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 3is1_1_X DATA FIRST_RESID 392 DATA SEQUENCE NQSGRNVNHL VFANTSYEIL GGGKKYNQVF MTMDGKLKIK IDYTVDDSVV DATA SEQUENCE EGDYFTVDFG KYIHPGTSRK PYRVNNIHDA NGRTIAIGSY DSATNTAKYT DATA SEQUENCE FTNYVDIYNN VRGSFSLLSW PFKELVTTDK QSVPVGITVA GEDYTQNVIF DATA SEQUENCE NYGNRTVPVI SDINYLTKDF AEFTTYINQN RAFNTGSKVR LSGQGFKFTS DATA SEQUENCE PDEIEVYKVL NNSQFRDSFS PDYANLTQVR NPKIIINSDG SATVDLGDIG DATA SEQUENCE TLGYIIRSKP NTLPDFSGIG VLKSEYTFTN NKNQRDTRAH ASSIQFVRAE DATA SEQUENCE LAGFGGFGGY VWFDXXXXXX XXXXXAAAAG ITVNLLDPTG IRLATTTTDI DATA SEQUENCE TGHYNFDNLT NGNYLVEFVM PEGYIPTXXX XXXXXXXXDV VFENGRYIAH DATA SEQUENCE VTIKXXXNMT IDAGLVSD 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 392 N HA 0.000 nan 4.740 nan 0.000 0.220 392 N C 0.000 175.500 175.510 -0.017 0.000 1.280 392 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 392 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 393 Q N 0.464 120.272 119.800 0.013 0.000 2.348 393 Q HA 0.409 4.745 4.340 -0.008 0.000 0.271 393 Q C 0.745 176.775 176.000 0.050 0.000 1.067 393 Q CA -0.570 55.251 55.803 0.029 0.000 0.839 393 Q CB 2.184 30.989 28.738 0.111 0.000 1.354 393 Q HN 0.855 nan 8.270 nan 0.000 0.447 394 S N -0.873 114.863 115.700 0.059 0.000 2.478 394 S HA 0.275 4.740 4.470 -0.008 0.000 0.222 394 S C 0.781 175.455 174.600 0.123 0.000 1.008 394 S CA 0.506 58.751 58.200 0.075 0.000 0.928 394 S CB 0.359 63.594 63.200 0.058 0.000 0.781 394 S HN 0.698 nan 8.310 nan 0.000 0.518 395 G N 1.065 109.981 108.800 0.193 0.000 2.619 395 G HA2 0.561 4.517 3.960 -0.008 0.000 0.305 395 G HA3 0.561 4.517 3.960 -0.008 0.000 0.305 395 G C -1.542 173.494 174.900 0.227 0.000 1.330 395 G CA -1.212 44.007 45.100 0.197 0.000 0.789 395 G HN 0.461 nan 8.290 nan 0.000 0.487 396 R N -0.656 119.909 120.500 0.107 0.000 2.573 396 R HA 0.475 4.810 4.340 -0.008 0.000 0.272 396 R C -0.378 175.725 176.300 -0.328 0.000 1.009 396 R CA -0.734 55.369 56.100 0.005 0.000 1.059 396 R CB 1.131 31.448 30.300 0.028 0.000 1.112 396 R HN 0.440 nan 8.270 nan 0.000 0.517 397 N N 0.901 119.334 118.700 -0.444 0.000 2.429 397 N HA -0.003 4.733 4.740 -0.008 0.000 0.271 397 N C 0.319 175.709 175.510 -0.200 0.000 1.272 397 N CA -0.292 52.374 53.050 -0.639 0.000 0.921 397 N CB 0.717 39.051 38.487 -0.255 0.000 1.128 397 N HN 0.535 nan 8.380 nan 0.000 0.481 398 V N 1.058 120.856 119.914 -0.193 0.000 2.982 398 V HA 0.319 4.434 4.120 -0.008 0.000 0.368 398 V C 1.009 177.046 176.094 -0.095 0.000 1.350 398 V CA -0.596 61.637 62.300 -0.111 0.000 1.251 398 V CB 0.103 31.865 31.823 -0.102 0.000 1.284 398 V HN 0.555 nan 8.190 nan 0.000 0.533 399 N N 3.003 121.725 118.700 0.036 0.000 2.094 399 N HA -0.215 4.521 4.740 -0.008 0.000 0.191 399 N C 1.852 177.341 175.510 -0.035 0.000 1.023 399 N CA 2.337 55.424 53.050 0.061 0.000 0.857 399 N CB -0.483 38.079 38.487 0.125 0.000 1.013 399 N HN 0.940 nan 8.380 nan 0.000 0.426 400 H N -1.101 117.926 119.070 -0.071 0.000 2.524 400 H HA 0.034 4.585 4.556 -0.008 0.000 0.282 400 H C 1.201 176.405 175.328 -0.206 0.000 1.016 400 H CA 0.509 56.513 56.048 -0.073 0.000 1.270 400 H CB -0.191 29.564 29.762 -0.013 0.000 1.394 400 H HN 0.087 nan 8.280 nan 0.000 0.568 401 L N 1.228 121.965 121.223 -0.810 0.000 2.640 401 L HA 0.200 4.535 4.340 -0.008 0.000 0.230 401 L C 0.172 176.429 176.870 -1.021 0.000 1.123 401 L CA 0.014 54.344 54.840 -0.850 0.000 0.900 401 L CB 0.626 42.286 42.059 -0.666 0.000 1.146 401 L HN 0.000 nan 8.230 nan 0.000 0.484 402 V N 0.450 119.872 119.914 -0.820 0.000 2.334 402 V HA 0.316 4.431 4.120 -0.008 0.000 0.281 402 V C -0.597 175.122 176.094 -0.624 0.000 1.016 402 V CA -0.595 61.299 62.300 -0.677 0.000 0.832 402 V CB 0.950 32.454 31.823 -0.532 0.000 0.999 402 V HN -0.054 nan 8.190 nan 0.000 0.439 403 F N 3.691 123.607 119.950 -0.056 0.000 2.385 403 F HA 0.794 5.317 4.527 -0.007 0.000 0.360 403 F C 0.535 176.322 175.800 -0.022 0.000 1.122 403 F CA -0.532 57.448 58.000 -0.034 0.000 1.090 403 F CB 1.247 40.231 39.000 -0.026 0.000 1.150 403 F HN 0.524 nan 8.300 nan 0.000 0.472 404 A N 3.300 126.181 122.820 0.102 0.000 2.435 404 A HA 0.769 5.084 4.320 -0.008 0.000 0.304 404 A C -0.958 176.629 177.584 0.005 0.000 1.064 404 A CA -0.895 51.167 52.037 0.041 0.000 0.727 404 A CB 1.412 20.398 19.000 -0.024 0.000 1.284 404 A HN 0.630 nan 8.150 nan 0.000 0.415 405 N N 1.094 119.770 118.700 -0.041 0.000 2.314 405 N HA 0.629 5.365 4.740 -0.008 0.000 0.294 405 N C -0.818 174.572 175.510 -0.201 0.000 1.029 405 N CA -0.109 52.879 53.050 -0.103 0.000 0.845 405 N CB 2.128 40.567 38.487 -0.081 0.000 1.321 405 N HN 0.842 nan 8.380 nan 0.000 0.481 406 T N -1.587 112.751 114.554 -0.360 0.000 2.893 406 T HA 0.812 5.157 4.350 -0.008 0.000 0.291 406 T C -0.356 173.837 174.700 -0.846 0.000 1.028 406 T CA -0.595 61.185 62.100 -0.535 0.000 0.995 406 T CB 1.333 69.885 68.868 -0.527 0.000 1.051 406 T HN 0.435 nan 8.240 nan 0.000 0.470 407 S N 1.410 116.767 115.700 -0.571 0.000 2.607 407 S HA 0.724 5.189 4.470 -0.008 0.000 0.273 407 S C -1.900 172.649 174.600 -0.085 0.000 1.148 407 S CA -0.973 56.967 58.200 -0.434 0.000 0.833 407 S CB 0.992 64.074 63.200 -0.196 0.000 1.130 407 S HN 0.693 nan 8.310 nan 0.000 0.470 408 Y N 0.556 120.879 120.300 0.038 0.000 2.446 408 Y HA 0.728 5.274 4.550 -0.007 0.000 0.338 408 Y C 0.344 176.257 175.900 0.022 0.000 1.055 408 Y CA -1.474 56.660 58.100 0.057 0.000 1.101 408 Y CB 1.317 39.849 38.460 0.119 0.000 1.221 408 Y HN 0.905 nan 8.280 nan 0.000 0.460 409 E N 2.528 122.835 120.200 0.179 0.000 2.241 409 E HA 0.441 4.787 4.350 -0.008 0.000 0.263 409 E C -1.414 175.214 176.600 0.045 0.000 0.882 409 E CA -0.555 55.895 56.400 0.084 0.000 0.769 409 E CB 1.276 31.005 29.700 0.048 0.000 1.185 409 E HN 0.639 nan 8.360 nan 0.000 0.415 410 I N 5.759 126.337 120.570 0.013 0.000 2.436 410 I HA 0.112 4.277 4.170 -0.008 0.000 0.289 410 I C -0.019 176.087 176.117 -0.019 0.000 1.083 410 I CA 0.129 61.411 61.300 -0.030 0.000 1.372 410 I CB 0.242 38.197 38.000 -0.074 0.000 1.408 410 I HN 0.377 nan 8.210 nan 0.000 0.516 411 L N 5.829 127.052 121.223 0.000 0.000 2.332 411 L HA 0.886 5.221 4.340 -0.008 0.000 0.269 411 L C 0.662 177.545 176.870 0.022 0.000 1.016 411 L CA -0.526 54.322 54.840 0.013 0.000 0.809 411 L CB 1.590 43.668 42.059 0.031 0.000 1.280 411 L HN 0.840 nan 8.230 nan 0.000 0.447 412 G N 0.119 108.934 108.800 0.025 0.000 2.483 412 G HA2 -0.097 3.858 3.960 -0.008 0.000 0.521 412 G HA3 -0.097 3.858 3.960 -0.008 0.000 0.521 412 G C 0.402 175.303 174.900 0.001 0.000 1.278 412 G CA -0.374 44.754 45.100 0.046 0.000 0.965 412 G HN 0.963 nan 8.290 nan 0.000 0.504 413 G N -0.329 108.491 108.800 0.033 0.000 2.776 413 G HA2 0.416 4.371 3.960 -0.008 0.000 0.209 413 G HA3 0.416 4.371 3.960 -0.008 0.000 0.209 413 G C 1.321 176.061 174.900 -0.267 0.000 1.145 413 G CA 1.460 46.558 45.100 -0.003 0.000 0.791 413 G HN 1.790 nan 8.290 nan 0.000 0.530 414 G N -0.124 108.371 108.800 -0.509 0.000 3.233 414 G HA2 0.130 4.086 3.960 -0.008 0.000 0.234 414 G HA3 0.130 4.086 3.960 -0.008 0.000 0.234 414 G C 1.356 175.995 174.900 -0.435 0.000 1.137 414 G CA -0.103 44.320 45.100 -1.129 0.000 0.763 414 G HN 0.343 nan 8.290 nan 0.000 0.549 415 K N 0.898 121.164 120.400 -0.223 0.000 2.059 415 K HA -0.167 4.148 4.320 -0.008 0.000 0.212 415 K C 2.134 178.656 176.600 -0.129 0.000 1.050 415 K CA 1.407 57.615 56.287 -0.131 0.000 0.927 415 K CB -0.071 32.378 32.500 -0.084 0.000 0.714 415 K HN 0.229 nan 8.250 nan 0.000 0.447 416 K N -0.522 119.794 120.400 -0.140 0.000 2.362 416 K HA -0.133 4.182 4.320 -0.008 0.000 0.200 416 K C 1.140 177.505 176.600 -0.391 0.000 1.046 416 K CA 1.135 57.272 56.287 -0.250 0.000 0.952 416 K CB 0.033 32.348 32.500 -0.309 0.000 0.753 416 K HN 0.279 nan 8.250 nan 0.000 0.466 417 Y N -0.312 119.862 120.300 -0.209 0.000 2.481 417 Y HA 0.131 4.676 4.550 -0.007 0.000 0.247 417 Y C 0.160 175.998 175.900 -0.104 0.000 1.151 417 Y CA -0.714 57.304 58.100 -0.137 0.000 1.238 417 Y CB 0.316 38.698 38.460 -0.130 0.000 1.179 417 Y HN 0.046 nan 8.280 nan 0.000 0.524 418 N N 1.740 120.425 118.700 -0.023 0.000 2.740 418 N HA -0.237 4.499 4.740 -0.008 0.000 0.248 418 N C -1.097 174.388 175.510 -0.043 0.000 1.062 418 N CA 0.824 53.850 53.050 -0.039 0.000 0.704 418 N CB -0.856 37.615 38.487 -0.026 0.000 0.968 418 N HN 0.538 nan 8.380 nan 0.000 0.547 419 Q N -1.029 118.732 119.800 -0.064 0.000 2.345 419 Q HA 0.472 4.807 4.340 -0.008 0.000 0.275 419 Q C -0.797 175.157 176.000 -0.076 0.000 1.063 419 Q CA -1.009 54.772 55.803 -0.037 0.000 0.819 419 Q CB 2.141 31.005 28.738 0.209 0.000 1.356 419 Q HN 0.047 nan 8.270 nan 0.000 0.418 420 V N 2.917 122.721 119.914 -0.184 0.000 2.381 420 V HA 0.106 4.221 4.120 -0.008 0.000 0.257 420 V C -0.543 175.630 176.094 0.130 0.000 1.057 420 V CA 0.174 62.400 62.300 -0.124 0.000 1.013 420 V CB -0.567 31.033 31.823 -0.372 0.000 1.069 420 V HN 0.560 nan 8.190 nan 0.000 0.484 421 F N 6.105 125.997 119.950 -0.096 0.000 2.464 421 F HA 0.307 4.829 4.527 -0.008 0.000 0.353 421 F C 1.301 177.070 175.800 -0.052 0.000 1.191 421 F CA -0.935 57.019 58.000 -0.077 0.000 1.147 421 F CB 0.947 39.927 39.000 -0.034 0.000 1.294 421 F HN 0.444 nan 8.300 nan 0.000 0.583 422 M N 1.039 120.604 119.600 -0.059 0.000 2.460 422 M HA -0.090 4.385 4.480 -0.008 0.000 0.263 422 M C 1.679 178.029 176.300 0.083 0.000 1.071 422 M CA 1.102 56.316 55.300 -0.144 0.000 1.096 422 M CB -1.159 31.075 32.600 -0.611 0.000 1.408 422 M HN 0.501 nan 8.290 nan 0.000 0.463 423 T N -4.347 110.269 114.554 0.104 0.000 3.044 423 T HA 0.295 4.640 4.350 -0.008 0.000 0.260 423 T C 0.977 175.776 174.700 0.164 0.000 1.019 423 T CA -0.148 62.041 62.100 0.149 0.000 0.921 423 T CB 0.172 69.110 68.868 0.117 0.000 1.053 423 T HN 0.212 nan 8.240 nan 0.000 0.533 424 M N 2.122 121.842 119.600 0.200 0.000 3.043 424 M HA 0.297 4.772 4.480 -0.008 0.000 0.309 424 M C -0.199 176.224 176.300 0.205 0.000 1.202 424 M CA -0.077 55.352 55.300 0.215 0.000 0.869 424 M CB 0.102 32.881 32.600 0.298 0.000 1.327 424 M HN 0.088 nan 8.290 nan 0.000 0.524 425 D N 1.245 121.772 120.400 0.211 0.000 3.012 425 D HA -0.110 4.525 4.640 -0.008 0.000 0.222 425 D C 0.426 176.856 176.300 0.217 0.000 1.167 425 D CA 1.050 55.168 54.000 0.197 0.000 0.854 425 D CB -0.259 40.619 40.800 0.129 0.000 1.107 425 D HN 0.699 nan 8.370 nan 0.000 0.421 426 G N 0.673 109.630 108.800 0.263 0.000 2.483 426 G HA2 0.455 4.410 3.960 -0.008 0.000 0.248 426 G HA3 0.455 4.410 3.960 -0.008 0.000 0.248 426 G C 0.004 175.123 174.900 0.365 0.000 1.248 426 G CA 0.106 45.346 45.100 0.233 0.000 0.838 426 G HN 0.344 nan 8.290 nan 0.000 0.566 427 K N 0.319 120.871 120.400 0.253 0.000 2.597 427 K HA 0.467 4.783 4.320 -0.008 0.000 0.282 427 K C -1.960 174.723 176.600 0.138 0.000 0.975 427 K CA -1.129 55.346 56.287 0.314 0.000 0.867 427 K CB 1.603 34.248 32.500 0.240 0.000 1.465 427 K HN 0.351 nan 8.250 nan 0.000 0.417 428 L N 1.752 123.052 121.223 0.127 0.000 2.265 428 L HA 0.383 4.719 4.340 -0.008 0.000 0.289 428 L C -0.544 176.333 176.870 0.011 0.000 1.033 428 L CA -0.049 54.799 54.840 0.014 0.000 0.814 428 L CB 0.978 43.007 42.059 -0.050 0.000 1.203 428 L HN 0.682 nan 8.230 nan 0.000 0.423 429 K N 5.552 125.968 120.400 0.027 0.000 2.258 429 K HA 0.478 4.793 4.320 -0.008 0.000 0.284 429 K C -1.006 175.647 176.600 0.089 0.000 1.051 429 K CA -0.372 55.944 56.287 0.049 0.000 0.923 429 K CB 0.593 33.120 32.500 0.045 0.000 1.046 429 K HN 0.636 nan 8.250 nan 0.000 0.474 430 I N 5.145 125.776 120.570 0.102 0.000 2.330 430 I HA 0.222 4.387 4.170 -0.008 0.000 0.289 430 I C -0.403 175.728 176.117 0.023 0.000 1.001 430 I CA -0.664 60.730 61.300 0.155 0.000 1.193 430 I CB 1.474 39.597 38.000 0.204 0.000 1.345 430 I HN 0.399 nan 8.210 nan 0.000 0.461 431 K N 7.524 127.908 120.400 -0.027 0.000 2.235 431 K HA 0.675 4.991 4.320 -0.008 0.000 0.266 431 K C -0.919 175.533 176.600 -0.246 0.000 0.980 431 K CA -0.465 55.741 56.287 -0.135 0.000 0.849 431 K CB 2.103 34.554 32.500 -0.082 0.000 1.098 431 K HN 0.490 nan 8.250 nan 0.000 0.445 432 I N 2.987 123.313 120.570 -0.406 0.000 2.411 432 I HA 0.163 4.328 4.170 -0.008 0.000 0.284 432 I C -0.789 175.199 176.117 -0.215 0.000 1.012 432 I CA -0.858 60.193 61.300 -0.416 0.000 1.119 432 I CB 1.632 39.198 38.000 -0.723 0.000 1.261 432 I HN 0.449 nan 8.210 nan 0.000 0.448 433 D N 6.731 127.070 120.400 -0.102 0.000 2.225 433 D HA 0.393 5.029 4.640 -0.008 0.000 0.248 433 D C -0.924 175.412 176.300 0.059 0.000 1.096 433 D CA 0.177 54.157 54.000 -0.033 0.000 0.863 433 D CB 1.571 42.330 40.800 -0.069 0.000 1.156 433 D HN 0.408 nan 8.370 nan 0.000 0.450 434 Y N -1.808 118.471 120.300 -0.035 0.000 2.562 434 Y HA 0.652 5.198 4.550 -0.007 0.000 0.345 434 Y C -1.059 174.845 175.900 0.007 0.000 1.045 434 Y CA -0.970 57.109 58.100 -0.034 0.000 1.028 434 Y CB 1.328 39.743 38.460 -0.075 0.000 1.297 434 Y HN 0.054 nan 8.280 nan 0.000 0.463 435 T N 3.282 117.920 114.554 0.140 0.000 2.863 435 T HA 0.557 4.902 4.350 -0.008 0.000 0.285 435 T C -1.269 173.543 174.700 0.186 0.000 1.009 435 T CA -0.757 61.422 62.100 0.132 0.000 0.989 435 T CB 1.620 70.600 68.868 0.187 0.000 1.004 435 T HN 0.942 nan 8.240 nan 0.000 0.455 436 V N 2.218 122.206 119.914 0.122 0.000 2.495 436 V HA 0.476 4.592 4.120 -0.008 0.000 0.298 436 V C -0.190 175.887 176.094 -0.028 0.000 1.031 436 V CA -0.838 61.436 62.300 -0.044 0.000 0.871 436 V CB 1.613 33.345 31.823 -0.152 0.000 0.988 436 V HN 0.943 nan 8.190 nan 0.000 0.432 437 D N 3.938 124.291 120.400 -0.079 0.000 2.423 437 D HA -0.001 4.634 4.640 -0.008 0.000 0.238 437 D C 0.535 176.808 176.300 -0.045 0.000 1.142 437 D CA 0.128 54.147 54.000 0.031 0.000 0.884 437 D CB 1.375 42.187 40.800 