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 3q7c_1_A DATA FIRST_RESID 360 DATA SEQUENCE GFTAGLTYSQ LMTLKDAMLQ LDPNAKTWMD IEGRPEDPVE IALYQPSSGC DATA SEQUENCE YIHFFREPTD LKQFKQDAKY SHGIDVTDLF ATQPGLTSAV IDALPRNMVI DATA SEQUENCE TCQGSDDIRK LLESQGRKDI KLIDIALSKT DSRKYENAVW DQYKDLCHMH DATA SEQUENCE TGVVVEKKKR GGKEEITPHC ALMDCIMFDA AVSGGLNTXV LRAVLPRDMV DATA SEQUENCE FRTSTPRVVL 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 360 G HA2 0.000 nan 3.960 nan 0.000 0.244 360 G HA3 0.000 4.023 3.960 0.106 0.000 0.244 360 G C 0.000 174.970 174.900 0.116 0.000 0.946 360 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 361 F N -2.025 117.938 119.950 0.021 0.000 2.713 361 F HA 0.792 5.381 4.527 0.104 0.000 0.311 361 F C -0.511 175.302 175.800 0.021 0.000 1.141 361 F CA -1.487 56.530 58.000 0.029 0.000 0.939 361 F CB 0.815 39.833 39.000 0.031 0.000 1.325 361 F HN -0.088 nan 8.300 nan 0.000 0.453 362 T N 2.425 117.142 114.554 0.272 0.000 2.723 362 T HA 0.631 5.044 4.350 0.106 0.000 0.297 362 T C 0.284 175.165 174.700 0.302 0.000 0.925 362 T CA -0.103 62.092 62.100 0.159 0.000 1.030 362 T CB 0.471 69.389 68.868 0.083 0.000 0.905 362 T HN 0.902 nan 8.240 nan 0.000 0.502 363 A N 2.747 125.717 122.820 0.249 0.000 2.445 363 A HA 0.591 4.974 4.320 0.106 0.000 0.242 363 A C 1.607 179.285 177.584 0.158 0.000 1.075 363 A CA 0.333 52.561 52.037 0.319 0.000 0.777 363 A CB -0.542 18.592 19.000 0.223 0.000 1.013 363 A HN 1.359 nan 8.150 nan 0.000 0.493 364 G N 0.112 108.988 108.800 0.127 0.000 2.640 364 G HA2 -0.201 3.823 3.960 0.106 0.000 0.226 364 G HA3 -0.201 3.823 3.960 0.106 0.000 0.226 364 G C 0.004 174.925 174.900 0.036 0.000 1.222 364 G CA 0.489 45.626 45.100 0.063 0.000 0.729 364 G HN 0.976 nan 8.290 nan 0.000 0.516 365 L N 2.749 123.993 121.223 0.035 0.000 2.307 365 L HA 0.605 5.008 4.340 0.106 0.000 0.282 365 L C 1.314 178.199 176.870 0.026 0.000 1.051 365 L CA 0.287 55.133 54.840 0.011 0.000 0.804 365 L CB 1.494 43.541 42.059 -0.019 0.000 1.197 365 L HN 0.522 nan 8.230 nan 0.000 0.431 366 T N -1.209 113.358 114.554 0.021 0.000 2.813 366 T HA 0.057 4.470 4.350 0.106 0.000 0.297 366 T C 1.144 175.885 174.700 0.068 0.000 1.036 366 T CA -0.107 62.022 62.100 0.048 0.000 1.044 366 T CB 0.364 69.257 68.868 0.041 0.000 0.993 366 T HN 0.486 nan 8.240 nan 0.000 0.535 367 Y N 1.767 122.062 120.300 -0.009 0.000 2.114 367 Y HA -0.229 4.384 4.550 0.106 0.000 0.282 367 Y C 2.892 178.788 175.900 -0.006 0.000 1.165 367 Y CA 2.649 60.747 58.100 -0.004 0.000 1.148 367 Y CB -0.694 37.764 38.460 -0.005 0.000 0.972 367 Y HN 0.847 nan 8.280 nan 0.000 0.504 368 S N -0.671 115.092 115.700 0.104 0.000 2.383 368 S HA -0.249 4.285 4.470 0.106 0.000 0.227 368 S C 1.824 176.393 174.600 -0.052 0.000 1.026 368 S CA 1.384 59.600 58.200 0.025 0.000 0.981 368 S CB -0.626 62.610 63.200 0.061 0.000 0.818 368 S HN 0.649 nan 8.310 nan 0.000 0.472 369 Q N 0.299 120.073 119.800 -0.043 0.000 2.084 369 Q HA 0.003 4.406 4.340 0.106 0.000 0.202 369 Q C 2.239 178.175 176.000 -0.107 0.000 0.978 369 Q CA 1.342 57.109 55.803 -0.060 0.000 0.844 369 Q CB -0.389 28.324 28.738 -0.042 0.000 0.898 369 Q HN 0.489 nan 8.270 nan 0.000 0.426 370 L N 0.222 121.356 121.223 -0.148 0.000 2.046 370 L HA -0.172 4.231 4.340 0.106 0.000 0.208 370 L C 2.065 178.793 176.870 -0.237 0.000 1.077 370 L CA 1.641 56.365 54.840 -0.193 0.000 0.747 370 L CB -0.292 41.632 42.059 -0.226 0.000 0.896 370 L HN 0.224 nan 8.230 nan 0.000 0.432 371 M N -1.383 118.026 119.600 -0.317 0.000 2.175 371 M HA -0.110 4.433 4.480 0.106 0.000 0.264 371 M C 2.191 178.408 176.300 -0.139 0.000 1.063 371 M CA 1.640 56.786 55.300 -0.257 0.000 1.119 371 M CB -1.764 30.671 32.600 -0.275 0.000 1.377 371 M HN 0.225 nan 8.290 nan 0.000 0.415 372 T N 1.546 116.033 114.554 -0.111 0.000 2.746 372 T HA -0.130 4.283 4.350 0.106 0.000 0.267 372 T C 1.863 176.515 174.700 -0.081 0.000 1.039 372 T CA 1.225 63.280 62.100 -0.075 0.000 1.142 372 T CB -0.360 68.473 68.868 -0.058 0.000 0.866 372 T HN 0.263 nan 8.240 nan 0.000 0.444 373 L N 1.148 122.310 121.223 -0.101 0.000 2.017 373 L HA 0.006 4.409 4.340 0.106 0.000 0.208 373 L C 2.222 179.036 176.870 -0.095 0.000 1.073 373 L CA 1.832 56.609 54.840 -0.106 0.000 0.745 373 L CB -0.477 41.506 42.059 -0.128 0.000 0.894 373 L HN 0.053 nan 8.230 nan 0.000 0.432 374 K N -0.426 119.913 120.400 -0.102 0.000 2.057 374 K HA -0.172 4.212 4.320 0.106 0.000 0.207 374 K C 1.771 178.333 176.600 -0.064 0.000 1.049 374 K CA 1.608 57.844 56.287 -0.084 0.000 0.931 374 K CB -0.313 32.129 32.500 -0.096 0.000 0.714 374 K HN 0.416 nan 8.250 nan 0.000 0.440 375 D N 0.657 121.019 120.400 -0.064 0.000 2.117 375 D HA -0.139 4.564 4.640 0.106 0.000 0.197 375 D C 1.840 178.115 176.300 -0.042 0.000 0.987 375 D CA 1.320 55.292 54.000 -0.046 0.000 0.829 375 D CB -0.253 40.522 40.800 -0.042 0.000 0.961 375 D HN 0.194 nan 8.370 nan 0.000 0.460 376 A N 1.068 123.858 122.820 -0.050 0.000 1.902 376 A HA -0.159 4.224 4.320 0.106 0.000 0.217 376 A C 2.137 179.694 177.584 -0.044 0.000 1.181 376 A CA 1.322 53.330 52.037 -0.048 0.000 0.623 376 A CB -0.440 18.526 19.000 -0.057 0.000 0.818 376 A HN 0.097 nan 8.150 nan 0.000 0.443 377 M N -0.455 119.117 119.600 -0.047 0.000 2.358 377 M HA 0.004 4.547 4.480 0.106 0.000 0.264 377 M C 1.712 177.995 176.300 -0.028 0.000 1.064 377 M CA 0.947 56.226 55.300 -0.036 0.000 1.093 377 M CB -1.132 31.443 32.600 -0.041 0.000 1.401 377 M HN 0.378 nan 8.290 nan 0.000 0.440 378 L N -0.446 120.760 121.223 -0.029 0.000 2.551 378 L HA -0.153 4.251 4.340 0.106 0.000 0.228 378 L C 2.128 178.986 176.870 -0.020 0.000 1.153 378 L CA 0.442 55.268 54.840 -0.023 0.000 0.851 378 L CB -0.424 41.621 42.059 -0.023 0.000 0.959 378 L HN 0.387 nan 8.230 nan 0.000 0.451 379 Q N -0.136 119.651 119.800 -0.022 0.000 2.369 379 Q HA 0.027 4.430 4.340 0.106 0.000 0.206 379 Q C 0.436 176.427 176.000 -0.016 0.000 0.963 379 Q CA 0.320 56.111 55.803 -0.020 0.000 0.894 379 Q CB 0.146 28.869 28.738 -0.025 0.000 0.965 379 Q HN 0.481 nan 8.270 nan 0.000 0.475 380 L N 1.879 123.094 121.223 -0.015 0.000 2.416 380 L HA 0.059 4.462 4.340 0.106 0.000 0.272 380 L C 0.242 177.103 176.870 -0.015 0.000 1.161 380 L CA -0.497 54.336 54.840 -0.011 0.000 0.845 380 L CB 0.270 42.326 42.059 -0.006 0.000 1.119 380 L HN 0.006 nan 8.230 nan 0.000 0.464 381 D N 4.948 125.337 120.400 -0.018 0.000 2.339 381 D HA 0.120 4.823 4.640 0.106 0.000 0.256 381 D C -1.737 174.548 176.300 -0.024 0.000 1.214 381 D CA -1.955 52.033 54.000 -0.021 0.000 0.877 381 D CB 1.592 42.377 40.800 -0.025 0.000 1.111 381 D HN 0.192 nan 8.370 nan 0.000 0.478 382 P HA -0.011 nan 4.420 nan 0.000 0.225 382 P C -0.072 177.210 177.300 -0.029 0.000 1.148 382 P CA 0.936 64.022 63.100 -0.023 0.000 0.779 382 P CB 0.252 31.940 31.700 -0.020 0.000 0.780 383 N N -1.510 117.171 118.700 -0.031 0.000 2.184 383 N HA 0.211 5.015 4.740 0.106 0.000 0.206 383 N C 0.303 175.785 175.510 -0.046 0.000 1.151 383 N CA -0.280 52.748 53.050 -0.037 0.000 0.878 383 N CB 0.236 38.705 38.487 -0.031 0.000 1.014 383 N HN 0.007 nan 8.380 nan 0.000 0.512 384 A N 1.226 124.018 122.820 -0.047 0.000 2.351 384 A HA 0.154 4.537 4.320 0.106 0.000 0.257 384 A C 0.373 177.910 177.584 -0.078 0.000 1.087 384 A CA -0.346 51.657 52.037 -0.057 0.000 0.798 384 A CB 0.327 19.294 19.000 -0.055 0.000 1.033 384 A HN 0.192 nan 8.150 nan 0.000 0.488 385 K N 0.862 121.207 120.400 -0.092 0.000 2.491 385 K HA 0.128 4.512 4.320 0.106 0.000 0.279 385 K C -0.903 175.616 176.600 -0.136 0.000 1.026 385 K CA 0.883 57.087 56.287 -0.138 0.000 1.070 385 K CB 0.021 32.446 32.500 -0.124 0.000 0.887 385 K HN 0.617 nan 8.250 nan 0.000 0.481 386 T N 4.791 119.241 114.554 -0.174 0.000 2.965 386 T HA 0.216 4.629 4.350 0.106 0.000 0.306 386 T C -1.197 173.441 174.700 -0.103 0.000 0.991 386 T CA -0.567 61.484 62.100 -0.081 0.000 1.001 386 T CB 0.206 69.049 68.868 -0.043 0.000 0.984 386 T HN 0.494 nan 8.240 nan 0.000 0.446 387 W N 3.303 124.609 121.300 0.010 0.000 2.313 387 W HA 0.701 5.423 4.660 0.103 0.000 0.328 387 W C 0.275 176.837 176.519 0.071 0.000 1.197 387 W CA -0.765 56.619 57.345 0.066 0.000 1.235 387 W CB 0.885 30.424 29.460 0.131 0.000 1.158 387 W HN 0.374 nan 8.180 nan 0.000 0.578 388 M N 2.534 122.326 119.600 0.320 0.000 2.446 388 M HA 0.353 4.897 4.480 0.106 0.000 0.294 388 M C -1.981 174.446 176.300 0.211 0.000 1.158 388 M CA -0.338 55.086 55.300 0.206 0.000 0.899 388 M CB 2.045 34.717 32.600 0.120 0.000 1.687 388 M HN 0.518 nan 8.290 nan 0.000 0.455 389 D N 3.259 123.736 120.400 0.128 0.000 2.736 389 D HA 0.689 5.392 4.640 0.106 0.000 0.223 389 D C -1.607 174.712 176.300 0.030 0.000 1.231 389 D CA -0.500 53.566 54.000 0.110 0.000 0.818 389 D CB 2.263 43.120 40.800 0.095 0.000 1.587 389 D HN 0.660 nan 8.370 nan 0.000 0.463 390 I N -1.280 119.317 120.570 0.044 0.000 2.934 390 I HA 0.705 4.939 4.170 0.106 0.000 0.306 390 I C -1.120 175.035 176.117 0.064 0.000 1.110 390 I CA -0.762 60.544 61.300 0.011 0.000 1.019 390 I CB 2.277 40.283 38.000 0.011 0.000 1.227 390 I HN 0.101 nan 8.210 nan 0.000 0.434 391 E N 2.567 122.806 120.200 0.064 0.000 2.195 391 E HA 0.708 5.121 4.350 0.106 0.000 0.271 391 E C -0.038 176.655 176.600 0.155 0.000 0.923 391 E CA -0.176 56.319 56.400 0.157 0.000 0.790 391 E CB 1.814 31.633 29.700 0.199 0.000 1.155 391 E HN 1.132 nan 8.360 nan 0.000 0.402 392 G N 1.991 110.935 108.800 0.239 0.000 2.699 392 G HA2 -0.195 3.828 3.960 0.106 0.000 0.686 392 G HA3 -0.195 3.828 3.960 0.106 0.000 0.686 392 G C -0.567 174.425 174.900 0.154 0.000 1.301 392 G CA -0.885 44.346 45.100 0.219 0.000 0.816 392 G HN 0.439 nan 8.290 nan 0.000 0.595 393 R N 1.831 122.415 120.500 0.141 0.000 2.738 393 R HA 0.295 4.698 4.340 0.106 0.000 0.268 393 R C -1.034 175.321 176.300 0.091 0.000 1.062 393 R CA -0.801 55.363 56.100 0.106 0.000 1.158 393 R CB 0.714 31.072 30.300 0.096 0.000 1.046 393 R HN 0.420 nan 8.270 nan 0.000 0.493 394 P HA -0.117 nan 4.420 nan 0.000 0.220 394 P C -0.002 177.335 177.300 0.062 0.000 1.148 394 P CA 1.272 64.409 63.100 0.063 0.000 0.803 394 P CB 0.294 32.026 31.700 0.053 0.000 0.782 395 E N -0.544 119.695 120.200 0.064 0.000 2.427 395 E HA -0.045 4.368 4.350 0.106 0.000 0.196 395 E C 0.513 177.156 176.600 0.073 0.000 1.028 395 E CA 0.766 57.203 56.400 0.062 0.000 0.864 395 E CB -0.300 29.434 29.700 0.057 0.000 0.813 395 E HN 0.150 nan 8.360 nan 0.000 0.514 396 D N -0.390 120.063 120.400 0.088 0.000 3.220 396 D HA 0.094 4.798 4.640 0.106 0.000 0.309 396 D C -2.771 173.603 176.300 0.124 0.000 1.276 396 D CA -1.734 52.329 54.000 0.106 0.000 0.736 396 D CB 0.498 41.370 40.800 0.120 0.000 1.304 396 D HN -0.112 nan 8.370 nan 0.000 0.582 397 P HA 0.103 nan 4.420 nan 0.000 0.275 397 P C 0.854 178.207 177.300 0.088 0.000 1.228 397 P CA -0.345 62.806 63.100 0.085 0.000 0.786 397 P CB 1.948 33.672 31.700 0.040 0.000 0.927 398 V N -1.487 118.478 119.914 0.085 0.000 3.612 398 V HA 0.373 4.556 4.120 0.106 0.000 0.268 398 V C 0.489 176.598 176.094 0.026 0.000 1.365 398 V CA 0.458 62.823 62.300 0.107 0.000 1.044 398 V CB -0.223 31.736 31.823 0.226 0.000 0.820 398 V HN 0.534 nan 8.190 nan 0.000 0.444 399 E N 0.307 120.436 120.200 -0.118 0.000 2.278 399 E HA 0.659 5.072 4.350 0.106 0.000 0.272 399 E C -1.780 174.581 176.600 -0.398 0.000 0.890 399 E CA -0.682 55.487 56.400 -0.385 0.000 0.770 399 E CB 2.561 32.127 29.700 -0.223 0.000 1.212 399 E HN 0.458 nan 8.360 nan 0.000 0.415 400 I N 2.659 122.813 120.570 -0.693 0.000 2.545 400 I HA 0.690 4.923 4.170 0.106 0.000 0.292 400 I C -0.681 175.182 176.117 -0.423 0.000 1.040 400 I CA -0.791 60.161 61.300 -0.581 0.000 1.068 400 I CB 2.023 39.511 38.000 -0.852 0.000 1.251 400 I HN 0.581 nan 8.210 nan 0.000 0.424 401 A N 6.483 129.207 122.820 -0.161 0.000 2.449 401 A HA 0.928 5.311 4.320 0.106 0.000 0.302 401 A C -1.521 176.101 177.584 0.063 0.000 1.048 401 A CA -0.408 51.614 52.037 -0.024 0.000 0.708 401 A CB 1.599 20.535 19.000 -0.107 0.000 1.274 401 A HN 0.537 nan 8.150 nan 0.000 0.410 402 L N 1.344 122.658 121.223 0.151 0.000 2.370 402 L HA 0.686 5.089 4.340 0.106 0.000 0.266 402 L C -1.043 175.999 176.870 0.287 0.000 1.002 402 L CA -0.444 54.515 54.840 0.198 0.000 0.818 402 L CB 2.101 44.259 42.059 0.165 0.000 1.325 402 L HN 0.711 nan 8.230 nan 0.000 0.418 403 Y N 1.442 121.826 120.300 0.140 0.000 2.396 403 Y HA 0.463 5.076 4.550 0.105 0.000 0.332 403 Y C -1.345 174.653 175.900 0.163 0.000 1.034 403 Y CA -0.884 57.289 58.100 0.123 0.000 1.057 403 Y CB 1.811 40.278 38.460 0.011 0.000 1.220 403 Y HN 0.602 nan 8.280 nan 0.000 0.440 404 Q N 8.670 128.331 119.800 -0.232 0.000 2.431 404 Q HA 0.277 4.680 4.340 0.106 0.000 0.249 404 Q C -2.089 173.554 176.000 -0.595 0.000 1.025 404 Q CA -2.056 53.553 55.803 -0.323 0.000 0.835 404 Q CB 1.924 30.593 28.738 -0.114 0.000 1.207 404 Q HN 0.498 nan 8.270 nan 0.000 0.490 405 P HA -0.203 nan 4.420 nan 0.000 0.220 405 P C 1.291 178.474 177.300 -0.194 0.000 1.148 405 P CA 1.224 63.962 63.100 -0.604 0.000 0.803 405 P CB 0.314 31.812 31.700 -0.336 0.000 0.782 406 S N 0.912 116.527 115.700 -0.141 0.000 2.353 406 S HA -0.165 4.368 4.470 0.106 0.000 0.222 406 S C 2.216 176.795 174.600 -0.035 0.000 1.035 406 S CA 2.080 60.242 58.200 -0.063 0.000 1.025 406 S CB -1.651 61.518 63.200 -0.052 0.000 0.902 406 S HN 0.347 nan 8.310 nan 0.000 0.440 407 S N 0.288 115.964 115.700 -0.040 0.000 2.458 407 S HA 0.450 4.984 4.470 0.106 0.000 0.223 407 S C 1.797 176.416 174.600 0.033 0.000 1.019 407 S CA 0.645 58.843 58.200 -0.003 0.000 0.937 407 S CB -0.558 62.638 63.200 -0.006 0.000 0.788 407 S HN 1.640 nan 8.310 nan 0.000 0.511 408 G N 0.232 109.055 108.800 0.037 0.000 2.175 408 G HA2 -0.247 3.777 3.960 0.106 0.000 0.244 408 G HA3 -0.247 3.777 3.960 0.106 0.000 0.244 408 G C 0.159 175.201 174.900 0.236 0.000 0.982 408 G CA -0.210 44.991 45.100 0.168 0.000 0.641 408 G HN 0.663 nan 8.290 nan 0.000 0.527 409 C N 1.344 120.721 119.300 0.128 0.000 2.648 409 C HA 0.584 5.107 4.460 0.106 0.000 0.419 409 C C 0.435 175.574 174.990 0.248 0.000 1.352 409 C CA 0.461 59.544 59.018 0.108 0.000 1.816 409 C CB -1.636 26.123 27.740 0.032 0.000 2.598 409 C HN 0.668 nan 8.230 nan 0.000 0.598 410 Y N 1.402 121.774 120.300 0.121 0.000 2.492 410 Y HA 0.821 5.433 4.550 0.104 0.000 0.346 410 Y C -0.922 175.046 175.900 0.113 0.000 0.997 410 Y CA -1.615 56.565 58.100 0.133 0.000 1.025 410 Y CB 0.565 39.069 38.460 0.074 0.000 1.263 410 Y HN 0.496 nan 8.280 nan 0.000 0.454 411 I N 4.466 125.181 120.570 0.242 0.000 2.377 411 I HA 0.360 4.593 4.170 