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 3c4c_1_B DATA FIRST_RESID 448 DATA SEQUENCE DDWEIPDGQI TVGQRIGSGS FGTVYKGKWH GDVAVKMLNV TAPTPQQLQA DATA SEQUENCE FKNEVGVLRK TRHVNILLFM GYSTKPQLAI VTQWCEGSSL YHHLHASETK DATA SEQUENCE FEMKKLIDIA RQTARGMDYL HAKSIIHRDL KSNNIFLHED NTVKIGDFXX DATA SEQUENCE XXXXXXXXXX XXXXXXSGSI LWMAPEVIRM QDSNPYSFQS DVYAFGIVLY DATA SEQUENCE ELMTGQLPYS NINNRDQIIE MVGRGSLSPD LSKVRSNCPK RMKRLMAECL DATA SEQUENCE KKKRDERPSF PRILAEIEEL ARELS 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 448 D HA 0.000 nan 4.640 nan 0.000 0.175 448 D C 0.000 176.165 176.300 -0.226 0.000 2.045 448 D CA 0.000 53.906 54.000 -0.157 0.000 0.868 448 D CB 0.000 40.825 40.800 0.042 0.000 0.688 449 D N 0.071 120.254 120.400 -0.362 0.000 2.359 449 D HA 0.250 4.817 4.640 -0.121 0.000 0.230 449 D C 0.097 176.114 176.300 -0.472 0.000 1.118 449 D CA -0.325 53.514 54.000 -0.268 0.000 0.844 449 D CB 0.594 41.292 40.800 -0.170 0.000 1.059 449 D HN 0.313 nan 8.370 nan 0.000 0.493 450 W N 1.140 122.462 121.300 0.037 0.000 3.123 450 W HA 0.136 4.736 4.660 -0.101 0.000 0.383 450 W C 0.949 177.192 176.519 -0.460 0.000 1.102 450 W CA -0.568 56.743 57.345 -0.056 0.000 1.865 450 W CB 0.537 30.118 29.460 0.203 0.000 1.111 450 W HN 0.193 nan 8.180 nan 0.000 0.621 451 E N 1.866 121.798 120.200 -0.447 0.000 2.299 451 E HA 0.107 4.385 4.350 -0.121 0.000 0.272 451 E C -0.335 176.070 176.600 -0.325 0.000 1.043 451 E CA 0.016 56.019 56.400 -0.662 0.000 0.895 451 E CB 0.510 29.994 29.700 -0.360 0.000 1.011 451 E HN 0.133 nan 8.360 nan 0.000 0.432 452 I N 7.628 127.998 120.570 -0.332 0.000 2.291 452 I HA 0.160 4.257 4.170 -0.121 0.000 0.290 452 I C -2.043 173.981 176.117 -0.155 0.000 1.050 452 I CA -2.123 59.038 61.300 -0.231 0.000 1.245 452 I CB 0.915 38.657 38.000 -0.430 0.000 1.405 452 I HN 0.200 nan 8.210 nan 0.000 0.478 453 P HA -0.089 nan 4.420 nan 0.000 0.260 453 P C -0.501 176.773 177.300 -0.043 0.000 1.172 453 P CA -0.008 63.066 63.100 -0.043 0.000 0.760 453 P CB 0.219 31.916 31.700 -0.006 0.000 0.773 454 D N 2.658 123.032 120.400 -0.045 0.000 2.493 454 D HA 0.265 4.833 4.640 -0.121 0.000 0.240 454 D C 1.329 177.617 176.300 -0.020 0.000 1.142 454 D CA 1.190 55.166 54.000 -0.041 0.000 0.872 454 D CB 0.011 40.788 40.800 -0.038 0.000 1.173 454 D HN 0.569 nan 8.370 nan 0.000 0.467 455 G N 2.968 111.760 108.800 -0.013 0.000 3.033 455 G HA2 -0.262 3.626 3.960 -0.121 0.000 0.196 455 G HA3 -0.262 3.626 3.960 -0.121 0.000 0.196 455 G C 1.043 175.962 174.900 0.031 0.000 1.078 455 G CA 0.279 45.382 45.100 0.005 0.000 0.805 455 G HN 0.518 nan 8.290 nan 0.000 0.472 456 Q N 0.562 120.403 119.800 0.068 0.000 2.291 456 Q HA 0.180 4.448 4.340 -0.121 0.000 0.206 456 Q C 1.049 177.165 176.000 0.193 0.000 0.976 456 Q CA 1.077 56.976 55.803 0.159 0.000 0.875 456 Q CB -0.093 28.851 28.738 0.344 0.000 0.927 456 Q HN 0.760 nan 8.270 nan 0.000 0.450 457 I N 0.145 120.760 120.570 0.075 0.000 2.325 457 I HA 0.230 4.327 4.170 -0.121 0.000 0.291 457 I C 0.079 176.215 176.117 0.032 0.000 1.019 457 I CA -0.529 60.802 61.300 0.051 0.000 1.302 457 I CB 1.303 39.255 38.000 -0.081 0.000 1.401 457 I HN -0.249 nan 8.210 nan 0.000 0.485 458 T N 5.696 120.280 114.554 0.050 0.000 2.918 458 T HA 0.599 4.876 4.350 -0.121 0.000 0.283 458 T C -0.029 174.679 174.700 0.012 0.000 1.001 458 T CA -0.336 61.773 62.100 0.015 0.000 1.041 458 T CB 1.734 70.607 68.868 0.008 0.000 1.028 458 T HN 0.445 nan 8.240 nan 0.000 0.511 459 V N 0.425 120.333 119.914 -0.011 0.000 2.962 459 V HA 0.944 4.991 4.120 -0.121 0.000 0.313 459 V C 0.423 176.510 176.094 -0.012 0.000 1.099 459 V CA -0.852 61.444 62.300 -0.007 0.000 0.971 459 V CB 1.777 33.567 31.823 -0.054 0.000 1.028 459 V HN 1.012 nan 8.190 nan 0.000 0.430 460 G N 0.502 109.323 108.800 0.035 0.000 3.247 460 G HA2 0.439 4.327 3.960 -0.121 0.000 0.199 460 G HA3 0.439 4.327 3.960 -0.121 0.000 0.199 460 G C -0.633 174.350 174.900 0.137 0.000 1.172 460 G CA -0.541 44.579 45.100 0.033 0.000 0.844 460 G HN 0.804 nan 8.290 nan 0.000 0.619 461 Q N 0.832 120.683 119.800 0.086 0.000 2.247 461 Q HA 0.057 4.324 4.340 -0.121 0.000 0.288 461 Q C 0.348 176.468 176.000 0.199 0.000 1.079 461 Q CA -0.029 55.853 55.803 0.131 0.000 0.932 461 Q CB 0.486 29.260 28.738 0.060 0.000 1.133 461 Q HN 0.441 nan 8.270 nan 0.000 0.377 462 R N 4.051 124.696 120.500 0.243 0.000 2.679 462 R HA 0.017 4.285 4.340 -0.121 0.000 0.268 462 R C 0.483 176.790 176.300 0.011 0.000 1.044 462 R CA -0.045 56.027 56.100 -0.047 0.000 1.105 462 R CB 0.441 30.699 30.300 -0.070 0.000 0.989 462 R HN 0.745 nan 8.270 nan 0.000 0.447 463 I N 1.493 122.050 120.570 -0.021 0.000 5.140 463 I HA 0.264 4.362 4.170 -0.121 0.000 0.235 463 I C 1.329 177.468 176.117 0.037 0.000 0.959 463 I CA 0.665 62.014 61.300 0.081 0.000 1.873 463 I CB -1.008 37.106 38.000 0.190 0.000 1.501 463 I HN 0.763 nan 8.210 nan 0.000 0.467 464 G N -0.224 108.597 108.800 0.036 0.000 3.234 464 G HA2 0.513 4.400 3.960 -0.121 0.000 0.159 464 G HA3 0.513 4.400 3.960 -0.121 0.000 0.159 464 G C -0.686 174.222 174.900 0.012 0.000 1.175 464 G CA 0.018 45.141 45.100 0.037 0.000 0.900 464 G HN 0.305 nan 8.290 nan 0.000 0.621 465 S N -2.705 113.037 115.700 0.069 0.000 2.823 465 S HA 0.853 5.251 4.470 -0.121 0.000 0.316 465 S C 0.031 174.730 174.600 0.165 0.000 1.116 465 S CA 0.149 58.405 58.200 0.094 0.000 0.911 465 S CB 1.519 64.788 63.200 0.115 0.000 1.276 465 S HN 1.310 nan 8.310 nan 0.000 0.565 466 G N -0.088 108.802 108.800 0.149 0.000 2.706 466 G HA2 0.414 4.302 3.960 -0.121 0.000 0.307 466 G HA3 0.414 4.302 3.960 -0.121 0.000 0.307 466 G C -0.147 174.345 174.900 -0.679 0.000 1.307 466 G CA 0.185 45.284 45.100 -0.001 0.000 0.790 466 G HN 0.567 nan 8.290 nan 0.000 0.503 467 S N -1.147 113.862 115.700 -1.152 0.000 2.593 467 S HA 0.271 4.668 4.470 -0.121 0.000 0.217 467 S C 0.868 174.731 174.600 -1.228 0.000 0.966 467 S CA 1.281 58.456 58.200 -1.707 0.000 0.914 467 S CB -0.448 61.977 63.200 -1.292 0.000 0.776 467 S HN 0.465 nan 8.310 nan 0.000 0.523 468 F N -1.746 118.014 119.950 -0.316 0.000 1.964 468 F HA 0.585 5.038 4.527 -0.123 0.000 0.248 468 F C 1.502 177.245 175.800 -0.095 0.000 1.051 468 F CA -0.142 57.759 58.000 -0.165 0.000 1.221 468 F CB -0.560 38.397 39.000 -0.072 0.000 1.497 468 F HN 0.040 nan 8.300 nan 0.000 0.653 469 G N 0.339 109.327 108.800 0.314 0.000 3.088 469 G HA2 0.476 4.363 3.960 -0.121 0.000 0.197 469 G HA3 0.476 