0.020 0.000 1.199 437 D HN 0.730 nan 8.370 nan 0.000 0.438 438 D N 1.286 121.686 120.400 0.000 0.000 2.263 438 D HA -0.139 4.496 4.640 -0.008 0.000 0.208 438 D C 1.784 178.064 176.300 -0.033 0.000 0.971 438 D CA 0.789 54.780 54.000 -0.015 0.000 0.867 438 D CB 0.112 40.915 40.800 0.006 0.000 0.929 438 D HN 0.414 nan 8.370 nan 0.000 0.492 439 S N -0.110 115.570 115.700 -0.033 0.000 2.561 439 S HA -0.007 4.459 4.470 -0.008 0.000 0.225 439 S C 1.051 175.616 174.600 -0.059 0.000 0.977 439 S CA -0.206 57.976 58.200 -0.031 0.000 0.926 439 S CB -0.119 63.075 63.200 -0.010 0.000 0.769 439 S HN -0.095 nan 8.310 nan 0.000 0.533 440 V N 3.342 123.186 119.914 -0.117 0.000 2.572 440 V HA 0.372 4.487 4.120 -0.008 0.000 0.291 440 V C 0.508 176.538 176.094 -0.106 0.000 1.039 440 V CA -0.234 61.970 62.300 -0.160 0.000 1.055 440 V CB 0.754 32.358 31.823 -0.365 0.000 0.969 440 V HN 0.478 nan 8.190 nan 0.000 0.482 441 V N 1.896 121.791 119.914 -0.032 0.000 3.103 441 V HA 0.614 4.729 4.120 -0.008 0.000 0.318 441 V C 0.068 176.216 176.094 0.090 0.000 1.114 441 V CA -1.118 61.195 62.300 0.021 0.000 1.020 441 V CB 1.695 33.537 31.823 0.032 0.000 1.085 441 V HN 0.862 nan 8.190 nan 0.000 0.446 442 E N 0.446 120.710 120.200 0.107 0.000 2.529 442 E HA 0.339 4.685 4.350 -0.008 0.000 0.259 442 E C 1.163 177.854 176.600 0.152 0.000 0.966 442 E CA 1.282 57.772 56.400 0.151 0.000 0.937 442 E CB 0.127 29.896 29.700 0.115 0.000 0.923 442 E HN 1.629 nan 8.360 nan 0.000 0.468 443 G N 4.244 113.159 108.800 0.191 0.000 2.279 443 G HA2 -0.223 3.732 3.960 -0.008 0.000 0.223 443 G HA3 -0.223 3.732 3.960 -0.008 0.000 0.223 443 G C -0.045 175.005 174.900 0.249 0.000 1.015 443 G CA 0.057 45.263 45.100 0.176 0.000 0.621 443 G HN 0.654 nan 8.290 nan 0.000 0.506 444 D N 0.592 121.154 120.400 0.270 0.000 2.400 444 D HA 0.518 5.154 4.640 -0.008 0.000 0.238 444 D C 0.344 176.905 176.300 0.435 0.000 1.157 444 D CA 1.105 55.281 54.000 0.294 0.000 0.889 444 D CB 0.408 41.342 40.800 0.223 0.000 1.199 444 D HN 0.707 nan 8.370 nan 0.000 0.436 445 Y N -0.977 119.459 120.300 0.228 0.000 2.562 445 Y HA 0.597 5.143 4.550 -0.007 0.000 0.345 445 Y C -1.215 174.796 175.900 0.184 0.000 1.045 445 Y CA -1.577 56.573 58.100 0.084 0.000 1.028 445 Y CB 0.841 39.273 38.460 -0.046 0.000 1.297 445 Y HN 0.274 nan 8.280 nan 0.000 0.463 446 F N 0.130 120.135 119.950 0.092 0.000 2.575 446 F HA 0.956 5.479 4.527 -0.007 0.000 0.330 446 F C -0.612 175.316 175.800 0.213 0.000 1.056 446 F CA -0.784 57.270 58.000 0.090 0.000 0.964 446 F CB 1.839 40.863 39.000 0.041 0.000 1.258 446 F HN 0.730 nan 8.300 nan 0.000 0.484 447 T N -0.460 114.258 114.554 0.274 0.000 2.912 447 T HA 0.752 5.098 4.350 -0.008 0.000 0.288 447 T C -1.285 173.554 174.700 0.231 0.000 1.030 447 T CA -0.818 61.382 62.100 0.166 0.000 1.020 447 T CB 1.578 70.557 68.868 0.184 0.000 1.056 447 T HN 0.695 nan 8.240 nan 0.000 0.480 448 V N 2.510 122.510 119.914 0.144 0.000 2.349 448 V HA 0.359 4.474 4.120 -0.008 0.000 0.284 448 V C -0.575 175.442 176.094 -0.128 0.000 1.014 448 V CA -0.800 61.507 62.300 0.012 0.000 0.826 448 V CB 1.197 33.008 31.823 -0.020 0.000 1.009 448 V HN 1.024 nan 8.190 nan 0.000 0.431 449 D N 3.669 124.041 120.400 -0.047 0.000 2.339 449 D HA 0.259 4.894 4.640 -0.008 0.000 0.241 449 D C 0.458 176.766 176.300 0.014 0.000 1.183 449 D CA -0.225 53.809 54.000 0.056 0.000 0.859 449 D CB 1.047 41.910 40.800 0.105 0.000 1.067 449 D HN 0.400 nan 8.370 nan 0.000 0.484 450 F N 2.496 122.593 119.950 0.245 0.000 2.811 450 F HA 0.195 4.718 4.527 -0.007 0.000 0.301 450 F C 2.017 177.963 175.800 0.242 0.000 1.151 450 F CA 0.595 58.740 58.000 0.242 0.000 1.412 450 F CB -0.137 39.008 39.000 0.242 0.000 1.113 450 F HN 0.637 nan 8.300 nan 0.000 0.579 451 G N 1.430 110.430 108.800 0.333 0.000 2.539 451 G HA2 -0.363 3.592 3.960 -0.008 0.000 0.256 451 G HA3 -0.363 3.592 3.960 -0.008 0.000 0.256 451 G C 0.969 176.005 174.900 0.227 0.000 1.233 451 G CA 0.326 45.576 45.100 0.250 0.000 0.936 451 G HN 0.417 nan 8.290 nan 0.000 0.571 452 K N -1.021 119.438 120.400 0.099 0.000 2.354 452 K HA 0.407 4.723 4.320 -0.008 0.000 0.194 452 K C 1.838 178.410 176.600 -0.046 0.000 1.045 452 K CA 1.080 57.303 56.287 -0.108 0.000 1.026 452 K CB 0.371 32.628 32.500 -0.405 0.000 0.866 452 K HN 0.489 nan 8.250 nan 0.000 0.530 453 Y N 1.998 122.488 120.300 0.317 0.000 2.522 453 Y HA 0.316 4.862 4.550 -0.008 0.000 0.277 453 Y C 1.231 177.216 175.900 0.141 0.000 1.104 453 Y CA -0.766 57.489 58.100 0.257 0.000 1.260 453 Y CB 0.448 38.986 38.460 0.131 0.000 1.151 453 Y HN 0.035 nan 8.280 nan 0.000 0.539 454 I N -1.771 118.919 120.570 0.201 0.000 3.108 454 I HA 0.685 4.851 4.170 -0.008 0.000 0.312 454 I C -0.888 175.025 176.117 -0.340 0.000 1.095 454 I CA -1.229 59.944 61.300 -0.211 0.000 1.000 454 I CB 2.362 40.313 38.000 -0.082 0.000 1.229 454 I HN 0.009 nan 8.210 nan 0.000 0.454 455 H N -0.199 118.496 119.070 -0.626 0.000 2.961 455 H HA 0.709 5.261 4.556 -0.006 0.000 0.371 455 H C -3.159 171.633 175.328 -0.893 0.000 1.190 455 H CA -2.421 53.163 56.048 -0.774 0.000 1.138 455 H CB 1.394 30.583 29.762 -0.955 0.000 1.816 455 H HN 0.379 nan 8.280 nan 0.000 0.551 456 P HA 0.336 nan 4.420 nan 0.000 0.272 456 P C 0.484 177.481 177.300 -0.504 0.000 1.230 456 P CA 1.150 63.764 63.100 -0.811 0.000 0.788 456 P CB 0.770 31.896 31.700 -0.957 0.000 0.949 457 G N 0.668 109.278 108.800 -0.316 0.000 2.795 457 G HA2 -0.039 3.916 3.960 -0.008 0.000 0.664 457 G HA3 -0.039 3.916 3.960 -0.008 0.000 0.664 457 G C 0.263 174.985 174.900 -0.298 0.000 1.381 457 G CA 0.061 45.035 45.100 -0.209 0.000 0.853 457 G HN 0.773 nan 8.290 nan 0.000 0.545 458 T N -3.983 110.353 114.554 -0.363 0.000 2.638 458 T HA 0.540 4.885 4.350 -0.008 0.000 0.169 458 T C 2.402 176.640 174.700 -0.771 0.000 0.790 458 T CA 1.723 63.275 62.100 -0.913 0.000 1.151 458 T CB -0.224 67.878 68.868 -1.277 0.000 2.581 458 T HN 1.990 nan 8.240 nan 0.000 0.391 459 S N 0.358 115.492 115.700 -0.943 0.000 2.558 459 S HA 0.302 4.767 4.470 -0.008 0.000 0.217 459 S C 0.766 175.336 174.600 -0.050 0.000 0.975 459 S CA -0.553 57.374 58.200 -0.456 0.000 0.912 459 S CB -0.407 62.539 63.200 -0.423 0.000 0.776 459 S HN 0.448 nan 8.310 nan 0.000 0.526 460 R N 1.159 121.616 120.500 -0.071 0.000 2.387 460 R HA 0.556 4.892 4.340 -0.008 0.000 0.314 460 R C -0.936 175.328 176.300 -0.059 0.000 0.958 460 R CA -0.416 55.645 56.100 -0.066 0.000 0.846 460 R CB 1.373 31.592 30.300 -0.135 0.000 1.147 460 R HN 0.166 nan 8.270 nan 0.000 0.447 461 K N 3.134 123.423 120.400 -0.184 0.000 2.118 461 K HA 0.418 4.734 4.320 -0.008 0.000 0.254 461 K C -2.226 174.212 176.600 -0.271 0.000 0.961 461 K CA -1.843 54.198 56.287 -0.409 0.000 0.876 461 K CB 1.238 33.423 32.500 -0.524 0.000 1.077 461 K HN 0.316 nan 8.250 nan 0.000 0.440 462 P HA 0.077 nan 4.420 nan 0.000 0.276 462 P C -1.124 176.032 177.300 -0.239 0.000 1.244 462 P CA -0.284 62.620 63.100 -0.327 0.000 0.801 462 P CB 0.394 32.020 31.700 -0.123 0.000 1.006 463 Y N 0.820 121.093 120.300 -0.044 0.000 2.346 463 Y HA 0.439 4.985 4.550 -0.005 0.000 0.330 463 Y C 1.444 177.308 175.900 -0.060 0.000 1.178 463 Y CA 0.246 58.265 58.100 -0.134 0.000 1.331 463 Y CB 0.380 38.668 38.460 -0.287 0.000 1.253 463 Y HN 0.307 nan 8.280 nan 0.000 0.529 464 R N 0.294 120.805 120.500 0.018 0.000 2.739 464 R HA 0.733 5.068 4.340 -0.008 0.000 0.271 464 R C -1.455 174.825 176.300 -0.033 0.000 1.010 464 R CA -1.032 55.101 56.100 0.055 0.000 0.897 464 R CB 2.331 32.685 30.300 0.090 0.000 1.236 464 R HN 0.540 nan 8.270 nan 0.000 0.466 465 V N -0.761 119.174 119.914 0.035 0.000 2.881 465 V HA 0.638 4.754 4.120 -0.008 0.000 0.316 465 V C -0.433 175.714 176.094 0.088 0.000 1.070 465 V CA -0.978 61.359 62.300 0.062 0.000 0.976 465 V CB 1.978 33.850 31.823 0.081 0.000 1.038 465 V HN 0.628 nan 8.190 nan 0.000 0.446 466 N N 2.099 120.880 118.700 0.136 0.000 2.495 466 N HA 0.357 5.093 4.740 -0.008 0.000 0.280 466 N C -0.607 174.965 175.510 0.104 0.000 1.168 466 N CA -0.563 52.562 53.050 0.125 0.000 0.978 466 N CB 0.771 39.345 38.487 0.144 0.000 1.191 466 N HN 0.752 nan 8.380 nan 0.000 0.497 467 N N 0.691 119.420 118.700 0.048 0.000 2.416 467 N HA 0.163 4.898 4.740 -0.008 0.000 0.246 467 N C -0.018 175.348 175.510 -0.239 0.000 1.260 467 N CA 0.162 53.147 53.050 -0.108 0.000 0.897 467 N CB 0.762 39.138 38.487 -0.184 0.000 1.110 467 N HN 0.379 nan 8.380 nan 0.000 0.439 468 I N 1.488 121.833 120.570 -0.375 0.000 2.353 468 I HA 0.207 4.372 4.170 -0.008 0.000 0.293 468 I C 0.099 175.949 176.117 -0.445 0.000 0.992 468 I CA -0.414 60.675 61.300 -0.351 0.000 1.268 468 I CB 0.591 38.320 38.000 -0.452 0.000 1.387 468 I HN 0.381 nan 8.210 nan 0.000 0.478 469 H N 2.205 121.260 119.070 -0.025 0.000 2.797 469 H HA 0.383 4.934 4.556 -0.008 0.000 0.362 469 H C -0.722 174.574 175.328 -0.053 0.000 1.183 469 H CA -0.877 55.140 56.048 -0.051 0.000 1.197 469 H CB 1.178 30.928 29.762 -0.020 0.000 1.835 469 H HN 0.608 nan 8.280 nan 0.000 0.567 470 D N -0.182 120.239 120.400 0.035 0.000 2.511 470 D HA 0.231 4.867 4.640 -0.008 0.000 0.276 470 D C 1.132 177.457 176.300 0.041 0.000 1.220 470 D CA -0.343 53.658 54.000 0.001 0.000 1.077 470 D CB 0.188 40.971 40.800 -0.027 0.000 1.126 470 D HN 0.539 nan 8.370 nan 0.000 0.583 471 A N -0.596 122.234 122.820 0.016 0.000 2.070 471 A HA -0.149 4.166 4.320 -0.008 0.000 0.220 471 A C 1.392 178.984 177.584 0.014 0.000 1.159 471 A CA 0.992 53.036 52.037 0.011 0.000 0.656 471 A CB -0.652 18.346 19.000 -0.002 0.000 0.800 471 A HN 0.528 nan 8.150 nan 0.000 0.453 472 N N -1.246 117.470 118.700 0.026 0.000 2.236 472 N HA 0.201 4.936 4.740 -0.008 0.000 0.196 472 N C 1.029 176.558 175.510 0.033 0.000 1.114 472 N CA 0.919 53.987 53.050 0.029 0.000 0.859 472 N CB 0.744 39.257 38.487 0.042 0.000 0.982 472 N HN 0.584 nan 8.380 nan 0.000 0.493 473 G N 1.119 109.941 108.800 0.036 0.000 2.157 473 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.248 473 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.248 473 G C 0.001 174.983 174.900 0.137 0.000 0.979 473 G CA -0.399 44.702 45.100 0.001 0.000 0.650 473 G HN 0.180 nan 8.290 nan 0.000 0.529 474 R N 1.048 121.656 120.500 0.180 0.000 2.442 474 R HA 0.333 4.669 4.340 -0.008 0.000 0.291 474 R C 0.020 176.426 176.300 0.175 0.000 1.069 474 R CA 0.131 56.377 56.100 0.244 0.000 1.022 474 R CB 0.305 30.841 30.300 0.393 0.000 0.976 474 R HN 0.198 nan 8.270 nan 0.000 0.443 475 T N 4.442 119.092 114.554 0.161 0.000 2.738 475 T HA 0.147 4.492 4.350 -0.008 0.000 0.293 475 T C 1.886 176.501 174.700 -0.143 0.000 0.913 475 T CA -0.083 61.967 62.100 -0.083 0.000 1.103 475 T CB 0.347 69.180 68.868 -0.058 0.000 0.880 475 T HN 0.436 nan 8.240 nan 0.000 0.526 476 I N 1.797 122.176 120.570 -0.319 0.000 2.339 476 I HA 0.181 4.346 4.170 -0.008 0.000 0.245 476 I C 1.348 177.471 176.117 0.011 0.000 1.096 476 I CA 0.507 61.641 61.300 -0.276 0.000 1.408 476 I CB 0.081 37.919 38.000 -0.270 0.000 1.092 476 I HN 0.604 nan 8.210 nan 0.000 0.423 477 A N 0.386 123.118 122.820 -0.147 0.000 2.520 477 A HA 0.671 4.987 4.320 -0.008 0.000 0.298 477 A C -0.907 176.567 177.584 -0.184 0.000 1.051 477 A CA -0.515 51.403 52.037 -0.198 0.000 0.690 477 A CB 0.933 19.655 19.000 -0.464 0.000 1.281 477 A HN 0.067 nan 8.150 nan 0.000 0.402 478 I N 1.851 122.338 120.570 -0.138 0.000 2.441 478 I HA 0.417 4.583 4.170 -0.008 0.000 0.287 478 I C 1.093 177.105 176.117 -0.174 0.000 1.049 478 I CA 0.322 61.553 61.300 -0.115 0.000 1.381 478 I CB 1.444 39.399 38.000 -0.074 0.000 1.409 478 I HN 0.706 nan 8.210 nan 0.000 0.523 479 G N 4.093 112.799 108.800 -0.157 0.000 2.332 479 G HA2 0.571 4.526 3.960 -0.008 0.000 0.310 479 G HA3 0.571 4.526 3.960 -0.008 0.000 0.310 479 G C -0.638 174.120 174.900 -0.237 0.000 1.123 479 G CA -0.326 44.572 45.100 -0.337 0.000 0.873 479 G HN 0.645 nan 8.290 nan 0.000 0.460 480 S N 1.075 116.582 115.700 -0.320 0.000 2.541 480 S HA 0.650 5.115 4.470 -0.008 0.000 0.280 480 S C -1.456 173.093 174.600 -0.085 0.000 1.112 480 S CA -0.901 57.206 58.200 -0.156 0.000 0.925 480 S CB 1.945 65.035 63.200 -0.184 0.000 1.067 480 S HN 0.741 nan 8.310 nan 0.000 0.479 481 Y N 1.435 121.676 120.300 -0.099 0.000 2.364 481 Y HA 0.619 5.164 4.550 -0.009 0.000 0.340 481 Y C -1.158 174.732 175.900 -0.015 0.000 0.975 481 Y CA -0.814 57.266 58.100 -0.034 0.000 1.089 481 Y CB 1.796 40.269 38.460 0.022 0.000 1.192 481 Y HN 0.894 nan 8.280 nan 0.000 0.454 482 D N 2.715 122.724 120.400 -0.651 0.000 2.349 482 D HA 0.224 4.860 4.640 -0.008 0.000 0.232 482 D C 0.460 176.235 176.300 -0.875 0.000 1.071 482 D CA -0.062 53.600 54.000 -0.563 0.000 0.832 482 D CB 1.411 42.030 40.800 -0.302 0.000 1.086 482 D HN 0.551 nan 8.370 nan 0.000 0.504 483 S N 2.626 117.974 115.700 -0.587 0.000 2.436 483 S HA -0.067 4.398 4.470 -0.008 0.000 0.228 483 S C 2.009 176.542 174.600 -0.112 0.000 1.014 483 S CA 0.487 58.515 58.200 -0.288 0.000 0.950 483 S CB -0.066 63.149 63.200 0.025 0.000 0.784 483 S HN 0.456 nan 8.310 nan 0.000 0.504 484 A N 2.181 124.922 122.820 -0.131 0.000 1.930 484 A HA -0.018 4.298 4.320 -0.008 0.000 0.217 484 A C 2.435 179.983 177.584 -0.060 0.000 1.175 484 A CA 1.926 53.916 52.037 -0.080 0.000 0.627 484 A CB -1.221 17.732 19.000 -0.079 0.000 0.815 484 A HN 0.760 nan 8.150 nan 0.000 0.443 485 T N -4.516 109.992 114.554 -0.076 0.000 3.054 485 T HA 0.152 4.497 4.350 -0.008 0.000 0.255 485 T C 0.509 175.243 174.700 0.056 0.000 1.035 485 T CA 0.499 62.588 62.100 -0.019 0.000 0.941 485 T CB -0.608 68.244 68.868 -0.026 0.000 1.026 485 T HN 0.589 nan 8.240 nan 0.000 0.533 486 N N 0.923 119.659 118.700 0.061 0.000 2.725 486 N HA -0.154 4.581 4.740 -0.008 0.000 0.251 486 N C -1.368 174.423 175.510 0.468 