.021 0.000 1.014 679 K CB 0.929 33.456 32.500 0.045 0.000 0.966 679 K HN 0.471 nan 8.250 nan 0.000 0.566 680 V N 1.332 121.249 119.914 0.005 0.000 2.720 680 V HA 0.009 4.130 4.120 0.001 0.000 0.307 680 V C 0.298 176.373 176.094 -0.032 0.000 1.071 680 V CA -0.528 61.756 62.300 -0.027 0.000 1.199 680 V CB -0.066 31.754 31.823 -0.005 0.000 0.900 680 V HN 0.181 nan 8.190 nan 0.000 0.494 681 R N 3.692 124.165 120.500 -0.044 0.000 2.740 681 R HA 0.003 4.344 4.340 0.001 0.000 0.263 681 R C 2.012 178.299 176.300 -0.022 0.000 0.997 681 R CA 0.633 56.713 56.100 -0.033 0.000 1.108 681 R CB 0.225 30.506 30.300 -0.031 0.000 0.969 681 R HN 1.157 nan 8.270 nan 0.000 0.431 682 S N 1.695 117.384 115.700 -0.018 0.000 2.389 682 S HA -0.250 4.220 4.470 0.001 0.000 0.231 682 S C 1.251 175.844 174.600 -0.011 0.000 1.052 682 S CA 1.856 60.048 58.200 -0.013 0.000 1.053 682 S CB -0.332 62.861 63.200 -0.012 0.000 0.886 682 S HN 0.842 nan 8.310 nan 0.000 0.456 683 N N 0.464 119.157 118.700 -0.011 0.000 2.280 683 N HA 0.072 4.812 4.740 0.001 0.000 0.192 683 N C 0.379 175.883 175.510 -0.011 0.000 1.109 683 N CA 0.129 53.174 53.050 -0.009 0.000 0.855 683 N CB -1.122 37.361 38.487 -0.007 0.000 0.974 683 N HN 0.500 nan 8.380 nan 0.000 0.482 684 C N 3.156 122.447 119.300 -0.015 0.000 2.517 684 C HA 0.140 4.601 4.460 0.001 0.000 0.403 684 C C -1.926 173.056 174.990 -0.013 0.000 1.467 684 C CA -1.132 57.875 59.018 -0.018 0.000 1.542 684 C CB -0.929 26.797 27.740 -0.023 0.000 2.482 684 C HN 0.309 nan 8.230 nan 0.000 0.610 685 P HA 0.011 nan 4.420 nan 0.000 0.260 685 P C 0.515 177.811 177.300 -0.006 0.000 1.172 685 P CA 0.555 63.651 63.100 -0.007 0.000 0.760 685 P CB 0.396 32.093 31.700 -0.005 0.000 0.773 686 K N 2.998 123.396 120.400 -0.004 0.000 2.211 686 K HA -0.158 4.163 4.320 0.001 0.000 0.204 686 K C 1.757 178.356 176.600 -0.002 0.000 1.047 686 K CA 1.626 57.911 56.287 -0.003 0.000 0.935 686 K CB -0.427 32.072 32.500 -0.002 0.000 0.728 686 K HN 0.470 nan 8.250 nan 0.000 0.452 687 A N 1.115 123.935 122.820 0.000 0.000 2.015 687 A HA -0.146 4.175 4.320 0.001 0.000 0.219 687 A C 2.085 179.671 177.584 0.003 0.000 1.163 687 A CA 1.170 53.209 52.037 0.003 0.000 0.646 687 A CB -0.237 18.767 19.000 0.007 0.000 0.806 687 A HN 0.225 nan 8.150 nan 0.000 0.448 688 M N -0.285 119.314 119.600 -0.002 0.000 2.142 688 M HA 0.077 4.558 4.480 0.001 0.000 0.256 688 M C 1.968 178.260 176.300 -0.014 0.000 1.098 688 M CA 2.159 57.454 55.300 -0.008 0.000 1.151 688 M CB -0.442 32.148 32.600 -0.016 0.000 1.299 688 M HN 0.278 nan 8.290 nan 0.000 0.431 689 K N -0.306 120.086 120.400 -0.014 0.000 2.207 689 K HA -0.309 4.011 4.320 0.001 0.000 0.208 689 K C 2.220 178.812 176.600 -0.013 0.000 1.046 689 K CA 2.135 58.415 56.287 -0.011 0.000 0.929 689 K CB -0.263 32.234 32.500 -0.006 0.000 0.720 689 K HN 0.405 nan 8.250 nan 0.000 0.463 690 R N 0.406 120.900 120.500 -0.009 0.000 2.070 690 R HA -0.169 4.172 4.340 0.001 0.000 0.232 690 R C 