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 2jfk_1_C DATA FIRST_RESID 419 DATA SEQUENCE QSMRLLRASG RTPEAVQKLL EQGLRHSQDL AFLSMLNDIA AVPATAMPFR DATA SEQUENCE GYAVLGGERG GPEVQQVPAG ERPLWFICSG MGTQWRGMGL SLMRLDRFRD DATA SEQUENCE SILRSDEAVK PFGLKVSQLL LSTDESTFDD IVHSFVSLTA IQIGLIDLLS DATA SEQUENCE CMGLRPDGIV GHSLGEVACG YADGCLSQEE AVLAAYWRGQ CIKEAHLPPG DATA SEQUENCE AMAAVGLSWE ECKQRCPPGV VPAXHNSKDT VTISGPQAPV FEFVEQLRKE DATA SEQUENCE GVFAKEVRTG GMAFHSYFME AIAPPLLQEL KKVIREPKPR SARWLSTSIP DATA SEQUENCE EAQWHSSLAR TSSAEYNVNN LVSPVLFQEA LWHVPEHAVV LEIAPHALLQ DATA SEQUENCE AVLKRGLKPS CTIIPLMKKD HRDNLEFFLA GIGRLHLSGI DANPNALFPP DATA SEQUENCE VEFPA 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 419 Q HA 0.000 nan 4.340 nan 0.000 0.214 419 Q C 0.000 176.005 176.000 0.009 0.000 1.003 419 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 419 Q CB 0.000 28.744 28.738 0.009 0.000 1.108 420 S N 1.318 117.015 115.700 -0.005 0.000 2.456 420 S HA 0.799 5.267 4.470 -0.003 0.000 0.316 420 S C 0.126 174.698 174.600 -0.047 0.000 1.089 420 S CA -0.605 57.586 58.200 -0.015 0.000 1.101 420 S CB 1.185 64.366 63.200 -0.031 0.000 0.995 420 S HN 1.262 nan 8.310 nan 0.000 0.468 421 M N 4.456 124.044 119.600 -0.021 0.000 2.185 421 M HA 0.410 4.888 4.480 -0.003 0.000 0.357 421 M C -0.678 175.529 176.300 -0.156 0.000 1.260 421 M CA 0.040 55.327 55.300 -0.022 0.000 1.124 421 M CB 0.315 32.957 32.600 0.070 0.000 1.600 421 M HN 0.685 nan 8.290 nan 0.000 0.467 422 R N 3.720 124.114 120.500 -0.177 0.000 2.836 422 R HA 0.560 4.898 4.340 -0.003 0.000 0.269 422 R C -1.675 174.588 176.300 -0.063 0.000 1.010 422 R CA -1.000 54.911 56.100 -0.315 0.000 0.930 422 R CB 1.543 31.594 30.300 -0.414 0.000 1.218 422 R HN 0.724 nan 8.270 nan 0.000 0.473 423 L N 1.751 122.982 121.223 0.012 0.000 2.289 423 L HA 0.475 4.813 4.340 -0.003 0.000 0.285 423 L C -1.059 175.812 176.870 0.003 0.000 1.049 423 L CA -0.569 54.305 54.840 0.057 0.000 0.804 423 L CB 1.043 43.148 42.059 0.076 0.000 1.195 423 L HN 0.502 nan 8.230 nan 0.000 0.428 424 L N 5.918 127.148 121.223 0.013 0.000 2.305 424 L HA 0.638 4.976 4.340 -0.003 0.000 0.284 424 L C -0.512 176.344 176.870 -0.024 0.000 1.013 424 L CA -0.242 54.577 54.840 -0.035 0.000 0.819 424 L CB 0.987 43.023 42.059 -0.040 0.000 1.227 424 L HN 0.788 nan 8.230 nan 0.000 0.417 425 R N 4.498 124.923 120.500 -0.125 0.000 2.532 425 R HA 0.968 5.306 4.340 -0.003 0.000 0.295 425 R C -1.095 175.074 176.300 -0.218 0.000 0.968 425 R CA -0.751 55.194 56.100 -0.258 0.000 0.916 425 R CB 1.554 31.457 30.300 -0.662 0.000 1.124 425 R HN 0.647 nan 8.270 nan 0.000 0.463 426 A N 1.506 124.283 122.820 -0.071 0.000 2.454 426 A HA 0.707 5.026 4.320 -0.003 0.000 0.302 426 A C -1.068 176.664 177.584 0.247 0.000 1.079 426 A CA -0.873 51.197 52.037 0.054 0.000 0.731 426 A CB 2.268 21.296 19.000 0.047 0.000 1.299 426 A HN 0.678 nan 8.150 nan 0.000 0.413 427 S N -0.303 115.503 115.700 0.177 0.000 2.594 427 S HA 0.812 5.280 4.470 -0.003 0.000 0.296 427 S C -0.038 174.634 174.600 0.120 0.000 1.124 427 S CA -0.126 58.185 58.200 0.185 0.000 1.011 427 S CB 1.776 65.080 63.200 0.174 0.000 1.016 427 S HN 1.504 nan 8.310 nan 0.000 0.485 428 G N 0.402 109.286 108.800 0.139 0.000 2.733 428 G HA2 0.620 4.578 3.960 -0.003 0.000 0.288 428 G HA3 0.620 4.578 3.960 -0.003 0.000 0.288 428 G C 0.218 175.203 174.900 0.141 0.000 1.373 428 G CA -0.457 44.706 45.100 0.105 0.000 0.895 428 G HN 0.686 nan 8.290 nan 0.000 0.479 429 R N -1.223 119.315 120.500 0.063 0.000 2.128 429 R HA 0.478 4.816 4.340 -0.003 0.000 0.211 429 R C 1.507 177.786 176.300 -0.036 0.000 1.067 429 R CA 1.956 58.100 56.100 0.073 0.000 1.010 429 R CB -0.852 29.465 30.300 0.028 0.000 0.922 429 R HN 1.198 nan 8.270 nan 0.000 0.457 430 T N -3.917 110.488 114.554 -0.248 0.000 2.930 430 T HA 0.485 4.833 4.350 -0.003 0.000 0.290 430 T C -2.353 171.903 174.700 -0.740 0.000 1.052 430 T CA -1.620 60.110 62.100 -0.616 0.000 1.017 430 T CB 2.642 71.310 68.868 -0.333 0.000 1.137 430 T HN -0.041 nan 8.240 nan 0.000 0.511 431 P HA -0.052 nan 4.420 nan 0.000 0.218 431 P C 0.988 178.153 177.300 -0.226 0.000 1.148 431 P CA 1.099 63.920 63.100 -0.464 0.000 0.822 431 P CB 0.085 31.596 31.700 -0.315 0.000 0.784 432 E N 0.125 120.194 120.200 -0.219 0.000 2.110 432 E HA -0.113 4.235 4.350 -0.003 0.000 0.193 432 E C 2.220 178.763 176.600 -0.095 0.000 0.988 432 E CA 1.442 57.766 56.400 -0.126 0.000 0.804 432 E CB -1.109 28.525 29.700 -0.111 0.000 0.745 432 E HN 0.164 nan 8.360 nan 0.000 0.458 433 A N 0.772 123.525 122.820 -0.112 0.000 1.851 433 A HA -0.203 4.115 4.320 -0.003 0.000 0.216 433 A C 2.513 180.076 177.584 -0.035 0.000 1.195 433 A CA 1.768 53.768 52.037 -0.062 0.000 0.622 433 A CB -1.018 17.947 19.000 -0.057 0.000 0.831 433 A HN 0.141 nan 8.150 nan 0.000 0.444 434 V N 0.201 120.092 119.914 -0.039 0.000 2.252 434 V HA -0.343 3.775 4.120 -0.003 0.000 0.249 434 V C 2.760 178.851 176.094 -0.005 0.000 1.056 434 V CA 2.236 64.539 62.300 0.005 0.000 1.022 434 V CB -1.004 30.841 31.823 0.036 0.000 0.641 434 V HN 0.565 nan 8.190 nan 0.000 0.445 435 Q N 0.384 120.168 119.800 -0.027 0.000 2.077 435 Q HA -0.277 4.062 4.340 -0.003 0.000 0.206 435 Q C 2.565 178.559 176.000 -0.010 0.000 0.989 435 Q CA 2.916 58.705 55.803 -0.024 0.000 0.853 435 Q CB -0.713 28.003 28.738 -0.036 0.000 0.907 435 Q HN 0.798 nan 8.270 nan 0.000 0.418 436 K N 0.934 121.328 120.400 -0.010 0.000 2.147 436 K HA -0.106 4.213 4.320 -0.003 0.000 0.205 436 K C 1.964 178.579 176.600 0.026 0.000 1.049 436 K CA 1.433 57.724 56.287 0.006 0.000 0.936 436 K CB -0.818 31.683 32.500 0.000 0.000 0.722 436 K HN 0.201 nan 8.250 nan 0.000 0.446 437 L N 0.174 121.410 121.223 0.023 0.000 2.131 437 L HA 0.167 4.505 4.340 -0.003 0.000 0.206 437 L C 2.287 179.179 176.870 0.037 0.000 1.087 437 L CA 1.316 56.177 54.840 0.035 0.000 0.767 437 L CB -0.318 41.754 42.059 0.022 0.000 0.917 437 L HN 0.362 nan 8.230 nan 0.000 0.441 438 L N -0.415 120.820 121.223 0.020 0.000 2.083 438 L HA -0.186 4.152 4.340 -0.003 0.000 0.209 438 L C 2.572 179.462 176.870 0.034 0.000 1.083 438 L CA 1.425 56.273 54.840 0.013 0.000 0.752 438 L CB -0.536 41.516 42.059 -0.012 0.000 0.899 438 L HN 0.326 nan 8.230 nan 0.000 0.433 439 E N -0.133 120.088 120.200 0.035 0.000 2.077 439 E HA -0.232 4.116 4.350 -0.003 0.000 0.193 439 E C 2.258 178.916 176.600 0.098 0.000 0.989 439 E CA 1.239 57.668 56.400 0.047 0.000 0.800 439 E CB 0.017 29.735 29.700 0.031 0.000 0.746 439 E HN 0.270 nan 8.360 nan 0.000 0.452 440 Q N -0.516 119.361 119.800 0.128 0.000 2.170 440 Q HA -0.044 4.294 4.340 -0.003 0.000 0.203 440 Q C 2.173 178.384 176.000 0.352 0.000 0.976 440 Q CA 1.435 57.371 55.803 0.221 0.000 0.858 440 Q CB -0.660 28.193 28.738 0.192 0.000 0.907 440 Q HN 0.439 nan 8.270 nan 0.000 0.433 441 G N 0.806 109.762 108.800 0.259 0.000 2.408 441 G HA2 -0.218 3.741 3.960 -0.003 0.000 0.217 441 G HA3 -0.218 3.741 3.960 -0.003 0.000 0.217 441 G C 1.482 176.493 174.900 0.186 0.000 1.150 441 G CA 0.643 45.890 45.100 0.245 0.000 0.776 441 G HN 0.331 nan 8.290 nan 0.000 0.542 442 L N 0.748 122.040 121.223 0.115 0.000 2.046 442 L HA 0.047 4.385 4.340 -0.003 0.000 0.208 442 L C 2.576 179.476 176.870 0.050 0.000 1.077 442 L CA 1.460 56.339 54.840 0.064 0.000 0.747 442 L CB -0.269 41.810 42.059 0.033 0.000 0.896 442 L HN 0.018 nan 8.230 nan 0.000 0.432 443 R N -0.924 119.618 120.500 0.070 0.000 2.280 443 R HA -0.018 4.320 4.340 -0.003 0.000 0.207 443 R C 0.402 176.509 176.300 -0.321 0.000 1.043 443 R CA 0.645 56.698 56.100 -0.078 0.000 1.006 443 R CB -0.836 29.432 30.300 -0.054 0.000 0.885 443 R HN 0.571 nan 8.270 nan 0.000 0.467 444 H N -1.252 117.851 119.070 0.056 0.000 2.549 444 H HA 0.283 4.837 4.556 -0.003 0.000 0.253 444 H C 0.989 176.380 175.328 0.103 0.000 1.170 444 H CA -0.206 55.875 56.048 0.054 0.000 0.943 444 H CB 0.785 30.545 29.762 -0.002 0.000 1.849 444 H HN -0.066 nan 8.280 nan 0.000 0.603 445 S N 0.437 116.200 115.700 0.105 0.000 2.407 445 S HA -0.213 4.255 4.470 -0.003 0.000 0.235 445 S C 1.839 176.467 174.600 0.046 0.000 1.036 445 S CA 1.389 59.628 58.200 0.066 0.000 1.013 445 S CB 0.056 63.269 63.200 0.022 0.000 0.820 445 S HN 0.399 nan 8.310 nan 0.000 0.476 446 Q N 0.845 120.669 119.800 0.040 0.000 2.360 446 Q HA 0.172 4.510 4.340 -0.003 0.000 0.202 446 Q C -0.195 175.832 176.000 0.044 0.000 0.915 446 Q CA 0.193 56.009 55.803 0.022 0.000 0.943 446 Q CB 0.048 28.788 28.738 0.004 0.000 1.064 446 Q HN 0.272 nan 8.270 nan 0.000 0.511 447 D N 0.028 120.490 120.400 0.103 0.000 2.468 447 D HA 0.068 4.706 4.640 -0.003 0.000 0.218 447 D C 0.691 177.066 176.300 0.125 0.000 1.155 447 D CA -0.013 54.063 54.000 0.127 0.000 0.924 447 D CB 0.305 41.219 40.800 0.190 0.000 1.029 447 D HN 0.155 nan 8.370 nan 0.000 0.515 448 L N 2.659 123.911 121.223 0.048 0.000 2.109 448 L HA -0.059 4.279 4.340 -0.003 0.000 0.207 448 L C 2.463 179.338 176.870 0.009 0.000 1.086 448 L CA 0.942 55.780 54.840 -0.003 0.000 0.760 448 L CB -0.373 41.661 42.059 -0.042 0.000 0.910 448 L HN 0.377 nan 8.230 nan 0.000 0.437 449 A N 0.137 122.979 122.820 0.036 0.000 1.940 449 A HA -0.272 4.046 4.320 -0.003 0.000 0.219 449 A C 2.174 179.808 177.584 0.083 0.000 1.176 449 A CA 1.631 53.691 52.037 0.040 0.000 0.631 449 A CB -0.763 18.262 19.000 0.042 0.000 0.814 449 A HN 0.403 nan 8.150 nan 0.000 0.446 450 F N 0.624 120.555 119.950 -0.031 0.000 2.084 450 F HA -0.086 4.440 4.527 -0.003 0.000 0.296 450 F C 1.908 177.687 175.800 -0.035 0.000 1.111 450 F CA 1.565 59.542 58.000 -0.038 0.000 1.224 450 F CB -0.450 38.524 39.000 -0.043 0.000 0.991 450 F HN 0.132 nan 8.300 nan 0.000 0.471 451 L N -0.657 120.474 121.223 -0.154 0.000 2.083 451 L HA -0.216 4.122 4.340 -0.003 0.000 0.209 451 L C 2.757 179.491 176.870 -0.225 0.000 1.083 451 L CA 1.498 56.176 54.840 -0.270 0.000 0.752 451 L CB -1.133 40.852 42.059 -0.123 0.000 0.899 451 L HN 0.265 nan 8.230 nan 0.000 0.433 452 S N -0.068 115.552 115.700 -0.134 0.000 2.370 452 S HA -0.276 4.192 4.470 -0.003 0.000 0.226 452 S C 2.060 176.594 174.600 -0.109 0.000 1.033 452 S CA 1.637 59.782 58.200 -0.091 0.000 1.011 452 S CB -0.149 63.023 63.200 -0.047 0.000 0.852 452 S HN 0.352 nan 8.310 nan 0.000 0.457 453 M N 0.412 119.930 119.600 -0.136 0.000 2.132 453 M HA 0.028 4.506 4.480 -0.003 0.000 0.263 453 M C 1.908 178.098 176.300 -0.184 0.000 1.065 453 M CA 1.330 56.556 55.300 -0.124 0.000 1.122 453 M CB -0.202 32.347 32.600 -0.085 0.000 1.365 453 M HN 0.370 nan 8.290 nan 0.000 0.411 454 L N 0.114 121.137 121.223 -0.334 0.000 2.131 454 L HA -0.267 4.072 4.340 -0.003 0.000 0.210 454 L C 2.090 178.847 176.870 -0.188 0.000 1.092 454 L CA 0.963 55.617 54.840 -0.310 0.000 0.759 454 L CB -0.947 40.836 42.059 -0.461 0.000 0.903 454 L HN 0.406 nan 8.230 nan 0.000 0.435 455 N N -0.054 118.546 118.700 -0.167 0.000 2.135 455 N HA -0.160 4.578 4.740 -0.003 0.000 0.186 455 N C 1.431 176.890 175.510 -0.084 0.000 1.027 455 N CA 1.233 54.209 53.050 -0.123 0.000 0.849 455 N CB -0.298 38.133 38.487 -0.093 0.000 1.002 455 N HN 0.249 nan 8.380 nan 0.000 0.425 456 D N 1.088 121.449 120.400 -0.065 0.000 2.158 456 D HA -0.126 4.512 4.640 -0.003 0.000 0.197 456 D C 2.017 178.299 176.300 -0.030 0.000 0.995 456 D CA 0.591 54.569 54.000 -0.037 0.000 0.846 456 D CB -0.256 40.526 40.800 -0.029 0.000 0.941 456 D HN 0.326 nan 8.370 nan 0.000 0.456 457 I N 0.864 121.407 120.570 -0.045 0.000 2.315 457 I HA -0.215 3.953 4.170 -0.003 0.000 0.248 457 I C 2.325 178.440 176.117 -0.003 0.000 1.117 457 I CA 0.746 62.031 61.300 -0.026 0.000 1.404 457 I CB -0.113 37.862 38.000 -0.041 0.000 1.071 457 I HN -0.077 nan 8.210 nan 0.000 0.419 458 A N 0.875 123.686 122.820 -0.015 0.000 2.125 458 A HA 0.013 4.331 4.320 -0.003 0.000 0.219 458 A C 1.757 179.410 177.584 0.116 0.000 1.156 458 A CA 1.030 53.089 52.037 0.038 0.000 0.671 458 A CB -0.645 18.310 19.000 -0.076 0.000 0.794 458 A HN 0.362 nan 8.150 nan 0.000 0.459 459 A N 0.495 123.353 122.820 0.064 0.000 3.051 459 A HA 0.463 4.782 4.320 -0.003 0.000 0.275 459 A C -0.263 177.353 177.584 0.052 0.000 1.900 459 A CA 0.184 52.262 52.037 0.067 0.000 1.496 459 A CB -0.926 18.096 19.000 0.036 0.000 1.013 459 A HN 0.376 nan 8.150 nan 0.000 0.611 460 V N 4.546 124.498 119.914 0.063 0.000 2.482 460 V HA 0.310 4.429 4.120 -0.003 0.000 0.295 460 V C -2.238 173.870 176.094 0.023 0.000 1.026 460 V CA -1.543 60.781 62.300 0.039 0.000 0.856 460 V CB 1.913 33.764 31.823 0.045 0.000 1.001 460 V HN 0.677 nan 8.190 nan 0.000 0.424 461 P HA 0.073 nan 4.420 nan 0.000 0.266 461 P C 0.845 178.134 177.300 -0.019 0.000 1.193 461 P CA 0.151 63.245 63.100 -0.010 0.000 0.770 461 P CB 0.944 32.638 31.700 -0.010 0.000 0.836 462 A N 3.051 125.845 122.820 -0.043 0.000 1.948 462 A HA -0.195 4.123 4.320 -0.003 0.000 0.220 462 A C 2.225 179.784 177.584 -0.042 0.000 1.177 462 A CA 2.379 54.381 52.037 -0.058 0.000 0.636 462 A CB -1.829 17.117 19.000 -0.090 0.000 0.815 462 A HN 0.587 nan 8.150 nan 0.000 0.449 463 T N 0.053 114.585 114.554 -0.036 0.000 2.594 463 T HA -0.257 4.091 4.350 -0.003 0.000 0.266 463 T C 2.130 176.824 174.700 -0.010 0.000 1.070 463 T CA 2.534 64.619 62.100 -0.024 0.000 1.166 463 T CB -0.496 68.361 68.868 -0.020 0.000 0.862 463 T HN 0.692 nan 8.240 nan 0.000 0.436 464 A N 0.273 123.091 122.820 -0.003 0.000 1.874 464 A HA 0.300 4.618 4.320 -0.003 0.000 0.214 464 A C 1.270 178.868 177.584 0.022 0.000 1.189 464 A CA 0.733 52.776 52.037 0.009 0.000 0.615 464 A CB 0.055 19.061 19.000 0.011 0.000 0.830 464 A HN 0.460 nan 8.150 nan 0.000 0.443 465 M N 0.450 120.064 119.600 0.024 0.000 1.999 465 M HA 0.244 4.723 4.480 -0.003 0.000 0.299 465 M C -2.357 173.967 176.300 0.039 0.000 0.900 465 M CA -1.517 53.813 55.300 0.051 0.000 0.904 465 M CB 2.303 34.941 32.600 0.063 0.000 1.477 465 M HN 0.085 nan 8.290 nan 0.000 0.403 466 P HA 0.074 nan 4.420 nan 0.000 0.249 466 P C -0.350 176.835 177.300 -0.191 0.000 1.229 466 P CA 0.636 63.691 63.100 -0.074 0.000 0.788 466 P CB 0.108 31.760 31.700 -0.081 0.000 1.072 467 F N 0.272 120.210 119.950 -0.020 0.000 2.482 467 F HA 0.507 5.032 