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 3foe_1_D DATA FIRST_RESID 417 DATA SEQUENCE TPAQSKNPAK NELYLVEGDS AGGSAKQGRD RKFXXILPLR XXVINTAKAK DATA SEQUENCE MADILKNEEI NTMIYTIGAG VGXXXXXXXX XXXKIIIMTD ADTDGAHIQT DATA SEQUENCE LLLTFFYRYM RPLVEAGHVY IALPPLYKMS KGKGKKEEVA YAWTDGELEE DATA SEQUENCE LXXXXXKGAT LQRYKGLGEM XXDQLWETTM NPETRTLIRV TIEDLARAER DATA SEQUENCE RVNVLMGDKV EPRRKWIEDN 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 417 T HA 0.000 nan 4.350 nan 0.000 0.228 417 T C 0.000 174.700 174.700 -0.000 0.000 1.109 417 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 417 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 418 P HA 0.604 nan 4.420 nan 0.000 0.285 418 P C -0.552 176.749 177.300 0.001 0.000 1.282 418 P CA -0.035 63.065 63.100 0.001 0.000 0.778 418 P CB 0.283 31.984 31.700 0.001 0.000 1.222 419 A N -1.288 121.533 122.820 0.001 0.000 3.213 419 A HA 0.561 4.881 4.320 0.000 0.000 0.308 419 A C 0.527 178.111 177.584 0.001 0.000 1.177 419 A CA 0.737 52.775 52.037 0.001 0.000 1.010 419 A CB -1.228 17.773 19.000 0.002 0.000 1.092 419 A HN 0.782 nan 8.150 nan 0.000 0.583 420 Q N -1.024 118.777 119.800 0.001 0.000 0.666 420 Q HA 0.107 4.447 4.340 0.000 0.000 0.322 420 Q C 0.587 176.587 176.000 0.001 0.000 1.073 420 Q CA 1.790 57.594 55.803 0.001 0.000 0.400 420 Q CB -2.248 26.490 28.738 0.001 0.000 5.347 420 Q HN 2.595 nan 8.270 nan 0.000 0.362 421 S N -3.716 111.985 115.700 0.001 0.000 2.715 421 S HA 1.004 5.474 4.470 0.000 0.000 0.284 421 S C 0.248 174.849 174.600 0.001 0.000 1.216 421 S CA 0.886 59.087 58.200 0.001 0.000 0.970 421 S CB 0.198 63.398 63.200 0.001 0.000 1.273 421 S HN 2.688 nan 8.310 nan 0.000 0.509 422 K N -0.520 119.881 120.400 0.001 0.000 2.482 422 K HA 0.787 5.107 4.320 0.000 0.000 0.303 422 K C 0.097 176.698 176.600 0.001 0.000 2.010 422 K CA 0.460 56.748 56.287 0.001 0.000 1.065 422 K CB -1.255 31.246 32.500 0.001 0.000 3.203 422 K HN 2.004 nan 8.250 nan 0.000 0.903 423 N N 1.851 120.552 118.700 0.001 0.000 2.321 423 N HA 0.578 5.318 4.740 0.000 0.000 0.299 423 N C -2.459 173.052 175.510 0.002 0.000 1.048 423 N CA -1.124 51.927 53.050 0.001 0.000 0.836 423 N CB 1.396 39.884 38.487 0.001 0.000 1.269 423 N HN 0.309 nan 8.380 nan 0.000 0.486 424 P HA 0.155 nan 4.420 nan 0.000 0.269 424 P C 1.075 178.376 177.300 0.002 0.000 1.376 424 P CA 0.554 63.655 63.100 0.002 0.000 0.775 424 P CB 0.000 31.701 31.700 0.002 0.000 1.345 425 A N 0.964 123.785 122.820 0.002 0.000 1.832 425 A HA -0.056 4.264 4.320 0.000 0.000 0.214 425 A C 2.086 179.671 177.584 0.003 0.000 1.200 425 A CA 2.173 54.211 52.037 0.002 0.000 0.610 425 A CB -1.052 17.949 19.000 0.002 0.000 0.842 425 A HN 0.256 nan 8.150 nan 0.000 0.444 426 K N -1.050 119.352 120.400 0.003 0.000 2.498 426 K HA 0.509 4.829 4.320 0.000 0.000 0.207 426 K C 0.904 177.506 176.600 0.004 0.000 1.033 426 K CA 1.654 57.943 56.287 0.004 0.000 1.138 426 K CB -1.838 30.664 32.500 0.003 0.000 0.860 426 K HN 1.726 nan 8.250 nan 0.000 0.490 427 N N -0.646 118.056 118.700 0.004 0.000 2.869 427 N HA -0.041 4.699 4.740 0.000 0.000 0.185 427 N C 1.196 176.709 175.510 0.005 0.000 0.446 427 N CA 3.383 56.436 53.050 0.005 0.000 1.773 427 N CB -1.984 36.506 38.487 0.006 0.000 1.411 427 N HN 2.384 nan 8.380 nan 0.000 0.389 428 E N -2.632 117.572 120.200 0.006 0.000 7.068 428 E HA 0.572 4.922 4.350 0.000 0.000 0.216 428 E C 0.503 177.106 176.600 0.006 0.000 1.080 428 E CA 1.424 57.827 56.400 0.006 0.000 1.549 428 E CB -2.692 27.011 29.700 0.005 0.000 0.929 428 E HN 2.687 nan 8.360 nan 0.000 0.281 429 L N -0.355 120.872 121.223 0.007 0.000 2.595 429 L HA 0.869 5.209 4.340 0.000 0.000 0.259 429 L C 0.354 177.229 176.870 0.008 0.000 1.033 429 L CA 0.143 54.987 54.840 0.007 0.000 0.901 429 L CB -0.115 41.948 42.059 0.007 0.000 1.151 429 L HN 2.155 nan 8.230 nan 0.000 0.453 430 Y N 0.718 121.022 120.300 0.007 0.000 2.309 430 Y HA 0.849 5.399 4.550 0.000 0.000 0.327 430 Y C 0.454 176.358 175.900 0.008 0.000 1.172 430 Y CA -0.485 57.620 58.100 0.008 0.000 1.280 430 Y CB 0.867 39.330 38.460 0.006 0.000 1.234 430 Y HN 2.277 nan 8.280 nan 0.000 0.512 431 L N 2.903 124.132 121.223 0.009 0.000 2.305 431 L HA 0.933 5.273 4.340 0.000 0.000 0.284 431 L C 0.018 176.893 176.870 0.008 0.000 1.013 431 L CA -0.917 53.929 54.840 0.009 0.000 0.819 431 L CB 0.151 42.217 42.059 0.012 0.000 1.227 431 L HN 1.874 nan 8.230 nan 0.000 0.417 432 V N 1.377 121.295 119.914 0.007 0.000 3.093 432 V HA 0.936 5.056 4.120 0.000 0.000 0.320 432 V C 0.458 176.555 176.094 0.006 0.000 1.093 432 V CA -0.408 61.895 62.300 0.006 0.000 1.016 432 V CB 1.381 33.206 31.823 0.005 0.000 1.096 432 V HN 1.418 nan 8.190 nan 0.000 0.452 433 E N 1.612 121.815 120.200 0.005 0.000 2.167 433 E HA 0.622 4.972 4.350 0.000 0.000 0.284 433 E C 0.610 177.212 176.600 0.004 0.000 1.016 433 E CA 0.026 56.429 56.400 0.005 0.000 0.817 433 E CB 0.549 30.252 29.700 0.005 0.000 1.080 433 E HN 2.762 nan 8.360 nan 0.000 0.397 434 G N 0.957 109.759 108.800 0.004 0.000 2.825 434 G HA2 0.117 4.078 3.960 0.000 0.000 0.686 434 G HA3 0.117 4.078 3.960 0.000 0.000 0.686 434 G C 0.777 175.679 174.900 0.003 0.000 1.362 434 G CA 0.546 45.647 45.100 0.003 0.000 0.975 434 G HN 1.428 nan 8.290 nan 0.000 0.594 435 D N 0.279 120.681 120.400 0.002 0.000 2.271 435 D HA 0.138 4.778 4.640 0.000 0.000 0.207 435 D C 2.823 179.124 176.300 0.002 0.000 0.983 435 D CA 3.154 57.155 54.000 0.002 0.000 0.878 435 D CB -0.406 40.395 40.800 0.001 0.000 0.920 435 D HN 1.742 nan 8.370 nan 0.000 0.479 436 S N 0.038 115.739 115.700 0.002 0.000 2.345 436 S HA 0.310 4.780 4.470 0.000 0.000 0.219 436 S C 2.597 177.199 174.600 0.002 0.000 1.031 436 S CA 2.170 60.371 58.200 0.002 0.000 0.984 436 S CB -0.572 62.629 63.200 0.002 0.000 0.874 436 S HN 0.959 nan 8.310 nan 0.000 0.451 437 A N 1.200 124.021 122.820 0.002 0.000 1.841 437 A HA 0.163 4.483 4.320 0.000 0.000 0.216 437 A C 2.577 180.163 177.584 0.003 0.000 1.199 437 A CA 2.157 54.196 52.037 0.003 0.000 0.621 437 A CB -1.557 17.445 19.000 0.003 0.000 0.835 437 A HN 0.877 nan 8.150 nan 0.000 0.445 438 G N -1.149 107.653 108.800 0.003 0.000 2.499 438 G HA2 0.017 3.978 3.960 0.000 0.000 0.221 438 G HA3 0.017 3.978 3.960 0.000 0.000 0.221 438 G C 1.363 176.264 174.900 0.002 0.000 1.109 438 G CA 1.395 46.497 45.100 0.003 0.000 0.749 438 G HN 0.788 nan 8.290 nan 0.000 0.568 439 G N 0.600 109.401 108.800 0.002 0.000 2.395 439 G HA2 0.116 4.076 3.960 0.000 0.000 0.214 439 G HA3 0.116 4.076 3.960 0.000 0.000 0.214 439 G C 2.158 177.059 174.900 0.002 0.000 1.177 439 G CA 1.530 46.631 