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 2e3r_1_B DATA FIRST_RESID 365 DATA SEQUENCE HRFVQKVEEM VQNHMTYSLQ DXXGDANWQL VVEEGEMKVY RREVEENGIV DATA SEQUENCE LDPLKATHAV KGVTGHEVCN YFWNVDVRND WETTIENFHV VETLADNAII DATA SEQUENCE IYQTHKRVWP ASQRDVLYLS VIRKIPALTE NDPETWIVCN FSVDHDSAPL DATA SEQUENCE NNRCVRAKIN VAMICQTLVS XXXXXXEISR DNILCKITYV ANVNPGGWAP DATA SEQUENCE ASVLRAVAKR EYPKFLKRFT SYVQEKTAGK PILF 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 365 H HA 0.000 nan 4.556 nan 0.000 0.296 365 H C 0.000 175.379 175.328 0.084 0.000 0.993 365 H CA 0.000 56.111 56.048 0.106 0.000 1.023 365 H CB 0.000 29.861 29.762 0.165 0.000 1.292 366 R N 0.074 120.691 120.500 0.194 0.000 2.237 366 R HA 0.040 4.380 4.340 -0.000 0.000 0.219 366 R C -0.048 176.195 176.300 -0.094 0.000 1.080 366 R CA 1.430 57.507 56.100 -0.038 0.000 0.995 366 R CB -0.263 29.929 30.300 -0.180 0.000 0.875 366 R HN 0.208 nan 8.270 nan 0.000 0.462 367 F N 0.344 120.512 119.950 0.364 0.000 2.664 367 F HA 0.209 4.736 4.527 -0.000 0.000 0.303 367 F C 1.770 177.704 175.800 0.223 0.000 1.092 367 F CA -0.403 57.806 58.000 0.348 0.000 1.305 367 F CB 0.624 39.891 39.000 0.445 0.000 1.054 367 F HN -0.226 nan 8.300 nan 0.000 0.565 368 V N -0.212 119.709 119.914 0.013 0.000 2.332 368 V HA -0.322 3.798 4.120 -0.000 0.000 0.248 368 V C 2.207 178.336 176.094 0.058 0.000 1.055 368 V CA 1.924 64.166 62.300 -0.098 0.000 1.038 368 V CB -0.465 31.185 31.823 -0.288 0.000 0.651 368 V HN 0.258 nan 8.190 nan 0.000 0.450 369 Q N -0.125 119.705 119.800 0.051 0.000 2.084 369 Q HA -0.205 4.134 4.340 -0.000 0.000 0.202 369 Q C 2.198 178.249 176.000 0.085 0.000 0.978 369 Q CA 1.788 57.621 55.803 0.050 0.000 0.844 369 Q CB -0.412 28.342 28.738 0.026 0.000 0.898 369 Q HN 0.553 nan 8.270 nan 0.000 0.426 370 K N -0.032 120.466 120.400 0.162 0.000 2.057 370 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 370 K C 1.778 178.433 176.600 0.092 0.000 1.050 370 K CA 0.811 57.189 56.287 0.152 0.000 0.935 370 K CB -0.320 32.384 32.500 0.340 0.000 0.715 370 K HN 0.050 nan 8.250 nan 0.000 0.439 371 V N 1.160 121.243 119.914 0.282 0.000 2.287 371 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 371 V C 2.315 178.487 176.094 0.131 0.000 1.053 371 V CA 2.303 64.778 62.300 0.293 0.000 1.027 371 V CB -0.581 31.479 31.823 0.395 0.000 0.646 371 V HN 0.464 nan 8.190 nan 0.000 0.447 372 E N 0.320 120.578 120.200 0.097 0.000 2.085 372 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 372 E C 2.247 178.857 176.600 0.016 0.000 0.994 372 E CA 1.919 58.348 56.400 0.049 0.000 0.801 372 E CB -0.328 29.391 29.700 0.031 0.000 0.743 372 E HN 0.677 nan 8.360 nan 0.000 0.453 373 E N -0.808 119.388 120.200 -0.007 0.000 2.051 373 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 373 E C 1.828 178.384 176.600 -0.074 0.000 0.991 373 E CA 1.549 57.926 56.400 -0.039 0.000 0.799 373 E CB -0.043 29.626 29.700 -0.052 0.000 0.748 373 E HN 0.261 nan 8.360 nan 0.000 0.449 374 M N 0.394 119.909 119.600 -0.140 0.000 2.099 374 M HA -0.114 4.366 4.480 -0.000 0.000 0.262 374 M C 2.461 178.785 176.300 0.039 0.000 1.067 374 M CA 0.859 56.058 55.300 -0.167 0.000 1.124 374 M CB -0.927 31.392 32.600 -0.469 0.000 1.353 374 M HN 0.086 nan 8.290 nan 0.000 0.410 375 V N 0.495 120.464 119.914 0.093 0.000 2.343 375 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 375 V C 2.660 178.811 176.094 0.095 0.000 1.051 375 V CA 1.488 63.874 62.300 0.143 0.000 1.036 375 V CB -0.721 31.168 31.823 0.109 0.000 0.654 375 V HN 0.440 nan 8.190 nan 0.000 0.451 376 Q N -0.123 119.699 119.800 0.036 0.000 2.119 376 Q HA -0.128 4.212 4.340 -0.000 0.000 0.201 376 Q C 2.182 178.183 176.000 0.002 0.000 0.972 376 Q CA 1.208 57.015 55.803 0.007 0.000 0.847 376 Q CB -0.656 28.077 28.738 -0.009 0.000 0.903 376 Q HN 0.610 nan 8.270 nan 0.000 0.433 377 N N 0.140 118.843 118.700 0.004 0.000 2.166 377 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 377 N C 1.639 177.163 175.510 0.024 0.000 1.019 377 N CA 0.959 54.034 53.050 0.043 0.000 0.856 377 N CB -0.330 38.137 38.487 -0.033 0.000 0.993 377 N HN 0.402 nan 8.380 nan 0.000 0.426 378 H N 0.081 119.191 119.070 0.067 0.000 2.353 378 H HA 0.034 4.590 4.556 -0.000 0.000 0.300 378 H C 1.829 177.166 175.328 0.015 0.000 1.090 378 H CA 0.978 57.057 56.048 0.052 0.000 1.327 378 H CB 0.066 29.854 29.762 0.043 0.000 1.383 378 H HN 0.166 nan 8.280 nan 0.000 0.508 379 M N 0.081 119.743 119.600 0.103 0.000 2.213 379 M HA -0.093 4.387 4.480 -0.000 0.000 0.263 379 M C 2.178 178.438 176.300 -0.067 0.000 1.062 379 M CA 1.027 56.337 55.300 0.017 0.000 1.105 379 M CB -1.121 31.476 32.600 -0.005 0.000 1.385 379 M HN 0.132 nan 8.290 nan 0.000 0.417 380 T N -0.613 113.854 114.554 -0.146 0.000 2.770 380 T HA -0.090 4.260 4.350 -0.000 0.000 0.263 380 T C 1.537 175.976 174.700 -0.436 0.000 1.039 380 T CA 1.353 63.222 62.100 -0.385 0.000 1.142 380 T CB -0.155 68.317 68.868 -0.660 0.000 0.868 380 T HN 0.290 nan 8.240 nan 0.000 0.435 381 Y N 0.360 120.638 120.300 -0.037 0.000 2.558 381 Y HA 0.326 4.876 4.550 -0.000 0.000 0.273 381 Y C 2.739 178.612 175.900 -0.045 0.000 1.100 381 Y CA -0.088 57.983 58.100 -0.048 0.000 1.276 381 Y CB -0.018 38.406 38.460 -0.060 0.000 1.196 381 Y HN 0.056 nan 8.280 nan 0.000 0.527 382 S N 0.100 115.879 115.700 0.132 0.000 2.489 382 S HA 0.008 4.478 4.470 -0.000 0.000 0.228 382 S C 1.655 176.255 174.600 -0.000 0.000 0.995 382 S CA 0.747 59.002 58.200 0.090 0.000 0.934 382 S CB -0.198 63.128 63.200 0.210 0.000 0.771 382 S HN 0.332 nan 8.310 nan 0.000 0.522 383 L N 0.871 122.087 121.223 -0.011 0.000 2.567 383 L HA 0.162 4.502 4.340 -0.000 0.000 0.225 383 L C 0.492 177.317 176.870 -0.075 0.000 1.119 383 L CA 0.199 55.013 54.840 -0.043 0.000 0.871 383 L CB -0.087 41.953 42.059 -0.031 0.000 1.036 383 L HN 0.225 nan 8.230 nan 0.000 0.459 384 Q N 0.995 120.749 119.800 -0.077 0.000 2.313 384 Q HA 0.023 4.363 4.340 -0.000 0.000 0.266 384 Q C -0.334 175.575 176.000 -0.152 0.000 0.989 384 Q CA -0.140 55.609 55.803 -0.090 0.000 0.890 384 Q CB 1.105 29.813 28.738 -0.049 0.000 1.200 384 Q HN 0.061 nan 8.270 nan 0.000 0.396 389 D N 1.694 122.141 120.400 0.078 0.000 2.396 389 D HA 0.606 5.246 4.640 -0.000 0.000 0.225 389 D C 1.506 177.900 176.300 0.156 0.000 1.121 389 D CA 0.215 54.295 54.000 0.135 0.000 0.853 389 D CB 1.431 42.374 40.800 0.238 0.000 1.043 389 D HN 0.126 nan 8.370 nan 0.000 0.500 390 A N 4.273 127.154 122.820 0.103 0.000 2.070 390 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 390 A C 1.772 179.409 177.584 0.088 0.000 1.159 390 A CA 1.161 53.253 52.037 0.092 0.000 0.656 390 A CB -0.510 18.524 19.000 0.057 0.000 0.800 390 A HN 0.751 nan 8.150 nan 0.000 0.453 391 N N -1.927 116.811 118.700 0.063 0.000 2.364 391 N HA -0.140 4.600 4.740 -0.000 0.000 0.183 391 N C -0.260 175.202 175.510 -0.079 0.000 1.022 391 N CA 0.476 53.510 53.050 -0.027 0.000 0.883 391 N CB -0.107 38.330 38.487 -0.083 0.000 0.965 391 N HN 0.681 nan 8.380 nan 0.000 0.438 392 W N 2.898 124.214 121.300 0.026 0.000 2.430 392 W HA 0.191 4.851 4.660 -0.000 0.000 0.380 392 W C -0.124 176.472 176.519 0.128 0.000 1.045 392 W CA -0.602 56.774 57.345 0.052 0.000 1.547 392 W CB 0.159 29.614 29.460 -0.009 0.000 1.554 392 W HN -0.056 nan 8.180 nan 0.000 0.378 393 Q N 3.127 123.092 119.800 0.275 0.000 2.261 393 Q HA 0.197 4.536 4.340 -0.000 0.000 0.252 393 Q C -0.006 176.149 176.000 0.258 0.000 0.915 393 Q CA -0.835 55.098 55.803 0.217 0.000 0.915 393 Q CB 1.880 30.672 28.738 0.090 0.000 1.204 393 Q HN 0.259 nan 8.270 nan 0.000 0.421 394 L N 5.035 126.364 121.223 0.177 0.000 2.385 394 L HA 0.034 4.374 4.340 -0.000 0.000 0.281 394 L C 0.539 177.368 176.870 -0.068 0.000 1.106 394 L CA 0.525 55.312 54.840 -0.088 0.000 0.856 394 L CB 0.657 42.635 42.059 -0.135 0.000 1.186 394 L HN 0.726 nan 8.230 nan 0.000 0.453 395 V N 4.432 124.295 119.914 -0.085 0.000 