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 2pm7_1_C DATA FIRST_RESID 373 DATA SEQUENCE APTWYGEPSP AAHWAFGGKL VQITPDGKGV SITNPKISGL ESNTTLSEAL DATA SEQUENCE KTKDFKPLIN QRLVKVIDDV NEEDWNXLEK LSXDGTEEFL KEALAFDXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX QIETNFQPEG DFSLSGNIEQ TISKNLVSGN DATA SEQUENCE IKSAVKNSLE NDLXXEAXVI ALDSNNERLK ESVKNAYFAK YGSKSSLSRI DATA SEQUENCE LYSISKREVD DLVENLDVSQ WKFISKAIQN LYPNDIAQRN EXXIKLGDRX DATA SEQUENCE KENGHRQDSL TLYLAAGSLD KVASIWLSEF PDLEDKLKKD NKTIYEAHSE DATA SEQUENCE CXTEFIERFT VFSNFINGXX XINNEQLIAK FLEFINLTTS TGNFELATEF DATA SEQUENCE LNSLPSDNEE VKTEKARVLI ASG 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 373 A HA 0.000 nan 4.320 nan 0.000 0.244 373 A C 0.000 177.513 177.584 -0.119 0.000 1.274 373 A CA 0.000 51.985 52.037 -0.087 0.000 0.836 373 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 374 P HA 0.580 nan 4.420 nan 0.000 0.271 374 P C -0.325 176.797 177.300 -0.297 0.000 1.218 374 P CA 0.047 63.009 63.100 -0.229 0.000 0.780 374 P CB 0.776 32.305 31.700 -0.286 0.000 0.901 375 T N -2.620 111.763 114.554 -0.284 0.000 2.893 375 T HA 0.295 4.645 4.350 0.000 0.000 0.293 375 T C 0.233 174.747 174.700 -0.310 0.000 1.027 375 T CA -0.843 61.090 62.100 -0.280 0.000 0.988 375 T CB 0.774 69.583 68.868 -0.097 0.000 1.043 375 T HN 0.398 nan 8.240 nan 0.000 0.461 376 W N 0.903 122.032 121.300 -0.285 0.000 2.355 376 W HA 0.138 4.798 4.660 0.000 0.000 0.309 376 W C 0.200 176.291 176.519 -0.714 0.000 1.206 376 W CA 0.288 57.256 57.345 -0.628 0.000 1.284 376 W CB -0.238 28.593 29.460 -1.047 0.000 1.145 376 W HN 0.649 nan 8.180 nan 0.000 0.502 377 Y N -1.641 118.799 120.300 0.234 0.000 2.605 377 Y HA 0.576 5.126 4.550 0.000 0.000 0.343 377 Y C 1.053 176.999 175.900 0.077 0.000 1.036 377 Y CA -1.167 57.013 58.100 0.133 0.000 1.065 377 Y CB 1.381 39.911 38.460 0.116 0.000 1.288 377 Y HN -0.011 nan 8.280 nan 0.000 0.481 378 G N 0.546 109.493 108.800 0.246 0.000 2.155 378 G HA2 -0.284 3.676 3.960 0.000 0.000 0.257 378 G HA3 -0.284 3.676 3.960 0.000 0.000 0.257 378 G C -0.217 174.732 174.900 0.082 0.000 0.983 378 G CA 0.082 45.264 45.100 0.136 0.000 0.676 378 G HN 0.519 nan 8.290 nan 0.000 0.528 379 E N 1.194 121.435 120.200 0.069 0.000 2.373 379 E HA 0.515 4.865 4.350 0.000 0.000 0.267 379 E C -1.446 175.170 176.600 0.027 0.000 1.032 379 E CA -1.295 55.125 56.400 0.033 0.000 0.889 379 E CB 0.389 30.096 29.700 0.012 0.000 0.984 379 E HN 0.305 nan 8.360 nan 0.000 0.425 380 P HA 0.201 nan 4.420 nan 0.000 0.269 380 P C -1.279 176.022 177.300 0.002 0.000 1.215 380 P CA -0.203 62.902 63.100 0.009 0.000 0.780 380 P CB 0.892 32.594 31.700 0.003 0.000 0.898 381 S N 1.073 116.772 115.700 -0.001 0.000 2.558 381 S HA 0.407 4.877 4.470 0.000 0.000 0.277 381 S C -2.430 172.159 174.600 -0.019 0.000 1.143 381 S CA -0.913 57.280 58.200 -0.012 0.000 0.865 381 S CB 0.707 63.902 63.200 -0.009 0.000 1.102 381 S HN 0.125 nan 8.310 nan 0.000 0.454 382 P HA 0.225 nan 4.420 nan 0.000 0.223 382 P C 0.730 177.997 177.300 -0.054 0.000 1.151 382 P CA 1.114 64.186 63.100 -0.047 0.000 0.787 382 P CB -0.116 31.544 31.700 -0.067 0.000 0.788 383 A N -0.956 121.823 122.820 -0.067 0.000 2.624 383 A HA -0.112 4.208 4.320 0.000 0.000 0.302 383 A C 0.870 178.347 177.584 -0.178 0.000 1.504 383 A CA 0.456 52.433 52.037 -0.099 0.000 0.804 383 A CB -2.070 16.930 19.000 -0.000 0.000 1.020 383 A HN 0.438 nan 8.150 nan 0.000 0.444 384 A N 0.774 123.463 122.820 -0.218 0.000 2.466 384 A HA 0.548 4.868 4.320 0.000 0.000 0.238 384 A C 0.409 177.750 177.584 -0.405 0.000 1.074 384 A CA 0.477 52.367 52.037 -0.245 0.000 0.774 384 A CB 0.142 18.976 19.000 -0.277 0.000 1.015 384 A HN 0.859 nan 8.150 nan 0.000 0.498 385 H N -0.685 118.280 119.070 -0.174 0.000 2.996 385 H HA 0.267 4.823 4.556 0.000 0.000 0.368 385 H C -1.483 173.780 175.328 -0.109 0.000 1.185 385 H CA -0.373 55.619 56.048 -0.092 0.000 1.160 385 H CB 1.120 30.885 29.762 0.004 0.000 1.820 385 H HN 0.826 nan 8.280 nan 0.000 0.547 386 W N 1.163 122.557 121.300 0.156 0.000 2.313 386 W HA 0.566 5.226 4.660 0.000 0.000 0.328 386 W C 0.132 176.722 176.519 0.118 0.000 1.197 386 W CA -0.288 57.117 57.345 0.100 0.000 1.235 386 W CB 1.202 30.703 29.460 0.068 0.000 1.158 386 W HN 0.592 nan 8.180 nan 0.000 0.578 387 A N 2.488 125.542 122.820 0.389 0.000 2.527 387 A HA 0.634 4.954 4.320 0.000 0.000 0.293 387 A C -1.444 176.327 177.584 0.312 0.000 1.117 387 A CA -0.957 51.255 52.037 0.291 0.000 0.723 387 A CB 0.687 19.815 19.000 0.213 0.000 1.313 387 A HN 0.503 nan 8.150 nan 0.000 0.411 388 F N 1.291 121.335 119.950 0.156 0.000 2.629 388 F HA 0.371 4.898 4.527 0.000 0.000 0.369 388 F C 1.477 177.425 175.800 0.246 0.000 1.125 388 F CA 1.790 59.892 58.000 0.170 0.000 1.330 388 F CB 0.368 39.453 39.000 0.141 0.000 1.071 388 F HN 1.567 nan 8.300 nan 0.000 0.595 389 G N 2.459 110.878 108.800 -0.634 0.000 2.157 389 G HA2 0.033 3.993 3.960 0.000 0.000 0.248 389 G HA3 0.033 3.993 3.960 0.000 0.000 0.248 389 G C 1.004 175.733 174.900 -0.285 0.000 0.979 389 G CA 0.532 45.339 45.100 -0.489 0.000 0.650 389 G HN 2.262 nan 8.290 nan 0.000 0.529 390 G N -0.959 107.770 108.800 -0.119 0.000 2.137 390 G HA2 -0.198 3.762 3.960 0.000 0.000 0.237 390 G HA3 -0.198 3.762 3.960 0.000 0.000 0.237 390 G C 0.148 175.128 174.900 0.133 0.000 1.002 390 G CA 1.015 46.108 45.100 -0.012 0.000 0.702 390 G HN 1.031 nan 8.290 nan 0.000 0.515 391 K N -0.652 119.848 120.400 0.167 0.000 2.143 391 K HA 0.706 5.026 4.320 0.000 0.000 0.272 391 K C -0.374 176.354 176.600 0.213 0.000 1.001 391 K CA -0.890 55.494 56.287 0.163 0.000 0.915 391 K CB 1.913 34.491 32.500 0.130 0.000 1.047 391 K HN 0.134 nan 8.250 nan 0.000 0.458 392 L N 2.923 124.188 121.223 0.070 0.000 2.333 392 L HA 0.380 4.720 4.340 0.000 0.000 0.280 392 L C -1.313 175.516 176.870 -0.069 0.000 1.004 392 L CA -0.630 54.142 54.840 -0.112 0.000 0.820 392 L CB 1.793 43.667 42.059 -0.309 0.000 1.247 392 L HN 0.361 nan 8.230 nan 0.000 0.416 393 V N 5.350 125.234 119.914 -0.050 0.000 2.581 393 V HA 0.751 4.871 4.120 0.000 0.000 0.303 393 V C -0.447 175.634 176.094 -0.022 0.000 1.041 393 V CA -0.445 61.853 62.300 -0.004 0.000 0.907 393 V CB 1.585 33.438 31.823 0.051 0.000 0.994 393 V HN 0.913 nan 8.190 nan 0.000 0.442 394 Q N 3.174 122.964 119.800 -0.016 0.000 2.633 394 Q HA 0.627 4.967 4.340 0.000 0.000 0.289 394 Q C -1.761 174.234 176.000 -0.007 0.000 0.940 394 Q CA -0.964 54.824 55.803 -0.024 0.000 0.785 394 Q CB 2.035 30.730 28.738 -0.071 0.000 1.467 394 Q HN 0.540 nan 8.270 nan 0.000 0.401 395 I N 2.256 122.823 120.570 -0.005 0.000 2.519 395 I HA 0.221 4.391 4.170 0.000 0.000 0.287 395 I C 0.678 176.790 176.117 -0.009 0.000 1.047 395 I CA -0.417 60.883 61.300 0.000 0.000 1.381 395 I CB 1.565 39.569 38.000 0.007 0.000 1.417 395 I HN 0.794 nan 8.210 nan 0.000 0.540 396 T N 2.471 117.022 114.554 -0.006 0.000 2.860 396 T HA 0.149 4.499 4.350 0.000 0.000 0.299 396 T C -1.783 172.912 174.700 -0.009 0.000 1.045 396 T CA -1.356 60.738 62.100 -0.009 0.000 1.071 396 T CB 0.786 69.651 68.868 -0.005 0.000 0.985 396 T HN 0.361 nan 8.240 nan 0.000 0.537 397 P HA -0.205 nan 4.420 nan 0.000 0.217 397 P C 1.436 178.733 177.300 -0.006 0.000 1.158 397 P CA 1.538 64.632 63.100 -0.010 0.000 0.887 397 P CB -0.083 31.611 31.700 -0.011 0.000 0.792 398 D N -1.773 118.624 120.400 -0.004 0.000 2.309 398 D HA -0.086 4.554 4.640 0.000 0.000 0.212 398 D C 1.373 177.673 176.300 0.001 0.000 0.968 398 D CA 1.272 55.272 54.000 -0.001 0.000 0.882 398 D CB -0.886 39.914 40.800 -0.001 0.000 0.918 398 D HN 0.292 nan 8.370 nan 0.000 0.503 399 G N 1.307 110.107 108.800 0.001 0.000 2.153 399 G HA2 -0.323 3.637 3.960 0.000 0.000 0.252 399 G HA3 -0.323 3.637 3.960 0.000 0.000 0.252 399 G C 0.759 175.663 174.900 0.007 0.000 0.994 399 G CA 0.564 45.666 45.100 0.004 0.000 0.698 399 G HN 0.489 nan 8.290 nan 0.000 0.521 400 K N -0.620 119.783 120.400 0.005 0.000 2.477 400 K HA 0.396 4.716 4.320 0.000 0.000 0.208 400 K C 1.188 177.791 176.600 0.006 0.000 1.117 400 K CA 0.302 56.593 56.287 0.006 0.000 1.039 400 K CB 1.429 33.932 32.500 0.005 0.000 0.937 400 K HN 0.431 nan 8.250 nan 0.000 0.570 401 G N 0.367 109.170 108.800 0.005 0.000 2.816 401 G HA2 0.613 4.573 3.960 0.000 0.000 0.288 401 G HA3 0.613 4.573 3.960 0.000 0.000 0.288 401 G C -1.294 173.610 174.900 0.005 0.000 1.334 401 G CA -0.431 44.672 45.100 0.005 0.000 0.978 401 G HN -0.089 nan 8.290 nan 0.000 0.493 402 V N -0.360 119.558 119.914 0.006 0.000 2.841 402 V HA 0.712 4.832 4.120 0.000 0.000 0.310 402 V C -0.357 175.739 176.094 0.004 0.000 1.090 402 V CA -0.791 61.513 62.300 0.007 0.000 0.930 402 V CB 1.943 33.774 31.823 0.012 0.000 1.014 402 V HN 0.865 nan 8.190 nan 0.000 0.425 403 S N 4.316 120.016 115.700 -0.000 0.000 2.500 403 S HA 0.787 5.257 4.470 0.000 0.000 0.301 403 S C -1.037 173.562 174.600 -0.003 0.000 1.092 403 S CA -0.515 57.682 58.200 -0.004 0.000 1.030 403 S CB 0.920 64.112 63.200 -0.014 0.000 1.031 403 S HN 0.549 nan 8.310 nan 0.000 0.483 404 I N 4.780 125.352 120.570 0.005 0.000 2.466 404 I HA 0.311 4.481 4.170 0.000 0.000 0.279 404 I C 0.259 176.383 176.117 0.012 0.000 1.033 404 I CA -0.482 60.826 61.300 0.013 0.000 1.123 404 I CB 1.683 39.701 38.000 0.030 0.000 1.237 404 I HN 0.735 nan 8.210 nan 0.000 0.460 405 T N 1.096 115.651 114.554 0.002 0.000 2.905 405 T HA 0.497 4.847 4.350 0.000 0.000 0.283 405 T C -0.206 174.505 174.700 0.019 0.000 1.031 405 T CA -0.893 61.209 62.100 0.004 0.000 1.002 405 T CB 1.742 70.603 68.868 -0.012 0.000 1.200 405 T HN 0.373 nan 8.240 nan 0.000 0.560 406 N N 1.583 120.294 118.700 0.019 0.000 2.841 406 N HA 0.429 5.169 4.740 0.000 0.000 0.257 406 N C -2.813 172.721 175.510 0.041 0.000 1.396 406 N CA -1.077 51.993 53.050 0.033 0.000 0.823 406 N CB 0.560 39.047 38.487 -0.001 0.000 1.162 406 N HN 0.501 nan 8.380 nan 0.000 0.503 407 P HA -0.118 nan 4.420 nan 0.000 0.267 407 P C -0.445 176.899 177.300 0.073 0.000 1.175 407 P CA 0.294 63.440 63.100 0.077 0.000 0.763 407 P CB 0.457 32.238 31.700 0.134 0.000 0.795 408 K N 3.608 124.038 120.400 0.049 0.000 2.248 408 K HA 0.285 4.605 4.320 0.000 0.000 0.281 408 K C -0.802 175.825 176.600 0.044 0.000 1.054 408 K CA 0.018 56.325 56.287 0.033 0.000 0.903 408 K CB 0.489 33.000 32.500 0.018 0.000 1.077 408 K HN 0.214 nan 8.250 nan 0.000 0.474 409 I N 3.206 123.795 120.570 0.031 0.000 2.382 409 I HA 0.054 4.224 4.170 0.000 0.000 0.285 409 I C 0.114 176.239 176.117 0.014 0.000 1.007 409 I CA -0.577 60.736 61.300 0.022 0.000 1.142 409 I CB 1.000 38.995 38.000 -0.008 0.000 1.289 409 I HN 0.733 nan 8.210 nan 0.000 0.453 410 S N 3.902 119.612 115.700 0.016 0.000 2.575 410 S HA 0.279 4.749 4.470 0.000 0.000 0.295 410 S C 1.286 175.903 174.600 0.028 0.000 1.267 410 S CA 0.344 58.555 58.200 0.017 0.000 1.074 410 S CB 0.528 63.738 63.200 0.016 0.000 0.829 410 S HN 1.278 nan 8.310 nan 0.000 0.497 411 G N 2.218 111.035 108.800 0.028 0.000 2.225 411 G HA2 -0.245 3.715 3.960 0.000 0.000 0.254 411 G HA3 -0.245 3.715 3.960 0.000 0.000 0.254 411 G C -0.061 174.873 174.900 0.057 0.000 0.988 411 G CA 0.144 45.270 45.100 0.043 0.000 0.625 411 G HN 0.978 nan 8.290 nan 0.000 0.527 412 L N 1.972 123.221 121.223 0.044 0.000 2.360 412 L HA 0.548 4.888 4.340 0.000 0.000 0.265 412 L C 0.009 176.880 176.870 0.002 0.000 1.066 