4.527 -0.003 0.000 0.331 467 F C 0.978 176.774 175.800 -0.007 0.000 1.115 467 F CA -0.745 57.245 58.000 -0.015 0.000 0.955 467 F CB 1.958 40.956 39.000 -0.003 0.000 1.136 467 F HN -0.411 nan 8.300 nan 0.000 0.452 468 R N 0.868 121.459 120.500 0.152 0.000 2.795 468 R HA 0.860 5.198 4.340 -0.003 0.000 0.275 468 R C -0.610 175.806 176.300 0.194 0.000 0.981 468 R CA -0.984 55.187 56.100 0.117 0.000 0.917 468 R CB 2.357 32.540 30.300 -0.195 0.000 1.202 468 R HN 0.836 nan 8.270 nan 0.000 0.469 469 G N 0.448 109.417 108.800 0.281 0.000 2.684 469 G HA2 0.548 4.506 3.960 -0.003 0.000 0.290 469 G HA3 0.548 4.506 3.960 -0.003 0.000 0.290 469 G C -2.069 172.993 174.900 0.270 0.000 1.425 469 G CA -0.579 44.645 45.100 0.208 0.000 0.822 469 G HN 0.531 nan 8.290 nan 0.000 0.482 470 Y N -1.687 118.659 120.300 0.076 0.000 2.597 470 Y HA 0.861 5.410 4.550 -0.003 0.000 0.340 470 Y C -0.620 175.284 175.900 0.006 0.000 1.097 470 Y CA -1.414 56.696 58.100 0.016 0.000 1.037 470 Y CB 1.676 40.138 38.460 0.003 0.000 1.305 470 Y HN 1.212 nan 8.280 nan 0.000 0.463 471 A N 1.793 124.630 122.820 0.028 0.000 2.459 471 A HA 0.659 4.978 4.320 -0.003 0.000 0.296 471 A C -1.998 175.671 177.584 0.143 0.000 1.039 471 A CA -0.796 51.224 52.037 -0.027 0.000 0.698 471 A CB 1.418 20.391 19.000 -0.046 0.000 1.261 471 A HN 0.809 nan 8.150 nan 0.000 0.405 472 V N 3.887 123.898 119.914 0.162 0.000 2.353 472 V HA 0.237 4.355 4.120 -0.003 0.000 0.264 472 V C 0.057 176.196 176.094 0.075 0.000 1.049 472 V CA -0.029 62.353 62.300 0.136 0.000 0.896 472 V CB 0.342 32.263 31.823 0.162 0.000 1.025 472 V HN 0.697 nan 8.190 nan 0.000 0.475 473 L N 5.195 126.444 121.223 0.044 0.000 2.331 473 L HA 0.727 5.066 4.340 -0.003 0.000 0.278 473 L C 0.971 177.854 176.870 0.022 0.000 1.106 473 L CA 0.368 55.222 54.840 0.023 0.000 0.824 473 L CB 0.616 42.678 42.059 0.005 0.000 1.142 473 L HN 0.899 nan 8.230 nan 0.000 0.443 474 G N 1.717 110.533 108.800 0.026 0.000 2.712 474 G HA2 0.337 4.296 3.960 -0.003 0.000 0.686 474 G HA3 0.337 4.296 3.960 -0.003 0.000 0.686 474 G C -0.070 174.862 174.900 0.054 0.000 1.321 474 G CA -0.437 44.683 45.100 0.034 0.000 0.813 474 G HN 1.334 nan 8.290 nan 0.000 0.599 475 G N -1.142 107.692 108.800 0.056 0.000 2.787 475 G HA2 0.476 4.434 3.960 -0.003 0.000 0.685 475 G HA3 0.476 4.434 3.960 -0.003 0.000 0.685 475 G C 0.742 175.682 174.900 0.067 0.000 1.437 475 G CA 1.088 46.232 45.100 0.073 0.000 0.872 475 G HN 2.500 nan 8.290 nan 0.000 0.566 476 E N 0.501 120.743 120.200 0.070 0.000 1.999 476 E HA 0.316 4.664 4.350 -0.003 0.000 0.194 476 E C 2.597 179.233 176.600 0.061 0.000 0.995 476 E CA 2.774 59.206 56.400 0.053 0.000 0.825 476 E CB -0.867 28.856 29.700 0.038 0.000 0.777 476 E HN 2.331 nan 8.360 nan 0.000 0.459 477 R N 1.423 121.976 120.500 0.088 0.000 4.218 477 R HA 0.413 4.751 4.340 -0.003 0.000 0.208 477 R C 1.030 177.387 176.300 0.096 0.000 2.100 477 R CA 0.444 56.602 56.100 0.097 0.000 1.727 477 R CB -1.633 28.754 30.300 0.145 0.000 1.186 477 R HN 0.700 nan 8.270 nan 0.000 0.645 478 G N -0.148 108.693 108.800 0.070 0.000 2.349 478 G HA2 0.533 4.491 3.960 -0.003 0.000 0.281 478 G HA3 0.533 4.491 3.960 -0.003 0.000 0.281 478 G C 0.224 175.132 174.900 0.014 0.000 1.182 478 G CA 0.238 45.368 45.100 0.049 0.000 0.899 478 G HN 0.998 nan 8.290 nan 0.000 0.455 479 G N 3.005 111.792 108.800 -0.021 0.000 2.596 479 G HA2 0.619 4.577 3.960 -0.003 0.000 0.296 479 G HA3 0.619 4.577 3.960 -0.003 0.000 0.296 479 G C -3.293 171.521 174.900 -0.144 0.000 1.513 479 G CA -0.832 44.235 45.100 -0.056 0.000 0.851 479 G HN 0.541 nan 8.290 nan 0.000 0.548 480 P HA 0.412 nan 4.420 nan 0.000 0.285 480 P C -0.962 176.180 177.300 -0.263 0.000 1.259 480 P CA -0.222 62.736 63.100 -0.235 0.000 0.794 480 P CB 1.759 33.381 31.700 -0.130 0.000 0.940 481 E N 1.973 121.906 120.200 -0.444 0.000 2.171 481 E HA 0.480 4.828 4.350 -0.003 0.000 0.271 481 E C -0.527 176.002 176.600 -0.117 0.000 0.916 481 E CA -0.956 55.291 56.400 -0.255 0.000 0.774 481 E CB 2.154 31.709 29.700 -0.241 0.000 1.128 481 E HN 0.140 nan 8.360 nan 0.000 0.403 482 V N 2.463 122.370 119.914 -0.011 0.000 2.735 482 V HA 0.501 4.619 4.120 -0.003 0.000 0.310 482 V C -0.428 175.741 176.094 0.125 0.000 1.061 482 V CA -0.600 61.743 62.300 0.072 0.000 0.913 482 V CB 2.128 33.984 31.823 0.055 0.000 1.005 482 V HN 0.675 nan 8.190 nan 0.000 0.428 483 Q N 2.526 122.436 119.800 0.185 0.000 2.503 483 Q HA 0.354 4.692 4.340 -0.003 0.000 0.268 483 Q C -1.398 174.583 176.000 -0.031 0.000 0.982 483 Q CA -0.759 55.113 55.803 0.115 0.000 0.907 483 Q CB 2.016 30.785 28.738 0.052 0.000 1.467 483 Q HN 0.838 nan 8.270 nan 0.000 0.394 484 Q N 1.998 121.618 119.800 -0.300 0.000 2.297 484 Q HA 0.411 4.749 4.340 -0.003 0.000 0.267 484 Q C -1.540 174.241 176.000 -0.365 0.000 1.006 484 Q CA -0.081 55.277 55.803 -0.741 0.000 0.896 484 Q CB 1.241 29.483 28.738 -0.826 0.000 1.186 484 Q HN 0.376 nan 8.270 nan 0.000 0.392 485 V N 7.624 127.339 119.914 -0.332 0.000 2.439 485 V HA 0.440 4.558 4.120 -0.003 0.000 0.282 485 V C -1.754 174.226 176.094 -0.190 0.000 1.039 485 V CA -1.591 60.582 62.300 -0.211 0.000 0.913 485 V CB 1.048 32.756 31.823 -0.191 0.000 0.983 485 V HN 0.963 nan 8.190 nan 0.000 0.460 486 P HA 0.214 nan 4.420 nan 0.000 0.274 486 P C -0.439 176.781 177.300 -0.133 0.000 1.246 486 P CA -0.390 62.624 63.100 -0.143 0.000 0.795 486 P CB 0.714 32.331 31.700 -0.138 0.000 1.006 487 A N 1.326 124.068 122.820 -0.130 0.000 2.532 487 A HA 0.281 4.599 4.320 -0.003 0.000 0.269 487 A C 1.146 178.660 177.584 -0.117 0.000 1.079 487 A CA 0.598 52.567 52.037 -0.113 0.000 0.800 487 A CB -1.433 17.502 19.000 -0.109 0.000 1.000 487 A HN 0.628 nan 8.150 nan 0.000 0.522 488 G N 2.301 111.047 108.800 -0.090 0.000 3.444 488 G HA2 0.470 4.428 3.960 -0.003 0.000 0.315 488 G HA3 0.470 4.428 3.960 -0.003 0.000 0.315 488 G C -0.299 174.567 174.900 -0.056 0.000 1.079 488 G CA -0.149 44.904 45.100 -0.078 0.000 1.500 488 G HN 0.686 nan 8.290 nan 0.000 0.518 489 E N 1.485 121.651 120.200 -0.057 0.000 2.255 489 E HA 0.364 4.712 4.350 -0.003 0.000 0.245 489 E C -0.049 176.544 176.600 -0.012 0.000 0.909 489 E CA -0.472 55.910 56.400 -0.029 0.000 0.747 489 E CB 0.440 30.125 29.700 -0.024 0.000 1.215 489 E HN 0.391 nan 8.360 nan 0.000 0.424 490 R N 4.422 124.927 120.500 0.008 0.000 2.480 490 R HA 0.466 4.804 4.340 -0.003 0.000 0.306 490 R C -2.304 174.040 176.300 0.074 0.000 0.958 490 R CA -1.931 54.199 56.100 0.050 0.000 0.861 490 R CB 1.783 32.108 30.300 0.041 0.000 1.171 490 R HN 0.385 nan 8.270 nan 0.000 0.445 491 P HA 0.157 nan 4.420 nan 0.000 0.282 491 P C -1.054 176.387 177.300 0.235 0.000 1.249 491 P CA -0.654 62.542 63.100 0.160 0.000 0.806 491 P CB 1.101 32.965 31.700 0.272 0.000 0.984 492 L N 4.093 125.378 121.223 0.105 0.000 2.287 492 L HA 0.508 4.846 4.340 -0.003 0.000 0.287 492 L C -1.346 175.525 176.870 0.002 0.000 1.022 492 L CA -0.214 54.693 54.840 0.113 0.000 0.814 492 L CB 0.365 42.440 42.059 0.027 0.000 1.217 492 L HN 0.315 nan 8.230 nan 0.000 0.420 493 W N 5.022 126.332 121.300 0.016 0.000 2.702 493 W HA 0.525 5.183 4.660 -0.003 0.000 0.331 493 W C -0.880 175.800 176.519 0.268 0.000 1.049 493 W CA -0.378 56.976 57.345 0.016 0.000 1.230 493 W CB 1.469 30.950 29.460 0.036 0.000 1.408 493 W HN 0.255 nan 8.180 nan 0.000 0.492 494 F N 5.109 125.161 119.950 0.169 0.000 2.427 494 F HA 0.445 4.970 4.527 -0.003 0.000 0.346 494 F C 0.093 175.989 175.800 0.161 0.000 1.120 494 F CA -1.212 56.855 58.000 0.111 0.000 1.033 494 F CB 1.004 40.010 39.000 0.010 0.000 1.126 494 F HN -0.185 nan 8.300 nan 0.000 0.462 495 I N 3.526 124.301 120.570 0.343 0.000 2.330 495 I HA 0.184 4.352 4.170 -0.003 0.000 0.289 495 I C -0.374 175.857 176.117 0.191 0.000 1.001 495 I CA -0.811 60.668 61.300 0.298 0.000 1.193 495 I CB 0.992 39.173 38.000 0.301 0.000 1.345 495 I HN 0.552 nan 8.210 nan 0.000 0.461 496 C N 5.536 124.937 119.300 0.167 0.000 2.246 496 C HA 0.464 4.923 4.460 -0.003 0.000 0.329 496 C C 1.138 176.171 174.990 0.072 0.000 1.221 496 C CA -0.482 58.587 59.018 0.085 0.000 1.697 496 C CB -0.385 27.384 27.740 0.048 0.000 2.312 496 C HN 0.821 nan 8.230 nan 0.000 0.509 497 S N 2.086 117.794 115.700 0.014 0.000 2.645 497 S HA 0.674 5.142 4.470 -0.003 0.000 0.266 497 S C 0.795 175.373 174.600 -0.036 0.000 1.258 497 S CA -0.257 57.907 58.200 -0.060 0.000 0.990 497 S CB 1.063 64.193 63.200 -0.117 0.000 0.967 497 S HN 0.927 nan 8.310 nan 0.000 0.556 498 G N -0.182 108.588 108.800 -0.051 0.000 3.227 498 G HA2 0.509 4.467 3.960 -0.003 0.000 0.171 498 G HA3 0.509 4.467 3.960 -0.003 0.000 0.171 498 G C -0.278 174.579 174.900 -0.070 0.000 1.463 498 G CA -0.860 44.237 45.100 -0.006 0.000 1.016 498 G HN 0.584 nan 8.290 nan 0.000 0.594 499 M N -0.030 119.528 119.600 -0.070 0.000 2.247 499 M HA 0.443 4.921 4.480 -0.003 0.000 0.326 499 M C 1.246 177.554 176.300 0.013 0.000 1.134 499 M CA 1.143 56.400 55.300 -0.072 0.000 1.136 499 M CB 1.220 33.738 32.600 -0.137 0.000 1.454 499 M HN 0.961 nan 8.290 nan 0.000 0.467 500 G N -0.203 108.634 108.800 0.063 0.000 2.176 500 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.232 500 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.232 500 G C 0.586 175.545 174.900 0.098 0.000 0.986 500 G CA 0.477 45.632 45.100 0.090 0.000 0.643 500 G HN 0.843 nan 8.290 nan 0.000 0.522 501 T N -0.567 114.037 114.554 0.083 0.000 3.107 501 T HA 0.350 4.698 4.350 -0.003 0.000 0.249 501 T C 1.163 175.946 174.700 0.139 0.000 1.096 501 T CA 0.862 63.049 62.100 0.145 0.000 1.012 501 T CB 0.133 69.066 68.868 0.107 0.000 0.977 501 T HN 0.875 nan 8.240 nan 0.000 0.527 502 Q N 1.803 121.613 119.800 0.017 0.000 2.421 502 Q HA 0.238 4.577 4.340 -0.003 0.000 0.255 502 Q C -0.465 175.546 176.000 0.018 0.000 1.013 502 Q CA -0.565 55.125 55.803 -0.188 0.000 0.895 502 Q CB 0.677 29.228 28.738 -0.313 0.000 1.271 502 Q HN 0.764 nan 8.270 nan 0.000 0.460 503 W N 0.497 121.628 121.300 -0.282 0.000 3.298 503 W HA 0.420 5.078 4.660 -0.003 0.000 0.302 503 W C -1.531 175.018 176.519 0.050 0.000 1.255 503 W CA -1.014 56.288 57.345 -0.071 0.000 1.196 503 W CB 0.653 30.068 29.460 -0.075 0.000 1.364 503 W HN 0.807 nan 8.180 nan 0.000 0.566 504 R N 1.653 122.416 120.500 0.440 0.000 2.370 504 R HA 0.426 4.764 4.340 -0.003 0.000 0.309 504 R C 1.140 177.571 176.300 0.218 0.000 1.059 504 R CA 1.822 58.140 56.100 0.363 0.000 0.981 504 R CB -0.019 30.451 30.300 0.284 0.000 0.972 504 R HN 1.208 nan 8.270 nan 0.000 0.437 505 G N 3.755 112.536 108.800 -0.032 0.000 2.176 505 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.232 505 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.232 505 G C 0.275 174.744 174.900 -0.719 0.000 0.986 505 G CA -0.047 44.964 45.100 -0.148 0.000 0.643 505 G HN 0.631 nan 8.290 nan 0.000 0.522 506 M N 0.689 119.436 119.600 -1.421 0.000 2.273 506 M HA 0.240 4.718 4.480 -0.003 0.000 0.424 506 M C 1.739 177.738 176.300 -0.502 0.000 1.461 506 M CA 2.383 56.880 55.300 -1.338 0.000 0.819 506 M CB -0.034 31.970 32.600 -0.994 0.000 2.023 506 M HN 1.572 nan 8.290 nan 0.000 0.510 507 G N 2.786 111.406 108.800 -0.301 0.000 2.189 507 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.267 507 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.267 507 G C 0.611 175.428 174.900 -0.138 0.000 0.975 507 G CA 0.457 45.459 45.100 -0.163 0.000 0.644 507 G HN 0.704 nan 8.290 nan 0.000 0.537 508 L N 0.421 121.588 121.223 -0.094 0.000 2.141 508 L HA -0.035 4.303 4.340 -0.003 0.000 0.209 508 L C 2.897 179.741 176.870 -0.044 0.000 1.094 508 L CA 1.953 56.772 54.840 -0.036 0.000 0.763 508 L CB -0.583 41.475 42.059 -0.001 0.000 0.908 508 L HN 0.456 nan 8.230 nan 0.000 0.437 509 S N 0.161 115.837 115.700 -0.039 0.000 2.387 509 S HA -0.067 4.402 4.470 -0.003 0.000 0.226 509 S C 1.927 176.437 174.600 -0.150 0.000 1.026 509 S CA 0.704 58.885 58.200 -0.032 0.000 0.972 509 S CB -0.050 63.178 63.200 0.046 0.000 0.814 509 S HN 0.332 nan 8.310 nan 0.000 0.477 510 L N 0.633 121.647 121.223 -0.349 0.000 2.456 510 L HA 0.021 4.360 4.340 -0.003 0.000 0.224 510 L C 2.339 178.862 176.870 -0.579 0.000 1.148 510 L CA 0.507 54.935 54.840 -0.686 0.000 0.825 510 L CB -0.394 40.828 42.059 -1.394 0.000 0.937 510 L HN 0.394 nan 8.230 nan 0.000 0.450 511 M N -0.263 119.172 119.600 -0.273 0.000 2.358 511 M HA -0.142 4.336 4.480 -0.003 0.000 0.264 511 M C 2.147 178.445 176.300 -0.004 0.000 1.064 511 M CA 1.518 56.815 55.300 -0.005 0.000 1.093 511 M CB -0.388 32.238 32.600 0.042 0.000 1.401 511 M HN 0.046 nan 8.290 nan 0.000 0.440 512 R N -0.533 119.939 120.500 -0.047 0.000 2.152 512 R HA -0.019 4.319 4.340 -0.003 0.000 0.232 512 R C 0.096 176.389 176.300 -0.011 0.000 1.117 512 R CA 0.552 56.649 56.100 -0.006 0.000 0.981 512 R CB -0.616 29.693 30.300 0.016 0.000 0.870 512 R HN 0.317 nan 8.270 nan 0.000 0.451 513 L N 1.782 122.960 121.223 -0.075 0.000 2.313 513 L HA 0.043 4.381 4.340 -0.003 0.000 0.282 513 L C 0.775 177.637 176.870 -0.014 0.000 1.092 513 L CA -0.500 54.277 54.840 -0.105 0.000 0.831 513 L CB 1.003 42.934 42.059 -0.214 0.000 1.159 513 L HN -0.025 nan 8.230 nan 0.000 0.442 514 D N 1.650 122.041 120.400 -0.016 0.000 2.123 514 D HA -0.146 4.492 4.640 -0.003 0.000 0.196 514 D C 2.013 178.322 176.300 0.014 0.000 0.992 514 D CA 1.309 55.316 54.000 0.012 0.000 0.833 514 D CB 0.127 40.934 40.800 0.011 0.000 0.954 514 D HN 0.424 nan 8.370 nan 0.000 0.455 515 R N -0.347 120.152 120.500 -0.001 0.000 2.120 515 R HA -0.094 4.245 4.340 -0.003 0.000 0.234 515 R C 2.215 178.518 176.300 0.006 0.000 1.123 515 R CA 0.376 56.475 56.100 -0.002 0.000 0.975 515 R CB -0.533 29.762 30.300 -0.010 0.000 0.866 515 R HN 0.257 nan 8.270 nan 0.000 0.446 516 F N 1.958 121.836 119.950 -0.120 0.000 2.098 516 F HA -0.181 4.344 4.527 -0.003 0.000 0.294 516 F C 2.514 178.254 175.800 -0.100 0.000 1.107 516 F CA 1.699 59.620 58.000 -0.132 0.000 1.234 516 F CB -0.089 38.798 39.000 -0.188 0.000 1.002 516 F HN -0.095 nan 8.300 nan 0.000 0.472 517 R N 0.325 120.926 120.500 0.168 0.000 2.092 517 R HA -0.118 4.220 4.340 -0.003 0.000 0.231 517 R C 1.682 177.961 176.300 -0.035 0.000 1.119 517 R CA 1.907 58.050 56.100 0.072 0.000 0.970 517 R CB -1.445 28.905 30.300 0.084 0.000 0.864 517 R HN 0.174 nan 8.270 nan 0.000 0.440 518 D N 0.605 120.985 120.400 -0.034 0.000 2.104 518 D HA -0.203 4.435 4.640 -0.003 0.000 0.194 518 D C 1.881 178.120 176.300 -0.102 0.000 0.994 518 D CA 1.859 55.828 54.000 -0.052 0.000 0.830 518 D CB -0.401 40.380 40.800 -0.032 0.000 0.959 518 D HN 0.347 nan 8.370 nan 0.000 0.452 519 S N 0.029 115.632 115.700 -0.161 0.000 2.370 519 S HA -0.135 4.334 4.470 -0.003 0.000 0.226 519 S C 2.013 176.452 174.600 -0.268 0.000 1.033 519 S CA 0.697 58.757 58.200 -0.233 0.000 1.011 519 S CB -0.106 62.895 63.200 -0.333 0.000 0.852 519 S HN 0.099 nan 8.310 nan 0.000 0.457 520 I N 1.757 122.139 120.570 -0.314 0.000 2.315 520 I HA -0.087 4.081 4.170 -0.003 0.000 0.248 520 I C 2.262 178.297 176.117 -0.137 0.000 1.117 520 I CA 0.997 62.148 61.300 -0.248 0.000 1.404 520 I CB -1.382 36.489 38.000 -0.215 0.000 1.071 520 I HN 0.378 nan 8.210 nan 0.000 0.419 521 L N -0.241 120.919 121.223 -0.104 0.000 2.046 521 L HA -0.185 4.153 4.340 -0.003 0.000 0.208 521 L C 2.764 179.589 176.870 -0.075 0.000 1.077 521 L CA 1.077 55.875 54.840 -0.070 0.000 0.747 521 L CB -0.756 41.273 42.059 -0.049 0.000 0.896 521 L HN 0.209 nan 8.230 nan 0.000 0.432 522 R N 0.229 120.676 120.500 -0.089 0.000 2.091 522 R HA -0.127 4.211 4.340 -0.003 0.000 0.238 522 R C 2.384 178.629 176.300 -0.091 0.000 1.136 522 R CA 1.720 57.770 56.100 -0.083 0.000 0.959 522 R CB -0.351 29.894 30.300 -0.092 0.000 0.856 522 R HN 0.301 nan 8.270 nan 0.000 0.437 523 S N 0.965 116.594 115.700 -0.118 0.000 2.368 523 S HA -0.107 4.361 4.470 -0.003 0.000 0.224 523 S C 1.294 175.852 174.600 -0.070 0.000 1.029 523 S CA 1.282 59.417 58.200 -0.108 0.000 0.988 523 S CB -0.235 62.880 63.200 -0.142 0.000 0.838 523 S HN 0.309 nan 8.310 nan 0.000 0.462 524 D N 1.480 121.840 120.400 -0.066 0.000 2.149 524 D HA -0.142 4.496 4.640 -0.003 0.000 0.194 524 D C 1.930 178.200 176.300 -0.051 0.000 1.001 524 D CA 1.146 55.117 54.000 -0.048 0.000 0.849 524 D CB -0.274 40.497 40.800 -0.047 0.000 0.939 524 D HN 0.501 nan 8.370 nan 0.000 0.449 525 E N -0.045 120.121 120.200 -0.057 0.000 2.106 525 E HA -0.098 4.250 4.350 -0.003 0.000 0.192 525 E C 2.107 178.666 176.600 -0.068 0.000 0.984 525 E CA 0.792 57.155 56.400 -0.061 0.000 0.806 525 E CB -0.064 29.603 29.700 -0.054 0.000 0.750 525 E HN 0.234 nan 8.360 nan 0.000 0.458 526 A N 0.797 123.585 122.820 -0.053 0.000 1.978 526 A HA -0.138 4.180 4.320 -0.003 0.000 0.220 526 A C 2.177 179.735 177.584 -0.043 0.000 1.170 526 A CA 1.208 53.223 52.037 -0.036 0.000 0.636 526 A CB -0.114 18.878 19.000 -0.013 0.000 0.810 526 A HN 0.135 nan 8.150 nan 0.000 0.448 527 V N -0.812 119.079 119.914 -0.039 0.000 3.542 527 V HA -0.034 4.084 4.120 -0.003 0.000 0.296 527 V C 2.063 178.106 176.094 -0.085 0.000 1.364 527 V CA 0.793 63.087 62.300 -0.010 0.000 1.118 527 V CB -0.085 31.761 31.823 0.039 0.000 0.972 527 V HN 0.458 nan 8.190 nan 0.000 0.430 528 K N 0.677 121.002 120.400 -0.125 0.000 2.020 528 K HA -0.074 4.244 4.320 -0.003 0.000 0.212 528 K C -0.987 175.490 176.600 -0.204 0.000 1.050 528 K CA 1.272 57.480 56.287 -0.131 0.000 0.929 528 K CB -1.456 30.974 32.500 -0.117 0.000 0.714 528 K HN 0.589 nan 8.250 nan 0.000 0.443 529 P HA 0.263 nan 4.420 nan 0.000 0.274 529 P C 0.255 177.116 177.300 -0.732 0.000 1.246 529 P CA -0.026 62.734 63.100 -0.566 0.000 0.795 529 P CB 0.107 31.341 31.700 -0.777 0.000 1.006 530 F N -2.014 117.841 119.950 -0.158 0.000 2.590 530 F HA -0.244 4.282 4.527 -0.003 0.000 0.471 530 F C 1.328 177.091 175.800 -0.063 0.000 0.551 530 F CA 0.601 58.499 58.000 -0.170 0.000 1.228 530 F CB -2.464 36.234 39.000 -0.504 0.000 1.862 530 F HN 0.640 nan 8.300 nan 0.000 0.271 531 G N 1.441 110.264 108.800 0.037 0.000 2.272 531 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.280 531 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.280 531 G C -0.441 174.493 174.900 0.056 0.000 1.067 531 G CA 0.375 45.494 45.100 0.031 0.000 0.902 531 G HN 0.525 nan 8.290 nan 0.000 0.500 532 L N -1.310 119.948 121.223 0.058 0.000 2.370 532 L HA 0.904 5.242 4.340 -0.003 0.000 0.266 532 L C 0.301 177.176 176.870 0.009 0.000 1.002 532 L CA -0.689 54.182 54.840 0.052 0.000 0.818 532 L CB 2.182 44.315 42.059 0.123 0.000 1.325 532 L HN 0.246 nan 8.230 nan 0.000 0.418 533 K N 1.357 121.747 120.400 -0.017 0.000 2.483 533 K HA 0.510 4.828 4.320 -0.003 0.000 0.256 533 K C 0.366 176.947 176.600 -0.033 0.000 0.961 533 K CA -0.525 55.745 56.287 -0.029 0.000 0.873 533 K CB 1.184 33.661 32.500 -0.037 0.000 1.107 533 K HN 0.437 nan 8.250 nan 0.000 0.432 534 V N 1.339 121.244 119.914 -0.017 0.000 2.252 534 V HA -0.337 3.781 4.120 -0.003 0.000 0.249 534 V C 2.916 179.004 176.094 -0.010 0.000 1.056 534 V CA 3.111 65.409 62.300 -0.003 0.000 1.022 534 V CB -0.617 31.198 31.823 -0.013 0.000 0.641 534 V HN 1.034 nan 8.190 nan 0.000 0.445 535 S N 0.665 116.352 115.700 -0.021 0.000 2.389 535 S HA -0.380 4.088 4.470 -0.003 0.000 0.231 535 S C 2.100 176.683 174.600 -0.028 0.000 1.052 535 S CA 2.441 60.632 58.200 -0.016 0.000 1.053 535 S CB -0.913 62.275 63.200 -0.019 0.000 0.886 535 S HN 0.777 nan 8.310 nan 0.000 0.456 536 Q N 1.040 120.810 119.800 -0.050 0.000 2.187 536 Q HA 0.387 4.726 4.340 -0.003 0.000 0.199 536 Q C 2.790 178.717 176.000 -0.121 0.000 0.957 536 Q CA 1.500 57.259 55.803 -0.073 0.000 0.857 536 Q CB -1.781 26.911 28.738 -0.077 0.000 0.929 536 Q HN 1.111 nan 8.270 nan 0.000 0.453 537 L N -0.019 121.116 121.223 -0.146 0.000 2.056 537 L HA 0.117 4.456 4.340 -0.003 0.000 0.207 537 L C 2.829 179.600 176.870 -0.164 0.000 1.078 537 L CA 2.072 56.757 54.840 -0.260 0.000 0.749 537 L CB -1.382 40.535 42.059 -0.236 0.000 0.901 537 L HN 0.595 nan 8.230 nan 0.000 0.433 538 L N -0.037 121.191 121.223 0.009 0.000 2.046 538 L HA -0.189 4.149 4.340 -0.003 0.000 0.208 538 L C 3.120 179.985 176.870 -0.007 0.000 1.077 538 L CA 1.344 56.224 54.840 0.066 0.000 0.747 538 L CB -0.884 41.201 42.059 0.044 0.000 0.896 538 L HN 0.557 nan 8.230 nan 0.000 0.432 539 L N -1.215 119.988 121.223 -0.032 0.000 2.201 539 L HA -0.007 4.331 4.340 -0.003 0.000 0.212 539 L C 1.718 178.559 176.870 -0.048 0.000 1.105 539 L CA 1.398 56.220 54.840 -0.031 0.000 0.775 539 L CB -1.167 40.874 42.059 -0.030 0.000 0.913 539 L HN 0.260 nan 8.230 nan 0.000 0.440 540 S N 0.076 115.718 115.700 -0.097 0.000 2.626 540 S HA 0.115 4.583 4.470 -0.003 0.000 0.303 540 S C 1.653 176.212 174.600 -0.068 0.000 1.256 540 S CA 0.296 58.426 58.200 -0.117 0.000 1.069 540 S CB 0.329 63.394 63.200 -0.225 0.000 0.807 540 S HN 0.902 nan 8.310 nan 0.000 0.500 541 T N 1.208 115.737 114.554 -0.043 0.000 3.129 541 T HA 0.102 4.450 4.350 -0.003 0.000 0.251 541 T C 0.232 174.923 174.700 -0.015 0.000 1.117 541 T CA 0.063 62.156 62.100 -0.012 0.000 1.034 541 T CB -0.305 68.562 68.868 -0.001 0.000 0.968 541 T HN 0.632 nan 8.240 nan 0.000 0.526 542 D N 1.444 121.816 120.400 -0.047 0.000 2.346 542 D HA 0.401 5.039 4.640 -0.003 0.000 0.260 542 D C 1.457 177.740 176.300 -0.029 0.000 1.252 542 D CA 0.568 54.542 54.000 -0.043 0.000 0.895 542 D CB 0.811 41.568 40.800 -0.072 0.000 1.097 542 D HN 0.366 nan 8.370 nan 0.000 0.489 543 E N 1.869 122.076 120.200 0.011 0.000 2.160 543 E HA -0.175 4.174 4.350 -0.003 0.000 0.195 543 E C 1.632 178.265 176.600 0.054 0.000 0.991 543 E CA 1.666 58.094 56.400 0.047 0.000 0.810 543 E CB -0.425 29.305 29.700 0.050 0.000 0.742 543 E HN 0.479 nan 8.360 nan 0.000 0.466 544 S N -0.502 115.212 115.700 0.024 0.000 2.577 544 S HA 0.061 4.529 4.470 -0.003 0.000 0.219 544 S C 1.895 176.504 174.600 0.015 0.000 0.962 544 S CA 0.497 58.718 58.200 0.035 0.000 0.921 544 S CB 0.104 63.320 63.200 0.026 0.000 0.789 544 S HN 0.652 nan 8.310 nan 0.000 0.497 545 T N 1.204 115.711 114.554 -0.079 0.000 2.720 545 T HA -0.067 4.281 4.350 -0.003 0.000 0.268 545 T C 0.850 175.471 174.700 -0.132 0.000 1.037 545 T CA 1.335 63.310 62.100 -0.208 0.000 1.144 545 T CB -0.370 68.173 68.868 -0.542 0.000 0.864 545 T HN 0.511 nan 8.240 nan 0.000 0.444 546 F N 0.822 120.844 119.950 0.120 0.000 2.731 546 F HA 0.238 4.763 4.527 -0.003 0.000 0.304 546 F C 1.675 177.526 175.800 0.084 0.000 1.133 546 F CA -0.472 57.599 58.000 0.117 0.000 1.380 546 F CB 0.156 39.202 39.000 0.077 0.000 1.079 546 F HN 0.117 nan 8.300 nan 0.000 0.550 547 D N -0.323 120.184 120.400 0.179 0.000 2.269 547 D HA -0.123 4.515 4.640 -0.003 0.000 0.208 547 D C 0.747 177.059 176.300 0.021 0.000 0.963 547 D CA 0.852 54.911 54.000 0.099 0.000 0.864 547 D CB -0.186 40.651 40.800 0.062 0.000 0.936 547 D HN 0.182 nan 8.370 nan 0.000 0.505 548 D N 0.776 121.158 120.400 -0.031 0.000 2.343 548 D HA -0.004 4.634 4.640 -0.003 0.000 0.255 548 D C 1.398 177.583 176.300 -0.191 0.000 1.187 548 D CA -0.186 53.679 54.000 -0.225 0.000 0.875 548 D CB 1.090 41.497 40.800 -0.656 0.000 1.136 548 D HN 0.025 nan 8.370 nan 0.000 0.469 549 I N 3.859 124.273 120.570 -0.260 0.000 2.361 549 I HA -0.265 3.903 4.170 -0.003 0.000 0.251 549 I C 1.809 177.661 176.117 -0.441 0.000 1.133 549 I CA 0.855 61.896 61.300 -0.431 0.000 1.413 549 I CB 0.402 38.069 38.000 -0.554 0.000 1.073 549 I HN 0.301 nan 8.210 nan 0.000 0.424 550 V N 0.531 120.247 119.914 -0.331 0.000 2.283 550 V HA -0.296 3.822 4.120 -0.003 0.000 0.243 550 V C 2.155 178.275 176.094 0.043 0.000 1.039 550 V CA 2.154 64.320 62.300 -0.224 0.000 1.016 550 V CB -1.158 30.460 31.823 -0.343 0.000 0.650 550 V HN 0.476 nan 8.190 nan 0.000 0.449 551 H N 0.256 119.332 119.070 0.011 0.000 2.267 551 H HA -0.220 4.334 4.556 -0.003 0.000 0.291 551 H C 2.581 178.080 175.328 0.286 0.000 1.094 551 H CA 1.686 57.801 56.048 0.112 0.000 1.227 551 H CB -0.206 29.580 29.762 0.040 0.000 1.351 551 H HN 0.378 nan 8.280 nan 0.000 0.483 552 S N 0.651 116.615 115.700 0.441 0.000 2.363 552 S HA -0.176 4.292 4.470 -0.003 0.000 0.218 552 S C 1.874 176.681 174.600 0.344 0.000 1.035 552 S CA 1.321 59.749 58.200 0.380 0.000 1.043 552 S CB -0.515 62.880 63.200 0.325 0.000 0.986 552 S HN 0.195 nan 8.310 nan 0.000 0.423 553 F N 1.799 121.776 119.950 0.044 0.000 2.085 553 F HA -0.183 4.342 4.527 -0.003 0.000 0.299 553 F C 2.498 178.305 175.800 0.013 0.000 1.096 553 F CA 0.581 58.583 58.000 0.002 0.000 1.227 553 F CB -1.533 37.453 39.000 -0.024 0.000 0.983 553 F HN 0.017 nan 8.300 nan 0.000 0.482 554 V N -1.446 118.608 119.914 0.235 0.000 2.358 554 V HA -0.244 3.875 4.120 -0.003 0.000 0.246 554 V C 2.274 178.425 176.094 0.094 0.000 1.047 554 V CA 1.943 64.332 62.300 0.148 0.000 1.035 554 V CB -1.126 30.799 31.823 0.170 0.000 0.658 554 V HN 0.263 nan 8.190 nan 0.000 0.452 555 S N 0.015 115.792 115.700 0.128 0.000 2.387 555 S HA 0.018 4.486 4.470 -0.003 0.000 0.226 555 S C 1.932 176.507 174.600 -0.040 0.000 1.026 555 S CA 1.123 59.359 58.200 0.062 0.000 0.972 555 S CB -0.301 62.995 63.200 0.161 0.000 0.814 555 S HN 0.433 nan 8.310 nan 0.000 0.477 556 L N 1.083 122.278 121.223 -0.047 0.000 1.971 556 L HA -0.198 4.140 4.340 -0.003 0.000 0.215 556 L C 2.759 179.591 176.870 -0.064 0.000 1.072 556 L CA 1.493 56.288 54.840 -0.074 0.000 0.758 556 L CB -1.336 40.676 42.059 -0.079 0.000 0.889 556 L HN 0.306 nan 8.230 nan 0.000 0.433 557 T N -0.252 114.268 114.554 -0.056 0.000 2.652 557 T HA -0.231 4.117 4.350 -0.003 0.000 0.267 557 T C 1.933 176.572 174.700 -0.102 0.000 1.039 557 T CA 1.523 63.583 62.100 -0.067 0.000 1.153 557 T CB -0.294 68.547 68.868 -0.045 0.000 0.863 557 T HN 0.484 nan 8.240 nan 0.000 0.428 558 A N 1.013 123.772 122.820 -0.101 0.000 1.883 558 A HA -0.073 4.245 4.320 -0.003 0.000 0.217 558 A C 2.299 179.758 177.584 -0.208 0.000 1.186 558 A CA 1.511 53.450 52.037 -0.163 0.000 0.624 558 A CB -0.864 18.061 19.000 -0.125 0.000 0.822 558 A HN 0.544 nan 8.150 nan 0.000 0.444 559 I N -0.336 120.158 120.570 -0.127 0.000 2.226 559 I HA -0.331 3.837 4.170 -0.003 0.000 0.245 559 I C 2.786 178.879 176.117 -0.040 0.000 1.100 559 I CA 1.590 62.856 61.300 -0.057 0.000 1.374 559 I CB -0.478 37.541 38.000 0.032 0.000 1.057 559 I HN 0.466 nan 8.210 nan 0.000 0.413 560 Q N 0.510 120.280 119.800 -0.050 0.000 2.135 560 Q HA -0.198 4.141 4.340 -0.003 0.000 0.204 560 Q C 2.341 178.311 176.000 -0.051 0.000 0.981 560 Q CA 1.508 57.292 55.803 -0.031 0.000 0.856 560 Q CB -0.179 28.541 28.738 -0.030 0.000 0.902 560 Q HN 0.564 nan 8.270 nan 0.000 0.425 561 I N 0.468 120.958 120.570 -0.134 0.000 2.315 561 I HA -0.169 3.999 4.170 -0.003 0.000 0.248 561 I C 2.339 178.354 176.117 -0.170 0.000 1.117 561 I CA 1.002 62.188 61.300 -0.191 0.000 1.404 561 I CB -0.568 37.148 38.000 -0.473 0.000 1.071 561 I HN 0.252 nan 8.210 nan 0.000 0.419 562 G N 1.253 109.859 108.800 -0.323 0.000 2.453 562 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.215 562 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.215 562 G C 1.665 176.533 174.900 -0.054 0.000 1.201 562 G CA 0.534 45.352 45.100 -0.470 0.000 0.784 562 G HN 0.233 nan 8.290 nan 0.000 0.545 563 L N 0.092 121.366 121.223 0.085 0.000 2.010 563 L HA -0.209 4.130 4.340 -0.003 0.000 0.219 563 L C 2.932 179.818 176.870 0.026 0.000 1.077 563 L CA 1.301 56.193 54.840 0.086 0.000 0.773 563 L CB -0.533 41.572 42.059 0.076 0.000 0.892 563 L HN 0.217 nan 8.230 nan 0.000 0.436 564 I N -0.352 120.222 120.570 0.007 0.000 2.208 564 I HA -0.318 3.850 4.170 -0.003 0.000 0.245 564 I C 2.176 178.332 176.117 0.065 0.000 1.097 564 I CA 1.333 62.642 61.300 0.015 0.000 1.363 564 I CB -0.394 37.690 38.000 0.140 0.000 1.051 564 I HN 0.280 nan 8.210 nan 0.000 0.413 565 D N 0.610 121.065 120.400 0.093 0.000 2.117 565 D HA -0.126 4.513 4.640 -0.003 0.000 0.197 565 D C 2.367 178.697 176.300 0.050 0.000 0.987 565 D CA 1.238 55.284 54.000 0.076 0.000 0.829 565 D CB -0.278 40.546 40.800 0.040 0.000 0.961 565 D HN 0.279 nan 8.370 nan 0.000 0.460 566 L N 0.179 121.434 121.223 0.053 0.000 2.042 566 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 566 L C 2.550 179.485 176.870 0.109 0.000 1.076 566 L CA 0.749 55.633 54.840 0.073 0.000 0.749 566 L CB -0.444 41.646 42.059 0.051 0.000 0.893 566 L HN 