3.523 395 V HA 0.269 4.389 4.120 -0.000 0.000 0.255 395 V C 0.495 176.557 176.094 -0.053 0.000 1.226 395 V CA 0.112 62.390 62.300 -0.036 0.000 1.092 395 V CB 0.746 32.572 31.823 0.005 0.000 0.817 395 V HN 0.437 nan 8.190 nan 0.000 0.458 396 V N 1.170 121.024 119.914 -0.099 0.000 2.733 396 V HA 0.603 4.723 4.120 -0.000 0.000 0.306 396 V C -1.042 174.965 176.094 -0.145 0.000 1.084 396 V CA -0.424 61.823 62.300 -0.089 0.000 0.905 396 V CB 1.916 33.708 31.823 -0.052 0.000 1.010 396 V HN 0.552 nan 8.190 nan 0.000 0.424 397 E N 3.265 123.395 120.200 -0.117 0.000 2.263 397 E HA 0.591 4.941 4.350 -0.000 0.000 0.268 397 E C -1.274 175.267 176.600 -0.098 0.000 0.884 397 E CA -0.490 55.833 56.400 -0.129 0.000 0.766 397 E CB 2.031 31.661 29.700 -0.116 0.000 1.196 397 E HN 0.780 nan 8.360 nan 0.000 0.416 398 E N 3.861 123.991 120.200 -0.117 0.000 2.343 398 E HA 0.382 4.732 4.350 -0.000 0.000 0.260 398 E C 0.232 176.773 176.600 -0.098 0.000 0.908 398 E CA 0.186 56.531 56.400 -0.092 0.000 0.814 398 E CB 0.966 30.615 29.700 -0.084 0.000 1.302 398 E HN 0.863 nan 8.360 nan 0.000 0.408 399 G N 4.365 113.131 108.800 -0.057 0.000 2.629 399 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.313 399 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.313 399 G C 0.688 175.565 174.900 -0.038 0.000 1.217 399 G CA 0.501 45.582 45.100 -0.032 0.000 0.994 399 G HN 0.601 nan 8.290 nan 0.000 0.549 400 E N 0.810 121.009 120.200 -0.003 0.000 2.502 400 E HA 0.143 4.493 4.350 -0.000 0.000 0.194 400 E C 1.423 177.963 176.600 -0.100 0.000 1.062 400 E CA 0.115 56.534 56.400 0.033 0.000 0.867 400 E CB 0.074 29.872 29.700 0.163 0.000 0.888 400 E HN 0.507 nan 8.360 nan 0.000 0.510 401 M N 1.378 120.742 119.600 -0.392 0.000 2.144 401 M HA 0.152 4.632 4.480 -0.000 0.000 0.356 401 M C -0.859 175.273 176.300 -0.281 0.000 1.217 401 M CA 0.067 55.006 55.300 -0.600 0.000 1.087 401 M CB 0.414 32.510 32.600 -0.839 0.000 1.609 401 M HN -0.347 nan 8.290 nan 0.000 0.467 402 K N 4.289 124.570 120.400 -0.198 0.000 2.426 402 K HA 0.603 4.923 4.320 -0.000 0.000 0.254 402 K C -1.604 174.848 176.600 -0.247 0.000 0.936 402 K CA -0.791 55.353 56.287 -0.238 0.000 0.801 402 K CB 2.619 35.012 32.500 -0.178 0.000 1.139 402 K HN 0.483 nan 8.250 nan 0.000 0.424 403 V N 4.011 123.729 119.914 -0.327 0.000 2.448 403 V HA 0.413 4.532 4.120 -0.000 0.000 0.295 403 V C -1.163 174.781 176.094 -0.251 0.000 1.025 403 V CA -0.862 61.343 62.300 -0.158 0.000 0.859 403 V CB 0.681 32.480 31.823 -0.040 0.000 0.988 403 V HN 0.608 nan 8.190 nan 0.000 0.431 404 Y N 3.424 123.795 120.300 0.120 0.000 2.468 404 Y HA 0.798 5.348 4.550 -0.000 0.000 0.342 404 Y C 0.219 176.297 175.900 0.296 0.000 1.021 404 Y CA -0.819 57.415 58.100 0.224 0.000 1.079 404 Y CB 2.013 40.648 38.460 0.292 0.000 1.226 404 Y HN 0.538 nan 8.280 nan 0.000 0.460 405 R N 1.919 122.640 120.500 0.369 0.000 2.604 405 R HA 0.532 4.872 4.340 -0.000 0.000 0.281 405 R C -1.608 174.565 176.300 -0.213 0.000 1.020 405 R CA -0.978 55.171 56.100 0.081 0.000 0.899 405 R CB 1.707 32.016 30.300 0.015 0.000 1.205 405 R HN 0.866 nan 8.270 nan 0.000 0.450 406 R N 2.919 122.994 120.500 -0.709 0.000 2.295 406 R HA 0.225 4.565 4.340 -0.000 0.000 0.324 406 R C -0.960 175.080 176.300 -0.433 0.000 0.968 406 R CA -0.439 55.185 56.100 -0.792 0.000 0.837 406 R CB 1.280 30.685 30.300 -1.492 0.000 1.133 406 R HN 0.613 nan 8.270 nan 0.000 0.450 407 E N 3.221 123.260 120.200 -0.269 0.000 2.257 407 E HA 0.178 4.528 4.350 -0.000 0.000 0.278 407 E C -0.973 175.529 176.600 -0.164 0.000 1.049 407 E CA -0.242 56.055 56.400 -0.171 0.000 0.876 407 E CB 1.648 31.282 29.700 -0.111 0.000 1.035 407 E HN 0.253 nan 8.360 nan 0.000 0.419 408 V N 3.831 123.662 119.914 -0.139 0.000 2.569 408 V HA 0.185 4.305 4.120 -0.000 0.000 0.301 408 V C -0.445 175.602 176.094 -0.079 0.000 1.044 408 V CA -0.707 61.525 62.300 -0.112 0.000 0.874 408 V CB 1.868 33.617 31.823 -0.124 0.000 1.002 408 V HN 0.640 nan 8.190 nan 0.000 0.424 409 E N 3.477 123.641 120.200 -0.061 0.000 2.145 409 E HA 0.471 4.821 4.350 -0.000 0.000 0.270 409 E C -0.921 175.659 176.600 -0.033 0.000 0.906 409 E CA -0.434 55.940 56.400 -0.044 0.000 0.761 409 E CB 1.622 31.301 29.700 -0.035 0.000 1.116 409 E HN 0.771 nan 8.360 nan 0.000 0.408 410 E N 4.491 124.675 120.200 -0.026 0.000 2.185 410 E HA 0.160 4.510 4.350 -0.000 0.000 0.261 410 E C -0.809 175.789 176.600 -0.003 0.000 0.879 410 E CA -0.572 55.819 56.400 -0.017 0.000 0.756 410 E CB 0.468 30.156 29.700 -0.020 0.000 1.152 410 E HN 0.553 nan 8.360 nan 0.000 0.416 411 N N 3.540 122.241 118.700 0.003 0.000 2.716 411 N HA -0.250 4.489 4.740 -0.000 0.000 0.250 411 N C 0.653 176.180 175.510 0.028 0.000 1.033 411 N CA 1.526 54.585 53.050 0.014 0.000 0.727 411 N CB -1.384 37.111 38.487 0.014 0.000 0.950 411 N HN 0.972 nan 8.380 nan 0.000 0.541 412 G N -1.946 106.869 108.800 0.026 0.000 2.225 412 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.254 412 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.254 412 G C 0.040 174.960 174.900 0.032 0.000 0.988 412 G CA 0.350 45.479 45.100 0.048 0.000 0.625 412 G HN 0.392 nan 8.290 nan 0.000 0.527 413 I N 1.920 122.497 120.570 0.012 0.000 2.342 413 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 413 I C 0.873 176.964 176.117 -0.042 0.000 1.010 413 I CA -1.078 60.213 61.300 -0.014 0.000 1.308 413 I CB 1.224 39.224 38.000 -0.000 0.000 1.400 413 I HN -0.097 nan 8.210 nan 0.000 0.488 414 V N 7.915 127.784 119.914 -0.074 0.000 2.427 414 V HA 0.152 4.272 4.120 -0.000 0.000 0.268 414 V C 1.217 177.275 176.094 -0.061 0.000 1.046 414 V CA -0.046 62.209 62.300 -0.076 0.000 0.970 414 V CB 1.118 32.879 31.823 -0.103 0.000 1.001 414 V HN 0.592 nan 8.190 nan 0.000 0.476 415 L N 1.935 123.125 121.223 -0.054 0.000 2.575 415 L HA 0.267 4.607 4.340 -0.000 0.000 0.228 415 L C 0.380 177.220 176.870 -0.051 0.000 1.075 415 L CA -0.165 54.649 54.840 -0.044 0.000 0.867 415 L CB -0.044 41.990 42.059 -0.042 0.000 1.097 415 L HN 0.550 nan 8.230 nan 0.000 0.485 416 D N 1.727 122.081 120.400 -0.077 0.000 4.847 416 D HA -0.131 4.509 4.640 -0.000 0.000 0.182 416 D C -2.183 174.058 176.300 -0.099 0.000 1.235 416 D CA 0.431 54.368 54.000 -0.105 0.000 0.808 416 D CB -0.635 40.124 40.800 -0.069 0.000 1.100 416 D HN 0.119 nan 8.370 nan 0.000 0.586 417 P HA 0.028 nan 4.420 nan 0.000 0.262 417 P C -0.004 177.309 177.300 0.021 0.000 1.182 417 P CA -0.105 62.974 63.100 -0.035 0.000 0.761 417 P CB 0.524 32.212 31.700 -0.020 0.000 0.795 418 L N 3.815 125.103 121.223 0.109 0.000 2.346 418 L HA 0.607 4.947 4.340 -0.000 0.000 0.276 418 L C -0.313 176.682 176.870 0.207 0.000 1.006 418 L CA -0.436 54.460 54.840 0.093 0.000 0.817 418 L CB 1.467 43.328 42.059 -0.329 0.000 1.272 418 L HN 0.173 nan 8.230 nan 0.000 0.421 419 K N 4.055 124.643 120.400 0.315 0.000 2.482 419 K HA 0.871 5.191 4.320 -0.000 0.000 0.251 419 K C -1.870 174.891 176.600 0.267 0.000 0.936 419 K CA -0.512 55.870 56.287 0.158 0.000 0.791 419 K CB 1.945 34.362 32.500 -0.139 0.000 1.213 419 K HN 0.700 nan 8.250 nan 0.000 0.428 420 A N 1.723 124.694 122.820 0.251 0.000 2.454 420 A HA 0.721 5.041 4.320 -0.000 0.000 0.302 420 A C -0.908 176.795 177.584 0.198 0.000 1.079 420 A CA -0.703 51.480 52.037 0.243 0.000 0.731 420 A CB 1.629 20.748 19.000 0.198 0.000 1.299 420 A HN 0.733 nan 8.150 nan 0.000 0.413 421 T N -0.905 113.753 114.554 0.173 0.000 2.887 421 T HA 0.781 5.131 4.350 -0.000 0.000 0.288 421 T C -0.829 173.944 174.700 0.122 0.000 1.021 421 T CA -0.521 61.663 62.100 0.140 0.000 1.000 421 T CB 1.585 70.537 68.868 0.140 0.000 1.034 421 T HN 0.869 nan 8.240 nan 0.000 0.467 422 H N 0.024 119.104 119.070 0.016 0.000 3.037 422 H HA 0.718 5.274 4.556 -0.000 0.000 0.355 422 H C -1.660 173.658 175.328 -0.017 0.000 1.263 422 H CA -0.530 55.508 56.048 -0.017 0.000 1.129 422 H CB 1.985 31.713 29.762 -0.056 0.000 1.861 422 H HN 1.109 