0.000 1.031 486 N CA 0.694 53.937 53.050 0.321 0.000 0.720 486 N CB -0.928 37.823 38.487 0.440 0.000 0.930 486 N HN 0.488 nan 8.380 nan 0.000 0.543 487 T N 0.431 115.137 114.554 0.252 0.000 2.928 487 T HA 0.603 4.948 4.350 -0.008 0.000 0.296 487 T C -0.394 174.473 174.700 0.279 0.000 1.000 487 T CA -0.133 62.149 62.100 0.304 0.000 0.989 487 T CB 1.734 70.674 68.868 0.120 0.000 1.005 487 T HN 0.388 nan 8.240 nan 0.000 0.442 488 A N 3.273 126.350 122.820 0.427 0.000 2.301 488 A HA 0.734 5.050 4.320 -0.008 0.000 0.312 488 A C 0.029 177.511 177.584 -0.170 0.000 1.182 488 A CA -0.738 51.401 52.037 0.170 0.000 0.826 488 A CB 0.463 19.631 19.000 0.280 0.000 1.134 488 A HN 0.822 nan 8.150 nan 0.000 0.501 489 K N 1.733 121.910 120.400 -0.372 0.000 2.221 489 K HA 0.607 4.923 4.320 -0.008 0.000 0.258 489 K C -1.991 174.177 176.600 -0.721 0.000 0.944 489 K CA -0.374 55.662 56.287 -0.418 0.000 0.823 489 K CB 1.016 33.324 32.500 -0.320 0.000 1.113 489 K HN 0.531 nan 8.250 nan 0.000 0.431 490 Y N 1.888 121.819 120.300 -0.615 0.000 2.402 490 Y HA 0.242 4.788 4.550 -0.007 0.000 0.332 490 Y C -0.478 175.040 175.900 -0.636 0.000 0.960 490 Y CA -0.790 56.843 58.100 -0.778 0.000 1.228 490 Y CB 2.057 39.702 38.460 -1.359 0.000 1.120 490 Y HN 0.556 nan 8.280 nan 0.000 0.491 491 T N 4.896 119.278 114.554 -0.287 0.000 2.728 491 T HA 0.294 4.640 4.350 -0.008 0.000 0.296 491 T C -0.201 174.429 174.700 -0.116 0.000 0.940 491 T CA -0.541 61.483 62.100 -0.125 0.000 1.013 491 T CB -0.191 68.638 68.868 -0.064 0.000 0.912 491 T HN 0.185 nan 8.240 nan 0.000 0.484 492 F N 3.149 123.162 119.950 0.105 0.000 2.563 492 F HA 0.234 4.757 4.527 -0.007 0.000 0.363 492 F C 1.875 177.730 175.800 0.093 0.000 1.123 492 F CA -0.408 57.654 58.000 0.103 0.000 1.307 492 F CB 0.306 39.384 39.000 0.130 0.000 1.115 492 F HN 0.557 nan 8.300 nan 0.000 0.592 493 T N -1.133 113.604 114.554 0.305 0.000 2.865 493 T HA 0.159 4.504 4.350 -0.008 0.000 0.302 493 T C 1.003 175.847 174.700 0.240 0.000 1.078 493 T CA -0.250 61.981 62.100 0.219 0.000 0.942 493 T CB 0.253 69.233 68.868 0.186 0.000 1.387 493 T HN 0.688 nan 8.240 nan 0.000 0.557 494 N N -1.268 117.545 118.700 0.187 0.000 2.521 494 N HA -0.078 4.658 4.740 -0.008 0.000 0.188 494 N C 1.428 177.044 175.510 0.177 0.000 1.146 494 N CA -0.191 52.947 53.050 0.146 0.000 0.893 494 N CB -0.525 38.012 38.487 0.084 0.000 0.975 494 N HN 0.599 nan 8.380 nan 0.000 0.451 495 Y N 1.999 122.388 120.300 0.149 0.000 2.114 495 Y HA -0.275 4.271 4.550 -0.008 0.000 0.282 495 Y C 2.278 178.304 175.900 0.211 0.000 1.165 495 Y CA 1.960 60.198 58.100 0.230 0.000 1.148 495 Y CB -0.290 38.323 38.460 0.256 0.000 0.972 495 Y HN 0.157 nan 8.280 nan 0.000 0.504 496 V N -2.842 117.281 119.914 0.349 0.000 2.913 496 V HA -0.148 3.968 4.120 -0.008 0.000 0.260 496 V C 1.354 177.479 176.094 0.053 0.000 1.098 496 V CA 2.071 64.474 62.300 0.171 0.000 1.121 496 V CB -0.450 31.375 31.823 0.003 0.000 0.714 496 V HN 0.324 nan 8.190 nan 0.000 0.487 497 D N 0.154 120.576 120.400 0.036 0.000 2.346 497 D HA 0.238 4.873 4.640 -0.008 0.000 0.206 497 D C 1.981 178.229 176.300 -0.087 0.000 1.001 497 D CA 0.823 54.813 54.000 -0.016 0.000 0.871 497 D CB 0.561 41.362 40.800 0.002 0.000 0.943 497 D HN 0.515 nan 8.370 nan 0.000 0.518 498 I N -0.653 119.819 120.570 -0.163 0.000 2.429 498 I HA -0.085 4.081 4.170 -0.008 0.000 0.247 498 I C 0.325 176.139 176.117 -0.506 0.000 1.099 498 I CA 0.565 61.635 61.300 -0.383 0.000 1.422 498 I CB 0.148 37.813 38.000 -0.560 0.000 1.112 498 I HN -0.168 nan 8.210 nan 0.000 0.430 499 Y N 0.952 121.102 120.300 -0.250 0.000 2.457 499 Y HA 0.375 4.920 4.550 -0.008 0.000 0.333 499 Y C 0.228 176.068 175.900 -0.101 0.000 1.119 499 Y CA -0.994 56.972 58.100 -0.223 0.000 1.143 499 Y CB 0.762 38.977 38.460 -0.408 0.000 1.230 499 Y HN -0.046 nan 8.280 nan 0.000 0.469 500 N N 1.276 120.044 118.700 0.112 0.000 2.483 500 N HA 0.205 4.940 4.740 -0.008 0.000 0.285 500 N C -0.881 174.678 175.510 0.081 0.000 1.210 500 N CA -0.548 52.544 53.050 0.070 0.000 0.931 500 N CB 0.854 39.361 38.487 0.035 0.000 1.220 500 N HN 0.657 nan 8.380 nan 0.000 0.542 501 N N -0.547 118.187 118.700 0.057 0.000 2.705 501 N HA -0.147 4.588 4.740 -0.008 0.000 0.255 501 N C -0.851 174.694 175.510 0.059 0.000 1.008 501 N CA 0.335 53.413 53.050 0.047 0.000 0.742 501 N CB -1.309 37.196 38.487 0.028 0.000 0.906 501 N HN 0.241 nan 8.380 nan 0.000 0.541 502 V N 1.175 121.145 119.914 0.092 0.000 2.425 502 V HA 0.036 4.151 4.120 -0.008 0.000 0.276 502 V C 1.234 177.345 176.094 0.027 0.000 1.017 502 V CA 0.486 62.869 62.300 0.139 0.000 1.062 502 V CB 0.098 32.061 31.823 0.234 0.000 0.997 502 V HN 0.211 nan 8.190 nan 0.000 0.476 503 R N 3.127 123.589 120.500 -0.064 0.000 2.919 503 R HA 0.934 5.270 4.340 -0.008 0.000 0.260 503 R C 0.178 176.228 176.300 -0.417 0.000 1.067 503 R CA -0.461 55.489 56.100 -0.251 0.000 1.003 503 R CB 2.250 32.456 30.300 -0.157 0.000 1.192 503 R HN 0.862 nan 8.270 nan 0.000 0.488 504 G N -0.340 108.051 108.800 -0.682 0.000 2.317 504 G HA2 0.359 4.314 3.960 -0.008 0.000 0.293 504 G HA3 0.359 4.314 3.960 -0.008 0.000 0.293 504 G C -1.632 173.010 174.900 -0.430 0.000 1.287 504 G CA -0.379 44.418 45.100 -0.505 0.000 0.850 504 G HN 0.722 nan 8.290 nan 0.000 0.515 505 S N -1.311 114.393 115.700 0.006 0.000 2.537 505 S HA 0.876 5.341 4.470 -0.008 0.000 0.270 505 S C -1.036 173.780 174.600 0.359 0.000 1.142 505 S CA -0.540 57.767 58.200 0.178 0.000 0.870 505 S CB 1.872 65.082 63.200 0.015 0.000 1.112 505 S HN 2.127 nan 8.310 nan 0.000 0.466 506 F N -0.686 119.353 119.950 0.148 0.000 2.643 506 F HA 0.936 5.458 4.527 -0.008 0.000 0.314 506 F C -0.638 175.208 175.800 0.076 0.000 1.096 506 F CA -0.726 57.332 58.000 0.096 0.000 0.953 506 F CB 1.380 40.417 39.000 0.062 0.000 1.345 506 F HN 0.885 nan 8.300 nan 0.000 0.468 507 S N 1.539 117.340 115.700 0.168 0.000 2.548 507 S HA 0.883 5.348 4.470 -0.008 0.000 0.286 507 S C -1.563 173.145 174.600 0.181 0.000 1.098 507 S CA -0.754 57.488 58.200 0.070 0.000 0.930 507 S CB 1.813 65.045 63.200 0.052 0.000 1.070 507 S HN 0.855 nan 8.310 nan 0.000 0.480 508 L N 1.899 123.212 121.223 0.151 0.000 2.386 508 L HA 0.542 4.877 4.340 -0.008 0.000 0.271 508 L C -1.350 175.571 176.870 0.086 0.000 0.993 508 L CA -0.954 53.989 54.840 0.171 0.000 0.819 508 L CB 1.811 44.046 42.059 0.293 0.000 1.294 508 L HN 0.547 nan 8.230 nan 0.000 0.414 509 L N 2.558 123.797 121.223 0.028 0.000 2.290 509 L HA 0.511 4.846 4.340 -0.008 0.000 0.284 509 L C 0.313 177.130 176.870 -0.089 0.000 1.078 509 L CA 0.406 55.232 54.840 -0.024 0.000 0.815 509 L CB 1.339 43.364 42.059 -0.056 0.000 1.162 509 L HN 0.696 nan 8.230 nan 0.000 0.435 510 S N 1.340 116.998 115.700 -0.070 0.000 2.599 510 S HA 0.801 5.267 4.470 -0.008 0.000 0.294 510 S C -1.433 173.149 174.600 -0.031 0.000 1.094 510 S CA -0.789 57.310 58.200 -0.168 0.000 0.931 510 S CB 1.739 64.857 63.200 -0.136 0.000 1.093 510 S HN 0.381 nan 8.310 nan 0.000 0.488 511 W N 1.378 122.271 121.300 -0.679 0.000 3.033 511 W HA 0.623 5.277 4.660 -0.010 0.000 0.336 511 W C -2.759 173.247 176.519 -0.854 0.000 1.173 511 W CA -1.975 54.999 57.345 -0.617 0.000 1.185 511 W CB 1.768 30.933 29.460 -0.492 0.000 1.425 511 W HN 0.522 nan 8.180 nan 0.000 0.536 512 P HA 0.217 nan 4.420 nan 0.000 0.276 512 P C -0.637 176.478 177.300 -0.309 0.000 1.244 512 P CA -0.173 62.592 63.100 -0.560 0.000 0.801 512 P CB 0.830 31.948 31.700 -0.970 0.000 1.006 513 F N 1.193 121.156 119.950 0.022 0.000 2.471 513 F HA 0.171 4.693 4.527 -0.009 0.000 0.365 513 F C 1.927 177.755 175.800 0.047 0.000 1.095 513 F CA 0.303 58.376 58.000 0.121 0.000 1.174 513 F CB 0.083 39.150 39.000 0.113 0.000 1.105 513 F HN 0.209 nan 8.300 nan 0.000 0.535 514 K N 1.799 122.339 120.400 0.233 0.000 2.362 514 K HA -0.140 4.175 4.320 -0.008 0.000 0.200 514 K C 1.053 177.682 176.600 0.047 0.000 1.046 514 K CA 1.085 57.431 56.287 0.097 0.000 0.952 514 K CB 0.053 32.604 32.500 0.085 0.000 0.753 514 K HN 0.563 nan 8.250 nan 0.000 0.466 515 E N 0.072 120.339 120.200 0.113 0.000 2.371 515 E HA -0.018 4.328 4.350 -0.008 0.000 0.194 515 E C 1.413 178.038 176.600 0.041 0.000 1.012 515 E CA 0.447 56.875 56.400 0.047 0.000 0.860 515 E CB 0.225 29.952 29.700 0.044 0.000 0.811 515 E HN 0.051 nan 8.360 nan 0.000 0.502 516 L N -0.409 120.876 121.223 0.103 0.000 2.269 516 L HA 0.160 4.496 4.340 -0.008 0.000 0.200 516 L C 0.529 177.482 176.870 0.138 0.000 1.069 516 L CA 0.603 55.516 54.840 0.122 0.000 0.804 516 L CB -0.234 41.927 42.059 0.170 0.000 0.987 516 L HN -0.109 nan 8.230 nan 0.000 0.468 517 V N 1.596 121.579 119.914 0.114 0.000 2.267 517 V HA 0.111 4.226 4.120 -0.008 0.000 0.254 517 V C 1.488 177.620 176.094 0.064 0.000 1.144 517 V CA 0.516 62.852 62.300 0.059 0.000 0.992 517 V CB 0.039 31.775 31.823 -0.145 0.000 1.199 517 V HN 0.481 nan 8.190 nan 0.000 0.493 518 T N -0.300 114.269 114.554 0.025 0.000 3.023 518 T HA 0.079 4.424 4.350 -0.008 0.000 0.249 518 T C 0.783 175.430 174.700 -0.087 0.000 1.050 518 T CA 0.177 62.227 62.100 -0.085 0.000 1.088 518 T CB 0.271 69.095 68.868 -0.073 0.000 0.946 518 T HN 0.497 nan 8.240 nan 0.000 0.480 519 T N 2.857 117.430 114.554 0.031 0.000 2.855 519 T HA 0.481 4.826 4.350 -0.008 0.000 0.281 519 T C -1.021 173.755 174.700 0.127 0.000 1.007 519 T CA -0.778 61.344 62.100 0.036 0.000 1.009 519 T CB 1.548 70.428 68.868 0.020 0.000 0.983 519 T HN 0.114 nan 8.240 nan 0.000 0.455 520 D N 2.096 122.557 120.400 0.102 0.000 2.455 520 D HA 0.147 4.783 4.640 -0.008 0.000 0.241 520 D C 0.725 177.065 176.300 0.067 0.000 1.138 520 D CA 0.373 54.436 54.000 0.105 0.000 0.877 520 D CB 0.504 41.330 40.800 0.043 0.000 1.187 520 D HN 0.592 nan 8.370 nan 0.000 0.451 521 K N -0.365 120.075 120.400 0.066 0.000 3.446 521 K HA -0.265 4.050 4.320 -0.008 0.000 0.312 521 K C 0.305 176.944 176.600 0.065 0.000 1.329 521 K CA 0.597 56.918 56.287 0.056 0.000 0.935 521 K CB -1.027 31.496 32.500 0.039 0.000 1.281 521 K HN 0.560 nan 8.250 nan 0.000 0.457 522 Q N 1.604 121.460 119.800 0.093 0.000 2.271 522 Q HA 0.143 4.478 4.340 -0.008 0.000 0.273 522 Q C -0.618 175.440 176.000 0.097 0.000 1.051 522 Q CA 0.187 56.043 55.803 0.088 0.000 0.901 522 Q CB 1.009 29.809 28.738 0.103 0.000 1.174 522 Q HN 0.150 nan 8.270 nan 0.000 0.385 523 S N 4.201 119.931 115.700 0.050 0.000 2.411 523 S HA 0.334 4.800 4.470 -0.008 0.000 0.294 523 S C -0.799 173.797 174.600 -0.007 0.000 1.115 523 S CA -0.711 57.506 58.200 0.028 0.000 1.071 523 S CB 0.717 63.922 63.200 0.009 0.000 0.967 523 S HN 0.529 nan 8.310 nan 0.000 0.488 524 V N 6.522 126.429 119.914 -0.011 0.000 2.459 524 V HA 0.748 4.863 4.120 -0.008 0.000 0.295 524 V C -2.569 173.405 176.094 -0.199 0.000 1.029 524 V CA -2.616 59.565 62.300 -0.199 0.000 0.874 524 V CB 1.796 33.426 31.823 -0.322 0.000 0.985 524 V HN 0.733 nan 8.190 nan 0.000 0.438 525 P HA 0.122 nan 4.420 nan 0.000 0.263 525 P C -0.101 177.181 177.300 -0.030 0.000 1.601 525 P CA 0.115 63.158 63.100 -0.095 0.000 1.161 525 P CB 0.526 32.210 31.700 -0.025 0.000 1.730 526 V N 4.098 124.059 119.914 0.077 0.000 2.324 526 V HA 0.169 4.285 4.120 -0.008 0.000 0.244 526 V C 1.464 177.752 176.094 0.324 0.000 1.144 526 V CA 0.308 62.744 62.300 0.228 0.000 1.158 526 V CB -0.495 31.440 31.823 0.186 0.000 1.254 526 V HN 0.554 nan 8.190 nan 0.000 0.492 527 G N 5.991 114.987 108.800 0.326 0.000 2.329 527 G HA2 0.682 4.637 3.960 -0.008 0.000 0.309 527 G HA3 0.682 4.637 3.960 -0.008 0.000 0.309 527 G C -0.481 174.594 174.900 0.292 0.000 1.110 527 G CA -0.488 44.775 45.100 0.270 0.000 0.923 527 G HN 0.755 nan 8.290 nan 0.000 0.430 528 I N -0.642 120.109 120.570 0.301 0.000 2.957 528 I HA 0.826 4.991 4.170 -0.008 0.000 0.310 528 I C -0.559 175.669 176.117 0.186 0.000 1.063 528 I CA -0.973 60.472 61.300 0.242 0.000 1.033 528 I CB 2.753 40.900 38.000 0.244 0.000 1.230 528 I HN 0.203 nan 8.210 nan 0.000 0.447 529 T N 3.128 117.753 114.554 0.118 0.000 2.815 529 T HA 0.547 4.892 4.350 -0.008 0.000 0.289 529 T C -0.554 174.199 174.700 0.089 0.000 1.000 529 T CA -0.432 61.735 62.100 0.112 0.000 0.958 529 T CB 1.479 70.412 68.868 0.108 0.000 0.944 529 T HN 0.413 nan 8.240 nan 0.000 0.442 530 V N 2.706 122.684 119.914 0.107 0.000 2.409 530 V HA 0.633 4.748 4.120 -0.008 0.000 0.291 530 V C 0.686 176.858 176.094 0.130 0.000 1.020 530 V CA -0.644 61.729 62.300 0.121 0.000 0.848 530 V CB 0.815 32.681 31.823 0.071 0.000 0.990 530 V HN 1.216 nan 8.190 nan 0.000 0.430 531 A N 4.233 127.178 122.820 0.209 0.000 2.745 531 A HA 0.021 4.336 4.320 -0.008 0.000 0.296 531 A C 1.732 179.381 177.584 0.110 0.000 1.500 531 A CA 1.339 53.467 52.037 0.152 0.000 0.766 531 A CB -1.565 17.413 19.000 -0.037 0.000 1.030 531 A HN 2.636 nan 8.150 nan 0.000 0.489 532 G N -2.018 106.860 108.800 0.129 0.000 2.184 532 G HA2 -0.245 3.710 3.960 -0.008 0.000 0.264 532 G HA3 -0.245 3.710 3.960 -0.008 0.000 0.264 532 G C -0.179 174.781 174.900 0.099 0.000 0.975 532 G CA 0.903 46.068 45.100 0.109 0.000 0.642 532 G HN 1.296 nan 8.290 nan 0.000 0.536 533 E N 1.073 121.333 120.200 0.101 0.000 2.165 533 E HA 0.386 4.732 4.350 -0.008 0.000 0.266 533 E C -1.081 175.590 176.600 0.118 0.000 0.889 533 E CA -0.940 55.520 56.400 0.100 0.000 0.756 533 E CB 1.091 30.847 29.700 0.095 0.000 1.131 533 E HN 0.186 nan 8.360 nan 0.000 0.411 534 D N 1.805 122.274 120.400 0.115 0.000 2.424 534 D HA 0.045 4.681 4.640 -0.008 0.000 0.244 534 D C -1.036 175.370 176.300 0.176 0.000 1.134 534 D CA 0.622 54.700 54.000 0.130 0.000 0.881 534 D CB 0.363 41.221 40.800 0.096 0.000 1.191 534 D HN 0.334 nan 8.370 nan 0.000 0.445 535 Y N 0.832 121.162 120.300 0.050 0.000 2.373 535 Y HA 0.357 4.903 4.550 -0.008 0.000 0.336 535 Y C -1.052 174.880 