45.100 0.002 0.000 0.794 439 G HN 0.609 nan 8.290 nan 0.000 0.532 440 S N 1.078 116.779 115.700 0.002 0.000 2.419 440 S HA 0.291 4.761 4.470 0.000 0.000 0.233 440 S C 2.415 177.016 174.600 0.002 0.000 1.016 440 S CA 1.835 60.036 58.200 0.002 0.000 0.974 440 S CB -0.310 62.891 63.200 0.002 0.000 0.786 440 S HN 0.624 nan 8.310 nan 0.000 0.492 441 A N 0.961 123.783 122.820 0.002 0.000 1.872 441 A HA 0.250 4.570 4.320 0.000 0.000 0.214 441 A C 2.492 180.077 177.584 0.002 0.000 1.187 441 A CA 2.288 54.327 52.037 0.002 0.000 0.614 441 A CB -1.034 17.967 19.000 0.003 0.000 0.826 441 A HN 0.664 nan 8.150 nan 0.000 0.442 442 K N -1.447 118.954 120.400 0.002 0.000 2.057 442 K HA -0.025 4.295 4.320 0.000 0.000 0.206 442 K C 2.331 178.931 176.600 0.002 0.000 1.050 442 K CA 2.201 58.489 56.287 0.002 0.000 0.935 442 K CB -1.554 30.947 32.500 0.002 0.000 0.715 442 K HN 0.810 nan 8.250 nan 0.000 0.439 443 Q N -0.172 119.629 119.800 0.001 0.000 2.331 443 Q HA 0.222 4.562 4.340 0.000 0.000 0.203 443 Q C 2.243 178.244 176.000 0.001 0.000 0.944 443 Q CA 1.195 56.999 55.803 0.001 0.000 0.892 443 Q CB -0.339 28.399 28.738 0.001 0.000 0.983 443 Q HN 0.753 nan 8.270 nan 0.000 0.482 444 G N -0.754 108.047 108.800 0.002 0.000 3.337 444 G HA2 0.337 4.297 3.960 0.000 0.000 0.246 444 G HA3 0.337 4.297 3.960 0.000 0.000 0.246 444 G C 1.020 175.921 174.900 0.002 0.000 1.131 444 G CA 0.389 45.490 45.100 0.002 0.000 0.773 444 G HN 0.750 nan 8.290 nan 0.000 0.544 445 R N 0.587 121.088 120.500 0.002 0.000 4.647 445 R HA 0.291 4.631 4.340 0.000 0.000 0.160 445 R C 1.003 177.304 176.300 0.002 0.000 2.111 445 R CA 1.031 57.132 56.100 0.002 0.000 1.600 445 R CB -2.078 28.223 30.300 0.002 0.000 1.317 445 R HN 0.516 nan 8.270 nan 0.000 0.797 446 D N -0.361 120.040 120.400 0.002 0.000 2.389 446 D HA 0.282 4.922 4.640 0.000 0.000 0.250 446 D C 1.044 177.345 176.300 0.002 0.000 1.136 446 D CA 1.025 55.026 54.000 0.002 0.000 0.945 446 D CB -0.472 40.329 40.800 0.002 0.000 0.890 446 D HN 1.127 nan 8.370 nan 0.000 0.525 447 R N -1.498 119.003 120.500 0.002 0.000 2.812 447 R HA 0.600 4.940 4.340 0.000 0.000 0.179 447 R C -0.124 176.178 176.300 0.003 0.000 1.407 447 R CA 0.229 56.330 56.100 0.002 0.000 1.031 447 R CB -1.166 29.136 30.300 0.003 0.000 1.491 447 R HN 0.995 nan 8.270 nan 0.000 0.619 448 K N 0.118 120.519 120.400 0.002 0.000 2.646 448 K HA 0.794 5.114 4.320 0.000 0.000 0.210 448 K C 0.129 176.730 176.600 0.002 0.000 1.020 448 K CA 0.024 56.312 56.287 0.003 0.000 1.040 448 K CB -0.184 32.318 32.500 0.002 0.000 1.253 448 K HN 1.600 nan 8.250 nan 0.000 0.532 453 L N 2.583 123.808 121.223 0.004 0.000 2.661 453 L HA 0.956 5.296 4.340 0.000 0.000 0.263 453 L C -3.083 173.789 176.870 0.004 0.000 0.956 453 L CA -1.787 53.055 54.840 0.003 0.000 0.918 453 L CB 1.053 43.114 42.059 0.004 0.000 1.280 453 L HN 0.836 nan 8.230 nan 0.000 0.416 454 P HA 0.497 nan 4.420 nan 0.000 0.264 454 P C -0.047 177.256 177.300 0.004 0.000 1.179 454 P CA 0.669 63.770 63.100 0.003 0.000 0.763 454 P CB 0.678 32.379 31.700 0.002 0.000 0.806 455 L N 1.202 122.428 121.223 0.005 0.000 2.376 455 L HA 0.820 5.160 4.340 0.000 0.000 0.275 455 L C 0.700 177.573 176.870 0.005 0.000 0.987 455 L CA -1.069 53.775 54.840 0.005 0.000 0.828 455 L CB 0.423 42.487 42.059 0.008 0.000 1.249 455 L HN 0.561 nan 8.230 nan 0.000 0.409 460 I N 1.998 122.583 120.570 0.024 0.000 3.004 460 I HA 0.671 4.841 4.170 0.000 0.000 0.287 460 I C 1.055 177.199 176.117 0.045 0.000 1.144 460 I CA 0.086 61.403 61.300 0.029 0.000 1.353 460 I CB 0.428 38.443 38.000 0.025 0.000 1.417 460 I HN 1.859 nan 8.210 nan 0.000 0.602 461 N N 2.664 121.391 118.700 0.045 0.000 3.091 461 N HA 0.368 5.108 4.740 0.000 0.000 0.301 461 N C 1.192 176.750 175.510 0.080 0.000 1.325 461 N CA 1.082 54.163 53.050 0.052 0.000 1.143 461 N CB -1.052 37.456 38.487 0.034 0.000 1.450 461 N HN 1.749 nan 8.380 nan 0.000 0.542 462 T N -2.403 112.225 114.554 0.123 0.000 8.522 462 T HA -0.416 3.934 4.350 0.000 0.000 0.276 462 T C 1.566 176.374 174.700 0.180 0.000 1.619 462 T CA 1.865 64.101 62.100 0.226 0.000 1.664 462 T CB -1.492 67.549 68.868 0.288 0.000 1.951 462 T HN 1.802 nan 8.240 nan 0.000 0.595 463 A N 3.065 125.957 122.820 0.120 0.000 3.017 463 A HA 0.551 4.871 4.320 0.000 0.000 0.283 463 A C 1.357 178.976 177.584 0.057 0.000 1.892 463 A CA 1.369 53.450 52.037 0.074 0.000 1.469 463 A CB -1.358 17.664 19.000 0.038 0.000 0.999 463 A HN 1.604 nan 8.150 nan 0.000 0.605 464 K N -0.858 119.579 120.400 0.062 0.000 2.570 464 K HA 0.679 4.999 4.320 0.000 0.000 0.201 464 K C 0.295 176.919 176.600 0.039 0.000 1.730 464 K CA 1.338 57.651 56.287 0.043 0.000 1.034 464 K CB -0.369 32.154 32.500 0.038 0.000 1.471 464 K HN 2.096 nan 8.250 nan 0.000 0.608 465 A N -0.544 122.305 122.820 0.049 0.000 2.594 465 A HA 0.771 5.091 4.320 0.000 0.000 0.307 465 A C -0.481 177.131 177.584 0.046 0.000 1.203 465 A CA 0.148 52.208 52.037 0.038 0.000 0.644 465 A CB -0.198 18.819 19.000 0.029 0.000 1.349 465 A HN 1.006 nan 8.150 nan 0.000 0.510 466 K N -1.403 119.017 120.400 0.033 0.000 2.326 466 K HA 0.575 4.895 4.320 0.000 0.000 0.275 466 K C 1.261 177.881 176.600 0.033 0.000 1.018 466 K CA 0.688 56.995 56.287 0.033 0.000 0.962 466 K CB -0.570 31.942 32.500 0.019 0.000 0.953 466 K HN 2.177 nan 8.250 nan 0.000 0.475 467 M N 1.378 121.004 119.600 0.045 0.000 2.195 467 M HA 0.052 4.532 4.480 0.000 0.000 0.260 467 M C 2.555 178.843 176.300 -0.021 0.000 1.066 467 M CA 3.077 58.393 55.300 0.025 0.000 1.089 467 M CB -1.748 30.884 32.600 0.054 0.000 1.377 467 M HN 1.310 nan 8.290 nan 0.000 0.411 468 A N 0.981 123.796 122.820 -0.007 0.000 1.873 468 A HA 0.064 4.384 4.320 0.000 0.000 0.215 468 A C 2.160 179.732 177.584 -0.020 0.000 1.186 468 A CA 2.568 54.596 52.037 -0.016 0.000 0.616 468 A CB -1.828 17.168 19.000 -0.006 0.000 0.823 468 A HN 0.881 nan 8.150 nan 0.000 0.442 469 D N -0.466 119.929 120.400 -0.009 0.000 2.154 469 D HA -0.102 4.538 4.640 0.000 0.000 0.190 469 D C 2.084 178.370 176.300 -0.023 0.000 1.003 469 D CA 3.723 57.718 54.000 -0.009 0.000 0.849 469 D CB -1.253 39.549 40.800 0.004 0.000 0.942 469 D HN 1.001 nan 8.370 nan 0.000 0.446 470 I N 0.280 120.828 120.570 -0.036 0.000 2.226 470 I HA 0.313 4.483 4.170 0.000 0.000 0.245 470 I C 3.318 179.380 176.117 -0.092 0.000 1.100 470 I CA 2.687 63.946 61.300 -0.070 0.000 1.374 470 I CB -1.587 36.338 38.000 -0.125 0.000 1.057 470 I HN 0.863 nan 8.210 nan 0.000 0.413 471 L N 0.335 121.502 121.223 -0.094 0.000 2.362 471 L HA 0.231 4.571 4.340 0.000 0.000 0.219 471 L C 2.774 179.613 176.870 -0.053 