nan 8.280 nan 0.000 0.546 423 A N 2.946 125.911 122.820 0.241 0.000 2.357 423 A HA 0.596 4.916 4.320 -0.000 0.000 0.295 423 A C -1.345 176.129 177.584 -0.182 0.000 1.121 423 A CA -0.525 51.515 52.037 0.005 0.000 0.742 423 A CB 0.804 19.835 19.000 0.051 0.000 1.181 423 A HN 0.284 nan 8.150 nan 0.000 0.454 424 V N 3.774 123.538 119.914 -0.250 0.000 2.350 424 V HA 0.262 4.382 4.120 -0.000 0.000 0.285 424 V C 0.128 176.108 176.094 -0.189 0.000 1.014 424 V CA -0.727 61.383 62.300 -0.317 0.000 0.831 424 V CB 1.360 32.940 31.823 -0.404 0.000 1.000 424 V HN 0.893 nan 8.190 nan 0.000 0.433 425 K N 2.846 123.154 120.400 -0.153 0.000 2.382 425 K HA 0.447 4.767 4.320 -0.000 0.000 0.275 425 K C 1.211 177.731 176.600 -0.133 0.000 1.009 425 K CA 0.742 56.962 56.287 -0.112 0.000 0.970 425 K CB 0.712 33.162 32.500 -0.084 0.000 0.934 425 K HN 1.103 nan 8.250 nan 0.000 0.479 426 G N 0.263 108.995 108.800 -0.113 0.000 2.157 426 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.248 426 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.248 426 G C -0.128 174.671 174.900 -0.167 0.000 0.979 426 G CA 0.184 45.208 45.100 -0.127 0.000 0.650 426 G HN 0.620 nan 8.290 nan 0.000 0.529 427 V N -2.355 117.454 119.914 -0.174 0.000 3.078 427 V HA 0.974 5.094 4.120 -0.000 0.000 0.311 427 V C 0.151 176.148 176.094 -0.163 0.000 1.138 427 V CA 0.137 62.312 62.300 -0.208 0.000 1.007 427 V CB 1.736 33.405 31.823 -0.256 0.000 1.045 427 V HN 1.258 nan 8.190 nan 0.000 0.432 428 T N -0.360 114.086 114.554 -0.179 0.000 2.944 428 T HA 0.617 4.967 4.350 -0.000 0.000 0.284 428 T C 1.295 175.965 174.700 -0.051 0.000 1.010 428 T CA 0.073 62.112 62.100 -0.101 0.000 1.025 428 T CB 1.296 70.073 68.868 -0.152 0.000 1.079 428 T HN 1.478 nan 8.240 nan 0.000 0.516 429 G N -0.288 108.538 108.800 0.044 0.000 2.442 429 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 429 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 429 G C 1.413 176.265 174.900 -0.081 0.000 1.141 429 G CA 0.866 46.016 45.100 0.084 0.000 0.763 429 G HN 0.920 nan 8.290 nan 0.000 0.554 430 H N 1.094 119.880 119.070 -0.474 0.000 2.321 430 H HA 0.007 4.563 4.556 -0.000 0.000 0.300 430 H C 2.455 177.476 175.328 -0.512 0.000 1.087 430 H CA 1.800 57.208 56.048 -1.068 0.000 1.319 430 H CB -0.269 28.997 29.762 -0.828 0.000 1.379 430 H HN 0.493 nan 8.280 nan 0.000 0.501 431 E N -0.546 119.540 120.200 -0.191 0.000 2.058 431 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 431 E C 2.505 179.168 176.600 0.105 0.000 0.997 431 E CA 1.442 57.800 56.400 -0.070 0.000 0.801 431 E CB 0.001 29.618 29.700 -0.139 0.000 0.746 431 E HN 0.210 nan 8.360 nan 0.000 0.450 432 V N 0.798 120.732 119.914 0.033 0.000 2.343 432 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 432 V C 2.414 178.730 176.094 0.369 0.000 1.051 432 V CA 1.508 63.894 62.300 0.142 0.000 1.036 432 V CB -0.397 31.465 31.823 0.066 0.000 0.654 432 V HN 0.482 nan 8.190 nan 0.000 0.451 433 C N 0.027 119.479 119.300 0.253 0.000 2.446 433 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 433 C C 2.725 177.955 174.990 0.400 0.000 1.275 433 C CA 0.914 60.138 59.018 0.343 0.000 1.727 433 C CB -1.408 26.505 27.740 0.288 0.000 2.010 433 C HN 0.623 nan 8.230 nan 0.000 0.486 434 N N 0.243 119.099 118.700 0.260 0.000 2.061 434 N HA -0.144 4.596 4.740 -0.000 0.000 0.193 434 N C 1.392 177.122 175.510 0.366 0.000 1.030 434 N CA 1.647 54.856 53.050 0.265 0.000 0.856 434 N CB -0.620 37.906 38.487 0.065 0.000 1.023 434 N HN 0.583 nan 8.380 nan 0.000 0.424 435 Y N -0.565 119.945 120.300 0.350 0.000 2.293 435 Y HA -0.086 4.464 4.550 -0.000 0.000 0.291 435 Y C 2.098 178.419 175.900 0.702 0.000 1.137 435 Y CA 0.724 59.110 58.100 0.476 0.000 1.202 435 Y CB -0.408 38.258 38.460 0.344 0.000 0.990 435 Y HN 0.018 nan 8.280 nan 0.000 0.537 436 F N -1.441 118.884 119.950 0.626 0.000 2.206 436 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 436 F C 1.977 178.027 175.800 0.416 0.000 1.090 436 F CA 1.168 59.336 58.000 0.281 0.000 1.323 436 F CB -0.568 38.442 39.000 0.017 0.000 1.028 436 F HN 0.167 nan 8.300 nan 0.000 0.492 437 W N 1.151 122.587 121.300 0.228 0.000 2.523 437 W HA 0.045 4.705 4.660 -0.000 0.000 0.278 437 W C 0.742 177.293 176.519 0.053 0.000 1.236 437 W CA 0.576 57.967 57.345 0.076 0.000 1.306 437 W CB -0.463 29.087 29.460 0.151 0.000 1.101 437 W HN -0.139 nan 8.180 nan 0.000 0.577 438 N N 0.982 119.788 118.700 0.176 0.000 2.406 438 N HA -0.048 4.692 4.740 -0.000 0.000 0.265 438 N C 1.246 176.672 175.510 -0.139 0.000 1.203 438 N CA 0.776 53.809 53.050 -0.029 0.000 0.945 438 N CB 1.093 39.632 38.487 0.087 0.000 1.165 438 N HN 0.114 nan 8.380 nan 0.000 0.485 439 V N 0.733 120.456 119.914 -0.317 0.000 2.568 439 V HA -0.184 3.936 4.120 -0.000 0.000 0.253 439 V C 1.238 177.334 176.094 0.002 0.000 1.072 439 V CA 1.650 63.836 62.300 -0.191 0.000 1.084 439 V CB -0.450 31.317 31.823 -0.092 0.000 0.676 439 V HN 0.420 nan 8.190 nan 0.000 0.469 440 D N 1.230 121.623 120.400 -0.011 0.000 2.218 440 D HA -0.093 4.547 4.640 -0.000 0.000 0.204 440 D C 1.930 178.264 176.300 0.057 0.000 0.976 440 D CA 1.931 55.948 54.000 0.028 0.000 0.853 440 D CB -0.068 40.740 40.800 0.013 0.000 0.939 440 D HN 0.694 nan 8.370 nan 0.000 0.481 441 V N -1.829 118.134 119.914 0.081 0.000 3.578 441 V HA 0.301 4.420 4.120 -0.000 0.000 0.290 441 V C 1.909 177.984 176.094 -0.031 0.000 1.376 441 V CA -0.225 62.166 62.300 0.152 0.000 1.083 441 V CB 0.389 32.447 31.823 0.391 0.000 0.911 441 V HN -0.165 nan 8.190 nan 0.000 0.433 442 R N 2.561 122.948 120.500 -0.187 0.000 2.096 442 R HA -0.136 4.204 4.340 -0.000 0.000 0.240 442 R C 1.717 177.553 176.300 -0.774 0.000 1.139 442 R CA 2.756 58.458 56.100 -0.663 0.000 0.952 442 R CB -1.118 28.736 30.300 -0.743 0.000 0.854 442 R HN 0.698 nan 8.270 nan 0.000 0.436 443 N N -0.297 118.212 118.700 -0.320 0.000 2.515 443 N HA -0.070 4.670 4.740 -0.000 0.000 0.185 443 N C 0.405 175.775 175.510 -0.234 0.000 1.109 443 N CA 0.550 53.459 53.050 -0.234 0.000 0.903 443 N CB 0.081 38.536 38.487 -0.054 0.000 0.969 443 N HN 0.260 nan 8.380 nan 0.000 0.450 444 D N -0.236 120.003 120.400 -0.268 0.000 2.277 444 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 444 D C 1.452 177.573 176.300 -0.299 0.000 0.962 444 D CA 0.733 54.583 54.000 -0.249 0.000 0.865 444 D CB 0.081 40.724 40.800 -0.262 0.000 0.939 444 D HN 0.568 nan 8.370 nan 0.000 0.510 445 W N 0.078 121.195 121.300 -0.305 0.000 3.097 445 W HA 0.269 4.929 4.660 -0.000 0.000 0.245 445 W C 0.291 176.823 176.519 0.022 0.000 1.120 445 W CA -0.432 56.828 57.345 -0.143 0.000 1.468 445 W CB -0.268 29.164 29.460 -0.046 0.000 0.851 445 W HN -0.235 nan 8.180 nan 0.000 0.692 446 E N 2.886 122.781 120.200 -0.508 0.000 2.344 446 E HA 0.128 4.478 4.350 -0.000 0.000 0.270 446 E C 0.767 177.274 176.600 -0.154 0.000 1.021 446 E CA 1.164 57.321 56.400 -0.405 0.000 0.887 446 E CB 1.363 30.530 29.700 -0.888 0.000 0.997 446 E HN 0.138 nan 8.360 nan 0.000 0.429 447 T N -0.794 113.745 114.554 -0.025 0.000 3.058 447 T HA 0.039 4.389 4.350 -0.000 0.000 0.278 447 T C 1.021 175.712 174.700 -0.015 0.000 0.974 447 T CA 0.280 62.374 62.100 -0.010 0.000 0.893 447 T CB -0.179 68.716 68.868 0.046 0.000 1.138 447 T HN 0.422 nan 8.240 nan 0.000 0.529 448 T N 0.976 115.516 114.554 -0.024 0.000 3.069 448 T HA 0.437 4.787 4.350 -0.000 0.000 0.252 448 T C 0.616 175.323 174.700 0.012 0.000 1.053 448 T CA -0.640 61.477 62.100 0.029 0.000 0.964 448 T CB -0.765 68.150 68.868 0.079 0.000 1.005 448 T HN 0.721 nan 8.240 nan 0.000 0.532 449 I N -2.135 118.353 120.570 -0.138 0.000 2.562 449 I HA 0.629 4.799 4.170 -0.000 0.000 0.301 449 I C 1.083 177.118 176.117 -0.138 0.000 1.003 449 I CA -1.079 60.062 61.300 -0.265 0.000 1.127 449 I CB 2.301 40.076 38.000 -0.375 0.000 1.304 449 I HN -0.095 nan 8.210 nan 0.000 0.446 450 E N 3.898 124.023 120.200 -0.125 0.000 2.060 450 E HA 0.114 