412 L CA -0.534 54.329 54.840 0.038 0.000 0.929 412 L CB 0.086 42.157 42.059 0.020 0.000 1.306 412 L HN 0.298 nan 8.230 nan 0.000 0.434 413 E N 1.636 121.835 120.200 -0.003 0.000 2.249 413 E HA 0.291 4.641 4.350 0.000 0.000 0.263 413 E C -0.822 175.759 176.600 -0.033 0.000 0.950 413 E CA -0.777 55.613 56.400 -0.017 0.000 0.827 413 E CB 2.102 31.797 29.700 -0.009 0.000 1.220 413 E HN 0.335 nan 8.360 nan 0.000 0.411 414 S N 1.278 116.953 115.700 -0.041 0.000 2.523 414 S HA 0.042 4.512 4.470 0.000 0.000 0.275 414 S C 0.086 174.674 174.600 -0.020 0.000 1.281 414 S CA -0.627 57.542 58.200 -0.053 0.000 1.050 414 S CB 0.225 63.387 63.200 -0.063 0.000 0.937 414 S HN 0.440 nan 8.310 nan 0.000 0.492 415 N N 4.015 122.713 118.700 -0.004 0.000 2.466 415 N HA 0.091 4.831 4.740 0.000 0.000 0.263 415 N C 0.674 176.215 175.510 0.053 0.000 1.178 415 N CA 0.104 53.180 53.050 0.044 0.000 0.983 415 N CB 0.409 38.961 38.487 0.109 0.000 1.331 415 N HN 0.632 nan 8.380 nan 0.000 0.500 416 T N 0.873 115.445 114.554 0.030 0.000 2.978 416 T HA -0.045 4.305 4.350 0.000 0.000 0.262 416 T C 1.642 176.360 174.700 0.031 0.000 1.063 416 T CA 1.022 63.137 62.100 0.025 0.000 1.140 416 T CB 0.144 69.017 68.868 0.007 0.000 0.886 416 T HN 0.425 nan 8.240 nan 0.000 0.470 417 T N 2.475 117.049 114.554 0.033 0.000 2.788 417 T HA -0.005 4.345 4.350 0.000 0.000 0.268 417 T C 1.827 176.561 174.700 0.056 0.000 1.044 417 T CA 0.713 62.831 62.100 0.030 0.000 1.139 417 T CB -0.313 68.570 68.868 0.025 0.000 0.867 417 T HN 0.118 nan 8.240 nan 0.000 0.454 418 L N 0.927 122.214 121.223 0.106 0.000 2.109 418 L HA 0.089 4.429 4.340 0.000 0.000 0.207 418 L C 2.456 179.414 176.870 0.145 0.000 1.086 418 L CA 1.446 56.389 54.840 0.172 0.000 0.760 418 L CB -0.685 41.527 42.059 0.254 0.000 0.910 418 L HN 0.066 nan 8.230 nan 0.000 0.437 419 S N -0.371 115.401 115.700 0.120 0.000 2.368 419 S HA -0.192 4.278 4.470 0.000 0.000 0.225 419 S C 1.775 176.389 174.600 0.024 0.000 1.030 419 S CA 1.522 59.775 58.200 0.089 0.000 0.999 419 S CB -0.275 62.968 63.200 0.071 0.000 0.844 419 S HN 0.527 nan 8.310 nan 0.000 0.459 420 E N 1.299 121.499 120.200 0.001 0.000 2.017 420 E HA -0.113 4.237 4.350 0.000 0.000 0.193 420 E C 2.440 178.967 176.600 -0.121 0.000 0.997 420 E CA 1.045 57.417 56.400 -0.046 0.000 0.804 420 E CB -0.332 29.343 29.700 -0.041 0.000 0.757 420 E HN 0.472 nan 8.360 nan 0.000 0.448 421 A N 1.183 123.912 122.820 -0.153 0.000 1.859 421 A HA -0.232 4.088 4.320 0.000 0.000 0.217 421 A C 2.159 179.458 177.584 -0.476 0.000 1.198 421 A CA 1.444 53.229 52.037 -0.420 0.000 0.629 421 A CB -0.836 17.992 19.000 -0.287 0.000 0.830 421 A HN 0.210 nan 8.150 nan 0.000 0.446 422 L N 0.342 121.479 121.223 -0.144 0.000 2.129 422 L HA -0.212 4.128 4.340 0.000 0.000 0.212 422 L C 2.510 179.331 176.870 -0.083 0.000 1.087 422 L CA 2.659 57.475 54.840 -0.041 0.000 0.757 422 L CB -0.561 41.519 42.059 0.034 0.000 0.896 422 L HN 0.720 nan 8.230 nan 0.000 0.434 423 K N -2.324 118.020 120.400 -0.094 0.000 2.099 423 K HA -0.019 4.301 4.320 0.000 0.000 0.203 423 K C 1.817 178.356 176.600 -0.102 0.000 1.047 423 K CA 1.348 57.591 56.287 -0.073 0.000 0.963 423 K CB -0.816 31.657 32.500 -0.044 0.000 0.759 423 K HN 0.315 nan 8.250 nan 0.000 0.451 424 T N -1.262 113.204 114.554 -0.148 0.000 2.942 424 T HA -0.032 4.318 4.350 0.000 0.000 0.265 424 T C 1.162 175.746 174.700 -0.195 0.000 1.062 424 T CA 0.871 62.881 62.100 -0.149 0.000 1.139 424 T CB -0.127 68.650 68.868 -0.152 0.000 0.883 424 T HN 0.372 nan 8.240 nan 0.000 0.468 425 K N 1.032 121.224 120.400 -0.346 0.000 3.399 425 K HA -0.162 4.158 4.320 0.000 0.000 0.298 425 K C -1.125 175.195 176.600 -0.467 0.000 1.326 425 K CA 0.899 56.950 56.287 -0.393 0.000 0.874 425 K CB -1.769 30.661 32.500 -0.117 0.000 1.403 425 K HN 0.618 nan 8.250 nan 0.000 0.492 426 D N 0.195 120.262 120.400 -0.556 0.000 2.441 426 D HA 0.253 4.893 4.640 0.000 0.000 0.231 426 D C 0.291 176.333 176.300 -0.429 0.000 1.073 426 D CA -0.501 53.318 54.000 -0.301 0.000 0.850 426 D CB 0.094 40.803 40.800 -0.151 0.000 1.062 426 D HN 0.105 nan 8.370 nan 0.000 0.524 427 F N 2.460 122.453 119.950 0.072 0.000 2.664 427 F HA 0.168 4.695 4.527 0.000 0.000 0.303 427 F C 2.180 178.048 175.800 0.113 0.000 1.092 427 F CA -0.506 57.555 58.000 0.102 0.000 1.305 427 F CB 0.365 39.452 39.000 0.144 0.000 1.054 427 F HN 0.151 nan 8.300 nan 0.000 0.565 428 K N 0.936 121.458 120.400 0.203 0.000 2.015 428 K HA -0.162 4.158 4.320 0.000 0.000 0.216 428 K C -0.522 176.138 176.600 0.100 0.000 1.052 428 K CA 1.735 58.110 56.287 0.147 0.000 0.937 428 K CB -1.917 30.640 32.500 0.094 0.000 0.719 428 K HN 0.227 nan 8.250 nan 0.000 0.446 429 P HA -0.147 nan 4.420 nan 0.000 0.215 429 P C 1.800 179.116 177.300 0.026 0.000 1.157 429 P CA 0.997 64.114 63.100 0.027 0.000 0.868 429 P CB -0.057 31.648 31.700 0.007 0.000 0.788 430 L N -1.115 120.148 121.223 0.066 0.000 2.046 430 L HA -0.163 4.177 4.340 0.000 0.000 0.208 430 L C 2.058 178.929 176.870 0.002 0.000 1.077 430 L CA 1.636 56.514 54.840 0.064 0.000 0.747 430 L CB -0.598 41.578 42.059 0.194 0.000 0.896 430 L HN -0.132 nan 8.230 nan 0.000 0.432 431 I N 0.260 120.905 120.570 0.125 0.000 2.142 431 I HA -0.308 3.862 4.170 0.000 0.000 0.240 431 I C 2.232 178.324 176.117 -0.041 0.000 1.078 431 I CA 1.532 62.911 61.300 0.131 0.000 1.343 431 I CB -1.738 36.424 38.000 0.271 0.000 1.046 431 I HN 0.374 nan 8.210 nan 0.000 0.405 432 N N 0.720 119.416 118.700 -0.005 0.000 2.120 432 N HA -0.195 4.545 4.740 0.000 0.000 0.188 432 N C 1.877 177.324 175.510 -0.105 0.000 1.024 432 N CA 1.174 54.203 53.050 -0.036 0.000 0.852 432 N CB -0.102 38.383 38.487 -0.004 0.000 1.003 432 N HN 0.381 nan 8.380 nan 0.000 0.424 433 Q N -0.398 119.328 119.800 -0.123 0.000 2.061 433 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 433 Q C 1.856 177.702 176.000 -0.257 0.000 0.984 433 Q CA 1.019 56.731 55.803 -0.151 0.000 0.846 433 Q CB 0.026 28.691 28.738 -0.122 0.000 0.902 433 Q HN 0.244 nan 8.270 nan 0.000 0.421 434 R N 0.385 120.615 120.500 -0.450 0.000 2.092 434 R HA -0.081 4.259 4.340 0.000 0.000 0.231 434 R C 2.172 178.123 176.300 -0.582 0.000 1.119 434 R CA 0.648 56.301 56.100 -0.744 0.000 0.970 434 R CB -0.743 28.524 30.300 -1.720 0.000 0.864 434 R HN 0.224 nan 8.270 nan 0.000 0.440 435 L N 0.851 121.836 121.223 -0.397 0.000 2.265 435 L HA -0.114 4.226 4.340 0.000 0.000 0.215 435 L C 1.980 178.781 176.870 -0.114 0.000 1.117 435 L CA 1.274 56.012 54.840 -0.169 0.000 0.782 435 L CB -0.197 41.834 42.059 -0.048 0.000 0.914 435 L HN -0.138 nan 8.230 nan 0.000 0.441 436 V N -0.762 119.074 119.914 -0.130 0.000 2.273 436 V HA -0.162 3.958 4.120 0.000 0.000 0.242 436 V C 1.463 177.506 176.094 -0.084 0.000 1.035 436 V CA 1.488 63.737 62.300 -0.085 0.000 1.013 436 V CB -0.430 31.347 31.823 -0.076 0.000 0.652 436 V HN 0.345 nan 8.190 nan 0.000 0.452 437 K N 0.561 120.895 120.400 -0.110 0.000 3.101 437 K HA 0.344 4.664 4.320 0.000 0.000 0.229 437 K C -0.250 176.287 176.600 -0.105 0.000 1.232 437 K CA -0.135 56.097 56.287 -0.091 0.000 1.210 437 K CB 1.002 33.452 32.500 -0.084 0.000 1.284 437 K HN 0.245 nan 8.250 nan 0.000 0.448 438 V N 1.819 121.671 119.914 -0.103 0.000 3.096 438 V HA 0.084 4.204 4.120 0.000 0.000 0.306 438 V C 1.139 177.213 176.094 -0.032 0.000 1.088 438 V CA -0.190 62.062 62.300 -0.080 0.000 1.129 438 V CB 0.392 32.196 31.823 -0.033 0.000 1.014 438 V HN 0.408 nan 8.190 nan 0.000 0.486 439 I N 2.095 122.660 120.570 -0.008 0.000 5.955 439 I HA 0.289 4.459 4.170 0.000 0.000 0.214 439 I C 0.824 176.942 176.117 0.001 0.000 0.896 439 I CA -0.052 61.242 61.300 -0.010 0.000 1.593 439 I CB -0.581 37.408 38.000 -0.017 0.000 1.367 439 I HN 0.716 nan 8.210 nan 0.000 0.446 440 D N 1.235 121.636 120.400 0.002 0.000 2.384 440 D HA -0.067 4.573 4.640 0.000 0.000 0.244 440 D C 0.368 176.678 176.300 0.017 0.000 1.251 440 D CA -0.053 53.949 54.000 0.003 0.000 0.961 440 D CB 0.791 41.587 40.800 -0.006 0.000 1.116 440 D HN 0.421 nan 8.370 nan 0.000 0.484 441 D N -0.097 120.311 120.400 0.014 0.000 2.144 441 D HA -0.109 4.531 4.640 0.000 0.000 0.200 441 D C 2.134 178.450 176.300 0.026 0.000 0.978 441 D CA 0.866 54.878 54.000 0.021 0.000 0.833 441 D CB 0.047 40.855 40.800 0.013 0.000 0.961 441 D HN 0.211 nan 8.370 nan 0.000 0.470 442 V N 1.643 121.567 119.914 0.017 0.000 2.343 442 V HA -0.250 3.870 4.120 0.000 0.000 0.247 442 V C 2.230 178.332 176.094 0.013 0.000 1.051 442 V CA 1.630 63.940 62.300 0.017 0.000 1.036 442 V CB -0.624 31.207 31.823 0.013 0.000 0.654 442 V HN 0.111 nan 8.190 nan 0.000 0.451 443 N N 0.050 118.760 118.700 0.016 0.000 2.223 443 N HA -0.205 4.535 4.740 0.000 0.000 0.185 443 N C 1.894 177.491 175.510 0.146 0.000 1.016 443 N CA 1.691 54.764 53.050 0.038 0.000 0.863 443 N CB -0.126 38.408 38.487 0.078 0.000 0.983 443 N HN 0.626 nan 8.380 nan 0.000 0.429 444 E N 0.264 120.538 120.200 0.122 0.000 2.047 444 E HA -0.171 4.179 4.350 0.000 0.000 0.191 444 E C 1.509 178.185 176.600 0.126 0.000 0.987 444 E CA 1.008 57.494 56.400 0.144 0.000 0.799 444 E CB -0.019 29.730 29.700 0.082 0.000 0.752 444 E HN 0.465 nan 8.360 nan 0.000 0.449 445 E N 0.456 120.701 120.200 0.075 0.000 2.085 445 E HA -0.219 4.131 4.350 0.000 0.000 0.194 445 E C 1.877 178.508 176.600 0.051 0.000 0.994 445 E CA 1.329 57.767 56.400 0.063 0.000 0.801 445 E CB -0.057 29.671 29.700 0.046 0.000 0.743 445 E HN 0.319 nan 8.360 nan 0.000 0.453 446 D N -0.025 120.370 120.400 -0.008 0.000 2.078 446 D HA -0.157 4.483 4.640 0.000 0.000 0.193 446 D C 1.697 177.894 176.300 -0.172 0.000 0.990 446 D CA 0.970 54.893 54.000 -0.128 0.000 0.827 446 D CB -0.448 40.146 40.800 -0.344 0.000 0.975 446 D HN 0.271 nan 8.370 nan 0.000 0.451 447 W N 1.694 122.972 121.300 -0.037 0.000 2.338 447 W HA -0.090 4.570 4.660 0.000 0.000 0.304 447 W C 1.443 177.964 176.519 0.002 0.000 1.212 447 W CA 0.211 57.540 57.345 -0.026 0.000 1.264 447 W CB -0.386 29.053 29.460 -0.035 0.000 1.142 447 W HN -0.114 nan 8.180 nan 0.000 0.512 451 E N 2.135 122.382 120.200 0.079 0.000 2.017 451 E HA -0.219 4.131 4.350 0.000 0.000 0.193 451 E C 1.735 178.350 176.600 0.024 0.000 0.997 451 E CA 1.865 58.319 56.400 0.090 0.000 0.804 451 E CB 0.180 29.949 29.700 0.116 0.000 0.757 451 E HN 0.319 nan 8.360 nan 0.000 0.448 452 K N 0.164 120.584 120.400 0.034 0.000 2.009 452 K HA -0.197 4.123 4.320 0.000 0.000 0.210 452 K C 2.343 178.918 176.600 -0.042 0.000 1.049 452 K CA 1.380 57.704 56.287 0.063 0.000 0.929 452 K CB -0.428 32.191 32.500 0.199 0.000 0.714 452 K HN 0.155 nan 8.250 nan 0.000 0.440 453 L N 1.647 122.708 121.223 -0.270 0.000 2.051 453 L HA -0.157 4.183 4.340 0.000 0.000 0.214 453 L C 1.459 177.905 176.870 -0.706 0.000 1.076 453 L CA 1.532 55.992 54.840 -0.632 0.000 0.758 453 L CB -0.632 40.823 42.059 -1.007 0.000 0.890 453 L HN 0.054 nan 8.230 nan 0.000 0.433 457 G N 0.500 109.300 108.800 0.001 0.000 2.629 457 G HA2 -0.166 3.794 3.960 0.000 0.000 0.686 457 G HA3 -0.166 3.794 3.960 0.000 0.000 0.686 457 G C 0.561 175.464 174.900 0.006 0.000 1.232 457 G CA 0.294 45.404 45.100 0.017 0.000 0.803 457 G HN 0.064 nan 8.290 nan 0.000 0.638 458 T N -0.770 113.798 114.554 0.025 0.000 2.635 458 T HA -0.193 4.157 4.350 0.000 0.000 0.267 458 T C 1.979 176.745 174.700 0.109 0.000 1.040 458 T CA 2.755 64.878 62.100 0.038 0.000 1.156 