2.391 178.685 176.300 -0.010 0.000 1.138 690 R CA 1.683 57.779 56.100 -0.007 0.000 0.936 690 R CB -0.497 29.802 30.300 -0.002 0.000 0.839 690 R HN 0.272 nan 8.270 nan 0.000 0.429 691 L N 1.059 122.278 121.223 -0.006 0.000 2.042 691 L HA -0.159 4.182 4.340 0.001 0.000 0.210 691 L C 2.289 179.145 176.870 -0.024 0.000 1.076 691 L CA 1.931 56.769 54.840 -0.004 0.000 0.749 691 L CB -0.646 41.421 42.059 0.013 0.000 0.893 691 L HN 0.415 nan 8.230 nan 0.000 0.432 692 M N -0.699 118.876 119.600 -0.042 0.000 2.163 692 M HA -0.294 4.187 4.480 0.001 0.000 0.258 692 M C 2.200 178.459 176.300 -0.069 0.000 1.071 692 M CA 2.644 57.901 55.300 -0.070 0.000 1.093 692 M CB -0.327 32.243 32.600 -0.049 0.000 1.285 692 M HN 0.419 nan 8.290 nan 0.000 0.420 693 A N -0.428 122.362 122.820 -0.049 0.000 1.978 693 A HA -0.189 4.132 4.320 0.001 0.000 0.220 693 A C 1.873 179.441 177.584 -0.027 0.000 1.170 693 A CA 1.753 53.764 52.037 -0.045 0.000 0.636 693 A CB -0.810 18.171 19.000 -0.031 0.000 0.810 693 A HN 0.593 nan 8.150 nan 0.000 0.448 694 E N -0.350 119.839 120.200 -0.019 0.000 2.160 694 E HA -0.164 4.187 4.350 0.001 0.000 0.195 694 E C 2.075 178.676 176.600 0.001 0.000 0.991 694 E CA 1.301 57.698 56.400 -0.006 0.000 0.810 694 E CB -0.503 29.195 29.700 -0.003 0.000 0.742 694 E HN 0.700 nan 8.360 nan 0.000 0.466 695 C N -0.287 119.005 119.300 -0.014 0.000 2.538 695 C HA 0.084 4.545 4.460 0.001 0.000 0.281 695 C C 2.529 177.530 174.990 0.017 0.000 1.320 695 C CA -0.162 58.856 59.018 -0.000 0.000 1.714 695 C CB -0.982 26.745 27.740 -0.021 0.000 2.095 695 C HN 0.336 nan 8.230 nan 0.000 0.497 696 L N 1.118 122.296 121.223 -0.075 0.000 2.642 696 L HA -0.057 4.283 4.340 0.001 0.000 0.236 696 L C 0.787 177.747 176.870 0.149 0.000 1.169 696 L CA 0.607 55.393 54.840 -0.090 0.000 0.851 696 L CB -0.764 41.175 42.059 -0.199 0.000 0.968 696 L HN 0.342 nan 8.230 nan 0.000 0.453 697 K N 1.614 122.078 120.400 0.106 0.000 2.473 697 K HA -0.100 4.221 4.320 0.001 0.000 0.277 697 K C 1.054 177.730 176.600 0.126 0.000 1.052 697 K CA 0.497 56.838 56.287 0.090 0.000 1.114 697 K CB 0.558 33.093 32.500 0.058 0.000 0.869 697 K HN 0.256 nan 8.250 nan 0.000 0.481 698 K N 2.295 122.741 120.400 0.078 0.000 2.211 698 K HA -0.111 4.209 4.320 0.001 0.000 0.203 698 K C 0.242 176.833 176.600 -0.016 0.000 1.050 698 K CA 1.195 57.495 56.287 0.023 0.000 0.945 698 K CB 0.074 32.570 32.500 -0.006 0.000 0.732 698 K HN 0.382 nan 8.250 nan 0.000 0.451 699 K N 1.398 121.799 120.400 0.001 0.000 2.276 699 K HA 0.127 4.447 4.320 0.001 0.000 0.283 699 K C 0.732 177.332 176.600 -0.001 0.000 1.044 699 K CA -0.386 55.895 56.287 -0.012 0.000 0.944 699 K CB 1.401 33.897 32.500 -0.006 0.000 1.012 699 K HN -0.017 nan 8.250 nan 0.000 0.472 700 R N 2.620 123.110 120.500 -0.016 0.000 2.088 700 R HA -0.177 4.164 4.340 0.001 0.000 0.232 700 R C 0.359 176.664 176.300 0.009 0.000 1.136 700 R CA 2.437 58.535 56.100 -0.004 0.000 0.926 700 R CB -0.285 30.000 30.300 -0.023 0.000 0.837 700 R HN 0.734 nan 8.270 nan 0.000 0.429 701 D N -0.138 120.260 120.400 -0.003 0.000 2.407 701 D HA -0.095 4.545 4.640 0.001 0.000 0.234 701 D C 0.973 177.275 176.300 0.004 0.000 1.029 701 D CA 0.544 54.542 54.000 -0.003 0.000 0.937 701 D CB 0.045 40.838 40.800 -0.013 0.000 0.882 701 D HN 0.440 nan 8.370 nan 0.000 0.531 702 E N -0.157 120.050 120.200 0.011 0.000 2.481 702 E HA 0.097 4.447 4.350 0.001 0.000 0.198 702 E C 0.212 176.824 176.600 0.021 0.000 1.027 702 E CA -0.202 56.205 56.400 0.013 0.000 0.900 702 E CB 0.494 30.202 29.700 0.012 0.000 0.993 702 E HN 0.164 nan 8.360 nan 0.000 0.482 703 R N 1.621 122.139 120.500 0.030 0.000 2.500 703 R HA 0.313 4.654 4.340 0.001 0.000 0.277 703 R C -2.317 173.994 176.300 0.018 0.000 1.026 703 R CA -1.696 54.424 56.100 0.034 0.000 1.058 703 R CB 0.689 31.028 30.300 0.065 0.000 1.078 703 R HN 0.027 nan 8.270 nan 0.000 0.509 704 P HA 0.200 nan 4.420 nan 0.000 0.284 704 P C -0.363 176.917 177.300 -0.034 0.000 1.258 704 P CA -0.427 62.665 63.100 -0.013 0.000 0.824 704 P CB 0.944 32.630 31.700 -0.023 0.000 1.038 705 L N 1.064 122.300 121.223 0.023 0.000 2.470 705 L HA 0.146 4.486 4.340 0.001 0.000 0.243 705 L C 1.837 178.707 176.870 -0.000 0.000 1.227 705 L CA -0.391 54.505 54.840 0.093 0.000 0.824 705 L CB -0.313 41.851 42.059 0.174 0.000 1.175 705 L HN 0.282 nan 8.230 nan 0.000 0.503 706 F N 0.256 120.274 119.950 0.114 0.000 2.367 706 F HA 0.035 4.563 4.527 0.001 0.000 0.298 706 F C -0.554 175.249 175.800 0.006 0.000 1.094 706 F CA 0.592 58.601 58.000 0.014 0.000 1.409 706 F CB -1.307 37.641 39.000 -0.086 0.000 1.064 706 F HN 0.385 nan 8.300 nan 0.000 0.528 707 P HA -0.230 nan 4.420 nan 0.000 0.216 707 P C 1.552 178.909 177.300 0.094 0.000 1.150 707 P CA 1.570 64.744 63.100 0.124 0.000 0.837 707 P CB -0.066 31.696 31.700 0.103 0.000 0.786 708 Q N -0.840 119.007 119.800 0.077 0.000 2.137 708 Q HA -0.073 4.268 4.340 0.001 0.000 0.198 708 Q C 2.073 178.104 176.000 0.051 0.000 0.960 708 Q CA 0.867 56.701 55.803 0.052 0.000 0.847 708 Q CB -0.347 28.412 28.738 0.034 0.000 0.915 708 Q HN 0.210 nan 8.270 nan 0.000 0.448 709 I N 0.635 121.230 120.570 0.041 0.000 2.142 709 I HA -0.309 3.861 4.170 0.001 0.000 0.240 709 I C 2.353 178.549 176.117 0.132 0.000 1.078 709 I CA 0.721 62.057 61.300 0.060 0.000 1.343 709 I CB -0.314 37.652 38.000 -0.057 0.000 1.046 709 I HN 0.294 nan 8.210 nan 0.000 0.405 710 L N 1.384 122.701 121.223 0.157 0.000 1.990 710 L HA -0.246 4.094 4.340 0.001 0.000 0.213 710 L C 2.614 179.538 176.870 0.090 0.000 1.072 710 L CA 2.378 57.294 54.840 0.126 0.000 0.755 710 L CB -0.942 41.176 42.059 0.098 0.000 0.889 710 L HN 0.241 nan 8.230 nan 0.000 0.432 711 A N -1.852 121.012 122.820 0.074 0.000 1.917 711 A HA -0.270 4.050 4.320 0.001 0.000 0.219 711 A C 2.503 180.119 177.584 0.053 0.000 1.182 711 A CA 2.184 54.254 52.037 0.056 0.000 0.633 711 A CB -1.177 17.851 19.000 0.047 0.000 0.819 711 A HN 0.566 nan 8.150 