175.900 0.054 0.000 0.979 535 Y CA -0.439 57.666 58.100 0.009 0.000 1.080 535 Y CB 1.655 40.085 38.460 -0.049 0.000 1.190 535 Y HN 0.181 nan 8.280 nan 0.000 0.446 536 T N 6.288 120.502 114.554 -0.566 0.000 2.881 536 T HA 0.419 4.765 4.350 -0.008 0.000 0.290 536 T C -1.428 172.972 174.700 -0.501 0.000 1.000 536 T CA -0.775 61.139 62.100 -0.310 0.000 0.978 536 T CB 1.722 70.528 68.868 -0.103 0.000 0.997 536 T HN 0.660 nan 8.240 nan 0.000 0.443 537 Q N 2.326 122.024 119.800 -0.170 0.000 2.315 537 Q HA 0.352 4.687 4.340 -0.008 0.000 0.273 537 Q C -1.174 174.877 176.000 0.086 0.000 1.053 537 Q CA -0.738 55.018 55.803 -0.079 0.000 0.817 537 Q CB 1.612 30.303 28.738 -0.079 0.000 1.326 537 Q HN 0.706 nan 8.270 nan 0.000 0.423 538 N N 1.347 120.060 118.700 0.022 0.000 2.475 538 N HA 0.259 4.994 4.740 -0.008 0.000 0.267 538 N C -1.260 174.262 175.510 0.021 0.000 1.169 538 N CA -0.043 53.017 53.050 0.016 0.000 0.947 538 N CB 1.045 39.527 38.487 -0.009 0.000 1.061 538 N HN 0.163 nan 8.380 nan 0.000 0.466 539 V N 3.584 123.497 119.914 -0.003 0.000 2.531 539 V HA 0.378 4.493 4.120 -0.008 0.000 0.301 539 V C -0.043 175.936 176.094 -0.192 0.000 1.034 539 V CA -0.768 61.453 62.300 -0.133 0.000 0.865 539 V CB 1.541 33.232 31.823 -0.220 0.000 0.995 539 V HN 0.520 nan 8.190 nan 0.000 0.424 540 I N 4.728 125.151 120.570 -0.245 0.000 2.342 540 I HA 0.445 4.610 4.170 -0.008 0.000 0.291 540 I C -0.716 175.204 176.117 -0.329 0.000 1.010 540 I CA 0.080 61.291 61.300 -0.147 0.000 1.308 540 I CB 0.725 38.695 38.000 -0.049 0.000 1.400 540 I HN 0.394 nan 8.210 nan 0.000 0.488 541 F N 4.628 124.543 119.950 -0.058 0.000 2.480 541 F HA 0.481 5.004 4.527 -0.007 0.000 0.329 541 F C 0.302 176.007 175.800 -0.159 0.000 1.091 541 F CA -0.609 57.301 58.000 -0.150 0.000 0.972 541 F CB 1.417 40.281 39.000 -0.227 0.000 1.150 541 F HN 0.405 nan 8.300 nan 0.000 0.467 542 N N 1.800 120.441 118.700 -0.098 0.000 2.371 542 N HA 0.222 4.957 4.740 -0.008 0.000 0.291 542 N C -0.764 174.549 175.510 -0.327 0.000 1.053 542 N CA -0.512 52.441 53.050 -0.162 0.000 0.870 542 N CB 1.086 39.449 38.487 -0.208 0.000 1.503 542 N HN 0.493 nan 8.380 nan 0.000 0.485 543 Y N 0.970 121.234 120.300 -0.061 0.000 2.458 543 Y HA 0.288 4.833 4.550 -0.007 0.000 0.254 543 Y C 1.687 177.601 175.900 0.024 0.000 1.120 543 Y CA 0.292 58.400 58.100 0.013 0.000 1.282 543 Y CB 0.448 38.962 38.460 0.089 0.000 1.109 543 Y HN 0.767 nan 8.280 nan 0.000 0.526 544 G N 1.686 110.502 108.800 0.026 0.000 2.272 544 G HA2 -0.336 3.619 3.960 -0.008 0.000 0.280 544 G HA3 -0.336 3.619 3.960 -0.008 0.000 0.280 544 G C -0.350 174.604 174.900 0.090 0.000 1.067 544 G CA 0.124 45.202 45.100 -0.036 0.000 0.902 544 G HN 0.370 nan 8.290 nan 0.000 0.500 545 N N 0.050 118.803 118.700 0.089 0.000 2.442 545 N HA 0.473 5.208 4.740 -0.008 0.000 0.265 545 N C 0.573 176.082 175.510 -0.002 0.000 1.138 545 N CA -0.045 53.035 53.050 0.050 0.000 0.956 545 N CB 0.318 38.704 38.487 -0.168 0.000 1.067 545 N HN 0.532 nan 8.380 nan 0.000 0.474 546 R N 1.146 121.653 120.500 0.011 0.000 2.664 546 R HA 0.398 4.733 4.340 -0.008 0.000 0.286 546 R C -0.235 176.029 176.300 -0.061 0.000 0.967 546 R CA -0.704 55.385 56.100 -0.019 0.000 0.933 546 R CB 1.196 31.499 30.300 0.006 0.000 1.146 546 R HN 0.399 nan 8.270 nan 0.000 0.468 547 T N 2.257 116.768 114.554 -0.071 0.000 4.104 547 T HA 0.209 4.554 4.350 -0.008 0.000 0.285 547 T C 0.140 174.796 174.700 -0.074 0.000 1.346 547 T CA -0.415 61.621 62.100 -0.107 0.000 1.158 547 T CB -0.903 67.914 68.868 -0.085 0.000 1.290 547 T HN 0.378 nan 8.240 nan 0.000 0.975 548 V N 0.124 119.991 119.914 -0.078 0.000 3.126 548 V HA 0.578 4.693 4.120 -0.008 0.000 0.314 548 V C -2.235 173.835 176.094 -0.040 0.000 1.138 548 V CA -2.734 59.553 62.300 -0.022 0.000 1.034 548 V CB 1.691 33.528 31.823 0.024 0.000 1.075 548 V HN 0.028 nan 8.190 nan 0.000 0.442 549 P HA -0.045 nan 4.420 nan 0.000 0.215 549 P C 0.170 177.478 177.300 0.015 0.000 1.157 549 P CA 1.445 64.568 63.100 0.038 0.000 0.874 549 P CB 0.195 31.998 31.700 0.171 0.000 0.790 550 V N -0.844 119.121 119.914 0.084 0.000 2.733 550 V HA 0.607 4.723 4.120 -0.008 0.000 0.306 550 V C -1.408 174.692 176.094 0.011 0.000 1.084 550 V CA -1.005 61.319 62.300 0.039 0.000 0.905 550 V CB 1.920 33.829 31.823 0.143 0.000 1.010 550 V HN -0.194 nan 8.190 nan 0.000 0.424 551 I N 5.467 125.992 120.570 -0.076 0.000 2.827 551 I HA 0.846 5.011 4.170 -0.008 0.000 0.298 551 I C -0.719 175.171 176.117 -0.379 0.000 1.235 551 I CA 0.078 61.196 61.300 -0.304 0.000 1.021 551 I CB 2.524 40.392 38.000 -0.220 0.000 1.259 551 I HN 0.848 nan 8.210 nan 0.000 0.427 552 S N 3.572 118.872 115.700 -0.668 0.000 2.556 552 S HA 0.771 5.237 4.470 -0.008 0.000 0.271 552 S C -1.492 172.640 174.600 -0.780 0.000 1.135 552 S CA -0.778 56.991 58.200 -0.719 0.000 0.858 552 S CB 2.192 65.054 63.200 -0.563 0.000 1.114 552 S HN 0.643 nan 8.310 nan 0.000 0.468 553 D N -0.231 119.654 120.400 -0.858 0.000 2.661 553 D HA 0.468 5.103 4.640 -0.008 0.000 0.228 553 D C -1.248 175.014 176.300 -0.064 0.000 1.210 553 D CA -0.607 53.107 54.000 -0.477 0.000 0.826 553 D CB 1.551 41.816 40.800 -0.891 0.000 1.542 553 D HN 0.632 nan 8.370 nan 0.000 0.447 554 I N 3.216 123.879 120.570 0.154 0.000 2.379 554 I HA 0.191 4.357 4.170 -0.008 0.000 0.290 554 I C 1.730 177.953 176.117 0.176 0.000 1.063 554 I CA -0.096 61.319 61.300 0.193 0.000 1.351 554 I CB 0.704 38.774 38.000 0.116 0.000 1.410 554 I HN 0.437 nan 8.210 nan 0.000 0.505 555 N N 5.582 124.358 118.700 0.128 0.000 2.062 555 N HA -0.118 4.617 4.740 -0.008 0.000 0.191 555 N C -0.329 175.408 175.510 0.379 0.000 1.042 555 N CA 1.119 54.303 53.050 0.222 0.000 0.845 555 N CB 0.296 38.886 38.487 0.172 0.000 1.024 555 N HN 0.607 nan 8.380 nan 0.000 0.424 556 Y N -1.658 118.769 120.300 0.212 0.000 2.705 556 Y HA 0.638 5.181 4.550 -0.012 0.000 0.332 556 Y C -1.617 174.299 175.900 0.026 0.000 1.221 556 Y CA -1.461 56.731 58.100 0.154 0.000 1.059 556 Y CB 0.831 39.375 38.460 0.139 0.000 1.298 556 Y HN -0.125 nan 8.280 nan 0.000 0.459 557 L N 2.179 123.495 121.223 0.155 0.000 2.408 557 L HA 0.848 5.183 4.340 -0.008 0.000 0.268 557 L C -0.443 176.375 176.870 -0.085 0.000 0.986 557 L CA -0.050 54.765 54.840 -0.041 0.000 0.820 557 L CB 2.253 44.234 42.059 -0.130 0.000 1.303 557 L HN 1.105 nan 8.230 nan 0.000 0.411 558 T N 0.190 114.603 114.554 -0.235 0.000 2.905 558 T HA 0.413 4.758 4.350 -0.008 0.000 0.283 558 T C 0.857 175.442 174.700 -0.192 0.000 1.031 558 T CA -0.054 61.882 62.100 -0.273 0.000 1.002 558 T CB 1.200 69.795 68.868 -0.454 0.000 1.200 558 T HN 0.785 nan 8.240 nan 0.000 0.560 559 K N 0.050 120.376 120.400 -0.124 0.000 2.147 559 K HA -0.080 4.236 4.320 -0.008 0.000 0.205 559 K C 0.877 177.493 176.600 0.027 0.000 1.049 559 K CA 1.553 57.819 56.287 -0.034 0.000 0.936 559 K CB -0.167 32.322 32.500 -0.019 0.000 0.722 559 K HN 0.477 nan 8.250 nan 0.000 0.446 560 D N 0.004 120.424 120.400 0.033 0.000 2.324 560 D HA 0.119 4.754 4.640 -0.008 0.000 0.212 560 D C 0.399 176.860 176.300 0.268 0.000 0.984 560 D CA 0.560 54.656 54.000 0.159 0.000 0.885 560 D CB 0.283 41.234 40.800 0.253 0.000 0.996 560 D HN 0.326 nan 8.370 nan 0.000 0.505 561 F N -0.537 119.470 119.950 0.095 0.000 2.686 561 F HA 0.721 5.255 4.527 0.011 0.000 0.311 561 F C -1.752 174.113 175.800 0.108 0.000 1.128 561 F CA -1.685 56.379 58.000 0.107 0.000 0.946 561 F CB 1.212 40.251 39.000 0.064 0.000 1.336 561 F HN -0.171 nan 8.300 nan 0.000 0.457 562 A N 0.841 123.786 122.820 0.208 0.000 2.356 562 A HA 0.653 4.968 4.320 -0.008 0.000 0.323 562 A C -1.264 176.311 177.584 -0.015 0.000 1.119 562 A CA -0.733 51.275 52.037 -0.049 0.000 0.790 562 A CB 1.513 20.451 19.000 -0.105 0.000 1.273 562 A HN 0.911 nan 8.150 nan 0.000 0.452 563 E N 0.950 120.940 120.200 -0.349 0.000 2.146 563 E HA 0.464 4.810 4.350 -0.008 0.000 0.282 563 E C -1.838 174.741 176.600 -0.036 0.000 0.989 563 E CA -0.298 55.970 56.400 -0.220 0.000 0.799 563 E CB 0.662 30.070 29.700 -0.487 0.000 1.088 563 E HN 0.435 nan 8.360 nan 0.000 0.397 564 F N 3.434 123.318 119.950 -0.111 0.000 2.444 564 F HA 0.370 4.891 4.527 -0.011 0.000 0.342 564 F C -0.797 174.995 175.800 -0.013 0.000 1.121 564 F CA -0.707 57.238 58.000 -0.093 0.000 0.997 564 F CB 1.750 40.690 39.000 -0.100 0.000 1.130 564 F HN 0.227 nan 8.300 nan 0.000 0.454 565 T N 4.322 118.638 114.554 -0.397 0.000 2.770 565 T HA 0.468 4.813 4.350 -0.008 0.000 0.283 565 T C -0.460 173.872 174.700 -0.613 0.000 0.988 565 T CA -0.495 61.414 62.100 -0.317 0.000 0.957 565 T CB 1.040 69.838 68.868 -0.117 0.000 0.930 565 T HN 0.542 nan 8.240 nan 0.000 0.443 566 T N 3.749 118.087 114.554 -0.360 0.000 2.792 566 T HA 0.473 4.819 4.350 -0.008 0.000 0.280 566 T C -1.104 173.657 174.700 0.101 0.000 0.990 566 T CA -0.591 61.338 62.100 -0.285 0.000 0.960 566 T CB 0.513 69.242 68.868 -0.231 0.000 0.939 566 T HN 0.337 nan 8.240 nan 0.000 0.439 567 Y N 2.876 123.184 120.300 0.014 0.000 2.341 567 Y HA 0.535 5.080 4.550 -0.009 0.000 0.337 567 Y C 0.041 175.885 175.900 -0.093 0.000 1.014 567 Y CA -2.039 56.109 58.100 0.080 0.000 1.111 567 Y CB 0.800 39.273 38.460 0.021 0.000 1.194 567 Y HN 0.390 nan 8.280 nan 0.000 0.462 568 I N 3.446 124.075 120.570 0.099 0.000 2.406 568 I HA 0.166 4.331 4.170 -0.008 0.000 0.290 568 I C 0.350 176.373 176.117 -0.156 0.000 0.999 568 I CA -0.989 60.187 61.300 -0.208 0.000 1.124 568 I CB 1.238 39.038 38.000 -0.333 0.000 1.289 568 I HN 0.717 nan 8.210 nan 0.000 0.441 569 N N 4.391 122.940 118.700 -0.253 0.000 2.727 569 N HA -0.199 4.536 4.740 -0.008 0.000 0.251 569 N C 0.857 176.257 175.510 -0.185 0.000 1.040 569 N CA 0.601 53.554 53.050 -0.161 0.000 0.712 569 N CB -0.435 37.999 38.487 -0.089 0.000 0.912 569 N HN 0.707 nan 8.380 nan 0.000 0.545 570 Q N -0.408 119.166 119.800 -0.376 0.000 2.167 570 Q HA -0.130 4.205 4.340 -0.008 0.000 0.202 570 Q C 1.568 177.429 176.000 -0.232 0.000 0.970 570 Q CA 1.654 57.134 55.803 -0.539 0.000 0.855 570 Q CB -0.112 28.186 28.738 -0.733 0.000 0.911 570 Q HN 0.909 nan 8.270 nan 0.000 0.438 571 N N 0.071 118.684 118.700 -0.145 0.000 2.520 571 N HA -0.119 4.616 4.740 -0.008 0.000 0.185 571 N C -0.208 175.287 175.510 -0.026 0.000 1.068 571 N CA 0.147 53.158 53.050 -0.064 0.000 0.911 571 N CB 0.155 38.625 38.487 -0.028 0.000 0.961 571 N HN -0.075 nan 8.380 nan 0.000 0.446 572 R N -1.043 119.441 120.500 -0.027 0.000 3.423 572 R HA -0.148 4.187 4.340 -0.008 0.000 0.271 572 R C -0.596 175.733 176.300 0.048 0.000 1.093 572 R CA 0.742 56.850 56.100 0.013 0.000 0.730 572 R CB -2.771 27.541 30.300 0.020 0.000 1.190 572 R HN 0.571 nan 8.270 nan 0.000 0.437 573 A N 0.289 123.138 122.820 0.049 0.000 2.322 573 A HA 0.537 4.852 4.320 -0.008 0.000 0.269 573 A C 0.082 177.750 177.584 0.140 0.000 1.094 573 A CA -0.463 51.638 52.037 0.107 0.000 0.807 573 A CB 0.292 19.357 19.000 0.109 0.000 1.047 573 A HN 0.260 nan 8.150 nan 0.000 0.487 574 F N 2.552 122.538 119.950 0.060 0.000 2.533 574 F HA 0.213 4.737 4.527 -0.006 0.000 0.378 574 F C -0.123 175.738 175.800 0.101 0.000 1.070 574 F CA 0.526 58.568 58.000 0.070 0.000 1.172 574 F CB 0.159 39.196 39.000 0.061 0.000 1.085 574 F HN 0.519 nan 8.300 nan 0.000 0.552 575 N N 2.864 121.427 118.700 -0.228 0.000 2.238 575 N HA 0.460 5.196 4.740 -0.008 0.000 0.302 575 N C -0.862 174.547 175.510 -0.168 0.000 1.072 575 N CA -0.638 52.383 53.050 -0.048 0.000 0.792 575 N CB 2.077 40.556 38.487 -0.013 0.000 1.425 575 N HN 0.549 nan 8.380 nan 0.000 0.478 576 T N -3.460 111.103 114.554 0.015 0.000 2.906 576 T HA 0.642 4.987 4.350 -0.008 0.000 0.295 576 T C 0.689 175.424 174.700 0.059 0.000 1.075 576 T CA -0.463 61.639 62.100 0.003 0.000 1.005 576 T CB 1.621 70.519 68.868 0.050 0.000 1.136 576 T HN 0.665 nan 8.240 nan 0.000 0.498 577 G N 1.354 110.174 108.800 0.033 0.000 2.305 577 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.287 577 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.287 577 G C 0.118 175.056 174.900 0.064 0.000 1.036 577 G CA 0.132 45.254 45.100 0.035 0.000 0.887 577 G HN 1.054 nan 8.290 nan 0.000 0.505 578 S N 0.161 115.915 115.700 0.090 0.000 2.481 578 S HA 0.401 4.866 4.470 -0.008 0.000 0.282 578 S C 0.517 175.212 174.600 0.158 0.000 1.243 578 S CA 0.228 58.550 58.200 0.203 0.000 1.078 578 S CB 0.992 64.341 63.200 0.247 0.000 0.916 578 S HN 0.513 nan 8.310 nan 0.000 0.495 579 K N 2.166 122.687 120.400 0.202 0.000 2.378 579 K HA 0.589 4.905 4.320 -0.008 0.000 0.252 579 K C -1.340 175.402 176.600 0.237 0.000 0.931 579 K CA -0.737 55.635 56.287 0.143 0.000 0.794 579 K CB 2.093 34.638 32.500 0.075 0.000 1.181 579 K HN 0.296 nan 8.250 nan 0.000 0.425 580 V N 2.821 122.823 119.914 0.147 0.000 2.448 580 V HA 0.422 4.537 4.120 -0.008 0.000 0.295 580 V C -0.355 175.790 176.094 0.084 0.000 1.025 580 V CA -0.880 61.509 62.300 0.148 0.000 0.859 580 V CB 1.512 33.372 31.823 0.062 0.000 0.988 580 V HN 0.663 nan 8.190 nan 0.000 0.431 581 R N 4.941 125.507 120.500 0.110 0.000 2.338 581 R HA 0.680 5.015 4.340 -0.008 0.000 0.317 581 R C -1.559 174.812 176.300 0.119 0.000 0.968 581 R CA -0.642 55.508 56.100 0.083 0.000 0.849 581 R CB 1.097 31.447 30.300 0.083 0.000 1.128 581 R HN 0.719 nan 8.270 nan 0.000 0.448 582 L N 4.253 125.538 121.223 0.103 0.000 2.280 582 L HA 0.440 4.775 4.340 -0.008 0.000 0.287 582 L C -0.272 176.751 176.870 0.256 0.000 1.023 582 L CA -0.524 54.446 54.840 0.217 0.000 0.819 582 L CB 1.654 43.854 42.059 0.236 0.000 1.212 582 L HN 0.755 nan 8.230 nan 0.000 0.420 583 S N 1.486 117.301 115.700 0.192 0.000 2.661 583 S HA 1.015 5.480 4.470 -0.008 0.000 0.285 583 S C -0.468 174.154 174.600 0.036 0.000 1.138 583 S CA -0.475 57.807 58.200 0.136 0.000 0.855 583 S CB 2.611 65.871 