0.044 nan 8.230 nan 0.000 0.432 567 L N -0.722 120.558 121.223 0.095 0.000 2.056 567 L HA -0.171 4.167 4.340 -0.003 0.000 0.207 567 L C 2.708 179.624 176.870 0.076 0.000 1.078 567 L CA 1.376 56.254 54.840 0.064 0.000 0.749 567 L CB -0.548 41.477 42.059 -0.055 0.000 0.901 567 L HN 0.226 nan 8.230 nan 0.000 0.433 568 S N -1.588 114.153 115.700 0.068 0.000 2.402 568 S HA -0.200 4.268 4.470 -0.003 0.000 0.229 568 S C 2.008 176.632 174.600 0.039 0.000 1.021 568 S CA 1.050 59.283 58.200 0.055 0.000 0.974 568 S CB -0.880 62.337 63.200 0.028 0.000 0.800 568 S HN 0.482 nan 8.310 nan 0.000 0.484 569 C N 1.407 120.730 119.300 0.038 0.000 2.449 569 C HA 0.221 4.679 4.460 -0.003 0.000 0.283 569 C C 1.965 176.972 174.990 0.029 0.000 1.453 569 C CA 0.506 59.541 59.018 0.027 0.000 1.779 569 C CB -1.435 26.317 27.740 0.019 0.000 1.779 569 C HN 0.565 nan 8.230 nan 0.000 0.546 570 M N -0.538 119.085 119.600 0.038 0.000 2.419 570 M HA 0.217 4.695 4.480 -0.003 0.000 0.252 570 M C 1.395 177.715 176.300 0.033 0.000 1.143 570 M CA 0.810 56.130 55.300 0.034 0.000 0.985 570 M CB 0.145 32.766 32.600 0.035 0.000 1.489 570 M HN 0.378 nan 8.290 nan 0.000 0.484 571 G N 1.694 110.514 108.800 0.032 0.000 2.147 571 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.244 571 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.244 571 G C -0.113 174.805 174.900 0.030 0.000 1.005 571 G CA -0.258 44.856 45.100 0.024 0.000 0.713 571 G HN 0.443 nan 8.290 nan 0.000 0.515 572 L N 0.522 121.782 121.223 0.062 0.000 2.342 572 L HA 0.471 4.810 4.340 -0.003 0.000 0.285 572 L C 0.984 177.911 176.870 0.095 0.000 1.095 572 L CA -0.639 54.257 54.840 0.094 0.000 0.843 572 L CB 0.680 42.836 42.059 0.162 0.000 1.201 572 L HN 0.081 nan 8.230 nan 0.000 0.445 573 R N 5.169 125.662 120.500 -0.011 0.000 2.254 573 R HA 0.368 4.707 4.340 -0.003 0.000 0.318 573 R C -2.256 173.877 176.300 -0.277 0.000 1.031 573 R CA -1.319 54.711 56.100 -0.117 0.000 0.905 573 R CB 0.863 31.093 30.300 -0.116 0.000 1.050 573 R HN 0.301 nan 8.270 nan 0.000 0.456 574 P HA 0.120 nan 4.420 nan 0.000 0.284 574 P C -0.687 176.243 177.300 -0.617 0.000 1.253 574 P CA -0.314 62.248 63.100 -0.897 0.000 0.800 574 P CB 1.297 31.982 31.700 -1.691 0.000 0.961 575 D N 0.907 120.944 120.400 -0.606 0.000 2.249 575 D HA 0.072 4.710 4.640 -0.003 0.000 0.205 575 D C 1.020 176.758 176.300 -0.937 0.000 0.962 575 D CA 1.075 54.721 54.000 -0.589 0.000 0.860 575 D CB 0.444 40.982 40.800 -0.436 0.000 0.955 575 D HN 0.562 nan 8.370 nan 0.000 0.505 576 G N 0.129 108.076 108.800 -1.421 0.000 2.659 576 G HA2 0.632 4.590 3.960 -0.003 0.000 0.296 576 G HA3 0.632 4.590 3.960 -0.003 0.000 0.296 576 G C -1.259 173.169 174.900 -0.787 0.000 1.369 576 G CA -0.503 43.550 45.100 -1.747 0.000 0.937 576 G HN -0.020 nan 8.290 nan 0.000 0.485 577 I N 0.385 120.756 120.570 -0.333 0.000 2.619 577 I HA 0.551 4.719 4.170 -0.003 0.000 0.292 577 I C -0.949 175.288 176.117 0.200 0.000 1.100 577 I CA -1.096 60.167 61.300 -0.062 0.000 1.043 577 I CB 2.648 40.498 38.000 -0.251 0.000 1.239 577 I HN 0.227 nan 8.210 nan 0.000 0.420 578 V N 3.795 123.875 119.914 0.276 0.000 2.752 578 V HA 0.657 4.776 4.120 -0.003 0.000 0.302 578 V C 0.062 176.395 176.094 0.398 0.000 1.133 578 V CA -0.510 62.032 62.300 0.402 0.000 0.919 578 V CB 1.905 33.980 31.823 0.419 0.000 1.026 578 V HN 0.910 nan 8.190 nan 0.000 0.429 579 G N 1.244 110.306 108.800 0.438 0.000 2.471 579 G HA2 0.621 4.579 3.960 -0.003 0.000 0.332 579 G HA3 0.621 4.579 3.960 -0.003 0.000 0.332 579 G C -1.277 173.846 174.900 0.371 0.000 1.176 579 G CA -0.382 44.927 45.100 0.348 0.000 0.949 579 G HN 0.724 nan 8.290 nan 0.000 0.488 580 H N 0.651 119.769 119.070 0.082 0.000 2.800 580 H HA 0.448 5.003 4.556 -0.003 0.000 0.322 580 H C 0.680 175.984 175.328 -0.040 0.000 0.979 580 H CA 0.500 56.503 56.048 -0.075 0.000 1.277 580 H CB 1.480 31.039 29.762 -0.339 0.000 1.484 580 H HN 0.842 nan 8.280 nan 0.000 0.512 581 S N 3.030 118.652 115.700 -0.129 0.000 4.112 581 S HA -0.357 4.111 4.470 -0.003 0.000 0.602 581 S C 1.628 176.260 174.600 0.054 0.000 1.939 581 S CA 1.752 59.960 58.200 0.013 0.000 4.230 581 S CB -1.189 62.108 63.200 0.163 0.000 0.245 581 S HN 0.661 nan 8.310 nan 0.000 0.530 582 L N 2.843 124.038 121.223 -0.047 0.000 2.187 582 L HA 0.185 4.524 4.340 -0.003 0.000 0.213 582 L C 2.395 179.236 176.870 -0.047 0.000 1.100 582 L CA 2.834 57.588 54.840 -0.144 0.000 0.765 582 L CB -1.203 40.569 42.059 -0.477 0.000 0.904 582 L HN 0.751 nan 8.230 nan 0.000 0.437 583 G N -0.866 107.933 108.800 -0.000 0.000 2.485 583 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.221 583 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.221 583 G C 1.414 176.365 174.900 0.086 0.000 1.115 583 G CA 0.858 45.983 45.100 0.042 0.000 0.751 583 G HN 0.590 nan 8.290 nan 0.000 0.567 584 E N -0.064 120.238 120.200 0.170 0.000 2.333 584 E HA -0.064 4.285 4.350 -0.003 0.000 0.198 584 E C 2.618 179.367 176.600 0.249 0.000 1.007 584 E CA 0.552 57.145 56.400 0.322 0.000 0.845 584 E CB 0.009 30.010 29.700 0.503 0.000 0.766 584 E HN 0.419 nan 8.360 nan 0.000 0.507 585 V N 1.438 121.441 119.914 0.149 0.000 2.244 585 V HA -0.258 3.860 4.120 -0.003 0.000 0.244 585 V C 2.472 178.584 176.094 0.030 0.000 1.042 585 V CA 1.843 64.210 62.300 0.113 0.000 1.006 585 V CB -0.909 30.959 31.823 0.076 0.000 0.641 585 V HN 0.274 nan 8.190 nan 0.000 0.446 586 A N -0.649 122.170 122.820 -0.001 0.000 1.927 586 A HA -0.324 3.994 4.320 -0.003 0.000 0.220 586 A C 2.342 179.870 177.584 -0.093 0.000 1.185 586 A CA 2.534 54.567 52.037 -0.007 0.000 0.639 586 A CB -1.326 17.669 19.000 -0.009 0.000 0.820 586 A HN 0.631 nan 8.150 nan 0.000 0.451 587 C N -1.182 117.963 119.300 -0.259 0.000 2.413 587 C HA -0.014 4.444 4.460 -0.003 0.000 0.277 587 C C 2.957 177.353 174.990 -0.991 0.000 1.265 587 C CA 0.547 59.147 59.018 -0.696 0.000 1.752 587 C CB -1.727 25.348 27.740 -1.108 0.000 1.998 587 C HN 0.733 nan 8.230 nan 0.000 0.489 588 G N -1.394 106.962 108.800 -0.741 0.000 2.418 588 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.217 588 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.217 588 G C 1.385 176.204 174.900 -0.134 0.000 1.158 588 G CA 0.921 45.798 45.100 -0.372 0.000 0.771 588 G HN 0.617 nan 8.290 nan 0.000 0.545 589 Y N 1.796 121.996 120.300 -0.166 0.000 2.145 589 Y HA -0.037 4.511 4.550 -0.003 0.000 0.286 589 Y C 2.974 178.808 175.900 -0.109 0.000 1.145 589 Y CA 1.716 59.756 58.100 -0.100 0.000 1.148 589 Y CB -0.177 38.238 38.460 -0.075 0.000 0.981 589 Y HN 0.249 nan 8.280 nan 0.000 0.507 590 A N -0.458 122.245 122.820 -0.194 0.000 1.978 590 A HA -0.250 4.068 4.320 -0.003 0.000 0.220 590 A C 1.738 179.171 177.584 -0.252 0.000 1.170 590 A CA 2.116 54.033 52.037 -0.201 0.000 0.636 590 A CB -0.851 18.133 19.000 -0.026 0.000 0.810 590 A HN 0.626 nan 8.150 nan 0.000 0.448 591 D N -2.247 117.979 120.400 -0.290 0.000 2.349 591 D HA 0.257 4.895 4.640 -0.003 0.000 0.215 591 D C 1.203 177.421 176.300 -0.137 0.000 1.016 591 D CA 1.166 55.046 54.000 -0.201 0.000 0.870 591 D CB -0.060 40.670 40.800 -0.116 0.000 0.917 591 D HN 0.541 nan 8.370 nan 0.000 0.524 592 G N -0.761 107.935 108.800 -0.172 0.000 2.143 592 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.248 592 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.248 592 G C 1.254 176.128 174.900 -0.044 0.000 0.991 592 G CA 0.428 45.451 45.100 -0.128 0.000 0.689 592 G HN 0.411 nan 8.290 nan 0.000 0.522 593 C N -0.479 118.820 119.300 -0.001 0.000 2.522 593 C HA 0.478 4.936 4.460 -0.003 0.000 0.280 593 C C 1.399 176.430 174.990 0.067 0.000 1.303 593 C CA 0.618 59.670 59.018 0.057 0.000 1.709 593 C CB -0.714 27.115 27.740 0.149 0.000 2.071 593 C HN 0.502 nan 8.230 nan 0.000 0.492 594 L N 1.464 122.738 121.223 0.086 0.000 2.334 594 L HA 0.393 4.731 4.340 -0.003 0.000 0.276 594 L C 0.434 177.411 176.870 0.178 0.000 1.014 594 L CA -0.042 54.873 54.840 0.125 0.000 0.815 594 L CB 1.485 43.631 42.059 0.145 0.000 1.268 594 L HN 0.225 nan 8.230 nan 0.000 0.428 595 S N 0.556 116.351 115.700 0.159 0.000 2.608 595 S HA 0.040 4.508 4.470 -0.003 0.000 0.261 595 S C 0.761 175.475 174.600 0.190 0.000 1.314 595 S CA -0.369 57.950 58.200 0.197 0.000 0.992 595 S CB 1.165 64.434 63.200 0.114 0.000 0.935 595 S HN 0.775 nan 8.310 nan 0.000 0.564 596 Q N 0.320 120.185 119.800 0.108 0.000 2.096 596 Q HA -0.227 4.111 4.340 -0.003 0.000 0.204 596 Q C 2.080 178.020 176.000 -0.100 0.000 0.982 596 Q CA 1.964 57.636 55.803 -0.219 0.000 0.850 596 Q CB -0.252 28.327 28.738 -0.265 0.000 0.901 596 Q HN 0.916 nan 8.270 nan 0.000 0.422 597 E N -0.180 120.010 120.200 -0.016 0.000 2.072 597 E HA -0.207 4.142 4.350 -0.003 0.000 0.191 597 E C 1.742 178.375 176.600 0.056 0.000 0.985 597 E CA 1.183 57.590 56.400 0.012 0.000 0.801 597 E CB 0.099 29.815 29.700 0.027 0.000 0.750 597 E HN 0.458 nan 8.360 nan 0.000 0.452 598 E N 0.168 120.415 120.200 0.077 0.000 2.047 598 E HA -0.180 4.169 4.350 -0.003 0.000 0.191 598 E C 2.053 178.721 176.600 0.113 0.000 0.987 598 E CA 0.902 57.370 56.400 0.113 0.000 0.799 598 E CB -0.129 29.640 29.700 0.115 0.000 0.752 598 E HN 0.311 nan 8.360 nan 0.000 0.449 599 A N 0.932 123.798 122.820 0.077 0.000 1.902 599 A HA -0.155 4.164 4.320 -0.003 0.000 0.217 599 A C 2.498 180.108 177.584 0.043 0.000 1.181 599 A CA 1.242 53.315 52.037 0.060 0.000 0.623 599 A CB -0.694 18.312 19.000 0.010 0.000 0.818 599 A HN 0.122 nan 8.150 nan 0.000 0.443 600 V N 0.061 119.979 119.914 0.006 0.000 2.307 600 V HA -0.224 3.894 4.120 -0.003 0.000 0.245 600 V C 2.571 178.715 176.094 0.083 0.000 1.045 600 V CA 1.877 64.186 62.300 0.015 0.000 1.024 600 V CB -0.660 31.149 31.823 -0.022 0.000 0.651 600 V HN 0.575 nan 8.190 nan 0.000 0.449 601 L N -0.024 121.265 121.223 0.111 0.000 2.079 601 L HA -0.193 4.145 4.340 -0.003 0.000 0.210 601 L C 2.729 179.759 176.870 0.266 0.000 1.081 601 L CA 1.511 56.448 54.840 0.162 0.000 0.752 601 L CB -0.842 41.366 42.059 0.249 0.000 0.896 601 L HN 0.389 nan 8.230 nan 0.000 0.433 602 A N 0.227 123.198 122.820 0.252 0.000 1.883 602 A HA -0.242 4.076 4.320 -0.003 0.000 0.217 602 A C 2.545 180.260 177.584 0.220 0.000 1.186 602 A CA 1.995 54.189 52.037 0.261 0.000 0.624 602 A CB -0.743 18.378 19.000 0.202 0.000 0.822 602 A HN 0.422 nan 8.150 nan 0.000 0.444 603 A N -1.701 121.212 122.820 0.154 0.000 1.933 603 A HA -0.090 4.228 4.320 -0.003 0.000 0.218 603 A C 2.131 179.808 177.584 0.156 0.000 1.175 603 A CA 1.666 53.783 52.037 0.133 0.000 0.628 603 A CB -0.804 18.244 19.000 0.080 0.000 0.814 603 A HN 0.763 nan 8.150 nan 0.000 0.444 604 Y N -1.087 119.190 120.300 -0.038 0.000 2.089 604 Y HA -0.276 4.272 4.550 -0.003 0.000 0.282 604 Y C 2.201 177.946 175.900 -0.258 0.000 1.139 604 Y CA 2.098 60.054 58.100 -0.240 0.000 1.123 604 Y CB -0.534 37.598 38.460 -0.547 0.000 0.980 604 Y HN 0.442 nan 8.280 nan 0.000 0.493 605 W N 0.514 121.867 121.300 0.089 0.000 2.358 605 W HA -0.159 4.499 4.660 -0.002 0.000 0.303 605 W C 2.818 179.314 176.519 -0.038 0.000 1.208 605 W CA 1.501 58.846 57.345 0.000 0.000 1.274 605 W CB -0.449 29.070 29.460 0.098 0.000 1.138 605 W HN -0.038 nan 8.180 nan 0.000 0.515 606 R N 0.615 121.280 120.500 0.275 0.000 2.112 606 R HA -0.199 4.140 4.340 -0.003 0.000 0.242 606 R C 2.316 178.727 176.300 0.186 0.000 1.137 606 R CA 2.359 58.605 56.100 0.245 0.000 0.944 606 R CB -1.088 29.377 30.300 0.274 0.000 0.857 606 R HN 0.254 nan 8.270 nan 0.000 0.435 607 G N -0.448 108.410 108.800 0.098 0.000 2.394 607 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.214 607 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.214 607 G C 1.333 176.077 174.900 -0.260 0.000 1.176 607 G CA 0.699 45.699 45.100 -0.167 0.000 0.786 607 G HN 0.399 nan 8.290 nan 0.000 0.533 608 Q N -0.091 119.470 119.800 -0.399 0.000 2.084 608 Q HA -0.090 4.248 4.340 -0.003 0.000 0.202 608 Q C 2.501 178.455 176.000 -0.077 0.000 0.978 608 Q CA 1.761 57.335 55.803 -0.381 0.000 0.844 608 Q CB -0.891 27.426 28.738 -0.703 0.000 0.898 608 Q HN 0.392 nan 8.270 nan 0.000 0.426 609 C N -0.305 119.029 119.300 0.056 0.000 2.413 609 C HA -0.134 4.324 4.460 -0.003 0.000 0.276 609 C C 2.514 177.529 174.990 0.042 0.000 1.236 609 C CA 0.834 59.910 59.018 0.096 0.000 1.735 609 C CB -1.103 26.715 27.740 0.130 0.000 2.031 609 C HN 0.597 nan 8.230 nan 0.000 0.474 610 I N 0.612 121.194 120.570 0.021 0.000 2.127 610 I HA -0.259 3.910 4.170 -0.003 0.000 0.241 610 I C 2.656 178.755 176.117 -0.029 0.000 1.075 610 I CA 1.781 63.082 61.300 0.001 0.000 1.334 610 I CB -0.592 37.406 38.000 -0.002 0.000 1.040 610 I HN 0.372 nan 8.210 nan 0.000 0.405 611 K N 1.150 121.505 120.400 -0.075 0.000 2.034 611 K HA -0.279 4.039 4.320 -0.003 0.000 0.214 611 K C 1.946 178.538 176.600 -0.013 0.000 1.051 611 K CA 2.128 58.367 56.287 -0.079 0.000 0.931 611 K CB -0.136 32.280 32.500 -0.140 0.000 0.715 611 K HN 0.370 nan 8.250 nan 0.000 0.446 612 E N -0.398 119.808 120.200 0.010 0.000 2.153 612 E HA -0.164 4.184 4.350 -0.003 0.000 0.194 612 E C 1.866 178.541 176.600 0.125 0.000 0.988 612 E CA 0.833 57.272 56.400 0.065 0.000 0.811 612 E CB -0.091 29.652 29.700 0.073 0.000 0.746 612 E HN 0.458 nan 8.360 nan 0.000 0.466 613 A N 2.061 124.921 122.820 0.065 0.000 2.070 613 A HA -0.174 4.145 4.320 -0.003 0.000 0.220 613 A C 0.670 178.191 177.584 -0.105 0.000 1.159 613 A CA 1.082 53.120 52.037 0.001 0.000 0.656 613 A CB -0.869 18.115 19.000 -0.027 0.000 0.800 613 A HN 0.585 nan 8.150 nan 0.000 0.453 614 H N -1.158 117.904 119.070 -0.014 0.000 2.252 614 H HA -0.160 4.394 4.556 -0.003 0.000 0.314 614 H C -0.633 174.691 175.328 -0.007 0.000 0.918 614 H CA 0.728 56.767 56.048 -0.015 0.000 1.042 614 H CB -2.193 27.561 29.762 -0.014 0.000 1.604 614 H HN 0.393 nan 8.280 nan 0.000 0.331 615 L N 2.573 123.760 121.223 -0.060 0.000 2.479 615 L HA 0.414 4.752 4.340 -0.003 0.000 0.249 615 L C -1.066 175.815 176.870 0.018 0.000 1.178 615 L CA -1.941 52.870 54.840 -0.048 0.000 0.811 615 L CB 0.174 42.238 42.059 0.009 0.000 1.187 615 L HN 0.362 nan 8.230 nan 0.000 0.480 616 P HA 0.204 nan 4.420 nan 0.000 0.274 616 P C -2.607 