4.464 4.350 -0.000 0.000 0.189 450 E C 0.017 176.585 176.600 -0.054 0.000 0.974 450 E CA 0.492 56.855 56.400 -0.062 0.000 0.808 450 E CB 0.435 30.115 29.700 -0.034 0.000 0.768 450 E HN 0.868 nan 8.360 nan 0.000 0.453 451 N N -1.757 116.908 118.700 -0.059 0.000 2.859 451 N HA 0.306 5.046 4.740 -0.000 0.000 0.250 451 N C -1.841 173.687 175.510 0.029 0.000 1.341 451 N CA -0.634 52.402 53.050 -0.024 0.000 0.881 451 N CB 1.665 40.138 38.487 -0.023 0.000 1.516 451 N HN 0.043 nan 8.380 nan 0.000 0.503 452 F N -0.343 119.540 119.950 -0.112 0.000 2.645 452 F HA 0.723 5.249 4.527 -0.000 0.000 0.310 452 F C -1.104 174.692 175.800 -0.007 0.000 1.102 452 F CA -0.629 57.289 58.000 -0.136 0.000 0.952 452 F CB 1.183 40.040 39.000 -0.238 0.000 1.326 452 F HN 0.620 nan 8.300 nan 0.000 0.456 453 H N -0.809 118.210 119.070 -0.086 0.000 3.017 453 H HA 0.725 5.281 4.556 -0.000 0.000 0.346 453 H C -2.087 173.218 175.328 -0.038 0.000 1.286 453 H CA -1.431 54.484 56.048 -0.222 0.000 1.120 453 H CB 1.292 30.938 29.762 -0.194 0.000 1.860 453 H HN 0.603 nan 8.280 nan 0.000 0.542 454 V N 2.901 122.814 119.914 -0.002 0.000 2.432 454 V HA 0.033 4.153 4.120 -0.000 0.000 0.271 454 V C 0.944 177.017 176.094 -0.036 0.000 1.046 454 V CA -0.278 61.974 62.300 -0.080 0.000 0.945 454 V CB 0.847 32.626 31.823 -0.073 0.000 0.992 454 V HN 0.804 nan 8.190 nan 0.000 0.471 455 V N 3.531 123.335 119.914 -0.183 0.000 2.535 455 V HA 0.069 4.189 4.120 -0.000 0.000 0.246 455 V C 0.795 176.765 176.094 -0.207 0.000 1.045 455 V CA 1.331 63.502 62.300 -0.214 0.000 1.058 455 V CB -0.128 31.436 31.823 -0.432 0.000 0.689 455 V HN 0.986 nan 8.190 nan 0.000 0.461 456 E N -1.268 118.826 120.200 -0.177 0.000 2.354 456 E HA 0.287 4.637 4.350 -0.000 0.000 0.283 456 E C -1.400 175.166 176.600 -0.056 0.000 0.938 456 E CA -0.411 55.943 56.400 -0.077 0.000 0.777 456 E CB 1.985 31.677 29.700 -0.012 0.000 1.222 456 E HN 0.141 nan 8.360 nan 0.000 0.423 457 T N 4.745 119.294 114.554 -0.009 0.000 2.733 457 T HA 0.289 4.639 4.350 -0.000 0.000 0.294 457 T C 1.039 175.755 174.700 0.026 0.000 0.956 457 T CA -0.300 61.807 62.100 0.011 0.000 0.987 457 T CB 0.648 69.536 68.868 0.034 0.000 0.920 457 T HN 0.441 nan 8.240 nan 0.000 0.470 458 L N 1.974 123.188 121.223 -0.015 0.000 2.249 458 L HA 0.473 4.813 4.340 -0.000 0.000 0.207 458 L C 1.210 178.077 176.870 -0.006 0.000 1.090 458 L CA 0.302 55.096 54.840 -0.077 0.000 0.802 458 L CB -0.056 41.768 42.059 -0.392 0.000 0.947 458 L HN 0.713 nan 8.230 nan 0.000 0.453 459 A N -1.512 121.333 122.820 0.041 0.000 2.511 459 A HA 0.274 4.594 4.320 -0.000 0.000 0.293 459 A C -0.707 176.963 177.584 0.144 0.000 1.098 459 A CA -0.508 51.602 52.037 0.121 0.000 0.643 459 A CB 0.183 19.296 19.000 0.189 0.000 1.302 459 A HN -0.062 nan 8.150 nan 0.000 0.446 460 D N 0.757 121.237 120.400 0.134 0.000 2.309 460 D HA -0.081 4.559 4.640 -0.000 0.000 0.212 460 D C 1.048 177.411 176.300 0.105 0.000 0.968 460 D CA 1.934 56.020 54.000 0.143 0.000 0.882 460 D CB 0.135 40.997 40.800 0.104 0.000 0.918 460 D HN 0.546 nan 8.370 nan 0.000 0.503 461 N N -0.553 118.165 118.700 0.029 0.000 2.160 461 N HA 0.199 4.939 4.740 -0.000 0.000 0.226 461 N C -0.674 174.817 175.510 -0.031 0.000 1.256 461 N CA -0.285 52.613 53.050 -0.255 0.000 0.890 461 N CB 0.664 39.026 38.487 -0.208 0.000 1.116 461 N HN -0.061 nan 8.380 nan 0.000 0.517 462 A N 1.064 124.028 122.820 0.241 0.000 2.408 462 A HA 0.700 5.020 4.320 -0.000 0.000 0.295 462 A C -0.672 177.009 177.584 0.161 0.000 1.040 462 A CA -0.845 51.324 52.037 0.220 0.000 0.707 462 A CB 0.969 19.972 19.000 0.005 0.000 1.235 462 A HN 0.355 nan 8.150 nan 0.000 0.418 463 I N -0.841 119.802 120.570 0.123 0.000 3.074 463 I HA 0.754 4.924 4.170 -0.000 0.000 0.310 463 I C -1.197 174.791 176.117 -0.214 0.000 1.153 463 I CA -1.322 59.942 61.300 -0.060 0.000 0.993 463 I CB 2.198 40.122 38.000 -0.126 0.000 1.237 463 I HN 0.454 nan 8.210 nan 0.000 0.443 464 I N 3.856 124.269 120.570 -0.262 0.000 2.378 464 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 464 I C -0.615 175.244 176.117 -0.431 0.000 0.992 464 I CA -0.521 60.557 61.300 -0.370 0.000 1.154 464 I CB 1.946 39.770 38.000 -0.294 0.000 1.315 464 I HN 0.408 nan 8.210 nan 0.000 0.448 465 I N 6.017 126.197 120.570 -0.650 0.000 2.474 465 I HA 0.306 4.475 4.170 -0.000 0.000 0.294 465 I C -1.115 174.673 176.117 -0.549 0.000 1.005 465 I CA -0.859 60.050 61.300 -0.653 0.000 1.113 465 I CB 2.057 39.500 38.000 -0.928 0.000 1.289 465 I HN 0.439 nan 8.210 nan 0.000 0.436 466 Y N 6.463 126.437 120.300 -0.544 0.000 2.360 466 Y HA 0.526 5.076 4.550 -0.000 0.000 0.337 466 Y C -0.697 175.068 175.900 -0.225 0.000 1.039 466 Y CA -0.348 57.520 58.100 -0.386 0.000 1.109 466 Y CB 1.166 39.340 38.460 -0.476 0.000 1.201 466 Y HN 0.575 nan 8.280 nan 0.000 0.458 467 Q N 2.978 122.269 119.800 -0.849 0.000 2.418 467 Q HA 0.571 4.911 4.340 -0.000 0.000 0.282 467 Q C -1.713 173.874 176.000 -0.688 0.000 1.044 467 Q CA -1.077 54.380 55.803 -0.575 0.000 0.813 467 Q CB 2.180 30.746 28.738 -0.286 0.000 1.428 467 Q HN 0.667 nan 8.270 nan 0.000 0.402 468 T N -0.934 113.365 114.554 -0.425 0.000 2.823 468 T HA 0.471 4.821 4.350 -0.000 0.000 0.279 468 T C -0.344 174.196 174.700 -0.267 0.000 0.998 468 T CA -0.656 61.300 62.100 -0.240 0.000 0.994 468 T CB 1.150 69.980 68.868 -0.064 0.000 0.960 468 T HN 0.527 nan 8.240 nan 0.000 0.448 469 H N 1.264 120.281 119.070 -0.088 0.000 2.496 469 H HA 0.364 4.920 4.556 -0.000 0.000 0.342 469 H C 0.362 175.665 175.328 -0.040 0.000 1.170 469 H CA -0.672 55.332 56.048 -0.073 0.000 1.274 469 H CB 1.278 30.989 29.762 -0.083 0.000 1.538 469 H HN 0.575 nan 8.280 nan 0.000 0.542 470 K N 1.709 122.156 120.400 0.078 0.000 2.489 470 K HA -0.002 4.318 4.320 -0.000 0.000 0.278 470 K C 0.768 177.408 176.600 0.067 0.000 1.000 470 K CA 0.039 56.358 56.287 0.052 0.000 1.012 470 K CB 0.933 33.456 32.500 0.038 0.000 0.903 470 K HN 0.264 nan 8.250 nan 0.000 0.485 471 R N 2.428 122.966 120.500 0.062 0.000 2.438 471 R HA 0.119 4.459 4.340 -0.000 0.000 0.287 471 R C -1.060 175.288 176.300 0.080 0.000 1.077 471 R CA -0.164 55.979 56.100 0.071 0.000 1.034 471 R CB 0.676 31.025 30.300 0.082 0.000 0.993 471 R HN 0.314 nan 8.270 nan 0.000 0.459 472 V N 6.204 126.161 119.914 0.072 0.000 2.326 472 V HA 0.114 4.234 4.120 -0.000 0.000 0.281 472 V C -0.165 176.004 176.094 0.126 0.000 1.015 472 V CA -0.968 61.387 62.300 0.092 0.000 0.823 472 V CB 0.911 32.755 31.823 0.035 0.000 1.009 472 V HN 0.797 nan 8.190 nan 0.000 0.436 473 W N 9.160 130.467 121.300 0.013 0.000 2.231 473 W HA 0.226 4.886 4.660 0.000 0.000 0.341 473 W C -1.125 175.410 176.519 0.026 0.000 1.298 473 W CA -0.773 56.589 57.345 0.029 0.000 1.266 473 W CB 0.952 30.430 29.460 0.029 0.000 1.172 473 W HN 0.444 nan 8.180 nan 0.000 0.568 474 P HA 0.155 nan 4.420 nan 0.000 0.261 474 P C -0.210 176.887 177.300 -0.337 0.000 1.268 474 P CA 0.121 62.533 63.100 -1.146 0.000 0.833 474 P CB 0.033 30.937 31.700 -1.327 0.000 1.231 475 A N 0.459 123.173 122.820 -0.177 0.000 2.366 475 A HA 0.400 4.720 4.320 -0.000 0.000 0.249 475 A C 0.595 178.184 177.584 0.009 0.000 1.084 475 A CA -0.109 51.902 52.037 -0.044 0.000 0.794 475 A CB -0.071 18.849 19.000 -0.133 0.000 1.034 475 A HN 0.131 nan 8.150 nan 0.000 0.491 476 S N 0.457 116.189 115.700 0.052 0.000 2.573 476 S HA 0.114 4.584 4.470 -0.000 0.000 0.277 476 S C 0.455 175.082 174.600 0.045 0.000 1.346 476 S CA -0.251 57.982 58.200 0.056 0.000 1.034 476 S CB 0.376 63.617 63.200 0.069 0.000 0.879 476 S HN 0.742 nan 8.310 nan 0.000 0.528 477 Q N 0.965 120.799 119.800 0.056 0.000 2.349 477 Q HA 0.064 4.404 4.340 -0.000 0.000 0.287 477 Q C -0.539 175.494 176.000 0.055 0.000 1.044 477 Q CA 0.246 56.084 55.803 0.057 0.000 0.918 477 Q CB 0.395 29.172 28.738 0.066 0.000 1.242 477 Q HN 0.315 nan 8.270 nan 0.000 0.405 478 R N 2.183 122.715 120.500 0.053 0.000 2.474 478 R