4.363 3.960 -0.121 0.000 0.197 469 G C -0.810 174.195 174.900 0.175 0.000 1.611 469 G CA 0.288 45.504 45.100 0.194 0.000 0.771 469 G HN 0.265 nan 8.290 nan 0.000 0.789 470 T N -0.287 114.397 114.554 0.216 0.000 2.895 470 T HA 0.584 4.861 4.350 -0.121 0.000 0.283 470 T C -0.355 174.413 174.700 0.113 0.000 1.014 470 T CA -0.570 61.598 62.100 0.113 0.000 1.037 470 T CB 1.738 70.677 68.868 0.119 0.000 1.006 470 T HN 0.973 nan 8.240 nan 0.000 0.468 471 V N 0.886 120.768 119.914 -0.054 0.000 2.328 471 V HA 0.552 4.599 4.120 -0.121 0.000 0.278 471 V C -1.379 174.609 176.094 -0.177 0.000 1.021 471 V CA -1.156 61.154 62.300 0.017 0.000 0.838 471 V CB -0.679 31.195 31.823 0.086 0.000 0.999 471 V HN 0.832 nan 8.190 nan 0.000 0.447 472 Y N 2.360 122.764 120.300 0.174 0.000 2.341 472 Y HA 0.542 5.019 4.550 -0.121 0.000 0.337 472 Y C 0.704 176.709 175.900 0.175 0.000 1.014 472 Y CA -0.930 57.261 58.100 0.151 0.000 1.111 472 Y CB 1.526 40.039 38.460 0.090 0.000 1.194 472 Y HN 0.701 nan 8.280 nan 0.000 0.462 473 K N 1.259 121.811 120.400 0.254 0.000 2.457 473 K HA 0.334 4.581 4.320 -0.121 0.000 0.269 473 K C 0.319 176.914 176.600 -0.008 0.000 0.969 473 K CA 0.890 57.138 56.287 -0.066 0.000 0.921 473 K CB 0.047 32.157 32.500 -0.649 0.000 0.940 473 K HN 0.978 nan 8.250 nan 0.000 0.517 474 G N 0.870 109.623 108.800 -0.078 0.000 2.619 474 G HA2 0.375 4.263 3.960 -0.121 0.000 0.305 474 G HA3 0.375 4.263 3.960 -0.121 0.000 0.305 474 G C -1.682 173.214 174.900 -0.007 0.000 1.330 474 G CA -0.623 44.476 45.100 -0.001 0.000 0.789 474 G HN 0.380 nan 8.290 nan 0.000 0.487 475 K N -0.050 120.381 120.400 0.050 0.000 2.668 475 K HA 0.281 4.528 4.320 -0.121 0.000 0.246 475 K C -2.256 174.438 176.600 0.157 0.000 0.976 475 K CA -0.340 55.983 56.287 0.059 0.000 0.902 475 K CB 2.458 34.959 32.500 0.001 0.000 1.172 475 K HN 0.551 nan 8.250 nan 0.000 0.452 476 W N 4.599 125.865 121.300 -0.057 0.000 2.740 476 W HA 0.218 4.799 4.660 -0.133 0.000 0.316 476 W C -0.132 176.361 176.519 -0.043 0.000 1.020 476 W CA -0.187 57.086 57.345 -0.119 0.000 1.278 476 W CB 0.327 29.752 29.460 -0.059 0.000 1.224 476 W HN 0.711 nan 8.180 nan 0.000 0.393 477 H N 2.777 121.626 119.070 -0.369 0.000 2.862 477 H HA -0.132 4.350 4.556 -0.124 0.000 0.290 477 H C 0.674 175.905 175.328 -0.162 0.000 1.211 477 H CA 2.059 57.880 56.048 -0.378 0.000 1.140 477 H CB -1.291 28.068 29.762 -0.671 0.000 1.341 477 H HN 1.200 nan 8.280 nan 0.000 0.392 478 G N -0.565 108.234 108.800 -0.002 0.000 2.373 478 G HA2 -0.112 3.775 3.960 -0.121 0.000 0.634 478 G HA3 -0.112 3.775 3.960 -0.121 0.000 0.634 478 G C -1.004 173.942 174.900 0.077 0.000 1.267 478 G CA -0.385 44.738 45.100 0.038 0.000 1.008 478 G HN 0.194 nan 8.290 nan 0.000 0.497 479 D N 0.430 120.880 120.400 0.084 0.000 2.443 479 D HA 0.401 4.968 4.640 -0.121 0.000 0.239 479 D C 1.117 177.553 176.300 0.226 0.000 1.136 479 D CA 1.113 55.166 54.000 0.089 0.000 0.879 479 D CB 1.612 42.446 40.800 0.057 0.000 1.195 479 D HN 1.171 nan 8.370 nan 0.000 0.443 480 V N -2.029 118.023 119.914 0.230 0.000 3.119 480 V HA 0.916 4.964 4.120 -0.121 0.000 0.311 480 V C -0.952 175.408 176.094 0.443 0.000 1.259 480 V CA -1.210 61.282 62.300 0.321 0.000 1.067 480 V CB 1.699 33.687 31.823 0.275 0.000 1.123 480 V HN 0.595 nan 8.190 nan 0.000 0.463 481 A N 0.595 123.654 122.820 0.399 0.000 2.411 481 A HA 0.794 5.041 4.320 -0.121 0.000 0.285 481 A C -0.881 176.851 177.584 0.246 0.000 1.129 481 A CA -0.521 51.770 52.037 0.423 0.000 0.736 481 A CB 1.236 20.450 19.000 0.357 0.000 1.186 481 A HN 1.331 nan 8.150 nan 0.000 0.445 482 V N 2.607 122.662 119.914 0.235 0.000 2.407 482 V HA 0.371 4.419 4.120 -0.121 0.000 0.278 482 V C 0.435 176.677 176.094 0.246 0.000 1.037 482 V CA -0.635 61.781 62.300 0.194 0.000 0.900 482 V CB 1.443 33.352 31.823 0.142 0.000 0.983 482 V HN 0.799 nan 8.190 nan 0.000 0.459 483 K N 7.160 127.713 120.400 0.256 0.000 2.257 483 K HA 0.485 4.733 4.320 -0.121 0.000 0.270 483 K C -0.360 176.477 176.600 0.395 0.000 1.098 483 K CA -0.263 56.230 56.287 0.344 0.000 0.943 483 K CB 0.536 33.257 32.500 0.369 0.000 1.316 483 K HN 0.877 nan 8.250 nan 0.000 0.447 484 M N 2.317 122.111 119.600 0.323 0.000 2.777 484 M HA 0.439 4.846 4.480 -0.121 0.000 0.307 484 M C -1.109 175.292 176.300 0.169 0.000 1.228 484 M CA -1.010 54.397 55.300 0.178 0.000 0.871 484 M CB 1.163 33.857 32.600 0.156 0.000 1.721 484 M HN 0.116 nan 8.290 nan 0.000 0.487 485 L N 1.552 122.789 121.223 0.024 0.000 2.544 485 L HA 0.541 4.809 4.340 -0.121 0.000 0.256 485 L C -0.038 176.863 176.870 0.052 0.000 1.097 485 L CA -0.136 54.718 54.840 0.022 0.000 0.812 485 L CB 1.157 43.155 42.059 -0.101 0.000 1.440 485 L HN 1.036 nan 8.230 nan 0.000 0.496 486 N N -0.117 118.608 118.700 0.041 0.000 2.666 486 N HA 0.156 4.824 4.740 -0.121 0.000 0.253 486 N C -1.183 174.335 175.510 0.014 0.000 1.621 486 N CA -0.173 52.895 53.050 0.030 0.000 0.785 486 N CB 0.812 39.336 38.487 0.062 0.000 1.332 486 N HN 0.240 nan 8.380 nan 0.000 0.514 487 V N -1.955 117.952 119.914 -0.012 0.000 2.409 487 V HA 0.419 4.466 4.120 -0.121 0.000 0.290 487 V C 1.341 177.417 176.094 -0.031 0.000 1.017 487 V CA -0.421 61.868 62.300 -0.018 0.000 0.841 487 V CB 1.180 32.988 31.823 -0.026 0.000 1.003 487 V HN 0.146 nan 8.190 nan 0.000 0.426 488 T N 3.695 118.236 114.554 -0.022 0.000 2.564 488 T HA -0.144 4.133 4.350 -0.121 0.000 0.264 488 T C 0.856 175.534 174.700 -0.038 0.000 1.100 488 T CA 2.873 64.957 62.100 -0.026 0.000 1.171 488 T CB -0.083 68.774 68.868 -0.018 0.000 0.863 488 T HN 1.487 nan 8.240 nan 0.000 0.430 489 A N 1.576 124.372 122.820 -0.039 0.000 2.359 489 A HA 0.654 4.902 4.320 -0.121 0.000 0.303 489 A C -2.751 174.799 177.584 -0.057 0.000 1.066 489 A CA -1.601 50.404 52.037 -0.053 0.000 0.730 489 A CB 1.182 20.155 19.000 -0.045 0.000 1.211 489 A HN 0.198 nan 8.150 nan 0.000 0.439 490 P HA 0.354 nan 4.420 nan 0.000 0.274 490 P C 0.530 177.793 177.300 -0.061 0.000 1.231 490 P CA -0.047 63.006 63.100 -0.078 0.000 0.790 490 P CB 0.637 32.261 31.700 -0.128 0.000 0.951 491 T N -0.741 113.788 114.554 -0.042 0.000 2.766 491 T HA 0.200 4.477 4.350 -0.121 0.000 0.295 491 T C -1.718 172.962 174.700 -0.033 0.000 1.024 491 T CA -1.299 60.783 62.100 -0.030 0.000 1.018 491 T CB -0.056 68.802 68.868 -0.015 0.000 1.002 491 T HN 0.145 nan 8.240 nan 0.000 0.532 492 P HA -0.058 nan 4.420 nan 0.000 0.218 492 P C 1.230 178.519 177.300 -0.017 0.000 