174.767 177.300 0.124 0.000 1.246 616 P CA -1.288 61.872 63.100 0.100 0.000 0.795 616 P CB -0.469 31.307 31.700 0.126 0.000 1.006 617 P HA 0.189 nan 4.420 nan 0.000 0.271 617 P C -0.050 177.215 177.300 -0.057 0.000 1.233 617 P CA 0.362 63.452 63.100 -0.016 0.000 0.764 617 P CB 0.552 32.230 31.700 -0.036 0.000 0.825 618 G N 1.677 110.356 108.800 -0.201 0.000 2.735 618 G HA2 0.778 4.736 3.960 -0.003 0.000 0.301 618 G HA3 0.778 4.736 3.960 -0.003 0.000 0.301 618 G C -1.592 173.137 174.900 -0.284 0.000 1.279 618 G CA -0.770 44.077 45.100 -0.422 0.000 1.019 618 G HN 0.683 nan 8.290 nan 0.000 0.497 619 A N -0.552 122.102 122.820 -0.277 0.000 2.604 619 A HA 0.758 5.076 4.320 -0.003 0.000 0.295 619 A C -0.789 176.747 177.584 -0.080 0.000 1.067 619 A CA -0.590 51.388 52.037 -0.100 0.000 0.683 619 A CB 1.315 20.345 19.000 0.050 0.000 1.281 619 A HN 0.658 nan 8.150 nan 0.000 0.407 620 M N 0.572 120.175 119.600 0.005 0.000 2.644 620 M HA 0.789 5.267 4.480 -0.003 0.000 0.304 620 M C -0.257 176.083 176.300 0.067 0.000 1.215 620 M CA -0.642 54.686 55.300 0.048 0.000 0.871 620 M CB 2.486 35.151 32.600 0.108 0.000 1.740 620 M HN 1.184 nan 8.290 nan 0.000 0.464 621 A N 1.151 124.011 122.820 0.067 0.000 2.488 621 A HA 0.847 5.166 4.320 -0.003 0.000 0.298 621 A C -1.067 176.544 177.584 0.045 0.000 1.044 621 A CA -0.754 51.301 52.037 0.030 0.000 0.693 621 A CB 1.303 20.297 19.000 -0.010 0.000 1.272 621 A HN 0.931 nan 8.150 nan 0.000 0.402 622 A N 1.285 124.125 122.820 0.033 0.000 2.409 622 A HA 0.605 4.923 4.320 -0.003 0.000 0.262 622 A C -0.253 177.330 177.584 -0.000 0.000 1.113 622 A CA -0.053 52.038 52.037 0.090 0.000 0.790 622 A CB 0.075 19.178 19.000 0.170 0.000 1.046 622 A HN 1.452 nan 8.150 nan 0.000 0.496 623 V N 1.804 121.778 119.914 0.101 0.000 2.841 623 V HA 0.549 4.668 4.120 -0.003 0.000 0.310 623 V C 0.945 177.162 176.094 0.206 0.000 1.090 623 V CA 0.012 62.336 62.300 0.040 0.000 0.930 623 V CB 2.281 34.104 31.823 0.000 0.000 1.014 623 V HN 1.133 nan 8.190 nan 0.000 0.425 624 G N 4.080 113.026 108.800 0.243 0.000 3.639 624 G HA2 0.410 4.368 3.960 -0.003 0.000 0.279 624 G HA3 0.410 4.368 3.960 -0.003 0.000 0.279 624 G C -0.142 174.852 174.900 0.156 0.000 1.312 624 G CA 0.114 45.392 45.100 0.297 0.000 1.355 624 G HN 0.416 nan 8.290 nan 0.000 0.595 625 L N 0.210 121.512 121.223 0.132 0.000 2.304 625 L HA 0.539 4.878 4.340 -0.003 0.000 0.268 625 L C 0.936 177.889 176.870 0.138 0.000 1.010 625 L CA -0.964 53.943 54.840 0.111 0.000 0.813 625 L CB 2.045 44.160 42.059 0.093 0.000 1.315 625 L HN 0.249 nan 8.230 nan 0.000 0.445 626 S N -0.843 114.932 115.700 0.125 0.000 2.645 626 S HA 0.044 4.512 4.470 -0.003 0.000 0.266 626 S C 0.834 175.512 174.600 0.131 0.000 1.258 626 S CA -0.550 57.740 58.200 0.151 0.000 0.990 626 S CB 0.804 64.084 63.200 0.134 0.000 0.967 626 S HN 0.796 nan 8.310 nan 0.000 0.556 627 W N 1.381 122.610 121.300 -0.117 0.000 2.333 627 W HA -0.177 4.481 4.660 -0.003 0.000 0.316 627 W C 2.519 178.988 176.519 -0.083 0.000 1.215 627 W CA 2.752 59.975 57.345 -0.202 0.000 1.278 627 W CB -1.002 28.160 29.460 -0.495 0.000 1.154 627 W HN 1.009 nan 8.180 nan 0.000 0.486 628 E N 0.434 120.723 120.200 0.148 0.000 2.077 628 E HA -0.241 4.107 4.350 -0.003 0.000 0.193 628 E C 1.841 178.444 176.600 0.004 0.000 0.989 628 E CA 2.564 59.006 56.400 0.070 0.000 0.800 628 E CB -1.390 28.372 29.700 0.102 0.000 0.746 628 E HN 0.546 nan 8.360 nan 0.000 0.452 629 E N -0.129 120.089 120.200 0.031 0.000 2.110 629 E HA -0.139 4.209 4.350 -0.003 0.000 0.193 629 E C 2.311 178.923 176.600 0.019 0.000 0.988 629 E CA 1.255 57.676 56.400 0.035 0.000 0.804 629 E CB -1.421 28.317 29.700 0.064 0.000 0.745 629 E HN 0.727 nan 8.360 nan 0.000 0.458 630 C N 0.191 119.476 119.300 -0.025 0.000 2.436 630 C HA -0.078 4.380 4.460 -0.003 0.000 0.277 630 C C 2.858 177.762 174.990 -0.143 0.000 1.241 630 C CA 1.296 60.280 59.018 -0.056 0.000 1.721 630 C CB -0.591 27.047 27.740 -0.171 0.000 2.043 630 C HN 0.619 nan 8.230 nan 0.000 0.472 631 K N 0.306 120.561 120.400 -0.242 0.000 2.052 631 K HA -0.256 4.062 4.320 -0.003 0.000 0.215 631 K C 2.080 178.608 176.600 -0.118 0.000 1.053 631 K CA 2.397 58.558 56.287 -0.209 0.000 0.934 631 K CB -0.754 31.636 32.500 -0.184 0.000 0.717 631 K HN 0.692 nan 8.250 nan 0.000 0.450 632 Q N -0.241 119.515 119.800 -0.073 0.000 2.046 632 Q HA -0.035 4.303 4.340 -0.003 0.000 0.200 632 Q C 2.188 178.153 176.000 -0.058 0.000 0.975 632 Q CA 2.810 58.585 55.803 -0.047 0.000 0.836 632 Q CB -0.465 28.265 28.738 -0.014 0.000 0.896 632 Q HN 0.487 nan 8.270 nan 0.000 0.428 633 R N -0.724 119.755 120.500 -0.036 0.000 2.275 633 R HA 0.212 4.550 4.340 -0.003 0.000 0.199 633 R C 1.075 177.207 176.300 -0.278 0.000 0.989 633 R CA 0.753 56.836 56.100 -0.027 0.000 1.016 633 R CB -1.504 28.899 30.300 0.170 0.000 0.918 633 R HN 0.376 nan 8.270 nan 0.000 0.473 634 C N 2.737 121.848 119.300 -0.316 0.000 2.648 634 C HA 0.297 4.755 4.460 -0.003 0.000 0.415 634 C C -1.740 172.991 174.990 -0.433 0.000 1.366 634 C CA -1.426 57.276 59.018 -0.528 0.000 1.756 634 C CB 0.861 28.433 27.740 -0.280 0.000 2.549 634 C HN 0.556 nan 8.230 nan 0.000 0.597 635 P HA 0.164 nan 4.420 nan 0.000 0.270 635 P C -2.493 174.710 177.300 -0.161 0.000 1.223 635 P CA -0.960 61.968 63.100 -0.287 0.000 0.785 635 P CB -0.315 31.226 31.700 -0.265 0.000 0.923 636 P HA 0.035 nan 4.420 nan 0.000 0.271 636 P C 0.894 178.190 177.300 -0.007 0.000 1.216 636 P CA 0.805 63.870 63.100 -0.059 0.000 0.776 636 P CB 0.117 31.783 31.700 -0.056 0.000 0.881 637 G N 1.157 109.975 108.800 0.030 0.000 2.179 637 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.260 637 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.260 637 G C -0.125 174.964 174.900 0.314 0.000 0.977 637 G CA 0.022 45.232 45.100 0.182 0.000 0.641 637 G HN 0.567 nan 8.290 nan 0.000 0.533 638 V N 1.264 121.257 119.914 0.132 0.000 2.459 638 V HA 0.745 4.864 4.120 -0.003 0.000 0.295 638 V C 0.485 176.600 176.094 0.035 0.000 1.029 638 V CA -0.218 62.128 62.300 0.076 0.000 0.874 638 V CB 1.710 33.524 31.823 -0.014 0.000 0.985 638 V HN 1.158 nan 8.190 nan 0.000 0.438 639 V N 3.324 123.263 119.914 0.042 0.000 2.962 639 V HA 0.773 4.891 4.120 -0.003 0.000 0.313 639 V C -2.789 173.254 176.094 -0.085 0.000 1.099 639 V CA -2.685 59.607 62.300 -0.013 0.000 0.971 639 V CB 2.306 34.179 31.823 0.082 0.000 1.028 639 V HN 0.659 nan 8.190 nan 0.000 0.430 640 P HA 0.468 nan 4.420 nan 0.000 0.271 640 P C -0.385 176.795 177.300 -0.200 0.000 1.216 640 P CA 0.399 63.237 63.100 -0.436 0.000 0.771 640 P CB 1.388 32.366 31.700 -1.202 0.000 0.864 644 N N 1.516 120.479 118.700 0.438 0.000 2.439 644 N HA -0.016 4.723 4.740 -0.003 0.000 0.176 644 N C 0.561 176.226 175.510 0.258 0.000 1.029 644 N CA 1.060 54.341 53.050 0.385 0.000 0.886 644 N CB 0.909 39.592 38.487 0.325 0.000 1.057 644 N HN 0.544 nan 8.380 nan 0.000 0.437 645 S N -1.422 114.423 115.700 0.242 0.000 2.688 645 S HA 0.528 4.996 4.470 -0.003 0.000 0.275 645 S C 0.850 175.602 174.600 0.253 0.000 1.175 645 S CA 0.006 58.297 58.200 0.152 0.000 0.818 645 S CB 1.413 64.688 63.200 0.126 0.000 1.157 645 S HN 0.104 nan 8.310 nan 0.000 0.482 646 K N -0.659 119.855 120.400 0.191 0.000 2.127 646 K HA 0.042 4.361 4.320 -0.003 0.000 0.208 646 K C 1.355 178.092 176.600 0.228 0.000 1.047 646 K CA 2.663 59.089 56.287 0.231 0.000 0.927 646 K CB -1.970 30.613 32.500 0.138 0.000 0.716 646 K HN 1.293 nan 8.250 nan 0.000 0.450 647 D N -0.505 120.005 120.400 0.183 0.000 2.720 647 D HA 0.390 5.028 4.640 -0.003 0.000 0.285 647 D C -0.044 176.364 176.300 0.181 0.000 1.359 647 D CA 0.252 54.351 54.000 0.165 0.000 0.818 647 D CB 0.429 41.294 40.800 0.109 0.000 1.108 647 D HN 0.288 nan 8.370 nan 0.000 0.474 648 T N 0.349 115.045 114.554 0.237 0.000 2.930 648 T HA 0.541 4.889 4.350 -0.003 0.000 0.313 648 T C -0.679 174.222 174.700 0.336 0.000 1.019 648 T CA -0.304 61.950 62.100 0.257 0.000 1.004 648 T CB 1.468 70.472 68.868 0.227 0.000 0.987 648 T HN 0.185 nan 8.240 nan 0.000 0.456 649 V N 3.259 123.355 119.914 0.302 0.000 2.604 649 V HA 0.524 4.642 4.120 -0.003 0.000 0.305 649 V C 0.279 176.520 176.094 0.245 0.000 1.043 649 V CA -0.861 61.635 62.300 0.326 0.000 0.888 649 V CB 2.214 34.197 31.823 0.267 0.000 0.995 649 V HN 0.844 nan 8.190 nan 0.000 0.429 650 T N 6.081 120.792 114.554 0.262 0.000 2.743 650 T HA 0.565 4.914 4.350 -0.003 0.000 0.293 650 T C 0.041 174.837 174.700 0.161 0.000 0.945 650 T CA -0.066 62.155 62.100 0.203 0.000 1.030 650 T CB 0.469 69.473 68.868 0.225 0.000 0.912 650 T HN 0.619 nan 8.240 nan 0.000 0.483 651 I N 0.063 120.702 120.570 0.115 0.000 2.677 651 I HA 0.834 5.002 4.170 -0.003 0.000 0.305 651 I C 0.078 176.237 176.117 0.070 0.000 0.988 651 I CA -0.614 60.733 61.300 0.077 0.000 1.260 651 I CB 1.635 39.697 38.000 0.104 0.000 1.410 651 I HN 0.474 nan 8.210 nan 0.000 0.523 652 S N 1.873 117.590 115.700 0.029 0.000 2.546 652 S HA 0.929 5.398 4.470 -0.003 0.000 0.274 652 S C -0.476 174.064 174.600 -0.100 0.000 1.121 652 S CA 0.170 58.346 58.200 -0.040 0.000 0.887 652 S CB 1.599 64.784 63.200 -0.026 0.000 1.094 652 S HN 1.366 nan 8.310 nan 0.000 0.474 653 G N 2.777 111.436 108.800 -0.235 0.000 2.335 653 G HA2 0.413 4.371 3.960 -0.003 0.000 0.291 653 G HA3 0.413 4.371 3.960 -0.003 0.000 0.291 653 G C -3.518 171.151 174.900 -0.385 0.000 1.261 653 G CA -0.607 44.354 45.100 -0.232 0.000 0.871 653 G HN 0.559 nan 8.290 nan 0.000 0.491 654 P HA 0.179 nan 4.420 nan 0.000 0.274 654 P C 0.526 177.806 177.300 -0.033 0.000 1.231 654 P CA -0.069 63.060 63.100 0.048 0.000 0.790 654 P CB 1.624 33.499 31.700 0.290 0.000 0.951 655 Q N 2.557 122.310 119.800 -0.078 0.000 2.029 655 Q HA -0.264 4.075 4.340 -0.003 0.000 0.209 655 Q C 1.967 177.886 176.000 -0.136 0.000 0.999 655 Q CA 2.864 58.586 55.803 -0.136 0.000 0.857 655 Q CB -0.799 27.797 28.738 -0.236 0.000 0.926 655 Q HN 0.541 nan 8.270 nan 0.000 0.415 656 A N 1.017 123.750 122.820 -0.144 0.000 1.858 656 A HA -0.105 4.213 4.320 -0.003 0.000 0.216 656 A C -0.359 177.263 177.584 0.064 0.000 1.190 656 A CA 1.519 53.492 52.037 -0.106 0.000 0.617 656 A CB -1.789 17.163 19.000 -0.081 0.000 0.827 656 A HN 0.539 nan 8.150 nan 0.000 0.443 657 P HA -0.088 nan 4.420 nan 0.000 0.219 657 P C 1.633 179.030 177.300 0.161 0.000 1.146 657 P CA 1.245 64.403 63.100 0.096 0.000 0.808 657 P CB -0.250 31.484 31.700 0.056 0.000 0.779 658 V N -0.392 119.625 119.914 0.171 0.000 2.237 658 V HA -0.242 3.876 4.120 -0.003 0.000 0.245 658 V C 2.447 178.716 176.094 0.291 0.000 1.046 658 V CA 1.844 64.279 62.300 0.225 0.000 1.007 658 V CB -1.447 30.486 31.823 0.184 0.000 0.638 658 V HN -0.028 nan 8.190 nan 0.000 0.445 659 F N 0.764 120.735 119.950 0.035 0.000 2.063 659 F HA -0.329 4.197 4.527 -0.003 0.000 0.298 659 F C 2.817 178.639 175.800 0.037 0.000 1.105 659 F CA 2.110 60.122 58.000 0.020 0.000 1.215 659 F CB -0.693 38.313 39.000 0.011 0.000 0.972 659 F HN 0.322 nan 8.300 nan 0.000 0.483 660 E N -0.019 120.342 120.200 0.268 0.000 2.058 660 E HA -0.294 4.054 4.350 -0.003 0.000 0.194 660 E C 1.736 178.456 176.600 0.200 0.000 0.997 660 E CA 1.644 58.156 56.400 0.186 0.000 0.801 660 E CB -1.408 28.384 29.700 0.153 0.000 0.746 660 E HN 0.444 nan 8.360 nan 0.000 0.450 661 F N 0.521 120.493 119.950 0.036 0.000 2.259 661 F HA 0.022 4.547 4.527 -0.002 0.000 0.298 661 F C 2.356 178.143 175.800 -0.020 0.000 1.088 661 F CA 0.941 58.946 58.000 0.007 0.000 1.358 661 F CB -0.200 38.805 39.000 0.008 0.000 1.040 661 F HN 0.088 nan 8.300 nan 0.000 0.505 662 V N -0.081 119.798 119.914 -0.058 0.000 2.270 662 V HA -0.245 3.873 4.120 -0.003 0.000 0.245 662 V C 2.315 178.297 176.094 -0.186 0.000 1.043 662 V CA 2.203 64.379 62.300 -0.208 0.000 1.014 662 V CB -0.850 30.855 31.823 -0.197 0.000 0.645 662 V HN 0.221 nan 8.190 nan 0.000 0.447 663 E N -1.306 118.832 120.200 -0.103 0.000 2.347 663 E HA -0.178 4.171 4.350 -0.003 0.000 0.196 663 E C 2.096 178.665 176.600 -0.051 0.000 1.008 663 E CA 0.991 57.345 56.400 -0.077 0.000 0.852 663 E CB -0.010 29.669 29.700 -0.036 0.000 0.783 663 E HN 0.662 nan 8.360 nan 0.000 0.505 664 Q N -0.072 119.707 119.800 -0.035 0.000 1.922 664 Q HA -0.012 4.326 4.340 -0.003 0.000 0.201 664 Q C 2.475 178.421 176.000 -0.090 0.000 0.979 664 Q CA 1.483 57.276 55.803 -0.016 0.000 0.841 664 Q CB -0.732 28.057 28.738 0.084 0.000 0.903 664 Q HN 0.652 nan 8.270 nan 0.000 0.431 665 L N 0.402 121.495 121.223 -0.217 0.000 2.010 665 L HA -0.309 4.029 4.340 -0.003 0.000 0.219 665 L C 2.967 179.747 176.870 -0.150 0.000 1.077 665 L CA 2.169 56.861 54.840 -0.247 0.000 0.773 665 L CB -0.742 41.046 42.059 -0.452 0.000 0.892 665 L HN 0.347 nan 8.230 nan 0.000 0.436 666 R N 0.287 120.693 120.500 -0.157 0.000 2.133 666 R HA -0.206 4.133 4.340 -0.003 0.000 0.245 666 R C 1.963 178.227 176.300 -0.060 0.000 1.137 666 R CA 1.477 57.513 56.100 -0.106 0.000 0.947 666 R CB -0.557 29.675 30.300 -0.113 0.000 0.865 666 R HN 0.349 nan 8.270 nan 0.000 0.437 667 K N 0.946 121.314 120.400 -0.054 0.000 2.525 667 K HA -0.030 4.288 4.320 -0.003 0.000 0.192 667 K C 1.562 178.152 176.600 -0.018 0.000 1.029 667 K CA 0.648 56.918 56.287 -0.028 0.000 1.029 667 K CB 0.207 32.695 32.500 -0.020 0.000 0.814 667 K HN 0.467 nan 8.250 nan 0.000 0.503 668 E N -0.704 119.481 120.200 -0.025 0.000 2.201 668 E HA 0.064 4.412 4.350 -0.003 0.000 0.193 668 E C 0.927 177.525 176.600 -0.004 0.000 0.957 668 E CA 0.660 57.054 56.400 -0.011 0.000 0.858 668 E CB 0.464 30.156 29.700 -0.013 0.000 0.816 668 E HN 0.336 nan 8.360 nan 0.000 0.475 669 G N 0.840 109.635 108.800 -0.008 0.000 2.507 669 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.205 669 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.205 669 G C -0.135 174.774 174.900 0.016 0.000 0.996 669 G CA -0.314 44.790 45.100 0.006 0.000 0.776 669 G HN 0.074 nan 8.290 nan 0.000 0.532 670 V N 1.059 120.972 119.914 -0.001 0.000 2.769 670 V HA 0.740 4.859 4.120 -0.003 0.000 0.312 670 V C 0.035 176.154 176.094 0.043 0.000 1.058 670 V CA -1.029 61.283 62.300 0.021 0.000 0.952 670 V CB 1.875 33.681 31.823 -0.028 0.000 1.019 