0.000 1.134 471 L CA 2.388 57.178 54.840 -0.083 0.000 0.807 471 L CB -2.434 39.580 42.059 -0.075 0.000 0.927 471 L HN 0.814 nan 8.230 nan 0.000 0.447 472 K N 0.216 120.592 120.400 -0.040 0.000 2.487 472 K HA 0.290 4.610 4.320 0.000 0.000 0.192 472 K C 0.915 177.500 176.600 -0.024 0.000 1.027 472 K CA 0.751 57.022 56.287 -0.027 0.000 1.054 472 K CB -1.973 30.516 32.500 -0.019 0.000 0.824 472 K HN 1.088 nan 8.250 nan 0.000 0.510 473 N N 2.073 120.755 118.700 -0.030 0.000 2.420 473 N HA 0.185 4.925 4.740 0.000 0.000 0.249 473 N C 0.818 176.314 175.510 -0.023 0.000 1.033 473 N CA -0.271 52.765 53.050 -0.023 0.000 0.944 473 N CB 0.258 38.731 38.487 -0.023 0.000 1.113 473 N HN 0.378 nan 8.380 nan 0.000 0.502 474 E N 0.407 120.598 120.200 -0.016 0.000 2.187 474 E HA -0.217 4.133 4.350 0.000 0.000 0.199 474 E C 0.883 177.475 176.600 -0.014 0.000 1.004 474 E CA 1.227 57.619 56.400 -0.014 0.000 0.813 474 E CB 0.220 29.914 29.700 -0.009 0.000 0.736 474 E HN 0.765 nan 8.360 nan 0.000 0.468 475 E N 0.296 120.489 120.200 -0.011 0.000 2.006 475 E HA -0.150 4.200 4.350 0.000 0.000 0.192 475 E C 2.556 179.149 176.600 -0.012 0.000 0.993 475 E CA 1.137 57.533 56.400 -0.007 0.000 0.808 475 E CB -0.908 28.791 29.700 -0.002 0.000 0.764 475 E HN 0.359 nan 8.360 nan 0.000 0.449 476 I N 2.039 122.596 120.570 -0.021 0.000 2.118 476 I HA -0.395 3.775 4.170 0.000 0.000 0.241 476 I C 2.434 178.524 176.117 -0.045 0.000 1.070 476 I CA 3.363 64.640 61.300 -0.038 0.000 1.327 476 I CB -2.367 35.590 38.000 -0.073 0.000 1.034 476 I HN 0.373 nan 8.210 nan 0.000 0.405 477 N N 0.398 119.071 118.700 -0.045 0.000 2.043 477 N HA -0.226 4.514 4.740 0.000 0.000 0.193 477 N C 2.379 177.872 175.510 -0.027 0.000 1.037 477 N CA 4.211 57.237 53.050 -0.041 0.000 0.851 477 N CB -1.768 36.697 38.487 -0.036 0.000 1.027 477 N HN 1.086 nan 8.380 nan 0.000 0.422 478 T N -0.625 113.918 114.554 -0.019 0.000 2.592 478 T HA -0.043 4.307 4.350 0.000 0.000 0.267 478 T C 2.609 177.303 174.700 -0.010 0.000 1.060 478 T CA 4.220 66.313 62.100 -0.012 0.000 1.167 478 T CB -1.117 67.746 68.868 -0.008 0.000 0.863 478 T HN 0.980 nan 8.240 nan 0.000 0.431 479 M N 1.025 120.620 119.600 -0.009 0.000 2.195 479 M HA 0.273 4.753 4.480 0.000 0.000 0.260 479 M C 2.874 179.171 176.300 -0.005 0.000 1.066 479 M CA 2.803 58.102 55.300 -0.003 0.000 1.089 479 M CB -2.090 30.512 32.600 0.004 0.000 1.377 479 M HN 0.957 nan 8.290 nan 0.000 0.411 480 I N -1.233 119.327 120.570 -0.016 0.000 2.500 480 I HA 0.221 4.391 4.170 0.000 0.000 0.252 480 I C 2.604 178.712 176.117 -0.014 0.000 1.142 480 I CA 2.376 63.665 61.300 -0.019 0.000 1.451 480 I CB -2.414 35.563 38.000 -0.038 0.000 1.093 480 I HN 0.876 nan 8.210 nan 0.000 0.430 481 Y N 0.779 121.071 120.300 -0.014 0.000 2.060 481 Y HA 0.186 4.736 4.550 0.000 0.000 0.276 481 Y C 2.136 178.032 175.900 -0.006 0.000 1.127 481 Y CA 1.740 59.834 58.100 -0.010 0.000 1.104 481 Y CB -1.439 37.015 38.460 -0.010 0.000 0.983 481 Y HN 0.757 nan 8.280 nan 0.000 0.483 482 T N 1.890 116.441 114.554 -0.004 0.000 2.908 482 T HA 0.418 4.768 4.350 0.000 0.000 0.301 482 T C 0.199 174.899 174.700 0.000 0.000 1.019 482 T CA 0.500 62.600 62.100 -0.001 0.000 1.152 482 T CB -0.992 67.877 68.868 0.000 0.000 0.966 482 T HN 1.086 nan 8.240 nan 0.000 0.540 483 I N 2.093 122.663 120.570 0.001 0.000 8.555 483 I HA -0.200 3.970 4.170 0.000 0.000 0.126 483 I C 1.366 177.484 176.117 0.001 0.000 1.837 483 I CA 0.597 61.899 61.300 0.002 0.000 2.075 483 I CB -1.693 36.310 38.000 0.005 0.000 3.814 483 I HN 0.929 nan 8.210 nan 0.000 0.181 484 G N 4.812 113.612 108.800 0.001 0.000 2.616 484 G HA2 0.150 4.110 3.960 0.000 0.000 0.215 484 G HA3 0.150 4.110 3.960 0.000 0.000 0.215 484 G C 1.316 176.216 174.900 0.000 0.000 1.284 484 G CA 2.503 47.603 45.100 -0.001 0.000 0.823 484 G HN 1.876 nan 8.290 nan 0.000 0.569 485 A N -1.198 121.623 122.820 0.002 0.000 1.280 485 A HA 0.083 4.403 4.320 0.000 0.000 0.322 485 A C 2.476 180.062 177.584 0.004 0.000 1.411 485 A CA 3.075 55.114 52.037 0.004 0.000 1.093 485 A CB -1.681 17.323 19.000 0.008 0.000 1.471 485 A HN 2.690 nan 8.150 nan 0.000 0.723 486 G N -3.682 105.120 108.800 0.004 0.000 2.855 486 G HA2 0.295 4.255 3.960 0.000 0.000 0.352 486 G HA3 0.295 4.255 3.960 0.000 0.000 0.352 486 G C 1.188 176.097 174.900 0.014 0.000 1.415 486 G CA 1.714 46.816 45.100 0.002 0.000 0.871 486 G HN 2.230 nan 8.290 nan 0.000 0.543 487 V N 0.345 120.269 119.914 0.017 0.000 3.383 487 V HA 0.471 4.591 4.120 0.000 0.000 0.272 487 V C 1.829 177.943 176.094 0.033 0.000 1.181 487 V CA 2.899 65.227 62.300 0.046 0.000 1.171 487 V CB -0.784 31.074 31.823 0.058 0.000 0.800 487 V HN 1.967 nan 8.190 nan 0.000 0.515 501 I N 2.813 123.390 120.570 0.012 0.000 2.204 501 I HA 0.650 4.820 4.170 0.000 0.000 0.291 501 I C 0.611 176.737 176.117 0.015 0.000 1.153 501 I CA -0.895 60.413 61.300 0.013 0.000 1.546 501 I CB -1.459 36.550 38.000 0.016 0.000 1.490 501 I HN 0.733 nan 8.210 nan 0.000 0.697 502 I N 1.449 122.027 120.570 0.012 0.000 2.662 502 I HA 0.701 4.871 4.170 0.000 0.000 0.291 502 I C 0.046 176.170 176.117 0.012 0.000 1.046 502 I CA -0.540 60.767 61.300 0.012 0.000 1.361 502 I CB 1.347 39.353 38.000 0.010 0.000 1.429 502 I HN 0.546 nan 8.210 nan 0.000 0.558 503 I N 5.208 125.786 120.570 0.013 0.000 2.439 503 I HA 0.607 4.777 4.170 0.000 0.000 0.283 503 I C -0.152 175.971 176.117 0.010 0.000 1.023 503 I CA -0.687 60.620 61.300 0.013 0.000 1.100 503 I CB 1.335 39.344 38.000 0.016 0.000 1.238 503 I HN 0.845 nan 8.210 nan 0.000 0.445 504 M N 5.980 125.585 119.600 0.008 0.000 2.108 504 M HA 0.749 5.229 4.480 0.000 0.000 0.354 504 M C 0.368 176.672 176.300 0.006 0.000 1.229 504 M CA 0.451 55.755 55.300 0.007 0.000 1.081 504 M CB -0.468 32.135 32.600 0.006 0.000 1.606 504 M HN 0.912 nan 8.290 nan 0.000 0.467 505 T N 0.673 115.231 114.554 0.006 0.000 2.983 505 T HA 0.811 5.161 4.350 0.000 0.000 0.225 505 T C 0.874 175.577 174.700 0.004 0.000 0.929 505 T CA 1.786 63.889 62.100 0.005 0.000 1.413 505 T CB -0.282 68.588 68.868 0.005 0.000 2.852 505 T HN 1.082 nan 8.240 nan 0.000 0.430 506 D N -2.484 117.918 120.400 0.003 0.000 2.614 506 D HA 0.654 5.294 4.640 0.000 0.000 0.129 506 D C 1.108 177.409 176.300 0.002 0.000 1.441 506 D CA 1.703 55.705 54.000 0.002 0.000 1.519 506 D CB -0.341 40.460 40.800 0.002 0.000 1.929 506 D HN 1.520 nan 8.370 nan 0.000 0.204 507 A N -1.325 121.496 122.820 0.001 0.000 2.510 507 A HA 0.426 4.746 4.320 0.000 0.000 0.189 507 A C 1.075 178.660 177.584 0.000 0.000 2.148 507 A CA 1.594 53.631 52.037 0.001 0.000 1.512 507 A CB -1.078 