458 T CB -0.313 68.603 68.868 0.080 0.000 0.863 458 T HN 0.728 nan 8.240 nan 0.000 0.430 459 E N -0.360 119.894 120.200 0.090 0.000 2.031 459 E HA -0.170 4.180 4.350 0.000 0.000 0.193 459 E C 2.294 178.944 176.600 0.083 0.000 0.994 459 E CA 1.333 57.781 56.400 0.080 0.000 0.800 459 E CB -0.086 29.648 29.700 0.058 0.000 0.752 459 E HN 0.430 nan 8.360 nan 0.000 0.447 460 E N 0.099 120.348 120.200 0.081 0.000 2.153 460 E HA -0.185 4.165 4.350 0.000 0.000 0.194 460 E C 1.801 178.447 176.600 0.077 0.000 0.988 460 E CA 0.725 57.164 56.400 0.065 0.000 0.811 460 E CB -0.427 29.309 29.700 0.060 0.000 0.746 460 E HN 0.369 nan 8.360 nan 0.000 0.466 461 F N 1.158 121.094 119.950 -0.024 0.000 2.134 461 F HA -0.144 4.383 4.527 0.000 0.000 0.299 461 F C 2.072 177.871 175.800 -0.001 0.000 1.097 461 F CA 1.115 59.100 58.000 -0.025 0.000 1.264 461 F CB -0.129 38.835 39.000 -0.059 0.000 1.001 461 F HN -0.074 nan 8.300 nan 0.000 0.479 462 L N 0.044 121.334 121.223 0.111 0.000 2.056 462 L HA -0.186 4.154 4.340 0.000 0.000 0.207 462 L C 2.434 179.264 176.870 -0.066 0.000 1.078 462 L CA 1.358 56.214 54.840 0.027 0.000 0.749 462 L CB -0.709 41.420 42.059 0.118 0.000 0.901 462 L HN 0.063 nan 8.230 nan 0.000 0.433 463 K N 0.124 120.500 120.400 -0.039 0.000 2.032 463 K HA -0.256 4.064 4.320 0.000 0.000 0.209 463 K C 2.047 178.589 176.600 -0.097 0.000 1.048 463 K CA 1.768 58.026 56.287 -0.049 0.000 0.927 463 K CB -0.115 32.375 32.500 -0.017 0.000 0.712 463 K HN 0.284 nan 8.250 nan 0.000 0.441 464 E N 0.328 120.450 120.200 -0.130 0.000 2.208 464 E HA -0.097 4.253 4.350 0.000 0.000 0.193 464 E C 1.658 178.127 176.600 -0.217 0.000 0.988 464 E CA 0.705 57.013 56.400 -0.153 0.000 0.828 464 E CB 0.089 29.704 29.700 -0.140 0.000 0.763 464 E HN 0.318 nan 8.360 nan 0.000 0.478 465 A N 0.228 122.858 122.820 -0.317 0.000 2.123 465 A HA 0.065 4.385 4.320 0.000 0.000 0.214 465 A C 1.792 179.270 177.584 -0.176 0.000 1.152 465 A CA 0.410 52.276 52.037 -0.285 0.000 0.728 465 A CB 0.010 18.730 19.000 -0.468 0.000 0.814 465 A HN 0.286 nan 8.150 nan 0.000 0.464 466 L N -1.250 119.842 121.223 -0.218 0.000 2.638 466 L HA 0.299 4.639 4.340 0.000 0.000 0.232 466 L C 1.321 177.924 176.870 -0.446 0.000 1.099 466 L CA -0.039 54.601 54.840 -0.332 0.000 0.883 466 L CB -0.056 41.877 42.059 -0.210 0.000 1.136 466 L HN 0.319 nan 8.230 nan 0.000 0.492 467 A N 0.215 122.859 122.820 -0.294 0.000 2.386 467 A HA 0.340 4.660 4.320 0.000 0.000 0.246 467 A C -0.284 177.105 177.584 -0.326 0.000 1.089 467 A CA -0.050 51.854 52.037 -0.222 0.000 0.790 467 A CB 0.020 18.975 19.000 -0.075 0.000 1.042 467 A HN 0.055 nan 8.150 nan 0.000 0.497 468 F N 0.215 120.106 119.950 -0.098 0.000 2.362 468 F HA 0.220 4.747 4.527 0.000 0.000 0.311 468 F C 1.202 176.963 175.800 -0.065 0.000 1.161 468 F CA -0.268 57.679 58.000 -0.088 0.000 1.085 468 F CB 0.332 39.295 39.000 -0.061 0.000 1.311 468 F HN 0.580 nan 8.300 nan 0.000 0.524 494 I N 1.370 121.931 120.570 -0.014 0.000 3.501 494 I HA 0.416 4.586 4.170 0.000 0.000 0.297 494 I C -0.656 175.454 176.117 -0.011 0.000 1.199 494 I CA -0.656 60.635 61.300 -0.015 0.000 0.987 494 I CB 1.219 39.208 38.000 -0.019 0.000 1.365 494 I HN 0.416 nan 8.210 nan 0.000 0.574 495 E N 2.114 122.308 120.200 -0.010 0.000 2.328 495 E HA 0.197 4.547 4.350 0.000 0.000 0.265 495 E C -0.976 175.623 176.600 -0.001 0.000 1.057 495 E CA 0.347 56.745 56.400 -0.004 0.000 0.916 495 E CB -0.082 29.615 29.700 -0.005 0.000 0.993 495 E HN 0.418 nan 8.360 nan 0.000 0.446 496 T N 4.797 119.355 114.554 0.007 0.000 3.078 496 T HA 0.301 4.651 4.350 0.000 0.000 0.328 496 T C -0.661 174.058 174.700 0.033 0.000 0.987 496 T CA -1.039 61.072 62.100 0.017 0.000 1.049 496 T CB 0.159 69.033 68.868 0.011 0.000 1.011 496 T HN 0.465 nan 8.240 nan 0.000 0.463 497 N N 2.461 121.196 118.700 0.059 0.000 3.112 497 N HA 0.132 4.872 4.740 0.000 0.000 0.231 497 N C -1.703 173.891 175.510 0.139 0.000 1.385 497 N CA -0.609 52.482 53.050 0.068 0.000 0.790 497 N CB 0.630 39.137 38.487 0.034 0.000 1.563 497 N HN 0.381 nan 8.380 nan 0.000 0.613 498 F N 1.821 121.752 119.950 -0.032 0.000 2.449 498 F HA 0.469 4.996 4.527 -0.000 0.000 0.342 498 F C -0.762 175.014 175.800 -0.041 0.000 1.127 498 F CA -0.408 57.568 58.000 -0.040 0.000 0.975 498 F CB 1.659 40.632 39.000 -0.046 0.000 1.146 498 F HN 0.278 nan 8.300 nan 0.000 0.444 499 Q N 7.404 126.825 119.800 -0.632 0.000 2.363 499 Q HA 0.365 4.705 4.340 0.000 0.000 0.265 499 Q C -2.477 173.052 176.000 -0.786 0.000 1.032 499 Q CA -2.091 53.356 55.803 -0.593 0.000 0.746 499 Q CB 1.626 30.205 28.738 -0.265 0.000 1.237 499 Q HN 0.449 nan 8.270 nan 0.000 0.475 500 P HA -0.056 nan 4.420 nan 0.000 0.261 500 P C -0.593 176.526 177.300 -0.301 0.000 1.183 500 P CA 0.500 63.251 63.100 -0.581 0.000 0.761 500 P CB 0.650 32.129 31.700 -0.369 0.000 0.785 501 E N 1.888 121.960 120.200 -0.213 0.000 2.288 501 E HA 0.512 4.862 4.350 0.000 0.000 0.268 501 E C 0.568 177.148 176.600 -0.032 0.000 0.885 501 E CA -0.245 56.093 56.400 -0.103 0.000 0.767 501 E CB 2.269 31.919 29.700 -0.084 0.000 1.220 501 E HN 0.607 nan 8.360 nan 0.000 0.427 502 G N 3.355 112.160 108.800 0.007 0.000 2.668 502 G HA2 -0.240 3.720 3.960 0.000 0.000 0.266 502 G HA3 -0.240 3.720 3.960 0.000 0.000 0.266 502 G C -0.387 174.597 174.900 0.139 0.000 1.328 502 G CA -0.128 45.005 45.100 0.055 0.000 0.911 502 G HN 0.578 nan 8.290 nan 0.000 0.567 503 D N -0.164 120.327 120.400 0.152 0.000 2.312 503 D HA 0.676 5.316 4.640 0.000 0.000 0.248 503 D C 0.368 176.870 176.300 0.335 0.000 1.086 503 D CA 1.132 55.258 54.000 0.210 0.000 0.948 503 D CB 1.375 42.227 40.800 0.087 0.000 1.162 503 D HN 0.682 nan 8.370 nan 0.000 0.446 504 F N -1.986 117.972 119.950 0.014 0.000 2.773 504 F HA 0.530 5.057 4.527 0.000 0.000 0.314 504 F C -1.336 174.474 175.800 0.017 0.000 1.160 504 F CA -0.971 57.040 58.000 0.020 0.000 0.920 504 F CB 1.325 40.343 39.000 0.031 0.000 1.323 504 F HN 0.294 nan 8.300 nan 0.000 0.457 505 S N 0.857 116.525 115.700 -0.052 0.000 2.579 505 S HA 0.708 5.178 4.470 0.000 0.000 0.272 505 S C -1.632 172.959 174.600 -0.015 0.000 1.141 505 S CA -1.045 57.058 58.200 -0.162 0.000 0.843 505 S CB 1.769 64.918 63.200 -0.086 0.000 1.122 505 S HN 0.924 nan 8.310 nan 0.000 0.468 506 L N 2.906 124.101 121.223 -0.047 0.000 2.281 506 L HA 0.542 4.882 4.340 0.000 0.000 0.285 506 L C 0.347 177.225 176.870 0.013 0.000 1.074 506 L CA -0.263 54.587 54.840 0.016 0.000 0.817 506 L CB 1.273 43.333 42.059 0.002 0.000 1.168 506 L HN 0.939 nan 8.230 nan 0.000 0.434 507 S N 1.966 117.685 115.700 0.032 0.000 2.500 507 S HA 0.906 5.376 4.470 0.000 0.000 0.301 507 S C -0.121 174.491 174.600 0.021 0.000 1.092 507 S CA -0.151 58.062 58.200 0.022 0.000 1.030 507 S CB 2.047 65.263 63.200 0.028 0.000 1.031 507 S HN 1.107 nan 8.310 nan 0.000 0.483 508 G N 2.707 111.515 108.800 0.014 0.000 2.785 508 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 508 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 508 G C 0.071 174.977 174.900 0.010 0.000 1.155 508 G CA -0.385 44.722 45.100 0.012 0.000 0.760 508 G HN 0.810 nan 8.290 nan 0.000 0.624 509 N N 0.166 118.871 118.700 0.008 0.000 2.364 509 N HA -0.119 4.621 4.740 0.000 0.000 0.183 509 N C 2.159 177.674 175.510 0.009 0.000 1.022 509 N CA 1.444 54.498 53.050 0.007 0.000 0.883 509 N CB -0.043 38.447 38.487 0.005 0.000 0.965 509 N HN 0.587 nan 8.380 nan 0.000 0.438 510 I N 1.508 122.085 120.570 0.011 0.000 2.130 510 I HA -0.171 3.999 4.170 0.000 0.000 0.234 510 I C 2.102 178.229 176.117 0.016 0.000 1.067 510 I CA 1.281 62.589 61.300 0.012 0.000 1.339 510 I CB -0.671 37.337 38.000 0.013 0.000 1.073 510 I HN -0.016 nan 8.210 nan 0.000 0.405 511 E N 0.502 120.714 120.200 0.021 0.000 2.284 511 E HA -0.293 4.057 4.350 0.000 0.000 0.200 511 E C 2.164 178.780 176.600 0.028 0.000 1.008 511 E CA 1.246 57.664 56.400 0.029 0.000 0.829 511 E CB -0.205 29.519 29.700 0.040 0.000 0.744 511 E HN 0.621 nan 8.360 nan 0.000 0.491 512 Q N -0.547 119.264 119.800 0.018 0.000 2.134 512 Q HA -0.046 4.294 4.340 0.000 0.000 0.195 512 Q C 2.205 178.212 176.000 0.011 0.000 0.958 512 Q CA 1.289 57.099 55.803 0.012 0.000 0.840 512 Q CB 0.210 28.951 28.738 0.005 0.000 0.918 512 Q HN 0.181 nan 8.270 nan 0.000 0.467 513 T N 1.584 116.144 114.554 0.010 0.000 2.746 513 T HA -0.092 4.258 4.350 0.000 0.000 0.267 513 T C 1.890 176.596 174.700 0.011 0.000 1.039 513 T CA 0.922 63.027 62.100 0.009 0.000 1.142 513 T CB -0.145 68.727 68.868 0.007 0.000 0.866 513 T HN 0.172 nan 8.240 nan 0.000 0.444 514 I N 1.904 122.482 120.570 0.014 0.000 2.179 514 I HA -0.208 3.962 4.170 0.000 0.000 0.242 514 I C 2.906 179.034 176.117 0.018 0.000 1.088 514 I CA 1.456 62.765 61.300 0.015 0.000 1.357 514 I CB -0.560 37.450 38.000 0.017 0.000 1.051 514 I HN 0.345 nan 8.210 nan 0.000 0.409 515 S N 1.170 116.883 115.700 0.023 0.000 2.365 515 S HA -0.267 4.203 4.470 0.000 0.000 0.225 515 S C 1.970 176.582 174.600 0.020 0.000 1.039 515 S CA 1.292 59.509 58.200 0.028 0.000 1.033 515 S CB -0.484 62.735 63.200 0.033 0.000 0.887 515 S HN 0.375 nan 8.310 nan 0.000 0.447 516 K N 1.437 121.845 120.400 0.014 0.000 1.978 516 K HA -0.096 4.224 4.320 0.000 0.000 0.214 516 K C 2.355 178.961 176.600 0.010 0.000 1.049 516 K CA 1.587 57.880 56.287 0.010 0.000 0.939 516 K CB -0.456 32.047 32.500 0.006 0.000 0.721 516 K HN 0.355 nan 8.250 nan 0.000 0.441 517 N N 1.138 119.845 118.700 0.010 0.000 2.069 517 N HA -0.220 4.520 4.740 0.000 0.000 0.196 517 N C 1.893 177.410 175.510 0.011 0.000 1.024 517 N CA 1.375 54.431 53.050 0.010 0.000 0.869 517 N CB -0.445 38.048 38.487 0.010 0.000 1.035 517 N HN 0.139 nan 8.380 nan 0.000 0.434 518 L N 0.627 121.858 121.223 0.014 0.000 1.921 518 L HA -0.175 4.165 4.340 0.000 0.000 0.219 518 L C 2.582 179.461 176.870 0.015 0.000 1.081 518 L CA 1.552 56.401 54.840 0.015 0.000 0.771 518 L CB -1.199 40.872 42.059 0.021 0.000 0.888 518 L HN 0.066 nan 8.230 nan 0.000 0.433 519 V N -3.465 116.459 119.914 0.017 0.000 2.453 519 V HA -0.264 3.856 4.120 0.000 0.000 0.252 519 V C 2.274 178.375 176.094 0.011 0.000 1.068 519 V CA 2.068 64.377 62.300 0.015 0.000 1.070 519 V CB -0.927 30.905 31.823 0.016 0.000 0.664 519 V HN 0.468 nan 8.190 nan 0.000 0.461 520 S N 0.828 116.534 115.700 0.010 0.000 2.727 520 S HA 0.227 4.697 4.470 0.000 0.000 0.226 520 S C 1.499 176.104 174.600 0.007 0.000 0.963 520 S CA 0.657 58.862 58.200 0.007 0.000 0.950 520 S CB -1.612 61.592 63.200 0.007 0.000 0.779 520 S HN 1.862 nan 8.310 nan 0.000 0.532 521 G N 2.355 111.160 108.800 0.009 0.000 2.395 521 G HA2 -0.274 3.686 3.960 0.000 0.000 0.300 521 G HA3 -0.274 3.686 3.960 0.000 0.000 0.300 521 G C 0.028 174.932 174.900 0.007 0.000 0.998 521 G CA 0.442 45.547 45.100 0.008 0.000 1.046 521 G HN 0.590 nan 8.290 nan 0.000 0.513 522 N N 0.138 118.842 118.700 0.008 0.000 2.679 522 N HA 0.153 4.893 4.740 0.000 0.000 0.302 522 N C 1.746 177.260 175.510 0.007 0.000 1.941 522 N CA -0.632 52.422 53.050 0.007 0.000 0.875 522 N CB -0.001 38.490 38.487 0.007 0.000 1.278 522 N HN 0.127 nan 8.380 nan 0.000 0.490 523 I N 0.919 121.493 120.570 0.007 0.000 2.399 523 I HA -0.351 3.819 4.170 0.000 0.000 0.254 523 I C 2.236 178.357 176.117 0.006 0.000 1.146 523 I CA 1.215 62.518 61.300 0.006 0.000 1.412 523 I CB -0.790 37.214 38.000 0.005 0.000 1.076 523 I HN 0.475 