63.200 0.101 0.000 1.136 583 S HN 0.816 nan 8.310 nan 0.000 0.484 584 G N -0.178 108.639 108.800 0.029 0.000 2.523 584 G HA2 0.518 4.473 3.960 -0.008 0.000 0.291 584 G HA3 0.518 4.473 3.960 -0.008 0.000 0.291 584 G C -2.299 172.610 174.900 0.015 0.000 1.450 584 G CA -0.814 44.294 45.100 0.014 0.000 0.790 584 G HN 0.726 nan 8.290 nan 0.000 0.496 585 Q N -0.401 119.405 119.800 0.011 0.000 2.290 585 Q HA 0.508 4.844 4.340 -0.008 0.000 0.259 585 Q C 0.921 176.588 176.000 -0.555 0.000 0.941 585 Q CA 0.416 56.131 55.803 -0.145 0.000 0.912 585 Q CB 1.770 30.511 28.738 0.004 0.000 1.244 585 Q HN 1.865 nan 8.270 nan 0.000 0.441 586 G N 1.933 110.010 108.800 -1.204 0.000 2.179 586 G HA2 -0.270 3.686 3.960 -0.008 0.000 0.260 586 G HA3 -0.270 3.686 3.960 -0.008 0.000 0.260 586 G C -0.425 173.686 174.900 -1.315 0.000 0.977 586 G CA -0.177 43.646 45.100 -2.129 0.000 0.641 586 G HN 0.471 nan 8.290 nan 0.000 0.533 587 F N -0.292 119.377 119.950 -0.469 0.000 2.577 587 F HA 0.822 5.342 4.527 -0.011 0.000 0.318 587 F C 0.258 175.884 175.800 -0.290 0.000 1.065 587 F CA -0.938 56.868 58.000 -0.324 0.000 0.929 587 F CB 2.415 41.226 39.000 -0.315 0.000 1.237 587 F HN 0.042 nan 8.300 nan 0.000 0.468 588 K N 1.569 121.903 120.400 -0.109 0.000 2.543 588 K HA 0.539 4.854 4.320 -0.008 0.000 0.255 588 K C -2.093 174.370 176.600 -0.229 0.000 0.934 588 K CA -0.532 55.684 56.287 -0.119 0.000 0.810 588 K CB 1.501 33.964 32.500 -0.062 0.000 1.315 588 K HN 0.444 nan 8.250 nan 0.000 0.433 589 F N 1.332 121.308 119.950 0.043 0.000 2.422 589 F HA 0.282 4.799 4.527 -0.016 0.000 0.333 589 F C 1.432 177.245 175.800 0.022 0.000 1.095 589 F CA -0.190 57.830 58.000 0.034 0.000 1.038 589 F CB 2.172 41.189 39.000 0.028 0.000 1.156 589 F HN 0.710 nan 8.300 nan 0.000 0.483 590 T N -2.956 111.726 114.554 0.215 0.000 2.969 590 T HA 0.273 4.618 4.350 -0.008 0.000 0.258 590 T C 0.196 174.953 174.700 0.095 0.000 0.962 590 T CA -0.028 62.142 62.100 0.117 0.000 0.903 590 T CB 0.289 69.199 68.868 0.070 0.000 1.177 590 T HN 0.435 nan 8.240 nan 0.000 0.511 591 S N 1.391 117.161 115.700 0.116 0.000 2.537 591 S HA 0.524 4.989 4.470 -0.008 0.000 0.270 591 S C -2.515 172.113 174.600 0.047 0.000 1.142 591 S CA -1.285 56.952 58.200 0.062 0.000 0.870 591 S CB 2.198 65.423 63.200 0.042 0.000 1.112 591 S HN -0.092 nan 8.310 nan 0.000 0.466 592 P HA 0.012 nan 4.420 nan 0.000 0.226 592 P C 0.367 177.651 177.300 -0.026 0.000 1.153 592 P CA 0.971 64.049 63.100 -0.036 0.000 0.777 592 P CB -0.067 31.607 31.700 -0.044 0.000 0.794 593 D N 0.661 121.055 120.400 -0.009 0.000 2.218 593 D HA -0.154 4.481 4.640 -0.008 0.000 0.204 593 D C 1.688 177.982 176.300 -0.010 0.000 0.976 593 D CA 0.946 54.937 54.000 -0.016 0.000 0.853 593 D CB -0.341 40.450 40.800 -0.015 0.000 0.939 593 D HN 0.489 nan 8.370 nan 0.000 0.481 594 E N 0.255 120.474 120.200 0.031 0.000 2.445 594 E HA 0.062 4.407 4.350 -0.008 0.000 0.189 594 E C -0.006 176.657 176.600 0.106 0.000 1.069 594 E CA 0.120 56.557 56.400 0.062 0.000 0.871 594 E CB 0.180 29.951 29.700 0.118 0.000 0.991 594 E HN 0.280 nan 8.360 nan 0.000 0.481 595 I N 1.465 122.051 120.570 0.027 0.000 2.499 595 I HA 0.281 4.447 4.170 -0.008 0.000 0.288 595 I C -0.554 175.538 176.117 -0.042 0.000 1.048 595 I CA -0.756 60.540 61.300 -0.007 0.000 1.062 595 I CB 2.061 39.994 38.000 -0.111 0.000 1.238 595 I HN -0.040 nan 8.210 nan 0.000 0.426 596 E N 5.075 125.259 120.200 -0.027 0.000 2.238 596 E HA 0.628 4.973 4.350 -0.008 0.000 0.267 596 E C -1.371 175.177 176.600 -0.087 0.000 0.887 596 E CA -0.846 55.491 56.400 -0.105 0.000 0.769 596 E CB 3.272 32.914 29.700 -0.096 0.000 1.187 596 E HN 0.201 nan 8.360 nan 0.000 0.416 597 V N 3.186 122.962 119.914 -0.229 0.000 2.495 597 V HA 0.393 4.509 4.120 -0.008 0.000 0.298 597 V C -1.183 174.767 176.094 -0.240 0.000 1.031 597 V CA -0.740 61.510 62.300 -0.084 0.000 0.871 597 V CB 0.495 32.302 31.823 -0.026 0.000 0.988 597 V HN 0.578 nan 8.190 nan 0.000 0.432 598 Y N 2.509 122.895 120.300 0.142 0.000 2.485 598 Y HA 0.583 5.128 4.550 -0.009 0.000 0.345 598 Y C 0.078 175.955 175.900 -0.039 0.000 0.998 598 Y CA -0.919 57.223 58.100 0.071 0.000 1.059 598 Y CB 2.019 40.538 38.460 0.098 0.000 1.234 598 Y HN 0.494 nan 8.280 nan 0.000 0.461 599 K N 2.919 123.279 120.400 -0.066 0.000 2.274 599 K HA 0.625 4.940 4.320 -0.008 0.000 0.262 599 K C -0.911 175.471 176.600 -0.363 0.000 0.961 599 K CA -0.797 55.204 56.287 -0.477 0.000 0.833 599 K CB 1.187 33.386 32.500 -0.502 0.000 1.102 599 K HN 0.632 nan 8.250 nan 0.000 0.436 600 V N 3.044 122.669 119.914 -0.481 0.000 2.881 600 V HA 0.180 4.296 4.120 -0.008 0.000 0.303 600 V C 0.862 176.769 176.094 -0.311 0.000 1.070 600 V CA -0.217 61.810 62.300 -0.454 0.000 1.074 600 V CB 0.935 32.324 31.823 -0.724 0.000 1.012 600 V HN 0.926 nan 8.190 nan 0.000 0.482 601 L N 2.696 123.771 121.223 -0.246 0.000 2.298 601 L HA 0.303 4.639 4.340 -0.008 0.000 0.209 601 L C 1.105 177.891 176.870 -0.141 0.000 1.084 601 L CA 0.742 55.482 54.840 -0.167 0.000 0.816 601 L CB -0.244 41.736 42.059 -0.131 0.000 0.967 601 L HN 1.054 nan 8.230 nan 0.000 0.460 602 N N -3.148 115.452 118.700 -0.167 0.000 3.116 602 N HA 0.062 4.798 4.740 -0.008 0.000 0.244 602 N C -0.608 174.828 175.510 -0.124 0.000 1.485 602 N CA -0.671 52.311 53.050 -0.112 0.000 0.884 602 N CB 0.794 39.232 38.487 -0.082 0.000 1.415 602 N HN -0.289 nan 8.380 nan 0.000 0.524 603 N N 0.057 118.745 118.700 -0.021 0.000 2.519 603 N HA -0.140 4.595 4.740 -0.008 0.000 0.186 603 N C 1.658 177.164 175.510 -0.008 0.000 1.062 603 N CA 1.452 54.554 53.050 0.087 0.000 0.910 603 N CB -0.079 38.451 38.487 0.073 0.000 0.958 603 N HN 0.619 nan 8.380 nan 0.000 0.445 604 S N -0.114 115.534 115.700 -0.085 0.000 2.447 604 S HA -0.137 4.328 4.470 -0.008 0.000 0.233 604 S C 1.618 176.112 174.600 -0.177 0.000 1.006 604 S CA 0.773 58.907 58.200 -0.109 0.000 0.957 604 S CB -0.159 62.982 63.200 -0.097 0.000 0.773 604 S HN 0.339 nan 8.310 nan 0.000 0.507 605 Q N -0.429 119.205 119.800 -0.276 0.000 2.432 605 Q HA 0.203 4.538 4.340 -0.008 0.000 0.205 605 Q C -0.473 175.208 176.000 -0.532 0.000 0.945 605 Q CA 0.240 55.805 55.803 -0.397 0.000 0.924 605 Q CB -0.099 28.365 28.738 -0.457 0.000 1.016 605 Q HN 0.583 nan 8.270 nan 0.000 0.503 606 F N 1.878 121.565 119.950 -0.438 0.000 2.679 606 F HA 0.111 4.633 4.527 -0.008 0.000 0.351 606 F C 0.734 176.260 175.800 -0.456 0.000 1.279 606 F CA -0.285 57.303 58.000 -0.688 0.000 1.227 606 F CB -0.279 38.308 39.000 -0.688 0.000 1.623 606 F HN -0.125 nan 8.300 nan 0.000 0.666 607 R N 1.672 122.050 120.500 -0.204 0.000 2.484 607 R HA -0.030 4.305 4.340 -0.008 0.000 0.293 607 R C 0.938 177.083 176.300 -0.257 0.000 1.023 607 R CA -0.128 55.858 56.100 -0.190 0.000 1.037 607 R CB 0.431 30.611 30.300 -0.201 0.000 0.951 607 R HN 0.424 nan 8.270 nan 0.000 0.418 608 D N 1.652 121.861 120.400 -0.320 0.000 2.182 608 D HA -0.168 4.467 4.640 -0.008 0.000 0.201 608 D C 1.601 177.409 176.300 -0.821 0.000 0.986 608 D CA 1.962 55.682 54.000 -0.466 0.000 0.847 608 D CB 0.015 40.689 40.800 -0.210 0.000 0.942 608 D HN 0.658 nan 8.370 nan 0.000 0.467 609 S N -0.261 114.897 115.700 -0.904 0.000 2.555 609 S HA -0.122 4.343 4.470 -0.008 0.000 0.230 609 S C 0.833 175.108 174.600 -0.541 0.000 0.978 609 S CA -0.090 57.251 58.200 -1.432 0.000 0.934 609 S CB -0.762 61.818 63.200 -1.032 0.000 0.766 609 S HN 0.248 nan 8.310 nan 0.000 0.533 610 F N 0.670 120.420 119.950 -0.333 0.000 3.057 610 F HA -0.172 4.350 4.527 -0.009 0.000 0.287 610 F C 0.752 176.468 175.800 -0.139 0.000 0.834 610 F CA 0.716 58.553 58.000 -0.272 0.000 1.147 610 F CB -2.279 36.514 39.000 -0.344 0.000 1.245 610 F HN 0.383 nan 8.300 nan 0.000 0.509 611 S N 0.441 116.128 115.700 -0.021 0.000 2.130 611 S HA 0.512 4.977 4.470 -0.008 0.000 0.165 611 S C -2.181 172.349 174.600 -0.116 0.000 1.677 611 S CA -1.359 56.857 58.200 0.028 0.000 1.227 611 S CB 0.532 63.784 63.200 0.087 0.000 1.115 611 S HN -0.097 nan 8.310 nan 0.000 0.452 612 P HA 0.187 nan 4.420 nan 0.000 0.272 612 P C -0.627 176.308 177.300 -0.607 0.000 1.240 612 P CA -0.336 62.445 63.100 -0.531 0.000 0.791 612 P CB 0.408 31.629 31.700 -0.799 0.000 0.978 613 D N 0.459 120.592 120.400 -0.445 0.000 2.470 613 D HA 0.036 4.671 4.640 -0.008 0.000 0.226 613 D C 0.352 176.444 176.300 -0.347 0.000 1.196 613 D CA 0.145 53.966 54.000 -0.298 0.000 0.979 613 D CB -0.613 40.070 40.800 -0.195 0.000 1.059 613 D HN 0.282 nan 8.370 nan 0.000 0.515 614 Y N 1.893 122.072 120.300 -0.202 0.000 2.373 614 Y HA -0.088 4.462 4.550 0.000 0.000 0.293 614 Y C 2.433 178.242 175.900 -0.151 0.000 1.129 614 Y CA 0.790 58.696 58.100 -0.324 0.000 1.226 614 Y CB 0.077 38.321 38.460 -0.361 0.000 1.000 614 Y HN 0.519 nan 8.280 nan 0.000 0.549 615 A N 0.204 123.059 122.820 0.058 0.000 2.019 615 A HA -0.178 4.137 4.320 -0.008 0.000 0.219 615 A C 1.711 179.306 177.584 0.019 0.000 1.164 615 A CA 1.730 53.797 52.037 0.050 0.000 0.644 615 A CB -0.395 18.623 19.000 0.029 0.000 0.805 615 A HN 0.458 nan 8.150 nan 0.000 0.449 616 N N -0.971 117.711 118.700 -0.031 0.000 2.203 616 N HA 0.241 4.976 4.740 -0.008 0.000 0.207 616 N C -0.418 175.054 175.510 -0.063 0.000 1.130 616 N CA 0.028 53.049 53.050 -0.049 0.000 0.861 616 N CB 0.542 38.984 38.487 -0.075 0.000 1.005 616 N HN 0.356 nan 8.380 nan 0.000 0.507 617 L N 0.910 122.104 121.223 -0.048 0.000 2.343 617 L HA 0.272 4.608 4.340 -0.008 0.000 0.275 617 L C 0.262 177.216 176.870 0.139 0.000 1.056 617 L CA -0.307 54.520 54.840 -0.020 0.000 0.804 617 L CB 1.429 43.419 42.059 -0.116 0.000 1.203 617 L HN -0.138 nan 8.230 nan 0.000 0.440 618 T N 2.300 116.908 114.554 0.091 0.000 2.727 618 T HA 0.123 4.469 4.350 -0.008 0.000 0.295 618 T C -0.127 174.641 174.700 0.114 0.000 0.915 618 T CA -0.168 61.977 62.100 0.074 0.000 1.066 618 T CB 0.509 69.367 68.868 -0.016 0.000 0.891 618 T HN 0.454 nan 8.240 nan 0.000 0.516 619 Q N 2.973 122.809 119.800 0.060 0.000 2.288 619 Q HA 0.336 4.672 4.340 -0.008 0.000 0.254 619 Q C -0.578 175.330 176.000 -0.154 0.000 0.932 619 Q CA -0.630 55.041 55.803 -0.219 0.000 0.902 619 Q CB 0.770 29.311 28.738 -0.327 0.000 1.203 619 Q HN 0.449 nan 8.270 nan 0.000 0.415 620 V N 5.451 125.259 119.914 -0.175 0.000 2.508 620 V HA 0.028 4.143 4.120 -0.008 0.000 0.281 620 V C 1.382 177.415 176.094 -0.101 0.000 1.041 620 V CA 0.284 62.536 62.300 -0.080 0.000 1.016 620 V CB 0.964 32.778 31.823 -0.016 0.000 0.984 620 V HN 0.869 nan 8.190 nan 0.000 0.478 621 R N 4.027 124.488 120.500 -0.064 0.000 2.093 621 R HA 0.033 4.368 4.340 -0.008 0.000 0.224 621 R C 0.548 176.816 176.300 -0.053 0.000 1.101 621 R CA 0.867 56.932 56.100 -0.058 0.000 0.979 621 R CB 0.232 30.509 30.300 -0.039 0.000 0.877 621 R HN 0.728 nan 8.270 nan 0.000 0.441 622 N N 2.046 120.721 118.700 -0.043 0.000 3.114 622 N HA 0.217 4.952 4.740 -0.008 0.000 0.289 622 N C -2.555 172.926 175.510 -0.047 0.000 1.519 622 N CA -1.028 51.999 53.050 -0.040 0.000 1.026 622 N CB 1.666 40.136 38.487 -0.028 0.000 1.306 622 N HN 0.215 nan 8.380 nan 0.000 0.495 623 P HA 0.235 nan 4.420 nan 0.000 0.292 623 P C -0.393 176.868 177.300 -0.066 0.000 1.326 623 P CA -0.319 62.739 63.100 -0.070 0.000 0.787 623 P CB 1.027 32.675 31.700 -0.085 0.000 0.903 624 K N 4.039 124.400 120.400 -0.066 0.000 2.237 624 K HA 0.272 4.587 4.320 -0.008 0.000 0.283 624 K C -0.002 176.559 176.600 -0.066 0.000 1.080 624 K CA 0.079 56.331 56.287 -0.058 0.000 0.965 624 K CB -0.314 32.155 32.500 -0.051 0.000 1.098 624 K HN 0.487 nan 8.250 nan 0.000 0.434 625 I N 3.904 124.433 120.570 -0.067 0.000 2.465 625 I HA 0.358 4.524 4.170 -0.008 0.000 0.291 625 I C -0.426 175.650 176.117 -0.069 0.000 1.014 625 I CA -0.874 60.376 61.300 -0.083 0.000 1.093 625 I CB 1.609 39.548 38.000 -0.102 0.000 1.267 625 I HN 0.422 nan 8.210 nan 0.000 0.431 626 I N 6.971 127.498 120.570 -0.071 0.000 2.498 626 I HA 0.419 4.584 4.170 -0.008 0.000 0.290 626 I C -0.941 175.143 176.117 -0.056 0.000 1.032 626 I CA -0.711 60.559 61.300 -0.050 0.000 1.073 626 I CB 2.055 40.036 38.000 -0.032 0.000 1.251 626 I HN 0.368 nan 8.210 nan 0.000 0.426 627 I N 7.090 127.641 120.570 -0.032 0.000 2.301 627 I HA 0.231 4.397 4.170 -0.008 0.000 0.292 627 I C 0.425 176.551 176.117 0.016 0.000 1.046 627 I CA -0.328 60.969 61.300 -0.005 0.000 1.282 627 I CB -0.161 37.856 38.000 0.028 0.000 1.409 627 I HN 0.514 nan 8.210 nan 0.000 0.484 628 N N 3.052 121.767 118.700 0.025 0.000 2.444 628 N HA 0.046 4.781 4.740 -0.008 0.000 0.255 628 N C 1.326 176.861 175.510 0.041 0.000 1.255 628 N CA -0.067 53.002 53.050 0.030 0.000 0.933 628 N CB 0.737 39.244 38.487 0.033 0.000 1.143 628 N HN 0.612 nan 8.380 nan 0.000 0.453 629 S N -0.074 115.645 115.700 0.031 0.000 2.447 629 S HA -0.177 4.289 4.470 -0.008 0.000 0.233 629 S C 1.131 175.751 174.600 0.034 0.000 1.006 629 S CA 1.168 59.386 58.200 0.030 0.000 0.957 629 S CB -0.286 62.927 63.200 0.021 0.000 0.773 629 S HN 0.774 nan 8.310 nan 0.000 0.507 630 D N 0.643 121.066 120.400 0.039 0.000 2.347 630 D HA 0.201 4.837 4.640 -0.008 0.000 0.215 630 D C 1.509 177.839 176.300 0.050 0.000 0.976 630 D CA 0.869 54.892 54.000 0.039 0.000 0.884 630 D CB -0.710 40.112 40.800 0.038 0.000 0.915 630 D HN 0.640 nan 8.370 nan 0.000 0.526 631 G N -0.132 108.712 108.800 0.074 0.000 2.218 631 G HA2 -0.235 3.720 3.960 -0.008 0.000 0.216 631 G HA3 -0.235 3.720 3.960 -0.008 0.000 0.216 631 G C 0.406 175.425 174.900 0.199 0.000 0.994 631 G CA 0.287 45.450 45.100 0.106 0.000 0.637 631 G HN 0.801 nan 8.290 nan 0.000 0.505 632 S N 0.032 115.834 115.700 0.171 0.000 2.645 632 S HA 0.859 5.325 4.470 -0.008 0.000 0.266 632 S C 0.228 174.912 174.600 0.140 0.000 1.258 632 S CA 0.631 58.963 58.200 0.220 0.000 0.990 632 S CB 2.155 65.434 