670 V HN 0.388 nan 8.190 nan 0.000 0.445 671 F N 3.282 123.202 119.950 -0.050 0.000 2.438 671 F HA 0.664 5.189 4.527 -0.003 0.000 0.356 671 F C 0.202 175.960 175.800 -0.070 0.000 1.099 671 F CA -0.157 57.814 58.000 -0.047 0.000 1.185 671 F CB 0.429 39.416 39.000 -0.021 0.000 1.115 671 F HN 0.571 nan 8.300 nan 0.000 0.526 672 A N 4.678 127.015 122.820 -0.805 0.000 2.456 672 A HA 0.755 5.073 4.320 -0.003 0.000 0.288 672 A C -1.255 175.876 177.584 -0.754 0.000 1.042 672 A CA -0.418 51.166 52.037 -0.756 0.000 0.738 672 A CB 0.773 19.510 19.000 -0.438 0.000 1.266 672 A HN 1.076 nan 8.150 nan 0.000 0.407 673 K N 1.925 121.896 120.400 -0.715 0.000 2.443 673 K HA 0.718 5.037 4.320 -0.003 0.000 0.252 673 K C -0.333 176.135 176.600 -0.220 0.000 0.933 673 K CA -0.330 55.709 56.287 -0.414 0.000 0.792 673 K CB 1.293 33.596 32.500 -0.327 0.000 1.185 673 K HN 1.009 nan 8.250 nan 0.000 0.425 674 E N 1.655 121.740 120.200 -0.192 0.000 2.480 674 E HA 0.209 4.558 4.350 -0.003 0.000 0.258 674 E C 0.410 176.985 176.600 -0.041 0.000 0.984 674 E CA -0.097 56.231 56.400 -0.121 0.000 0.930 674 E CB 0.525 30.110 29.700 -0.191 0.000 0.936 674 E HN 0.594 nan 8.360 nan 0.000 0.466 675 V N 2.363 122.286 119.914 0.016 0.000 3.109 675 V HA 0.557 4.675 4.120 -0.003 0.000 0.317 675 V C -0.275 175.864 176.094 0.074 0.000 1.074 675 V CA -0.803 61.533 62.300 0.059 0.000 1.033 675 V CB 1.550 33.432 31.823 0.097 0.000 1.111 675 V HN 0.657 nan 8.190 nan 0.000 0.458 676 R N 1.269 121.825 120.500 0.093 0.000 2.310 676 R HA 0.511 4.849 4.340 -0.003 0.000 0.324 676 R C 0.006 176.395 176.300 0.148 0.000 0.955 676 R CA 0.277 56.439 56.100 0.103 0.000 0.830 676 R CB 1.488 31.841 30.300 0.088 0.000 1.154 676 R HN 0.976 nan 8.270 nan 0.000 0.458 677 T N -1.961 112.689 114.554 0.160 0.000 3.091 677 T HA 0.189 4.537 4.350 -0.003 0.000 0.277 677 T C 1.079 175.900 174.700 0.201 0.000 0.996 677 T CA 0.130 62.393 62.100 0.271 0.000 0.897 677 T CB 0.764 69.796 68.868 0.275 0.000 1.109 677 T HN 0.798 nan 8.240 nan 0.000 0.534 678 G N 1.107 109.972 108.800 0.107 0.000 2.246 678 G HA2 0.153 4.112 3.960 -0.003 0.000 0.273 678 G HA3 0.153 4.112 3.960 -0.003 0.000 0.273 678 G C 1.118 176.003 174.900 -0.025 0.000 1.055 678 G CA 0.273 45.402 45.100 0.047 0.000 0.851 678 G HN 1.782 nan 8.290 nan 0.000 0.500 679 G N -2.249 106.526 108.800 -0.041 0.000 2.155 679 G HA2 -0.137 3.822 3.960 -0.003 0.000 0.257 679 G HA3 -0.137 3.822 3.960 -0.003 0.000 0.257 679 G C 0.300 175.072 174.900 -0.213 0.000 0.983 679 G CA 1.390 46.432 45.100 -0.097 0.000 0.676 679 G HN 1.374 nan 8.290 nan 0.000 0.528 680 M N 0.699 120.103 119.600 -0.326 0.000 2.423 680 M HA 0.743 5.221 4.480 -0.003 0.000 0.335 680 M C 0.354 176.216 176.300 -0.729 0.000 1.177 680 M CA 0.068 54.973 55.300 -0.658 0.000 1.038 680 M CB 1.849 33.720 32.600 -1.215 0.000 1.641 680 M HN 0.719 nan 8.290 nan 0.000 0.455 681 A N 4.539 126.883 122.820 -0.793 0.000 2.937 681 A HA 0.533 4.851 4.320 -0.003 0.000 0.338 681 A C -0.898 176.399 177.584 -0.479 0.000 1.273 681 A CA -0.561 51.064 52.037 -0.686 0.000 0.937 681 A CB -0.738 17.567 19.000 -1.158 0.000 1.133 681 A HN 0.746 nan 8.150 nan 0.000 0.491 682 F N 0.869 120.729 119.950 -0.150 0.000 2.485 682 F HA 0.222 4.748 4.527 -0.003 0.000 0.327 682 F C 1.360 177.112 175.800 -0.079 0.000 1.203 682 F CA 0.611 58.509 58.000 -0.169 0.000 1.295 682 F CB 0.294 39.166 39.000 -0.214 0.000 1.191 682 F HN 0.605 nan 8.300 nan 0.000 0.588 683 H N -0.353 118.872 119.070 0.257 0.000 2.677 683 H HA -0.158 4.396 4.556 -0.003 0.000 0.321 683 H C -0.174 175.222 175.328 0.115 0.000 1.171 683 H CA 0.424 56.572 56.048 0.167 0.000 1.139 683 H CB -1.725 28.135 29.762 0.163 0.000 1.515 683 H HN 0.604 nan 8.280 nan 0.000 0.423 684 S N -1.353 114.430 115.700 0.138 0.000 2.656 684 S HA 0.427 4.895 4.470 -0.003 0.000 0.273 684 S C 1.106 175.739 174.600 0.055 0.000 1.168 684 S CA -0.434 57.791 58.200 0.041 0.000 0.817 684 S CB 0.934 64.029 63.200 -0.175 0.000 1.146 684 S HN 0.167 nan 8.310 nan 0.000 0.475 685 Y N -0.569 119.841 120.300 0.184 0.000 2.315 685 Y HA 0.071 4.620 4.550 -0.002 0.000 0.288 685 Y C 1.640 177.602 175.900 0.103 0.000 1.154 685 Y CA 0.890 59.058 58.100 0.113 0.000 1.229 685 Y CB -1.035 37.456 38.460 0.052 0.000 0.980 685 Y HN 0.499 nan 8.280 nan 0.000 0.540 686 F N 0.461 120.213 119.950 -0.329 0.000 2.271 686 F HA -0.244 4.282 4.527 -0.002 0.000 0.302 686 F C 2.076 177.826 175.800 -0.083 0.000 1.063 686 F CA 1.401 59.292 58.000 -0.182 0.000 1.362 686 F CB -0.262 38.553 39.000 -0.308 0.000 1.060 686 F HN 0.196 nan 8.300 nan 0.000 0.521 687 M N -1.415 118.258 119.600 0.121 0.000 2.502 687 M HA 0.005 4.484 4.480 -0.003 0.000 0.243 687 M C 1.674 178.023 176.300 0.081 0.000 1.130 687 M CA 0.582 55.938 55.300 0.092 0.000 1.055 687 M CB -0.529 32.130 32.600 0.098 0.000 1.457 687 M HN 0.025 nan 8.290 nan 0.000 0.488 688 E N 1.421 121.672 120.200 0.084 0.000 2.153 688 E HA -0.039 4.309 4.350 -0.003 0.000 0.194 688 E C 1.950 178.573 176.600 0.038 0.000 0.988 688 E CA 1.343 57.783 56.400 0.067 0.000 0.811 688 E CB -0.029 29.715 29.700 0.074 0.000 0.746 688 E HN 0.449 nan 8.360 nan 0.000 0.466 689 A N -0.187 122.645 122.820 0.021 0.000 2.125 689 A HA -0.108 4.211 4.320 -0.003 0.000 0.219 689 A C 1.878 179.467 177.584 0.009 0.000 1.156 689 A CA 0.947 52.983 52.037 -0.002 0.000 0.671 689 A CB -0.365 18.616 19.000 -0.032 0.000 0.794 689 A HN 0.293 nan 8.150 nan 0.000 0.459 690 I N -1.532 119.056 120.570 0.030 0.000 3.941 690 I HA 0.067 4.235 4.170 -0.003 0.000 0.321 690 I C 2.494 178.639 176.117 0.047 0.000 1.284 690 I CA 0.544 61.869 61.300 0.041 0.000 1.226 690 I CB 0.133 38.169 38.000 0.061 0.000 1.045 690 I HN 0.267 nan 8.210 nan 0.000 0.420 691 A N 2.206 125.053 122.820 0.044 0.000 1.845 691 A HA -0.056 4.262 4.320 -0.003 0.000 0.215 691 A C -0.074 177.525 177.584 0.025 0.000 1.195 691 A CA 1.659 53.721 52.037 0.042 0.000 0.616 691 A CB -1.888 17.138 19.000 0.042 0.000 0.832 691 A HN 0.204 nan 8.150 nan 0.000 0.443 692 P HA -0.126 nan 4.420 nan 0.000 0.215 692 P C -1.377 175.917 177.300 -0.010 0.000 1.157 692 P CA 2.080 65.181 63.100 0.002 0.000 0.874 692 P CB -1.003 30.698 31.700 0.001 0.000 0.790 693 P HA -0.113 nan 4.420 nan 0.000 0.215 693 P C 1.796 179.065 177.300 -0.051 0.000 1.157 693 P CA 0.946 64.030 63.100 -0.026 0.000 0.859 693 P CB -0.454 31.247 31.700 0.003 0.000 0.786 694 L N -0.553 120.667 121.223 -0.005 0.000 2.017 694 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 694 L C 2.360 179.214 176.870 -0.027 0.000 1.073 694 L CA 1.582 56.427 54.840 0.009 0.000 0.745 694 L CB -1.696 40.408 42.059 0.075 0.000 0.894 694 L HN -0.164 nan 8.230 nan 0.000 0.432 695 L N -0.490 120.728 121.223 -0.008 0.000 2.079 695 L HA -0.258 4.080 4.340 -0.003 0.000 0.210 695 L C 2.543 179.386 176.870 -0.044 0.000 1.081 695 L CA 2.070 56.906 54.840 -0.008 0.000 0.752 695 L CB -0.838 41.224 42.059 0.005 0.000 0.896 695 L HN 0.573 nan 8.230 nan 0.000 0.433 696 Q N -1.016 118.739 119.800 -0.075 0.000 2.050 696 Q HA -0.208 4.130 4.340 -0.003 0.000 0.202 696 Q C 1.965 177.854 176.000 -0.184 0.000 0.980 696 Q CA 1.686 57.426 55.803 -0.105 0.000 0.840 696 Q CB 0.003 28.679 28.738 -0.104 0.000 0.898 696 Q HN 0.543 nan 8.270 nan 0.000 0.424 697 E N 0.542 120.555 120.200 -0.313 0.000 2.047 697 E HA -0.129 4.219 4.350 -0.003 0.000 0.191 697 E C 2.185 178.550 176.600 -0.392 0.000 0.987 697 E CA 0.806 56.839 56.400 -0.611 0.000 0.799 697 E CB -0.226 28.754 29.700 -1.201 0.000 0.752 697 E HN 0.427 nan 8.360 nan 0.000 0.449 698 L N 0.633 121.744 121.223 -0.188 0.000 2.141 698 L HA -0.123 4.215 4.340 -0.003 0.000 0.209 698 L C 2.421 179.292 176.870 0.003 0.000 1.094 698 L CA 0.954 55.785 54.840 -0.016 0.000 0.763 698 L CB -0.314 41.782 42.059 0.061 0.000 0.908 698 L HN 0.050 nan 8.230 nan 0.000 0.437 699 K N 0.351 120.736 120.400 -0.025 0.000 2.209 699 K HA -0.171 4.148 4.320 -0.003 0.000 0.204 699 K C 2.023 178.622 176.600 -0.001 0.000 1.048 699 K CA 1.200 57.484 56.287 -0.004 0.000 0.940 699 K CB 0.058 32.550 32.500 -0.012 0.000 0.729 699 K HN 0.316 nan 8.250 nan 0.000 0.451 700 K N 0.027 120.413 120.400 -0.024 0.000 2.167 700 K HA -0.029 4.290 4.320 -0.003 0.000 0.203 700 K C 1.939 178.570 176.600 0.052 0.000 1.052 700 K CA 0.708 56.997 56.287 0.004 0.000 0.956 700 K CB 0.250 32.739 32.500 -0.019 0.000 0.735 700 K HN -0.066 nan 8.250 nan 0.000 0.451 701 V N 1.711 121.668 119.914 0.072 0.000 2.273 701 V HA -0.088 4.031 4.120 -0.003 0.000 0.242 701 V C 1.389 177.550 176.094 0.110 0.000 1.035 701 V CA 1.090 63.473 62.300 0.138 0.000 1.013 701 V CB -0.189 31.764 31.823 0.217 0.000 0.652 701 V HN 0.199 nan 8.190 nan 0.000 0.452 702 I N 1.625 122.253 120.570 0.097 0.000 2.243 702 I HA 0.345 4.514 4.170 -0.003 0.000 0.289 702 I C 0.657 176.812 176.117 0.062 0.000 1.140 702 I CA -0.161 61.191 61.300 0.087 0.000 1.289 702 I CB -0.148 37.911 38.000 0.099 0.000 1.498 702 I HN 0.258 nan 8.210 nan 0.000 0.561 703 R N 4.751 125.283 120.500 0.054 0.000 2.490 703 R HA 0.249 4.587 4.340 -0.003 0.000 0.278 703 R C 0.909 177.231 176.300 0.037 0.000 1.069 703 R CA -0.134 55.990 56.100 0.040 0.000 1.080 703 R CB 0.004 30.325 30.300 0.036 0.000 1.030 703 R HN 0.805 nan 8.270 nan 0.000 0.491 704 E N -0.384 119.833 120.200 0.029 0.000 2.273 704 E HA -0.117 4.232 4.350 -0.003 0.000 0.177 704 E C -2.139 174.477 176.600 0.026 0.000 1.511 704 E CA 0.407 56.821 56.400 0.024 0.000 0.675 704 E CB -1.963 27.749 29.700 0.021 0.000 1.094 704 E HN 0.530 nan 8.360 nan 0.000 0.348 705 P HA 0.015 nan 4.420 nan 0.000 0.263 705 P C -0.244 177.063 177.300 0.011 0.000 1.195 705 P CA 0.488 63.603 63.100 0.025 0.000 0.762 705 P CB 0.525 32.239 31.700 0.024 0.000 0.799 706 K N 5.113 125.520 120.400 0.013 0.000 2.118 706 K HA 0.386 4.705 4.320 -0.003 0.000 0.267 706 K C -2.240 174.351 176.600 -0.015 0.000 0.991 706 K CA -1.947 54.342 56.287 0.003 0.000 0.916 706 K CB 0.425 32.932 32.500 0.012 0.000 1.041 706 K HN 0.354 nan 8.250 nan 0.000 0.455 707 P HA 0.104 nan 4.420 nan 0.000 0.275 707 P C -0.794 176.472 177.300 -0.056 0.000 1.227 707 P CA -0.171 62.896 63.100 -0.055 0.000 0.781 707 P CB 0.656 32.330 31.700 -0.044 0.000 0.906 708 R N 1.160 121.584 120.500 -0.126 0.000 2.543 708 R HA 0.262 4.600 4.340 -0.003 0.000 0.277 708 R C 1.124 177.379 176.300 -0.076 0.000 1.074 708 R CA -0.191 55.847 56.100 -0.104 0.000 1.076 708 R CB 0.290 30.327 30.300 -0.438 0.000 0.993 708 R HN 0.589 nan 8.270 nan 0.000 0.459 709 S N 1.325 117.022 115.700 -0.005 0.000 2.645 709 S HA 0.219 4.688 4.470 -0.003 0.000 0.266 709 S C 1.151 175.705 174.600 -0.076 0.000 1.258 709 S CA -0.239 57.936 58.200 -0.043 0.000 0.990 709 S CB 1.593 64.766 63.200 -0.044 0.000 0.967 709 S HN 0.676 nan 8.310 nan 0.000 0.556 710 A N 0.873 123.644 122.820 -0.083 0.000 2.168 710 A HA 0.089 4.407 4.320 -0.003 0.000 0.215 710 A C 2.158 179.669 177.584 -0.122 0.000 1.152 710 A CA 0.636 52.614 52.037 -0.097 0.000 0.716 710 A CB -0.592 18.374 19.000 -0.057 0.000 0.794 710 A HN 0.890 nan 8.150 nan 0.000 0.465 711 R N -2.109 118.312 120.500 -0.133 0.000 2.148 711 R HA -0.090 4.249 4.340 -0.003 0.000 0.223 711 R C 0.458 176.671 176.300 -0.144 0.000 1.088 711 R CA 0.790 56.758 56.100 -0.219 0.000 0.985 711 R CB -0.052 30.085 30.300 -0.272 0.000 0.880 711 R HN 0.640 nan 8.270 nan 0.000 0.451 712 W N 2.376 123.507 121.300 -0.282 0.000 2.317 712 W HA 0.306 4.965 4.660 -0.002 0.000 0.327 712 W C -1.157 175.163 176.519 -0.333 0.000 1.036 712 W CA -1.656 55.543 57.345 -0.243 0.000 1.419 712 W CB -0.032 29.303 29.460 -0.207 0.000 1.253 712 W HN -0.072 nan 8.180 nan 0.000 0.392 713 L N 5.842 127.079 121.223 0.023 0.000 2.331 713 L HA 0.133 4.471 4.340 -0.003 0.000 0.278 713 L C 1.094 177.813 176.870 -0.250 0.000 1.106 713 L CA -0.278 54.324 54.840 -0.397 0.000 0.824 713 L CB 0.807 42.848 42.059 -0.029 0.000 1.142 713 L HN 0.326 nan 8.230 nan 0.000 0.443 714 S N 0.759 116.065 115.700 -0.657 0.000 2.545 714 S HA 0.198 4.667 4.470 -0.003 0.000 0.275 714 S C 1.033 175.757 174.600 0.206 0.000 1.299 714 S CA -0.399 57.686 58.200 -0.191 0.000 1.048 714 S CB 0.880 63.951 63.200 -0.216 0.000 0.938 714 S HN 0.764 nan 8.310 nan 0.000 0.496 715 T N 0.360 115.050 114.554 0.227 0.000 3.022 715 T HA 0.074 4.423 4.350 -0.003 0.000 0.250 715 T C 1.478 176.237 174.700 0.099 0.000 1.060 715 T CA 0.435 62.662 62.100 0.212 0.000 1.013 715 T CB -0.125 68.894 68.868 0.251 0.000 0.982 715 T HN 0.569 nan 8.240 nan 0.000 0.508 716 S N 0.773 116.499 115.700 0.043 0.000 2.524 716 S HA 0.399 4.867 4.470 -0.003 0.000 0.216 716 S C 0.435 175.021 174.600 -0.024 0.000 0.987 716 S CA -0.496 57.668 58.200 -0.059 0.000 0.909 716 S CB -0.307 62.751 63.200 -0.237 0.000 0.781 716 S HN 0.520 nan 8.310 nan 0.000 0.521 717 I N 2.460 123.086 120.570 0.093 0.000 2.466 717 I HA 0.434 4.603 4.170 -0.003 0.000 0.289 717 I C -2.935 173.323 176.117 0.235 0.000 1.026 717 I CA -2.803 58.590 61.300 0.155 0.000 1.078 717 I CB 2.548 40.679 38.000 0.218 0.000 1.249 717 I HN -0.100 nan 8.210 nan 0.000 0.429 718 P HA 0.058 nan 4.420 nan 0.000 0.272 718 P C 0.581 177.614 177.300 -0.446 0.000 1.223 718 P CA -0.150 62.884 63.100 -0.111 0.000 0.784 718 P CB 0.787 32.423 31.700 -0.106 0.000 0.923 719 E N 2.321 122.031 120.200 -0.817 0.000 2.147 719 E HA -0.297 4.052 4.350 -0.003 0.000 0.199 719 E C 1.660 177.792 176.600 -0.780 0.000 1.005 719 E CA 1.622 57.099 56.400 -1.538 0.000 0.810 719 E CB -0.458 28.580 29.700 -1.103 0.000 0.736 719 E HN 0.498 nan 8.360 nan 0.000 0.460 720 A N -0.044 122.538 122.820 -0.395 0.000 2.186 720 A HA -0.186 4.133 4.320 -0.003 0.000 0.219 720 A C 1.516 179.118 177.584 0.030 0.000 1.159 720 A CA 1.393 53.335 52.037 -0.159 0.000 0.680 720 A CB -0.115 18.817 19.000 -0.112 0.000 0.787 720 A HN 0.330 nan 8.150 nan 0.000 0.467 721 Q N -2.464 117.331 119.800 -0.008 0.000 2.110 721 Q HA 0.107 4.446 4.340 -0.003 0.000 0.232 721 Q C 0.528 176.607 176.000 0.132 0.000 0.810 721 Q CA -0.503 55.336 55.803 0.060 0.000 1.083 721 Q CB 0.346 29.083 28.738 -0.001 0.000 1.193 721 Q HN 0.744 nan 8.270 