0.106 0.000 0.293 411 I C -0.749 175.597 176.117 0.382 0.000 0.987 411 I CA -0.501 60.937 61.300 0.230 0.000 1.185 411 I CB 1.301 39.434 38.000 0.221 0.000 1.341 411 I HN 0.830 nan 8.210 nan 0.000 0.455 412 H N 7.787 127.010 119.070 0.256 0.000 3.083 412 H HA 0.466 5.085 4.556 0.105 0.000 0.339 412 H C -1.821 173.583 175.328 0.127 0.000 1.020 412 H CA -0.559 55.558 56.048 0.115 0.000 1.360 412 H CB 1.600 31.492 29.762 0.217 0.000 1.811 412 H HN 0.556 nan 8.280 nan 0.000 0.493 413 F N 2.934 122.599 119.950 -0.476 0.000 2.831 413 F HA 0.706 5.295 4.527 0.104 0.000 0.318 413 F C -2.295 173.058 175.800 -0.746 0.000 1.174 413 F CA -1.048 56.639 58.000 -0.523 0.000 0.918 413 F CB 1.396 40.249 39.000 -0.245 0.000 1.364 413 F HN 0.204 nan 8.300 nan 0.000 0.475 414 F N 0.339 120.210 119.950 -0.131 0.000 2.620 414 F HA 0.782 5.368 4.527 0.098 0.000 0.320 414 F C -0.428 175.372 175.800 0.001 0.000 1.069 414 F CA -0.951 56.966 58.000 -0.139 0.000 0.953 414 F CB 2.434 41.347 39.000 -0.144 0.000 1.322 414 F HN 0.703 nan 8.300 nan 0.000 0.479 415 R N 1.136 121.760 120.500 0.206 0.000 2.584 415 R HA 0.292 4.695 4.340 0.106 0.000 0.276 415 R C -1.479 174.893 176.300 0.121 0.000 1.046 415 R CA -0.656 55.536 56.100 0.153 0.000 0.906 415 R CB 2.070 32.453 30.300 0.138 0.000 1.215 415 R HN 0.832 nan 8.270 nan 0.000 0.449 416 E N 4.811 125.067 120.200 0.093 0.000 2.360 416 E HA 0.197 4.611 4.350 0.106 0.000 0.269 416 E C -1.974 174.641 176.600 0.024 0.000 1.022 416 E CA -1.820 54.605 56.400 0.042 0.000 0.887 416 E CB 0.913 30.665 29.700 0.086 0.000 0.990 416 E HN 0.326 nan 8.360 nan 0.000 0.426 417 P HA 0.039 nan 4.420 nan 0.000 0.275 417 P C -0.043 177.277 177.300 0.034 0.000 1.228 417 P CA -0.227 62.889 63.100 0.027 0.000 0.786 417 P CB 1.392 33.105 31.700 0.023 0.000 0.927 418 T N -0.649 113.945 114.554 0.066 0.000 2.851 418 T HA -0.061 4.353 4.350 0.106 0.000 0.262 418 T C 0.600 175.339 174.700 0.066 0.000 1.043 418 T CA 1.358 63.493 62.100 0.058 0.000 1.140 418 T CB -0.421 68.483 68.868 0.060 0.000 0.872 418 T HN 0.479 nan 8.240 nan 0.000 0.446 419 D N 1.149 121.606 120.400 0.095 0.000 2.443 419 D HA 0.162 4.866 4.640 0.106 0.000 0.221 419 D C 0.734 177.127 176.300 0.154 0.000 1.097 419 D CA -0.440 53.626 54.000 0.110 0.000 0.865 419 D CB 1.069 41.937 40.800 0.113 0.000 1.034 419 D HN -0.056 nan 8.370 nan 0.000 0.511 420 L N 5.089 126.389 121.223 0.127 0.000 2.141 420 L HA -0.029 4.374 4.340 0.106 0.000 0.209 420 L C 2.167 179.169 176.870 0.219 0.000 1.094 420 L CA 1.656 56.596 54.840 0.167 0.000 0.763 420 L CB -0.396 41.729 42.059 0.109 0.000 0.908 420 L HN 0.387 nan 8.230 nan 0.000 0.437 421 K N -0.989 119.503 120.400 0.154 0.000 2.026 421 K HA -0.280 4.104 4.320 0.106 0.000 0.208 421 K C 2.227 178.914 176.600 0.145 0.000 1.048 421 K CA 1.843 58.209 56.287 0.132 0.000 0.929 421 K CB -0.167 32.390 32.500 0.095 0.000 0.713 421 K HN 0.311 nan 8.250 nan 0.000 0.439 422 Q N 0.160 120.052 119.800 0.154 0.000 2.119 422 Q HA -0.149 4.254 4.340 0.106 0.000 0.201 422 Q C 1.790 177.895 176.000 0.174 0.000 0.972 422 Q CA 1.625 57.515 55.803 0.144 0.000 0.847 422 Q CB -0.448 28.372 28.738 0.135 0.000 0.903 422 Q HN 0.432 nan 8.270 nan 0.000 0.433 423 F N 0.858 120.873 119.950 0.109 0.000 2.126 423 F HA -0.190 4.375 4.527 0.062 0.000 0.299 423 F C 1.665 177.529 175.800 0.107 0.000 1.096 423 F CA 1.782 59.870 58.000 0.147 0.000 1.255 423 F CB -0.024 39.066 39.000 0.150 0.000 0.997 423 F HN 0.023 nan 8.300 nan 0.000 0.479 424 K N -0.372 120.135 120.400 0.179 0.000 2.097 424 K HA -0.180 4.203 4.320 0.106 0.000 0.206 424 K C 2.146 178.685 176.600 -0.102 0.000 1.049 424 K CA 1.266 57.573 56.287 0.034 0.000 0.933 424 K CB -0.241 32.332 32.500 0.122 0.000 0.717 424 K HN 0.348 nan 8.250 nan 0.000 0.442 425 Q N 1.021 120.806 119.800 -0.025 0.000 2.050 425 Q HA -0.161 4.242 4.340 0.106 0.000 0.202 425 Q C 1.645 177.608 176.000 -0.061 0.000 0.980 425 Q CA 1.467 57.284 55.803 0.023 0.000 0.840 425 Q CB -0.242 28.561 28.738 0.109 0.000 0.898 425 Q HN 0.332 nan 8.270 nan 0.000 0.424 426 D N 0.517 120.813 120.400 -0.173 0.000 2.144 426 D HA -0.105 4.599 4.640 0.106 0.000 0.199 426 D C 1.710 177.515 176.300 -0.826 0.000 0.984 426 D CA 1.287 55.069 54.000 -0.363 0.000 0.834 426 D CB -0.138 40.501 40.800 -0.269 0.000 0.955 426 D HN 0.238 nan 8.370 nan 0.000 0.465 427 A N 0.846 123.141 122.820 -0.874 0.000 1.902 427 A HA -0.198 4.186 4.320 0.106 0.000 0.217 427 A C 2.095 179.407 177.584 -0.454 0.000 1.181 427 A CA 1.700 53.288 52.037 -0.749 0.000 0.623 427 A CB -0.432 18.274 19.000 -0.489 0.000 0.818 427 A HN 0.183 nan 8.150 nan 0.000 0.443 428 K N -2.144 117.997 120.400 -0.432 0.000 2.103 428 K HA -0.115 4.269 4.320 0.106 0.000 0.204 428 K C 1.026 177.267 176.600 -0.598 0.000 1.052 428 K CA 1.501 57.467 56.287 -0.536 0.000 0.945 428 K CB -0.164 31.899 32.500 -0.728 0.000 0.722 428 K HN 0.543 nan 8.250 nan 0.000 0.443 429 Y N -1.208 118.966 120.300 -0.211 0.000 2.445 429 Y HA 0.239 4.847 4.550 0.097 0.000 0.247 429 Y C 1.927 177.691 175.900 -0.226 0.000 1.129 429 Y CA -0.168 57.826 58.100 -0.176 0.000 1.251 429 Y CB 1.017 39.403 38.460 -0.122 0.000 1.176 429 Y HN 0.047 nan 8.280 nan 0.000 0.522 430 S N -1.164 114.421 115.700 -0.192 0.000 3.730 430 S HA 0.010 4.543 4.470 0.106 0.000 0.218 430 S C 1.285 175.768 174.600 -0.194 0.000 1.053 430 S CA 0.589 58.650 58.200 -0.232 0.000 0.878 430 S CB -0.378 62.779 63.200 -0.072 0.000 1.064 430 S HN 0.501 nan 8.310 nan 0.000 0.583 431 H N -0.696 118.362 119.070 -0.019 0.000 2.750 431 H HA 0.535 5.146 4.556 0.092 0.000 0.263 431 H C 1.328 176.770 175.328 0.190 0.000 0.964 431 H CA 0.746 56.880 56.048 0.143 0.000 1.205 431 H CB -0.560 29.338 29.762 0.228 0.000 1.454 431 H HN 0.588 nan 8.280 nan 0.000 0.503 432 G N 1.153 110.021 108.800 0.114 0.000 2.233 432 G HA2 -0.329 3.694 3.960 0.106 0.000 0.270 432 G HA3 -0.329 3.694 3.960 0.106 0.000 0.270 432 G C 0.064 175.078 174.900 0.192 0.000 1.011 432 G CA 0.576 45.739 45.100 0.106 0.000 0.762 432 G HN 0.511 nan 8.290 nan 0.000 0.511 433 I N 0.551 121.342 120.570 0.369 0.000 2.529 433 I HA 0.191 4.424 4.170 0.106 0.000 0.284 433 I C 0.333 176.600 176.117 0.251 0.000 1.082 433 I CA -0.556 60.851 61.300 0.178 0.000 1.406 433 I CB 0.893 38.940 38.000 0.078 0.000 1.405 433 I HN 0.003 nan 8.210 nan 0.000 0.548 434 D N 5.412 125.887 120.400 0.125 0.000 2.295 434 D HA 0.042 4.745 4.640 0.106 0.000 0.248 434 D C 0.777 177.097 176.300 0.034 0.000 1.154 434 D CA -0.063 53.993 54.000 0.094 0.000 0.857 434 D CB 1.861 42.642 40.800 -0.031 0.000 1.117 434 D HN 0.320 nan 8.370 nan 0.000 0.468 435 V N 4.044 123.986 119.914 0.047 0.000 2.568 435 V HA -0.256 3.927 4.120 0.106 0.000 0.253 435 V C 2.246 177.887 176.094 -0.755 0.000 1.072 435 V CA 2.913 64.997 62.300 -0.360 0.000 1.084 435 V CB -0.583 30.982 31.823 -0.430 0.000 0.676 435 V HN 0.852 nan 8.190 nan 0.000 0.469 436 T N -3.242 110.853 114.554 -0.765 0.000 2.881 436 T HA -0.177 4.237 4.350 0.106 0.000 0.270 436 T C 1.459 175.694 174.700 -0.776 0.000 1.068 436 T CA 1.422 62.795 62.100 -1.212 0.000 1.131 436 T CB -0.494 68.067 68.868 -0.513 0.000 0.871 436 T HN 0.509 nan 8.240 nan 0.000 0.479 437 D N 0.885 121.016 120.400 -0.449 0.000 2.363 437 D HA 0.145 