63.200 0.131 0.000 0.967 632 S HN 1.978 nan 8.310 nan 0.000 0.556 633 A N 0.785 123.610 122.820 0.009 0.000 2.401 633 A HA 0.740 5.056 4.320 -0.008 0.000 0.310 633 A C -0.442 177.058 177.584 -0.139 0.000 1.075 633 A CA -0.847 51.067 52.037 -0.204 0.000 0.746 633 A CB 1.533 20.115 19.000 -0.697 0.000 1.277 633 A HN 0.817 nan 8.150 nan 0.000 0.425 634 T N 1.471 115.960 114.554 -0.108 0.000 2.809 634 T HA 0.499 4.845 4.350 -0.008 0.000 0.284 634 T C -0.725 173.930 174.700 -0.075 0.000 0.992 634 T CA -0.328 61.737 62.100 -0.059 0.000 0.957 634 T CB 1.176 70.032 68.868 -0.021 0.000 0.942 634 T HN 0.471 nan 8.240 nan 0.000 0.439 635 V N 3.418 123.293 119.914 -0.064 0.000 2.350 635 V HA 0.294 4.409 4.120 -0.008 0.000 0.276 635 V C 0.008 176.070 176.094 -0.053 0.000 1.028 635 V CA -0.726 61.531 62.300 -0.073 0.000 0.860 635 V CB 1.265 33.039 31.823 -0.083 0.000 0.990 635 V HN 0.802 nan 8.190 nan 0.000 0.453 636 D N 4.523 124.887 120.400 -0.061 0.000 2.441 636 D HA 0.293 4.928 4.640 -0.008 0.000 0.221 636 D C 0.807 177.049 176.300 -0.097 0.000 1.156 636 D CA -0.071 53.898 54.000 -0.053 0.000 0.896 636 D CB 1.272 42.048 40.800 -0.040 0.000 1.028 636 D HN 0.434 nan 8.370 nan 0.000 0.509 637 L N 2.720 123.865 121.223 -0.130 0.000 2.270 637 L HA 0.189 4.524 4.340 -0.008 0.000 0.210 637 L C 1.704 178.461 176.870 -0.188 0.000 1.104 637 L CA 0.541 55.225 54.840 -0.261 0.000 0.804 637 L CB -0.565 41.248 42.059 -0.411 0.000 0.937 637 L HN 0.639 nan 8.230 nan 0.000 0.450 638 G N 0.300 109.044 108.800 -0.093 0.000 2.512 638 G HA2 -0.250 3.706 3.960 -0.008 0.000 0.240 638 G HA3 -0.250 3.706 3.960 -0.008 0.000 0.240 638 G C -0.726 174.144 174.900 -0.050 0.000 1.246 638 G CA -0.252 44.815 45.100 -0.056 0.000 0.919 638 G HN 0.202 nan 8.290 nan 0.000 0.577 639 D N 1.802 122.176 120.400 -0.043 0.000 2.453 639 D HA 0.363 4.998 4.640 -0.008 0.000 0.223 639 D C 1.811 178.058 176.300 -0.089 0.000 1.183 639 D CA 0.350 54.313 54.000 -0.062 0.000 0.933 639 D CB 0.154 40.933 40.800 -0.035 0.000 1.038 639 D HN 0.684 nan 8.370 nan 0.000 0.513 640 I N -1.022 119.486 120.570 -0.103 0.000 3.059 640 I HA 0.154 4.319 4.170 -0.008 0.000 0.270 640 I C 1.358 177.405 176.117 -0.116 0.000 1.238 640 I CA 0.153 61.432 61.300 -0.035 0.000 1.478 640 I CB -0.099 37.922 38.000 0.033 0.000 1.097 640 I HN 0.317 nan 8.210 nan 0.000 0.455 641 G N 2.580 111.145 108.800 -0.391 0.000 2.591 641 G HA2 -0.430 3.526 3.960 -0.008 0.000 0.298 641 G HA3 -0.430 3.526 3.960 -0.008 0.000 0.298 641 G C 0.787 175.488 174.900 -0.332 0.000 1.195 641 G CA 1.228 45.902 45.100 -0.711 0.000 0.989 641 G HN 0.659 nan 8.290 nan 0.000 0.551 642 T N -0.374 114.136 114.554 -0.073 0.000 3.122 642 T HA 0.595 4.940 4.350 -0.008 0.000 0.250 642 T C 1.163 175.879 174.700 0.026 0.000 1.067 642 T CA 0.463 62.582 62.100 0.031 0.000 0.966 642 T CB -0.083 68.850 68.868 0.109 0.000 1.002 642 T HN 0.560 nan 8.240 nan 0.000 0.542 643 L N 1.884 123.122 121.223 0.026 0.000 2.456 643 L HA 0.525 4.861 4.340 -0.008 0.000 0.272 643 L C 1.061 177.973 176.870 0.070 0.000 1.189 643 L CA -0.403 54.451 54.840 0.023 0.000 0.846 643 L CB 0.416 42.508 42.059 0.055 0.000 1.111 643 L HN 0.347 nan 8.230 nan 0.000 0.475 644 G N 1.765 110.557 108.800 -0.013 0.000 2.371 644 G HA2 0.537 4.493 3.960 -0.008 0.000 0.326 644 G HA3 0.537 4.493 3.960 -0.008 0.000 0.326 644 G C -1.614 173.246 174.900 -0.068 0.000 1.127 644 G CA -0.194 44.990 45.100 0.140 0.000 0.885 644 G HN 0.343 nan 8.290 nan 0.000 0.477 645 Y N 0.227 120.609 120.300 0.138 0.000 2.499 645 Y HA 0.569 5.113 4.550 -0.010 0.000 0.347 645 Y C 0.226 176.220 175.900 0.157 0.000 0.987 645 Y CA -0.706 57.429 58.100 0.058 0.000 1.044 645 Y CB 2.558 41.018 38.460 -0.000 0.000 1.245 645 Y HN 0.328 nan 8.280 nan 0.000 0.461 646 I N 4.386 125.122 120.570 0.275 0.000 2.406 646 I HA 0.435 4.600 4.170 -0.008 0.000 0.290 646 I C -0.948 175.399 176.117 0.385 0.000 0.999 646 I CA -0.587 60.931 61.300 0.363 0.000 1.124 646 I CB 1.570 39.714 38.000 0.241 0.000 1.289 646 I HN 0.396 nan 8.210 nan 0.000 0.441 647 I N 6.250 126.999 120.570 0.299 0.000 2.355 647 I HA 0.393 4.558 4.170 -0.008 0.000 0.288 647 I C 0.025 176.254 176.117 0.186 0.000 0.999 647 I CA -0.548 60.877 61.300 0.207 0.000 1.163 647 I CB 1.419 39.470 38.000 0.085 0.000 1.316 647 I HN 0.500 nan 8.210 nan 0.000 0.454 648 R N 5.690 126.320 120.500 0.218 0.000 2.215 648 R HA 0.459 4.794 4.340 -0.008 0.000 0.337 648 R C -0.740 175.621 176.300 0.103 0.000 1.010 648 R CA -0.200 55.979 56.100 0.132 0.000 0.871 648 R CB 1.001 31.270 30.300 -0.051 0.000 1.134 648 R HN 0.787 nan 8.270 nan 0.000 0.477 649 S N 3.226 119.018 115.700 0.155 0.000 2.532 649 S HA 0.453 4.918 4.470 -0.008 0.000 0.301 649 S C -0.531 174.218 174.600 0.249 0.000 1.083 649 S CA -1.043 57.310 58.200 0.256 0.000 1.025 649 S CB 2.212 65.668 63.200 0.426 0.000 1.056 649 S HN 0.589 nan 8.310 nan 0.000 0.494 650 K N 2.182 122.730 120.400 0.246 0.000 2.682 650 K HA 0.345 4.661 4.320 -0.008 0.000 0.189 650 K C -2.775 173.851 176.600 0.043 0.000 1.062 650 K CA -1.881 54.481 56.287 0.124 0.000 0.997 650 K CB 1.010 33.461 32.500 -0.081 0.000 1.405 650 K HN 0.509 nan 8.250 nan 0.000 0.588 651 P HA -0.002 nan 4.420 nan 0.000 0.271 651 P C -0.790 176.463 177.300 -0.079 0.000 1.216 651 P CA -0.143 62.579 63.100 -0.629 0.000 0.771 651 P CB 0.587 31.747 31.700 -0.900 0.000 0.864 652 N N 0.361 119.013 118.700 -0.079 0.000 2.530 652 N HA 0.196 4.931 4.740 -0.008 0.000 0.273 652 N C 0.357 175.925 175.510 0.097 0.000 1.173 652 N CA -0.081 53.017 53.050 0.081 0.000 0.967 652 N CB 0.242 38.745 38.487 0.027 0.000 1.109 652 N HN 0.429 nan 8.380 nan 0.000 0.453 653 T N -0.516 114.096 114.554 0.097 0.000 2.913 653 T HA 0.265 4.610 4.350 -0.008 0.000 0.297 653 T C 0.236 174.854 174.700 -0.137 0.000 1.029 653 T CA -0.673 61.375 62.100 -0.087 0.000 1.104 653 T CB 0.292 69.200 68.868 0.067 0.000 0.964 653 T HN 0.198 nan 8.240 nan 0.000 0.532 654 L N 4.132 125.175 121.223 -0.300 0.000 2.331 654 L HA 0.353 4.688 4.340 -0.008 0.000 0.278 654 L C -1.631 175.180 176.870 -0.099 0.000 1.106 654 L CA -2.252 52.467 54.840 -0.201 0.000 0.824 654 L CB 0.608 42.498 42.059 -0.282 0.000 1.142 654 L HN 0.559 nan 8.230 nan 0.000 0.443 655 P HA 0.025 nan 4.420 nan 0.000 0.268 655 P C -0.567 176.730 177.300 -0.005 0.000 1.204 655 P CA 0.022 63.116 63.100 -0.010 0.000 0.768 655 P CB 0.605 32.303 31.700 -0.004 0.000 0.842 656 D N -0.772 119.626 120.400 -0.004 0.000 2.945 656 D HA -0.231 4.405 4.640 -0.008 0.000 0.225 656 D C -0.357 175.916 176.300 -0.045 0.000 1.158 656 D CA 0.912 54.898 54.000 -0.022 0.000 0.805 656 D CB -2.175 38.611 40.800 -0.024 0.000 1.098 656 D HN 0.405 nan 8.370 nan 0.000 0.426 657 F N 0.806 120.617 119.950 -0.232 0.000 2.427 657 F HA 0.431 4.954 4.527 -0.006 0.000 0.352 657 F C 0.487 176.077 175.800 -0.350 0.000 1.100 657 F CA -0.103 57.689 58.000 -0.345 0.000 1.191 657 F CB 1.074 39.736 39.000 -0.563 0.000 1.128 657 F HN -0.137 nan 8.300 nan 0.000 0.533 658 S N 3.926 119.018 115.700 -1.012 0.000 2.542 658 S HA 0.853 5.318 4.470 -0.008 0.000 0.293 658 S C -0.137 173.920 174.600 -0.905 0.000 1.089 658 S CA 0.310 58.093 58.200 -0.694 0.000 0.961 658 S CB 1.119 64.094 63.200 -0.375 0.000 1.062 658 S HN 1.510 nan 8.310 nan 0.000 0.483 659 G N 3.104 111.646 108.800 -0.431 0.000 2.408 659 G HA2 -0.057 3.898 3.960 -0.008 0.000 0.204 659 G HA3 -0.057 3.898 3.960 -0.008 0.000 0.204 659 G C -1.387 173.527 174.900 0.023 0.000 1.186 659 G CA -0.373 44.584 45.100 -0.238 0.000 1.139 659 G HN 0.790 nan 8.290 nan 0.000 0.563 660 I N 2.778 123.417 120.570 0.114 0.000 2.315 660 I HA 0.510 4.675 4.170 -0.008 0.000 0.291 660 I C 1.321 177.677 176.117 0.400 0.000 1.006 660 I CA 0.173 61.625 61.300 0.253 0.000 1.265 660 I CB 0.084 38.178 38.000 0.157 0.000 1.387 660 I HN 0.901 nan 8.210 nan 0.000 0.475 661 G N 5.797 114.915 108.800 0.530 0.000 2.415 661 G HA2 0.493 4.448 3.960 -0.008 0.000 0.269 661 G HA3 0.493 4.448 3.960 -0.008 0.000 0.269 661 G C -0.524 174.608 174.900 0.387 0.000 1.209 661 G CA -0.188 45.215 45.100 0.504 0.000 0.835 661 G HN 0.387 nan 8.290 nan 0.000 0.534 662 V N 2.795 122.888 119.914 0.298 0.000 2.656 662 V HA 0.515 4.630 4.120 -0.008 0.000 0.307 662 V C -0.223 175.869 176.094 -0.003 0.000 1.051 662 V CA -0.627 61.752 62.300 0.132 0.000 0.893 662 V CB 1.793 33.667 31.823 0.084 0.000 0.999 662 V HN 0.628 nan 8.190 nan 0.000 0.426 663 L N 5.137 126.221 121.223 -0.232 0.000 2.376 663 L HA 0.665 5.000 4.340 -0.008 0.000 0.275 663 L C -0.488 176.179 176.870 -0.339 0.000 0.987 663 L CA -0.491 53.987 54.840 -0.603 0.000 0.828 663 L CB 2.012 43.185 42.059 -1.477 0.000 1.249 663 L HN 0.791 nan 8.230 nan 0.000 0.409 664 K N 1.377 121.708 120.400 -0.116 0.000 2.375 664 K HA 0.782 5.098 4.320 -0.008 0.000 0.249 664 K C -0.941 175.838 176.600 0.298 0.000 0.942 664 K CA -0.613 55.767 56.287 0.156 0.000 0.806 664 K CB 2.218 34.778 32.500 0.100 0.000 1.227 664 K HN 0.402 nan 8.250 nan 0.000 0.430 665 S N 0.971 116.884 115.700 0.355 0.000 2.498 665 S HA 0.274 4.740 4.470 -0.008 0.000 0.317 665 S C -0.821 173.913 174.600 0.222 0.000 1.090 665 S CA -0.813 57.559 58.200 0.286 0.000 1.089 665 S CB 1.182 64.511 63.200 0.215 0.000 0.997 665 S HN 0.749 nan 8.310 nan 0.000 0.470 666 E N 2.508 122.828 120.200 0.199 0.000 2.113 666 E HA 0.252 4.597 4.350 -0.008 0.000 0.273 666 E C -1.750 175.008 176.600 0.263 0.000 0.924 666 E CA -0.696 55.822 56.400 0.198 0.000 0.764 666 E CB 0.770 30.555 29.700 0.141 0.000 1.104 666 E HN 0.720 nan 8.360 nan 0.000 0.406 667 Y N 4.407 124.794 120.300 0.144 0.000 2.417 667 Y HA 0.241 4.786 4.550 -0.007 0.000 0.336 667 Y C -0.718 175.358 175.900 0.293 0.000 0.961 667 Y CA -1.033 57.176 58.100 0.183 0.000 1.215 667 Y CB 0.678 39.229 38.460 0.151 0.000 1.120 667 Y HN 0.371 nan 8.280 nan 0.000 0.499 668 T N 4.900 119.502 114.554 0.081 0.000 2.824 668 T HA 0.787 5.133 4.350 -0.008 0.000 0.280 668 T C -0.820 173.819 174.700 -0.101 0.000 0.995 668 T CA -0.433 61.620 62.100 -0.078 0.000 1.009 668 T CB 1.278 70.124 68.868 -0.037 0.000 0.955 668 T HN 0.557 nan 8.240 nan 0.000 0.452 669 F N -1.531 118.190 119.950 -0.382 0.000 2.817 669 F HA 0.714 5.236 4.527 -0.008 0.000 0.317 669 F C -1.215 174.484 175.800 -0.168 0.000 1.168 669 F CA -1.266 56.548 58.000 -0.311 0.000 0.911 669 F CB 0.741 39.427 39.000 -0.524 0.000 1.337 669 F HN 0.520 nan 8.300 nan 0.000 0.464 670 T N 2.587 117.170 114.554 0.049 0.000 2.779 670 T HA 0.411 4.756 4.350 -0.008 0.000 0.280 670 T C -0.201 174.617 174.700 0.198 0.000 0.987 670 T CA -0.718 61.390 62.100 0.013 0.000 0.966 670 T CB 0.954 69.845 68.868 0.038 0.000 0.933 670 T HN 0.830 nan 8.240 nan 0.000 0.442 671 N N 2.831 121.618 118.700 0.145 0.000 2.531 671 N HA 0.170 4.905 4.740 -0.008 0.000 0.301 671 N C 0.860 176.522 175.510 0.253 0.000 1.310 671 N CA -0.623 52.593 53.050 0.277 0.000 0.949 671 N CB -0.149 38.475 38.487 0.228 0.000 1.111 671 N HN 0.491 nan 8.380 nan 0.000 0.565 672 N N -0.588 118.253 118.700 0.236 0.000 2.061 672 N HA -0.193 4.542 4.740 -0.008 0.000 0.193 672 N C 0.300 175.873 175.510 0.105 0.000 1.030 672 N CA 1.495 54.659 53.050 0.189 0.000 0.856 672 N CB -0.200 38.366 38.487 0.132 0.000 1.023 672 N HN 0.642 nan 8.380 nan 0.000 0.424 673 K N 0.471 120.918 120.400 0.079 0.000 2.675 673 K HA 0.243 4.558 4.320 -0.008 0.000 0.213 673 K C -0.238 176.385 176.600 0.037 0.000 1.074 673 K CA -0.250 56.062 56.287 0.041 0.000 1.172 673 K CB 0.268 32.784 32.500 0.027 0.000 0.927 673 K HN -0.054 nan 8.250 nan 0.000 0.471 674 N N 1.805 120.541 118.700 0.061 0.000 2.725 674 N HA -0.190 4.545 4.740 -0.008 0.000 0.249 674 N C -1.414 174.105 175.510 0.015 0.000 1.103 674 N CA 0.914 53.993 53.050 0.049 0.000 0.707 674 N CB -0.871 37.638 38.487 0.038 0.000 1.043 674 N HN 0.639 nan 8.380 nan 0.000 0.553 675 Q N 0.015 119.814 119.800 -0.002 0.000 2.309 675 Q HA 0.439 4.774 4.340 -0.008 0.000 0.264 675 Q C -0.156 175.778 176.000 -0.111 0.000 1.008 675 Q CA -0.929 54.846 55.803 -0.046 0.000 0.853 675 Q CB 1.288 30.000 28.738 -0.043 0.000 1.314 675 Q HN 0.074 nan 8.270 nan 0.000 0.448 676 R N 1.662 122.081 120.500 -0.135 0.000 2.537 676 R HA 0.200 4.535 4.340 -0.008 0.000 0.280 676 R C -0.741 175.362 176.300 -0.328 0.000 1.058 676 R CA 0.290 56.257 56.100 -0.222 0.000 1.057 676 R CB 0.361 30.568 30.300 -0.156 0.000 0.973 676 R HN 0.621 nan 8.270 nan 0.000 0.438 677 D N 0.031 120.067 120.400 -0.607 0.000 2.645 677 D HA 0.412 5.047 4.640 -0.008 0.000 0.228 677 D C -1.278 174.592 176.300 -0.717 0.000 1.148 677 D CA -0.225 53.355 54.000 -0.699 0.000 0.860 677 D CB 1.980 42.225 40.800 -0.925 0.000 1.548 677 D HN 0.290 nan 8.370 nan 0.000 0.460 678 T N 2.524 116.867 114.554 -0.352 0.000 2.937 678 T HA 0.541 4.886 4.350 -0.008 0.000 0.297 678 T C -0.597 174.117 174.700 0.024 0.000 0.991 678 T CA -0.820 61.193 62.100 -0.144 0.000 0.990 678 T CB 1.273 70.092 68.868 -0.081 0.000 0.991 678 T HN 0.142 nan 8.240 nan 0.000 0.440 679 R N 1.449 122.052 120.500 0.173 0.000 2.803 679 R HA 0.935 5.270 4.340 -0.008 0.000 0.276 679 R C -0.868 175.569 176.300 0.228 0.000 0.978 679 R CA -0.877 55.358 56.100 0.224 0.000 0.939 679 R CB 2.241 32.738 30.300 0.327 0.000 1.179 679 R HN 0.750 nan 8.270 nan 0.000 0.472 680 A N 0.739 123.675 122.820 0.193 0.000 2.566 680 A HA 0.681 4.997 4.320 -0.008 0.000 0.292 680 A C -1.740 175.975 177.584 0.219 0.000 1.112 680 A CA -0.567 51.585 52.037 0.191 0.000 0.707 680 A CB 2.005 21.085 19.000 0.133 0.000 1.302 680 A HN 0.839 nan 8.150 nan 0.000 0.409 681 H N -0.840 118.294 119.070 0.106 0.000 3.029 681 H HA 0.669 5.220 4.556 -0.008 0.000 0.358 681 H C -0.741 174.652 175.328 0.107 0.000 1.129 681 H CA 0.449 