HA 0.304 4.644 4.340 -0.000 0.000 0.295 478 R C -1.035 175.313 176.300 0.080 0.000 0.980 478 R CA -0.397 55.733 56.100 0.049 0.000 0.934 478 R CB 1.072 31.368 30.300 -0.007 0.000 1.101 478 R HN 0.718 nan 8.270 nan 0.000 0.469 479 D N 0.060 120.500 120.400 0.065 0.000 2.450 479 D HA 0.599 5.239 4.640 -0.000 0.000 0.238 479 D C -1.110 175.200 176.300 0.018 0.000 1.020 479 D CA -0.850 53.150 54.000 -0.000 0.000 1.010 479 D CB 1.505 42.302 40.800 -0.006 0.000 1.342 479 D HN 0.209 nan 8.370 nan 0.000 0.530 480 V N -0.265 119.604 119.914 -0.074 0.000 3.048 480 V HA 0.624 4.744 4.120 -0.000 0.000 0.303 480 V C -2.151 173.985 176.094 0.068 0.000 1.214 480 V CA -0.832 61.501 62.300 0.055 0.000 0.984 480 V CB 1.957 33.841 31.823 0.101 0.000 1.054 480 V HN 0.663 nan 8.190 nan 0.000 0.430 481 L N 7.810 129.140 121.223 0.179 0.000 2.446 481 L HA 0.815 5.155 4.340 -0.000 0.000 0.268 481 L C -1.392 175.557 176.870 0.132 0.000 0.975 481 L CA -0.126 54.798 54.840 0.141 0.000 0.848 481 L CB 1.511 43.688 42.059 0.197 0.000 1.225 481 L HN 0.763 nan 8.230 nan 0.000 0.410 482 Y N 2.915 123.137 120.300 -0.129 0.000 2.562 482 Y HA 0.648 5.198 4.550 -0.000 0.000 0.345 482 Y C -1.533 174.159 175.900 -0.348 0.000 1.045 482 Y CA -1.540 56.428 58.100 -0.221 0.000 1.028 482 Y CB 1.277 39.634 38.460 -0.171 0.000 1.297 482 Y HN 0.559 nan 8.280 nan 0.000 0.463 483 L N 3.043 123.966 121.223 -0.501 0.000 2.305 483 L HA 0.528 4.868 4.340 -0.000 0.000 0.281 483 L C -0.213 176.439 176.870 -0.364 0.000 1.085 483 L CA -0.188 54.268 54.840 -0.639 0.000 0.813 483 L CB 1.110 42.518 42.059 -1.086 0.000 1.157 483 L HN 0.839 nan 8.230 nan 0.000 0.436 484 S N 4.444 120.061 115.700 -0.138 0.000 2.596 484 S HA 0.562 5.032 4.470 -0.000 0.000 0.318 484 S C -1.105 173.734 174.600 0.399 0.000 1.097 484 S CA -0.545 57.750 58.200 0.159 0.000 1.080 484 S CB 1.450 64.710 63.200 0.099 0.000 0.991 484 S HN 0.502 nan 8.310 nan 0.000 0.471 485 V N 6.850 126.984 119.914 0.366 0.000 2.656 485 V HA 0.694 4.814 4.120 -0.000 0.000 0.307 485 V C -0.811 175.335 176.094 0.087 0.000 1.051 485 V CA -0.916 61.529 62.300 0.243 0.000 0.893 485 V CB 1.798 33.757 31.823 0.225 0.000 0.999 485 V HN 0.919 nan 8.190 nan 0.000 0.426 486 I N 6.944 127.350 120.570 -0.274 0.000 2.404 486 I HA 0.690 4.860 4.170 -0.000 0.000 0.293 486 I C -0.664 175.425 176.117 -0.046 0.000 0.992 486 I CA -0.531 60.653 61.300 -0.194 0.000 1.149 486 I CB 0.827 38.515 38.000 -0.521 0.000 1.315 486 I HN 0.606 nan 8.210 nan 0.000 0.446 487 R N 6.144 126.681 120.500 0.061 0.000 2.621 487 R HA 0.361 4.701 4.340 -0.000 0.000 0.284 487 R C -1.314 174.805 176.300 -0.302 0.000 0.998 487 R CA -0.990 55.070 56.100 -0.067 0.000 0.895 487 R CB 2.392 32.673 30.300 -0.032 0.000 1.195 487 R HN 0.575 nan 8.270 nan 0.000 0.450 488 K N 3.399 123.391 120.400 -0.681 0.000 2.227 488 K HA 0.316 4.636 4.320 -0.000 0.000 0.280 488 K C -0.365 175.880 176.600 -0.591 0.000 1.041 488 K CA -0.478 55.091 56.287 -1.197 0.000 0.905 488 K CB 0.707 32.286 32.500 -1.535 0.000 1.068 488 K HN 0.373 nan 8.250 nan 0.000 0.470 489 I N 7.537 127.811 120.570 -0.493 0.000 2.337 489 I HA 0.244 4.414 4.170 -0.000 0.000 0.285 489 I C -2.079 173.894 176.117 -0.239 0.000 1.041 489 I CA -2.813 58.325 61.300 -0.270 0.000 1.199 489 I CB 0.545 38.444 38.000 -0.167 0.000 1.370 489 I HN 0.552 nan 8.210 nan 0.000 0.470 490 P HA 0.147 nan 4.420 nan 0.000 0.269 490 P C -0.075 177.167 177.300 -0.097 0.000 1.215 490 P CA -0.165 62.849 63.100 -0.143 0.000 0.780 490 P CB 1.222 32.853 31.700 -0.114 0.000 0.898 491 A N 2.165 124.943 122.820 -0.070 0.000 2.267 491 A HA 0.139 4.459 4.320 -0.000 0.000 0.271 491 A C 1.639 179.197 177.584 -0.044 0.000 1.131 491 A CA -0.307 51.701 52.037 -0.048 0.000 0.818 491 A CB -0.677 18.305 19.000 -0.031 0.000 1.118 491 A HN 0.499 nan 8.150 nan 0.000 0.501 492 L N -0.257 120.945 121.223 -0.036 0.000 1.978 492 L HA -0.108 4.232 4.340 -0.000 0.000 0.218 492 L C 1.772 178.624 176.870 -0.029 0.000 1.075 492 L CA 2.712 57.533 54.840 -0.032 0.000 0.767 492 L CB -0.565 41.478 42.059 -0.027 0.000 0.890 492 L HN 1.028 nan 8.230 nan 0.000 0.434 493 T N -5.837 108.702 114.554 -0.025 0.000 2.864 493 T HA 0.279 4.629 4.350 -0.000 0.000 0.289 493 T C 0.443 175.130 174.700 -0.022 0.000 1.082 493 T CA -0.744 61.342 62.100 -0.023 0.000 1.009 493 T CB 1.184 70.040 68.868 -0.019 0.000 1.234 493 T HN 0.099 nan 8.240 nan 0.000 0.526 494 E N 0.086 120.274 120.200 -0.020 0.000 2.511 494 E HA 0.000 4.350 4.350 -0.000 0.000 0.196 494 E C 1.265 177.854 176.600 -0.020 0.000 1.066 494 E CA -0.066 56.322 56.400 -0.018 0.000 0.871 494 E CB -0.085 29.606 29.700 -0.016 0.000 0.863 494 E HN 0.477 nan 8.360 nan 0.000 0.520 495 N N 0.947 119.635 118.700 -0.019 0.000 2.309 495 N HA -0.082 4.658 4.740 -0.000 0.000 0.182 495 N C -0.159 175.342 175.510 -0.016 0.000 1.018 495 N CA 0.848 53.886 53.050 -0.019 0.000 0.876 495 N CB 0.347 38.824 38.487 -0.017 0.000 0.972 495 N HN 0.062 nan 8.380 nan 0.000 0.434 496 D N 0.008 120.401 120.400 -0.013 0.000 2.269 496 D HA 0.305 4.945 4.640 -0.000 0.000 0.244 496 D C -2.363 173.939 176.300 0.003 0.000 0.992 496 D CA -1.380 52.616 54.000 -0.006 0.000 0.894 496 D CB 1.638 42.433 40.800 -0.008 0.000 1.248 496 D HN 0.113 nan 8.370 nan 0.000 0.468 497 P HA 0.054 nan 4.420 nan 0.000 0.271 497 P C 0.016 177.336 177.300 0.034 0.000 1.216 497 P CA -0.309 62.821 63.100 0.050 0.000 0.776 497 P CB 0.957 32.706 31.700 0.081 0.000 0.881 498 E N 1.921 122.142 120.200 0.035 0.000 2.392 498 E HA 0.180 4.530 4.350 -0.000 0.000 0.259 498 E C -0.520 176.075 176.600 -0.008 0.000 1.108 498 E CA -0.164 56.209 56.400 -0.044 0.000 0.916 498 E CB -0.045 29.568 29.700 -0.145 0.000 0.989 498 E HN 0.260 nan 8.360 nan 0.000 0.432 499 T N 1.369 115.868 114.554 -0.092 0.000 2.929 499 T HA 0.386 4.736 4.350 -0.000 0.000 0.284 499 T C -0.921 173.686 174.700 -0.156 0.000 1.014 499 T CA -0.413 61.675 62.100 -0.019 0.000 1.051 499 T CB 0.439 69.298 68.868 -0.014 0.000 1.028 499 T HN 0.402 nan 8.240 nan 0.000 0.485 500 W N 1.787 123.095 121.300 0.014 0.000 2.666 500 W HA 0.761 5.421 4.660 -0.000 0.000 0.334 500 W C -0.463 176.078 176.519 0.037 0.000 1.051 500 W CA -0.710 56.642 57.345 0.012 0.000 1.224 500 W CB 1.176 30.653 29.460 0.029 0.000 1.405 500 W HN 0.452 nan 8.180 nan 0.000 0.513 501 I N 2.553 123.274 120.570 0.252 0.000 2.686 501 I HA 0.601 4.771 4.170 -0.000 0.000 0.295 501 I C -1.544 174.717 176.117 0.240 0.000 1.114 501 I CA -1.016 60.401 61.300 0.194 0.000 1.038 501 I CB 1.574 39.635 38.000 0.102 0.000 1.238 501 I HN 0.077 nan 8.210 nan 0.000 0.420 502 V N 6.589 126.666 119.914 0.271 0.000 2.448 502 V HA 0.403 4.523 4.120 -0.000 0.000 0.295 502 V C -0.634 175.638 176.094 0.295 0.000 1.025 502 V CA -0.426 62.088 62.300 0.357 0.000 0.859 502 V CB 1.317 33.507 31.823 0.612 0.000 0.988 502 V HN 0.782 nan 8.190 nan 0.000 0.431 503 C N 4.449 123.923 119.300 0.289 0.000 2.345 503 C HA 0.504 4.964 4.460 -0.000 0.000 0.323 503 C C 0.302 175.498 174.990 0.344 0.000 1.276 503 C CA -0.991 58.198 59.018 0.284 0.000 1.543 503 C CB 0.379 28.344 27.740 0.374 0.000 2.211 503 C HN 0.912 nan 8.230 nan 0.000 0.493 504 N N 2.324 121.195 118.700 0.285 0.000 2.479 504 N HA 0.694 5.434 4.740 -0.000 0.000 0.261 504 N C -1.082 174.560 175.510 0.220 0.000 0.979 504 N CA -0.360 52.808 53.050 0.197 0.000 0.930 504 N CB 1.054 39.530 38.487 -0.020 0.000 1.172 504 N HN 0.687 nan 8.380 nan 0.000 0.499 505 F N -0.869 119.183 119.950 0.170 0.000 2.578 505 F HA 0.589 5.116 4.527 -0.000 0.000 0.311 505 F C -0.197 175.687 175.800 0.140 0.000 1.094 505 F CA -1.190 56.885 58.000 0.126 0.000 0.923 505 F CB 0.904 39.981 39.000 0.128 0.000 1.230 505 F HN 0.083 nan 8.300 nan 0.000 0.450 506 S N 1.935 117.796 115.700 0.268 0.000 2.549 506 S HA 0.516 4.986 4.470 -0.000 0.000 0.286 506 S C -0.041 174.684 174.600 0.208 0.000 1.314 506 S CA -0.230 58.084 58.200 0.191 0.000 1.062 506 S CB 0.810 64.113 63.200 0.171 0.000 0.865 506 S HN 0.922 nan 8.310 nan 0.000 0.498 507 V N 0.283 120.256 119.914 0.099 0.000 3.141 507 V HA 0.692 4.812 4.120 -0.000 0.000 0.312 507 V C -1.110 175.084 176.094 0.167 0.000 1.157 507 V CA -1.235 61.148 62.300 0.139 0.000 1.041 507 V CB 1.987 33.766 31.823 -0.073 0.000 1.071 507 V HN 0.542 nan 8.190 nan 0.000 0.441 508 D N 1.308 121.848 120.400 0.233 0.000 2.193 508 D HA 0.559 5.199 4.640 -0.000 0.000 0.249 508 D C -0.832 175.624 176.300 0.260 0.000 1.034 508 D CA 0.260 54.384 54.000 0.208 0.000 0.902 508 D CB 0.914 41.815 40.800 0.168 0.000 1.182 508 D HN 0.822 nan 8.370 nan 0.000 0.436 509 H N 1.367 120.504 119.070 0.110 0.000 2.947 509 H HA 0.100 4.656 4.556 -0.000 0.000 0.354 509 H C -0.128 175.233 175.328 0.056 0.000 1.085 509 H CA -0.410 55.695 56.048 0.094 0.000 1.253 509 H CB 1.697 31.498 29.762 0.064 0.000 1.757 509 H HN 0.240 nan 8.280 nan 0.000 0.523 510 D N 2.127 122.480 120.400 -0.080 0.000 2.221 510 D HA -0.107 4.533 4.640 -0.000 0.000 0.204 510 D C 1.316 177.694 176.300 0.130 0.000 0.982 510 D CA 1.110 55.119 54.000 0.015 0.000 0.857 510 D CB 0.323 41.084 40.800 -0.064 0.000 0.934 510 D HN 0.345 nan 8.370 nan 0.000 0.475 511 S N -0.324 115.597 115.700 0.368 0.000 2.522 511 S HA 0.106 4.576 4.470 -0.000 0.000 0.227 511 S C 1.147 175.784 174.600 0.062 0.000 0.986 511 S CA 0.327 58.654 58.200 0.211 0.000 0.929 511 S CB 0.405 63.731 63.200 0.210 0.000 0.769 511 S HN 0.291 nan 8.310 nan 0.000 0.529 512 A N 2.685 125.552 122.820 0.078 0.000 3.159 512 A HA 0.494 4.814 4.320 -0.000 0.000 0.330 512 A C -2.640 174.947 177.584 0.005 0.000 1.032 512 A CA -1.393 50.599 52.037 -0.074 0.000 0.841 512 A CB 0.342 19.273 19.000 -0.115 0.000 1.093 512 A HN 0.151 nan 8.150 nan 0.000 0.478 513 P HA 0.294 nan 4.420 nan 0.000 0.274 513 P C 0.047 177.372 177.300 0.042 0.000 1.256 513 P CA -0.304 62.815 63.100 0.033 0.000 0.795 513 P CB 0.770 32.482 31.700 0.019 0.000 1.038 514 L N 1.502 122.762 121.223 0.061 0.000 2.514 514 L HA 0.021 4.361 4.340 -0.000 0.000 0.280 514 L C 1.149 178.052 176.870 0.056 0.000 1.223 514 L CA 0.365 55.249 54.840 0.072 0.000 0.864 514 L CB -0.563 41.536 42.059 0.067 0.000 1.118 514 L HN 0.590 nan 8.230 nan 0.000 0.494 515 N N 0.215 118.956 118.700 0.069 0.000 2.469 515 N HA 0.208 4.948 4.740 -0.000 0.000 0.286 515 N C -0.092 175.453 175.510 0.058 0.000 1.275 515 N CA -0.996 52.087 53.050 0.055 0.000 0.790 515 N CB 0.644 39.163 38.487 0.053 0.000 1.446 515 N HN 0.551 nan 8.380 nan 0.000 0.501 516 N N -1.055 117.673 118.700 0.046 0.000 2.467 516 N HA 0.005 4.745 4.740 -0.000 0.000 0.184 516 N C 0.406 175.945 175.510 0.048 0.000 1.106 516 N CA -0.204 52.872 53.050 0.043 0.000 0.892 516 N CB 0.180 38.687 38.487 0.032 0.000 0.969 516 N HN 0.260 nan 8.380 nan 0.000 0.454 517 R N -0.033 120.501 120.500 0.056 0.000 2.254 517 R HA 0.257 4.597 4.340 -0.000 0.000 0.193 517 R C 0.066 176.408 176.300 0.071 0.000 0.929 517 R CA 0.028 56.163 56.100 0.060 0.000 1.038 517 R CB -0.161 30.174 30.300 0.058 0.000 1.009 517 R HN 0.201 nan 8.270 nan 0.000 0.512 518 C N 0.823 120.173 119.300 0.084 0.000 2.614 518 C HA 0.582 5.042 4.460 -0.000 0.000 0.320 518 C C 0.268 175.309 174.990 0.084 0.000 1.200 518 C CA -0.839 58.232 59.018 0.089 0.000 1.700 518 C CB 2.599 30.410 27.740 0.118 0.000 2.275 518 C HN -0.018 nan 8.230 nan 0.000 0.492 519 V N 2.808 122.766 119.914 0.074 0.000 2.439 519 V HA 0.382 4.502 4.120 -0.000 0.000 0.282 519 V C 0.245 176.380 176.094 0.069 0.000 1.039 519 V CA -0.340 62.001 62.300 0.068 0.000 0.913 519 V CB 1.219 33.077 31.823 0.059 0.000 0.983 519 V HN 0.765 nan 8.190 nan 0.000 0.460 520 R N 4.581 125.128 120.500 0.077 0.000 2.272 520 R HA 0.527 4.867 4.340 -0.000 0.000 0.334 520 R C 0.180 176.517 176.300 0.061 0.000 1.117 520 R CA 0.177 56.328 56.100 0.086 0.000 0.966 520 R CB 0.097 30.460 30.300 0.105 0.000 1.049 520 R HN 0.863 nan 8.270 nan 0.000 0.477 521 A N 4.242 127.087 122.820 0.041 0.000 2.406 521 A HA 0.357 4.677 4.320 -0.000 0.000 0.243 521 A C -0.496 177.111 177.584 0.038 0.000 1.082 521 A CA -0.177 51.869 52.037 0.016 0.000 0.786 521 A CB 0.387 19.367 19.000 -0.033 0.000 1.029 521 A HN 0.609 nan 8.150 nan 0.000 0.495 522 K N 1.337 121.756 120.400 0.033 0.000 2.376 522 K HA 0.531 4.851 4.320 -0.000 0.000 0.257 522 K C -0.756 175.869 176.600 0.043 0.000 0.939 522 K CA -0.081 56.240 56.287 0.056 0.000 0.809 522 K CB 1.512 34.052 32.500 0.066 0.000 1.121 522 K HN 0.739 nan 8.250 nan 0.000 0.425 523 I N -0.628 119.975 120.570 0.054 0.000 2.740 523 I HA 0.585 4.755 4.170 -0.000 0.000 0.303 523 I C -0.768 175.410 176.117 0.102 0.000 1.044 523 I CA -0.773 60.548 61.300 0.035 0.000 1.064 523 I CB 2.368 40.335 38.000 -0.055 0.000 1.249 523 I HN 0.263 nan 8.210 nan 0.000 0.433 524 N N 4.114 122.875 118.700 0.101 0.000 2.558 524 N HA 0.527 5.267 4.740 -0.000 0.000 0.285 524 N C -1.955 173.633 175.510 0.130 0.000 1.112 524 N CA -0.274 52.885 53.050 0.181 0.000 0.857 524 N CB 1.932 40.524 38.487 0.175 0.000 1.376 524 N HN 0.590 nan 8.380 nan 0.000 0.526 525 V N 1.278 121.246 119.914 0.090 0.000 2.735 525 V HA 0.986 5.106 4.120 -0.000 0.000 0.310 525 V C -0.373 175.650 176.094 -0.119 0.000 1.061 525 V CA -0.804 61.459 62.300 -0.061 0.000 0.913 525 V CB 1.532 33.335 31.823 -0.034 0.000 1.005 525 V HN 0.799 nan 8.190 nan 0.000 0.428 526 A N 4.681 127.294 122.820 -0.344 0.000 2.520 526 A HA 0.883 5.203 4.320 -0.000 0.000 0.298 526 A C -1.070 176.370 177.584 -0.240 0.000 1.051 526 A CA -0.538 51.293 52.037 -0.343 0.000 0.690 526 A CB 1.979 20.439 19.000 -0.900 0.000 1.281 526 A HN 0.856 nan 8.150 nan 0.000 0.402 527 M N 3.087 122.653 119.600 -0.057 0.000 2.181 527 M HA 0.641 5.121 4.480 -0.000 0.000 0.323 527 M C -1.889 174.432 176.300 0.036 0.000 1.004 527 M CA -0.525 54.753 55.300 -0.036 0.000 0.941 527 M CB 0.686 33.140 32.600 -0.243 0.000 1.579 527 M HN 0.614 nan 8.290 nan 0.000 0.427 528 I N 4.397 124.992 120.570 0.041 0.000 2.406 528 I HA 0.408 4.577 4.170 -0.000 0.000 0.290 528 I C -1.137 175.035 176.117 0.093 0.000 0.999 528 I CA -0.654 60.690 61.300 0.073 0.000 1.124 528 I CB 1.720 39.745 38.000 0.042 0.000 1.289 528 I HN 0.666 nan 8.210 nan 0.000 0.441 529 C N 5.179 124.564 119.300 0.142 0.000 2.340 529 C HA 0.476 4.936 4.460 -0.000 0.000 0.323 529 C C -0.021 175.065 174.990 0.160 0.000 1.260 529 C CA -0.662 58.442 59.018 0.143 0.000 1.464 529 C CB 1.142 28.983 27.740 0.169 0.000 2.156 529 C HN 0.697 nan 8.230 nan 0.000 0.476 530 Q N 0.924 120.791 119.800 0.111 0.000 2.257 530 Q HA 0.659 4.999 4.340 -0.000 0.000 0.262 530 Q C -0.555 175.507 176.000 0.105 0.000 0.997 530 Q CA -0.276 55.591 55.803 0.107 0.000 0.873 530 Q CB 2.016 30.795 28.738 0.068 0.000 1.312 530 Q HN 0.692 nan 8.270 nan 0.000 0.450 531 T N 1.677 116.304 114.554 0.121 0.000 2.824 531 T HA 0.549 4.899 4.350 -0.000 0.000 0.282 531 T C -0.830 173.930 174.700 0.101 0.000 0.993 531 T CA -0.582 61.590 62.100 0.120 0.000 0.967 531 T CB 0.585 69.565 68.868 0.187 0.000 0.960 531 T HN 0.297 nan 8.240 nan 0.000 0.441 532 L N 3.136 124.406 121.223 0.078 0.000 2.333 532 L HA 0.682 5.022 4.340 -0.000 0.000 0.280 532 L C -0.771 176.143 176.870 0.073 0.000 1.004 532 L CA -0.980 53.898 54.840 0.063 0.000 0.820 532 L CB 1.865 43.948 42.059 0.039 0.000 1.247 532 L HN 0.365 nan 8.230 nan 0.000 0.416 533 V N 2.307 122.264 119.914 0.073 0.000 2.409 533 V HA 0.390 4.510 4.120 -0.000 0.000 0.291 533 V C 0.245 176.365 176.094 0.043 0.000 1.020 533 V CA -0.368 61.980 62.300 0.079 0.000 0.848 533 V CB 1.615 33.496 31.823 0.096 0.000 0.990 533 V HN 0.801 nan 8.190 nan 0.000 0.430 542 I N 3.351 123.962 120.570 0.068 0.000 2.471 542 I HA 0.143 4.313 4.170 -0.000 0.000 0.286 542 I C 0.586 176.757 176.117 0.091 0.000 1.079 542 I CA 0.200 61.556 61.300 0.094 0.000 1.398 542 I CB 0.926 39.026 38.000 