nan 8.210 nan 0.000 0.432 524 K N 1.180 121.584 120.400 0.007 0.000 1.965 524 K HA -0.153 4.167 4.320 0.000 0.000 0.218 524 K C 2.106 178.710 176.600 0.007 0.000 1.048 524 K CA 2.066 58.358 56.287 0.007 0.000 0.960 524 K CB -0.945 31.559 32.500 0.007 0.000 0.732 524 K HN 0.023 nan 8.250 nan 0.000 0.444 525 S N 1.186 116.891 115.700 0.007 0.000 2.400 525 S HA -0.136 4.334 4.470 0.000 0.000 0.232 525 S C 2.194 176.799 174.600 0.008 0.000 1.025 525 S CA 1.135 59.339 58.200 0.007 0.000 0.993 525 S CB -0.546 62.658 63.200 0.007 0.000 0.808 525 S HN 0.549 nan 8.310 nan 0.000 0.478 526 A N 0.930 123.755 122.820 0.008 0.000 1.940 526 A HA -0.069 4.251 4.320 0.000 0.000 0.219 526 A C 2.326 179.915 177.584 0.008 0.000 1.176 526 A CA 1.521 53.563 52.037 0.008 0.000 0.631 526 A CB -0.822 18.183 19.000 0.009 0.000 0.814 526 A HN 0.362 nan 8.150 nan 0.000 0.446 527 V N 0.156 120.074 119.914 0.007 0.000 2.307 527 V HA -0.264 3.856 4.120 0.000 0.000 0.245 527 V C 2.537 178.636 176.094 0.009 0.000 1.045 527 V CA 2.378 64.682 62.300 0.007 0.000 1.024 527 V CB -0.597 31.230 31.823 0.006 0.000 0.651 527 V HN 0.703 nan 8.190 nan 0.000 0.449 528 K N 0.310 120.715 120.400 0.009 0.000 1.987 528 K HA -0.259 4.061 4.320 0.000 0.000 0.216 528 K C 2.017 178.622 176.600 0.008 0.000 1.051 528 K CA 2.165 58.458 56.287 0.009 0.000 0.942 528 K CB -0.333 32.172 32.500 0.008 0.000 0.722 528 K HN 0.432 nan 8.250 nan 0.000 0.444 529 N N 0.522 119.227 118.700 0.008 0.000 2.205 529 N HA -0.118 4.622 4.740 0.000 0.000 0.186 529 N C 1.815 177.330 175.510 0.009 0.000 1.015 529 N CA 1.240 54.295 53.050 0.008 0.000 0.862 529 N CB -0.241 38.251 38.487 0.008 0.000 0.986 529 N HN 0.178 nan 8.380 nan 0.000 0.429 530 S N 0.795 116.501 115.700 0.010 0.000 2.387 530 S HA 0.099 4.569 4.470 0.000 0.000 0.226 530 S C 2.095 176.704 174.600 0.015 0.000 1.026 530 S CA 0.441 58.648 58.200 0.012 0.000 0.972 530 S CB 0.059 63.266 63.200 0.011 0.000 0.814 530 S HN 0.243 nan 8.310 nan 0.000 0.477 531 L N 1.015 122.246 121.223 0.014 0.000 2.095 531 L HA 0.015 4.355 4.340 0.000 0.000 0.204 531 L C 2.411 179.285 176.870 0.007 0.000 1.080 531 L CA 1.046 55.895 54.840 0.015 0.000 0.759 531 L CB -0.460 41.608 42.059 0.015 0.000 0.914 531 L HN 0.285 nan 8.230 nan 0.000 0.439 532 E N -0.060 120.142 120.200 0.005 0.000 2.265 532 E HA -0.155 4.195 4.350 0.000 0.000 0.196 532 E C 0.796 177.395 176.600 -0.001 0.000 0.996 532 E CA 0.291 56.691 56.400 -0.000 0.000 0.832 532 E CB 0.009 29.710 29.700 0.001 0.000 0.756 532 E HN 0.331 nan 8.360 nan 0.000 0.491 533 N N 0.840 119.543 118.700 0.004 0.000 2.476 533 N HA -0.003 4.737 4.740 0.000 0.000 0.276 533 N C -0.944 174.571 175.510 0.009 0.000 1.204 533 N CA -0.164 52.889 53.050 0.005 0.000 0.974 533 N CB 1.385 39.878 38.487 0.009 0.000 1.204 533 N HN -0.266 nan 8.380 nan 0.000 0.543 534 D N 0.831 121.237 120.400 0.011 0.000 3.134 534 D HA 0.313 4.953 4.640 0.000 0.000 0.248 534 D C -0.287 176.034 176.300 0.036 0.000 1.273 534 D CA 0.109 54.122 54.000 0.021 0.000 0.904 534 D CB -0.069 40.742 40.800 0.017 0.000 1.089 534 D HN 0.280 nan 8.370 nan 0.000 0.478 542 I N 1.426 121.983 120.570 -0.023 0.000 2.162 542 I HA -0.076 4.094 4.170 0.000 0.000 0.238 542 I C 2.674 178.783 176.117 -0.014 0.000 1.076 542 I CA 1.859 63.151 61.300 -0.014 0.000 1.353 542 I CB -0.286 37.709 38.000 -0.007 0.000 1.063 542 I HN 0.354 nan 8.210 nan 0.000 0.408 543 A N 0.412 123.222 122.820 -0.016 0.000 2.024 543 A HA -0.201 4.119 4.320 0.000 0.000 0.220 543 A C 2.109 179.680 177.584 -0.020 0.000 1.164 543 A CA 1.264 53.292 52.037 -0.016 0.000 0.643 543 A CB -0.727 18.262 19.000 -0.017 0.000 0.806 543 A HN 0.410 nan 8.150 nan 0.000 0.451 544 L N -0.930 120.276 121.223 -0.029 0.000 2.622 544 L HA 0.060 4.400 4.340 0.000 0.000 0.233 544 L C 0.784 177.640 176.870 -0.023 0.000 1.156 544 L CA 1.547 56.367 54.840 -0.032 0.000 0.866 544 L CB -0.181 41.851 42.059 -0.044 0.000 0.980 544 L HN 0.274 nan 8.230 nan 0.000 0.448 545 D N -2.110 118.280 120.400 -0.017 0.000 2.500 545 D HA 0.146 4.786 4.640 0.000 0.000 0.218 545 D C 0.574 176.870 176.300 -0.007 0.000 1.140 545 D CA 0.550 54.544 54.000 -0.011 0.000 0.830 545 D CB 0.592 41.387 40.800 -0.008 0.000 1.055 545 D HN 0.370 nan 8.370 nan 0.000 0.512 546 S N -0.898 114.798 115.700 -0.007 0.000 2.681 546 S HA 0.412 4.882 4.470 0.000 0.000 0.299 546 S C 0.501 175.099 174.600 -0.004 0.000 1.113 546 S CA -0.677 57.521 58.200 -0.003 0.000 1.013 546 S CB 1.467 64.666 63.200 -0.002 0.000 1.076 546 S HN -0.068 nan 8.310 nan 0.000 0.534 547 N N 1.366 120.065 118.700 -0.001 0.000 2.238 547 N HA 0.142 4.882 4.740 0.000 0.000 0.222 547 N C -0.453 175.058 175.510 0.001 0.000 1.133 547 N CA -0.142 52.907 53.050 -0.001 0.000 0.854 547 N CB -0.066 38.421 38.487 -0.000 0.000 1.041 547 N HN 0.640 nan 8.380 nan 0.000 0.510 548 N N 1.386 120.087 118.700 0.002 0.000 2.483 548 N HA 0.004 4.744 4.740 0.000 0.000 0.269 548 N C 0.737 176.251 175.510 0.006 0.000 1.209 548 N CA 0.280 53.333 53.050 0.005 0.000 0.969 548 N CB 1.939 40.429 38.487 0.005 0.000 1.173 548 N HN 0.140 nan 8.380 nan 0.000 0.475 549 E N 2.093 122.298 120.200 0.009 0.000 2.192 549 E HA 0.081 4.431 4.350 0.000 0.000 0.196 549 E C 1.430 178.041 176.600 0.018 0.000 0.922 549 E CA -0.165 56.242 56.400 0.013 0.000 0.924 549 E CB 0.155 29.863 29.700 0.013 0.000 0.911 549 E HN 0.533 nan 8.360 nan 0.000 0.478 550 R N 0.813 121.324 120.500 0.019 0.000 2.133 550 R HA -0.179 4.161 4.340 0.000 0.000 0.247 550 R C 2.589 178.903 176.300 0.023 0.000 1.151 550 R CA 1.621 57.735 56.100 0.023 0.000 0.971 550 R CB -0.421 29.891 30.300 0.020 0.000 0.866 550 R HN 0.309 nan 8.270 nan 0.000 0.447 551 L N 0.961 122.194 121.223 0.017 0.000 2.049 551 L HA -0.091 4.249 4.340 0.000 0.000 0.203 551 L C 2.354 179.231 176.870 0.012 0.000 1.074 551 L CA 1.361 56.209 54.840 0.014 0.000 0.749 551 L CB -0.257 41.808 42.059 0.010 0.000 0.907 551 L HN -0.013 nan 8.230 nan 0.000 0.439 552 K N -0.195 120.210 120.400 0.008 0.000 2.442 552 K HA -0.277 4.043 4.320 0.000 0.000 0.200 552 K C 1.671 178.275 176.600 0.006 0.000 1.045 552 K CA 1.885 58.173 56.287 0.002 0.000 0.937 552 K CB 0.076 32.577 32.500 0.001 0.000 0.757 552 K HN 0.528 nan 8.250 nan 0.000 0.474 553 E N -1.123 119.091 120.200 0.022 0.000 2.490 553 E HA 0.004 4.354 4.350 0.000 0.000 0.209 553 E C 1.424 178.055 176.600 0.051 0.000 0.971 553 E CA -0.017 56.409 56.400 0.042 0.000 0.988 553 E CB 0.307 30.042 29.700 0.058 0.000 1.029 553 E HN 0.172 nan 8.360 nan 0.000 0.496 554 S N -0.426 115.297 115.700 0.038 0.000 2.402 554 S HA -0.091 4.379 4.470 0.000 0.000 0.229 554 S C 1.854 176.474 174.600 0.033 0.000 1.021 554 S CA 1.196 59.421 58.200 0.041 0.000 0.974 554 S CB -0.019 63.199 63.200 0.030 0.000 0.800 554 S HN 0.198 nan 8.310 nan 0.000 0.484 555 V N 1.948 121.870 119.914 0.013 0.000 2.358 555 V HA -0.099 4.021 4.120 0.000 0.000 0.246 555 V C 2.555 178.633 176.094 -0.028 0.000 1.047 555 V CA 1.724 64.023 62.300 -0.002 0.000 1.035 555 V CB -0.564 31.247 31.823 -0.020 0.000 0.658 555 V HN 0.455 nan 8.190 nan 0.000 0.452 556 K N 0.283 120.649 120.400 -0.057 0.000 2.057 556 K HA -0.137 4.183 4.320 0.000 0.000 0.207 556 K C 2.030 178.513 176.600 -0.195 0.000 1.049 556 K CA 1.431 57.603 56.287 -0.192 0.000 0.931 556 K CB -0.319 32.137 32.500 -0.073 0.000 0.714 556 K HN 0.469 nan 8.250 nan 0.000 0.440 557 N N 1.034 119.784 118.700 0.083 0.000 2.188 557 N HA -0.118 4.622 4.740 0.000 0.000 0.184 557 N C 1.791 177.379 175.510 0.131 0.000 1.018 557 N CA 1.114 54.303 53.050 0.231 0.000 0.858 557 N CB -0.160 38.446 38.487 0.199 0.000 0.989 557 N HN 0.162 nan 8.380 nan 0.000 0.426 558 A N 0.820 123.678 122.820 0.063 0.000 1.902 558 A HA -0.199 4.121 4.320 0.000 0.000 0.217 558 A C 2.151 179.764 177.584 0.047 0.000 1.181 558 A CA 1.131 53.194 52.037 0.044 0.000 0.623 558 A CB -1.023 18.000 19.000 0.040 0.000 0.818 558 A HN 0.402 nan 8.150 nan 0.000 0.443 559 Y N -0.243 120.003 120.300 -0.091 0.000 2.097 559 Y HA -0.262 4.288 4.550 -0.000 0.000 0.282 559 Y C 2.007 177.939 175.900 0.054 0.000 1.152 559 Y CA 2.002 60.078 58.100 -0.040 0.000 1.136 559 Y CB -0.678 37.617 38.460 -0.275 0.000 0.975 559 Y HN 0.303 nan 8.280 nan 0.000 0.498 560 F N 0.096 120.086 119.950 0.067 0.000 2.134 560 F HA -0.215 4.312 4.527 0.000 0.000 0.299 560 F C 2.683 178.382 175.800 -0.168 0.000 1.097 560 F CA 0.644 58.599 58.000 -0.074 0.000 1.264 560 F CB -0.819 38.248 39.000 0.111 0.000 1.001 560 F HN 0.193 nan 8.300 nan 0.000 0.479 561 A N 0.803 123.667 122.820 0.072 0.000 1.997 561 A HA -0.279 4.041 4.320 0.000 0.000 0.221 561 A C 2.070 179.579 177.584 -0.125 0.000 1.172 561 A CA 2.452 54.472 52.037 -0.028 0.000 0.645 561 A CB -0.666 18.328 19.000 -0.010 0.000 0.813 561 A HN 0.593 nan 8.150 nan 0.000 0.454 562 K N -3.660 116.604 120.400 -0.225 0.000 2.425 562 K HA 0.225 4.545 4.320 0.000 0.000 0.201 562 K C 1.159 177.469 176.600 -0.484 0.000 1.128 562 K CA 0.212 56.277 56.287 -0.369 0.000 1.000 562 K CB -0.069 32.141 32.500 -0.483 0.000 0.961 562 K HN 0.406 nan 8.250 nan 0.000 0.555 563 Y N 1.130 121.266 120.300 -0.272 0.000 2.507 563 Y HA 0.256 4.806 4.550 -0.000 0.000 0.263 563 Y C 2.481 178.251 175.900 -0.218 0.000 1.093 563 Y CA 0.099 58.019 58.100 -0.299 0.000 1.285 563 Y CB 0.399 38.520 38.460 -0.565 0.000 1.115 563 Y HN 0.219 nan 8.280 nan 0.000 0.533 564 G N 0.489 109.251 108.800 -0.063 0.000 2.556 564 G HA2 -0.391 3.569 3.960 0.000 0.000 0.220 564 G HA3 -0.391 3.569 3.960 0.000 0.000 0.220 564 G C 1.796 176.673 174.900 -0.038 0.000 1.156 564 G CA 1.748 46.826 45.100 -0.036 0.000 0.766 564 G HN 0.456 nan 8.290 nan 0.000 0.583 565 S N -0.548 115.119 115.700 -0.056 0.000 2.558 565 S HA 0.184 4.654 4.470 0.000 0.000 0.217 565 S C 1.726 176.318 174.600 -0.013 0.000 0.975 565 S CA 0.754 58.930 58.200 -0.041 0.000 0.912 565 S CB 0.126 63.292 63.200 -0.056 0.000 0.776 565 S HN 0.463 nan 8.310 nan 0.000 0.526 566 K N 0.743 121.148 120.400 0.007 0.000 2.358 566 K HA 0.323 4.643 4.320 0.000 0.000 0.197 566 K C -0.011 176.622 176.600 0.054 0.000 1.025 566 K CA -0.029 56.279 56.287 0.035 0.000 1.104 566 K CB 0.659 33.196 32.500 0.062 0.000 0.855 566 K HN 0.247 nan 8.250 nan 0.000 0.531 567 S N -0.773 114.958 115.700 0.052 0.000 2.566 567 S HA 0.216 4.686 4.470 0.000 0.000 0.273 567 S C 0.206 174.839 174.600 0.054 0.000 1.157 567 S CA -0.656 57.576 58.200 0.054 0.000 0.938 567 S CB 1.721 64.963 63.200 0.070 0.000 1.087 567 S HN 0.033 nan 8.310 nan 0.000 0.474 568 S N 3.010 118.733 115.700 0.039 0.000 2.387 568 S HA -0.055 4.415 4.470 0.000 0.000 0.226 568 S C 1.759 176.390 174.600 0.052 0.000 1.026 568 S CA 1.002 59.223 58.200 0.036 0.000 0.972 568 S CB -0.355 62.853 63.200 0.012 0.000 0.814 568 S HN 0.679 nan 8.310 nan 0.000 0.477 569 L N 1.669 122.922 121.223 0.050 0.000 2.046 569 L HA -0.009 4.331 4.340 0.000 0.000 0.208 569 L C 2.391 179.352 176.870 0.151 0.000 1.077 569 L CA 1.837 56.717 54.840 0.066 0.000 0.747 569 L CB -1.055 41.032 42.059 0.047 0.000 0.896 569 L HN 0.291 nan 8.230 nan 0.000 0.432 570 S N -0.615 115.195 115.700 0.183 0.000 2.356 570 S HA -0.270 4.200 4.470 0.000 0.000 0.223 570 S C 2.342 177.114 174.600 0.286 0.000 1.032 570 S CA 1.516 59.900 58.200 0.306 0.000 1.005 570 S CB -0.393 62.921 63.200 0.189 0.000 0.867 570 S HN 