4.849 4.640 0.106 0.000 0.226 437 D C 1.560 177.735 176.300 -0.209 0.000 1.020 437 D CA 0.389 54.202 54.000 -0.311 0.000 0.892 437 D CB 0.108 40.743 40.800 -0.275 0.000 0.900 437 D HN 0.453 nan 8.370 nan 0.000 0.531 438 L N -0.608 120.469 121.223 -0.242 0.000 2.616 438 L HA 0.095 4.498 4.340 0.106 0.000 0.229 438 L C 1.566 178.515 176.870 0.133 0.000 1.110 438 L CA -0.179 54.647 54.840 -0.024 0.000 0.884 438 L CB 0.063 42.083 42.059 -0.065 0.000 1.115 438 L HN -0.141 nan 8.230 nan 0.000 0.481 439 F N 1.227 121.186 119.950 0.014 0.000 2.161 439 F HA -0.157 4.427 4.527 0.094 0.000 0.300 439 F C 2.442 178.274 175.800 0.053 0.000 1.089 439 F CA 0.874 58.881 58.000 0.012 0.000 1.282 439 F CB -0.905 38.091 39.000 -0.008 0.000 1.010 439 F HN 0.056 nan 8.300 nan 0.000 0.485 440 A N -0.408 122.582 122.820 0.284 0.000 2.251 440 A HA 0.095 4.478 4.320 0.106 0.000 0.209 440 A C 1.083 178.829 177.584 0.270 0.000 1.187 440 A CA 0.428 52.614 52.037 0.248 0.000 0.823 440 A CB -1.352 17.782 19.000 0.223 0.000 0.846 440 A HN 0.299 nan 8.150 nan 0.000 0.486 441 T N -1.743 112.957 114.554 0.243 0.000 2.855 441 T HA 0.294 4.708 4.350 0.106 0.000 0.314 441 T C 0.091 174.832 174.700 0.069 0.000 1.077 441 T CA -0.248 61.914 62.100 0.103 0.000 1.095 441 T CB 0.541 69.456 68.868 0.079 0.000 0.987 441 T HN 0.294 nan 8.240 nan 0.000 0.546 442 Q N 2.423 122.229 119.800 0.009 0.000 2.307 442 Q HA 0.337 4.740 4.340 0.106 0.000 0.259 442 Q C -2.592 173.415 176.000 0.013 0.000 0.998 442 Q CA -1.867 53.939 55.803 0.004 0.000 0.923 442 Q CB 0.233 28.946 28.738 -0.041 0.000 1.196 442 Q HN 0.442 nan 8.270 nan 0.000 0.416 443 P HA 0.167 nan 4.420 nan 0.000 0.268 443 P C 0.308 177.622 177.300 0.022 0.000 1.204 443 P CA 0.854 63.975 63.100 0.034 0.000 0.768 443 P CB 0.918 32.640 31.700 0.037 0.000 0.842 444 G N 1.834 110.651 108.800 0.028 0.000 2.179 444 G HA2 -0.321 3.702 3.960 0.106 0.000 0.260 444 G HA3 -0.321 3.702 3.960 0.106 0.000 0.260 444 G C 0.694 175.579 174.900 -0.026 0.000 0.977 444 G CA 0.315 45.425 45.100 0.016 0.000 0.641 444 G HN 0.558 nan 8.290 nan 0.000 0.533 445 L N 1.093 122.281 121.223 -0.059 0.000 2.093 445 L HA 0.138 4.542 4.340 0.106 0.000 0.208 445 L C 2.783 179.504 176.870 -0.249 0.000 1.085 445 L CA 3.280 58.001 54.840 -0.198 0.000 0.755 445 L CB -0.876 41.013 42.059 -0.284 0.000 0.904 445 L HN 0.267 nan 8.230 nan 0.000 0.435 446 T N -1.059 113.491 114.554 -0.007 0.000 2.684 446 T HA -0.171 4.242 4.350 0.106 0.000 0.267 446 T C 1.983 176.722 174.700 0.065 0.000 1.036 446 T CA 1.774 63.984 62.100 0.183 0.000 1.148 446 T CB -0.328 68.703 68.868 0.273 0.000 0.863 446 T HN 0.386 nan 8.240 nan 0.000 0.436 447 S N 1.061 116.778 115.700 0.028 0.000 2.382 447 S HA 0.010 4.543 4.470 0.106 0.000 0.228 447 S C 2.532 177.118 174.600 -0.024 0.000 1.027 447 S CA 0.891 59.096 58.200 0.009 0.000 0.991 447 S CB -0.466 62.737 63.200 0.004 0.000 0.823 447 S HN 0.583 nan 8.310 nan 0.000 0.469 448 A N 1.010 123.793 122.820 -0.061 0.000 1.898 448 A HA -0.015 4.369 4.320 0.106 0.000 0.216 448 A C 2.316 179.840 177.584 -0.099 0.000 1.181 448 A CA 1.316 53.304 52.037 -0.081 0.000 0.620 448 A CB -0.811 18.127 19.000 -0.103 0.000 0.819 448 A HN 0.338 nan 8.150 nan 0.000 0.442 449 V N 0.240 120.063 119.914 -0.150 0.000 2.295 449 V HA -0.261 3.923 4.120 0.106 0.000 0.246 449 V C 2.416 178.495 176.094 -0.025 0.000 1.049 449 V CA 2.061 64.284 62.300 -0.128 0.000 1.024 449 V CB -0.651 31.037 31.823 -0.225 0.000 0.648 449 V HN 0.571 nan 8.190 nan 0.000 0.447 450 I N 0.396 120.975 120.570 0.015 0.000 2.286 450 I HA -0.252 3.981 4.170 0.106 0.000 0.248 450 I C 2.301 178.422 176.117 0.007 0.000 1.115 450 I CA 2.012 63.333 61.300 0.034 0.000 1.392 450 I CB -0.418 37.615 38.000 0.055 0.000 1.065 450 I HN 0.405 nan 8.210 nan 0.000 0.418 451 D N 1.108 121.503 120.400 -0.009 0.000 2.182 451 D HA -0.174 4.530 4.640 0.106 0.000 0.201 451 D C 1.995 178.283 176.300 -0.019 0.000 0.986 451 D CA 1.315 55.306 54.000 -0.015 0.000 0.847 451 D CB 0.141 40.927 40.800 -0.023 0.000 0.942 451 D HN 0.322 nan 8.370 nan 0.000 0.467 452 A N -0.359 122.445 122.820 -0.026 0.000 2.251 452 A HA 0.204 4.587 4.320 0.106 0.000 0.209 452 A C 0.792 178.365 177.584 -0.018 0.000 1.187 452 A CA -0.206 51.814 52.037 -0.029 0.000 0.823 452 A CB -0.345 18.628 19.000 -0.046 0.000 0.846 452 A HN 0.248 nan 8.150 nan 0.000 0.486 453 L N 1.236 122.455 121.223 -0.007 0.000 2.490 453 L HA 0.149 4.553 4.340 0.106 0.000 0.274 453 L C -2.128 174.738 176.870 -0.007 0.000 1.201 453 L CA -1.615 53.224 54.840 -0.001 0.000 0.869 453 L CB 0.124 42.189 42.059 0.010 0.000 1.123 453 L HN 0.073 nan 8.230 nan 0.000 0.484 454 P HA 0.001 nan 4.420 nan 0.000 0.266 454 P C -0.725 176.568 177.300 -0.012 0.000 1.193 454 P CA -0.167 62.926 63.100 -0.012 0.000 0.770 454 P CB 0.345 32.037 31.700 -0.014 0.000 0.836 455 R N 3.399 123.892 120.500 -0.012 0.000 2.570 455 R HA 0.038 4.441 4.340 0.106 0.000 0.277 455 R C 0.681 176.972 176.300 -0.014 0.000 1.039 455 R CA 0.273 56.366 56.100 -0.012 0.000 1.065 455 R CB -0.793 29.501 30.300 -0.011 0.000 0.964 455 R HN 0.588 nan 8.270 nan 0.000 0.428 456 N N -0.118 118.574 118.700 -0.015 0.000 2.741 456 N HA -0.228 4.575 4.740 0.106 0.000 0.251 456 N C 0.125 175.621 175.510 -0.023 0.000 1.112 456 N CA 0.796 53.836 53.050 -0.018 0.000 0.750 456 N CB -1.119 37.357 38.487 -0.018 0.000 1.119 456 N HN 0.649 nan 8.380 nan 0.000 0.561 457 M N 0.782 120.368 119.600 -0.022 0.000 2.252 457 M HA 0.041 4.584 4.480 0.106 0.000 0.329 457 M C 0.012 176.289 176.300 -0.038 0.000 1.101 457 M CA 0.425 55.708 55.300 -0.028 0.000 1.117 457 M CB 0.599 33.185 32.600 -0.022 0.000 1.563 457 M HN -0.070 nan 8.290 nan 0.000 0.445 458 V N 6.473 126.356 119.914 -0.052 0.000 2.370 458 V HA 0.426 4.610 4.120 0.106 0.000 0.283 458 V C -0.123 175.915 176.094 -0.093 0.000 1.023 458 V CA -0.450 61.807 62.300 -0.070 0.000 0.857 458 V CB 1.088 32.864 31.823 -0.079 0.000 0.985 458 V HN 0.686 nan 8.190 nan 0.000 0.443 459 I N 3.637 124.150 120.570 -0.095 0.000 2.474 459 I HA 0.449 4.682 4.170 0.106 0.000 0.294 459 I C 0.172 176.180 176.117 -0.181 0.000 1.005 459 I CA -0.196 61.036 61.300 -0.113 0.000 1.113 459 I CB 2.409 40.380 38.000 -0.049 0.000 1.289 459 I HN 0.508 nan 8.210 nan 0.000 0.436 460 T N 4.880 119.244 114.554 -0.316 0.000 2.829 460 T HA 0.562 4.975 4.350 0.106 0.000 0.282 460 T C -0.520 173.972 174.700 -0.347 0.000 0.990 460 T CA -0.454 61.336 62.100 -0.516 0.000 1.028 460 T CB 0.959 69.177 68.868 -1.083 0.000 0.951 460 T HN 0.791 nan 8.240 nan 0.000 0.460 461 C N 2.252 121.447 119.300 -0.175 0.000 3.288 461 C HA 0.801 5.324 4.460 0.106 0.000 0.318 461 C C -0.991 174.085 174.990 0.144 0.000 1.356 461 C CA -1.228 57.871 59.018 0.134 0.000 1.359 461 C CB 1.149 28.950 27.740 0.103 0.000 1.688 461 C HN 0.709 nan 8.230 nan 0.000 0.467 462 Q N 1.191 121.100 119.800 0.182 0.000 2.465 462 Q HA 0.531 4.935 4.340 0.106 0.000 0.237 462 Q C 0.239 176.211 176.000 -0.046 0.000 1.051 462 Q CA 1.352 57.117 55.803 -0.064 0.000 0.874 462 Q CB 0.175 28.573 28.738 -0.567 0.000 1.207 462 Q HN 2.679 nan 8.270 nan 0.000 0.508 463 G N 2.754 111.533 108.800 -0.034 0.000 3.313 463 G HA2 -0.193 3.830 3.960 0.106 0.000 0.563 463 G HA3 -0.193 3.830 3.960 0.106 