0.167 0.000 1.403 542 I HN 0.441 nan 8.210 nan 0.000 0.530 543 S N 5.946 121.679 115.700 0.056 0.000 2.690 543 S HA 0.435 4.905 4.470 -0.000 0.000 0.291 543 S C 0.935 175.544 174.600 0.014 0.000 1.138 543 S CA -0.885 57.331 58.200 0.027 0.000 1.013 543 S CB 1.738 64.943 63.200 0.009 0.000 1.053 543 S HN 0.605 nan 8.310 nan 0.000 0.539 544 R N 0.412 120.899 120.500 -0.021 0.000 2.200 544 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 544 R C 0.793 177.071 176.300 -0.037 0.000 1.127 544 R CA 1.496 57.566 56.100 -0.049 0.000 0.989 544 R CB -0.469 29.781 30.300 -0.084 0.000 0.869 544 R HN 0.684 nan 8.270 nan 0.000 0.459 545 D N 0.451 120.836 120.400 -0.024 0.000 2.263 545 D HA -0.117 4.523 4.640 -0.000 0.000 0.208 545 D C 0.745 177.041 176.300 -0.007 0.000 0.971 545 D CA 1.110 55.098 54.000 -0.020 0.000 0.867 545 D CB -0.198 40.593 40.800 -0.015 0.000 0.929 545 D HN 0.443 nan 8.370 nan 0.000 0.492 546 N N 0.165 118.871 118.700 0.009 0.000 2.336 546 N HA 0.113 4.853 4.740 -0.000 0.000 0.189 546 N C 0.527 176.058 175.510 0.036 0.000 1.113 546 N CA -0.057 53.008 53.050 0.025 0.000 0.858 546 N CB 0.534 39.045 38.487 0.041 0.000 0.970 546 N HN 0.314 nan 8.380 nan 0.000 0.471 547 I N -1.904 118.679 120.570 0.021 0.000 2.530 547 I HA 0.622 4.792 4.170 -0.000 0.000 0.297 547 I C -1.265 174.846 176.117 -0.009 0.000 1.011 547 I CA -1.281 60.035 61.300 0.027 0.000 1.107 547 I CB 1.749 39.767 38.000 0.030 0.000 1.285 547 I HN -0.243 nan 8.210 nan 0.000 0.436 548 L N 6.370 127.594 121.223 0.001 0.000 2.431 548 L HA 0.620 4.960 4.340 -0.000 0.000 0.266 548 L C -1.354 175.507 176.870 -0.015 0.000 0.978 548 L CA -0.191 54.636 54.840 -0.022 0.000 0.822 548 L CB 1.807 43.860 42.059 -0.009 0.000 1.310 548 L HN 0.972 nan 8.230 nan 0.000 0.409 549 C N 4.732 124.003 119.300 -0.047 0.000 2.298 549 C HA 0.563 5.023 4.460 -0.000 0.000 0.323 549 C C -0.330 174.645 174.990 -0.026 0.000 1.284 549 C CA -0.722 58.279 59.018 -0.029 0.000 1.577 549 C CB 0.173 27.878 27.740 -0.059 0.000 2.249 549 C HN 0.835 nan 8.230 nan 0.000 0.497 550 K N 6.362 126.770 120.400 0.014 0.000 2.253 550 K HA 0.529 4.849 4.320 -0.000 0.000 0.277 550 K C -0.757 175.867 176.600 0.041 0.000 1.053 550 K CA 0.004 56.306 56.287 0.026 0.000 0.892 550 K CB 1.081 33.601 32.500 0.034 0.000 1.102 550 K HN 0.669 nan 8.250 nan 0.000 0.469 551 I N 2.134 122.732 120.570 0.047 0.000 2.377 551 I HA 0.193 4.363 4.170 -0.000 0.000 0.293 551 I C -0.050 176.117 176.117 0.084 0.000 0.987 551 I CA -0.527 60.811 61.300 0.063 0.000 1.185 551 I CB 2.010 40.042 38.000 0.052 0.000 1.341 551 I HN 0.431 nan 8.210 nan 0.000 0.455 552 T N 5.366 119.967 114.554 0.078 0.000 2.786 552 T HA 0.351 4.701 4.350 -0.000 0.000 0.283 552 T C -1.172 173.594 174.700 0.109 0.000 0.992 552 T CA -0.420 61.727 62.100 0.079 0.000 0.954 552 T CB 0.739 69.626 68.868 0.031 0.000 0.934 552 T HN 0.346 nan 8.240 nan 0.000 0.440 553 Y N 4.336 124.633 120.300 -0.006 0.000 2.350 553 Y HA 0.615 5.165 4.550 -0.000 0.000 0.338 553 Y C -0.712 175.195 175.900 0.013 0.000 0.961 553 Y CA -0.998 57.095 58.100 -0.012 0.000 1.100 553 Y CB 1.046 39.517 38.460 0.019 0.000 1.179 553 Y HN 0.517 nan 8.280 nan 0.000 0.454 554 V N 2.612 122.215 119.914 -0.519 0.000 2.604 554 V HA 1.016 5.136 4.120 -0.000 0.000 0.305 554 V C -0.878 174.888 176.094 -0.547 0.000 1.043 554 V CA -0.683 61.406 62.300 -0.352 0.000 0.888 554 V CB 1.189 32.956 31.823 -0.092 0.000 0.995 554 V HN 1.107 nan 8.190 nan 0.000 0.429 555 A N 3.534 126.176 122.820 -0.298 0.000 2.375 555 A HA 0.721 5.041 4.320 -0.000 0.000 0.295 555 A C -0.633 176.934 177.584 -0.028 0.000 1.066 555 A CA -0.634 51.302 52.037 -0.168 0.000 0.722 555 A CB 0.947 19.926 19.000 -0.034 0.000 1.206 555 A HN 0.871 nan 8.150 nan 0.000 0.435 556 N N 2.129 120.839 118.700 0.017 0.000 2.569 556 N HA 0.402 5.142 4.740 -0.000 0.000 0.254 556 N C -1.344 174.186 175.510 0.034 0.000 1.004 556 N CA -0.166 52.904 53.050 0.035 0.000 0.904 556 N CB 2.092 40.608 38.487 0.048 0.000 1.165 556 N HN 0.336 nan 8.380 nan 0.000 0.513 557 V N 2.597 122.530 119.914 0.032 0.000 2.384 557 V HA 0.242 4.362 4.120 -0.000 0.000 0.287 557 V C 0.191 176.287 176.094 0.003 0.000 1.020 557 V CA -0.898 61.414 62.300 0.020 0.000 0.850 557 V CB 1.650 33.493 31.823 0.033 0.000 0.987 557 V HN 0.549 nan 8.190 nan 0.000 0.436 558 N N 6.820 125.520 118.700 0.001 0.000 2.426 558 N HA 0.332 5.072 4.740 -0.000 0.000 0.257 558 N C -1.946 173.555 175.510 -0.015 0.000 1.002 558 N CA -1.922 51.126 53.050 -0.005 0.000 0.942 558 N CB 2.382 40.876 38.487 0.011 0.000 1.112 558 N HN 0.248 nan 8.380 nan 0.000 0.499 559 P HA 0.079 nan 4.420 nan 0.000 0.228 559 P C 0.524 177.812 177.300 -0.020 0.000 1.151 559 P CA 0.895 63.966 63.100 -0.049 0.000 0.770 559 P CB 0.162 31.812 31.700 -0.083 0.000 0.786 560 G N -2.492 106.309 108.800 0.002 0.000 2.175 560 G HA2 0.022 3.982 3.960 -0.000 0.000 0.244 560 G HA3 0.022 3.982 3.960 -0.000 0.000 0.244 560 G C 0.440 175.365 174.900 0.041 0.000 0.982 560 G CA -0.244 44.872 45.100 0.027 0.000 0.641 560 G HN 0.779 nan 8.290 nan 0.000 0.527 561 G N -2.026 106.798 108.800 0.040 0.000 2.323 561 G HA2 0.457 4.417 3.960 -0.000 0.000 0.291 561 G HA3 0.457 4.417 3.960 -0.000 0.000 0.291 561 G C -0.812 174.145 174.900 0.096 0.000 1.278 561 G CA 0.097 45.248 45.100 0.084 0.000 0.860 561 G HN 1.405 nan 8.290 nan 0.000 0.504 562 W N 1.358 122.645 121.300 -0.022 0.000 2.257 562 W HA 0.523 5.183 4.660 0.000 0.000 0.337 562 W C 0.199 176.693 176.519 -0.042 0.000 1.321 562 W CA 1.203 58.529 57.345 -0.032 0.000 1.267 562 W CB 0.454 29.892 29.460 -0.037 0.000 1.187 562 W HN 1.165 nan 8.180 nan 0.000 0.565 563 A N 7.869 130.045 122.820 -1.073 0.000 2.547 563 A HA 0.546 4.866 4.320 -0.000 0.000 0.297 563 A C -2.708 174.024 177.584 -1.420 0.000 1.056 563 A CA -1.508 49.768 52.037 -1.269 0.000 0.688 563 A CB 1.340 20.010 19.000 -0.550 0.000 1.282 563 A HN 0.455 nan 8.150 nan 0.000 0.400 564 P HA 0.290 nan 4.420 nan 0.000 0.271 564 P C 0.882 177.974 177.300 -0.348 0.000 1.226 564 P CA 0.496 63.219 63.100 -0.628 0.000 0.765 564 P CB 1.351 32.840 31.700 -0.352 0.000 0.835 565 A N 4.302 126.989 122.820 -0.222 0.000 1.883 565 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 565 A C 2.290 179.816 177.584 -0.097 0.000 1.186 565 A CA 2.358 54.309 52.037 -0.144 0.000 0.624 565 A CB -1.564 17.383 19.000 -0.088 0.000 0.822 565 A HN 0.625 nan 8.150 nan 0.000 0.444 566 S N -0.367 115.293 115.700 -0.065 0.000 2.382 566 S HA -0.131 4.339 4.470 -0.000 0.000 0.228 566 S C 1.761 176.342 174.600 -0.031 0.000 1.027 566 S CA 1.527 59.708 58.200 -0.032 0.000 0.991 566 S CB -0.988 62.209 63.200 -0.005 0.000 0.823 566 S HN 0.272 nan 8.310 nan 0.000 0.469 567 V N 2.249 122.130 119.914 -0.054 0.000 2.270 567 V HA -0.076 4.044 4.120 -0.000 0.000 0.245 567 V C 2.496 178.558 176.094 -0.053 0.000 1.043 567 V CA 1.785 64.062 62.300 -0.039 0.000 1.014 567 V CB -0.939 30.846 31.823 -0.063 0.000 0.645 567 V HN 0.527 nan 8.190 nan 0.000 0.447 568 L N -0.106 121.057 121.223 -0.100 0.000 2.012 568 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 568 L C 2.826 179.675 176.870 -0.036 0.000 1.073 568 L CA 1.869 56.656 54.840 -0.088 0.000 0.748 568 L CB -0.258 41.721 42.059 -0.134 0.000 0.891 568 L HN 0.215 nan 8.230 nan 0.000 0.431 569 R N -0.535 119.947 120.500 -0.030 0.000 2.115 569 R HA -0.065 4.275 4.340 -0.000 0.000 0.226 569 R C 2.299 178.611 176.300 0.020 0.000 1.100 569 R CA 1.041 57.141 56.100 0.001 0.000 0.980 569 R CB -0.405 29.887 30.300 -0.013 0.000 0.875 569 R HN 0.511 nan 8.270 nan 0.000 0.445 570 A N 0.670 123.496 122.820 0.011 0.000 1.930 570 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 570 A C 2.302 179.902 177.584 0.027 0.000 1.175 570 A CA 1.112 53.163 52.037 0.022 0.000 0.627 570 A CB -0.394 18.618 19.000 0.021 0.000 0.815 570 A HN 0.089 nan 8.150 nan 0.000 0.443 