0.565 nan 8.310 nan 0.000 0.449 571 R N 0.081 120.676 120.500 0.158 0.000 2.096 571 R HA 0.054 4.394 4.340 0.000 0.000 0.235 571 R C 2.285 178.681 176.300 0.161 0.000 1.127 571 R CA 1.590 57.760 56.100 0.117 0.000 0.968 571 R CB -0.331 30.008 30.300 0.065 0.000 0.861 571 R HN 0.513 nan 8.270 nan 0.000 0.440 572 I N 0.545 121.208 120.570 0.155 0.000 2.286 572 I HA -0.273 3.897 4.170 0.000 0.000 0.245 572 I C 2.022 178.233 176.117 0.155 0.000 1.104 572 I CA 1.010 62.409 61.300 0.166 0.000 1.397 572 I CB -0.118 37.980 38.000 0.163 0.000 1.072 572 I HN 0.238 nan 8.210 nan 0.000 0.417 573 L N -0.326 121.018 121.223 0.202 0.000 2.081 573 L HA -0.292 4.048 4.340 0.000 0.000 0.212 573 L C 2.650 179.590 176.870 0.117 0.000 1.080 573 L CA 1.495 56.478 54.840 0.238 0.000 0.754 573 L CB -0.888 41.417 42.059 0.410 0.000 0.893 573 L HN 0.285 nan 8.230 nan 0.000 0.433 574 Y N 0.651 120.809 120.300 -0.237 0.000 2.053 574 Y HA -0.341 4.209 4.550 -0.000 0.000 0.277 574 Y C 2.829 178.472 175.900 -0.428 0.000 1.159 574 Y CA 1.934 59.499 58.100 -0.890 0.000 1.125 574 Y CB -0.571 37.449 38.460 -0.733 0.000 0.969 574 Y HN 0.026 nan 8.280 nan 0.000 0.492 575 S N 0.523 116.007 115.700 -0.360 0.000 2.383 575 S HA -0.195 4.275 4.470 0.000 0.000 0.229 575 S C 2.088 176.526 174.600 -0.270 0.000 1.030 575 S CA 1.674 59.652 58.200 -0.369 0.000 1.002 575 S CB -0.565 62.573 63.200 -0.104 0.000 0.829 575 S HN 0.515 nan 8.310 nan 0.000 0.467 576 I N 0.488 120.973 120.570 -0.142 0.000 2.202 576 I HA -0.152 4.018 4.170 0.000 0.000 0.242 576 I C 2.617 178.676 176.117 -0.097 0.000 1.091 576 I CA 1.068 62.315 61.300 -0.088 0.000 1.368 576 I CB -0.436 37.563 38.000 -0.001 0.000 1.058 576 I HN 0.276 nan 8.210 nan 0.000 0.410 577 S N 0.370 116.025 115.700 -0.076 0.000 2.399 577 S HA -0.224 4.246 4.470 0.000 0.000 0.231 577 S C 1.953 176.497 174.600 -0.093 0.000 1.022 577 S CA 1.497 59.699 58.200 0.002 0.000 0.983 577 S CB -0.147 63.197 63.200 0.240 0.000 0.803 577 S HN 0.309 nan 8.310 nan 0.000 0.480 578 K N 0.393 120.626 120.400 -0.279 0.000 2.404 578 K HA 0.204 4.524 4.320 0.000 0.000 0.194 578 K C -0.231 176.243 176.600 -0.210 0.000 1.023 578 K CA -0.144 55.971 56.287 -0.287 0.000 1.094 578 K CB 0.053 32.211 32.500 -0.569 0.000 0.841 578 K HN 0.221 nan 8.250 nan 0.000 0.523 579 R N 1.609 121.997 120.500 -0.187 0.000 3.205 579 R HA -0.178 4.162 4.340 0.000 0.000 0.249 579 R C -1.177 175.018 176.300 -0.176 0.000 0.937 579 R CA 0.949 56.949 56.100 -0.166 0.000 0.641 579 R CB -1.679 28.544 30.300 -0.127 0.000 1.114 579 R HN 0.414 nan 8.270 nan 0.000 0.451 580 E N -0.835 119.254 120.200 -0.186 0.000 2.416 580 E HA 0.411 4.761 4.350 0.000 0.000 0.273 580 E C 0.433 176.969 176.600 -0.106 0.000 0.935 580 E CA -0.386 55.938 56.400 -0.127 0.000 0.784 580 E CB 2.010 31.642 29.700 -0.113 0.000 1.301 580 E HN 0.071 nan 8.360 nan 0.000 0.454 581 V N -2.889 117.005 119.914 -0.033 0.000 3.392 581 V HA 0.116 4.236 4.120 0.000 0.000 0.294 581 V C 0.842 176.958 176.094 0.036 0.000 1.561 581 V CA -0.018 62.276 62.300 -0.010 0.000 1.056 581 V CB 0.416 32.231 31.823 -0.013 0.000 0.882 581 V HN 0.562 nan 8.190 nan 0.000 0.440 582 D N 2.028 122.457 120.400 0.048 0.000 2.133 582 D HA -0.285 4.355 4.640 0.000 0.000 0.192 582 D C 1.609 177.943 176.300 0.056 0.000 1.001 582 D CA 2.602 56.635 54.000 0.056 0.000 0.844 582 D CB 0.103 40.935 40.800 0.052 0.000 0.944 582 D HN 0.646 nan 8.370 nan 0.000 0.447 583 D N -0.078 120.359 120.400 0.063 0.000 2.117 583 D HA -0.120 4.520 4.640 0.000 0.000 0.198 583 D C 2.144 178.490 176.300 0.077 0.000 0.982 583 D CA 0.566 54.612 54.000 0.077 0.000 0.828 583 D CB -0.035 40.834 40.800 0.114 0.000 0.967 583 D HN 0.013 nan 8.370 nan 0.000 0.464 584 L N -0.269 121.001 121.223 0.079 0.000 2.093 584 L HA -0.069 4.271 4.340 0.000 0.000 0.208 584 L C 2.504 179.424 176.870 0.084 0.000 1.085 584 L CA 0.759 55.657 54.840 0.097 0.000 0.755 584 L CB -0.534 41.584 42.059 0.098 0.000 0.904 584 L HN 0.030 nan 8.230 nan 0.000 0.435 585 V N -0.918 119.036 119.914 0.066 0.000 2.515 585 V HA -0.230 3.890 4.120 0.000 0.000 0.250 585 V C 2.409 178.535 176.094 0.052 0.000 1.058 585 V CA 1.646 63.982 62.300 0.061 0.000 1.064 585 V CB -0.256 31.602 31.823 0.058 0.000 0.675 585 V HN 0.496 nan 8.190 nan 0.000 0.461 586 E N -0.600 119.630 120.200 0.050 0.000 2.307 586 E HA -0.029 4.321 4.350 0.000 0.000 0.195 586 E C 1.648 178.271 176.600 0.037 0.000 0.975 586 E CA 0.474 56.898 56.400 0.039 0.000 0.878 586 E CB 0.299 30.021 29.700 0.038 0.000 0.845 586 E HN 0.564 nan 8.360 nan 0.000 0.488 587 N N -0.159 118.569 118.700 0.047 0.000 2.360 587 N HA 0.035 4.775 4.740 0.000 0.000 0.211 587 N C 0.025 175.566 175.510 0.051 0.000 1.147 587 N CA -0.188 52.888 53.050 0.043 0.000 0.866 587 N CB 0.497 39.009 38.487 0.041 0.000 1.206 587 N HN 0.075 nan 8.380 nan 0.000 0.478 588 L N 3.044 124.310 121.223 0.073 0.000 2.485 588 L HA 0.067 4.407 4.340 0.000 0.000 0.275 588 L C 0.453 177.366 176.870 0.072 0.000 1.207 588 L CA -0.063 54.828 54.840 0.086 0.000 0.855 588 L CB 0.141 42.283 42.059 0.138 0.000 1.114 588 L HN 0.055 nan 8.230 nan 0.000 0.485 589 D N 3.154 123.590 120.400 0.059 0.000 2.658 589 D HA -0.119 4.521 4.640 0.000 0.000 0.230 589 D C 1.144 177.479 176.300 0.059 0.000 1.118 589 D CA 0.338 54.366 54.000 0.047 0.000 0.848 589 D CB 0.961 41.787 40.800 0.045 0.000 1.160 589 D HN 0.465 nan 8.370 nan 0.000 0.497 590 V N 3.706 123.624 119.914 0.006 0.000 3.140 590 V HA -0.201 3.919 4.120 0.000 0.000 0.269 590 V C 2.178 178.292 176.094 0.033 0.000 1.149 590 V CA 1.690 63.962 62.300 -0.047 0.000 1.162 590 V CB -0.256 31.421 31.823 -0.243 0.000 0.756 590 V HN 0.500 nan 8.190 nan 0.000 0.523 591 S N -0.815 114.942 115.700 0.094 0.000 2.446 591 S HA -0.099 4.371 4.470 0.000 0.000 0.225 591 S C 1.694 176.426 174.600 0.221 0.000 1.016 591 S CA 0.488 58.804 58.200 0.193 0.000 0.943 591 S CB -0.078 63.201 63.200 0.132 0.000 0.786 591 S HN 0.578 nan 8.310 nan 0.000 0.508 592 Q N 1.169 121.066 119.800 0.162 0.000 2.212 592 Q HA 0.086 4.426 4.340 0.000 0.000 0.213 592 Q C 1.243 177.326 176.000 0.138 0.000 0.874 592 Q CA -0.220 55.652 55.803 0.116 0.000 0.965 592 Q CB -0.467 28.331 28.738 0.100 0.000 1.074 592 Q HN 0.744 nan 8.270 nan 0.000 0.473 593 W N -0.066 121.248 121.300 0.023 0.000 2.325 593 W HA -0.220 4.440 4.660 0.000 0.000 0.299 593 W C 0.416 176.925 176.519 -0.017 0.000 1.215 593 W CA 1.168 58.509 57.345 -0.006 0.000 1.244 593 W CB -0.562 28.862 29.460 -0.060 0.000 1.140 593 W HN 0.184 nan 8.180 nan 0.000 0.523 594 K N -0.113 119.720 120.400 -0.945 0.000 2.280 594 K HA -0.162 4.158 4.320 0.000 0.000 0.202 594 K C 1.953 178.293 176.600 -0.435 0.000 1.047 594 K CA 1.641 57.331 56.287 -0.995 0.000 0.942 594 K CB -0.615 31.129 32.500 -1.260 0.000 0.739 594 K HN 0.117 nan 8.250 nan 0.000 0.457 595 F N 1.718 121.523 119.950 -0.241 0.000 2.187 595 F HA -0.045 4.482 4.527 -0.000 0.000 0.295 595 F C 1.751 177.560 175.800 0.014 0.000 1.091 595 F CA 0.879 58.892 58.000 0.022 0.000 1.308 595 F CB -0.098 38.951 39.000 0.083 0.000 1.030 595 F HN -0.163 nan 8.300 nan 0.000 0.487 596 I N -0.506 120.048 120.570 -0.027 0.000 2.127 596 I HA -0.351 3.819 4.170 0.000 0.000 0.241 596 I C 2.769 178.815 176.117 -0.118 0.000 1.075 596 I CA 1.592 62.850 61.300 -0.071 0.000 1.334 596 I CB -1.178 36.873 38.000 0.085 0.000 1.040 596 I HN 0.244 nan 8.210 nan 0.000 0.405 597 S N 1.219 116.881 115.700 -0.063 0.000 2.369 597 S HA -0.324 4.146 4.470 0.000 0.000 0.225 597 S C 2.154 176.692 174.600 -0.102 0.000 1.043 597 S CA 2.377 60.547 58.200 -0.049 0.000 1.074 597 S CB -0.286 62.879 63.200 -0.058 0.000 0.962 597 S HN 0.269 nan 8.310 nan 0.000 0.433 598 K N 1.467 121.772 120.400 -0.158 0.000 2.160 598 K HA 0.054 4.374 4.320 0.000 0.000 0.206 598 K C 1.971 178.470 176.600 -0.169 0.000 1.047 598 K CA 1.669 57.889 56.287 -0.111 0.000 0.930 598 K CB -1.043 31.470 32.500 0.020 0.000 0.720 598 K HN 0.411 nan 8.250 nan 0.000 0.450 599 A N 0.615 123.250 122.820 -0.309 0.000 1.873 599 A HA -0.074 4.246 4.320 0.000 0.000 0.215 599 A C 2.242 179.715 177.584 -0.186 0.000 1.186 599 A CA 1.641 53.481 52.037 -0.328 0.000 0.616 599 A CB -0.625 18.097 19.000 -0.464 0.000 0.823 599 A HN 0.336 nan 8.150 nan 0.000 0.442 600 I N -0.313 120.193 120.570 -0.107 0.000 2.208 600 I HA -0.308 3.862 4.170 0.000 0.000 0.245 600 I C 2.677 178.811 176.117 0.027 0.000 1.097 600 I CA 1.291 62.596 61.300 0.008 0.000 1.363 600 I CB -0.428 37.614 38.000 0.069 0.000 1.051 600 I HN 0.350 nan 8.210 nan 0.000 0.413 601 Q N 0.506 120.301 119.800 -0.008 0.000 2.079 601 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 601 Q C 1.651 177.638 176.000 -0.023 0.000 0.974 601 Q CA 1.509 57.316 55.803 0.007 0.000 0.840 601 Q CB -0.655 28.080 28.738 -0.005 0.000 0.898 601 Q HN 0.503 nan 8.270 nan 0.000 0.430 602 N N 0.047 118.704 118.700 -0.072 0.000 2.461 602 N HA -0.017 4.723 4.740 0.000 0.000 0.188 602 N C 1.064 176.487 175.510 -0.144 0.000 1.134 602 N CA 0.079 53.077 53.050 -0.088 0.000 0.878 602 N CB 0.243 38.678 38.487 -0.087 0.000 0.972 602 N HN 0.073 nan 8.380 nan 0.000 0.456 603 L N -1.521 119.564 121.223 -0.230 0.000 2.609 603 L HA 0.305 4.645 4.340 0.000 0.000 0.230 603 L C -0.568 175.983 176.870 -0.532 0.000 1.064 603 L CA 0.839 55.414 54.840 -0.440 0.000 0.873 603 L CB 0.277 41.935 42.059 -0.668 0.000 1.139 603 L HN 0.037 nan 8.230 nan 0.000 0.490 604 Y N 0.783 121.066 120.300 -0.028 0.000 2.480 604 Y HA 0.392 4.942 4.550 0.000 0.000 0.356 604 Y C -1.676 174.215 175.900 -0.014 0.000 0.922 604 Y CA -1.507 56.582 58.100 -0.019 0.000 1.146 604 Y CB 0.302 38.753 38.460 -0.016 0.000 1.185 604 Y HN 0.094 nan 8.280 nan 0.000 0.624 605 P HA -0.067 nan 4.420 nan 0.000 0.225 605 P C -0.036 177.298 177.300 0.057 0.000 1.156 605 P CA 1.290 64.423 63.100 0.056 0.000 0.787 605 P CB 0.418 32.130 31.700 0.020 0.000 0.802 606 N N -0.625 118.115 118.700 0.068 0.000 2.204 606 N HA 0.046 4.786 4.740 0.000 0.000 0.219 606 N C -0.145 175.397 175.510 0.054 0.000 1.151 606 N CA -0.092 52.988 53.050 0.050 0.000 0.867 606 N CB 0.307 38.817 38.487 0.040 0.000 1.043 606 N HN -0.061 nan 8.380 nan 0.000 0.516 607 D N 1.145 121.592 120.400 0.079 0.000 2.400 607 D HA 0.124 4.764 4.640 0.000 0.000 0.272 607 D C 0.495 176.791 176.300 -0.007 0.000 1.220 607 D CA -0.473 53.546 54.000 0.032 0.000 0.897 607 D CB 0.536 41.363 40.800 0.044 0.000 1.134 607 D HN -0.037 nan 8.370 nan 0.000 0.507 608 I N 2.446 123.013 120.570 -0.005 0.000 2.361 608 I HA -0.113 4.057 4.170 0.000 0.000 0.251 608 I C 1.907 177.998 176.117 -0.043 0.000 1.133 608 I CA 1.486 62.779 61.300 -0.011 0.000 1.413 608 I CB 0.065 38.063 38.000 -0.002 0.000 1.073 608 I HN 0.350 nan 8.210 nan 0.000 0.424 609 A N -0.455 122.326 122.820 -0.066 0.000 1.855 609 A HA -0.252 4.068 4.320 0.000 0.000 0.215 609 A C 2.299 179.800 177.584 -0.138 0.000 1.191 609 A CA 1.791 53.779 52.037 -0.081 0.000 0.613 609 A CB -0.862 18.094 19.000 -0.073 0.000 0.829 609 A HN 0.504 nan 8.150 nan 0.000 0.442 610 Q N -0.166 119.490 119.800 -0.241 0.000 2.050 610 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 610 Q C 2.248 178.013 176.000 -0.392 0.000 0.980 610 Q CA 2.176 57.717 55.803 -0.437 0.000 0.840 610 Q CB -0.317 27.909 28.738 -0.853 0.000 0.898 610 Q HN 0.622 nan 8.270 nan 0.000 