nan 0.000 0.471 722 W N 0.845 122.185 121.300 0.066 0.000 2.402 722 W HA -0.122 4.536 4.660 -0.003 0.000 0.286 722 W C 2.134 178.655 176.519 0.003 0.000 1.221 722 W CA 1.426 58.777 57.345 0.009 0.000 1.257 722 W CB -0.709 28.756 29.460 0.007 0.000 1.120 722 W HN 0.509 nan 8.180 nan 0.000 0.551 723 H N 0.178 119.358 119.070 0.183 0.000 2.489 723 H HA -0.016 4.538 4.556 -0.003 0.000 0.293 723 H C 1.151 176.518 175.328 0.066 0.000 1.066 723 H CA 1.338 57.443 56.048 0.094 0.000 1.305 723 H CB -1.091 28.707 29.762 0.061 0.000 1.386 723 H HN -0.019 nan 8.280 nan 0.000 0.551 724 S N 0.250 115.642 115.700 -0.513 0.000 2.587 724 S HA 0.030 4.498 4.470 -0.003 0.000 0.260 724 S C 1.449 175.970 174.600 -0.131 0.000 1.353 724 S CA -0.007 57.962 58.200 -0.386 0.000 0.995 724 S CB 1.262 64.285 63.200 -0.295 0.000 0.912 724 S HN 0.319 nan 8.310 nan 0.000 0.568 725 S N 0.302 115.951 115.700 -0.085 0.000 2.387 725 S HA -0.049 4.419 4.470 -0.003 0.000 0.226 725 S C 1.659 176.254 174.600 -0.008 0.000 1.026 725 S CA 0.846 59.026 58.200 -0.033 0.000 0.972 725 S CB -0.738 62.451 63.200 -0.018 0.000 0.814 725 S HN 0.626 nan 8.310 nan 0.000 0.477 726 L N 2.104 123.329 121.223 0.004 0.000 2.012 726 L HA -0.017 4.321 4.340 -0.003 0.000 0.210 726 L C 2.311 179.253 176.870 0.119 0.000 1.073 726 L CA 2.066 56.942 54.840 0.059 0.000 0.748 726 L CB -1.022 41.064 42.059 0.045 0.000 0.891 726 L HN 0.261 nan 8.230 nan 0.000 0.431 727 A N -0.796 122.071 122.820 0.078 0.000 2.067 727 A HA -0.196 4.123 4.320 -0.003 0.000 0.219 727 A C 2.465 179.994 177.584 -0.090 0.000 1.158 727 A CA 1.348 53.423 52.037 0.064 0.000 0.661 727 A CB -0.686 18.369 19.000 0.092 0.000 0.801 727 A HN 0.523 nan 8.150 nan 0.000 0.452 728 R N 0.074 120.534 120.500 -0.067 0.000 2.105 728 R HA -0.094 4.245 4.340 -0.003 0.000 0.239 728 R C 0.682 176.893 176.300 -0.147 0.000 1.135 728 R CA 1.813 57.860 56.100 -0.089 0.000 0.967 728 R CB -0.197 30.076 30.300 -0.045 0.000 0.861 728 R HN 0.572 nan 8.270 nan 0.000 0.442 729 T N -3.899 110.560 114.554 -0.158 0.000 2.883 729 T HA 0.185 4.533 4.350 -0.003 0.000 0.296 729 T C -0.395 174.125 174.700 -0.300 0.000 1.117 729 T CA -0.810 61.180 62.100 -0.183 0.000 1.006 729 T CB 1.767 70.590 68.868 -0.075 0.000 1.191 729 T HN -0.050 nan 8.240 nan 0.000 0.508 730 S N 2.013 117.556 115.700 -0.261 0.000 4.120 730 S HA 0.374 4.843 4.470 -0.003 0.000 0.196 730 S C 0.604 175.217 174.600 0.022 0.000 1.447 730 S CA -0.651 57.408 58.200 -0.235 0.000 0.939 730 S CB -1.664 61.548 63.200 0.021 0.000 1.496 730 S HN 0.883 nan 8.310 nan 0.000 0.460 731 S N 1.884 117.627 115.700 0.071 0.000 2.624 731 S HA 0.592 5.060 4.470 -0.003 0.000 0.263 731 S C 1.663 176.357 174.600 0.157 0.000 1.287 731 S CA -0.337 57.926 58.200 0.106 0.000 0.990 731 S CB 0.823 64.075 63.200 0.087 0.000 0.950 731 S HN 0.632 nan 8.310 nan 0.000 0.561 732 A N 0.448 123.338 122.820 0.116 0.000 1.978 732 A HA -0.119 4.199 4.320 -0.003 0.000 0.220 732 A C 1.980 179.631 177.584 0.112 0.000 1.170 732 A CA 1.859 53.962 52.037 0.110 0.000 0.636 732 A CB -1.074 17.967 19.000 0.067 0.000 0.810 732 A HN 0.859 nan 8.150 nan 0.000 0.448 733 E N -1.498 118.765 120.200 0.104 0.000 2.072 733 E HA -0.142 4.207 4.350 -0.003 0.000 0.191 733 E C 1.763 178.429 176.600 0.109 0.000 0.985 733 E CA 1.345 57.798 56.400 0.089 0.000 0.801 733 E CB -0.511 29.231 29.700 0.070 0.000 0.750 733 E HN 0.763 nan 8.360 nan 0.000 0.452 734 Y N 1.392 121.709 120.300 0.028 0.000 2.128 734 Y HA -0.287 4.261 4.550 -0.003 0.000 0.284 734 Y C 1.757 177.693 175.900 0.059 0.000 1.154 734 Y CA 1.989 60.101 58.100 0.020 0.000 1.149 734 Y CB -0.268 38.185 38.460 -0.012 0.000 0.976 734 Y HN 0.035 nan 8.280 nan 0.000 0.505 735 N N -0.773 118.075 118.700 0.247 0.000 2.120 735 N HA -0.186 4.552 4.740 -0.003 0.000 0.188 735 N C 1.688 177.259 175.510 0.102 0.000 1.024 735 N CA 1.898 55.065 53.050 0.195 0.000 0.852 735 N CB -0.210 38.409 38.487 0.220 0.000 1.003 735 N HN 0.205 nan 8.380 nan 0.000 0.424 736 V N 0.663 120.629 119.914 0.086 0.000 2.427 736 V HA -0.166 3.952 4.120 -0.003 0.000 0.248 736 V C 1.936 178.059 176.094 0.047 0.000 1.051 736 V CA 1.517 63.861 62.300 0.073 0.000 1.048 736 V CB -0.774 31.088 31.823 0.064 0.000 0.666 736 V HN 0.396 nan 8.190 nan 0.000 0.456 737 N N 1.327 120.025 118.700 -0.004 0.000 2.104 737 N HA -0.239 4.499 4.740 -0.003 0.000 0.190 737 N C 1.835 177.327 175.510 -0.029 0.000 1.024 737 N CA 1.644 54.674 53.050 -0.034 0.000 0.853 737 N CB -0.423 38.002 38.487 -0.103 0.000 1.008 737 N HN 0.481 nan 8.380 nan 0.000 0.424 738 N N 0.621 119.272 118.700 -0.081 0.000 2.037 738 N HA -0.202 4.536 4.740 -0.003 0.000 0.196 738 N C 1.726 177.355 175.510 0.199 0.000 1.034 738 N CA 1.390 54.440 53.050 0.000 0.000 0.861 738 N CB -0.596 37.904 38.487 0.022 0.000 1.039 738 N HN 0.391 nan 8.380 nan 0.000 0.427 739 L N 0.629 121.957 121.223 0.175 0.000 2.083 739 L HA -0.028 4.310 4.340 -0.003 0.000 0.209 739 L C 2.166 179.158 176.870 0.204 0.000 1.083 739 L CA 1.310 56.257 54.840 0.179 0.000 0.752 739 L CB -0.454 41.685 42.059 0.133 0.000 0.899 739 L HN 0.055 nan 8.230 nan 0.000 0.433 740 V N -1.559 118.467 119.914 0.187 0.000 2.825 740 V HA 0.095 4.214 4.120 -0.003 0.000 0.246 740 V C 1.224 177.444 176.094 0.210 0.000 1.068 740 V CA 0.649 63.054 62.300 0.174 0.000 1.088 740 V CB -0.080 31.817 31.823 0.122 0.000 0.733 740 V HN 0.333 nan 8.190 nan 0.000 0.468 741 S N 1.467 117.284 115.700 0.195 0.000 2.632 741 S HA 0.383 4.851 4.470 -0.003 0.000 0.271 741 S C -2.349 172.345 174.600 0.157 0.000 1.260 741 S CA -0.848 57.444 58.200 0.153 0.000 1.010 741 S CB 1.118 64.361 63.200 0.071 0.000 0.965 741 S HN 0.230 nan 8.310 nan 0.000 0.534 742 P HA 0.114 nan 4.420 nan 0.000 0.271 742 P C -0.921 176.356 177.300 -0.037 0.000 1.233 742 P CA -0.329 62.865 63.100 0.157 0.000 0.789 742 P CB 0.332 32.264 31.700 0.387 0.000 0.951 743 V N 2.933 122.772 119.914 -0.125 0.000 2.320 743 V HA 0.120 4.239 4.120 -0.003 0.000 0.265 743 V C 0.789 176.855 176.094 -0.047 0.000 1.048 743 V CA -0.181 61.977 62.300 -0.237 0.000 0.865 743 V CB -0.113 31.383 31.823 -0.546 0.000 1.043 743 V HN 0.333 nan 8.190 nan 0.000 0.474 744 L N 5.312 126.526 121.223 -0.015 0.000 2.423 744 L HA 0.228 4.567 4.340 -0.003 0.000 0.249 744 L C 0.974 177.893 176.870 0.082 0.000 1.276 744 L CA 0.070 54.897 54.840 -0.022 0.000 1.199 744 L CB -0.429 41.616 42.059 -0.024 0.000 1.407 744 L HN 0.574 nan 8.230 nan 0.000 0.410 745 F N 1.181 121.087 119.950 -0.074 0.000 2.188 745 F HA -0.090 4.435 4.527 -0.003 0.000 0.289 745 F C 2.443 178.217 175.800 -0.043 0.000 1.082 745 F CA 1.160 59.165 58.000 0.008 0.000 1.282 745 F CB 0.175 39.240 39.000 0.107 0.000 1.060 745 F HN 0.358 nan 8.300 nan 0.000 0.493 746 Q N 1.284 120.972 119.800 -0.186 0.000 2.133 746 Q HA -0.248 4.091 4.340 -0.003 0.000 0.208 746 Q C 1.986 177.824 176.000 -0.269 0.000 0.991 746 Q CA 2.602 58.195 55.803 -0.349 0.000 0.867 746 Q CB -0.656 27.722 28.738 -0.599 0.000 0.911 746 Q HN 0.614 nan 8.270 nan 0.000 0.417 747 E N -0.501 119.549 120.200 -0.250 0.000 2.204 747 E HA -0.130 4.218 4.350 -0.003 0.000 0.194 747 E C 1.769 178.412 176.600 0.072 0.000 0.989 747 E CA 1.128 57.457 56.400 -0.118 0.000 0.824 747 E CB -0.477 29.131 29.700 -0.154 0.000 0.756 747 E HN 0.450 nan 8.360 nan 0.000 0.477 748 A N 2.026 124.899 122.820 0.088 0.000 1.897 748 A HA 0.020 4.338 4.320 -0.003 0.000 0.215 748 A C 2.425 180.069 177.584 0.100 0.000 1.181 748 A CA 0.628 52.813 52.037 0.246 0.000 0.620 748 A CB -0.591 18.522 19.000 0.189 0.000 0.821 748 A HN 0.181 nan 8.150 nan 0.000 0.443 749 L N -2.439 118.672 121.223 -0.188 0.000 2.191 749 L HA -0.191 4.147 4.340 -0.003 0.000 0.212 749 L C 2.422 179.203 176.870 -0.149 0.000 1.103 749 L CA 1.283 55.961 54.840 -0.270 0.000 0.769 749 L CB -0.543 41.276 42.059 -0.401 0.000 0.908 749 L HN 0.755 nan 8.230 nan 0.000 0.438 750 W N 0.714 121.865 121.300 -0.249 0.000 2.308 750 W HA -0.256 4.403 4.660 -0.002 0.000 0.301 750 W C 2.595 178.938 176.519 -0.294 0.000 1.220 750 W CA 1.688 58.867 57.345 -0.278 0.000 1.240 750 W CB -0.121 29.147 29.460 -0.320 0.000 1.142 750 W HN 0.202 nan 8.180 nan 0.000 0.521 751 H N -0.827 118.337 119.070 0.157 0.000 2.529 751 H HA 0.046 4.600 4.556 -0.003 0.000 0.277 751 H C 0.492 175.702 175.328 -0.198 0.000 0.999 751 H CA 1.041 57.143 56.048 0.090 0.000 1.256 751 H CB -0.731 29.221 29.762 0.315 0.000 1.402 751 H HN -0.186 nan 8.280 nan 0.000 0.566 752 V N 5.628 125.308 119.914 -0.390 0.000 2.485 752 V HA 0.002 4.120 4.120 -0.003 0.000 0.287 752 V C -1.451 174.344 176.094 -0.498 0.000 1.022 752 V CA -0.918 60.871 62.300 -0.851 0.000 1.067 752 V CB 0.917 32.132 31.823 -1.014 0.000 0.967 752 V HN 0.189 nan 8.190 nan 0.000 0.479 753 P HA 0.111 nan 4.420 nan 0.000 0.275 753 P C 0.648 177.829 177.300 -0.198 0.000 1.270 753 P CA -0.272 62.730 63.100 -0.164 0.000 0.791 753 P CB 1.188 32.901 31.700 0.022 0.000 1.089 754 E N -0.653 119.454 120.200 -0.155 0.000 2.106 754 E HA -0.178 4.170 4.350 -0.003 0.000 0.192 754 E C 0.885 177.270 176.600 -0.360 0.000 0.984 754 E CA 1.411 57.660 56.400 -0.252 0.000 0.806 754 E CB -0.258 29.318 29.700 -0.206 0.000 0.750 754 E HN 0.411 nan 8.360 nan 0.000 0.458 755 H N -0.499 118.531 119.070 -0.065 0.000 2.490 755 H HA 0.439 4.993 4.556 -0.003 0.000 0.285 755 H C -0.536 174.776 175.328 -0.027 0.000 1.127 755 H CA 0.137 56.157 56.048 -0.047 0.000 0.993 755 H CB 0.150 29.891 29.762 -0.034 0.000 1.653 755 H HN 0.132 nan 8.280 nan 0.000 0.557 756 A N 1.183 124.000 122.820 -0.006 0.000 2.445 756 A HA 0.312 4.630 4.320 -0.003 0.000 0.242 756 A C 0.401 178.013 177.584 0.047 0.000 1.075 756 A CA -0.177 51.878 52.037 0.030 0.000 0.777 756 A CB 0.504 19.400 19.000 -0.172 0.000 1.013 756 A HN 0.152 nan 8.150 nan 0.000 0.493 757 V N 3.202 123.189 119.914 0.121 0.000 2.370 757 V HA 0.393 4.511 4.120 -0.003 0.000 0.283 757 V C -0.319 175.872 176.094 0.160 0.000 1.023 757 V CA -0.372 61.989 62.300 0.101 0.000 0.857 757 V CB 1.194 33.069 31.823 0.087 0.000 0.985 757 V HN 0.600 nan 8.190 nan 0.000 0.443 758 V N 6.636 126.619 119.914 0.115 0.000 2.409 758 V HA 0.480 4.599 4.120 -0.003 0.000 0.291 758 V C -0.237 175.939 176.094 0.136 0.000 1.020 758 V CA -0.540 61.856 62.300 0.160 0.000 0.848 758 V CB 1.714 33.583 31.823 0.077 0.000 0.990 758 V HN 0.635 nan 8.190 nan 0.000 0.430 759 L N 3.848 125.184 121.223 0.189 0.000 2.276 759 L HA 0.505 4.843 4.340 -0.003 0.000 0.286 759 L C 0.359 177.283 176.870 0.089 0.000 1.024 759 L CA -0.345 54.553 54.840 0.095 0.000 0.826 759 L CB 1.588 43.671 42.059 0.039 0.000 1.211 759 L HN 0.694 nan 8.230 nan 0.000 0.422 760 E N 4.069 124.307 120.200 0.063 0.000 2.324 760 E HA 0.229 4.577 4.350 -0.003 0.000 0.271 760 E C -0.813 175.808 176.600 0.036 0.000 1.028 760 E CA -0.095 56.340 56.400 0.060 0.000 0.890 760 E CB 0.671 30.393 29.700 0.037 0.000 1.004 760 E HN 0.438 nan 8.360 nan 0.000 0.431 761 I N 4.382 124.969 120.570 0.028 0.000 2.359 761 I HA 0.570 4.738 4.170 -0.003 0.000 0.284 761 I C -0.408 175.721 176.117 0.019 0.000 1.018 761 I CA -0.384 60.918 61.300 0.003 0.000 1.173 761 I CB 1.163 39.133 38.000 -0.050 0.000 1.326 761 I HN 0.555 nan 8.210 nan 0.000 0.462 762 A N 7.580 130.422 122.820 0.037 0.000 2.586 762 A HA 0.544 4.862 4.320 -0.003 0.000 0.296 762 A C -2.506 175.128 177.584 0.083 0.000 1.040 762 A CA -0.818 51.240 52.037 0.035 0.000 0.701 762 A CB 1.113 20.117 19.000 0.007 0.000 1.277 762 A HN 0.391 nan 8.150 nan 0.000 0.413 763 P HA -0.072 nan 4.420 nan 0.000 0.222 763 P C 0.220 177.734 177.300 0.356 0.000 1.147 763 P CA 1.763 64.958 63.100 0.159 0.000 0.790 763 P CB -0.033 31.675 31.700 0.013 0.000 0.780 764 H N -0.884 118.290 119.070 0.172 0.000 2.856 764 H HA 0.609 5.164 4.556 -0.003 0.000 0.355 764 H C -1.069 174.294 175.328 0.058 0.000 1.079 764 H CA -0.845 55.276 56.048 0.121 0.000 1.240 764 H CB 1.240 31.069 29.762 0.113 0.000 1.701 764 H HN -0.138 nan 8.280 nan 0.000 0.527 765 A N 5.596 128.060 122.820 -0.594 0.000 3.037 765 A HA 0.168 4.486 4.320 -0.003 0.000 0.272 765 A C 1.112 178.413 177.584 -0.472 0.000 1.723 765 A CA -0.299 51.528 52.037 -0.349 0.000 1.413 765 A CB -1.031 17.898 19.000 -0.119 0.000 1.112 765 A HN 0.810 nan 8.150 nan 0.000 0.606 766 L N 1.686 122.677 121.223 -0.385 0.000 2.217 766 L HA 0.067 4.406 4.340 -0.003 0.000 0.211 766 L C 1.619 178.418 176.870 -0.118 0.000 1.107 766 L CA 1.533 56.255 54.840 -0.197 0.000 0.783 766 L CB -0.109 41.927 42.059 -0.037 0.000 0.919 766 L HN 0.598 nan 8.230 nan 0.000 0.442 767 L N -0.646 120.498 121.223 -0.130 0.000 2.599 767 L HA 0.005 4.343 4.340 -0.003 0.000 0.230 767 L C 2.252 179.115 176.870 -0.011 0.000 1.141 767 L CA -0.148 54.641 54.840 -0.086 0.000 0.877 767 L CB -0.483 41.513 42.059 -0.106 0.000 1.009 767 L HN 0.301 nan 8.230 nan 0.000 0.447 768 Q N 0.504 120.288 119.800 -0.027 0.000 2.062 768 Q HA -0.268 4.071 4.340 -0.003 0.000 0.209 768 Q C 2.463 178.472 176.000 0.015 0.000 0.996 768 Q CA 2.167 57.971 55.803 0.001 0.000 0.859 768 Q CB -0.380 28.356 28.738 -0.004 0.000 0.920 768 Q HN 0.592 nan 8.270 nan 0.000 0.415 769 A N 0.206 123.032 122.820 0.009 0.000 1.877 769 A HA -0.119 4.199 4.320 -0.003 0.000 0.216 769 A C 2.465 180.063 177.584 0.024 0.000 1.186 769 A CA 1.513 53.557 52.037 0.011 0.000 0.620 769 A CB -0.868 18.134 19.000 0.004 0.000 0.822 769 A HN 0.218 nan 8.150 nan 0.000 0.443 770 V N 0.091 120.030 119.914 0.042 0.000 2.332 770 V HA -0.271 3.847 4.120 -0.003 0.000 0.248 770 V C 2.575 178.730 176.094 0.102 0.000 1.055 770 V CA 2.155 64.507 62.300 0.085 0.000 1.038 770 V CB -0.524 31.370 31.823 0.117 0.000 0.651 770 V HN 0.587 nan 8.190 nan 0.000 0.450 771 L N -1.000 120.283 121.223 0.100 0.000 2.109 771 L HA -0.168 4.171 4.340 -0.003 0.000 0.207 771 L C 2.528 179.406 176.870 0.014 0.000 1.086 771 L CA 1.534 56.420 54.840 0.077 0.000 0.760 771 L CB -0.523 41.587 42.059 0.086 0.000 0.910 771 L HN 0.267 nan 8.230 nan 0.000 0.437 772 K N -0.223 120.183 120.400 0.010 0.000 2.057 772 K HA -0.168 4.151 4.320 -0.003 0.000 0.207 772 K C 2.278 178.866 176.600 -0.019 