1.149 492 P CA 1.128 64.213 63.100 -0.024 0.000 0.817 492 P CB -0.072 31.616 31.700 -0.019 0.000 0.785 493 Q N -1.068 118.725 119.800 -0.011 0.000 2.389 493 Q HA 0.007 4.274 4.340 -0.121 0.000 0.204 493 Q C 2.032 178.036 176.000 0.007 0.000 0.944 493 Q CA 0.743 56.544 55.803 -0.004 0.000 0.908 493 Q CB -0.779 27.956 28.738 -0.004 0.000 1.002 493 Q HN 0.279 nan 8.270 nan 0.000 0.493 494 Q N -0.164 119.637 119.800 0.002 0.000 2.432 494 Q HA 0.052 4.320 4.340 -0.121 0.000 0.205 494 Q C 0.720 176.721 176.000 0.002 0.000 0.945 494 Q CA 0.222 56.034 55.803 0.014 0.000 0.924 494 Q CB 0.307 29.043 28.738 -0.004 0.000 1.016 494 Q HN 0.296 nan 8.270 nan 0.000 0.503 495 L N 0.553 121.762 121.223 -0.022 0.000 2.612 495 L HA 0.035 4.302 4.340 -0.121 0.000 0.230 495 L C 1.185 178.072 176.870 0.029 0.000 1.140 495 L CA 1.085 55.899 54.840 -0.042 0.000 0.896 495 L CB 0.140 42.160 42.059 -0.064 0.000 1.065 495 L HN 0.122 nan 8.230 nan 0.000 0.447 496 Q N -2.090 117.739 119.800 0.048 0.000 2.342 496 Q HA 0.292 4.559 4.340 -0.121 0.000 0.261 496 Q C 2.011 178.049 176.000 0.063 0.000 0.841 496 Q CA 0.828 56.660 55.803 0.048 0.000 0.969 496 Q CB 0.418 29.163 28.738 0.012 0.000 1.136 496 Q HN 0.374 nan 8.270 nan 0.000 0.528 497 A N 0.983 123.854 122.820 0.085 0.000 1.865 497 A HA -0.215 4.033 4.320 -0.121 0.000 0.217 497 A C 1.879 179.549 177.584 0.144 0.000 1.191 497 A CA 1.457 53.552 52.037 0.097 0.000 0.623 497 A CB -0.963 18.123 19.000 0.143 0.000 0.826 497 A HN 0.321 nan 8.150 nan 0.000 0.444 498 F N 0.642 120.612 119.950 0.033 0.000 2.021 498 F HA -0.302 4.156 4.527 -0.113 0.000 0.297 498 F C 2.317 178.065 175.800 -0.087 0.000 1.152 498 F CA 2.620 60.608 58.000 -0.019 0.000 1.201 498 F CB -0.419 38.527 39.000 -0.090 0.000 0.951 498 F HN 0.166 nan 8.300 nan 0.000 0.504 499 K N -0.034 120.460 120.400 0.156 0.000 1.988 499 K HA -0.286 3.961 4.320 -0.121 0.000 0.221 499 K C 1.816 178.325 176.600 -0.152 0.000 1.053 499 K CA 2.066 58.346 56.287 -0.011 0.000 0.959 499 K CB -0.645 31.881 32.500 0.043 0.000 0.728 499 K HN 0.249 nan 8.250 nan 0.000 0.447 500 N N 1.061 119.704 118.700 -0.096 0.000 2.037 500 N HA -0.200 4.467 4.740 -0.121 0.000 0.196 500 N C 1.537 176.938 175.510 -0.181 0.000 1.034 500 N CA 1.582 54.560 53.050 -0.120 0.000 0.861 500 N CB -0.305 38.129 38.487 -0.089 0.000 1.039 500 N HN 0.285 nan 8.380 nan 0.000 0.427 501 E N -0.559 119.525 120.200 -0.193 0.000 2.401 501 E HA -0.046 4.231 4.350 -0.121 0.000 0.199 501 E C 1.292 177.661 176.600 -0.385 0.000 1.023 501 E CA 0.252 56.508 56.400 -0.239 0.000 0.859 501 E CB 0.182 29.781 29.700 -0.169 0.000 0.780 501 E HN 0.076 nan 8.360 nan 0.000 0.523 502 V N -0.742 118.889 119.914 -0.472 0.000 3.644 502 V HA 0.091 4.138 4.120 -0.121 0.000 0.267 502 V C 1.727 177.514 176.094 -0.512 0.000 1.277 502 V CA 1.019 62.926 62.300 -0.655 0.000 1.096 502 V CB 0.692 32.024 31.823 -0.818 0.000 0.828 502 V HN 0.361 nan 8.190 nan 0.000 0.446 503 G N 0.529 109.128 108.800 -0.335 0.000 2.404 503 G HA2 -0.159 3.728 3.960 -0.121 0.000 0.214 503 G HA3 -0.159 3.728 3.960 -0.121 0.000 0.214 503 G C 1.663 176.422 174.900 -0.235 0.000 1.189 503 G CA 1.374 46.342 45.100 -0.221 0.000 0.789 503 G HN 0.527 nan 8.290 nan 0.000 0.533 504 V N -0.852 118.919 119.914 -0.240 0.000 2.626 504 V HA 0.086 4.133 4.120 -0.121 0.000 0.252 504 V C 2.617 178.568 176.094 -0.238 0.000 1.067 504 V CA 1.206 63.389 62.300 -0.195 0.000 1.081 504 V CB -0.466 31.259 31.823 -0.163 0.000 0.686 504 V HN 0.284 nan 8.190 nan 0.000 0.468 505 L N 0.928 121.909 121.223 -0.404 0.000 2.109 505 L HA -0.022 4.246 4.340 -0.121 0.000 0.207 505 L C 2.958 179.529 176.870 -0.497 0.000 1.086 505 L CA 1.858 56.390 54.840 -0.514 0.000 0.760 505 L CB -0.396 41.125 42.059 -0.898 0.000 0.910 505 L HN 0.441 nan 8.230 nan 0.000 0.437 506 R N 0.269 120.436 120.500 -0.554 0.000 2.346 506 R HA -0.084 4.183 4.340 -0.121 0.000 0.199 506 R C 1.042 177.277 176.300 -0.108 0.000 1.015 506 R CA 0.705 56.640 56.100 -0.276 0.000 1.058 506 R CB -0.218 29.974 30.300 -0.180 0.000 0.921 506 R HN 0.239 nan 8.270 nan 0.000 0.475 507 K N 0.911 121.256 120.400 -0.092 0.000 2.414 507 K HA 0.071 4.318 4.320 -0.121 0.000 0.204 507 K C -0.330 176.301 176.600 0.053 0.000 1.026 507 K CA 0.170 56.447 56.287 -0.018 0.000 1.108 507 K CB 1.474 33.948 32.500 -0.044 0.000 0.855 507 K HN 0.298 nan 8.250 nan 0.000 0.517 508 T N -1.346 113.260 114.554 0.087 0.000 2.863 508 T HA 0.538 4.816 4.350 -0.121 0.000 0.285 508 T C -0.429 174.370 174.700 0.166 0.000 1.009 508 T CA -0.943 61.309 62.100 0.254 0.000 0.989 508 T CB 1.722 70.725 68.868 0.225 0.000 1.004 508 T HN 0.034 nan 8.240 nan 0.000 0.455 509 R N 1.949 122.537 120.500 0.147 0.000 3.107 509 R HA 0.243 4.510 4.340 -0.121 0.000 0.224 509 R C -1.365 174.812 176.300 -0.205 0.000 1.734 509 R CA -0.597 55.501 56.100 -0.004 0.000 1.303 509 R CB 0.501 30.834 30.300 0.054 0.000 1.570 509 R HN 0.803 nan 8.270 nan 0.000 0.606 510 H N 1.000 119.821 119.070 -0.415 0.000 2.894 510 H HA 0.155 4.627 4.556 -0.139 0.000 0.367 510 H C 0.076 175.236 175.328 -0.280 0.000 1.144 510 H CA -0.442 55.284 56.048 -0.536 0.000 1.180 510 H CB 2.748 31.906 29.762 -1.007 0.000 1.758 510 H HN 0.137 nan 8.280 nan 0.000 0.541 511 V N 4.188 123.782 119.914 -0.533 0.000 2.343 511 V HA -0.221 3.826 4.120 -0.121 0.000 0.247 511 V C 1.031 177.050 176.094 -0.126 0.000 1.051 511 V CA 2.458 64.584 62.300 -0.290 0.000 1.036 511 V CB -0.399 31.243 31.823 -0.302 0.000 0.654 511 V HN 0.722 nan 8.190 nan 0.000 0.451 512 N N -0.370 118.327 118.700 -0.004 0.000 2.461 512 N HA 0.123 4.791 4.740 -0.121 0.000 0.188 512 N C -0.059 175.516 175.510 0.108 0.000 1.134 512 N CA 0.081 53.205 53.050 0.124 0.000 0.878 512 N CB 0.181 38.787 38.487 0.198 0.000 0.972 512 N HN 0.351 nan 8.380 nan 0.000 0.456 513 I N 1.308 121.931 120.570 0.087 0.000 2.562 513 I HA 0.231 4.329 4.170 -0.121 0.000 0.301 513 I C 0.326 176.444 176.117 0.003 0.000 1.003 513 I CA -1.145 60.178 61.300 0.039 0.000 1.127 513 I CB 1.329 39.359 38.000 0.049 0.000 1.304 513 I HN -0.002 nan 8.210 nan 0.000 0.446 514 L N 4.893 126.116 121.223 0.000 0.000 2.473 514 L HA 0.286 4.553 4.340 -0.121 0.000 0.268 514 L C -0.651 176.211 176.870 -0.014 0.000 1.215 514 L CA -0.261 54.556 54.840 -0.038 0.000 0.823 514 L CB 0.613 42.634 42.059 -0.062 0.000 1.099 514 L HN 0.465 nan 8.230 nan 0.000 0.483 515 L N 4.327 125.534 121.223 -0.027 0.000 2.264 