0.424 611 R N -0.318 120.013 120.500 -0.281 0.000 2.094 611 R HA -0.190 4.150 4.340 0.000 0.000 0.239 611 R C 1.637 177.928 176.300 -0.015 0.000 1.137 611 R CA 1.869 57.942 56.100 -0.045 0.000 0.943 611 R CB -0.348 29.985 30.300 0.056 0.000 0.850 611 R HN 0.350 nan 8.270 nan 0.000 0.433 612 N N 0.961 119.646 118.700 -0.025 0.000 2.166 612 N HA -0.165 4.575 4.740 0.000 0.000 0.186 612 N C 0.730 176.243 175.510 0.005 0.000 1.019 612 N CA 0.904 53.957 53.050 0.005 0.000 0.856 612 N CB -0.332 38.155 38.487 -0.000 0.000 0.993 612 N HN 0.462 nan 8.380 nan 0.000 0.426 617 K N 1.257 121.707 120.400 0.083 0.000 2.026 617 K HA -0.127 4.193 4.320 0.000 0.000 0.208 617 K C 2.039 178.663 176.600 0.041 0.000 1.048 617 K CA 1.644 57.966 56.287 0.059 0.000 0.929 617 K CB 0.104 32.630 32.500 0.044 0.000 0.713 617 K HN 0.096 nan 8.250 nan 0.000 0.439 618 L N 0.548 121.790 121.223 0.033 0.000 2.083 618 L HA -0.060 4.280 4.340 0.000 0.000 0.209 618 L C 2.014 178.840 176.870 -0.073 0.000 1.083 618 L CA 2.126 56.970 54.840 0.007 0.000 0.752 618 L CB -0.969 41.117 42.059 0.045 0.000 0.899 618 L HN 0.250 nan 8.230 nan 0.000 0.433 619 G N -1.259 107.470 108.800 -0.118 0.000 2.404 619 G HA2 -0.256 3.704 3.960 0.000 0.000 0.215 619 G HA3 -0.256 3.704 3.960 0.000 0.000 0.215 619 G C 1.291 176.038 174.900 -0.255 0.000 1.174 619 G CA 0.755 45.617 45.100 -0.397 0.000 0.780 619 G HN 0.394 nan 8.290 nan 0.000 0.537 620 D N 0.146 120.566 120.400 0.033 0.000 2.104 620 D HA -0.056 4.584 4.640 0.000 0.000 0.194 620 D C 1.761 178.065 176.300 0.007 0.000 0.994 620 D CA 0.469 54.532 54.000 0.105 0.000 0.830 620 D CB -0.117 40.749 40.800 0.109 0.000 0.959 620 D HN 0.218 nan 8.370 nan 0.000 0.452 624 E N 0.792 120.990 120.200 -0.003 0.000 2.401 624 E HA 0.045 4.395 4.350 0.000 0.000 0.199 624 E C 0.296 176.903 176.600 0.012 0.000 1.023 624 E CA 1.142 57.547 56.400 0.008 0.000 0.859 624 E CB 0.021 29.725 29.700 0.007 0.000 0.780 624 E HN 0.295 nan 8.360 nan 0.000 0.523 625 N N -0.861 117.846 118.700 0.012 0.000 2.234 625 N HA 0.086 4.826 4.740 0.000 0.000 0.227 625 N C 0.320 175.921 175.510 0.151 0.000 1.151 625 N CA 0.575 53.651 53.050 0.044 0.000 0.865 625 N CB 1.372 39.841 38.487 -0.030 0.000 1.066 625 N HN 0.261 nan 8.380 nan 0.000 0.515 626 G N 1.070 109.929 108.800 0.098 0.000 2.184 626 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 626 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 626 G C -0.173 174.744 174.900 0.029 0.000 0.975 626 G CA 0.147 45.288 45.100 0.067 0.000 0.642 626 G HN 0.498 nan 8.290 nan 0.000 0.536 627 H N 0.297 119.300 119.070 -0.112 0.000 2.588 627 H HA 0.406 4.962 4.556 0.000 0.000 0.223 627 H C 1.647 176.861 175.328 -0.190 0.000 1.804 627 H CA -0.233 55.713 56.048 -0.170 0.000 1.269 627 H CB 0.482 30.084 29.762 -0.267 0.000 1.670 627 H HN 0.205 nan 8.280 nan 0.000 0.539 628 R N 0.811 121.274 120.500 -0.062 0.000 2.094 628 R HA -0.195 4.145 4.340 0.000 0.000 0.239 628 R C 1.424 177.678 176.300 -0.076 0.000 1.137 628 R CA 1.637 57.706 56.100 -0.052 0.000 0.943 628 R CB 0.193 30.485 30.300 -0.014 0.000 0.850 628 R HN 0.417 nan 8.270 nan 0.000 0.433 629 Q N 0.732 120.489 119.800 -0.072 0.000 2.084 629 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 629 Q C 1.454 177.384 176.000 -0.117 0.000 0.978 629 Q CA 1.899 57.673 55.803 -0.049 0.000 0.844 629 Q CB -0.223 28.505 28.738 -0.015 0.000 0.898 629 Q HN 0.359 nan 8.270 nan 0.000 0.426 630 D N -1.175 119.072 120.400 -0.254 0.000 2.312 630 D HA -0.076 4.564 4.640 0.000 0.000 0.211 630 D C 1.678 177.662 176.300 -0.527 0.000 0.964 630 D CA 1.087 54.771 54.000 -0.527 0.000 0.877 630 D CB -0.038 40.112 40.800 -1.082 0.000 0.924 630 D HN 0.346 nan 8.370 nan 0.000 0.515 631 S N 0.293 115.745 115.700 -0.413 0.000 2.395 631 S HA -0.021 4.449 4.470 0.000 0.000 0.225 631 S C 2.183 176.445 174.600 -0.563 0.000 1.027 631 S CA 0.171 58.029 58.200 -0.570 0.000 0.965 631 S CB -0.520 62.399 63.200 -0.468 0.000 0.812 631 S HN 0.193 nan 8.310 nan 0.000 0.482 632 L N 1.243 122.334 121.223 -0.220 0.000 2.093 632 L HA -0.051 4.289 4.340 0.000 0.000 0.208 632 L C 2.908 179.817 176.870 0.064 0.000 1.085 632 L CA 1.449 56.264 54.840 -0.042 0.000 0.755 632 L CB -1.297 40.737 42.059 -0.040 0.000 0.904 632 L HN 0.354 nan 8.230 nan 0.000 0.435 633 T N 0.433 115.017 114.554 0.050 0.000 2.708 633 T HA -0.129 4.221 4.350 0.000 0.000 0.266 633 T C 2.005 176.784 174.700 0.132 0.000 1.037 633 T CA 1.202 63.412 62.100 0.183 0.000 1.146 633 T CB -0.210 68.763 68.868 0.174 0.000 0.865 633 T HN 0.180 nan 8.240 nan 0.000 0.435 634 L N -0.557 120.656 121.223 -0.017 0.000 2.046 634 L HA -0.079 4.261 4.340 0.000 0.000 0.208 634 L C 2.401 179.319 176.870 0.080 0.000 1.077 634 L CA 1.548 56.389 54.840 0.001 0.000 0.747 634 L CB -0.643 41.330 42.059 -0.143 0.000 0.896 634 L HN 0.377 nan 8.230 nan 0.000 0.432 635 Y N -0.746 119.576 120.300 0.037 0.000 2.181 635 Y HA -0.321 4.229 4.550 -0.000 0.000 0.288 635 Y C 2.533 178.480 175.900 0.079 0.000 1.146 635 Y CA 0.506 58.623 58.100 0.029 0.000 1.164 635 Y CB -0.095 38.350 38.460 -0.024 0.000 0.982 635 Y HN 0.149 nan 8.280 nan 0.000 0.515 636 L N 0.797 122.201 121.223 0.302 0.000 1.989 636 L HA -0.193 4.147 4.340 0.000 0.000 0.211 636 L C 2.418 179.378 176.870 0.149 0.000 1.071 636 L CA 2.116 57.101 54.840 0.242 0.000 0.749 636 L CB -1.224 40.998 42.059 0.271 0.000 0.890 636 L HN 0.111 nan 8.230 nan 0.000 0.431 637 A N -0.788 122.129 122.820 0.161 0.000 2.084 637 A HA -0.038 4.282 4.320 0.000 0.000 0.221 637 A C 2.175 179.815 177.584 0.094 0.000 1.161 637 A CA 1.687 53.796 52.037 0.120 0.000 0.653 637 A CB -0.995 18.077 19.000 0.121 0.000 0.802 637 A HN 0.637 nan 8.150 nan 0.000 0.457 638 A N -1.991 120.894 122.820 0.110 0.000 2.348 638 A HA 0.456 4.776 4.320 0.000 0.000 0.224 638 A C 1.626 179.243 177.584 0.055 0.000 1.227 638 A CA 0.987 53.075 52.037 0.085 0.000 0.885 638 A CB -0.736 18.332 19.000 0.113 0.000 0.933 638 A HN 1.830 nan 8.150 nan 0.000 0.506 639 G N -0.101 108.730 108.800 0.051 0.000 2.249 639 G HA2 -0.225 3.735 3.960 0.000 0.000 0.273 639 G HA3 -0.225 3.735 3.960 0.000 0.000 0.273 639 G C 0.310 175.212 174.900 0.004 0.000 1.036 639 G CA 0.629 45.733 45.100 0.008 0.000 0.824 639 G HN 1.058 nan 8.290 nan 0.000 0.504 640 S N -0.467 115.251 115.700 0.029 0.000 2.695 640 S HA 0.452 4.922 4.470 0.000 0.000 0.275 640 S C 1.439 176.015 174.600 -0.039 0.000 1.203 640 S CA -0.195 57.986 58.200 -0.032 0.000 1.061 640 S CB 0.446 63.593 63.200 -0.087 0.000 1.152 640 S HN 0.721 nan 8.310 nan 0.000 0.495 641 L N 4.223 125.445 121.223 -0.002 0.000 2.291 641 L HA 0.073 4.413 4.340 0.000 0.000 0.214 641 L C 1.712 178.592 176.870 0.016 0.000 1.120 641 L CA 1.761 56.638 54.840 0.062 0.000 0.799 641 L CB -0.286 41.804 42.059 0.051 0.000 0.925 641 L HN 0.541 nan 8.230 nan 0.000 0.446 642 D N -0.233 120.137 120.400 -0.049 0.000 2.078 642 D HA -0.181 4.459 4.640 0.000 0.000 0.193 642 D C 1.997 178.187 176.300 -0.184 0.000 0.990 642 D CA 1.066 55.020 54.000 -0.078 0.000 0.827 642 D CB 0.002 40.747 40.800 -0.092 0.000 0.975 642 D HN 0.230 nan 8.370 nan 0.000 0.451 643 K N 0.829 121.018 120.400 -0.352 0.000 2.020 643 K HA -0.113 4.207 4.320 0.000 0.000 0.212 643 K C 2.360 178.640 176.600 -0.533 0.000 1.050 643 K CA 0.539 56.449 56.287 -0.627 0.000 0.929 643 K CB -0.930 30.706 32.500 -1.441 0.000 0.714 643 K HN 0.107 nan 8.250 nan 0.000 0.443 644 V N 1.517 121.132 119.914 -0.498 0.000 2.295 644 V HA -0.248 3.872 4.120 0.000 0.000 0.246 644 V C 2.543 178.286 176.094 -0.586 0.000 1.049 644 V CA 1.946 63.855 62.300 -0.652 0.000 1.024 644 V CB -0.944 30.327 31.823 -0.919 0.000 0.648 644 V HN 0.315 nan 8.190 nan 0.000 0.447 645 A N -0.024 122.670 122.820 -0.210 0.000 1.883 645 A HA -0.250 4.070 4.320 0.000 0.000 0.217 645 A C 2.499 180.120 177.584 0.062 0.000 1.186 645 A CA 2.509 54.594 52.037 0.081 0.000 0.624 645 A CB -0.860 18.245 19.000 0.174 0.000 0.822 645 A HN 0.520 nan 8.150 nan 0.000 0.444 646 S N -0.062 115.612 115.700 -0.043 0.000 2.353 646 S HA -0.146 4.324 4.470 0.000 0.000 0.222 646 S C 1.847 176.456 174.600 0.016 0.000 1.035 646 S CA 1.464 59.650 58.200 -0.023 0.000 1.025 646 S CB -0.435 62.723 63.200 -0.070 0.000 0.902 646 S HN 0.462 nan 8.310 nan 0.000 0.440 647 I N 0.645 121.191 120.570 -0.040 0.000 2.118 647 I HA -0.196 3.974 4.170 0.000 0.000 0.241 647 I C 2.143 178.386 176.117 0.210 0.000 1.070 647 I CA 1.327 62.644 61.300 0.028 0.000 1.327 647 I CB -1.477 36.486 38.000 -0.062 0.000 1.034 647 I HN 0.424 nan 8.210 nan 0.000 0.405 648 W N 0.873 122.228 121.300 0.092 0.000 2.392 648 W HA -0.076 4.584 4.660 0.000 0.000 0.279 648 W C 2.573 179.191 176.519 0.165 0.000 1.225 648 W CA 0.398 57.850 57.345 0.179 0.000 1.233 648 W CB -1.289 28.356 29.460 0.309 0.000 1.122 648 W HN 0.159 nan 8.180 nan 0.000 0.561 649 L N 0.454 121.852 121.223 0.291 0.000 2.072 649 L HA -0.189 4.151 4.340 0.000 0.000 0.205 649 L C 2.719 179.623 176.870 0.057 0.000 1.079 649 L CA 1.755 56.615 54.840 0.034 0.000 0.752 649 L CB -1.051 40.992 42.059 -0.025 0.000 0.906 649 L HN -0.058 nan 8.230 nan 0.000 0.436 650 S N -0.453 115.297 115.700 0.084 0.000 2.419 650 S HA -0.200 4.270 4.470 0.000 0.000 0.233 650 S C 1.524 176.178 174.600 0.090 0.000 1.016 650 S CA 1.152 59.392 58.200 0.068 0.000 0.974 650 S CB -0.390 62.844 63.200 0.056 0.000 0.786 650 S HN 0.516 nan 8.310 nan 0.000 0.492 651 E N -0.150 120.128 120.200 0.129 0.000 2.489 651 E HA 0.162 4.512 4.350 0.000 0.000 0.193 651 E C 1.201 177.849 176.600 0.079 0.000 1.057 651 E CA -0.006 56.456 56.400 0.104 0.000 0.866 651 E CB -0.235 29.542 29.700 0.129 0.000 0.916 651 E HN 0.615 nan 8.360 nan 0.000 0.500 652 F N 2.372 122.284 119.950 -0.063 0.000 2.075 652 F HA -0.091 4.436 4.527 0.000 0.000 0.297 652 F C -0.918 174.835 175.800 -0.078 0.000 1.113 652 F CA 1.271 59.196 58.000 -0.124 0.000 1.218 652 F CB -0.785 38.056 39.000 -0.265 0.000 0.984 652 F HN 0.001 nan 8.300 nan 0.000 0.472 653 P HA -0.181 nan 4.420 nan 0.000 0.215 653 P C 1.169 178.443 177.300 -0.044 0.000 1.157 653 P CA 2.167 65.303 63.100 0.059 0.000 0.874 653 P CB -0.104 31.640 31.700 0.074 0.000 0.790 654 D N -0.952 119.426 120.400 -0.037 0.000 2.117 654 D HA -0.128 4.512 4.640 0.000 0.000 0.197 654 D C 1.963 178.205 176.300 -0.096 0.000 0.987 654 D CA 1.020 54.991 54.000 -0.049 0.000 0.829 654 D CB -0.728 40.058 40.800 -0.024 0.000 0.961 654 D HN 0.035 nan 8.370 nan 0.000 0.460 655 L N 1.245 122.377 121.223 -0.152 0.000 2.012 655 L HA -0.164 4.176 4.340 0.000 0.000 0.210 655 L C 2.292 179.010 176.870 -0.253 0.000 1.073 655 L CA 1.566 56.283 54.840 -0.205 0.000 0.748 655 L CB -0.648 41.245 42.059 -0.277 0.000 0.891 655 L HN 0.022 nan 8.230 nan 0.000 0.431 656 E N -1.048 118.938 120.200 -0.356 0.000 2.268 656 E HA -0.230 4.120 4.350 0.000 0.000 0.195 656 E C 1.341 177.859 176.600 -0.136 0.000 0.995 656 E CA 1.129 57.355 56.400 -0.291 0.000 0.836 656 E CB 0.115 29.636 29.700 -0.298 0.000 0.763 656 E HN 0.503 nan 8.360 nan 0.000 0.491 657 D N -0.160 120.177 120.400 -0.105 0.000 2.213 657 D HA -0.041 4.599 4.640 0.000 0.000 0.205 657 D C 1.497 177.764 176.300 -0.054 0.000 0.961 657 D CA 0.783 54.748 54.000 -0.059 0.000 0.853 657 D CB 0.222 40.997 40.800 -0.041 0.000 0.967 657 D HN 0.083 nan 8.370 nan 0.000 0.496 658 K N 0.019 