56.547 56.048 0.084 0.000 1.230 681 H CB 1.770 31.562 29.762 0.049 0.000 1.827 681 H HN 1.150 nan 8.280 nan 0.000 0.530 682 A N 2.794 125.515 122.820 -0.164 0.000 2.386 682 A HA 0.720 5.035 4.320 -0.008 0.000 0.311 682 A C -1.054 176.530 177.584 -0.001 0.000 1.068 682 A CA -0.638 51.395 52.037 -0.007 0.000 0.743 682 A CB 1.611 20.594 19.000 -0.028 0.000 1.258 682 A HN 0.560 nan 8.150 nan 0.000 0.429 683 S N 0.886 116.637 115.700 0.085 0.000 2.532 683 S HA 0.671 5.136 4.470 -0.008 0.000 0.299 683 S C -0.084 174.548 174.600 0.054 0.000 1.105 683 S CA -0.477 57.778 58.200 0.092 0.000 1.018 683 S CB 1.547 64.849 63.200 0.170 0.000 1.021 683 S HN 1.136 nan 8.310 nan 0.000 0.483 684 S N 2.560 118.308 115.700 0.081 0.000 2.549 684 S HA 0.842 5.308 4.470 -0.008 0.000 0.297 684 S C -0.537 174.139 174.600 0.128 0.000 1.115 684 S CA -0.722 57.543 58.200 0.108 0.000 1.059 684 S CB 1.114 64.374 63.200 0.100 0.000 1.046 684 S HN 0.728 nan 8.310 nan 0.000 0.506 685 I N 0.982 121.653 120.570 0.169 0.000 2.692 685 I HA 0.355 4.521 4.170 -0.008 0.000 0.293 685 I C -1.257 174.960 176.117 0.167 0.000 1.200 685 I CA -0.574 60.805 61.300 0.131 0.000 1.036 685 I CB 2.281 40.332 38.000 0.086 0.000 1.258 685 I HN 0.774 nan 8.210 nan 0.000 0.421 686 Q N 5.044 124.895 119.800 0.085 0.000 2.304 686 Q HA 0.286 4.621 4.340 -0.008 0.000 0.260 686 Q C -1.377 174.660 176.000 0.060 0.000 0.965 686 Q CA 0.369 56.237 55.803 0.109 0.000 0.898 686 Q CB 0.641 29.407 28.738 0.045 0.000 1.196 686 Q HN 0.520 nan 8.270 nan 0.000 0.402 687 F N 4.223 124.194 119.950 0.035 0.000 2.626 687 F HA 0.198 4.719 4.527 -0.010 0.000 0.353 687 F C -0.318 175.473 175.800 -0.016 0.000 1.230 687 F CA -0.588 57.422 58.000 0.018 0.000 1.298 687 F CB 0.387 39.418 39.000 0.052 0.000 1.670 687 F HN 0.256 nan 8.300 nan 0.000 0.633 688 V N 4.158 124.089 119.914 0.028 0.000 2.403 688 V HA 0.042 4.158 4.120 -0.008 0.000 0.265 688 V C 1.403 177.494 176.094 -0.005 0.000 1.034 688 V CA -0.036 62.264 62.300 0.002 0.000 1.036 688 V CB 0.285 32.084 31.823 -0.041 0.000 1.032 688 V HN 0.668 nan 8.190 nan 0.000 0.478 689 R N 3.900 124.412 120.500 0.019 0.000 2.081 689 R HA -0.142 4.193 4.340 -0.008 0.000 0.235 689 R C 2.268 178.551 176.300 -0.028 0.000 1.131 689 R CA 1.477 57.583 56.100 0.011 0.000 0.960 689 R CB -0.294 30.015 30.300 0.014 0.000 0.856 689 R HN 0.770 nan 8.270 nan 0.000 0.436 690 A N 0.835 123.633 122.820 -0.036 0.000 2.067 690 A HA -0.159 4.156 4.320 -0.008 0.000 0.219 690 A C 1.767 179.300 177.584 -0.085 0.000 1.158 690 A CA 1.158 53.161 52.037 -0.055 0.000 0.661 690 A CB -0.156 18.821 19.000 -0.039 0.000 0.801 690 A HN 0.320 nan 8.150 nan 0.000 0.452 691 E N -1.221 118.931 120.200 -0.079 0.000 2.474 691 E HA 0.248 4.594 4.350 -0.008 0.000 0.195 691 E C 1.183 177.714 176.600 -0.115 0.000 1.039 691 E CA -0.060 56.283 56.400 -0.096 0.000 0.881 691 E CB 0.114 29.762 29.700 -0.087 0.000 0.970 691 E HN 0.625 nan 8.360 nan 0.000 0.486 692 L N -0.319 120.840 121.223 -0.107 0.000 2.577 692 L HA 0.351 4.686 4.340 -0.008 0.000 0.225 692 L C 0.905 177.711 176.870 -0.107 0.000 1.053 692 L CA -0.174 54.601 54.840 -0.108 0.000 0.866 692 L CB 0.343 42.354 42.059 -0.080 0.000 1.132 692 L HN -0.043 nan 8.230 nan 0.000 0.486 693 A N 0.412 123.168 122.820 -0.107 0.000 2.498 693 A HA 0.435 4.750 4.320 -0.008 0.000 0.239 693 A C 1.066 178.527 177.584 -0.206 0.000 1.068 693 A CA 0.548 52.516 52.037 -0.115 0.000 0.766 693 A CB 0.159 19.103 19.000 -0.093 0.000 1.003 693 A HN 0.285 nan 8.150 nan 0.000 0.497 694 G N 0.515 109.221 108.800 -0.158 0.000 2.830 694 G HA2 0.383 4.338 3.960 -0.008 0.000 0.172 694 G HA3 0.383 4.338 3.960 -0.008 0.000 0.172 694 G C -0.253 174.404 174.900 -0.406 0.000 1.782 694 G CA 0.227 45.218 45.100 -0.183 0.000 0.900 694 G HN 0.580 nan 8.290 nan 0.000 0.389 695 F N -1.174 118.785 119.950 0.016 0.000 2.591 695 F HA 0.596 5.117 4.527 -0.009 0.000 0.309 695 F C 0.551 176.368 175.800 0.029 0.000 1.098 695 F CA -0.416 57.598 58.000 0.023 0.000 0.937 695 F CB 2.354 41.362 39.000 0.013 0.000 1.250 695 F HN 0.571 nan 8.300 nan 0.000 0.447 696 G N 0.138 109.091 108.800 0.255 0.000 2.597 696 G HA2 0.753 4.709 3.960 -0.008 0.000 0.317 696 G HA3 0.753 4.709 3.960 -0.008 0.000 0.317 696 G C -0.936 174.057 174.900 0.155 0.000 1.230 696 G CA -0.770 44.432 45.100 0.169 0.000 0.996 696 G HN 0.965 nan 8.290 nan 0.000 0.490 697 G N -1.653 107.229 108.800 0.137 0.000 2.623 697 G HA2 0.751 4.707 3.960 -0.008 0.000 0.290 697 G HA3 0.751 4.707 3.960 -0.008 0.000 0.290 697 G C -1.425 173.603 174.900 0.213 0.000 1.437 697 G CA -0.446 44.731 45.100 0.127 0.000 0.798 697 G HN 1.341 nan 8.290 nan 0.000 0.488 698 F N -1.397 118.550 119.950 -0.005 0.000 2.685 698 F HA 0.964 5.486 4.527 -0.008 0.000 0.315 698 F C 0.070 175.794 175.800 -0.127 0.000 1.126 698 F CA -0.656 57.332 58.000 -0.021 0.000 0.950 698 F CB 1.600 40.614 39.000 0.023 0.000 1.360 698 F HN 1.269 nan 8.300 nan 0.000 0.469 699 G N -0.962 107.696 108.800 -0.237 0.000 2.488 699 G HA2 0.713 4.669 3.960 -0.008 0.000 0.301 699 G HA3 0.713 4.669 3.960 -0.008 0.000 0.301 699 G C -1.149 173.387 174.900 -0.607 0.000 1.339 699 G CA -0.291 44.296 45.100 -0.854 0.000 0.803 699 G HN 1.873 nan 8.290 nan 0.000 0.482 700 G N -2.170 105.997 108.800 -1.055 0.000 2.321 700 G HA2 0.550 4.506 3.960 -0.008 0.000 0.296 700 G HA3 0.550 4.506 3.960 -0.008 0.000 0.296 700 G C -2.267 172.464 174.900 -0.282 0.000 1.287 700 G CA -0.699 44.222 45.100 -0.299 0.000 0.846 700 G HN 0.718 nan 8.290 nan 0.000 0.508 701 Y N -1.041 119.451 120.300 0.320 0.000 2.468 701 Y HA 0.638 5.183 4.550 -0.008 0.000 0.342 701 Y C 0.226 176.383 175.900 0.428 0.000 1.021 701 Y CA -0.758 57.578 58.100 0.394 0.000 1.079 701 Y CB 2.657 41.344 38.460 0.378 0.000 1.226 701 Y HN 0.326 nan 8.280 nan 0.000 0.460 702 V N 2.704 122.890 119.914 0.454 0.000 2.448 702 V HA 0.442 4.557 4.120 -0.008 0.000 0.295 702 V C -1.091 175.089 176.094 0.143 0.000 1.025 702 V CA -0.900 61.454 62.300 0.089 0.000 0.859 702 V CB 0.701 32.493 31.823 -0.052 0.000 0.988 702 V HN 0.831 nan 8.190 nan 0.000 0.431 703 W N 3.644 124.823 121.300 -0.202 0.000 3.062 703 W HA 0.823 5.478 4.660 -0.008 0.000 0.336 703 W C -1.875 174.423 176.519 -0.369 0.000 1.224 703 W CA -1.560 55.651 57.345 -0.224 0.000 1.159 703 W CB 0.961 30.387 29.460 -0.057 0.000 1.454 703 W HN 0.335 nan 8.180 nan 0.000 0.569 704 F N 3.120 123.152 119.950 0.137 0.000 2.404 704 F HA 0.211 4.734 4.527 -0.007 0.000 0.358 704 F C 1.123 177.044 175.800 0.202 0.000 1.120 704 F CA -0.148 57.873 58.000 0.035 0.000 1.144 704 F CB 0.331 39.337 39.000 0.010 0.000 1.133 704 F HN 0.254 nan 8.300 nan 0.000 0.495 718 A N 1.129 124.086 122.820 0.228 0.000 2.546 718 A HA 0.541 4.857 4.320 -0.008 0.000 0.243 718 A C 0.773 178.502 177.584 0.242 0.000 1.063 718 A CA 0.605 52.783 52.037 0.235 0.000 0.757 718 A CB -0.119 18.991 19.000 0.184 0.000 0.991 718 A HN 2.373 nan 8.150 nan 0.000 0.503 719 A N 2.861 125.752 122.820 0.119 0.000 2.316 719 A HA 0.601 4.916 4.320 -0.008 0.000 0.311 719 A C 0.585 178.216 177.584 0.078 0.000 1.339 719 A CA 0.250 52.284 52.037 -0.005 0.000 0.960 719 A CB -0.340 18.326 19.000 -0.556 0.000 1.152 719 A HN 1.896 nan 8.150 nan 0.000 0.547 720 A N 1.946 124.849 122.820 0.138 0.000 2.310 720 A HA 0.641 4.956 4.320 -0.008 0.000 0.299 720 A C 1.284 178.920 177.584 0.086 0.000 1.147 720 A CA 0.186 52.288 52.037 0.109 0.000 0.818 720 A CB 0.120 19.185 19.000 0.108 0.000 1.096 720 A HN 2.562 nan 8.150 nan 0.000 0.495 721 G N 1.061 109.900 108.800 0.064 0.000 2.153 721 G HA2 -0.177 3.779 3.960 -0.008 0.000 0.252 721 G HA3 -0.177 3.779 3.960 -0.008 0.000 0.252 721 G C 0.091 175.017 174.900 0.043 0.000 0.994 721 G CA 0.159 45.288 45.100 0.049 0.000 0.698 721 G HN 0.647 nan 8.290 nan 0.000 0.521 722 I N 1.919 122.511 120.570 0.036 0.000 2.533 722 I HA 0.140 4.305 4.170 -0.008 0.000 0.284 722 I C 1.180 177.309 176.117 0.020 0.000 1.109 722 I CA 0.297 61.614 61.300 0.028 0.000 1.412 722 I CB 0.285 38.289 38.000 0.008 0.000 1.396 722 I HN 0.044 nan 8.210 nan 0.000 0.543 723 T N 6.663 121.232 114.554 0.024 0.000 2.817 723 T HA 0.285 4.631 4.350 -0.008 0.000 0.295 723 T C 0.233 174.915 174.700 -0.029 0.000 0.958 723 T CA -0.268 61.836 62.100 0.006 0.000 1.157 723 T CB 0.528 69.409 68.868 0.022 0.000 0.898 723 T HN 0.306 nan 8.240 nan 0.000 0.536 724 V N 5.248 125.113 119.914 -0.082 0.000 2.444 724 V HA 0.394 4.510 4.120 -0.008 0.000 0.294 724 V C -0.158 175.928 176.094 -0.013 0.000 1.022 724 V CA -1.150 61.026 62.300 -0.205 0.000 0.850 724 V CB 1.570 33.108 31.823 -0.474 0.000 0.992 724 V HN 0.750 nan 8.190 nan 0.000 0.426 725 N N 3.321 121.972 118.700 -0.082 0.000 2.430 725 N HA 0.540 5.276 4.740 -0.008 0.000 0.292 725 N C -0.835 174.566 175.510 -0.182 0.000 1.051 725 N CA -0.517 52.508 53.050 -0.042 0.000 0.917 725 N CB 2.478 40.934 38.487 -0.052 0.000 1.164 725 N HN 0.591 nan 8.380 nan 0.000 0.484 726 L N 2.931 123.936 121.223 -0.364 0.000 2.264 726 L HA 0.483 4.818 4.340 -0.008 0.000 0.289 726 L C -1.045 175.703 176.870 -0.203 0.000 1.044 726 L CA -0.199 54.323 54.840 -0.530 0.000 0.807 726 L CB 0.221 41.596 42.059 -1.140 0.000 1.192 726 L HN 0.365 nan 8.230 nan 0.000 0.425 727 L N 3.362 124.527 121.223 -0.096 0.000 2.333 727 L HA 0.559 4.894 4.340 -0.008 0.000 0.269 727 L C -0.525 176.370 176.870 0.042 0.000 1.010 727 L CA -1.237 53.593 54.840 -0.016 0.000 0.818 727 L CB 1.747 43.791 42.059 -0.025 0.000 1.306 727 L HN 0.605 nan 8.230 nan 0.000 0.430 728 D N 0.700 121.124 120.400 0.040 0.000 2.377 728 D HA 0.174 4.810 4.640 -0.008 0.000 0.245 728 D C -2.165 174.125 176.300 -0.017 0.000 1.196 728 D CA -2.043 51.952 54.000 -0.008 0.000 0.962 728 D CB 0.502 41.317 40.800 0.026 0.000 1.127 728 D HN 0.148 nan 8.370 nan 0.000 0.471 729 P HA -0.104 nan 4.420 nan 0.000 0.221 729 P C 1.107 178.421 177.300 0.024 0.000 1.145 729 P CA 1.842 64.935 63.100 -0.011 0.000 0.795 729 P CB -0.144 31.547 31.700 -0.014 0.000 0.775 730 T N -5.731 108.847 114.554 0.040 0.000 3.088 730 T HA 0.269 4.614 4.350 -0.008 0.000 0.259 730 T C 1.543 176.285 174.700 0.070 0.000 1.122 730 T CA 0.722 62.862 62.100 0.067 0.000 1.095 730 T CB -0.675 68.255 68.868 0.105 0.000 0.930 730 T HN 0.224 nan 8.240 nan 0.000 0.508 731 G N 1.035 109.868 108.800 0.055 0.000 2.179 731 G HA2 -0.135 3.820 3.960 -0.008 0.000 0.220 731 G HA3 -0.135 3.820 3.960 -0.008 0.000 0.220 731 G C -0.060 174.874 174.900 0.056 0.000 0.990 731 G CA -0.211 44.914 45.100 0.042 0.000 0.646 731 G HN 0.514 nan 8.290 nan 0.000 0.517 732 I N 1.478 122.103 120.570 0.092 0.000 2.496 732 I HA 0.237 4.402 4.170 -0.008 0.000 0.285 732 I C 1.198 177.362 176.117 0.078 0.000 1.080 732 I CA -0.504 60.867 61.300 0.120 0.000 1.404 732 I CB 1.028 39.146 38.000 0.197 0.000 1.403 732 I HN 0.265 nan 8.210 nan 0.000 0.539 733 R N 5.847 126.387 120.500 0.067 0.000 2.370 733 R HA 0.206 4.541 4.340 -0.008 0.000 0.309 733 R C 0.337 176.663 176.300 0.044 0.000 1.059 733 R CA -0.113 56.008 56.100 0.036 0.000 0.981 733 R CB 0.570 30.888 30.300 0.030 0.000 0.972 733 R HN 0.646 nan 8.270 nan 0.000 0.437 734 L N 3.251 124.480 121.223 0.010 0.000 2.316 734 L HA 0.376 4.712 4.340 -0.008 0.000 0.207 734 L C 0.580 177.444 176.870 -0.009 0.000 1.070 734 L CA 0.349 55.197 54.840 0.013 0.000 0.820 734 L CB 0.226 42.306 42.059 0.035 0.000 0.992 734 L HN 0.707 nan 8.230 nan 0.000 0.466 735 A N -1.231 121.556 122.820 -0.055 0.000 2.612 735 A HA 0.657 4.972 4.320 -0.008 0.000 0.293 735 A C -0.969 176.673 177.584 0.097 0.000 1.075 735 A CA -0.286 51.765 52.037 0.024 0.000 0.680 735 A CB 1.797 20.830 19.000 0.054 0.000 1.279 735 A HN -0.141 nan 8.150 nan 0.000 0.411 736 T N -0.375 114.301 114.554 0.203 0.000 2.906 736 T HA 0.833 5.178 4.350 -0.008 0.000 0.295 736 T C -0.584 174.226 174.700 0.184 0.000 1.061 736 T CA 0.303 62.527 62.100 0.207 0.000 1.000 736 T CB 1.801 70.724 68.868 0.091 0.000 1.103 736 T HN 1.452 nan 8.240 nan 0.000 0.486 737 T N 0.737 115.345 114.554 0.089 0.000 2.711 737 T HA 0.733 5.078 4.350 -0.008 0.000 0.302 737 T C -1.406 173.256 174.700 -0.062 0.000 1.373 737 T CA -0.284 61.771 62.100 -0.075 0.000 1.000 737 T CB 1.412 70.068 68.868 -0.354 0.000 1.483 737 T HN 0.962 nan 8.240 nan 0.000 0.499 738 T N -0.273 114.240 114.554 -0.069 0.000 2.906 738 T HA 0.677 5.023 4.350 -0.008 0.000 0.295 738 T C 0.061 174.749 174.700 -0.020 0.000 1.075 738 T CA -0.640 61.440 62.100 -0.033 0.000 1.005 738 T CB 1.102 69.968 68.868 -0.004 0.000 1.136 738 T HN 0.895 nan 8.240 nan 0.000 0.498 739 T N 0.517 115.084 114.554 0.021 0.000 2.930 739 T HA 0.370 4.716 4.350 -0.008 0.000 0.306 739 T C 0.205 174.942 174.700 0.062 0.000 1.045 739 T CA -0.628 61.512 62.100 0.067 0.000 1.134 739 T CB 0.039 68.971 68.868 0.107 0.000 0.961 739 T HN 0.827 nan 8.240 nan 0.000 0.545 740 D N 2.013 122.457 120.400 0.075 0.000 2.376 740 D HA 0.078 4.713 4.640 -0.008 0.000 0.268 740 D C 1.373 177.729 176.300 0.095 0.000 1.252 740 D CA -1.072 52.970 54.000 0.070 0.000 1.041 740 D CB 0.203 41.040 40.800 0.061 0.000 1.109 740 D HN 0.485 nan 8.370 nan 0.000 0.552 741 I N -0.924 119.695 120.570 0.081 0.000 2.567 741 I HA -0.223 3.943 4.170 -0.008 0.000 0.257 741 I C 1.551 177.737 176.117 0.115 0.000 1.184 741 I CA 1.683 63.035 61.300 0.086 0.000 1.451 741 I CB -0.166 37.871 38.000 0.061 0.000 1.089 741 I HN 0.611 nan 8.210 nan 0.000 0.441 742 T N -2.969 111.674 114.554 0.148 0.000 3.086 742 T HA 0.290 4.635 4.350 -0.008 0.000 0.250 742 T C 1.352 176.245 174.700 0.322 0.000 1.074 742 T CA 0.299 62.523 62.100 0.206 0.000 0.988 742 T CB 0.366 69.371 68.868 0.228 0.000 0.988 742 T HN 0.505 nan 8.240 nan 0.000 0.530 743 G N 1.007 109.969 108.800 