0.000 1.049 772 K CA 1.286 57.567 56.287 -0.011 0.000 0.931 772 K CB -0.101 32.395 32.500 -0.006 0.000 0.714 772 K HN 0.194 nan 8.250 nan 0.000 0.440 773 R N -0.322 120.175 120.500 -0.005 0.000 2.075 773 R HA -0.071 4.267 4.340 -0.003 0.000 0.232 773 R C 2.363 178.654 176.300 -0.015 0.000 1.126 773 R CA 1.399 57.495 56.100 -0.007 0.000 0.963 773 R CB -0.259 30.047 30.300 0.009 0.000 0.858 773 R HN 0.305 nan 8.270 nan 0.000 0.435 774 G N 0.111 108.905 108.800 -0.010 0.000 2.623 774 G HA2 0.059 4.018 3.960 -0.003 0.000 0.214 774 G HA3 0.059 4.018 3.960 -0.003 0.000 0.214 774 G C 0.571 175.413 174.900 -0.097 0.000 1.138 774 G CA 0.086 45.164 45.100 -0.038 0.000 0.794 774 G HN 0.007 nan 8.290 nan 0.000 0.535 775 L N -0.547 120.611 121.223 -0.109 0.000 2.331 775 L HA 0.504 4.842 4.340 -0.003 0.000 0.268 775 L C -0.108 176.662 176.870 -0.167 0.000 1.015 775 L CA -1.300 53.438 54.840 -0.169 0.000 0.807 775 L CB 1.296 43.251 42.059 -0.174 0.000 1.293 775 L HN -0.190 nan 8.230 nan 0.000 0.451 776 K N 1.705 121.977 120.400 -0.214 0.000 2.414 776 K HA 0.048 4.366 4.320 -0.003 0.000 0.272 776 K C -1.630 174.866 176.600 -0.173 0.000 0.993 776 K CA -0.772 55.391 56.287 -0.206 0.000 0.964 776 K CB 0.141 32.487 32.500 -0.257 0.000 0.925 776 K HN 0.291 nan 8.250 nan 0.000 0.487 777 P HA -0.139 nan 4.420 nan 0.000 0.225 777 P C 0.142 177.368 177.300 -0.125 0.000 1.148 777 P CA 1.054 64.085 63.100 -0.113 0.000 0.779 777 P CB 0.189 31.834 31.700 -0.092 0.000 0.780 778 S N -2.414 113.169 115.700 -0.195 0.000 2.593 778 S HA 0.058 4.526 4.470 -0.003 0.000 0.217 778 S C 0.922 175.408 174.600 -0.190 0.000 0.966 778 S CA -0.439 57.617 58.200 -0.239 0.000 0.914 778 S CB -1.298 61.573 63.200 -0.549 0.000 0.776 778 S HN 0.035 nan 8.310 nan 0.000 0.523 779 C N 2.484 121.688 119.300 -0.159 0.000 2.605 779 C HA 0.572 5.031 4.460 -0.003 0.000 0.404 779 C C 0.895 175.853 174.990 -0.054 0.000 1.284 779 C CA -0.311 58.643 59.018 -0.107 0.000 2.199 779 C CB 0.420 28.083 27.740 -0.129 0.000 2.647 779 C HN 0.427 nan 8.230 nan 0.000 0.604 780 T N 3.680 118.221 114.554 -0.023 0.000 2.794 780 T HA 0.542 4.890 4.350 -0.003 0.000 0.280 780 T C -0.388 174.309 174.700 -0.004 0.000 0.987 780 T CA 0.004 62.098 62.100 -0.009 0.000 0.993 780 T CB 0.413 69.282 68.868 0.002 0.000 0.939 780 T HN 0.405 nan 8.240 nan 0.000 0.449 781 I N 4.184 124.750 120.570 -0.006 0.000 2.389 781 I HA 0.493 4.662 4.170 -0.003 0.000 0.288 781 I C -0.591 175.524 176.117 -0.003 0.000 0.999 781 I CA -0.722 60.581 61.300 0.005 0.000 1.129 781 I CB 1.493 39.496 38.000 0.006 0.000 1.288 781 I HN 0.451 nan 8.210 nan 0.000 0.444 782 I N 8.484 129.051 120.570 -0.005 0.000 2.410 782 I HA 0.372 4.541 4.170 -0.003 0.000 0.286 782 I C -2.387 173.713 176.117 -0.029 0.000 1.009 782 I CA -1.853 59.419 61.300 -0.047 0.000 1.111 782 I CB 2.256 40.209 38.000 -0.080 0.000 1.262 782 I HN 0.285 nan 8.210 nan 0.000 0.443 783 P HA 0.311 nan 4.420 nan 0.000 0.284 783 P C -0.104 177.234 177.300 0.064 0.000 1.258 783 P CA -0.366 62.782 63.100 0.079 0.000 0.824 783 P CB 2.146 33.977 31.700 0.219 0.000 1.038 784 L N 0.252 121.600 121.223 0.208 0.000 2.642 784 L HA 0.338 4.676 4.340 -0.003 0.000 0.233 784 L C 1.035 178.224 176.870 0.532 0.000 1.077 784 L CA 0.584 55.581 54.840 0.261 0.000 0.879 784 L CB 0.160 42.367 42.059 0.248 0.000 1.151 784 L HN 0.339 nan 8.230 nan 0.000 0.495 785 M N -0.901 118.975 119.600 0.459 0.000 2.593 785 M HA 0.306 4.784 4.480 -0.003 0.000 0.290 785 M C -1.059 175.205 176.300 -0.060 0.000 1.244 785 M CA -0.388 55.064 55.300 0.254 0.000 0.857 785 M CB 3.221 35.958 32.600 0.227 0.000 1.738 785 M HN -0.376 nan 8.290 nan 0.000 0.461 786 K N 0.845 121.028 120.400 -0.363 0.000 2.427 786 K HA 0.720 5.038 4.320 -0.003 0.000 0.252 786 K C -0.786 175.635 176.600 -0.299 0.000 0.931 786 K CA -0.656 55.440 56.287 -0.319 0.000 0.793 786 K CB 1.917 33.959 32.500 -0.765 0.000 1.211 786 K HN 0.770 nan 8.250 nan 0.000 0.426 787 K N 2.062 122.237 120.400 -0.375 0.000 2.491 787 K HA 0.040 4.358 4.320 -0.003 0.000 0.279 787 K C 0.318 176.193 176.600 -1.208 0.000 1.026 787 K CA 1.201 56.700 56.287 -1.312 0.000 1.070 787 K CB -0.829 30.941 32.500 -1.217 0.000 0.887 787 K HN 0.891 nan 8.250 nan 0.000 0.481 788 D N -0.194 119.072 120.400 -1.890 0.000 3.059 788 D HA -0.164 4.475 4.640 -0.003 0.000 0.220 788 D C 0.193 176.199 176.300 -0.489 0.000 1.169 788 D CA 1.284 54.706 54.000 -0.964 0.000 0.902 788 D CB -1.706 38.780 40.800 -0.523 0.000 1.116 788 D HN 0.937 nan 8.370 nan 0.000 0.417 789 H N 0.202 118.958 119.070 -0.524 0.000 2.972 789 H HA 0.178 4.733 4.556 -0.003 0.000 0.343 789 H C 1.892 177.146 175.328 -0.123 0.000 1.054 789 H CA 1.798 57.682 56.048 -0.273 0.000 1.412 789 H CB 0.791 30.388 29.762 -0.276 0.000 1.385 789 H HN 0.312 nan 8.280 nan 0.000 0.600 790 R N 3.383 123.683 120.500 -0.333 0.000 2.127 790 R HA -0.139 4.199 4.340 -0.003 0.000 0.238 790 R C 0.458 176.829 176.300 0.118 0.000 1.134 790 R CA 1.969 58.005 56.100 -0.106 0.000 0.975 790 R CB -0.272 29.925 30.300 -0.171 0.000 0.865 790 R HN 0.778 nan 8.270 nan 0.000 0.447 791 D N -1.710 118.943 120.400 0.421 0.000 2.312 791 D HA 0.147 4.785 4.640 -0.003 0.000 0.229 791 D C -0.746 175.771 176.300 0.362 0.000 1.337 791 D CA -0.580 53.639 54.000 0.365 0.000 0.964 791 D CB 0.030 40.983 40.800 0.254 0.000 1.456 791 D HN 0.103 nan 8.370 nan 0.000 0.547 792 N N 2.118 120.936 118.700 0.196 0.000 2.494 792 N HA -0.059 4.679 4.740 -0.003 0.000 0.182 792 N C 1.634 177.216 175.510 0.120 0.000 1.076 792 N CA 0.162 53.252 53.050 0.066 0.000 0.908 792 N CB 0.489 39.035 38.487 0.099 0.000 0.967 792 N HN 0.425 nan 8.380 nan 0.000 0.449 793 L N 1.588 122.873 121.223 0.104 0.000 2.109 793 L HA -0.025 4.313 4.340 -0.003 0.000 0.207 793 L C 2.196 179.189 176.870 0.203 0.000 1.086 793 L CA 1.575 56.492 54.840 0.128 0.000 0.760 793 L CB -0.382 41.728 42.059 0.085 0.000 0.910 793 L HN 0.074 nan 8.230 nan 0.000 0.437 794 E N -1.100 119.212 120.200 0.187 0.000 2.051 794 E HA -0.297 4.052 4.350 -0.003 0.000 0.192 794 E C 2.146 178.833 176.600 0.146 0.000 0.991 794 E CA 1.571 58.083 56.400 0.185 0.000 0.799 794 E CB -0.336 29.503 29.700 0.231 0.000 0.748 794 E HN 0.537 nan 8.360 nan 0.000 0.449 795 F N 0.098 119.992 119.950 -0.093 0.000 2.146 795 F HA -0.173 4.352 4.527 -0.003 0.000 0.298 795 F C 1.949 177.712 175.800 -0.061 0.000 1.096 795 F CA 1.404 59.290 58.000 -0.190 0.000 1.275 795 F CB -0.295 38.377 39.000 -0.547 0.000 1.008 795 F HN 0.108 nan 8.300 nan 0.000 0.480 796 F N 0.963 120.898 119.950 -0.024 0.000 2.069 796 F HA -0.231 4.294 4.527 -0.003 0.000 0.298 796 F C 1.902 177.607 175.800 -0.158 0.000 1.113 796 F CA 1.917 59.862 58.000 -0.093 0.000 1.214 796 F CB -0.770 38.201 39.000 -0.049 0.000 0.978 796 F HN -0.061 nan 8.300 nan 0.000 0.474 797 L N -0.167 120.998 121.223 -0.096 0.000 2.083 797 L HA -0.181 4.157 4.340 -0.003 0.000 0.209 797 L C 2.790 179.464 176.870 -0.326 0.000 1.083 797 L CA 1.046 55.773 54.840 -0.188 0.000 0.752 797 L CB -1.208 40.901 42.059 0.083 0.000 0.899 797 L HN 0.275 nan 8.230 nan 0.000 0.433 798 A N 0.428 123.082 122.820 -0.276 0.000 1.908 798 A HA -0.165 4.154 4.320 -0.003 0.000 0.218 798 A C 2.402 179.612 177.584 -0.623 0.000 1.181 798 A CA 1.880 53.690 52.037 -0.378 0.000 0.627 798 A CB -1.231 17.663 19.000 -0.176 0.000 0.818 798 A HN 0.450 nan 8.150 nan 0.000 0.445 799 G N -0.081 108.355 108.800 -0.606 0.000 2.402 799 G HA2 -0.130 3.829 3.960 -0.003 0.000 0.216 799 G HA3 -0.130 3.829 3.960 -0.003 0.000 0.216 799 G C 1.376 175.963 174.900 -0.521 0.000 1.162 799 G CA 1.051 45.817 45.100 -0.557 0.000 0.777 799 G HN 0.353 nan 8.290 nan 0.000 0.539 800 I N 2.099 122.299 120.570 -0.616 0.000 2.264 800 I HA -0.103 4.065 4.170 -0.003 0.000 0.248 800 I C 3.034 178.908 176.117 -0.404 0.000 1.111 800 I CA 1.250 62.258 61.300 -0.486 0.000 1.382 800 I CB -1.578 36.112 38.000 -0.518 0.000 1.060 800 I HN 0.228 nan 8.210 nan 0.000 0.418 801 G N 0.869 109.303 108.800 -0.610 0.000 2.442 801 G HA2 -0.258 3.701 3.960 -0.003 0.000 0.219 801 G HA3 -0.258 3.701 3.960 -0.003 0.000 0.219 801 G C 1.853 176.416 174.900 -0.562 0.000 1.141 801 G CA 0.402 45.012 45.100 -0.817 0.000 0.763 801 G HN 0.361 nan 8.290 nan 0.000 0.554 802 R N -0.267 119.918 120.500 -0.525 0.000 2.189 802 R HA 0.195 4.533 4.340 -0.003 0.000 0.218 802 R C 2.464 178.702 176.300 -0.103 0.000 1.074 802 R CA 0.215 56.193 56.100 -0.203 0.000 0.991 802 R CB -0.290 29.902 30.300 -0.180 0.000 0.883 802 R HN 0.339 nan 8.270 nan 0.000 0.457 803 L N -0.511 120.638 121.223 -0.123 0.000 2.046 803 L HA -0.216 4.123 4.340 -0.003 0.000 0.208 803 L C 2.497 179.370 176.870 0.005 0.000 1.077 803 L CA 1.507 56.316 54.840 -0.051 0.000 0.747 803 L CB -0.597 41.427 42.059 -0.058 0.000 0.896 803 L HN 0.238 nan 8.230 nan 0.000 0.432 804 H N 0.675 119.699 119.070 -0.077 0.000 2.267 804 H HA -0.180 4.374 4.556 -0.003 0.000 0.297 804 H C 2.190 177.518 175.328 -0.001 0.000 1.080 804 H CA 1.812 57.844 56.048 -0.027 0.000 1.278 804 H CB -0.241 29.516 29.762 -0.008 0.000 1.365 804 H HN 0.105 nan 8.280 nan 0.000 0.489 805 L N 0.092 121.328 121.223 0.021 0.000 2.189 805 L HA -0.150 4.188 4.340 -0.003 0.000 0.214 805 L C 1.805 178.633 176.870 -0.070 0.000 1.097 805 L CA 1.655 56.483 54.840 -0.021 0.000 0.764 805 L CB -0.565 41.551 42.059 0.095 0.000 0.900 805 L HN 0.446 nan 8.230 nan 0.000 0.436 806 S N -1.750 113.916 115.700 -0.058 0.000 2.572 806 S HA 0.360 4.829 4.470 -0.003 0.000 0.228 806 S C 1.250 175.813 174.600 -0.061 0.000 0.963 806 S CA 0.196 58.367 58.200 -0.048 0.000 0.939 806 S CB 0.932 64.120 63.200 -0.019 0.000 0.804 806 S HN 0.509 nan 8.310 nan 0.000 0.480 807 G N 1.258 109.997 108.800 -0.102 0.000 2.176 807 G HA2 -0.167 3.792 3.960 -0.003 0.000 0.232 807 G HA3 -0.167 3.792 3.960 -0.003 0.000 0.232 807 G C -0.084 174.785 174.900 -0.051 0.000 0.986 807 G CA -0.112 44.930 45.100 -0.095 0.000 0.643 807 G HN 0.483 nan 8.290 nan 0.000 0.522 808 I N 1.656 122.212 120.570 -0.024 0.000 2.396 808 I HA 0.300 4.468 4.170 -0.003 0.000 0.292 808 I C -0.248 175.894 176.117 0.042 0.000 0.999 808 I CA -0.770 60.536 61.300 0.011 0.000 1.310 808 I CB 1.469 39.483 38.000 0.022 0.000 1.404 808 I HN 0.111 nan 8.210 nan 0.000 0.496 809 D N 6.637 127.063 120.400 0.043 0.000 2.393 809 D HA 0.394 5.032 4.640 -0.003 0.000 0.232 809 D C -0.717 175.612 176.300 0.049 0.000 1.192 809 D CA -0.114 53.925 54.000 0.065 0.000 0.882 809 D CB 1.018 41.845 40.800 0.046 0.000 1.038 809 D HN 0.641 nan 8.370 nan 0.000 0.499 810 A N 4.491 127.342 122.820 0.051 0.000 2.466 810 A HA 0.231 4.549 4.320 -0.003 0.000 0.291 810 A C -0.306 177.279 177.584 0.002 0.000 1.234 810 A CA -0.909 51.139 52.037 0.018 0.000 0.752 810 A CB 0.640 19.636 19.000 -0.008 0.000 1.153 810 A HN 0.511 nan 8.150 nan 0.000 0.458 811 N N 3.590 122.296 118.700 0.010 0.000 2.408 811 N HA 0.285 5.023 4.740 -0.003 0.000 0.257 811 N C -1.971 173.556 175.510 0.029 0.000 1.064 811 N CA -1.850 51.203 53.050 0.004 0.000 0.952 811 N CB 1.637 40.129 38.487 0.009 0.000 1.093 811 N HN 0.214 nan 8.380 nan 0.000 0.490 812 P HA -0.005 nan 4.420 nan 0.000 0.226 812 P C 0.663 178.101 177.300 0.229 0.000 1.153 812 P CA 0.623 63.803 63.100 0.133 0.000 0.777 812 P CB 0.423 32.237 31.700 0.190 0.000 0.794 813 N N 0.506 119.300 118.700 0.156 0.000 2.137 813 N HA -0.173 4.565 4.740 -0.003 0.000 0.190 813 N C 1.723 177.331 175.510 0.163 0.000 1.017 813 N CA 1.665 54.816 53.050 0.169 0.000 0.859 813 N CB -1.019 37.510 38.487 0.069 0.000 1.002 813 N HN 0.121 nan 8.380 nan 0.000 0.428 814 A N 0.994 123.869 122.820 0.092 0.000 1.940 814 A HA -0.065 4.253 4.320 -0.003 0.000 0.219 814 A C 2.252 179.838 177.584 0.003 0.000 1.176 814 A CA 0.903 52.968 52.037 0.048 0.000 0.631 814 A CB -0.689 18.329 19.000 0.031 0.000 0.814 814 A HN 0.265 nan 8.150 nan 0.000 0.446 815 L N -2.102 119.079 121.223 -0.069 0.000 2.275 815 L HA -0.006 4.332 4.340 -0.003 0.000 0.215 815 L C 0.272 176.855 176.870 -0.479 0.000 1.119 815 L CA 0.324 54.963 54.840 -0.335 0.000 0.790 815 L CB -0.332 41.358 42.059 -0.616 0.000 0.919 815 L HN 0.323 nan 8.230 nan 0.000 0.443 816 F N -1.323 118.644 119.950 0.029 0.000 2.575 816 F HA 0.462 4.988 4.527 -0.003 0.000 0.330 816 F C -1.959 173.845 175.800 0.008 0.000 1.056 816 F CA -2.774 55.238 58.000 0.019 0.000 0.964 816 F CB 0.226 39.235 39.000 0.015 0.000 1.258 816 F HN -0.372 nan 8.300 nan 0.000 0.484 817 P HA 0.105 nan 4.420 nan 0.000 0.267 817 P C -2.426 174.915 177.300 0.069 0.000 1.200 817 P CA -0.708 62.453 63.100 0.102 0.000 0.772 817 P CB -0.300 31.448 31.700 0.080 0.000 0.855 818 P HA 0.003 nan 4.420 nan 0.000 0.272 818 P C 0.444 177.693 177.300 -0.084 0.000 1.230 818 P CA -0.113 62.972 63.100 -0.025 0.000 0.788 818 P CB 0.703 32.376 31.700 -0.044 0.000 0.949 819 V N -2.832 117.033 119.914 -0.082 0.000 3.661 819 V HA 0.357 4.475 4.120 -0.003 0.000 0.271 819 V C 0.476 176.487 176.094 -0.139 0.000 1.315 819 V CA 0.514 62.754 62.300 -0.100 0.000 1.072 819 V CB -0.466 31.328 31.823 -0.048 0.000 0.830 819 V HN 0.430 nan 8.190 nan 0.000 0.443 820 E N -0.111 120.003 120.200 -0.143 0.000 2.340 820 E HA 0.498 4.846 4.350 -0.003 0.000 0.273 820 E C -1.652 174.872 176.600 -0.127 0.000 0.891 820 E CA -0.873 55.453 56.400 -0.124 0.000 0.757 820 E CB 2.494 32.184 29.700 -0.017 0.000 1.231 820 E HN 0.320 nan 8.360 nan 0.000 0.439 821 F N 3.490 123.453 119.950 0.021 0.000 2.504 821 F HA 0.142 4.667 4.527 -0.003 0.000 0.369 821 F C -0.902 174.909 175.800 0.018 0.000 1.082 821 F CA -0.940 57.072 58.000 0.019 0.000 1.216 821 F CB 0.206 39.216 39.000 0.017 0.000 1.108 821 F HN 0.325 nan 8.300 nan 0.000 0.554 822 P HA 0.542 nan 4.420 nan 0.000 0.312 822 P C -0.401 176.957 177.300 0.096 0.000 1.308 822 P CA -0.147 63.025 63.100 0.120 0.000 0.743 822 P CB 0.271 32.027 31.700 0.094 0.000 1.364 823 A N 0.000 122.858 122.820 0.063 0.000 2.254 823 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 823 A CA 0.000 52.062 52.037 0.043 0.000 0.836 823 A CB 0.000 19.023 19.000 0.038 0.000 0.831 823 A HN 0.000 nan 8.150 nan 0.000 0.486