17.922 19.000 0.001 0.000 1.217 507 A HN 1.727 nan 8.150 nan 0.000 0.371 508 D N 1.092 121.492 120.400 0.001 0.000 4.368 508 D HA 0.366 5.006 4.640 0.000 0.000 0.202 508 D C 1.422 177.722 176.300 0.000 0.000 1.209 508 D CA 1.705 55.705 54.000 0.001 0.000 0.766 508 D CB -1.335 39.465 40.800 0.001 0.000 1.226 508 D HN 1.732 nan 8.370 nan 0.000 0.663 509 T N -0.200 114.354 114.554 -0.000 0.000 2.718 509 T HA -0.145 4.205 4.350 0.000 0.000 0.266 509 T C 2.107 176.807 174.700 -0.000 0.000 1.033 509 T CA 3.374 65.474 62.100 -0.001 0.000 1.151 509 T CB -1.169 67.698 68.868 -0.001 0.000 0.853 509 T HN 1.063 nan 8.240 nan 0.000 0.466 510 D N 0.355 120.755 120.400 0.000 0.000 2.178 510 D HA 0.190 4.830 4.640 0.000 0.000 0.201 510 D C 2.532 178.833 176.300 0.002 0.000 0.980 510 D CA 1.514 55.515 54.000 0.001 0.000 0.842 510 D CB -1.144 39.657 40.800 0.001 0.000 0.948 510 D HN 0.663 nan 8.370 nan 0.000 0.472 511 G N -0.185 108.616 108.800 0.002 0.000 2.443 511 G HA2 0.176 4.136 3.960 0.000 0.000 0.219 511 G HA3 0.176 4.136 3.960 0.000 0.000 0.219 511 G C 1.856 176.758 174.900 0.002 0.000 1.131 511 G CA 1.632 46.733 45.100 0.002 0.000 0.775 511 G HN 0.794 nan 8.290 nan 0.000 0.547 512 A N 0.332 123.152 122.820 0.001 0.000 1.848 512 A HA -0.192 4.128 4.320 0.000 0.000 0.211 512 A C 2.010 179.595 177.584 0.001 0.000 1.225 512 A CA 2.152 54.189 52.037 -0.000 0.000 0.637 512 A CB -1.623 17.376 19.000 -0.002 0.000 0.867 512 A HN 0.481 nan 8.150 nan 0.000 0.463 513 H N -1.784 117.286 119.070 0.000 0.000 2.506 513 H HA -0.283 4.273 4.556 0.000 0.000 0.286 513 H C 1.963 177.294 175.328 0.005 0.000 1.124 513 H CA 2.749 58.798 56.048 0.002 0.000 1.120 513 H CB -1.062 28.701 29.762 0.002 0.000 1.332 513 H HN 0.745 nan 8.280 nan 0.000 0.516 514 I N -0.836 119.738 120.570 0.006 0.000 3.228 514 I HA 0.286 4.456 4.170 0.000 0.000 0.279 514 I C 2.497 178.620 176.117 0.010 0.000 1.221 514 I CA 1.599 62.904 61.300 0.009 0.000 1.458 514 I CB -1.885 36.120 38.000 0.008 0.000 1.105 514 I HN 0.760 nan 8.210 nan 0.000 0.445 515 Q N -0.164 119.640 119.800 0.007 0.000 2.083 515 Q HA -0.193 4.147 4.340 0.000 0.000 0.198 515 Q C 2.279 178.284 176.000 0.008 0.000 0.969 515 Q CA 2.043 57.851 55.803 0.008 0.000 0.838 515 Q CB -1.695 27.045 28.738 0.004 0.000 0.900 515 Q HN 0.715 nan 8.270 nan 0.000 0.436 516 T N 0.693 115.249 114.554 0.003 0.000 2.652 516 T HA -0.109 4.241 4.350 0.000 0.000 0.267 516 T C 2.347 177.051 174.700 0.007 0.000 1.039 516 T CA 2.891 64.990 62.100 -0.002 0.000 1.153 516 T CB -0.940 67.925 68.868 -0.006 0.000 0.863 516 T HN 0.767 nan 8.240 nan 0.000 0.428 517 L N 1.702 122.934 121.223 0.016 0.000 2.027 517 L HA 0.288 4.628 4.340 0.000 0.000 0.206 517 L C 3.324 180.221 176.870 0.046 0.000 1.074 517 L CA 2.348 57.207 54.840 0.031 0.000 0.745 517 L CB -2.232 39.846 42.059 0.032 0.000 0.898 517 L HN 0.512 nan 8.230 nan 0.000 0.433 518 L N -0.608 120.638 121.223 0.038 0.000 1.991 518 L HA -0.073 4.267 4.340 0.000 0.000 0.221 518 L C 3.176 180.081 176.870 0.059 0.000 1.079 518 L CA 4.548 59.415 54.840 0.045 0.000 0.778 518 L CB -2.067 40.012 42.059 0.032 0.000 0.893 518 L HN 1.269 nan 8.230 nan 0.000 0.437 519 L N -1.093 120.157 121.223 0.045 0.000 2.046 519 L HA 0.005 4.345 4.340 0.000 0.000 0.208 519 L C 2.995 179.912 176.870 0.078 0.000 1.077 519 L CA 3.871 58.742 54.840 0.051 0.000 0.747 519 L CB -2.324 39.747 42.059 0.021 0.000 0.896 519 L HN 0.853 nan 8.230 nan 0.000 0.432 520 T N -2.272 112.315 114.554 0.055 0.000 2.867 520 T HA 0.045 4.396 4.350 0.000 0.000 0.268 520 T C 2.172 176.962 174.700 0.151 0.000 1.057 520 T CA 2.767 64.911 62.100 0.073 0.000 1.136 520 T CB -0.840 68.046 68.868 0.029 0.000 0.874 520 T HN 1.236 nan 8.240 nan 0.000 0.466 521 F N -0.555 119.485 119.950 0.151 0.000 2.710 521 F HA 0.406 4.933 4.527 0.000 0.000 0.298 521 F C 2.324 178.251 175.800 0.212 0.000 1.137 521 F CA 0.316 58.447 58.000 0.219 0.000 1.444 521 F CB -0.904 38.188 39.000 0.153 0.000 1.111 521 F HN 0.374 nan 8.300 nan 0.000 0.580 522 F N -2.472 117.572 119.950 0.157 0.000 2.749 522 F HA 0.146 4.673 4.527 0.000 0.000 0.300 522 F C 1.703 177.588 175.800 0.142 0.000 1.103 522 F CA -0.240 57.839 58.000 0.132 0.000 1.342 522 F CB -1.062 37.995 39.000 0.096 0.000 1.098 522 F HN 0.537 nan 8.300 nan 0.000 0.586 523 Y N 0.817 121.123 120.300 0.010 0.000 2.382 523 Y HA 0.176 4.726 4.550 0.000 0.000 0.263 523 Y C 2.496 178.330 175.900 -0.111 0.000 1.103 523 Y CA 0.759 58.837 58.100 -0.037 0.000 1.223 523 Y CB -0.558 37.876 38.460 -0.043 0.000 1.124 523 Y HN -0.293 nan 8.280 nan 0.000 0.501 524 R N 0.138 120.624 120.500 -0.023 0.000 2.276 524 R HA -0.167 4.173 4.340 0.000 0.000 0.243 524 R C -0.826 174.962 176.300 -0.854 0.000 1.161 524 R CA 1.136 56.955 56.100 -0.468 0.000 1.007 524 R CB -0.974 29.024 30.300 -0.502 0.000 0.867 524 R HN 0.402 nan 8.270 nan 0.000 0.472 525 Y N -2.320 117.966 120.300 -0.024 0.000 2.524 525 Y HA 0.369 4.919 4.550 0.000 0.000 0.347 525 Y C 0.922 176.800 175.900 -0.036 0.000 1.005 525 Y CA -0.552 57.528 58.100 -0.034 0.000 1.025 525 Y CB 1.355 39.812 38.460 -0.006 0.000 1.275 525 Y HN -0.056 nan 8.280 nan 0.000 0.460 526 M N 0.803 120.464 119.600 0.101 0.000 2.297 526 M HA -0.266 4.214 4.480 0.000 0.000 0.200 526 M C 1.038 177.332 176.300 -0.009 0.000 0.414 526 M CA 1.644 56.970 55.300 0.043 0.000 0.449 526 M CB -2.734 29.904 32.600 0.063 0.000 1.436 526 M HN 0.871 nan 8.290 nan 0.000 0.912 527 R N 0.653 121.107 120.500 -0.076 0.000 2.097 527 R HA -0.068 4.272 4.340 0.000 0.000 0.236 527 R C -0.587 175.678 176.300 -0.060 0.000 1.135 527 R CA 2.997 59.016 56.100 -0.134 0.000 0.934 527 R CB -1.286 28.895 30.300 -0.199 0.000 0.846 527 R HN 0.599 nan 8.270 nan 0.000 0.431 528 P HA -0.129 nan 4.420 nan 0.000 0.215 528 P C 1.774 179.073 177.300 -0.002 0.000 1.153 528 P CA 2.312 65.401 63.100 -0.018 0.000 0.853 528 P CB -0.443 31.249 31.700 -0.014 0.000 0.788 529 L N -0.169 121.057 121.223 0.004 0.000 2.040 529 L HA -0.277 4.063 4.340 0.000 0.000 0.228 529 L C 2.702 179.585 176.870 0.020 0.000 1.092 529 L CA 3.873 58.722 54.840 0.015 0.000 0.805 529 L CB -2.391 39.682 42.059 0.024 0.000 0.905 529 L HN 0.111 nan 8.230 nan 0.000 0.443 530 V N -1.415 118.516 119.914 0.028 0.000 2.283 530 V HA -0.023 4.097 4.120 0.000 0.000 0.243 530 V C 2.743 178.855 176.094 0.030 0.000 1.039 530 V CA 3.835 66.158 62.300 0.038 0.000 1.016 530 V CB -1.493 30.370 31.823 0.066 0.000 0.650 530 V HN 0.880 nan 8.190 nan 0.000 0.449 531 E N 0.600 120.813 120.200 0.022 0.000 2.108 531 E HA -0.256 4.094 4.350 0.000 0.000 0.203 