515 L HA 0.345 4.612 4.340 -0.121 0.000 0.287 515 L C -0.676 176.225 176.870 0.051 0.000 1.039 515 L CA -0.116 54.725 54.840 0.001 0.000 0.829 515 L CB 0.424 42.465 42.059 -0.030 0.000 1.211 515 L HN 0.584 nan 8.230 nan 0.000 0.427 516 F N 5.987 125.882 119.950 -0.092 0.000 2.533 516 F HA 0.141 4.581 4.527 -0.145 0.000 0.378 516 F C 0.976 176.713 175.800 -0.105 0.000 1.070 516 F CA 0.183 58.117 58.000 -0.110 0.000 1.172 516 F CB 0.653 39.550 39.000 -0.171 0.000 1.085 516 F HN 0.592 nan 8.300 nan 0.000 0.552 517 M N 4.435 123.748 119.600 -0.478 0.000 2.516 517 M HA 0.329 4.736 4.480 -0.121 0.000 0.259 517 M C 0.935 176.933 176.300 -0.503 0.000 1.146 517 M CA 0.742 55.850 55.300 -0.320 0.000 1.122 517 M CB -0.131 32.475 32.600 0.010 0.000 1.341 517 M HN 0.734 nan 8.290 nan 0.000 0.478 518 G N 0.632 108.851 108.800 -0.968 0.000 2.327 518 G HA2 0.349 4.237 3.960 -0.121 0.000 0.291 518 G HA3 0.349 4.237 3.960 -0.121 0.000 0.291 518 G C -2.359 172.444 174.900 -0.162 0.000 1.290 518 G CA -0.760 43.986 45.100 -0.590 0.000 0.857 518 G HN 0.312 nan 8.290 nan 0.000 0.520 519 Y N -1.432 118.865 120.300 -0.006 0.000 2.436 519 Y HA 0.823 5.297 4.550 -0.127 0.000 0.327 519 Y C -0.762 175.227 175.900 0.147 0.000 1.138 519 Y CA -1.197 56.989 58.100 0.143 0.000 1.042 519 Y CB 1.518 40.127 38.460 0.249 0.000 1.302 519 Y HN 0.609 nan 8.280 nan 0.000 0.439 520 S N 3.351 119.230 115.700 0.298 0.000 2.429 520 S HA 0.638 5.035 4.470 -0.121 0.000 0.302 520 S C -0.194 174.568 174.600 0.270 0.000 1.115 520 S CA -0.340 57.953 58.200 0.155 0.000 1.095 520 S CB 0.509 63.737 63.200 0.048 0.000 0.987 520 S HN 0.812 nan 8.310 nan 0.000 0.474 521 T N 1.877 116.537 114.554 0.177 0.000 2.910 521 T HA 0.889 5.167 4.350 -0.121 0.000 0.279 521 T C 0.943 175.629 174.700 -0.024 0.000 0.989 521 T CA -0.091 62.010 62.100 0.000 0.000 0.968 521 T CB 1.238 70.103 68.868 -0.005 0.000 1.135 521 T HN 0.810 nan 8.240 nan 0.000 0.562 522 K N -1.376 118.989 120.400 -0.059 0.000 5.836 522 K HA -0.064 4.183 4.320 -0.121 0.000 0.461 522 K C -1.881 174.687 176.600 -0.054 0.000 0.412 522 K CA 0.826 57.084 56.287 -0.047 0.000 1.959 522 K CB -3.342 29.138 32.500 -0.033 0.000 0.548 522 K HN 0.719 nan 8.250 nan 0.000 0.659 523 P HA 0.294 nan 4.420 nan 0.000 0.322 523 P C -0.128 177.131 177.300 -0.069 0.000 1.414 523 P CA -0.313 62.755 63.100 -0.054 0.000 0.876 523 P CB -0.418 31.254 31.700 -0.047 0.000 2.176 524 Q N -0.660 119.100 119.800 -0.065 0.000 2.616 524 Q HA 0.058 4.325 4.340 -0.121 0.000 0.269 524 Q C 0.274 176.208 176.000 -0.109 0.000 1.148 524 Q CA 0.543 56.298 55.803 -0.081 0.000 1.003 524 Q CB -0.432 28.273 28.738 -0.056 0.000 1.322 524 Q HN 0.311 nan 8.270 nan 0.000 0.518 525 L N -0.018 121.103 121.223 -0.170 0.000 2.379 525 L HA 0.712 4.980 4.340 -0.121 0.000 0.269 525 L C 0.009 176.813 176.870 -0.111 0.000 1.084 525 L CA -0.584 54.135 54.840 -0.201 0.000 0.802 525 L CB 1.299 43.101 42.059 -0.427 0.000 1.175 525 L HN 0.731 nan 8.230 nan 0.000 0.448 526 A N 3.316 126.214 122.820 0.130 0.000 2.599 526 A HA 0.815 5.062 4.320 -0.121 0.000 0.290 526 A C -1.327 176.400 177.584 0.238 0.000 1.101 526 A CA -0.476 51.636 52.037 0.125 0.000 0.674 526 A CB 1.811 20.869 19.000 0.097 0.000 1.277 526 A HN 0.582 nan 8.150 nan 0.000 0.419 527 I N 1.183 121.889 120.570 0.225 0.000 2.512 527 I HA 0.387 4.484 4.170 -0.121 0.000 0.287 527 I C -1.042 175.190 176.117 0.192 0.000 1.069 527 I CA -0.843 60.604 61.300 0.244 0.000 1.056 527 I CB 2.074 40.239 38.000 0.275 0.000 1.229 527 I HN 0.375 nan 8.210 nan 0.000 0.429 528 V N 4.762 124.758 119.914 0.136 0.000 2.394 528 V HA 0.641 4.688 4.120 -0.121 0.000 0.282 528 V C 0.360 176.480 176.094 0.043 0.000 1.031 528 V CA -0.294 62.021 62.300 0.024 0.000 0.881 528 V CB 1.288 33.009 31.823 -0.171 0.000 0.982 528 V HN 0.893 nan 8.190 nan 0.000 0.451 529 T N 1.237 115.837 114.554 0.078 0.000 2.804 529 T HA 0.510 4.787 4.350 -0.121 0.000 0.290 529 T C -0.537 174.216 174.700 0.088 0.000 1.099 529 T CA -0.982 61.155 62.100 0.062 0.000 1.011 529 T CB 1.776 70.664 68.868 0.033 0.000 1.291 529 T HN 0.730 nan 8.240 nan 0.000 0.523 530 Q N 0.851 120.674 119.800 0.039 0.000 2.315 530 Q HA 0.020 4.288 4.340 -0.121 0.000 0.289 530 Q C -0.545 175.495 176.000 0.067 0.000 1.044 530 Q CA -0.553 55.280 55.803 0.051 0.000 0.920 530 Q CB 0.628 29.336 28.738 -0.049 0.000 1.214 530 Q HN 0.724 nan 8.270 nan 0.000 0.392 531 W N 4.400 125.712 121.300 0.020 0.000 2.419 531 W HA 0.280 4.900 4.660 -0.066 0.000 0.312 531 W C -1.013 175.541 176.519 0.059 0.000 1.323 531 W CA -1.015 56.352 57.345 0.038 0.000 1.293 531 W CB 1.050 30.555 29.460 0.075 0.000 1.324 531 W HN 0.718 nan 8.180 nan 0.000 0.512 532 C N 6.092 124.898 119.300 -0.823 0.000 2.362 532 C HA 0.397 4.784 4.460 -0.121 0.000 0.363 532 C C 0.387 175.203 174.990 -0.290 0.000 1.220 532 C CA -0.240 58.549 59.018 -0.382 0.000 2.379 532 C CB 1.247 28.683 27.740 -0.507 0.000 2.351 532 C HN 0.570 nan 8.230 nan 0.000 0.582 533 E N 0.308 120.621 120.200 0.187 0.000 2.264 533 E HA 0.592 4.870 4.350 -0.121 0.000 0.260 533 E C 0.480 177.142 176.600 0.103 0.000 0.961 533 E CA 0.639 57.117 56.400 0.130 0.000 0.834 533 E CB 1.427 31.161 29.700 0.056 0.000 1.230 533 E HN 1.165 nan 8.360 nan 0.000 0.412 534 G N 1.153 109.988 108.800 0.059 0.000 2.645 534 G HA2 -0.217 3.670 3.960 -0.121 0.000 0.246 534 G HA3 -0.217 3.670 3.960 -0.121 0.000 0.246 534 G C -0.197 174.643 174.900 -0.100 0.000 1.322 534 G CA 0.079 45.183 45.100 0.007 0.000 0.898 534 G HN 0.852 nan 8.290 nan 0.000 0.573 535 S N -1.289 114.317 115.700 -0.157 0.000 2.648 535 S HA 0.823 5.221 4.470 -0.121 0.000 0.305 535 S C 0.436 174.843 174.600 -0.323 0.000 1.094 535 S CA 0.676 58.659 58.200 -0.363 0.000 0.983 535 S CB 1.710 64.535 63.200 -0.625 0.000 1.101 535 S HN 2.428 nan 8.310 nan 0.000 0.514 536 S N 0.429 115.879 115.700 -0.417 0.000 2.626 536 S HA 0.197 4.594 4.470 -0.121 0.000 0.257 536 S C 1.009 175.636 174.600 0.044 0.000 1.288 536 S CA -0.426 57.585 58.200 -0.315 0.000 0.980 536 S CB 0.162 63.220 63.200 -0.237 0.000 0.975 536 S HN 0.881 nan 8.310 nan 0.000 0.577 537 L N 1.102 122.364 121.223 0.065 0.000 2.072 537 L HA 0.092 4.360 4.340 -0.121 0.000 0.205 537 L C 2.174 179.156 176.870 0.188 0.000 1.079 537 L CA 1.812 56.731 54.840 0.133 0.000 0.752 537 L CB -1.493 40.626 42.059 0.100 0.000 0.906 537 L HN 0.883 nan 8.230 nan 0.000 0.436 538 Y N 0.181 120.516 