0.271 0.000 2.136 743 G HA2 -0.255 3.700 3.960 -0.008 0.000 0.242 743 G HA3 -0.255 3.700 3.960 -0.008 0.000 0.242 743 G C -0.172 174.922 174.900 0.324 0.000 0.989 743 G CA 0.211 45.489 45.100 0.298 0.000 0.682 743 G HN 0.931 nan 8.290 nan 0.000 0.522 744 H N -0.191 118.932 119.070 0.089 0.000 2.458 744 H HA 0.668 5.219 4.556 -0.008 0.000 0.330 744 H C 0.046 175.325 175.328 -0.081 0.000 1.111 744 H CA -0.533 55.392 56.048 -0.205 0.000 1.245 744 H CB 0.650 30.146 29.762 -0.443 0.000 1.456 744 H HN 0.526 nan 8.280 nan 0.000 0.488 745 Y N 3.022 122.886 120.300 -0.726 0.000 2.602 745 Y HA 0.543 5.089 4.550 -0.007 0.000 0.342 745 Y C -1.384 174.042 175.900 -0.790 0.000 1.029 745 Y CA -1.267 56.488 58.100 -0.574 0.000 1.080 745 Y CB 1.423 39.651 38.460 -0.386 0.000 1.284 745 Y HN 0.806 nan 8.280 nan 0.000 0.485 746 N N 0.688 118.934 118.700 -0.756 0.000 2.598 746 N HA 0.381 5.116 4.740 -0.008 0.000 0.263 746 N C -2.352 172.603 175.510 -0.924 0.000 1.254 746 N CA -0.582 51.968 53.050 -0.833 0.000 0.863 746 N CB 1.810 40.010 38.487 -0.478 0.000 1.586 746 N HN 0.639 nan 8.380 nan 0.000 0.491 747 F N 0.488 120.089 119.950 -0.582 0.000 2.529 747 F HA 0.385 4.907 4.527 -0.008 0.000 0.320 747 F C -0.238 175.368 175.800 -0.324 0.000 1.118 747 F CA -0.357 57.391 58.000 -0.421 0.000 0.915 747 F CB 1.728 40.447 39.000 -0.469 0.000 1.161 747 F HN 0.490 nan 8.300 nan 0.000 0.445 748 D N -0.510 119.861 120.400 -0.048 0.000 2.585 748 D HA 0.330 4.966 4.640 -0.008 0.000 0.254 748 D C -0.797 175.467 176.300 -0.061 0.000 1.067 748 D CA -1.360 52.611 54.000 -0.048 0.000 1.090 748 D CB 0.466 41.224 40.800 -0.071 0.000 1.408 748 D HN 0.563 nan 8.370 nan 0.000 0.554 749 N N -1.387 117.270 118.700 -0.071 0.000 2.714 749 N HA -0.160 4.575 4.740 -0.008 0.000 0.253 749 N C -0.959 174.484 175.510 -0.111 0.000 1.024 749 N CA 0.213 53.113 53.050 -0.250 0.000 0.726 749 N CB -1.304 36.897 38.487 -0.478 0.000 0.908 749 N HN 0.330 nan 8.380 nan 0.000 0.542 750 L N -0.111 121.214 121.223 0.170 0.000 2.317 750 L HA 0.447 4.783 4.340 -0.008 0.000 0.281 750 L C 1.077 178.219 176.870 0.453 0.000 1.024 750 L CA -0.775 54.196 54.840 0.218 0.000 0.810 750 L CB 1.733 43.747 42.059 -0.074 0.000 1.240 750 L HN 0.089 nan 8.230 nan 0.000 0.427 751 T N 1.849 116.681 114.554 0.464 0.000 2.930 751 T HA 0.082 4.428 4.350 -0.008 0.000 0.306 751 T C 0.422 175.287 174.700 0.274 0.000 1.045 751 T CA -0.190 62.088 62.100 0.296 0.000 1.134 751 T CB -0.072 68.936 68.868 0.233 0.000 0.961 751 T HN 0.649 nan 8.240 nan 0.000 0.545 752 N N 2.280 121.057 118.700 0.129 0.000 2.353 752 N HA 0.445 5.180 4.740 -0.008 0.000 0.248 752 N C 0.456 176.025 175.510 0.100 0.000 1.240 752 N CA 0.737 53.859 53.050 0.121 0.000 0.862 752 N CB 0.341 38.851 38.487 0.039 0.000 1.086 752 N HN 0.983 nan 8.380 nan 0.000 0.453 753 G N 1.200 110.058 108.800 0.096 0.000 2.339 753 G HA2 -0.065 3.890 3.960 -0.008 0.000 0.275 753 G HA3 -0.065 3.890 3.960 -0.008 0.000 0.275 753 G C -1.705 173.141 174.900 -0.090 0.000 1.323 753 G CA -0.970 44.105 45.100 -0.041 0.000 0.927 753 G HN 0.612 nan 8.290 nan 0.000 0.486 754 N N -0.331 118.209 118.700 -0.267 0.000 2.430 754 N HA 0.705 5.440 4.740 -0.008 0.000 0.292 754 N C -1.355 173.814 175.510 -0.568 0.000 1.051 754 N CA -0.355 52.520 53.050 -0.292 0.000 0.917 754 N CB 1.520 39.947 38.487 -0.100 0.000 1.164 754 N HN 0.469 nan 8.380 nan 0.000 0.484 755 Y N 0.315 120.406 120.300 -0.348 0.000 2.605 755 Y HA 0.531 5.076 4.550 -0.008 0.000 0.343 755 Y C -0.544 175.136 175.900 -0.366 0.000 1.036 755 Y CA -1.000 56.934 58.100 -0.278 0.000 1.065 755 Y CB 1.413 39.745 38.460 -0.213 0.000 1.288 755 Y HN 0.128 nan 8.280 nan 0.000 0.481 756 L N 2.133 123.317 121.223 -0.064 0.000 2.329 756 L HA 0.704 5.039 4.340 -0.008 0.000 0.279 756 L C -1.141 175.663 176.870 -0.110 0.000 1.014 756 L CA -1.208 53.568 54.840 -0.106 0.000 0.814 756 L CB 1.711 43.733 42.059 -0.061 0.000 1.257 756 L HN 0.286 nan 8.230 nan 0.000 0.424 757 V N 1.493 121.321 119.914 -0.143 0.000 2.370 757 V HA 0.319 4.435 4.120 -0.008 0.000 0.283 757 V C -0.112 175.782 176.094 -0.333 0.000 1.023 757 V CA -0.606 61.570 62.300 -0.207 0.000 0.857 757 V CB 1.358 33.109 31.823 -0.121 0.000 0.985 757 V HN 0.753 nan 8.190 nan 0.000 0.443 758 E N 4.299 124.275 120.200 -0.373 0.000 2.114 758 E HA 0.468 4.813 4.350 -0.008 0.000 0.266 758 E C -1.580 174.808 176.600 -0.353 0.000 0.896 758 E CA -0.623 55.626 56.400 -0.253 0.000 0.750 758 E CB 0.872 30.501 29.700 -0.118 0.000 1.121 758 E HN 0.570 nan 8.360 nan 0.000 0.413 759 F N 3.620 123.572 119.950 0.003 0.000 2.391 759 F HA 0.225 4.748 4.527 -0.008 0.000 0.359 759 F C 0.116 175.963 175.800 0.079 0.000 1.122 759 F CA -0.807 57.209 58.000 0.026 0.000 1.120 759 F CB 1.296 40.358 39.000 0.103 0.000 1.142 759 F HN 0.155 nan 8.300 nan 0.000 0.483 760 V N 5.615 125.633 119.914 0.174 0.000 2.405 760 V HA 0.127 4.242 4.120 -0.008 0.000 0.264 760 V C 0.503 176.693 176.094 0.159 0.000 1.048 760 V CA -0.601 61.785 62.300 0.143 0.000 0.966 760 V CB 0.286 32.157 31.823 0.080 0.000 1.015 760 V HN 0.588 nan 8.190 nan 0.000 0.477 761 M N 6.803 126.526 119.600 0.205 0.000 2.217 761 M HA 0.331 4.806 4.480 -0.008 0.000 0.354 761 M C -2.142 174.273 176.300 0.192 0.000 1.225 761 M CA -1.950 53.475 55.300 0.208 0.000 1.137 761 M CB 0.149 32.943 32.600 0.323 0.000 1.576 761 M HN 0.299 nan 8.290 nan 0.000 0.461 762 P HA 0.063 nan 4.420 nan 0.000 0.269 762 P C -0.276 177.235 177.300 0.351 0.000 1.209 762 P CA -0.273 62.963 63.100 0.227 0.000 0.776 762 P CB 0.374 32.174 31.700 0.167 0.000 0.876 763 E N 1.610 121.964 120.200 0.257 0.000 2.585 763 E HA 0.103 4.448 4.350 -0.008 0.000 0.252 763 E C 0.733 177.448 176.600 0.193 0.000 0.981 763 E CA 0.915 57.434 56.400 0.197 0.000 0.943 763 E CB -0.638 29.138 29.700 0.126 0.000 0.923 763 E HN 0.790 nan 8.360 nan 0.000 0.486 764 G N 3.869 112.733 108.800 0.107 0.000 2.165 764 G HA2 -0.273 3.683 3.960 -0.008 0.000 0.226 764 G HA3 -0.273 3.683 3.960 -0.008 0.000 0.226 764 G C -0.885 173.811 174.900 -0.340 0.000 1.035 764 G CA 0.052 45.094 45.100 -0.097 0.000 0.744 764 G HN 0.510 nan 8.290 nan 0.000 0.501 765 Y N -0.679 119.666 120.300 0.076 0.000 2.477 765 Y HA 0.702 5.248 4.550 -0.007 0.000 0.347 765 Y C 0.649 176.495 175.900 -0.091 0.000 0.981 765 Y CA -0.929 57.183 58.100 0.019 0.000 1.033 765 Y CB 1.685 40.189 38.460 0.072 0.000 1.245 765 Y HN 0.405 nan 8.280 nan 0.000 0.455 766 I N 0.269 120.773 120.570 -0.109 0.000 2.892 766 I HA 0.813 4.979 4.170 -0.008 0.000 0.306 766 I C -2.969 172.851 176.117 -0.495 0.000 1.078 766 I CA -2.894 58.082 61.300 -0.540 0.000 1.032 766 I CB 2.313 39.980 38.000 -0.556 0.000 1.229 766 I HN 0.241 nan 8.210 nan 0.000 0.435 767 P HA 0.397 nan 4.420 nan 0.000 0.289 767 P C -0.669 176.327 177.300 -0.506 0.000 1.299 767 P CA 0.275 62.937 63.100 -0.730 0.000 0.766 767 P CB 0.415 31.413 31.700 -1.170 0.000 1.226 781 V N -2.083 117.892 119.914 0.101 0.000 2.864 781 V HA 0.975 5.090 4.120 -0.008 0.000 0.314 781 V C 0.271 176.465 176.094 0.167 0.000 1.073 781 V CA -0.502 61.869 62.300 0.118 0.000 0.956 781 V CB 0.763 32.715 31.823 0.214 0.000 1.023 781 V HN 1.901 nan 8.190 nan 0.000 0.435 782 V N 0.625 120.636 119.914 0.163 0.000 2.876 782 V HA 0.778 4.893 4.120 -0.008 0.000 0.312 782 V C -0.992 175.305 176.094 0.339 0.000 1.085 782 V CA -0.696 61.729 62.300 0.208 0.000 0.945 782 V CB 1.820 33.711 31.823 0.113 0.000 1.017 782 V HN 1.130 nan 8.190 nan 0.000 0.428 783 F N 1.904 121.954 119.950 0.167 0.000 2.496 783 F HA 0.779 5.301 4.527 -0.008 0.000 0.341 783 F C -0.306 175.555 175.800 0.101 0.000 1.134 783 F CA -0.071 58.032 58.000 0.172 0.000 0.968 783 F CB 1.436 40.529 39.000 0.154 0.000 1.205 783 F HN 0.749 nan 8.300 nan 0.000 0.436 784 E N 4.295 124.197 120.200 -0.496 0.000 2.263 784 E HA 0.268 4.614 4.350 -0.008 0.000 0.268 784 E C -0.872 175.429 176.600 -0.498 0.000 0.884 784 E CA -1.071 55.066 56.400 -0.439 0.000 0.766 784 E CB 1.500 31.098 29.700 -0.169 0.000 1.196 784 E HN 0.752 nan 8.360 nan 0.000 0.416 785 N N 2.098 120.524 118.700 -0.457 0.000 2.705 785 N HA -0.257 4.479 4.740 -0.008 0.000 0.255 785 N C 0.476 175.849 175.510 -0.227 0.000 1.008 785 N CA 0.500 53.390 53.050 -0.267 0.000 0.742 785 N CB -0.711 37.693 38.487 -0.137 0.000 0.906 785 N HN 0.968 nan 8.380 nan 0.000 0.541 786 G N -0.357 108.232 108.800 -0.352 0.000 2.198 786 G HA2 -0.360 3.595 3.960 -0.008 0.000 0.260 786 G HA3 -0.360 3.595 3.960 -0.008 0.000 0.260 786 G C -0.234 174.747 174.900 0.135 0.000 1.025 786 G CA 0.371 45.506 45.100 0.058 0.000 0.769 786 G HN 0.531 nan 8.290 nan 0.000 0.507 787 R N -0.802 119.687 120.500 -0.019 0.000 2.502 787 R HA 0.331 4.667 4.340 -0.008 0.000 0.298 787 R C -1.323 175.152 176.300 0.291 0.000 1.018 787 R CA -0.903 55.282 56.100 0.141 0.000 0.899 787 R CB 1.598 31.919 30.300 0.035 0.000 1.181 787 R HN 0.211 nan 8.270 nan 0.000 0.444 788 Y N 4.673 125.168 120.300 0.324 0.000 2.425 788 Y HA 0.405 4.950 4.550 -0.008 0.000 0.347 788 Y C -0.607 175.476 175.900 0.305 0.000 0.976 788 Y CA -0.878 57.440 58.100 0.362 0.000 1.190 788 Y CB 0.562 39.210 38.460 0.314 0.000 1.136 788 Y HN 0.491 nan 8.280 nan 0.000 0.517 789 I N 6.331 126.863 120.570 -0.065 0.000 2.378 789 I HA 0.650 4.815 4.170 -0.008 0.000 0.291 789 I C -0.389 175.583 176.117 -0.242 0.000 0.992 789 I CA -0.777 60.442 61.300 -0.135 0.000 1.154 789 I CB 1.395 39.376 38.000 -0.032 0.000 1.315 789 I HN 0.745 nan 8.210 nan 0.000 0.448 790 A N 5.514 128.212 122.820 -0.205 0.000 2.365 790 A HA 0.499 4.814 4.320 -0.008 0.000 0.318 790 A C -0.984 176.582 177.584 -0.030 0.000 1.091 790 A CA -0.534 51.435 52.037 -0.113 0.000 0.763 790 A CB 1.066 20.021 19.000 -0.075 0.000 1.248 790 A HN 0.765 nan 8.150 nan 0.000 0.442 791 H N 1.473 120.505 119.070 -0.063 0.000 2.548 791 H HA 0.556 5.107 4.556 -0.008 0.000 0.331 791 H C -1.325 173.953 175.328 -0.083 0.000 1.093 791 H CA 0.252 56.264 56.048 -0.060 0.000 1.367 791 H CB 1.405 31.145 29.762 -0.037 0.000 1.455 791 H HN 0.474 nan 8.280 nan 0.000 0.519 792 V N 5.075 124.699 119.914 -0.482 0.000 2.709 792 V HA 0.308 4.423 4.120 -0.008 0.000 0.308 792 V C -0.801 175.116 176.094 -0.295 0.000 1.062 792 V CA -0.385 61.707 62.300 -0.346 0.000 0.901 792 V CB 2.361 33.805 31.823 -0.631 0.000 1.003 792 V HN 0.936 nan 8.190 nan 0.000 0.425 793 T N 7.845 122.354 114.554 -0.075 0.000 2.779 793 T HA 0.655 5.000 4.350 -0.008 0.000 0.280 793 T C -0.498 174.227 174.700 0.042 0.000 0.987 793 T CA -0.085 62.029 62.100 0.025 0.000 0.966 793 T CB 1.100 70.029 68.868 0.103 0.000 0.933 793 T HN 0.505 nan 8.240 nan 0.000 0.442 794 I N 4.488 125.119 120.570 0.101 0.000 2.406 794 I HA 0.495 4.660 4.170 -0.008 0.000 0.290 794 I C 0.078 176.258 176.117 0.105 0.000 0.999 794 I CA -0.815 60.557 61.300 0.120 0.000 1.124 794 I CB 1.270 39.377 38.000 0.179 0.000 1.289 794 I HN 0.506 nan 8.210 nan 0.000 0.441 800 M N 0.117 119.807 119.600 0.151 0.000 2.470 800 M HA 0.598 5.074 4.480 -0.008 0.000 0.285 800 M C -1.732 174.683 176.300 0.192 0.000 1.213 800 M CA -0.022 55.365 55.300 0.144 0.000 0.901 800 M CB 2.196 34.855 32.600 0.099 0.000 1.718 800 M HN 0.425 nan 8.290 nan 0.000 0.469 801 T N 5.255 119.912 114.554 0.171 0.000 2.758 801 T HA 0.715 5.061 4.350 -0.008 0.000 0.285 801 T C -0.608 174.238 174.700 0.243 0.000 0.981 801 T CA -0.283 61.938 62.100 0.201 0.000 0.965 801 T CB 0.212 69.188 68.868 0.180 0.000 0.927 801 T HN 0.547 nan 8.240 nan 0.000 0.448 802 I N 3.690 124.463 120.570 0.339 0.000 2.439 802 I HA 0.350 4.516 4.170 -0.008 0.000 0.285 802 I C -0.716 175.697 176.117 0.494 0.000 1.021 802 I CA -0.848 60.698 61.300 0.409 0.000 1.091 802 I CB 1.718 40.001 38.000 0.470 0.000 1.242 802 I HN 0.481 nan 8.210 nan 0.000 0.439 803 D N 5.193 125.809 120.400 0.360 0.000 2.326 803 D HA 0.751 5.386 4.640 -0.008 0.000 0.248 803 D C -0.500 175.762 176.300 -0.063 0.000 1.001 803 D CA -0.367 53.816 54.000 0.305 0.000 0.961 803 D CB 2.446 43.555 40.800 0.516 0.000 1.183 803 D HN 0.547 nan 8.370 nan 0.000 0.502 804 A N 0.296 122.852 122.820 -0.441 0.000 2.414 804 A HA 0.643 4.958 4.320 -0.008 0.000 0.286 804 A C -0.014 176.839 177.584 -1.217 0.000 1.073 804 A CA -0.716 50.843 52.037 -0.797 0.000 0.727 804 A CB 1.267 19.557 19.000 -1.185 0.000 1.215 804 A HN 0.463 nan 8.150 nan 0.000 0.430 805 G N 1.063 109.116 108.800 -1.245 0.000 2.356 805 G HA2 0.549 4.505 3.960 -0.008 0.000 0.298 805 G HA3 0.549 4.505 3.960 -0.008 0.000 0.298 805 G C -0.961 173.446 174.900 -0.823 0.000 1.145 805 G CA -0.280 43.981 45.100 -1.398 0.000 0.850 805 G HN 0.483 nan 8.290 nan 0.000 0.487 806 L N 2.187 123.000 121.223 -0.684 0.000 2.313 806 L HA 0.556 4.891 4.340 -0.008 0.000 0.283 806 L C -0.025 176.814 176.870 -0.052 0.000 1.013 806 L CA -0.667 53.950 54.840 -0.371 0.000 0.816 806 L CB 1.940 43.700 42.059 -0.499 0.000 1.236 806 L HN 0.270 nan 8.230 nan 0.000 0.419 807 V N 1.257 121.187 119.914 0.026 0.000 2.823 807 V HA 0.514 4.629 4.120 -0.008 0.000 0.312 807 V C 0.189 176.388 176.094 0.176 0.000 1.072 807 V CA -0.914 61.450 62.300 0.106 0.000 0.937 807 V CB 2.087 33.896 31.823 -0.024 0.000 1.013 807 V HN 0.762 nan 8.190 nan 0.000 0.430 808 S N 2.004 117.772 115.700 0.114 0.000 2.568 808 S HA 0.043 4.508 4.470 -0.008 0.000 0.282 808 S C 0.089 174.592 174.600 -0.163 0.000 1.338 808 S CA -0.167 57.931 58.200 -0.170 0.000 1.045 808 S CB 0.372 63.488 63.200 -0.140 0.000 0.873 808 S HN 0.878 nan 8.310 nan 0.000 0.516 809 D N 0.000 120.259 120.400 -0.234 0.000 6.856 809 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 809 D CA 0.000 53.917 54.000 -0.138 0.000 0.868 809 D CB 0.000 40.729 40.800 -0.118 0.000 0.688 809 D HN 0.000 nan 8.370 nan 0.000 0.683