0.000 0.563 463 G C 0.349 175.256 174.900 0.011 0.000 1.037 463 G CA 0.051 45.143 45.100 -0.013 0.000 0.848 463 G HN 0.986 nan 8.290 nan 0.000 0.416 464 S N 0.724 116.425 115.700 0.002 0.000 2.501 464 S HA 0.034 4.567 4.470 0.106 0.000 0.220 464 S C 1.522 176.129 174.600 0.013 0.000 0.997 464 S CA 1.239 59.442 58.200 0.006 0.000 0.919 464 S CB 0.272 63.466 63.200 -0.011 0.000 0.778 464 S HN 0.508 nan 8.310 nan 0.000 0.523 465 D N 3.208 123.616 120.400 0.013 0.000 2.106 465 D HA -0.157 4.546 4.640 0.106 0.000 0.191 465 D C 1.852 178.167 176.300 0.025 0.000 0.997 465 D CA 1.818 55.828 54.000 0.016 0.000 0.834 465 D CB -0.436 40.373 40.800 0.015 0.000 0.956 465 D HN 0.713 nan 8.370 nan 0.000 0.448 466 D N 0.524 120.945 120.400 0.035 0.000 2.117 466 D HA -0.145 4.558 4.640 0.106 0.000 0.198 466 D C 2.080 178.406 176.300 0.043 0.000 0.982 466 D CA 0.511 54.537 54.000 0.044 0.000 0.828 466 D CB -0.509 40.325 40.800 0.057 0.000 0.967 466 D HN 0.167 nan 8.370 nan 0.000 0.464 467 I N 0.966 121.562 120.570 0.044 0.000 2.226 467 I HA -0.156 4.077 4.170 0.106 0.000 0.245 467 I C 2.730 178.865 176.117 0.030 0.000 1.100 467 I CA 0.727 62.052 61.300 0.042 0.000 1.374 467 I CB -1.053 36.974 38.000 0.046 0.000 1.057 467 I HN 0.106 nan 8.210 nan 0.000 0.413 468 R N 1.461 121.974 120.500 0.022 0.000 2.083 468 R HA -0.196 4.207 4.340 0.106 0.000 0.237 468 R C 2.298 178.609 176.300 0.019 0.000 1.137 468 R CA 1.660 57.769 56.100 0.015 0.000 0.951 468 R CB -0.009 30.297 30.300 0.009 0.000 0.851 468 R HN 0.297 nan 8.270 nan 0.000 0.434 469 K N 0.140 120.554 120.400 0.023 0.000 2.057 469 K HA -0.160 4.223 4.320 0.106 0.000 0.207 469 K C 2.068 178.685 176.600 0.029 0.000 1.049 469 K CA 1.253 57.555 56.287 0.025 0.000 0.931 469 K CB -0.254 32.263 32.500 0.029 0.000 0.714 469 K HN 0.118 nan 8.250 nan 0.000 0.440 470 L N 1.514 122.758 121.223 0.035 0.000 2.017 470 L HA -0.140 4.263 4.340 0.106 0.000 0.208 470 L C 1.860 178.751 176.870 0.035 0.000 1.073 470 L CA 1.581 56.445 54.840 0.039 0.000 0.745 470 L CB -0.389 41.697 42.059 0.046 0.000 0.894 470 L HN 0.121 nan 8.230 nan 0.000 0.432 471 L N -0.749 120.492 121.223 0.031 0.000 2.083 471 L HA -0.196 4.207 4.340 0.106 0.000 0.209 471 L C 2.530 179.411 176.870 0.018 0.000 1.083 471 L CA 1.426 56.281 54.840 0.025 0.000 0.752 471 L CB -0.653 41.418 42.059 0.020 0.000 0.899 471 L HN 0.361 nan 8.230 nan 0.000 0.433 472 E N 0.027 120.237 120.200 0.016 0.000 2.118 472 E HA -0.218 4.196 4.350 0.106 0.000 0.195 472 E C 2.276 178.883 176.600 0.012 0.000 0.992 472 E CA 1.611 58.018 56.400 0.011 0.000 0.804 472 E CB -0.071 29.636 29.700 0.011 0.000 0.741 472 E HN 0.517 nan 8.360 nan 0.000 0.458 473 S N 0.426 116.137 115.700 0.017 0.000 2.474 473 S HA -0.107 4.426 4.470 0.106 0.000 0.235 473 S C 1.640 176.249 174.600 0.014 0.000 0.997 473 S CA 0.664 58.875 58.200 0.017 0.000 0.949 473 S CB 0.119 63.334 63.200 0.025 0.000 0.766 473 S HN 0.101 nan 8.310 nan 0.000 0.517 474 Q N 0.588 120.397 119.800 0.015 0.000 2.280 474 Q HA 0.303 4.707 4.340 0.106 0.000 0.201 474 Q C 1.222 177.223 176.000 0.002 0.000 0.890 474 Q CA 0.533 56.343 55.803 0.010 0.000 0.947 474 Q CB 0.106 28.856 28.738 0.019 0.000 1.081 474 Q HN 0.768 nan 8.270 nan 0.000 0.502 475 G N 2.176 110.977 108.800 0.002 0.000 2.176 475 G HA2 -0.252 3.772 3.960 0.106 0.000 0.252 475 G HA3 -0.252 3.772 3.960 0.106 0.000 0.252 475 G C 0.185 175.084 174.900 -0.002 0.000 1.024 475 G CA -0.023 45.076 45.100 -0.002 0.000 0.755 475 G HN 0.105 nan 8.290 nan 0.000 0.507 476 R N -0.107 120.394 120.500 0.002 0.000 3.335 476 R HA 0.258 4.661 4.340 0.106 0.000 0.337 476 R C 1.461 177.761 176.300 -0.000 0.000 1.283 476 R CA -0.410 55.690 56.100 0.001 0.000 1.246 476 R CB 0.105 30.409 30.300 0.005 0.000 1.464 476 R HN 0.467 nan 8.270 nan 0.000 0.607 477 K N 0.676 121.075 120.400 -0.002 0.000 2.442 477 K HA -0.110 4.273 4.320 0.106 0.000 0.198 477 K C 1.152 177.747 176.600 -0.007 0.000 1.042 477 K CA 1.219 57.504 56.287 -0.004 0.000 0.958 477 K CB 0.265 32.763 32.500 -0.004 0.000 0.766 477 K HN 0.350 nan 8.250 nan 0.000 0.474 478 D N 0.894 121.289 120.400 -0.007 0.000 2.269 478 D HA -0.134 4.569 4.640 0.106 0.000 0.208 478 D C 0.704 176.996 176.300 -0.013 0.000 0.963 478 D CA 0.500 54.494 54.000 -0.010 0.000 0.864 478 D CB -0.050 40.745 40.800 -0.010 0.000 0.936 478 D HN 0.164 nan 8.370 nan 0.000 0.505 479 I N 1.141 121.704 120.570 -0.011 0.000 2.496 479 I HA 0.058 4.292 4.170 0.106 0.000 0.285 479 I C 0.483 176.588 176.117 -0.020 0.000 1.080 479 I CA -0.249 61.042 61.300 -0.015 0.000 1.404 479 I CB 0.721 38.716 38.000 -0.009 0.000 1.403 479 I HN -0.302 nan 8.210 nan 0.000 0.539 480 K N 6.825 127.207 120.400 -0.029 0.000 2.172 480 K HA 0.600 4.983 4.320 0.106 0.000 0.276 480 K C -0.972 175.599 176.600 -0.047 0.000 1.013 480 K CA -0.406 55.860 56.287 -0.036 0.000 0.913 480 K CB 1.331 33.807 32.500 -0.040 0.000 1.055 480 K HN 0.448 nan 8.250 nan 0.000 0.461 481 L N 4.390 125.585 121.223 -0.047 0.000 2.329 481 L HA 0.516 4.919 4.340 0.106 0.000 0.279 481 L C -0.484 176.341 176.870 -0.074 0.000 1.014 481 L CA -0.855 53.949 54.840 -0.059 0.000 0.814 481 L CB 1.339 43.375 42.059 -0.038 0.000 1.257 481 L HN 0.485 nan 8.230 nan 0.000 0.424 482 I N 2.206 122.709 120.570 -0.111 0.000 2.330 482 I HA 0.183 4.417 4.170 0.106 0.000 0.289 482 I C -0.517 175.525 176.117 -0.124 0.000 1.001 482 I CA -0.397 60.830 61.300 -0.123 0.000 1.193 482 I CB 1.672 39.570 38.000 -0.169 0.000 1.345 482 I HN 0.494 nan 8.210 nan 0.000 0.461 483 D N 7.183 127.534 120.400 -0.081 0.000 2.347 483 D HA 0.194 4.898 4.640 0.106 0.000 0.235 483 D C 0.971 177.236 176.300 -0.059 0.000 1.149 483 D CA -0.293 53.670 54.000 -0.061 0.000 0.850 483 D CB 1.080 41.856 40.800 -0.039 0.000 1.061 483 D HN 0.295 nan 8.370 nan 0.000 0.487 484 I N 3.258 123.796 120.570 -0.053 0.000 2.546 484 I HA -0.073 4.161 4.170 0.106 0.000 0.255 484 I C 1.522 177.632 176.117 -0.012 0.000 1.163 484 I CA 0.687 61.978 61.300 -0.015 0.000 1.457 484 I CB -1.590 36.463 38.000 0.088 0.000 1.092 484 I HN 0.671 nan 8.210 nan 0.000 0.434 485 A N 1.092 123.890 122.820 -0.036 0.000 2.687 485 A HA -0.218 4.165 4.320 0.106 0.000 0.299 485 A C 0.448 178.005 177.584 -0.045 0.000 1.497 485 A CA 0.292 52.302 52.037 -0.045 0.000 0.751 485 A CB -2.458 16.524 19.000 -0.030 0.000 1.048 485 A HN 0.387 nan 8.150 nan 0.000 0.464 486 L N 0.899 122.079 121.223 -0.071 0.000 2.439 486 L HA 0.349 4.752 4.340 0.106 0.000 0.269 486 L C 1.505 178.334 176.870 -0.068 0.000 1.179 486 L CA 0.366 55.168 54.840 -0.062 0.000 0.828 486 L CB 0.943 42.946 42.059 -0.094 0.000 1.106 486 L HN 0.785 nan 8.230 nan 0.000 0.467 487 S N 1.887 117.565 115.700 -0.035 0.000 2.580 487 S HA 0.089 4.623 4.470 0.106 0.000 0.266 487 S C 1.048 175.628 174.600 -0.033 0.000 1.354 487 S CA -0.603 57.580 58.200 -0.029 0.000 1.008 487 S CB 0.937 64.130 63.200 -0.012 0.000 0.898 487 S HN 0.514 nan 8.310 nan 0.000 0.555 488 K N 1.159 121.547 120.400 -0.021 0.000 2.009 488 K HA -0.085 4.298 4.320 0.106 0.000 0.210 488 K C 2.385 178.991 176.600 0.010 0.000 1.049 488 K CA 2.068 58.350 56.287 -0.007 0.000 0.929 488 K CB -1.473 31.032 32.500 0.007 0.000 0.714 488 K HN 0.835 nan 8.250 nan 0.000 0.440 489 T N 1.758 116.316 