120.300 0.060 0.000 2.062 538 Y HA -0.404 4.070 4.550 -0.126 0.000 0.276 538 Y C 2.845 178.786 175.900 0.069 0.000 1.189 538 Y CA 2.356 60.511 58.100 0.092 0.000 1.130 538 Y CB -1.068 37.460 38.460 0.112 0.000 0.959 538 Y HN 0.458 nan 8.280 nan 0.000 0.499 539 H N -0.681 118.345 119.070 -0.074 0.000 2.265 539 H HA -0.226 4.259 4.556 -0.118 0.000 0.295 539 H C 2.306 177.508 175.328 -0.211 0.000 1.084 539 H CA 2.424 58.344 56.048 -0.213 0.000 1.261 539 H CB -0.582 29.093 29.762 -0.145 0.000 1.360 539 H HN 0.524 nan 8.280 nan 0.000 0.487 540 H N -0.532 118.539 119.070 0.002 0.000 2.489 540 H HA -0.102 4.383 4.556 -0.120 0.000 0.293 540 H C 1.973 177.146 175.328 -0.258 0.000 1.066 540 H CA 0.982 56.971 56.048 -0.098 0.000 1.305 540 H CB 0.517 30.300 29.762 0.035 0.000 1.386 540 H HN 0.232 nan 8.280 nan 0.000 0.551 541 L N -1.678 119.440 121.223 -0.176 0.000 2.357 541 L HA 0.038 4.306 4.340 -0.121 0.000 0.211 541 L C 1.540 178.257 176.870 -0.256 0.000 1.075 541 L CA 1.394 56.045 54.840 -0.315 0.000 0.830 541 L CB -0.406 41.297 42.059 -0.592 0.000 0.996 541 L HN 0.287 nan 8.230 nan 0.000 0.467 542 H N -2.532 116.411 119.070 -0.212 0.000 2.824 542 H HA 0.361 4.845 4.556 -0.120 0.000 0.238 542 H C 1.462 176.557 175.328 -0.387 0.000 0.931 542 H CA 0.550 56.443 56.048 -0.259 0.000 1.090 542 H CB 0.842 30.459 29.762 -0.243 0.000 1.433 542 H HN 0.150 nan 8.280 nan 0.000 0.437 543 A N 0.378 122.924 122.820 -0.458 0.000 2.390 543 A HA 0.287 4.535 4.320 -0.121 0.000 0.232 543 A C 0.764 177.978 177.584 -0.617 0.000 1.233 543 A CA 0.225 51.936 52.037 -0.544 0.000 0.907 543 A CB 0.459 19.057 19.000 -0.670 0.000 0.967 543 A HN 0.192 nan 8.150 nan 0.000 0.512 544 S N -1.066 114.300 115.700 -0.557 0.000 2.740 544 S HA 0.377 4.774 4.470 -0.121 0.000 0.300 544 S C 0.900 175.324 174.600 -0.294 0.000 1.147 544 S CA 0.324 58.248 58.200 -0.459 0.000 0.871 544 S CB 1.099 63.999 63.200 -0.500 0.000 1.173 544 S HN 0.403 nan 8.310 nan 0.000 0.510 545 E N 0.246 120.301 120.200 -0.242 0.000 2.047 545 E HA 0.017 4.295 4.350 -0.121 0.000 0.191 545 E C 0.051 176.527 176.600 -0.207 0.000 0.987 545 E CA 1.220 57.508 56.400 -0.188 0.000 0.799 545 E CB -0.666 28.948 29.700 -0.144 0.000 0.752 545 E HN 0.453 nan 8.360 nan 0.000 0.449 546 T N 2.079 116.462 114.554 -0.285 0.000 2.747 546 T HA 0.156 4.433 4.350 -0.121 0.000 0.301 546 T C -0.269 174.202 174.700 -0.382 0.000 0.952 546 T CA -0.677 61.233 62.100 -0.316 0.000 0.983 546 T CB 1.008 69.662 68.868 -0.357 0.000 0.930 546 T HN 0.043 nan 8.240 nan 0.000 0.494 547 K N 3.821 124.098 120.400 -0.205 0.000 2.264 547 K HA 0.011 4.259 4.320 -0.121 0.000 0.262 547 K C -0.175 176.391 176.600 -0.057 0.000 1.247 547 K CA 0.361 56.578 56.287 -0.117 0.000 1.248 547 K CB -0.233 32.231 32.500 -0.059 0.000 0.825 547 K HN 0.581 nan 8.250 nan 0.000 0.468 548 F N 2.551 122.493 119.950 -0.013 0.000 2.459 548 F HA -0.024 4.430 4.527 -0.123 0.000 0.346 548 F C 1.582 177.368 175.800 -0.022 0.000 1.128 548 F CA -0.647 57.345 58.000 -0.015 0.000 1.268 548 F CB 0.643 39.629 39.000 -0.025 0.000 1.161 548 F HN 0.399 nan 8.300 nan 0.000 0.583 549 E N 2.793 123.120 120.200 0.213 0.000 2.404 549 E HA -0.069 4.209 4.350 -0.121 0.000 0.261 549 E C 0.528 177.157 176.600 0.049 0.000 1.074 549 E CA -0.344 56.109 56.400 0.088 0.000 0.917 549 E CB 0.589 30.320 29.700 0.051 0.000 0.965 549 E HN 0.595 nan 8.360 nan 0.000 0.433 550 M N 2.207 121.821 119.600 0.023 0.000 2.686 550 M HA -0.089 4.319 4.480 -0.121 0.000 0.246 550 M C 1.438 177.729 176.300 -0.015 0.000 1.096 550 M CA 1.301 56.602 55.300 0.002 0.000 1.076 550 M CB -0.298 32.300 32.600 -0.003 0.000 1.504 550 M HN 0.456 nan 8.290 nan 0.000 0.524 551 K N -1.232 119.155 120.400 -0.020 0.000 2.166 551 K HA -0.028 4.220 4.320 -0.121 0.000 0.201 551 K C 2.035 178.598 176.600 -0.061 0.000 1.052 551 K CA 0.842 57.109 56.287 -0.032 0.000 0.969 551 K CB -0.385 32.100 32.500 -0.025 0.000 0.761 551 K HN 0.216 nan 8.250 nan 0.000 0.459 552 K N 1.654 121.998 120.400 -0.092 0.000 2.009 552 K HA -0.079 4.168 4.320 -0.121 0.000 0.210 552 K C 2.084 178.572 176.600 -0.186 0.000 1.049 552 K CA 1.326 57.502 56.287 -0.185 0.000 0.929 552 K CB -0.275 32.036 32.500 -0.314 0.000 0.714 552 K HN 0.141 nan 8.250 nan 0.000 0.440 553 L N 0.851 121.993 121.223 -0.135 0.000 1.990 553 L HA -0.258 4.009 4.340 -0.121 0.000 0.213 553 L C 2.399 179.227 176.870 -0.070 0.000 1.072 553 L CA 1.090 55.873 54.840 -0.096 0.000 0.755 553 L CB -0.639 41.401 42.059 -0.032 0.000 0.889 553 L HN 0.271 nan 8.230 nan 0.000 0.432 554 I N 0.101 120.642 120.570 -0.048 0.000 2.185 554 I HA -0.359 3.739 4.170 -0.121 0.000 0.246 554 I C 2.255 178.359 176.117 -0.021 0.000 1.088 554 I CA 2.050 63.335 61.300 -0.025 0.000 1.347 554 I CB -1.199 36.790 38.000 -0.018 0.000 1.041 554 I HN 0.414 nan 8.210 nan 0.000 0.415 555 D N 0.913 121.284 120.400 -0.048 0.000 2.097 555 D HA -0.146 4.421 4.640 -0.121 0.000 0.197 555 D C 2.242 178.518 176.300 -0.041 0.000 0.984 555 D CA 1.055 55.028 54.000 -0.046 0.000 0.826 555 D CB 0.015 40.771 40.800 -0.073 0.000 0.973 555 D HN 0.340 nan 8.370 nan 0.000 0.460 556 I N 0.566 121.088 120.570 -0.081 0.000 2.264 556 I HA -0.243 3.854 4.170 -0.121 0.000 0.248 556 I C 2.495 178.623 176.117 0.019 0.000 1.111 556 I CA 1.007 62.270 61.300 -0.061 0.000 1.382 556 I CB -0.446 37.485 38.000 -0.115 0.000 1.060 556 I HN 0.057 nan 8.210 nan 0.000 0.418 557 A N 1.275 124.110 122.820 0.025 0.000 1.940 557 A HA -0.251 3.997 4.320 -0.121 0.000 0.219 557 A C 2.456 180.156 177.584 0.195 0.000 1.176 557 A CA 2.106 54.202 52.037 0.099 0.000 0.631 557 A CB -0.628 18.398 19.000 0.043 0.000 0.814 557 A HN 0.492 nan 8.150 nan 0.000 0.446 558 R N -0.540 120.026 120.500 0.110 0.000 2.055 558 R HA -0.082 4.185 4.340 -0.121 0.000 0.226 558 R C 2.214 178.568 176.300 0.089 0.000 1.135 558 R CA 1.431 57.591 56.100 0.100 0.000 0.959 558 R CB -0.534 29.798 30.300 0.053 0.000 0.854 558 R HN 0.575 nan 8.270 nan 0.000 0.431 559 Q N -0.039 119.800 119.800 0.064 0.000 2.112 559 Q HA -0.167 4.101 4.340 -0.121 0.000 0.206 559 Q C 1.942 177.989 176.000 0.078 0.000 0.987 559 Q CA 2.398 58.237 55.803 0.061 0.000 0.858 559 Q CB -0.166 28.592 28.738 0.034 0.000 0.905 559 Q HN 0.446 nan 8.270 nan 0.000 0.420 560 T N 0.616 115.238 114.554 0.115 0.000 2.812 560 T HA -0.042 4.236 4.350 -0.121 0.000 0.264 560 T C 1.900 176.645 174.700 0.075 0.000 1.042 560 T CA 1.065 63.249 