531 E C 2.431 179.039 176.600 0.012 0.000 1.022 531 E CA 3.273 59.683 56.400 0.016 0.000 0.823 531 E CB -1.279 28.419 29.700 -0.003 0.000 0.744 531 E HN 1.455 nan 8.360 nan 0.000 0.456 532 A N -0.801 122.024 122.820 0.009 0.000 1.869 532 A HA 0.225 4.545 4.320 0.000 0.000 0.218 532 A C 2.770 180.361 177.584 0.012 0.000 1.203 532 A CA 3.045 55.088 52.037 0.009 0.000 0.638 532 A CB -0.850 18.155 19.000 0.007 0.000 0.831 532 A HN 1.926 nan 8.150 nan 0.000 0.450 533 G N -4.640 104.169 108.800 0.016 0.000 2.144 533 G HA2 -0.082 3.878 3.960 0.000 0.000 0.218 533 G HA3 -0.082 3.878 3.960 0.000 0.000 0.218 533 G C 0.791 175.699 174.900 0.014 0.000 0.988 533 G CA 1.441 46.551 45.100 0.017 0.000 0.659 533 G HN 1.703 nan 8.290 nan 0.000 0.522 534 H N -1.405 117.673 119.070 0.013 0.000 2.423 534 H HA 0.629 5.185 4.556 0.000 0.000 0.297 534 H C 1.976 177.312 175.328 0.013 0.000 1.075 534 H CA 2.424 58.479 56.048 0.012 0.000 1.342 534 H CB -0.013 29.755 29.762 0.010 0.000 1.395 534 H HN 1.836 nan 8.280 nan 0.000 0.530 535 V N -0.951 118.973 119.914 0.017 0.000 2.328 535 V HA 0.694 4.814 4.120 0.000 0.000 0.278 535 V C -0.275 175.832 176.094 0.022 0.000 1.021 535 V CA -0.254 62.057 62.300 0.019 0.000 0.838 535 V CB -0.657 31.180 31.823 0.022 0.000 0.999 535 V HN 1.143 nan 8.190 nan 0.000 0.447 536 Y N 2.640 122.951 120.300 0.018 0.000 2.876 536 Y HA 0.900 5.450 4.550 0.000 0.000 0.317 536 Y C -0.063 175.846 175.900 0.015 0.000 1.369 536 Y CA -0.723 57.388 58.100 0.018 0.000 1.101 536 Y CB 1.258 39.727 38.460 0.015 0.000 1.346 536 Y HN 1.884 nan 8.280 nan 0.000 0.505 537 I N 0.227 120.805 120.570 0.013 0.000 2.474 537 I HA 0.908 5.078 4.170 0.000 0.000 0.294 537 I C 0.254 176.376 176.117 0.008 0.000 1.005 537 I CA -1.385 59.922 61.300 0.011 0.000 1.113 537 I CB 0.544 38.550 38.000 0.011 0.000 1.289 537 I HN 2.098 nan 8.210 nan 0.000 0.436 538 A N 3.380 126.205 122.820 0.007 0.000 2.286 538 A HA 0.977 5.297 4.320 0.000 0.000 0.286 538 A C 0.056 177.643 177.584 0.005 0.000 1.097 538 A CA 0.240 52.281 52.037 0.006 0.000 0.821 538 A CB 0.760 19.764 19.000 0.006 0.000 1.076 538 A HN 2.714 nan 8.150 nan 0.000 0.490 539 L N 1.769 122.994 121.223 0.004 0.000 2.337 539 L HA 0.674 5.014 4.340 0.000 0.000 0.269 539 L C -2.267 174.604 176.870 0.003 0.000 1.018 539 L CA -1.853 52.989 54.840 0.003 0.000 0.876 539 L CB -0.195 41.865 42.059 0.002 0.000 1.236 539 L HN 0.730 nan 8.230 nan 0.000 0.436 540 P HA 0.490 nan 4.420 nan 0.000 0.272 540 P C -2.429 174.872 177.300 0.002 0.000 1.248 540 P CA -0.780 62.321 63.100 0.002 0.000 0.799 540 P CB -0.172 31.529 31.700 0.002 0.000 0.997 541 P HA 0.413 nan 4.420 nan 0.000 0.281 541 P C -0.126 177.175 177.300 0.001 0.000 1.281 541 P CA -0.347 62.754 63.100 0.001 0.000 0.811 541 P CB 0.350 32.050 31.700 0.001 0.000 1.154 542 L N -1.271 119.952 121.223 0.001 0.000 2.960 542 L HA 0.718 5.058 4.340 0.000 0.000 0.214 542 L C 1.124 177.994 176.870 0.001 0.000 1.481 542 L CA 0.034 54.874 54.840 0.001 0.000 2.561 542 L CB -1.066 40.993 42.059 0.000 0.000 2.413 542 L HN 0.453 nan 8.230 nan 0.000 0.875 543 Y N -0.038 120.262 120.300 0.000 0.000 2.336 543 Y HA 0.689 5.239 4.550 0.000 0.000 0.331 543 Y C 0.367 176.267 175.900 0.000 0.000 1.211 543 Y CA -0.017 58.083 58.100 0.000 0.000 1.346 543 Y CB -0.776 37.684 38.460 0.000 0.000 1.271 543 Y HN 1.394 nan 8.280 nan 0.000 0.538 544 K N 0.781 121.181 120.400 0.000 0.000 2.501 544 K HA 0.941 5.261 4.320 0.000 0.000 0.252 544 K C -0.686 175.914 176.600 0.000 0.000 0.934 544 K CA -0.230 56.057 56.287 0.001 0.000 0.797 544 K CB 0.714 33.215 32.500 0.001 0.000 1.270 544 K HN 2.500 nan 8.250 nan 0.000 0.431 545 M N 0.538 120.138 119.600 0.000 0.000 2.404 545 M HA 0.931 5.411 4.480 0.000 0.000 0.338 545 M C 0.406 176.706 176.300 0.000 0.000 1.150 545 M CA -0.192 55.108 55.300 0.000 0.000 1.016 545 M CB 0.415 33.015 32.600 0.000 0.000 1.672 545 M HN 2.179 nan 8.290 nan 0.000 0.448 546 S N 0.906 116.606 115.700 0.000 0.000 2.562 546 S HA 0.941 5.411 4.470 0.000 0.000 0.274 546 S C -0.378 174.222 174.600 0.000 0.000 1.160 546 S CA 0.063 58.263 58.200 0.000 0.000 0.933 546 S CB 0.636 63.836 63.200 0.000 0.000 1.100 546 S HN 2.024 nan 8.310 nan 0.000 0.468 547 K N -0.101 120.300 120.400 0.000 0.000 2.283 547 K HA 1.036 5.356 4.320 0.000 0.000 0.257 547 K C 0.600 177.201 176.600 0.000 0.000 1.066 547 K CA -0.303 55.984 56.287 0.000 0.000 0.891 547 K CB 0.343 32.843 32.500 0.000 0.000 1.438 547 K HN 2.595 nan 8.250 nan 0.000 0.464 548 G N -0.239 108.561 108.800 0.000 0.000 2.883 548 G HA2 0.391 4.351 3.960 0.000 0.000 0.219 548 G HA3 0.391 4.351 3.960 0.000 0.000 0.219 548 G C 0.122 175.022 174.900 0.000 0.000 0.908 548 G CA 0.654 45.754 45.100 0.000 0.000 0.978 548 G HN 1.785 nan 8.290 nan 0.000 0.365 549 K N 1.243 121.643 120.400 0.000 0.000 2.307 549 K HA 0.707 5.027 4.320 0.000 0.000 0.285 549 K C 1.973 178.573 176.600 0.000 0.000 1.073 549 K CA 1.042 57.329 56.287 0.000 0.000 0.996 549 K CB 0.291 32.791 32.500 0.000 0.000 0.994 549 K HN 2.581 nan 8.250 nan 0.000 0.452 550 G N -0.326 108.474 108.800 0.000 0.000 2.157 550 G HA2 -0.033 3.927 3.960 0.000 0.000 0.239 550 G HA3 -0.033 3.927 3.960 0.000 0.000 0.239 550 G C 0.855 175.755 174.900 0.000 0.000 0.982 550 G CA 1.048 46.148 45.100 0.000 0.000 0.650 550 G HN 1.636 nan 8.290 nan 0.000 0.527 551 K N -0.938 119.462 120.400 0.000 0.000 2.455 551 K HA 0.874 5.194 4.320 0.000 0.000 0.206 551 K C 1.619 178.220 176.600 0.000 0.000 1.027 551 K CA 1.517 57.804 56.287 0.000 0.000 1.113 551 K CB -0.662 31.838 32.500 0.000 0.000 0.850 551 K HN 2.248 nan 8.250 nan 0.000 0.503 552 K N -1.016 119.384 120.400 0.000 0.000 1.699 552 K HA 0.042 4.362 4.320 0.000 0.000 0.127 552 K C 1.159 177.759 176.600 0.000 0.000 1.157 552 K CA 2.942 59.230 56.287 0.000 0.000 0.341 552 K CB -2.640 29.861 32.500 0.000 0.000 0.645 552 K HN 2.442 nan 8.250 nan 0.000 0.848 553 E N -1.513 118.688 120.200 0.000 0.000 4.675 553 E HA 0.483 4.833 4.350 0.000 0.000 0.163 553 E C 0.267 176.867 176.600 0.000 0.000 1.720 553 E CA 2.121 58.522 56.400 0.000 0.000 1.052 553 E CB -2.757 26.943 29.700 0.000 0.000 1.047 553 E HN 2.480 nan 8.360 nan 0.000 0.344 554 E N -1.193 119.007 120.200 0.001 0.000 2.355 554 E HA 1.073 5.423 4.350 0.000 0.000 0.261 554 E C 0.705 177.305 176.600 0.001 0.000 0.943 554 E CA 0.312 56.712 56.400 0.001 0.000 0.806 554 E CB 1.534 31.235 29.700 0.001 0.000 1.286 554 E HN 2.206 nan 8.360 nan 0.000 0.424 555 V N -2.296 117.619 119.914 0.001 0.000 3.329 555 V HA 1.029 5.149 4.120 0.000 0.000 0.308 555 V C 0.159 