114.554 0.008 0.000 2.684 489 T HA -0.140 4.274 4.350 0.106 0.000 0.267 489 T C 1.334 176.041 174.700 0.011 0.000 1.036 489 T CA 1.742 63.848 62.100 0.009 0.000 1.148 489 T CB -0.302 68.567 68.868 0.001 0.000 0.863 489 T HN 0.195 nan 8.240 nan 0.000 0.436 490 D N 1.235 121.641 120.400 0.011 0.000 2.144 490 D HA -0.076 4.627 4.640 0.106 0.000 0.199 490 D C 2.459 178.794 176.300 0.058 0.000 0.984 490 D CA 1.446 55.462 54.000 0.026 0.000 0.834 490 D CB -0.532 40.283 40.800 0.024 0.000 0.955 490 D HN 0.511 nan 8.370 nan 0.000 0.465 491 S N -0.131 115.594 115.700 0.042 0.000 2.442 491 S HA -0.086 4.447 4.470 0.106 0.000 0.236 491 S C 1.608 176.347 174.600 0.232 0.000 1.007 491 S CA 0.598 58.860 58.200 0.103 0.000 0.965 491 S CB 0.056 63.215 63.200 -0.068 0.000 0.773 491 S HN 0.043 nan 8.310 nan 0.000 0.504 492 R N 0.821 121.398 120.500 0.128 0.000 2.432 492 R HA 0.351 4.754 4.340 0.106 0.000 0.260 492 R C 1.700 178.024 176.300 0.041 0.000 0.935 492 R CA 0.078 56.239 56.100 0.103 0.000 1.080 492 R CB -0.452 29.897 30.300 0.082 0.000 1.155 492 R HN 0.579 nan 8.270 nan 0.000 0.531 493 K N 0.340 120.741 120.400 0.002 0.000 2.074 493 K HA -0.165 4.218 4.320 0.106 0.000 0.209 493 K C 0.392 176.809 176.600 -0.305 0.000 1.048 493 K CA 1.679 57.857 56.287 -0.182 0.000 0.926 493 K CB 0.036 32.370 32.500 -0.277 0.000 0.713 493 K HN 0.129 nan 8.250 nan 0.000 0.444 494 Y N 0.500 120.807 120.300 0.011 0.000 2.524 494 Y HA 0.130 4.743 4.550 0.105 0.000 0.266 494 Y C 1.716 177.609 175.900 -0.011 0.000 1.180 494 Y CA -0.145 57.952 58.100 -0.006 0.000 1.244 494 Y CB 0.288 38.731 38.460 -0.028 0.000 1.125 494 Y HN 0.249 nan 8.280 nan 0.000 0.524 495 E N 0.854 121.115 120.200 0.101 0.000 2.038 495 E HA -0.249 4.164 4.350 0.106 0.000 0.195 495 E C 1.484 178.210 176.600 0.210 0.000 1.000 495 E CA 1.773 58.249 56.400 0.127 0.000 0.803 495 E CB 0.073 29.860 29.700 0.145 0.000 0.750 495 E HN 0.387 nan 8.360 nan 0.000 0.448 496 N N 0.421 119.212 118.700 0.151 0.000 2.120 496 N HA -0.154 4.650 4.740 0.106 0.000 0.188 496 N C 1.692 177.284 175.510 0.137 0.000 1.024 496 N CA 1.396 54.533 53.050 0.145 0.000 0.852 496 N CB -0.554 37.972 38.487 0.065 0.000 1.003 496 N HN 0.289 nan 8.380 nan 0.000 0.424 497 A N 0.728 123.614 122.820 0.110 0.000 1.933 497 A HA -0.076 4.307 4.320 0.106 0.000 0.218 497 A C 2.537 180.159 177.584 0.063 0.000 1.175 497 A CA 1.276 53.370 52.037 0.095 0.000 0.628 497 A CB -0.727 18.367 19.000 0.157 0.000 0.814 497 A HN 0.114 nan 8.150 nan 0.000 0.444 498 V N -2.296 117.655 119.914 0.062 0.000 2.358 498 V HA -0.265 3.919 4.120 0.106 0.000 0.246 498 V C 2.241 178.309 176.094 -0.045 0.000 1.047 498 V CA 1.740 64.034 62.300 -0.011 0.000 1.035 498 V CB -0.966 30.758 31.823 -0.165 0.000 0.658 498 V HN 0.797 nan 8.190 nan 0.000 0.452 499 W N 0.123 121.404 121.300 -0.032 0.000 2.363 499 W HA -0.140 4.581 4.660 0.102 0.000 0.296 499 W C 2.438 178.924 176.519 -0.055 0.000 1.212 499 W CA 1.374 58.690 57.345 -0.048 0.000 1.260 499 W CB -0.308 29.121 29.460 -0.052 0.000 1.131 499 W HN 0.234 nan 8.180 nan 0.000 0.530 500 D N -0.395 120.102 120.400 0.162 0.000 2.123 500 D HA -0.235 4.468 4.640 0.106 0.000 0.196 500 D C 1.934 178.206 176.300 -0.046 0.000 0.992 500 D CA 1.589 55.622 54.000 0.055 0.000 0.833 500 D CB -0.250 40.567 40.800 0.027 0.000 0.954 500 D HN 0.327 nan 8.370 nan 0.000 0.455 501 Q N -1.069 118.632 119.800 -0.165 0.000 2.163 501 Q HA -0.113 4.290 4.340 0.106 0.000 0.198 501 Q C 0.766 176.455 176.000 -0.518 0.000 0.954 501 Q CA 0.873 56.420 55.803 -0.427 0.000 0.851 501 Q CB 0.253 28.559 28.738 -0.720 0.000 0.928 501 Q HN 0.283 nan 8.270 nan 0.000 0.459 502 Y N 0.027 120.253 120.300 -0.124 0.000 2.557 502 Y HA 0.183 4.797 4.550 0.106 0.000 0.247 502 Y C 1.341 177.129 175.900 -0.186 0.000 1.164 502 Y CA -0.255 57.724 58.100 -0.202 0.000 1.218 502 Y CB 0.478 38.723 38.460 -0.358 0.000 1.210 502 Y HN 0.115 nan 8.280 nan 0.000 0.529 503 K N -0.541 119.894 120.400 0.058 0.000 2.160 503 K HA -0.200 4.183 4.320 0.106 0.000 0.206 503 K C 0.556 177.115 176.600 -0.069 0.000 1.047 503 K CA 2.047 58.416 56.287 0.137 0.000 0.930 503 K CB -0.157 32.503 32.500 0.266 0.000 0.720 503 K HN 0.095 nan 8.250 nan 0.000 0.450 504 D N 1.276 121.648 120.400 -0.046 0.000 2.310 504 D HA -0.057 4.646 4.640 0.106 0.000 0.212 504 D C 1.739 177.991 176.300 -0.080 0.000 0.965 504 D CA 0.746 54.708 54.000 -0.064 0.000 0.879 504 D CB 0.016 40.891 40.800 0.124 0.000 0.921 504 D HN 0.307 nan 8.370 nan 0.000 0.510 505 L N -0.814 120.370 121.223 -0.064 0.000 2.492 505 L HA 0.074 4.477 4.340 0.106 0.000 0.223 505 L C 0.696 177.582 176.870 0.026 0.000 1.132 505 L CA 0.087 54.914 54.840 -0.021 0.000 0.850 505 L CB 0.347 42.288 42.059 -0.196 0.000 0.966 505 L HN 0.027 nan 8.230 nan 0.000 0.454 506 C N -0.255 119.017 119.300 -0.047 0.000 2.727 506 C HA 0.311 4.834 4.460 0.106 0.000 0.369 506 C C 0.809 175.881 174.990 0.136 0.000 1.067 506 C CA -0.594 58.542 59.018 0.197 0.000 1.273 506 C CB 0.375 28.304 27.740 0.315 0.000 1.778 506 C HN 0.305 nan 8.230 nan 0.000 0.467 507 H N 5.079 124.321 119.070 0.285 0.000 2.520 507 H HA 0.143 4.762 4.556 0.105 0.000 0.284 507 H C 1.340 176.735 175.328 0.110 0.000 1.037 507 H CA 0.106 56.269 56.048 0.191 0.000 1.168 507 H CB 0.528 30.348 29.762 0.097 0.000 1.497 507 H HN 0.630 nan 8.280 nan 0.000 0.547 508 M N 0.072 119.777 119.600 0.176 0.000 2.556 508 M HA 0.006 4.549 4.480 0.106 0.000 0.245 508 M C 0.175 176.342 176.300 -0.221 0.000 1.128 508 M CA 0.567 55.800 55.300 -0.112 0.000 1.069 508 M CB -0.154 32.264 32.600 -0.304 0.000 1.469 508 M HN 0.223 nan 8.290 nan 0.000 0.494 509 H N 0.995 120.171 119.070 0.176 0.000 2.788 509 H HA 0.225 4.844 4.556 0.104 0.000 0.254 509 H C 1.143 176.498 175.328 0.046 0.000 1.541 509 H CA 0.163 56.292 56.048 0.134 0.000 1.295 509 H CB 0.042 29.908 29.762 0.174 0.000 1.592 509 H HN 0.231 nan 8.280 nan 0.000 0.545 510 T N -0.877 113.719 114.554 0.070 0.000 3.037 510 T HA 0.109 4.522 4.350 0.106 0.000 0.251 510 T C 1.341 176.044 174.700 0.005 0.000 1.079 510 T CA -0.063 62.053 62.100 0.027 0.000 1.067 510 T CB 0.508 69.376 68.868 -0.001 0.000 0.948 510 T HN 0.403 nan 8.240 nan 0.000 0.496 511 G N 1.202 110.008 108.800 0.011 0.000 2.448 511 G HA2 0.520 4.543 3.960 0.106 0.000 0.285 511 G HA3 0.520 4.543 3.960 0.106 0.000 0.285 511 G C -0.559 174.312 174.900 -0.048 0.000 1.176 511 G CA -0.575 44.512 45.100 -0.022 0.000 0.852 511 G HN 0.285 nan 8.290 nan 0.000 0.530 512 V N 1.210 121.082 119.914 -0.069 0.000 2.521 512 V HA 0.143 4.326 4.120 0.106 0.000 0.286 512 V C 0.349 176.371 176.094 -0.120 0.000 1.034 512 V CA -0.157 62.090 62.300 -0.088 0.000 1.045 512 V CB 1.059 32.833 31.823 -0.081 0.000 0.974 512 V HN 0.416 nan 8.190 nan 0.000 0.480 513 V N 6.418 126.257 119.914 -0.125 0.000 2.483 513 V HA 0.600 4.783 4.120 0.106 0.000 0.295 513 V C -0.001 176.017 176.094 -0.127 0.000 1.035 513 V CA -0.419 61.787 62.300 -0.156 0.000 0.896 513 V CB 1.805 33.532 31.823 -0.160 0.000 0.986 513 V HN 0.765 nan 8.190 nan 0.000 0.447 514 V N 1.504 121.342 119.914 -0.128 0.000 3.046 514 V HA 0.805 4.988 4.120 0.106 0.000 0.316 514 V C -0.567 175.576 176.094 0.081 0.000 1.104 514 V CA -0.991 61.284 62.300 -0.042 0.000 1.006 514 V CB 2.028 