62.100 0.140 0.000 1.140 560 T CB -0.174 68.853 68.868 0.264 0.000 0.870 560 T HN 0.387 nan 8.240 nan 0.000 0.445 561 A N 1.590 124.486 122.820 0.127 0.000 1.969 561 A HA -0.033 4.214 4.320 -0.121 0.000 0.218 561 A C 2.346 179.878 177.584 -0.087 0.000 1.169 561 A CA 1.116 53.133 52.037 -0.033 0.000 0.635 561 A CB -0.410 18.641 19.000 0.085 0.000 0.810 561 A HN 0.360 nan 8.150 nan 0.000 0.445 562 R N -0.748 119.742 120.500 -0.015 0.000 2.080 562 R HA -0.114 4.153 4.340 -0.121 0.000 0.236 562 R C 2.429 178.617 176.300 -0.187 0.000 1.137 562 R CA 1.469 57.560 56.100 -0.015 0.000 0.943 562 R CB -0.714 29.660 30.300 0.123 0.000 0.846 562 R HN 0.514 nan 8.270 nan 0.000 0.431 563 G N 0.308 109.010 108.800 -0.163 0.000 2.418 563 G HA2 -0.243 3.644 3.960 -0.121 0.000 0.217 563 G HA3 -0.243 3.644 3.960 -0.121 0.000 0.217 563 G C 1.321 176.012 174.900 -0.349 0.000 1.158 563 G CA 0.497 45.431 45.100 -0.277 0.000 0.771 563 G HN 0.078 nan 8.290 nan 0.000 0.545 564 M N 1.024 120.322 119.600 -0.504 0.000 2.229 564 M HA 0.011 4.418 4.480 -0.121 0.000 0.264 564 M C 1.945 177.565 176.300 -1.133 0.000 1.063 564 M CA 0.595 55.336 55.300 -0.931 0.000 1.114 564 M CB -0.770 30.901 32.600 -1.548 0.000 1.387 564 M HN 0.315 nan 8.290 nan 0.000 0.420 565 D N -1.289 118.628 120.400 -0.806 0.000 2.224 565 D HA -0.208 4.359 4.640 -0.121 0.000 0.205 565 D C 1.862 177.991 176.300 -0.285 0.000 0.965 565 D CA 0.812 54.524 54.000 -0.479 0.000 0.852 565 D CB 0.109 40.796 40.800 -0.189 0.000 0.947 565 D HN 0.418 nan 8.370 nan 0.000 0.494 566 Y N 1.261 121.318 120.300 -0.406 0.000 2.263 566 Y HA -0.048 4.437 4.550 -0.110 0.000 0.292 566 Y C 2.179 177.967 175.900 -0.188 0.000 1.130 566 Y CA 1.097 59.001 58.100 -0.326 0.000 1.179 566 Y CB -0.242 37.863 38.460 -0.592 0.000 0.998 566 Y HN -0.091 nan 8.280 nan 0.000 0.532 567 L N -0.820 120.305 121.223 -0.164 0.000 2.056 567 L HA -0.230 4.037 4.340 -0.121 0.000 0.207 567 L C 2.378 179.267 176.870 0.031 0.000 1.078 567 L CA 1.585 56.382 54.840 -0.071 0.000 0.749 567 L CB -0.860 41.237 42.059 0.062 0.000 0.901 567 L HN 0.316 nan 8.230 nan 0.000 0.433 568 H N -0.448 118.515 119.070 -0.179 0.000 2.456 568 H HA -0.087 4.396 4.556 -0.121 0.000 0.296 568 H C 2.243 177.402 175.328 -0.281 0.000 1.079 568 H CA 0.613 56.530 56.048 -0.218 0.000 1.322 568 H CB 0.224 29.752 29.762 -0.391 0.000 1.388 568 H HN 0.410 nan 8.280 nan 0.000 0.538 569 A N 1.045 123.774 122.820 -0.152 0.000 2.014 569 A HA -0.079 4.169 4.320 -0.121 0.000 0.218 569 A C 1.982 179.457 177.584 -0.181 0.000 1.163 569 A CA 0.936 52.864 52.037 -0.182 0.000 0.652 569 A CB 0.089 18.967 19.000 -0.205 0.000 0.808 569 A HN 0.133 nan 8.150 nan 0.000 0.449 570 K N -0.046 120.216 120.400 -0.230 0.000 2.387 570 K HA 0.186 4.433 4.320 -0.121 0.000 0.198 570 K C -0.205 176.363 176.600 -0.054 0.000 1.022 570 K CA 0.618 56.797 56.287 -0.180 0.000 1.128 570 K CB 0.282 32.604 32.500 -0.297 0.000 0.853 570 K HN 0.386 nan 8.250 nan 0.000 0.523 571 S N 0.695 116.418 115.700 0.039 0.000 4.035 571 S HA -0.107 4.290 4.470 -0.121 0.000 0.339 571 S C -0.170 174.511 174.600 0.135 0.000 1.040 571 S CA 0.194 58.507 58.200 0.189 0.000 0.972 571 S CB -1.754 61.508 63.200 0.103 0.000 0.855 571 S HN 0.311 nan 8.310 nan 0.000 0.496 572 I N 1.547 122.225 120.570 0.179 0.000 2.466 572 I HA 0.483 4.580 4.170 -0.121 0.000 0.289 572 I C -0.032 176.164 176.117 0.132 0.000 1.026 572 I CA -0.843 60.505 61.300 0.081 0.000 1.078 572 I CB 1.632 39.663 38.000 0.052 0.000 1.249 572 I HN 0.215 nan 8.210 nan 0.000 0.429 573 I N 4.769 125.333 120.570 -0.011 0.000 2.321 573 I HA 0.201 4.298 4.170 -0.121 0.000 0.291 573 I C 1.392 177.575 176.117 0.110 0.000 0.998 573 I CA -0.544 60.778 61.300 0.038 0.000 1.227 573 I CB 1.135 39.068 38.000 -0.112 0.000 1.368 573 I HN 0.674 nan 8.210 nan 0.000 0.466 574 H N 6.461 125.602 119.070 0.119 0.000 2.421 574 H HA -0.077 4.399 4.556 -0.133 0.000 0.298 574 H C 1.071 176.451 175.328 0.087 0.000 1.087 574 H CA 1.626 57.726 56.048 0.087 0.000 1.330 574 H CB 0.388 30.215 29.762 0.108 0.000 1.388 574 H HN 0.670 nan 8.280 nan 0.000 0.526 575 R N -0.610 120.054 120.500 0.273 0.000 3.922 575 R HA -0.219 4.049 4.340 -0.121 0.000 0.447 575 R C -0.506 176.024 176.300 0.383 0.000 1.035 575 R CA 1.355 57.644 56.100 0.314 0.000 1.289 575 R CB -1.376 28.909 30.300 -0.025 0.000 1.906 575 R HN 0.502 nan 8.270 nan 0.000 0.540 576 D N -0.955 119.691 120.400 0.410 0.000 4.082 576 D HA 0.107 4.674 4.640 -0.121 0.000 0.255 576 D C -1.172 175.348 176.300 0.367 0.000 1.427 576 D CA -0.414 53.772 54.000 0.309 0.000 0.804 576 D CB 0.170 41.054 40.800 0.140 0.000 1.364 576 D HN 0.078 nan 8.370 nan 0.000 0.809 577 L N 1.829 123.238 121.223 0.309 0.000 2.426 577 L HA 0.538 4.806 4.340 -0.121 0.000 0.271 577 L C -0.357 176.442 176.870 -0.118 0.000 1.169 577 L CA 0.706 55.539 54.840 -0.013 0.000 0.836 577 L CB 0.249 42.318 42.059 0.015 0.000 1.112 577 L HN 0.272 nan 8.230 nan 0.000 0.465 578 K N 1.141 121.370 120.400 -0.285 0.000 2.685 578 K HA 0.206 4.454 4.320 -0.121 0.000 0.290 578 K C 0.316 176.718 176.600 -0.331 0.000 1.018 578 K CA -0.049 55.780 56.287 -0.764 0.000 0.860 578 K CB 0.445 32.019 32.500 -1.544 0.000 1.498 578 K HN 0.459 nan 8.250 nan 0.000 0.390 579 S N 1.028 116.646 115.700 -0.137 0.000 2.365 579 S HA -0.291 4.106 4.470 -0.121 0.000 0.225 579 S C 1.268 175.878 174.600 0.017 0.000 1.039 579 S CA 2.144 60.399 58.200 0.091 0.000 1.033 579 S CB -0.978 62.415 63.200 0.321 0.000 0.887 579 S HN 0.697 nan 8.310 nan 0.000 0.447 580 N N 3.178 121.799 118.700 -0.131 0.000 2.104 580 N HA -0.074 4.593 4.740 -0.121 0.000 0.190 580 N C 1.300 176.802 175.510 -0.012 0.000 1.024 580 N CA 1.405 54.417 53.050 -0.063 0.000 0.853 580 N CB -0.603 37.750 38.487 -0.223 0.000 1.008 580 N HN 0.374 nan 8.380 nan 0.000 0.424 581 N N 0.222 118.884 118.700 -0.063 0.000 2.571 581 N HA 0.041 4.708 4.740 -0.121 0.000 0.189 581 N C -0.440 175.126 175.510 0.094 0.000 1.154 581 N CA 0.399 53.472 53.050 0.039 0.000 0.907 581 N CB 0.033 38.540 38.487 0.033 0.000 0.977 581 N HN 0.358 nan 8.380 nan 0.000 0.449 582 I N 1.071 121.687 120.570 0.076 0.000 2.291 582 I HA 0.132 4.229 4.170 -0.121 0.000 0.290 582 I C -0.304 175.892 176.117 0.132 0.000 1.050 582 I CA -0.573 60.788 61.300 0.102 0.000 1.245 582 I CB 0.316 38.360 38.000 0.073 0.000 1.405 582 I HN -0.199 nan 8.210 nan 0.000 0.478 583 F N 6.297 126.257 119.950 0.017 