120.380 120.400 -0.066 0.000 2.148 658 K HA 0.009 4.329 4.320 0.000 0.000 0.204 658 K C 1.956 178.525 176.600 -0.052 0.000 1.050 658 K CA 0.567 56.823 56.287 -0.052 0.000 0.942 658 K CB 0.054 32.521 32.500 -0.054 0.000 0.724 658 K HN 0.175 nan 8.250 nan 0.000 0.446 659 L N 0.889 122.070 121.223 -0.070 0.000 2.109 659 L HA -0.136 4.204 4.340 0.000 0.000 0.207 659 L C 2.459 179.303 176.870 -0.043 0.000 1.086 659 L CA 0.865 55.668 54.840 -0.062 0.000 0.760 659 L CB -0.291 41.716 42.059 -0.086 0.000 0.910 659 L HN 0.055 nan 8.230 nan 0.000 0.437 660 K N 1.081 121.457 120.400 -0.041 0.000 2.057 660 K HA -0.175 4.145 4.320 0.000 0.000 0.207 660 K C 1.953 178.543 176.600 -0.016 0.000 1.049 660 K CA 1.590 57.863 56.287 -0.022 0.000 0.931 660 K CB -0.041 32.448 32.500 -0.019 0.000 0.714 660 K HN 0.117 nan 8.250 nan 0.000 0.440 661 K N 0.459 120.847 120.400 -0.020 0.000 2.211 661 K HA -0.096 4.224 4.320 0.000 0.000 0.203 661 K C 1.069 177.660 176.600 -0.014 0.000 1.050 661 K CA 1.087 57.365 56.287 -0.015 0.000 0.945 661 K CB -0.105 32.385 32.500 -0.016 0.000 0.732 661 K HN 0.269 nan 8.250 nan 0.000 0.451 662 D N 1.883 122.273 120.400 -0.018 0.000 2.488 662 D HA -0.101 4.539 4.640 0.000 0.000 0.260 662 D C -0.523 175.770 176.300 -0.011 0.000 1.273 662 D CA 0.293 54.283 54.000 -0.017 0.000 0.912 662 D CB -0.361 40.425 40.800 -0.023 0.000 0.982 662 D HN 0.108 nan 8.370 nan 0.000 0.492 663 N N 1.085 119.781 118.700 -0.007 0.000 2.738 663 N HA -0.189 4.551 4.740 0.000 0.000 0.249 663 N C -0.741 174.771 175.510 0.003 0.000 1.047 663 N CA 0.807 53.856 53.050 -0.001 0.000 0.707 663 N CB -0.966 37.520 38.487 -0.001 0.000 0.937 663 N HN 0.533 nan 8.380 nan 0.000 0.545 664 K N 0.107 120.508 120.400 0.002 0.000 2.208 664 K HA 0.410 4.730 4.320 0.000 0.000 0.247 664 K C 0.882 177.496 176.600 0.022 0.000 0.953 664 K CA -0.631 55.662 56.287 0.010 0.000 0.837 664 K CB 1.364 33.862 32.500 -0.003 0.000 1.131 664 K HN 0.204 nan 8.250 nan 0.000 0.431 665 T N -1.290 113.290 114.554 0.044 0.000 2.788 665 T HA 0.142 4.492 4.350 0.000 0.000 0.287 665 T C 1.662 176.403 174.700 0.069 0.000 1.007 665 T CA -0.732 61.404 62.100 0.060 0.000 1.005 665 T CB 0.391 69.311 68.868 0.087 0.000 1.012 665 T HN 0.309 nan 8.240 nan 0.000 0.530 666 I N 0.103 120.718 120.570 0.075 0.000 2.151 666 I HA -0.138 4.032 4.170 0.000 0.000 0.243 666 I C 2.211 178.397 176.117 0.116 0.000 1.080 666 I CA 1.847 63.193 61.300 0.076 0.000 1.339 666 I CB -1.549 36.489 38.000 0.065 0.000 1.039 666 I HN 0.793 nan 8.210 nan 0.000 0.409 667 Y N 2.159 122.488 120.300 0.048 0.000 2.097 667 Y HA -0.264 4.286 4.550 0.000 0.000 0.282 667 Y C 2.618 178.565 175.900 0.078 0.000 1.152 667 Y CA 2.057 60.203 58.100 0.076 0.000 1.136 667 Y CB -0.355 38.126 38.460 0.034 0.000 0.975 667 Y HN 0.273 nan 8.280 nan 0.000 0.498 668 E N 0.106 120.344 120.200 0.063 0.000 2.070 668 E HA -0.280 4.070 4.350 0.000 0.000 0.197 668 E C 2.384 178.925 176.600 -0.098 0.000 1.004 668 E CA 1.175 57.557 56.400 -0.028 0.000 0.805 668 E CB -0.478 29.251 29.700 0.049 0.000 0.744 668 E HN 0.582 nan 8.360 nan 0.000 0.451 669 A N 1.462 124.256 122.820 -0.043 0.000 1.858 669 A HA -0.264 4.056 4.320 0.000 0.000 0.216 669 A C 2.064 179.613 177.584 -0.058 0.000 1.190 669 A CA 2.105 54.113 52.037 -0.048 0.000 0.617 669 A CB -0.893 18.097 19.000 -0.016 0.000 0.827 669 A HN 0.382 nan 8.150 nan 0.000 0.443 670 H N 0.011 119.008 119.070 -0.121 0.000 2.290 670 H HA -0.112 4.444 4.556 0.000 0.000 0.298 670 H C 2.399 177.658 175.328 -0.115 0.000 1.087 670 H CA 2.325 58.322 56.048 -0.084 0.000 1.291 670 H CB -0.493 29.220 29.762 -0.081 0.000 1.369 670 H HN 0.387 nan 8.280 nan 0.000 0.492 671 S N -0.534 114.866 115.700 -0.501 0.000 2.353 671 S HA -0.222 4.248 4.470 0.000 0.000 0.222 671 S C 2.194 176.632 174.600 -0.271 0.000 1.035 671 S CA 1.777 59.659 58.200 -0.529 0.000 1.025 671 S CB -0.398 62.402 63.200 -0.666 0.000 0.902 671 S HN 0.667 nan 8.310 nan 0.000 0.440 672 E N -0.237 119.846 120.200 -0.195 0.000 2.072 672 E HA -0.071 4.279 4.350 0.000 0.000 0.191 672 E C 1.324 177.869 176.600 -0.091 0.000 0.985 672 E CA 0.712 57.046 56.400 -0.111 0.000 0.801 672 E CB -0.062 29.583 29.700 -0.093 0.000 0.750 672 E HN 0.558 nan 8.360 nan 0.000 0.452 676 E N 1.151 121.389 120.200 0.064 0.000 2.110 676 E HA -0.100 4.250 4.350 0.000 0.000 0.193 676 E C 1.833 178.527 176.600 0.158 0.000 0.988 676 E CA 1.335 57.810 56.400 0.125 0.000 0.804 676 E CB -0.233 29.530 29.700 0.105 0.000 0.745 676 E HN 0.473 nan 8.360 nan 0.000 0.458 677 F N 1.034 121.004 119.950 0.033 0.000 2.102 677 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 677 F C 2.169 177.964 175.800 -0.007 0.000 1.105 677 F CA 1.331 59.358 58.000 0.045 0.000 1.239 677 F CB -0.436 38.711 39.000 0.245 0.000 0.991 677 F HN -0.030 nan 8.300 nan 0.000 0.474 678 I N 0.853 121.232 120.570 -0.317 0.000 2.226 678 I HA -0.258 3.912 4.170 0.000 0.000 0.245 678 I C 2.314 178.268 176.117 -0.272 0.000 1.100 678 I CA 1.627 62.585 61.300 -0.570 0.000 1.374 678 I CB -0.684 36.591 38.000 -1.208 0.000 1.057 678 I HN 0.206 nan 8.210 nan 0.000 0.413 679 E N 0.079 120.203 120.200 -0.127 0.000 2.072 679 E HA -0.228 4.122 4.350 0.000 0.000 0.191 679 E C 2.346 179.032 176.600 0.144 0.000 0.985 679 E CA 0.824 57.287 56.400 0.105 0.000 0.801 679 E CB -0.236 29.594 29.700 0.217 0.000 0.750 679 E HN 0.372 nan 8.360 nan 0.000 0.452 680 R N 0.115 120.630 120.500 0.025 0.000 2.091 680 R HA -0.163 4.177 4.340 0.000 0.000 0.238 680 R C 2.262 178.417 176.300 -0.242 0.000 1.136 680 R CA 1.284 57.122 56.100 -0.436 0.000 0.959 680 R CB -0.271 29.552 30.300 -0.796 0.000 0.856 680 R HN 0.154 nan 8.270 nan 0.000 0.437 681 F N 1.043 120.813 119.950 -0.300 0.000 2.084 681 F HA -0.179 4.348 4.527 -0.000 0.000 0.296 681 F C 2.194 178.037 175.800 0.070 0.000 1.111 681 F CA 1.969 59.954 58.000 -0.025 0.000 1.224 681 F CB -0.608 38.245 39.000 -0.244 0.000 0.991 681 F HN -0.062 nan 8.300 nan 0.000 0.471 682 T N 0.247 114.831 114.554 0.050 0.000 2.665 682 T HA -0.201 4.149 4.350 0.000 0.000 0.268 682 T C 2.180 176.694 174.700 -0.310 0.000 1.035 682 T CA 1.753 63.826 62.100 -0.045 0.000 1.151 682 T CB -0.863 68.092 68.868 0.145 0.000 0.862 682 T HN 0.144 nan 8.240 nan 0.000 0.438 683 V N 0.971 120.698 119.914 -0.313 0.000 2.261 683 V HA -0.142 3.978 4.120 0.000 0.000 0.246 683 V C 2.007 177.889 176.094 -0.353 0.000 1.047 683 V CA 1.823 63.770 62.300 -0.589 0.000 1.015 683 V CB -0.764 30.935 31.823 -0.206 0.000 0.642 683 V HN 0.422 nan 8.190 nan 0.000 0.446 684 F N 1.008 120.816 119.950 -0.236 0.000 2.134 684 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 684 F C 2.738 178.389 175.800 -0.248 0.000 1.097 684 F CA 1.810 59.747 58.000 -0.105 0.000 1.264 684 F CB -0.472 38.554 39.000 0.044 0.000 1.001 684 F HN 0.121 nan 8.300 nan 0.000 0.479 685 S N -0.101 115.352 115.700 -0.412 0.000 2.440 685 S HA -0.263 4.207 4.470 0.000 0.000 0.238 685 S C 1.879 176.196 174.600 -0.472 0.000 1.010 685 S CA 1.628 59.505 58.200 -0.537 0.000 0.972 685 S CB -0.806 61.984 63.200 -0.683 0.000 0.774 685 S HN 0.614 nan 8.310 nan 0.000 0.501 686 N N -0.263 118.104 118.700 -0.554 0.000 2.354 686 N HA 0.103 4.843 4.740 0.000 0.000 0.179 686 N C 0.787 175.868 175.510 -0.715 0.000 1.021 686 N CA 1.072 53.739 53.050 -0.639 0.000 0.887 686 N CB -0.212 37.730 38.487 -0.908 0.000 0.974 686 N HN 0.501 nan 8.380 nan 0.000 0.437 687 F N -0.796 118.898 119.950 -0.426 0.000 2.695 687 F HA 0.376 4.903 4.527 -0.000 0.000 0.303 687 F C 0.829 176.381 175.800 -0.412 0.000 1.091 687 F CA -0.511 57.266 58.000 -0.372 0.000 1.300 687 F CB 0.299 39.070 39.000 -0.381 0.000 1.071 687 F HN -0.016 nan 8.300 nan 0.000 0.578 688 I N -0.259 120.089 120.570 -0.370 0.000 3.830 688 I HA 0.293 4.463 4.170 0.000 0.000 0.272 688 I C -0.124 175.883 176.117 -0.183 0.000 1.333 688 I CA -0.606 60.500 61.300 -0.322 0.000 1.006 688 I CB 0.921 38.648 38.000 -0.455 0.000 1.472 688 I HN -0.165 nan 8.210 nan 0.000 0.604 689 N N 1.889 120.514 118.700 -0.126 0.000 2.886 689 N HA 0.330 5.070 4.740 0.000 0.000 0.285 689 N C -0.443 175.026 175.510 -0.070 0.000 1.706 689 N CA -0.236 52.764 53.050 -0.083 0.000 0.904 689 N CB 1.102 39.560 38.487 -0.049 0.000 1.224 689 N HN 0.694 nan 8.380 nan 0.000 0.488 695 N N 3.126 121.788 118.700 -0.063 0.000 2.397 695 N HA 0.027 4.767 4.740 0.000 0.000 0.190 695 N C 0.553 176.030 175.510 -0.054 0.000 1.099 695 N CA -0.025 52.995 53.050 -0.050 0.000 0.876 695 N CB 0.106 38.571 38.487 -0.037 0.000 1.143 695 N HN 0.497 nan 8.380 nan 0.000 0.468 696 N N 1.240 119.902 118.700 -0.064 0.000 2.357 696 N HA -0.103 4.637 4.740 0.000 0.000 0.257 696 N C 0.598 176.071 175.510 -0.062 0.000 1.250 696 N CA 0.330 53.344 53.050 -0.061 0.000 0.862 696 N CB 0.975 39.422 38.487 -0.066 0.000 1.066 696 N HN 0.257 nan 8.380 nan 0.000 0.468 697 E N 2.771 122.942 120.200 -0.048 0.000 2.046 697 E HA -0.197 4.153 4.350 0.000 0.000 0.190 697 E C 1.693 178.267 176.600 -0.044 0.000 0.982 697 E CA 1.516 57.892 56.400 -0.040 0.000 0.800 697 E CB -0.138 29.542 29.700 -0.032 0.000 0.756 697 E HN 0.784 nan 8.360 nan 0.000 0.449 698 Q N -0.393 119.375 119.800 -0.053 0.000 2.119 698 Q HA -0.137 4.203 4.340 0.000 0.000 0.201 698 Q C 2.131 178.089 176.000 -0.071 0.000 0.972 698 Q CA 1.325 57.086 55.803 -0.069 0.000 0.847 698 Q CB -0.231 28.455 28.738 -0.086 0.000 0.903 698 Q HN 0.350 nan 8.270 nan 0.000 0.433 699 L N 0.714 121.897 121.223 -0.067 0.000 2.079 699 L HA -0.151 4.189 4.340 0.000 0.000 0.210 699 L C 1.967 178.833 176.870 -0.007 0.000 1.081 699 L CA 1.643 56.454 54.840 -0.048 0.000 0.752 699 L CB -0.361 41.617 42.059 -0.136 0.000 0.896 699 L HN 0.365 nan 8.230 nan 0.000 0.433 700 I N -0.631 119.908 120.570 -0.052 0.000 2.252 700 I HA -0.271 3.899 4.170 0.000 0.000 0.245 700 I C 2.572 178.744 176.117 0.091 0.000 1.102 700 I CA 1.086 62.382 61.300 -0.007 0.000 1.385 700 I CB -0.696 37.289 38.000 -0.025 0.000 1.064 700 I HN 0.344 nan 8.210 nan 0.000 0.414 701 A N 0.823 123.669 122.820 0.043 0.000 1.940 701 A HA -0.227 4.093 4.320 0.000 0.000 0.219 701 A C 2.315 179.942 177.584 0.071 0.000 1.176 701 A CA 1.679 53.742 52.037 0.043 0.000 0.631 701 A CB -0.414 18.583 19.000 -0.005 0.000 0.814 701 A HN 0.340 nan 8.150 nan 0.000 0.446 702 K N -1.798 118.644 120.400 0.069 0.000 2.167 702 K HA 0.012 4.332 4.320 0.000 0.000 0.203 702 K C 1.564 178.284 176.600 0.201 0.000 1.052 702 K CA 0.992 57.317 56.287 0.063 0.000 0.956 702 K CB -0.232 32.215 32.500 -0.088 0.000 0.735 702 K HN 0.430 nan 8.250 nan 0.000 0.451 703 F N 1.411 121.397 119.950 0.060 0.000 2.171 703 F HA -0.117 4.410 4.527 0.000 0.000 0.300 703 F C 1.895 177.782 175.800 0.145 0.000 1.090 703 F CA 1.073 59.145 58.000 0.121 0.000 1.293 703 F CB -0.285 38.811 39.000 0.159 0.000 1.013 703 F HN -0.069 nan 8.300 nan 0.000 0.486 704 L N -0.649 120.743 121.223 0.281 0.000 2.201 704 L HA -0.171 4.169 4.340 0.000 0.000 0.212 704 L C 2.132 179.086 176.870 0.141 0.000 1.105 704 L CA 1.156 56.109 54.840 0.188 0.000 0.775 704 L CB -0.468 41.675 42.059 0.141 0.000 0.913 704 L HN 0.176 nan 8.230 nan 0.000 0.440 705 E N -0.629 119.655 120.200 0.140 0.000 2.112 705 E HA -0.187 4.163 4.350 0.000 0.000 0.190 705 E C 1.963 178.638 176.600 0.125 0.000 0.979 705 E CA 0.793 57.277 56.400 0.140 0.000 0.814 705 E