33.819 31.823 -0.052 0.000 1.058 514 V HN 0.811 nan 8.190 nan 0.000 0.440 515 E N 1.679 121.926 120.200 0.079 0.000 2.227 515 E HA 0.309 4.722 4.350 0.106 0.000 0.282 515 E C -0.207 176.470 176.600 0.128 0.000 1.015 515 E CA -0.308 56.150 56.400 0.098 0.000 0.823 515 E CB 1.251 30.975 29.700 0.041 0.000 1.081 515 E HN 0.777 nan 8.360 nan 0.000 0.396 516 K N 3.922 124.380 120.400 0.096 0.000 2.412 516 K HA 0.088 4.472 4.320 0.106 0.000 0.284 516 K C -0.677 175.926 176.600 0.006 0.000 1.046 516 K CA 0.245 56.550 56.287 0.030 0.000 0.999 516 K CB 0.314 32.686 32.500 -0.213 0.000 0.941 516 K HN 0.417 nan 8.250 nan 0.000 0.474 517 K N 3.844 124.258 120.400 0.023 0.000 2.426 517 K HA 0.186 4.569 4.320 0.106 0.000 0.251 517 K C -0.075 176.528 176.600 0.005 0.000 0.941 517 K CA -0.907 55.385 56.287 0.009 0.000 0.808 517 K CB 1.760 34.269 32.500 0.015 0.000 1.265 517 K HN 0.286 nan 8.250 nan 0.000 0.432 518 K N 0.971 121.370 120.400 -0.001 0.000 2.361 518 K HA 0.031 4.414 4.320 0.106 0.000 0.196 518 K C 0.283 176.883 176.600 0.001 0.000 1.039 518 K CA 0.618 56.904 56.287 -0.002 0.000 1.001 518 K CB 0.305 32.802 32.500 -0.006 0.000 0.795 518 K HN 0.524 nan 8.250 nan 0.000 0.495 519 R N -2.513 117.989 120.500 0.002 0.000 2.741 519 R HA 0.550 4.953 4.340 0.106 0.000 0.274 519 R C -0.225 176.076 176.300 0.002 0.000 1.029 519 R CA -0.547 55.554 56.100 0.002 0.000 0.880 519 R CB 0.325 30.625 30.300 -0.000 0.000 1.264 519 R HN 0.072 nan 8.270 nan 0.000 0.465 520 G N -0.169 108.632 108.800 0.001 0.000 2.598 520 G HA2 0.031 4.054 3.960 0.106 0.000 0.244 520 G HA3 0.031 4.054 3.960 0.106 0.000 0.244 520 G C 0.059 174.959 174.900 0.001 0.000 1.302 520 G CA -0.265 44.835 45.100 0.000 0.000 0.903 520 G HN 1.019 nan 8.290 nan 0.000 0.575 521 G N -0.698 108.102 108.800 -0.001 0.000 2.502 521 G HA2 0.584 4.607 3.960 0.106 0.000 0.305 521 G HA3 0.584 4.607 3.960 0.106 0.000 0.305 521 G C 0.170 175.069 174.900 -0.001 0.000 1.190 521 G CA 0.322 45.421 45.100 -0.002 0.000 0.933 521 G HN 0.820 nan 8.290 nan 0.000 0.503 522 K N -0.120 120.278 120.400 -0.003 0.000 2.448 522 K HA 0.087 4.471 4.320 0.106 0.000 0.278 522 K C -0.354 176.242 176.600 -0.008 0.000 1.009 522 K CA 0.221 56.505 56.287 -0.005 0.000 0.995 522 K CB 0.454 32.947 32.500 -0.012 0.000 0.917 522 K HN 0.543 nan 8.250 nan 0.000 0.481 523 E N 4.210 124.408 120.200 -0.004 0.000 2.235 523 E HA 0.109 4.523 4.350 0.106 0.000 0.252 523 E C -1.241 175.350 176.600 -0.016 0.000 0.886 523 E CA -0.497 55.899 56.400 -0.008 0.000 0.767 523 E CB 0.990 30.690 29.700 0.001 0.000 1.205 523 E HN 0.553 nan 8.360 nan 0.000 0.421 524 E N 4.245 124.427 120.200 -0.030 0.000 2.301 524 E HA 0.388 4.802 4.350 0.106 0.000 0.275 524 E C 0.149 176.720 176.600 -0.049 0.000 1.030 524 E CA -0.412 55.959 56.400 -0.047 0.000 0.852 524 E CB 1.483 31.149 29.700 -0.058 0.000 1.060 524 E HN 0.491 nan 8.360 nan 0.000 0.401 525 I N -2.096 118.436 120.570 -0.064 0.000 3.002 525 I HA 0.454 4.687 4.170 0.106 0.000 0.310 525 I C -0.271 175.786 176.117 -0.098 0.000 1.087 525 I CA -1.060 60.204 61.300 -0.061 0.000 1.017 525 I CB 2.101 40.078 38.000 -0.038 0.000 1.226 525 I HN 0.168 nan 8.210 nan 0.000 0.443 526 T N 4.585 119.087 114.554 -0.086 0.000 2.888 526 T HA 0.235 4.648 4.350 0.106 0.000 0.301 526 T C -2.227 172.409 174.700 -0.106 0.000 1.001 526 T CA -0.419 61.589 62.100 -0.152 0.000 1.147 526 T CB -0.002 68.789 68.868 -0.128 0.000 0.931 526 T HN 0.506 nan 8.240 nan 0.000 0.541 527 P HA 0.095 nan 4.420 nan 0.000 0.269 527 P C -0.652 176.724 177.300 0.127 0.000 1.215 527 P CA -0.302 62.747 63.100 -0.085 0.000 0.780 527 P CB 0.471 32.144 31.700 -0.044 0.000 0.898 528 H N -0.303 118.812 119.070 0.075 0.000 2.562 528 H HA 0.355 4.973 4.556 0.104 0.000 0.314 528 H C -0.131 175.193 175.328 -0.007 0.000 1.079 528 H CA -0.853 55.243 56.048 0.079 0.000 1.349 528 H CB 0.794 30.622 29.762 0.110 0.000 1.432 528 H HN 0.424 nan 8.280 nan 0.000 0.479 529 C N 3.314 122.614 119.300 0.001 0.000 2.379 529 C HA 0.557 5.080 4.460 0.106 0.000 0.323 529 C C 1.693 176.597 174.990 -0.144 0.000 1.262 529 C CA -0.267 58.665 59.018 -0.143 0.000 1.581 529 C CB -0.465 27.059 27.740 -0.358 0.000 2.221 529 C HN 0.997 nan 8.230 nan 0.000 0.497 530 A N 3.953 126.739 122.820 -0.056 0.000 1.933 530 A HA -0.084 4.299 4.320 0.106 0.000 0.218 530 A C 1.810 179.209 177.584 -0.309 0.000 1.175 530 A CA 1.928 53.882 52.037 -0.138 0.000 0.628 530 A CB -0.486 18.458 19.000 -0.093 0.000 0.814 530 A HN 1.057 nan 8.150 nan 0.000 0.444 531 L N -0.948 120.004 121.223 -0.452 0.000 2.044 531 L HA -0.070 4.333 4.340 0.106 0.000 0.205 531 L C 2.293 178.707 176.870 -0.760 0.000 1.075 531 L CA 1.864 56.305 54.840 -0.665 0.000 0.747 531 L CB -0.521 40.936 42.059 -1.003 0.000 0.903 531 L HN 0.282 nan 8.230 nan 0.000 0.435 532 M N -0.704 118.417 119.600 -0.798 0.000 2.213 532 M HA -0.174 4.369 4.480 0.106 0.000 0.263 532 M C 1.885 177.685 176.300 -0.832 0.000 1.062 532 M CA 1.249 55.999 55.300 -0.917 0.000 1.105 532 M CB -1.485 30.341 32.600 -1.289 0.000 1.385 532 M HN 0.249 nan 8.290 nan 0.000 0.417 533 D N 0.324 120.261 120.400 -0.772 0.000 2.092 533 D HA -0.131 4.572 4.640 0.106 0.000 0.193 533 D C 2.217 177.732 176.300 -1.308 0.000 0.994 533 D CA 1.266 54.582 54.000 -1.139 0.000 0.828 533 D CB -0.395 39.935 40.800 -0.783 0.000 0.963 533 D HN 0.341 nan 8.370 nan 0.000 0.450 534 C N 0.415 119.260 119.300 -0.759 0.000 2.413 534 C HA -0.118 4.406 4.460 0.106 0.000 0.276 534 C C 2.865 177.390 174.990 -0.775 0.000 1.236 534 C CA 0.214 58.887 59.018 -0.575 0.000 1.735 534 C CB -1.019 26.583 27.740 -0.229 0.000 2.031 534 C HN 0.347 nan 8.230 nan 0.000 0.474 535 I N 1.478 121.532 120.570 -0.859 0.000 2.252 535 I HA -0.253 3.981 4.170 0.106 0.000 0.245 535 I C 2.633 178.403 176.117 -0.578 0.000 1.102 535 I CA 1.959 62.762 61.300 -0.830 0.000 1.385 535 I CB -0.478 36.928 38.000 -0.991 0.000 1.064 535 I HN 0.470 nan 8.210 nan 0.000 0.414 536 M N -0.384 118.850 119.600 -0.611 0.000 2.254 536 M HA -0.087 4.457 4.480 0.106 0.000 0.265 536 M C 1.836 177.997 176.300 -0.233 0.000 1.066 536 M CA 1.770 56.851 55.300 -0.365 0.000 1.123 536 M CB -0.458 31.958 32.600 -0.307 0.000 1.388 536 M HN -0.053 nan 8.290 nan 0.000 0.425 537 F N 1.759 121.421 119.950 -0.479 0.000 2.206 537 F HA -0.049 4.539 4.527 0.103 0.000 0.298 537 F C 2.165 177.564 175.800 -0.668 0.000 1.090 537 F CA 1.351 59.015 58.000 -0.561 0.000 1.323 537 F CB -1.439 37.083 39.000 -0.796 0.000 1.028 537 F HN 0.329 nan 8.300 nan 0.000 0.492 538 D N 0.018 119.952 120.400 -0.777 0.000 2.117 538 D HA -0.129 4.574 4.640 0.106 0.000 0.197 538 D C 2.231 178.467 176.300 -0.107 0.000 0.987 538 D CA 1.295 55.088 54.000 -0.345 0.000 0.829 538 D CB -0.100 40.542 40.800 -0.264 0.000 0.961 538 D HN 0.109 nan 8.370 nan 0.000 0.460 539 A N 0.326 123.019 122.820 -0.212 0.000 1.933 539 A HA 0.060 4.444 4.320 0.106 0.000 0.218 539 A C 2.338 179.771 177.584 -0.251 0.000 1.175 539 A CA 1.913 53.743 52.037 -0.346 0.000 0.628 539 A CB -0.954 17.696 19.000 -0.584 0.000 0.814 539 A HN 0.319 nan 8.150 nan 0.000 0.444 540 A N -0.560 122.283 122.820 0.039 0.000 1.902 540 A HA 0.001 4.384 4.320 0.106 0.000 0.217 540 A C 2.199 179.880 177.584 0.163 0.000 1.181 540 A CA 1.785 