nan 0.000 0.448 712 S N -0.443 115.293 115.700 0.060 0.000 2.344 712 S HA -0.147 4.324 4.470 0.001 0.000 0.217 712 S C 1.905 176.540 174.600 0.058 0.000 1.033 712 S CA 1.473 59.705 58.200 0.054 0.000 1.017 712 S CB -0.534 62.699 63.200 0.056 0.000 0.941 712 S HN 0.487 nan 8.310 nan 0.000 0.430 713 I N 1.315 121.934 120.570 0.081 0.000 2.087 713 I HA -0.282 3.888 4.170 0.001 0.000 0.240 713 I C 2.675 178.826 176.117 0.056 0.000 1.054 713 I CA 2.150 63.498 61.300 0.079 0.000 1.311 713 I CB -0.633 37.442 38.000 0.125 0.000 1.024 713 I HN 0.509 nan 8.210 nan 0.000 0.402 714 E N 0.876 121.110 120.200 0.057 0.000 2.065 714 E HA -0.314 4.036 4.350 0.001 0.000 0.201 714 E C 2.138 178.757 176.600 0.032 0.000 1.016 714 E CA 2.109 58.534 56.400 0.041 0.000 0.818 714 E CB -0.185 29.540 29.700 0.040 0.000 0.749 714 E HN 0.365 nan 8.360 nan 0.000 0.453 715 L N 1.376 122.618 121.223 0.032 0.000 1.944 715 L HA -0.175 4.165 4.340 0.001 0.000 0.218 715 L C 1.700 178.583 176.870 0.022 0.000 1.075 715 L CA 2.030 56.885 54.840 0.025 0.000 0.767 715 L CB -1.226 40.849 42.059 0.025 0.000 0.890 715 L HN 0.351 nan 8.230 nan 0.000 0.434 716 L N -1.745 119.492 121.223 0.023 0.000 3.168 716 L HA 0.438 4.779 4.340 0.001 0.000 0.253 716 L C 0.920 177.799 176.870 0.016 0.000 1.384 716 L CA 1.006 55.857 54.840 0.018 0.000 1.131 716 L CB -1.491 40.579 42.059 0.018 0.000 1.552 716 L HN 0.339 nan 8.230 nan 0.000 0.431 717 A N 1.112 123.941 122.820 0.016 0.000 1.773 717 A HA 0.144 4.465 4.320 0.001 0.000 0.210 717 A C 2.199 179.789 177.584 0.010 0.000 1.775 717 A CA 0.282 52.327 52.037 0.013 0.000 1.157 717 A CB -0.069 18.942 19.000 0.017 0.000 1.119 717 A HN 0.496 nan 8.150 nan 0.000 0.501 718 R N 1.420 121.927 120.500 0.012 0.000 2.200 718 R HA -0.035 4.306 4.340 0.001 0.000 0.234 718 R C 0.505 176.811 176.300 0.009 0.000 1.127 718 R CA 1.525 57.632 56.100 0.010 0.000 0.989 718 R CB -0.725 29.582 30.300 0.012 0.000 0.869 718 R HN 0.425 nan 8.270 nan 0.000 0.459 719 S N 0.168 115.873 115.700 0.009 0.000 3.681 719 S HA 0.420 4.891 4.470 0.001 0.000 0.203 719 S C 0.212 174.815 174.600 0.005 0.000 1.408 719 S CA -0.791 57.413 58.200 0.007 0.000 0.942 719 S CB 1.099 64.303 63.200 0.008 0.000 1.437 719 S HN 0.365 nan 8.310 nan 0.000 0.482 720 L N 1.229 122.455 121.223 0.005 0.000 4.993 720 L HA 0.282 4.623 4.340 0.001 0.000 0.513 720 L C -1.887 174.985 176.870 0.003 0.000 0.786 720 L CA 0.303 55.145 54.840 0.004 0.000 2.129 720 L CB -1.082 40.979 42.059 0.003 0.000 2.129 720 L HN 0.353 nan 8.230 nan 0.000 0.597 721 P HA -0.006 nan 4.420 nan 0.000 0.213 721 P C 0.042 177.345 177.300 0.004 0.000 1.169 721 P CA 0.896 63.999 63.100 0.004 0.000 0.885 721 P CB -0.003 31.700 31.700 0.005 0.000 0.779 722 K N 0.000 120.402 120.400 0.004 0.000 2.780 722 K HA 0.000 4.321 4.320 0.001 0.000 0.191 722 K CA 0.000 56.289 56.287 0.003 0.000 0.838 722 K CB 0.000 32.502 32.500 0.004 0.000 1.064 722 K HN 0.000 nan 8.250 nan 0.000 0.543