CB -0.053 29.750 29.700 0.171 0.000 0.762 705 E HN 0.324 nan 8.360 nan 0.000 0.460 706 F N 1.905 121.811 119.950 -0.075 0.000 2.171 706 F HA -0.189 4.338 4.527 0.000 0.000 0.300 706 F C 1.929 177.636 175.800 -0.154 0.000 1.090 706 F CA 0.887 58.769 58.000 -0.197 0.000 1.293 706 F CB 0.006 38.740 39.000 -0.442 0.000 1.013 706 F HN -0.072 nan 8.300 nan 0.000 0.486 707 I N 0.729 121.253 120.570 -0.077 0.000 2.163 707 I HA -0.343 3.827 4.170 0.000 0.000 0.243 707 I C 2.096 178.171 176.117 -0.070 0.000 1.085 707 I CA 1.380 62.642 61.300 -0.062 0.000 1.347 707 I CB -1.577 36.494 38.000 0.120 0.000 1.044 707 I HN 0.226 nan 8.210 nan 0.000 0.408 708 N N 0.940 119.641 118.700 0.002 0.000 2.166 708 N HA -0.125 4.615 4.740 0.000 0.000 0.186 708 N C 2.029 177.515 175.510 -0.041 0.000 1.019 708 N CA 1.048 54.121 53.050 0.039 0.000 0.856 708 N CB -0.311 38.227 38.487 0.086 0.000 0.993 708 N HN 0.368 nan 8.380 nan 0.000 0.426 709 L N 0.605 121.762 121.223 -0.111 0.000 2.201 709 L HA -0.096 4.244 4.340 0.000 0.000 0.212 709 L C 2.098 178.807 176.870 -0.268 0.000 1.105 709 L CA 0.912 55.666 54.840 -0.143 0.000 0.775 709 L CB -0.538 41.417 42.059 -0.174 0.000 0.913 709 L HN 0.153 nan 8.230 nan 0.000 0.440 710 T N -1.218 113.089 114.554 -0.412 0.000 2.732 710 T HA -0.149 4.201 4.350 0.000 0.000 0.261 710 T C 1.954 176.490 174.700 -0.274 0.000 1.040 710 T CA 1.875 63.727 62.100 -0.413 0.000 1.145 710 T CB -0.354 68.208 68.868 -0.511 0.000 0.866 710 T HN 0.512 nan 8.240 nan 0.000 0.427 711 T N 1.622 116.062 114.554 -0.190 0.000 2.849 711 T HA -0.116 4.234 4.350 0.000 0.000 0.270 711 T C 2.089 176.557 174.700 -0.387 0.000 1.066 711 T CA 1.493 63.448 62.100 -0.242 0.000 1.130 711 T CB -0.666 68.194 68.868 -0.013 0.000 0.864 711 T HN 0.454 nan 8.240 nan 0.000 0.481 712 S N 1.483 117.033 115.700 -0.251 0.000 2.561 712 S HA -0.019 4.451 4.470 0.000 0.000 0.225 712 S C 1.886 176.354 174.600 -0.221 0.000 0.977 712 S CA 0.684 58.750 58.200 -0.224 0.000 0.926 712 S CB -0.870 62.245 63.200 -0.142 0.000 0.769 712 S HN 0.799 nan 8.310 nan 0.000 0.533 713 T N -3.463 110.941 114.554 -0.251 0.000 3.069 713 T HA 0.539 4.889 4.350 0.000 0.000 0.252 713 T C 1.616 176.142 174.700 -0.289 0.000 1.053 713 T CA 0.543 62.517 62.100 -0.211 0.000 0.964 713 T CB -0.066 68.697 68.868 -0.175 0.000 1.005 713 T HN 0.960 nan 8.240 nan 0.000 0.532 714 G N 2.120 110.638 108.800 -0.471 0.000 2.267 714 G HA2 -0.314 3.646 3.960 0.000 0.000 0.257 714 G HA3 -0.314 3.646 3.960 0.000 0.000 0.257 714 G C 0.338 174.721 174.900 -0.862 0.000 0.998 714 G CA 0.059 44.722 45.100 -0.727 0.000 0.620 714 G HN 0.673 nan 8.290 nan 0.000 0.529 715 N N 1.133 119.536 118.700 -0.495 0.000 2.814 715 N HA 0.276 5.016 4.740 0.000 0.000 0.304 715 N C 1.181 176.578 175.510 -0.187 0.000 1.211 715 N CA -0.175 52.705 53.050 -0.283 0.000 1.158 715 N CB -0.927 37.472 38.487 -0.146 0.000 1.458 715 N HN 0.408 nan 8.380 nan 0.000 0.519 716 F N -0.046 119.894 119.950 -0.017 0.000 2.546 716 F HA -0.055 4.472 4.527 0.000 0.000 0.298 716 F C 2.161 177.995 175.800 0.056 0.000 1.120 716 F CA 0.265 58.277 58.000 0.020 0.000 1.456 716 F CB 0.264 39.283 39.000 0.031 0.000 1.088 716 F HN 0.433 nan 8.300 nan 0.000 0.572 717 E N 0.688 121.006 120.200 0.197 0.000 2.107 717 E HA -0.190 4.160 4.350 0.000 0.000 0.191 717 E C 2.126 178.822 176.600 0.161 0.000 0.982 717 E CA 0.645 57.137 56.400 0.153 0.000 0.809 717 E CB -0.007 29.754 29.700 0.102 0.000 0.756 717 E HN 0.347 nan 8.360 nan 0.000 0.459 718 L N 0.577 121.899 121.223 0.165 0.000 2.095 718 L HA 0.051 4.391 4.340 0.000 0.000 0.204 718 L C 2.225 179.309 176.870 0.357 0.000 1.080 718 L CA 1.878 56.871 54.840 0.255 0.000 0.759 718 L CB -0.585 41.610 42.059 0.226 0.000 0.914 718 L HN 0.130 nan 8.230 nan 0.000 0.439 719 A N -1.511 121.460 122.820 0.251 0.000 1.908 719 A HA -0.231 4.089 4.320 0.000 0.000 0.218 719 A C 2.281 180.047 177.584 0.303 0.000 1.181 719 A CA 2.414 54.610 52.037 0.266 0.000 0.627 719 A CB -1.211 17.927 19.000 0.230 0.000 0.818 719 A HN 0.494 nan 8.150 nan 0.000 0.445 720 T N -0.758 113.947 114.554 0.251 0.000 2.708 720 T HA -0.117 4.233 4.350 0.000 0.000 0.266 720 T C 1.902 176.713 174.700 0.185 0.000 1.037 720 T CA 1.676 63.895 62.100 0.197 0.000 1.146 720 T CB -0.232 68.728 68.868 0.154 0.000 0.865 720 T HN 0.594 nan 8.240 nan 0.000 0.435 721 E N 0.573 120.877 120.200 0.174 0.000 2.049 721 E HA -0.122 4.228 4.350 0.000 0.000 0.198 721 E C 1.726 178.363 176.600 0.062 0.000 1.007 721 E CA 1.550 57.995 56.400 0.075 0.000 0.809 721 E CB -0.453 29.254 29.700 0.011 0.000 0.749 721 E HN 0.555 nan 8.360 nan 0.000 0.450 722 F N -0.178 119.906 119.950 0.223 0.000 2.186 722 F HA -0.059 4.468 4.527 0.000 0.000 0.299 722 F C 2.145 178.120 175.800 0.292 0.000 1.090 722 F CA 0.750 58.937 58.000 0.310 0.000 1.307 722 F CB -0.261 38.945 39.000 0.343 0.000 1.019 722 F HN 0.029 nan 8.300 nan 0.000 0.489 723 L N -0.079 121.377 121.223 0.388 0.000 2.042 723 L HA -0.273 4.067 4.340 0.000 0.000 0.210 723 L C 2.025 179.007 176.870 0.187 0.000 1.076 723 L CA 1.146 56.148 54.840 0.269 0.000 0.749 723 L CB -0.661 41.524 42.059 0.211 0.000 0.893 723 L HN 0.140 nan 8.230 nan 0.000 0.432 724 N N -0.467 118.323 118.700 0.150 0.000 2.443 724 N HA -0.131 4.609 4.740 0.000 0.000 0.184 724 N C 1.835 177.393 175.510 0.079 0.000 1.037 724 N CA 1.431 54.536 53.050 0.093 0.000 0.896 724 N CB -0.190 38.337 38.487 0.066 0.000 0.959 724 N HN 0.389 nan 8.380 nan 0.000 0.442 725 S N -0.660 115.107 115.700 0.111 0.000 2.575 725 S HA 0.183 4.653 4.470 0.000 0.000 0.215 725 S C 0.666 175.297 174.600 0.053 0.000 0.966 725 S CA -0.332 57.917 58.200 0.081 0.000 0.911 725 S CB -0.027 63.243 63.200 0.117 0.000 0.780 725 S HN 0.065 nan 8.310 nan 0.000 0.514 726 L N 2.219 123.490 121.223 0.079 0.000 2.352 726 L HA 0.530 4.870 4.340 0.000 0.000 0.269 726 L C -2.321 174.566 176.870 0.028 0.000 1.034 726 L CA -2.867 51.997 54.840 0.039 0.000 0.806 726 L CB 0.952 43.066 42.059 0.091 0.000 1.244 726 L HN -0.032 nan 8.230 nan 0.000 0.447 727 P HA 0.014 nan 4.420 nan 0.000 0.265 727 P C 0.377 177.688 177.300 0.018 0.000 1.222 727 P CA -0.161 62.944 63.100 0.007 0.000 0.767 727 P CB 0.969 32.666 31.700 -0.005 0.000 0.801 728 S N 1.567 117.278 115.700 0.019 0.000 2.547 728 S HA -0.119 4.351 4.470 0.000 0.000 0.235 728 S C 0.963 175.571 174.600 0.014 0.000 0.980 728 S CA 0.646 58.859 58.200 0.022 0.000 0.941 728 S CB -0.631 62.581 63.200 0.019 0.000 0.763 728 S HN 0.384 nan 8.310 nan 0.000 0.532 729 D N 1.658 122.064 120.400 0.009 0.000 2.348 729 D HA 0.012 4.652 4.640 0.000 0.000 0.216 729 D C 0.238 176.542 176.300 0.006 0.000 0.970 729 D CA 0.405 54.408 54.000 0.005 0.000 0.889 729 D CB -0.340 40.460 40.800 0.001 0.000 0.912 729 D HN 0.365 nan 8.370 nan 0.000 0.524 730 N N 1.814 120.520 118.700 0.011 0.000 2.420 730 N HA -0.016 4.724 4.740 0.000 0.000 0.249 730 N C 1.061 176.580 175.510 0.016 0.000 1.033 730 N CA -0.014 53.044 53.050 0.013 0.000 0.944 730 N CB 1.051 39.548 38.487 0.017 0.000 1.113 730 N HN 0.183 nan 8.380 nan 0.000 0.502 731 E N 1.780 121.986 120.200 0.010 0.000 2.401 731 E HA -0.150 4.200 4.350 0.000 0.000 0.199 731 E C 0.606 177.213 176.600 0.012 0.000 1.023 731 E CA 1.036 57.441 56.400 0.009 0.000 0.859 731 E CB 0.201 29.903 29.700 0.003 0.000 0.780 731 E HN 0.609 nan 8.360 nan 0.000 0.523 732 E N 0.687 120.898 120.200 0.018 0.000 2.033 732 E HA -0.094 4.256 4.350 0.000 0.000 0.189 732 E C 2.156 178.778 176.600 0.038 0.000 0.979 732 E CA 1.093 57.508 56.400 0.025 0.000 0.802 732 E CB 0.214 29.932 29.700 0.030 0.000 0.763 732 E HN 0.174 nan 8.360 nan 0.000 0.449 733 V N 1.807 121.749 119.914 0.046 0.000 2.490 733 V HA -0.247 3.873 4.120 0.000 0.000 0.250 733 V C 2.344 178.469 176.094 0.051 0.000 1.061 733 V CA 1.647 63.986 62.300 0.064 0.000 1.064 733 V CB -0.401 31.462 31.823 0.065 0.000 0.670 733 V HN 0.199 nan 8.190 nan 0.000 0.461 734 K N -0.000 120.419 120.400 0.032 0.000 2.001 734 K HA -0.169 4.151 4.320 0.000 0.000 0.208 734 K C 2.253 178.861 176.600 0.013 0.000 1.048 734 K CA 1.943 58.243 56.287 0.022 0.000 0.932 734 K CB -0.302 32.206 32.500 0.013 0.000 0.715 734 K HN 0.471 nan 8.250 nan 0.000 0.437 735 T N 0.865 115.424 114.554 0.007 0.000 2.708 735 T HA -0.165 4.185 4.350 0.000 0.000 0.266 735 T C 1.610 176.303 174.700 -0.012 0.000 1.037 735 T CA 1.731 63.825 62.100 -0.010 0.000 1.146 735 T CB -0.255 68.604 68.868 -0.014 0.000 0.865 735 T HN 0.345 nan 8.240 nan 0.000 0.435 736 E N 1.391 121.601 120.200 0.016 0.000 2.038 736 E HA -0.126 4.224 4.350 0.000 0.000 0.195 736 E C 2.168 178.796 176.600 0.047 0.000 1.000 736 E CA 1.470 57.894 56.400 0.040 0.000 0.803 736 E CB -0.125 29.626 29.700 0.086 0.000 0.750 736 E HN 0.379 nan 8.360 nan 0.000 0.448 737 K N -0.181 120.252 120.400 0.056 0.000 2.034 737 K HA -0.241 4.079 4.320 0.000 0.000 0.214 737 K C 2.184 178.796 176.600 0.021 0.000 1.051 737 K CA 1.508 57.828 56.287 0.055 0.000 0.931 737 K CB -0.397 32.133 32.500 0.050 0.000 0.715 737 K HN 0.226 nan 8.250 nan 0.000 0.446 738 A N 1.495 124.314 122.820 -0.002 0.000 1.883 738 A HA -0.236 4.084 4.320 0.000 0.000 0.217 738 A C 2.145 179.694 177.584 -0.058 0.000 1.186 738 A CA 1.784 53.805 52.037 -0.027 0.000 0.624 738 A CB -0.574 18.407 19.000 -0.031 0.000 0.822 738 A HN 0.282 nan 8.150 nan 0.000 0.444 739 R N -0.450 119.998 120.500 -0.087 0.000 2.080 739 R HA -0.122 4.218 4.340 0.000 0.000 0.236 739 R C 2.035 178.262 176.300 -0.122 0.000 1.137 739 R CA 2.021 58.015 56.100 -0.176 0.000 0.943 739 R CB -0.517 29.597 30.300 -0.310 0.000 0.846 739 R HN 0.318 nan 8.270 nan 0.000 0.431 740 V N 1.599 121.502 119.914 -0.018 0.000 2.255 740 V HA -0.275 3.845 4.120 0.000 0.000 0.247 740 V C 2.386 178.399 176.094 -0.135 0.000 1.051 740 V CA 1.798 64.082 62.300 -0.027 0.000 1.018 740 V CB -0.717 31.173 31.823 0.112 0.000 0.641 740 V HN 0.366 nan 8.190 nan 0.000 0.445 741 L N 0.223 121.413 121.223 -0.054 0.000 1.976 741 L HA -0.246 4.094 4.340 0.000 0.000 0.223 741 L C 2.250 179.073 176.870 -0.078 0.000 1.081 741 L CA 2.271 57.084 54.840 -0.046 0.000 0.784 741 L CB -0.577 41.470 42.059 -0.020 0.000 0.896 741 L HN 0.248 nan 8.230 nan 0.000 0.438 742 I N -0.715 119.807 120.570 -0.081 0.000 2.361 742 I HA -0.297 3.873 4.170 0.000 0.000 0.251 742 I C 2.526 178.580 176.117 -0.104 0.000 1.133 742 I CA 1.109 62.364 61.300 -0.076 0.000 1.413 742 I CB -0.691 37.267 38.000 -0.069 0.000 1.073 742 I HN 0.439 nan 8.210 nan 0.000 0.424 743 A N 0.736 123.445 122.820 -0.186 0.000 1.897 743 A HA -0.173 4.147 4.320 0.000 0.000 0.215 743 A C 2.492 179.851 177.584 -0.375 0.000 1.181 743 A CA 2.029 53.895 52.037 -0.284 0.000 0.620 743 A CB -0.587 18.159 19.000 -0.423 0.000 0.821 743 A HN 0.509 nan 8.150 nan 0.000 0.443 744 S N -0.574 114.870 115.700 -0.427 0.000 2.439 744 S HA 0.303 4.774 4.470 0.000 0.000 0.224 744 S C 1.381 175.977 174.600 -0.007 0.000 1.029 744 S CA 0.453 58.579 58.200 -0.123 0.000 0.946 744 S CB -0.942 62.255 63.200 -0.005 0.000 0.797 744 S HN 0.702 nan 8.310 nan 0.000 0.504 745 G N 0.000 108.779 108.800 -0.035 0.000 5.446 745 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 745 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 745 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 745 G HN 0.000 nan 8.290 nan 0.000 0.925