176.253 176.094 0.001 0.000 1.375 555 V CA -0.179 62.121 62.300 0.001 0.000 1.015 555 V CB 1.043 32.866 31.823 0.001 0.000 1.155 555 V HN 2.173 nan 8.190 nan 0.000 0.479 556 A N -2.947 119.873 122.820 0.001 0.000 2.489 556 A HA 1.123 5.443 4.320 0.000 0.000 0.293 556 A C -1.005 176.579 177.584 0.001 0.000 1.004 556 A CA 0.331 52.368 52.037 0.001 0.000 0.626 556 A CB 0.006 19.007 19.000 0.001 0.000 1.345 556 A HN 2.906 nan 8.150 nan 0.000 0.447 557 Y N -2.604 117.697 120.300 0.001 0.000 2.662 557 Y HA 0.829 5.379 4.550 0.000 0.000 0.334 557 Y C 0.253 176.154 175.900 0.001 0.000 1.185 557 Y CA 0.008 58.109 58.100 0.001 0.000 1.074 557 Y CB 0.677 39.137 38.460 0.000 0.000 1.330 557 Y HN 2.297 nan 8.280 nan 0.000 0.458 558 A N -1.023 121.797 122.820 0.001 0.000 2.259 558 A HA 0.503 4.823 4.320 0.000 0.000 0.213 558 A C 0.515 178.100 177.584 0.000 0.000 1.209 558 A CA 0.916 52.953 52.037 0.001 0.000 0.910 558 A CB -0.205 18.796 19.000 0.001 0.000 0.946 558 A HN 2.414 nan 8.150 nan 0.000 0.497 559 W N -0.370 120.930 121.300 0.000 0.000 2.499 559 W HA 0.612 5.272 4.660 0.000 0.000 0.320 559 W C 0.428 176.947 176.519 -0.000 0.000 1.010 559 W CA -0.165 57.180 57.345 -0.000 0.000 1.267 559 W CB -0.148 29.312 29.460 -0.000 0.000 1.316 559 W HN 0.450 nan 8.180 nan 0.000 0.431 560 T N -0.658 113.896 114.554 -0.000 0.000 3.439 560 T HA 0.361 4.711 4.350 0.000 0.000 0.251 560 T C 0.644 175.344 174.700 -0.000 0.000 1.108 560 T CA 2.176 64.276 62.100 -0.000 0.000 0.982 560 T CB -0.815 68.053 68.868 -0.000 0.000 1.024 560 T HN 0.996 nan 8.240 nan 0.000 0.573 561 D N -0.066 120.334 120.400 -0.000 0.000 2.838 561 D HA 0.453 5.093 4.640 0.000 0.000 0.245 561 D C 2.241 178.541 176.300 -0.001 0.000 1.424 561 D CA 0.552 54.552 54.000 -0.001 0.000 1.214 561 D CB -0.911 39.889 40.800 -0.001 0.000 0.937 561 D HN 0.237 nan 8.370 nan 0.000 0.232 562 G N -0.462 108.337 108.800 -0.001 0.000 2.404 562 G HA2 0.129 4.089 3.960 0.000 0.000 0.215 562 G HA3 0.129 4.089 3.960 0.000 0.000 0.215 562 G C 1.720 176.620 174.900 -0.000 0.000 1.174 562 G CA 2.243 47.343 45.100 -0.000 0.000 0.780 562 G HN 0.789 nan 8.290 nan 0.000 0.537 563 E N 0.244 120.444 120.200 -0.000 0.000 2.265 563 E HA 0.178 4.528 4.350 0.000 0.000 0.196 563 E C 2.608 179.208 176.600 0.000 0.000 0.996 563 E CA 1.551 57.951 56.400 -0.000 0.000 0.832 563 E CB -0.983 28.717 29.700 0.000 0.000 0.756 563 E HN 0.876 nan 8.360 nan 0.000 0.491 564 L N -0.126 121.097 121.223 -0.000 0.000 2.291 564 L HA 0.404 4.744 4.340 0.000 0.000 0.214 564 L C 2.618 179.488 176.870 -0.000 0.000 1.120 564 L CA 2.326 57.166 54.840 -0.000 0.000 0.799 564 L CB -1.706 40.353 42.059 -0.000 0.000 0.925 564 L HN 0.693 nan 8.230 nan 0.000 0.446 565 E N 0.179 120.379 120.200 -0.000 0.000 2.285 565 E HA 0.020 4.370 4.350 0.000 0.000 0.194 565 E C 2.095 178.695 176.600 -0.000 0.000 0.997 565 E CA 1.708 58.108 56.400 -0.000 0.000 0.845 565 E CB -0.920 28.780 29.700 -0.000 0.000 0.782 565 E HN 0.948 nan 8.360 nan 0.000 0.491 566 E N -0.170 120.030 120.200 0.000 0.000 2.150 566 E HA 0.328 4.678 4.350 0.000 0.000 0.193 566 E C 1.754 178.354 176.600 0.000 0.000 0.985 566 E CA 1.111 57.511 56.400 0.000 0.000 0.814 566 E CB -1.380 28.320 29.700 0.000 0.000 0.752 566 E HN 1.136 nan 8.360 nan 0.000 0.466 574 G N -0.546 108.254 108.800 0.000 0.000 2.812 574 G HA2 0.164 4.124 3.960 0.000 0.000 0.219 574 G HA3 0.164 4.124 3.960 0.000 0.000 0.219 574 G C 1.457 176.357 174.900 0.000 0.000 1.275 574 G CA 1.902 47.002 45.100 0.000 0.000 0.769 574 G HN 2.166 nan 8.290 nan 0.000 0.527 575 A N -0.267 122.553 122.820 0.000 0.000 3.054 575 A HA 1.003 5.323 4.320 0.000 0.000 0.207 575 A C 0.803 178.387 177.584 0.000 0.000 1.942 575 A CA 1.542 53.579 52.037 0.000 0.000 0.878 575 A CB -0.226 18.774 19.000 0.000 0.000 1.860 575 A HN 2.346 nan 8.150 nan 0.000 0.706 576 T N -3.098 111.456 114.554 0.000 0.000 2.982 576 T HA 0.734 5.085 4.350 0.000 0.000 0.321 576 T C -0.412 174.288 174.700 0.000 0.000 1.229 576 T CA 0.044 62.144 62.100 0.000 0.000 1.044 576 T CB 0.071 68.939 68.868 0.000 0.000 1.184 576 T HN 2.026 nan 8.240 nan 0.000 0.477 577 L N -0.266 120.957 121.223 0.000 0.000 2.492 577 L HA 1.167 5.507 4.340 0.000 0.000 0.263 577 L C 0.484 177.354 176.870 0.000 0.000 1.062 577 L CA 0.073 54.913 54.840 0.000 0.000 0.817 577 L CB -0.198 41.861 42.059 0.000 0.000 1.441 577 L HN 1.811 nan 8.230 nan 0.000 0.493 578 Q N -1.246 118.554 119.800 0.000 0.000 2.814 578 Q HA 1.001 5.341 4.340 0.000 0.000 0.322 578 Q C -0.351 175.650 176.000 0.000 0.000 0.888 578 Q CA 0.173 55.976 55.803 0.000 0.000 0.768 578 Q CB 1.090 29.828 28.738 0.000 0.000 1.443 578 Q HN 2.581 nan 8.270 nan 0.000 0.497 579 R N -1.709 118.791 120.500 0.000 0.000 2.604 579 R HA 0.780 5.120 4.340 0.000 0.000 0.270 579 R C -0.534 175.766 176.300 0.000 0.000 1.052 579 R CA -0.169 55.931 56.100 0.000 0.000 0.902 579 R CB -0.192 30.108 30.300 0.000 0.000 1.233 579 R HN 2.151 nan 8.270 nan 0.000 0.455 580 Y N 0.297 120.598 120.300 0.001 0.000 2.336 580 Y HA 0.573 5.123 4.550 0.000 0.000 0.335 580 Y C 1.230 177.131 175.900 0.001 0.000 1.046 580 Y CA -0.183 57.918 58.100 0.001 0.000 1.198 580 Y CB 0.520 38.981 38.460 0.001 0.000 1.182 580 Y HN 1.365 nan 8.280 nan 0.000 0.502 581 K N 1.852 122.253 120.400 0.001 0.000 2.243 581 K HA 0.519 4.839 4.320 0.000 0.000 0.201 581 K C 1.111 177.711 176.600 0.001 0.000 1.051 581 K CA 1.249 57.536 56.287 0.001 0.000 0.970 581 K CB -0.172 32.329 32.500 0.001 0.000 0.755 581 K HN 2.529 nan 8.250 nan 0.000 0.465 582 G N -3.679 105.121 108.800 0.001 0.000 2.315 582 G HA2 0.454 4.414 3.960 0.000 0.000 0.294 582 G HA3 0.454 4.414 3.960 0.000 0.000 0.294 582 G C 0.785 175.686 174.900 0.002 0.000 1.300 582 G CA -0.009 45.092 45.100 0.001 0.000 0.843 582 G HN 1.015 nan 8.290 nan 0.000 0.527 583 L N 0.220 121.444 121.223 0.002 0.000 2.549 583 L HA 0.511 4.851 4.340 0.000 0.000 0.230 583 L C 1.960 178.832 176.870 0.002 0.000 1.162 583 L CA 2.398 57.239 54.840 0.002 0.000 0.834 583 L CB -1.616 40.444 42.059 0.003 0.000 0.947 583 L HN 1.712 nan 8.230 nan 0.000 0.452 584 G N -1.222 107.579 108.800 0.002 0.000 2.466 584 G HA2 0.441 4.401 3.960 0.000 0.000 0.279 584 G HA3 0.441 4.401 3.960 0.000 0.000 0.279 584 G C 0.788 175.689 174.900 0.001 0.000 1.410 584 G CA 1.554 46.655 45.100 0.002 0.000 1.065 584 G HN 1.748 nan 8.290 nan 0.000 0.547 585 E N -3.425 116.776 120.200 0.001 0.000 3.699 585 E HA 0.206 4.556 4.350 0.000 0.000 0.299 585 E C 1.527 178.128 176.600 0.001 0.000 1.551 585 E CA 3.834 60.234 56.400 0.001 0.000 2.243 585 E CB -1.490 28.210 29.700 0.001 0.000 1.984 585 E HN 2.926 nan 8.360 nan 0.000 0.434 590 Q N -0.216 119.584 119.800 0.001 0.000 2.103 590 Q HA 0.055 4.395 4.340 0.000 0.000 0.213 590 Q C 3.268 179.269 176.000 0.001 0.000 1.008 590 Q CA 4.735 60.538 55.803 0.001 0.000 0.879 590 Q CB -2.166 26.573 28.738 0.001 0.000 0.946 590 Q HN 2.275 nan 8.270 nan 0.000 0.413 591 L N -1.992 119.232 121.223 0.002 0.000 2.113 591 L HA -0.112 4.228 4.340 0.000 0.000 0.221 591 L C 2.823 179.694 176.870 0.002 0.000 1.084 591 L CA 3.945 58.786 54.840 0.002 0.000 0.787 591 L CB -2.645 39.415 42.059 0.002 0.000 0.893 591 L HN 1.335 nan 8.230 nan 0.000 0.440 592 W N -0.310 120.991 121.300 0.002 0.000 3.447 592 W HA 0.512 5.172 4.660 0.000 0.000 0.348 592 W C 1.983 178.503 176.519 0.002 0.000 1.220 592 W CA 1.348 58.694 57.345 0.002 0.000 1.809 592 W CB -1.246 28.215 29.460 0.002 0.000 1.040 592 W HN 0.826 nan 8.180 nan 0.000 0.735 593 E N -0.581 119.620 120.200 0.002 0.000 2.152 593 E HA -0.000 4.350 4.350 0.000 0.000 0.192 593 E C 1.955 178.557 176.600 0.002 0.000 0.983 593 E CA 1.945 58.346 56.400 0.002 0.000 0.818 593 E CB -1.088 28.613 29.700 0.002 0.000 0.758 593 E HN 0.735 nan 8.360 nan 0.000 0.467 594 T N -1.772 112.784 114.554 0.002 0.000 3.081 594 T HA 0.389 4.739 4.350 0.000 0.000 0.250 594 T C 2.161 176.862 174.700 0.003 0.000 1.100 594 T CA 2.098 64.199 62.100 0.002 0.000 1.038 594 T CB -0.359 68.511 68.868 0.003 0.000 0.962 594 T HN 0.497 nan 8.240 nan 0.000 0.516 595 T N -0.150 114.406 114.554 0.003 0.000 2.980 595 T HA 0.447 4.797 4.350 0.000 0.000 0.239 595 T C 2.507 177.209 174.700 0.003 0.000 1.011 595 T CA 2.371 64.473 62.100 0.003 0.000 1.171 595 T CB -0.649 68.220 68.868 0.003 0.000 0.873 595 T HN 0.353 nan 8.240 nan 0.000 0.431 596 M N 2.069 121.671 119.600 0.002 0.000 2.066 596 M HA 0.271 4.751 4.480 0.000 0.000 0.259 596 M C 1.855 178.156 176.300 0.002 0.000 1.074 596 M CA 1.895 57.196 55.300 0.002 0.000 1.114 596 M CB -2.380 30.221 32.600 0.002 0.000 1.306 596 M HN 0.906 nan 8.290 nan 0.000 0.411 597 N N 2.509 121.211 118.700 0.002 0.000 2.294 597 N HA 0.285 5.025 4.740 0.000 0.000 0.248 597 N C -2.378 173.134 175.510 0.003 0.000 1.242 597 N CA -0.564 52.487 53.050 0.002 0.000 0.848 597 N CB -1.335 37.153 38.487 0.002 0.000 1.084 597 N HN 0.600 nan 8.380 nan 0.000 0.457 598 P HA 0.288 nan 4.420 nan 0.000 0.254 598 P C 0.346 177.648 177.300 0.003 0.000 1.467 598 P CA 1.698 64.800 63.100 0.003 0.000 1.281 598 P CB -0.776 30.925 31.700 0.003 0.000 1.754 599 E N 0.939 121.141 120.200 0.004 0.000 2.271 599 E HA -0.288 4.062 4.350 0.000 0.000 0.223 599 E C 1.185 177.787 176.600 0.003 0.000 1.223 599 E CA 1.294 57.697 56.400 0.004 0.000 0.704 599 E CB -2.628 27.075 29.700 0.004 0.000 1.194 599 E HN 0.605 nan 8.360 nan 0.000 0.375 600 T N -1.830 112.726 114.554 0.003 0.000 2.848 600 T HA 0.226 4.576 4.350 0.000 0.000 0.269 600 T C 1.850 176.551 174.700 0.003 0.000 1.081 600 T CA 3.232 65.333 62.100 0.003 0.000 1.125 600 T CB -0.289 68.580 68.868 0.002 0.000 0.848 600 T HN 2.067 nan 8.240 nan 0.000 0.503 601 R N 0.341 120.843 120.500 0.003 0.000 2.655 601 R HA 0.675 5.015 4.340 0.000 0.000 0.261 601 R C 0.082 176.384 176.300 0.003 0.000 1.624 601 R CA 0.304 56.405 56.100 0.003 0.000 1.655 601 R CB -1.001 29.300 30.300 0.002 0.000 1.356 601 R HN 0.829 nan 8.270 nan 0.000 0.684 602 T N -0.637 113.919 114.554 0.004 0.000 2.944 602 T HA 0.917 5.267 4.350 0.000 0.000 0.284 602 T C 0.240 174.942 174.700 0.005 0.000 1.010 602 T CA 0.074 62.177 62.100 0.005 0.000 1.025 602 T CB 1.132 70.003 68.868 0.005 0.000 1.079 602 T HN 1.576 nan 8.240 nan 0.000 0.516 603 L N 0.838 122.064 121.223 0.006 0.000 2.341 603 L HA 0.925 5.265 4.340 0.000 0.000 0.278 603 L C 0.324 177.199 176.870 0.008 0.000 1.005 603 L CA -1.229 53.615 54.840 0.006 0.000 0.818 603 L CB 0.040 42.102 42.059 0.005 0.000 1.259 603 L HN 1.372 nan 8.230 nan 0.000 0.418 604 I N 1.535 122.110 120.570 0.008 0.000 2.342 604 I HA 0.902 5.072 4.170 0.000 0.000 0.291 604 I C 0.536 176.661 176.117 0.012 0.000 1.010 604 I CA -0.402 60.904 61.300 0.010 0.000 1.308 604 I CB 0.445 38.451 38.000 0.010 0.000 1.400 604 I HN 1.483 nan 8.210 nan 0.000 0.488 605 R N 3.507 124.017 120.500 0.017 0.000 2.532 605 R HA 0.946 5.286 4.340 0.000 0.000 0.272 605 R C 1.260 177.575 176.300 0.026 0.000 1.032 605 R CA 0.456 56.568 56.100 0.020 0.000 1.089 605 R CB 0.249 30.565 30.300 0.026 0.000 1.098 605 R HN 2.815 nan 8.270 nan 0.000 0.526 606 V N -2.285 117.646 119.914 0.028 0.000 1.929 606 V HA -0.204 3.916 4.120 0.000 0.000 0.098 606 V C 1.299 177.412 176.094 0.032 0.000 1.162 606 V CA 3.176 65.501 62.300 0.041 0.000 1.872 606 V CB -2.706 29.154 31.823 0.061 0.000 1.572 606 V HN 2.289 nan 8.190 nan 0.000 0.948 607 T N -0.221 114.346 114.554 0.021 0.000 2.666 607 T HA 0.591 4.941 4.350 0.000 0.000 0.265 607 T C 2.141 176.851 174.700 0.015 0.000 1.009 607 T CA 2.249 64.359 62.100 0.016 0.000 1.238 607 T CB -0.899 67.976 68.868 0.011 0.000 0.969 607 T HN 2.684 nan 8.240 nan 0.000 0.515 608 I N -0.227 120.353 120.570 0.017 0.000 6.133 608 I HA 0.017 4.187 4.170 0.000 0.000 0.126 608 I C 1.578 177.706 176.117 0.019 0.000 1.819 608 I CA 2.208 63.518 61.300 0.016 0.000 2.061 608 I CB -2.861 35.146 38.000 0.011 0.000 3.437 608 I HN 1.695 nan 8.210 nan 0.000 0.177 609 E N -0.156 120.061 120.200 0.028 0.000 2.039 609 E HA 0.266 4.616 4.350 0.000 0.000 0.238 609 E C 2.076 178.694 176.600 0.031 0.000 0.952 609 E CA 3.688 60.109 56.400 0.036 0.000 0.894 609 E CB -1.193 28.551 29.700 0.074 0.000 0.839 609 E HN 3.261 nan 8.360 nan 0.000 0.567 610 D N -4.364 116.061 120.400 0.042 0.000 10.438 610 D HA 0.485 5.125 4.640 0.000 0.000 0.353 610 D C 0.709 177.036 176.300 0.044 0.000 3.090 610 D CA 1.505 55.525 54.000 0.033 0.000 2.541 610 D CB -1.694 39.118 40.800 0.020 0.000 1.239 610 D HN 1.872 nan 8.370 nan 0.000 0.972 611 L N -1.926 119.317 121.223 0.034 0.000 2.739 611 L HA 0.972 5.312 4.340 0.000 0.000 0.175 611 L C 3.523 180.409 176.870 0.027 0.000 1.140 611 L CA 2.022 56.885 54.840 0.037 0.000 1.033 611 L CB -1.391 40.683 42.059 0.025 0.000 1.834 611 L HN 3.013 nan 8.230 nan 0.000 0.498 612 A N -2.536 120.296 122.820 0.021 0.000 3.776 612 A HA -0.255 4.065 4.320 0.000 0.000 0.269 612 A C 2.091 179.674 177.584 -0.002 0.000 1.008 612 A CA 3.845 55.887 52.037 0.008 0.000 1.013 612 A CB -2.224 16.779 19.000 0.004 0.000 1.025 612 A HN 2.663 nan 8.150 nan 0.000 0.770 613 R N -1.531 118.969 120.500 0.000 0.000 2.128 613 R HA 0.596 4.936 4.340 0.000 0.000 0.211 613 R C 2.802 179.064 176.300 -0.062 0.000 1.067 613 R CA 1.790 57.872 56.100 -0.030 0.000 1.010 613 R CB -1.552 28.731 30.300 -0.027 0.000 0.922 613 R HN 1.905 nan 8.270 nan 0.000 0.457 614 A N 0.961 123.776 122.820 -0.009 0.000 1.986 614 A HA -0.078 4.242 4.320 0.000 0.000 0.220 614 A C 2.496 180.067 177.584 -0.021 0.000 1.171 614 A CA 2.359 54.399 52.037 0.005 0.000 0.640 614 A CB -0.868 18.234 19.000 0.170 0.000 0.811 614 A HN 0.765 nan 8.150 nan 0.000 0.451 615 E N -0.897 119.297 120.200 -0.011 0.000 2.085 615 E HA -0.214 4.136 4.350 0.000 0.000 0.194 615 E C 2.296 178.876 176.600 -0.033 0.000 0.994 615 E CA 2.824 59.215 56.400 -0.014 0.000 0.801 615 E CB -1.154 28.541 29.700 -0.009 0.000 0.743 615 E HN 0.896 nan 8.360 nan 0.000 0.453 616 R N -0.415 120.057 120.500 -0.048 0.000 2.075 616 R HA 0.211 4.551 4.340 0.000 0.000 0.226 616 R C 2.752 179.007 176.300 -0.076 0.000 1.114 616 R CA 2.154 58.222 56.100 -0.054 0.000 0.972 616 R CB -1.494 28.774 30.300 -0.053 0.000 0.869 616 R HN 0.720 nan 8.270 nan 0.000 0.437 617 R N 0.596 121.023 120.500 -0.123 0.000 2.328 617 R HA 0.420 4.760 4.340 0.000 0.000 0.207 617 R C 2.047 178.276 176.300 -0.118 0.000 1.056 617 R CA 1.474 57.476 56.100 -0.162 0.000 1.016 617 R CB -1.358 28.750 30.300 -0.320 0.000 0.872 617 R HN 0.971 nan 8.270 nan 0.000 0.471 618 V N -1.334 118.533 119.914 -0.078 0.000 3.121 618 V HA 0.356 4.476 4.120 0.000 0.000 0.344 618 V C 1.384 177.461 176.094 -0.029 0.000 1.390 618 V CA 0.879 63.154 62.300 -0.040 0.000 1.177 618 V CB -0.725 31.087 31.823 -0.018 0.000 1.163 618 V HN 0.638 nan 8.190 nan 0.000 0.484 619 N N -0.799 117.880 118.700 -0.035 0.000 2.482 619 N HA 0.402 5.142 4.740 0.000 0.000 0.179 619 N C 1.579 177.074 175.510 -0.025 0.000 1.039 619 N CA 1.827 54.862 53.050 -0.025 0.000 0.884 619 N CB 0.503 38.974 38.487 -0.025 0.000 1.113 619 N HN 0.761 nan 8.380 nan 0.000 0.440 620 V N 0.240 120.134 119.914 -0.034 0.000 2.693 620 V HA 0.555 4.675 4.120 0.000 0.000 0.223 620 V C 3.011 179.089 176.094 -0.026 0.000 1.131 620 V CA 1.379 63.661 62.300 -0.030 0.000 1.177 620 V CB -1.206 30.595 31.823 -0.037 0.000 0.852 620 V HN 0.601 nan 8.190 nan 0.000 0.507 621 L N -0.839 120.363 121.223 -0.035 0.000 1.955 621 L HA -0.092 4.248 4.340 0.000 0.000 0.213 621 L C 3.144 180.006 176.870 -0.013 0.000 1.072 621 L CA 5.289 60.114 54.840 -0.025 0.000 0.755 621 L CB -1.951 40.087 42.059 -0.034 0.000 0.888 621 L HN 1.236 nan 8.230 nan 0.000 0.432 622 M N -1.273 118.318 119.600 -0.015 0.000 2.128 622 M HA 0.123 4.603 4.480 0.000 0.000 0.253 622 M C 2.907 179.210 176.300 0.005 0.000 1.079 622 M CA 3.653 58.953 55.300 0.001 0.000 1.082 622 M CB -1.926 30.673 32.600 -0.001 0.000 1.335 622 M HN 2.512 nan 8.290 nan 0.000 0.401 623 G N -2.901 105.898 108.800 -0.001 0.000 2.229 623 G HA2 0.328 4.288 3.960 0.000 0.000 0.189 623 G HA3 0.328 4.288 3.960 0.000 0.000 0.189 623 G C 0.989 175.889 174.900 0.000 0.000 1.000 623 G CA 1.259 46.360 45.100 0.001 0.000 0.663 623 G HN 2.282 nan 8.290 nan 0.000 0.493 624 D N -0.655 119.744 120.400 -0.001 0.000 3.488 624 D HA 0.237 4.877 4.640 0.000 0.000 0.167 624 D C 1.365 177.666 176.300 0.002 0.000 1.091 624 D CA 3.934 57.934 54.000 -0.001 0.000 0.905 624 D CB -1.187 39.611 40.800 -0.004 0.000 0.481 624 D HN 2.180 nan 8.370 nan 0.000 0.457 625 K N -1.041 119.360 120.400 0.001 0.000 3.084 625 K HA 0.870 5.190 4.320 0.000 0.000 0.210 625 K C 2.091 178.691 176.600 0.001 0.000 1.137 625 K CA 1.372 57.660 56.287 0.002 0.000 1.010 625 K CB -0.163 32.339 32.500 0.002 0.000 0.806 625 K HN 2.575 nan 8.250 nan 0.000 0.460 626 V N -1.264 118.650 119.914 0.000 0.000 0.575 626 V HA -0.481 3.639 4.120 0.000 0.000 0.092 626 V C 2.015 178.107 176.094 -0.002 0.000 1.919 626 V CA 3.653 65.953 62.300 -0.001 0.000 3.435 626 V CB -2.160 29.664 31.823 0.000 0.000 0.726 626 V HN 1.072 nan 8.190 nan 0.000 0.753 627 E N 1.092 121.291 120.200 -0.002 0.000 2.118 627 E HA -0.076 4.274 4.350 0.000 0.000 0.195 627 E C 0.536 177.134 176.600 -0.004 0.000 0.992 627 E CA 2.335 58.733 56.400 -0.002 0.000 0.804 627 E CB -2.072 27.627 29.700 -0.002 0.000 0.741 627 E HN 0.883 nan 8.360 nan 0.000 0.458 628 P HA -0.062 nan 4.420 nan 0.000 0.217 628 P C 1.935 179.230 177.300 -0.008 0.000 1.151 628 P CA 2.530 65.626 63.100 -0.006 0.000 0.828 628 P CB -0.082 31.614 31.700 -0.007 0.000 0.788 629 R N 0.282 120.778 120.500 -0.007 0.000 2.057 629 R HA -0.011 4.329 4.340 0.000 0.000 0.229 629 R C 2.527 178.823 176.300 -0.007 0.000 1.136 629 R CA 2.173 58.268 56.100 -0.008 0.000 0.952 629 R CB -2.314 27.982 30.300 -0.006 0.000 0.848 629 R HN 0.234 nan 8.270 nan 0.000 0.430 630 R N 0.455 120.952 120.500 -0.005 0.000 2.226 630 R HA -0.124 4.216 4.340 0.000 0.000 0.246 630 R C 2.635 178.932 176.300 -0.005 0.000 1.161 630 R CA 2.795 58.893 56.100 -0.004 0.000 0.997 630 R CB -1.579 28.719 30.300 -0.003 0.000 0.870 630 R HN 0.800 nan 8.270 nan 0.000 0.465 631 K N -2.490 117.906 120.400 -0.006 0.000 2.313 631 K HA 0.209 4.529 4.320 0.000 0.000 0.197 631 K C 2.551 179.147 176.600 -0.008 0.000 1.061 631 K CA 1.143 57.426 56.287 -0.006 0.000 0.980 631 K CB -1.283 31.214 32.500 -0.006 0.000 0.888 631 K HN 1.039 nan 8.250 nan 0.000 0.502 632 W N 0.784 122.078 121.300 -0.009 0.000 2.421 632 W HA 0.296 4.956 4.660 0.000 0.000 0.270 632 W C 2.098 178.611 176.519 -0.010 0.000 1.233 632 W CA 1.366 58.704 57.345 -0.011 0.000 1.226 632 W CB -0.812 28.639 29.460 -0.015 0.000 1.121 632 W HN 0.494 nan 8.180 nan 0.000 0.579 633 I N 1.607 122.172 120.570 -0.009 0.000 3.784 633 I HA 0.580 4.750 4.170 0.000 0.000 0.314 633 I C 1.089 177.202 176.117 -0.006 0.000 1.401 633 I CA 1.261 62.556 61.300 -0.007 0.000 1.254 633 I CB -1.659 36.338 38.000 -0.006 0.000 1.165 633 I HN 0.527 nan 8.210 nan 0.000 0.420 634 E N -0.107 120.089 120.200 -0.007 0.000 2.411 634 E HA 0.472 4.822 4.350 0.000 0.000 0.204 634 E C 0.374 176.970 176.600 -0.006 0.000 1.059 634 E CA 0.576 56.972 56.400 -0.006 0.000 1.112 634 E CB -0.687 29.010 29.700 -0.005 0.000 1.168 634 E HN 1.247 nan 8.360 nan 0.000 0.445 635 D N -1.251 119.145 120.400 -0.007 0.000 3.078 635 D HA 0.502 5.142 4.640 0.000 0.000 0.363 635 D C 0.051 176.347 176.300 -0.007 0.000 1.391 635 D CA 0.532 54.528 54.000 -0.007 0.000 0.754 635 D CB -0.665 40.130 40.800 -0.008 0.000 1.238 635 D HN 0.720 nan 8.370 nan 0.000 0.500 636 N N 0.000 118.697 118.700 -0.006 0.000 1.763 636 N HA 0.000 4.740 4.740 0.000 0.000 0.220 636 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 636 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 636 N HN 0.000 nan 8.380 nan 0.000 0.667