53.967 52.037 0.241 0.000 0.623 540 A CB -0.834 18.309 19.000 0.239 0.000 0.818 540 A HN 0.383 nan 8.150 nan 0.000 0.443 541 V N -0.243 119.758 119.914 0.144 0.000 2.427 541 V HA -0.148 4.035 4.120 0.106 0.000 0.248 541 V C 2.474 178.635 176.094 0.111 0.000 1.051 541 V CA 2.194 64.593 62.300 0.164 0.000 1.048 541 V CB -0.451 31.541 31.823 0.282 0.000 0.666 541 V HN 0.526 nan 8.190 nan 0.000 0.456 542 S N -0.456 115.284 115.700 0.067 0.000 2.558 542 S HA 0.240 4.773 4.470 0.106 0.000 0.217 542 S C 1.570 176.177 174.600 0.012 0.000 0.975 542 S CA 0.726 58.945 58.200 0.031 0.000 0.912 542 S CB 0.371 63.573 63.200 0.003 0.000 0.776 542 S HN 0.904 nan 8.310 nan 0.000 0.526 543 G N 0.912 109.730 108.800 0.030 0.000 2.176 543 G HA2 0.064 4.087 3.960 0.106 0.000 0.252 543 G HA3 0.064 4.087 3.960 0.106 0.000 0.252 543 G C 0.233 175.156 174.900 0.039 0.000 1.024 543 G CA -0.001 45.153 45.100 0.089 0.000 0.755 543 G HN 1.064 nan 8.290 nan 0.000 0.507 544 G N -1.853 106.803 108.800 -0.240 0.000 2.340 544 G HA2 0.560 4.583 3.960 0.106 0.000 0.298 544 G HA3 0.560 4.583 3.960 0.106 0.000 0.298 544 G C -1.514 173.097 174.900 -0.482 0.000 1.498 544 G CA -0.136 44.757 45.100 -0.344 0.000 0.847 544 G HN 1.447 nan 8.290 nan 0.000 0.594 545 L N 1.644 122.653 121.223 -0.356 0.000 2.366 545 L HA 0.467 4.870 4.340 0.106 0.000 0.266 545 L C 0.537 177.368 176.870 -0.065 0.000 1.010 545 L CA -0.892 53.817 54.840 -0.218 0.000 0.879 545 L CB 0.313 42.267 42.059 -0.174 0.000 1.228 545 L HN 0.783 nan 8.230 nan 0.000 0.439 546 N N 1.606 120.288 118.700 -0.030 0.000 2.344 546 N HA 0.111 4.914 4.740 0.106 0.000 0.236 546 N C -0.063 175.460 175.510 0.022 0.000 1.279 546 N CA -0.165 52.889 53.050 0.007 0.000 0.882 546 N CB 0.393 38.895 38.487 0.025 0.000 1.110 546 N HN 0.511 nan 8.380 nan 0.000 0.436 550 L N 3.546 124.901 121.223 0.220 0.000 2.439 550 L HA 0.716 5.119 4.340 0.106 0.000 0.259 550 L C 0.230 177.269 176.870 0.283 0.000 1.129 550 L CA -0.612 54.376 54.840 0.247 0.000 0.803 550 L CB 1.282 43.431 42.059 0.149 0.000 1.161 550 L HN 0.671 nan 8.230 nan 0.000 0.462 551 R N 1.061 121.718 120.500 0.262 0.000 2.532 551 R HA 0.595 4.998 4.340 0.106 0.000 0.297 551 R C -0.968 175.163 176.300 -0.281 0.000 0.984 551 R CA -0.509 55.631 56.100 0.067 0.000 0.884 551 R CB 1.771 32.091 30.300 0.033 0.000 1.182 551 R HN 0.753 nan 8.270 nan 0.000 0.442 552 A N 3.604 126.153 122.820 -0.452 0.000 2.450 552 A HA 0.219 4.602 4.320 0.106 0.000 0.255 552 A C 0.854 178.219 177.584 -0.364 0.000 1.096 552 A CA -0.506 51.048 52.037 -0.804 0.000 0.778 552 A CB 0.942 19.687 19.000 -0.425 0.000 1.031 552 A HN 0.656 nan 8.150 nan 0.000 0.494 553 V N 3.458 123.174 119.914 -0.330 0.000 2.407 553 V HA -0.053 4.131 4.120 0.106 0.000 0.245 553 V C 1.003 177.036 176.094 -0.101 0.000 1.041 553 V CA 1.161 63.371 62.300 -0.149 0.000 1.040 553 V CB -0.700 31.067 31.823 -0.093 0.000 0.671 553 V HN 0.677 nan 8.190 nan 0.000 0.455 554 L N 1.297 122.466 121.223 -0.091 0.000 2.334 554 L HA 0.377 4.781 4.340 0.106 0.000 0.277 554 L C -2.248 174.606 176.870 -0.026 0.000 1.075 554 L CA -1.748 53.060 54.840 -0.053 0.000 0.804 554 L CB 0.360 42.398 42.059 -0.035 0.000 1.174 554 L HN 0.115 nan 8.230 nan 0.000 0.438 555 P HA 0.205 nan 4.420 nan 0.000 0.275 555 P C 0.569 177.899 177.300 0.049 0.000 1.227 555 P CA -0.316 62.793 63.100 0.015 0.000 0.781 555 P CB 0.729 32.432 31.700 0.005 0.000 0.906 556 R N 2.821 123.376 120.500 0.091 0.000 2.105 556 R HA -0.172 4.231 4.340 0.106 0.000 0.239 556 R C 1.262 177.659 176.300 0.162 0.000 1.135 556 R CA 2.281 58.477 56.100 0.159 0.000 0.967 556 R CB -1.983 28.423 30.300 0.176 0.000 0.861 556 R HN 0.767 nan 8.270 nan 0.000 0.442 557 D N -1.028 119.435 120.400 0.105 0.000 2.363 557 D HA -0.047 4.656 4.640 0.106 0.000 0.226 557 D C 1.632 177.967 176.300 0.058 0.000 1.020 557 D CA 0.953 55.009 54.000 0.094 0.000 0.892 557 D CB -0.176 40.662 40.800 0.064 0.000 0.900 557 D HN 0.578 nan 8.370 nan 0.000 0.531 558 M N 0.545 120.161 119.600 0.027 0.000 2.466 558 M HA -0.038 4.505 4.480 0.106 0.000 0.265 558 M C 1.715 177.980 176.300 -0.059 0.000 1.122 558 M CA 0.625 55.911 55.300 -0.023 0.000 1.157 558 M CB 0.319 32.886 32.600 -0.055 0.000 1.352 558 M HN -0.013 nan 8.290 nan 0.000 0.464 559 V N -1.379 118.495 119.914 -0.067 0.000 2.453 559 V HA 0.074 4.257 4.120 0.106 0.000 0.247 559 V C 0.224 176.079 176.094 -0.400 0.000 1.048 559 V CA 0.764 62.927 62.300 -0.229 0.000 1.049 559 V CB -0.826 30.848 31.823 -0.248 0.000 0.672 559 V HN 0.259 nan 8.190 nan 0.000 0.457 560 F N 0.663 120.654 119.950 0.068 0.000 2.518 560 F HA 0.677 5.266 4.527 0.103 0.000 0.323 560 F C 0.498 176.319 175.800 0.035 0.000 1.129 560 F CA -1.240 56.789 58.000 0.050 0.000 0.920 560 F CB 1.513 40.531 39.000 0.030 0.000 1.160 560 F HN -0.147 nan 8.300 nan 0.000 0.440 561 R N 1.250 121.875 120.500 0.209 0.000 2.442 561 R HA 0.275 4.678 4.340 0.106 0.000 0.291 561 R C -0.130 176.243 176.300 0.122 0.000 1.069 561 R CA -0.240 55.937 56.100 0.128 0.000 1.022 561 R CB 0.433 30.790 30.300 0.094 0.000 0.976 561 R HN 0.554 nan 8.270 nan 0.000 0.443 562 T N 2.413 117.018 114.554 0.085 0.000 2.902 562 T HA 0.031 4.444 4.350 0.106 0.000 0.301 562 T C 0.478 175.206 174.700 0.046 0.000 1.012 562 T CA 0.000 62.136 62.100 0.059 0.000 1.151 562 T CB 0.500 69.394 68.868 0.043 0.000 0.946 562 T HN 0.663 nan 8.240 nan 0.000 0.542 563 S N 2.693 118.414 115.700 0.034 0.000 2.578 563 S HA 0.751 5.285 4.470 0.106 0.000 0.283 563 S C 0.030 174.641 174.600 0.018 0.000 1.195 563 S CA -0.877 57.341 58.200 0.029 0.000 1.050 563 S CB 1.280 64.497 63.200 0.029 0.000 1.012 563 S HN 0.815 nan 8.310 nan 0.000 0.511 564 T N -0.862 113.701 114.554 0.016 0.000 2.883 564 T HA 0.725 5.138 4.350 0.106 0.000 0.296 564 T C -3.102 171.602 174.700 0.007 0.000 1.117 564 T CA -1.553 60.553 62.100 0.010 0.000 1.006 564 T CB 0.064 68.938 68.868 0.010 0.000 1.191 564 T HN 0.508 nan 8.240 nan 0.000 0.508 565 P HA 0.482 nan 4.420 nan 0.000 0.269 565 P C -0.548 176.753 177.300 0.002 0.000 1.215 565 P CA -0.579 62.523 63.100 0.003 0.000 0.780 565 P CB 0.377 32.078 31.700 0.001 0.000 0.898 566 R N -0.472 120.028 120.500 -0.000 0.000 2.739 566 R HA 0.688 5.092 4.340 0.106 0.000 0.271 566 R C -1.596 174.702 176.300 -0.003 0.000 1.010 566 R CA -1.172 54.927 56.100 -0.002 0.000 0.897 566 R CB 1.029 31.326 30.300 -0.004 0.000 1.236 566 R HN 0.228 nan 8.270 nan 0.000 0.466 567 V N 2.620 122.531 119.914 -0.004 0.000 2.465 567 V HA 0.305 4.488 4.120 0.106 0.000 0.279 567 V C -0.295 175.795 176.094 -0.007 0.000 1.045 567 V CA -0.482 61.815 62.300 -0.005 0.000 0.938 567 V CB 1.497 33.317 31.823 -0.004 0.000 0.986 567 V HN 0.601 nan 8.190 nan 0.000 0.467 568 V N 8.745 128.654 119.914 -0.008 0.000 2.479 568 V HA 0.272 4.455 4.120 0.106 0.000 0.281 568 V C 0.440 176.527 176.094 -0.010 0.000 1.031 568 V CA 0.280 62.573 62.300 -0.011 0.000 1.038 568 V CB 0.526 32.342 31.823 -0.012 0.000 0.981 568 V HN 0.743 nan 8.190 nan 0.000 0.478 569 L N 0.000 121.216 121.223 -0.011 0.000 2.949 569 L HA 0.000 4.403 4.340 0.106 0.000 0.249 569 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 569 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 569 L HN 0.000 nan 8.230 nan 0.000 0.502