571 V N -0.050 119.872 119.914 0.015 0.000 2.295 571 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 571 V C 3.079 179.180 176.094 0.011 0.000 1.049 571 V CA 1.964 64.266 62.300 0.003 0.000 1.024 571 V CB -1.275 30.536 31.823 -0.020 0.000 0.648 571 V HN 0.607 nan 8.190 nan 0.000 0.447 572 A N -0.212 122.637 122.820 0.048 0.000 1.908 572 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 572 A C 2.336 180.062 177.584 0.237 0.000 1.181 572 A CA 2.357 54.496 52.037 0.171 0.000 0.627 572 A CB -0.556 18.619 19.000 0.291 0.000 0.818 572 A HN 0.534 nan 8.150 nan 0.000 0.445 573 K N -0.651 119.836 120.400 0.145 0.000 2.147 573 K HA -0.164 4.156 4.320 -0.000 0.000 0.205 573 K C 2.314 178.976 176.600 0.104 0.000 1.049 573 K CA 1.531 57.890 56.287 0.121 0.000 0.936 573 K CB -0.145 32.396 32.500 0.068 0.000 0.722 573 K HN 0.481 nan 8.250 nan 0.000 0.446 574 R N 0.115 120.660 120.500 0.076 0.000 2.062 574 R HA -0.060 4.280 4.340 -0.000 0.000 0.226 574 R C 1.691 178.029 176.300 0.062 0.000 1.125 574 R CA 1.201 57.335 56.100 0.056 0.000 0.966 574 R CB 0.131 30.453 30.300 0.036 0.000 0.861 574 R HN 0.147 nan 8.270 nan 0.000 0.433 575 E N -0.313 119.905 120.200 0.030 0.000 2.112 575 E HA -0.133 4.217 4.350 -0.000 0.000 0.190 575 E C 1.870 178.486 176.600 0.027 0.000 0.979 575 E CA 0.961 57.348 56.400 -0.021 0.000 0.814 575 E CB -0.243 29.369 29.700 -0.146 0.000 0.762 575 E HN 0.438 nan 8.360 nan 0.000 0.460 576 Y N 1.176 121.560 120.300 0.139 0.000 2.114 576 Y HA -0.135 4.415 4.550 -0.000 0.000 0.284 576 Y C -0.340 175.654 175.900 0.156 0.000 1.143 576 Y CA 1.687 59.910 58.100 0.204 0.000 1.135 576 Y CB -1.433 37.141 38.460 0.189 0.000 0.980 576 Y HN 0.167 nan 8.280 nan 0.000 0.499 577 P HA -0.182 nan 4.420 nan 0.000 0.218 577 P C 1.137 178.469 177.300 0.053 0.000 1.149 577 P CA 1.748 64.895 63.100 0.079 0.000 0.817 577 P CB -0.052 31.672 31.700 0.041 0.000 0.785 578 K N -0.502 119.955 120.400 0.095 0.000 2.063 578 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 578 K C 2.110 178.792 176.600 0.138 0.000 1.048 578 K CA 1.345 57.688 56.287 0.095 0.000 0.928 578 K CB -0.661 31.898 32.500 0.098 0.000 0.713 578 K HN -0.025 nan 8.250 nan 0.000 0.442 579 F N 1.572 121.557 119.950 0.058 0.000 2.102 579 F HA -0.162 4.365 4.527 0.000 0.000 0.298 579 F C 1.619 177.464 175.800 0.075 0.000 1.105 579 F CA 1.359 59.414 58.000 0.092 0.000 1.239 579 F CB -0.507 38.524 39.000 0.052 0.000 0.991 579 F HN -0.028 nan 8.300 nan 0.000 0.474 580 L N 0.361 121.196 121.223 -0.646 0.000 2.046 580 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 580 L C 2.596 179.298 176.870 -0.280 0.000 1.077 580 L CA 1.679 56.077 54.840 -0.737 0.000 0.747 580 L CB -0.658 41.163 42.059 -0.398 0.000 0.896 580 L HN 0.138 nan 8.230 nan 0.000 0.432 581 K N -0.438 119.887 120.400 -0.126 0.000 2.057 581 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 581 K C 2.244 178.828 176.600 -0.027 0.000 1.050 581 K CA 1.224 57.491 56.287 -0.033 0.000 0.935 581 K CB -0.153 32.341 32.500 -0.009 0.000 0.715 581 K HN 0.175 nan 8.250 nan 0.000 0.439 582 R N 0.421 120.932 120.500 0.017 0.000 2.066 582 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 582 R C 2.238 178.596 176.300 0.096 0.000 1.131 582 R CA 1.315 57.473 56.100 0.097 0.000 0.955 582 R CB -0.329 30.086 30.300 0.191 0.000 0.851 582 R HN 0.134 nan 8.270 nan 0.000 0.432 583 F N 1.667 121.537 119.950 -0.132 0.000 2.102 583 F HA -0.200 4.327 4.527 0.000 0.000 0.298 583 F C 2.325 177.982 175.800 -0.239 0.000 1.105 583 F CA 2.278 60.102 58.000 -0.292 0.000 1.239 583 F CB -0.838 37.747 39.000 -0.691 0.000 0.991 583 F HN 0.162 nan 8.300 nan 0.000 0.474 584 T N -1.713 112.543 114.554 -0.497 0.000 2.821 584 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 584 T C 2.235 176.681 174.700 -0.423 0.000 1.046 584 T CA 1.464 63.227 62.100 -0.562 0.000 1.139 584 T CB -1.242 67.400 68.868 -0.378 0.000 0.871 584 T HN 0.427 nan 8.240 nan 0.000 0.454 585 S N 0.697 116.254 115.700 -0.239 0.000 2.382 585 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 585 S C 1.897 176.400 174.600 -0.161 0.000 1.027 585 S CA 0.862 58.966 58.200 -0.160 0.000 0.991 585 S CB -1.141 62.022 63.200 -0.061 0.000 0.823 585 S HN 0.597 nan 8.310 nan 0.000 0.469 586 Y N 2.862 123.004 120.300 -0.263 0.000 2.145 586 Y HA -0.108 4.442 4.550 -0.000 0.000 0.286 586 Y C 2.332 178.001 175.900 -0.386 0.000 1.145 586 Y CA 1.463 59.436 58.100 -0.211 0.000 1.148 586 Y CB -0.652 37.771 38.460 -0.063 0.000 0.981 586 Y HN 0.124 nan 8.280 nan 0.000 0.507 587 V N 0.737 120.262 119.914 -0.648 0.000 2.343 587 V HA -0.359 3.761 4.120 -0.000 0.000 0.247 587 V C 2.259 177.936 176.094 -0.696 0.000 1.051 587 V CA 2.311 64.046 62.300 -0.942 0.000 1.036 587 V CB -0.852 30.406 31.823 -0.941 0.000 0.654 587 V HN 0.462 nan 8.190 nan 0.000 0.451 588 Q N -0.248 119.257 119.800 -0.491 0.000 2.061 588 Q HA -0.279 4.060 4.340 -0.000 0.000 0.204 588 Q C 2.415 178.227 176.000 -0.315 0.000 0.984 588 Q CA 2.053 57.646 55.803 -0.351 0.000 0.846 588 Q CB -0.245 28.332 28.738 -0.267 0.000 0.902 588 Q HN 0.752 nan 8.270 nan 0.000 0.421 589 E N 0.543 120.557 120.200 -0.311 0.000 2.077 589 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 589 E C 1.607 178.036 176.600 -0.286 0.000 0.989 589 E CA 0.925 57.175 56.400 -0.249 0.000 0.800 589 E CB 0.254 29.835 29.700 -0.199 0.000 0.746 589 E HN 0.057 nan 8.360 nan 0.000 0.452 590 K N -0.178 119.957 120.400 -0.441 0.000 2.296 590 K HA -0.025 4.295 4.320 -0.000 0.000 0.200 590 K C 2.144 178.601 176.600 -0.238 0.000 1.048 590 K CA 1.424 57.496 56.287 -0.358 0.000 0.966 590 K CB -0.004 32.213 32.500 -0.472 0.000 0.754 590 K HN 0.332 nan 8.250 nan 0.000 0.466 591 T N -1.556 112.814 114.554 -0.307 0.000 3.057 591 T HA 0.258 4.608 4.350 -0.000 0.000 0.254 591 T C 0.980 175.579 174.700 -0.168 0.000 1.094 591 T CA -0.044 61.925 62.100 -0.219 0.000 1.088 591 T CB 0.008 68.710 68.868 -0.278 0.000 0.934 591 T HN 0.057 nan 8.240 nan 0.000 0.497 592 A N 1.043 123.761 122.820 -0.170 0.000 2.567 592 A HA 0.489 4.809 4.320 -0.000 0.000 0.240 592 A C 1.771 179.299 177.584 -0.094 0.000 1.053 592 A CA 0.333 52.293 52.037 -0.128 0.000 0.755 592 A CB -1.195 17.733 19.000 -0.120 0.000 0.978 592 A HN 1.489 nan 8.150 nan 0.000 0.507 593 G N 1.866 110.619 108.800 -0.078 0.000 2.184 593 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.264 593 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.264 593 G C 0.262 175.131 174.900 -0.053 0.000 0.975 593 G CA 0.915 45.981 45.100 -0.057 0.000 0.642 593 G HN 0.856 nan 8.290 nan 0.000 0.536 594 K N 0.597 120.957 120.400 -0.067 0.000 2.118 594 K HA 0.497 4.817 4.320 -0.000 0.000 0.254 594 K C -2.512 174.049 176.600 -0.065 0.000 0.961 594 K CA -1.951 54.300 56.287 -0.058 0.000 0.876 594 K CB 1.320 33.784 32.500 -0.060 0.000 1.077 594 K HN -0.042 nan 8.250 nan 0.000 0.440 595 P HA 0.054 nan 4.420 nan 0.000 0.267 595 P C -0.467 176.775 177.300 -0.097 0.000 1.200 595 P CA 0.090 63.162 63.100 -0.046 0.000 0.772 595 P CB 0.319 32.007 31.700 -0.020 0.000 0.855 596 I N 2.656 123.149 120.570 -0.129 0.000 2.471 596 I HA 0.073 4.243 4.170 -0.000 0.000 0.286 596 I C 0.458 176.372 176.117 -0.339 0.000 1.079 596 I CA -0.458 60.649 61.300 -0.322 0.000 1.398 596 I CB 0.325 38.005 38.000 -0.533 0.000 1.403 596 I HN 0.182 nan 8.210 nan 0.000 0.530 597 L N 8.605 129.612 121.223 -0.360 0.000 2.259 597 L HA 0.452 4.792 4.340 -0.000 0.000 0.288 597 L C -0.596 176.090 176.870 -0.305 0.000 1.051 597 L CA 0.284 54.961 54.840 -0.272 0.000 0.824 597 L CB -0.169 41.688 42.059 -0.338 0.000 1.206 597 L HN 0.246 nan 8.230 nan 0.000 0.429 598 F N 0.000 119.984 119.950 0.057 0.000 2.286 598 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 598 F CA 0.000 58.092 58.000 0.153 0.000 1.383 598 F CB 0.000 39.077 39.000 0.129 0.000 1.145 598 F HN 0.000 nan 8.300 nan 0.000 0.574