0.000 2.412 583 F HA 0.243 4.736 4.527 -0.056 0.000 0.348 583 F C 0.616 176.428 175.800 0.020 0.000 1.102 583 F CA -0.027 57.982 58.000 0.015 0.000 1.196 583 F CB 1.001 39.994 39.000 -0.012 0.000 1.144 583 F HN 0.334 nan 8.300 nan 0.000 0.541 584 L N 5.494 126.716 121.223 -0.001 0.000 3.084 584 L HA 0.146 4.413 4.340 -0.121 0.000 0.238 584 L C -0.259 176.637 176.870 0.044 0.000 1.327 584 L CA -0.626 54.209 54.840 -0.009 0.000 1.094 584 L CB -0.784 41.186 42.059 -0.147 0.000 1.477 584 L HN 0.618 nan 8.230 nan 0.000 0.514 585 H N 1.509 120.642 119.070 0.105 0.000 3.203 585 H HA -0.233 4.277 4.556 -0.076 0.000 0.288 585 H C 0.934 176.286 175.328 0.039 0.000 0.908 585 H CA 1.554 57.658 56.048 0.093 0.000 1.389 585 H CB 0.196 30.000 29.762 0.069 0.000 1.294 585 H HN 0.526 nan 8.280 nan 0.000 0.559 586 E N 3.134 122.945 120.200 -0.649 0.000 2.476 586 E HA -0.353 3.924 4.350 -0.121 0.000 0.251 586 E C -0.144 176.336 176.600 -0.200 0.000 1.130 586 E CA 0.817 56.931 56.400 -0.476 0.000 0.736 586 E CB -1.207 28.111 29.700 -0.636 0.000 1.298 586 E HN 0.973 nan 8.360 nan 0.000 0.400 587 D N -1.525 118.805 120.400 -0.117 0.000 3.070 587 D HA -0.255 4.312 4.640 -0.121 0.000 0.220 587 D C 0.377 176.604 176.300 -0.123 0.000 1.176 587 D CA 1.693 55.653 54.000 -0.067 0.000 0.924 587 D CB -1.206 39.609 40.800 0.025 0.000 1.124 587 D HN 0.741 nan 8.370 nan 0.000 0.411 588 N N -1.665 116.959 118.700 -0.126 0.000 1.938 588 N HA -0.001 4.666 4.740 -0.121 0.000 0.225 588 N C -1.021 174.440 175.510 -0.083 0.000 1.400 588 N CA 0.676 53.652 53.050 -0.124 0.000 0.772 588 N CB 0.949 39.382 38.487 -0.091 0.000 1.124 588 N HN 0.183 nan 8.380 nan 0.000 0.513 589 T N -1.936 112.605 114.554 -0.022 0.000 2.993 589 T HA 0.460 4.738 4.350 -0.121 0.000 0.312 589 T C -0.586 174.154 174.700 0.067 0.000 1.115 589 T CA -0.593 61.523 62.100 0.026 0.000 1.027 589 T CB 1.796 70.707 68.868 0.071 0.000 1.116 589 T HN -0.215 nan 8.240 nan 0.000 0.464 590 V N 3.018 122.958 119.914 0.044 0.000 2.775 590 V HA 0.531 4.578 4.120 -0.121 0.000 0.299 590 V C -0.177 175.964 176.094 0.078 0.000 1.062 590 V CA -0.333 62.004 62.300 0.062 0.000 1.063 590 V CB 1.143 32.994 31.823 0.047 0.000 0.994 590 V HN 0.831 nan 8.190 nan 0.000 0.483 591 K N 5.271 125.734 120.400 0.105 0.000 2.716 591 K HA 0.472 4.719 4.320 -0.121 0.000 0.249 591 K C -1.079 175.575 176.600 0.090 0.000 1.004 591 K CA -0.233 56.103 56.287 0.082 0.000 0.968 591 K CB 1.834 34.377 32.500 0.072 0.000 1.214 591 K HN 0.473 nan 8.250 nan 0.000 0.476 592 I N 1.248 121.851 120.570 0.055 0.000 2.474 592 I HA 0.478 4.576 4.170 -0.121 0.000 0.287 592 I C 0.874 177.048 176.117 0.094 0.000 1.048 592 I CA -0.156 61.170 61.300 0.043 0.000 1.383 592 I CB 1.404 39.378 38.000 -0.043 0.000 1.412 592 I HN 0.599 nan 8.210 nan 0.000 0.531 593 G N 3.551 112.451 108.800 0.167 0.000 2.660 593 G HA2 0.348 4.235 3.960 -0.121 0.000 0.290 593 G HA3 0.348 4.235 3.960 -0.121 0.000 0.290 593 G C -1.965 173.093 174.900 0.264 0.000 1.432 593 G CA -0.520 44.688 45.100 0.181 0.000 0.807 593 G HN 0.518 nan 8.290 nan 0.000 0.485 594 D N -1.111 119.344 120.400 0.092 0.000 2.423 594 D HA 0.612 5.179 4.640 -0.121 0.000 0.255 594 D C 0.826 177.187 176.300 0.101 0.000 1.174 594 D CA 0.025 54.035 54.000 0.017 0.000 1.008 594 D CB 0.588 41.301 40.800 -0.146 0.000 1.101 594 D HN 0.349 nan 8.370 nan 0.000 0.516 615 G N 0.744 109.565 108.800 0.035 0.000 3.532 615 G HA2 0.407 4.295 3.960 -0.121 0.000 0.272 615 G HA3 0.407 4.295 3.960 -0.121 0.000 0.272 615 G C -0.823 174.060 174.900 -0.028 0.000 3.843 615 G CA -0.334 44.746 45.100 -0.034 0.000 0.482 615 G HN 0.256 nan 8.290 nan 0.000 0.274 616 S N 0.391 116.093 115.700 0.003 0.000 2.608 616 S HA 0.455 4.853 4.470 -0.121 0.000 0.291 616 S C 1.456 176.229 174.600 0.289 0.000 1.146 616 S CA -0.541 57.755 58.200 0.159 0.000 1.043 616 S CB 1.581 64.955 63.200 0.289 0.000 1.037 616 S HN 0.800 nan 8.310 nan 0.000 0.520 617 I N 3.395 124.104 120.570 0.233 0.000 2.546 617 I HA -0.048 4.050 4.170 -0.121 0.000 0.255 617 I C 1.442 177.703 176.117 0.240 0.000 1.163 617 I CA 1.468 62.880 61.300 0.186 0.000 1.457 617 I CB -0.145 37.915 38.000 0.100 0.000 1.092 617 I HN 0.705 nan 8.210 nan 0.000 0.434 618 L N -0.585 120.816 121.223 0.297 0.000 2.187 618 L HA -0.162 4.105 4.340 -0.121 0.000 0.213 618 L C 1.518 178.434 176.870 0.077 0.000 1.100 618 L CA 1.028 55.937 54.840 0.115 0.000 0.765 618 L CB -0.841 41.050 42.059 -0.280 0.000 0.904 618 L HN 0.454 nan 8.230 nan 0.000 0.437 619 W N -0.373 121.027 121.300 0.167 0.000 3.194 619 W HA 0.306 4.899 4.660 -0.111 0.000 0.408 619 W C 0.393 177.038 176.519 0.210 0.000 1.072 619 W CA -0.599 56.882 57.345 0.226 0.000 1.953 619 W CB 0.170 29.725 29.460 0.157 0.000 1.091 619 W HN 0.075 nan 8.180 nan 0.000 0.699 620 M N 0.966 120.730 119.600 0.272 0.000 2.157 620 M HA 0.431 4.838 4.480 -0.121 0.000 0.354 620 M C 0.461 176.566 176.300 -0.326 0.000 1.170 620 M CA -0.096 55.214 55.300 0.017 0.000 1.060 620 M CB 1.175 33.776 32.600 0.001 0.000 1.615 620 M HN -0.150 nan 8.290 nan 0.000 0.460 621 A N 6.291 128.792 122.820 -0.532 0.000 2.386 621 A HA 0.392 4.639 4.320 -0.121 0.000 0.248 621 A C -1.979 175.279 177.584 -0.542 0.000 1.082 621 A CA -1.313 50.125 52.037 -0.997 0.000 0.789 621 A CB -0.306 18.350 19.000 -0.574 0.000 1.025 621 A HN 0.656 nan 8.150 nan 0.000 0.490 622 P HA -0.267 nan 4.420 nan 0.000 0.216 622 P C 1.324 178.511 177.300 -0.188 0.000 1.167 622 P CA 1.982 64.935 63.100 -0.244 0.000 0.914 622 P CB 0.033 31.636 31.700 -0.163 0.000 0.793 623 E N -0.024 120.073 120.200 -0.171 0.000 2.347 623 E HA -0.078 4.199 4.350 -0.121 0.000 0.196 623 E C 1.679 178.186 176.600 -0.156 0.000 1.008 623 E CA 0.978 57.301 56.400 -0.128 0.000 0.852 623 E CB -1.172 28.472 29.700 -0.093 0.000 0.783 623 E HN 0.101 nan 8.360 nan 0.000 0.505 624 V N 1.572 121.345 119.914 -0.236 0.000 2.307 624 V HA -0.226 3.822 4.120 -0.121 0.000 0.245 624 V C 2.646 178.643 176.094 -0.162 0.000 1.045 624 V CA 1.584 63.706 62.300 -0.297 0.000 1.024 624 V CB -0.546 31.003 31.823 -0.455 0.000 0.651 624 V HN 0.157 nan 8.190 nan 0.000 0.449 625 I N 0.831 121.314 120.570 -0.145 0.000 2.113 625 I HA -0.256 3.842 4.170 -0.121 0.000 0.238 625 I C 2.612 178.691 176.117 -0.063 0.000 1.070 625 I CA 2.115 63.360 61.300 -0.091 0.000 1.332 625 I CB -0.236 37.702 38.000 -0.104 0.000 1.044 625 I HN 0.382 nan 8.210 nan 0.000 0.402 626 R N -0.073 120.386 120.500 -0.069 0.000 2.297 626 R HA 0.256 4.524 4.340 -0.121 0.000 0.197 626 R C 1.115 177.394 176.300 -0.036 0.000 0.943 626 R CA 0.189 56.260 56.100 -0.048 0.000 1.038 626 R CB -0.424 29.846 30.300 -0.049 0.000 0.957 626 R HN 0.193 nan 8.270 nan 0.000 0.484 627 M N -1.591 117.984 119.600 -0.042 0.000 7.318 627 M HA -0.551 3.856 4.480 -0.121 0.000 0.130 627 M C 0.834 177.125 176.300 -0.016 0.000 0.480 627 M CA 2.517 57.804 55.300 -0.022 0.000 1.311 627 M CB -1.192 31.409 32.600 0.001 0.000 0.422 627 M HN 0.259 nan 8.290 nan 0.000 0.250 628 Q N -1.177 118.616 119.800 -0.010 0.000 2.070 628 Q HA -0.246 4.022 4.340 -0.121 0.000 0.177 628 Q C -0.046 175.952 176.000 -0.003 0.000 2.921 628 Q CA 2.653 58.451 55.803 -0.009 0.000 0.206 628 Q CB -1.076 27.653 28.738 -0.014 0.000 0.258 628 Q HN 0.764 nan 8.270 nan 0.000 0.373 629 D N -1.357 119.042 120.400 -0.002 0.000 2.387 629 D HA 0.513 5.080 4.640 -0.121 0.000 0.255 629 D C 0.729 177.034 176.300 0.008 0.000 1.081 629 D CA 0.511 54.512 54.000 0.001 0.000 0.994 629 D CB 1.300 42.099 40.800 -0.002 0.000 1.127 629 D HN 0.216 nan 8.370 nan 0.000 0.513 630 S N 0.335 116.039 115.700 0.006 0.000 2.563 630 S HA -0.238 4.159 4.470 -0.121 0.000 0.236 630 S C 0.475 175.089 174.600 0.025 0.000 1.085 630 S CA 1.108 59.314 58.200 0.009 0.000 1.341 630 S CB -0.476 62.724 63.200 -0.001 0.000 1.186 630 S HN 0.559 nan 8.310 nan 0.000 0.408 631 N N 1.230 119.944 118.700 0.023 0.000 2.414 631 N HA 0.247 4.914 4.740 -0.121 0.000 0.256 631 N C -1.904 173.643 175.510 0.062 0.000 1.029 631 N CA -1.385 51.701 53.050 0.060 0.000 0.948 631 N CB 1.442 39.949 38.487 0.033 0.000 1.102 631 N HN 0.367 nan 8.380 nan 0.000 0.496 632 P HA -0.050 nan 4.420 nan 0.000 0.227 632 P C -0.402 176.900 177.300 0.002 0.000 1.161 632 P CA 0.560 63.666 63.100 0.010 0.000 0.788 632 P CB 0.139 31.805 31.700 -0.055 0.000 0.822 633 Y N 2.315 122.596 120.300 -0.032 0.000 2.576 633 Y HA 0.089 4.565 4.550 -0.123 0.000 0.348 633 Y C 1.525 177.380 175.900 -0.074 0.000 1.212 633 Y CA -0.078 58.005 58.100 -0.029 0.000 1.683 633 Y CB -0.620 37.822 38.460 -0.029 0.000 1.484 633 Y HN 0.030 nan 8.280 nan 0.000 0.477 634 S N 0.479 116.201 115.700 0.038 0.000 2.707 634 S HA 0.338 4.735 4.470 -0.121 0.000 0.276 634 S C 1.049 175.643 174.600 -0.010 0.000 1.179 634 S CA -0.781 57.393 58.200 -0.044 0.000 0.992 634 S CB 0.486 63.695 63.200 0.015 0.000 1.030 634 S HN 0.532 nan 8.310 nan 0.000 0.554 635 F N 1.154 121.084 119.950 -0.034 0.000 2.087 635 F HA -0.218 4.234 4.527 -0.125 0.000 0.299 635 F C 2.948 178.837 175.800 0.150 0.000 1.100 635 F CA 1.515 59.450 58.000 -0.109 0.000 1.226 635 F CB -0.390 38.494 39.000 -0.193 0.000 0.983 635 F HN 0.491 nan 8.300 nan 0.000 0.479 636 Q N 0.066 120.050 119.800 0.307 0.000 2.173 636 Q HA -0.246 4.021 4.340 -0.121 0.000 0.208 636 Q C 2.333 178.473 176.000 0.233 0.000 0.989 636 Q CA 2.000 57.944 55.803 0.234 0.000 0.872 636 Q CB -1.210 27.616 28.738 0.146 0.000 0.909 636 Q HN 0.520 nan 8.270 nan 0.000 0.420 637 S N 0.130 115.948 115.700 0.197 0.000 2.406 637 S HA -0.094 4.304 4.470 -0.121 0.000 0.224 637 S C 1.453 176.232 174.600 0.300 0.000 1.030 637 S CA 0.829 59.130 58.200 0.168 0.000 0.958 637 S CB 0.021 63.218 63.200 -0.005 0.000 0.811 637 S HN 0.108 nan 8.310 nan 0.000 0.489 638 D N 1.370 121.989 120.400 0.365 0.000 2.149 638 D HA -0.070 4.497 4.640 -0.121 0.000 0.198 638 D C 1.953 178.584 176.300 0.552 0.000 0.990 638 D CA 1.143 55.432 54.000 0.481 0.000 0.839 638 D CB -0.440 40.736 40.800 0.626 0.000 0.948 638 D HN 0.311 nan 8.370 nan 0.000 0.460 639 V N 0.029 120.254 119.914 0.519 0.000 2.295 639 V HA -0.277 3.770 4.120 -0.121 0.000 0.246 639 V C 2.047 178.336 176.094 0.325 0.000 1.049 639 V CA 1.694 64.193 62.300 0.333 0.000 1.024 639 V CB -0.701 31.201 31.823 0.132 0.000 0.648 639 V HN 0.304 nan 8.190 nan 0.000 0.447 640 Y N 1.332 121.753 120.300 0.201 0.000 2.128 640 Y HA -0.302 4.174 4.550 -0.122 0.000 0.284 640 Y C 2.426 178.448 175.900 0.203 0.000 1.154 640 Y CA 1.941 60.131 58.100 0.151 0.000 1.149 640 Y CB -0.476 38.042 38.460 0.097 0.000 0.976 640 Y HN 0.171 nan 8.280 nan 0.000 0.505 641 A N -0.023 123.115 122.820 0.529 0.000 1.948 641 A HA -0.294 3.954 4.320 -0.121 0.000 0.220 641 A C 2.134 179.966 177.584 0.413 0.000 1.177 641 A CA 1.882 54.229 52.037 0.517 0.000 0.636 641 A CB -1.577 17.718 19.000 0.491 0.000 0.815 641 A HN 0.700 nan 8.150 nan 0.000 0.449 642 F N 1.016 121.104 119.950 0.231 0.000 2.234 642 F HA 0.068 4.519 4.527 -0.127 0.000 0.299 642 F C 2.234 178.071 175.800 0.061 0.000 1.087 642 F CA 1.033 59.146 58.000 0.189 0.000 1.340 642 F CB -0.677 38.483 39.000 0.266 0.000 1.031 642 F HN 0.195 nan 8.300 nan 0.000 0.500 643 G N 1.326 110.062 108.800 -0.106 0.000 2.459 643 G HA2 -0.257 3.631 3.960 -0.121 0.000 0.217 643 G HA3 -0.257 3.631 3.960 -0.121 0.000 0.217 643 G C 1.665 176.404 174.900 -0.268 0.000 1.183 643 G CA 1.124 46.061 45.100 -0.272 0.000 0.776 643 G HN 0.318 nan 8.290 nan 0.000 0.552 644 I N 0.932 121.336 120.570 -0.277 0.000 2.264 644 I HA -0.124 3.973 4.170 -0.121 0.000 0.248 644 I C 2.977 179.049 176.117 -0.076 0.000 1.111 644 I CA 0.671 61.812 61.300 -0.266 0.000 1.382 644 I CB -1.143 36.566 38.000 -0.485 0.000 1.060 644 I HN 0.032 nan 8.210 nan 0.000 0.418 645 V N 0.891 120.831 119.914 0.043 0.000 2.295 645 V HA -0.259 3.789 4.120 -0.121 0.000 0.246 645 V C 2.629 178.679 176.094 -0.072 0.000 1.049 645 V CA 1.442 63.806 62.300 0.106 0.000 1.024 645 V CB -0.468 31.415 31.823 0.099 0.000 0.648 645 V HN 0.327 nan 8.190 nan 0.000 0.447 646 L N -1.345 119.715 121.223 -0.271 0.000 2.079 646 L HA -0.247 4.020 4.340 -0.121 0.000 0.210 646 L C 2.472 179.269 176.870 -0.122 0.000 1.081 646 L CA 2.127 56.810 54.840 -0.262 0.000 0.752 646 L CB -0.633 41.212 42.059 -0.357 0.000 0.896 646 L HN 0.433 nan 8.230 nan 0.000 0.433 647 Y N 1.084 121.266 120.300 -0.198 0.000 2.224 647 Y HA -0.243 4.233 4.550 -0.123 0.000 0.289 647 Y C 2.439 178.281 175.900 -0.097 0.000 1.146 647 Y CA 1.575 59.576 58.100 -0.165 0.000 1.182 647 Y CB -0.080 38.241 38.460 -0.232 0.000 0.983 647 Y HN 0.196 nan 8.280 nan 0.000 0.524 648 E N -0.158 120.040 120.200 -0.005 0.000 2.333 648 E HA -0.176 4.101 4.350 -0.121 0.000 0.198 648 E C 1.902 178.465 176.600 -0.061 0.000 1.007 648 E CA 1.143 57.566 56.400 0.038 0.000 0.845 648 E CB -0.089 29.733 29.700 0.203 0.000 0.766 648 E HN 0.536 nan 8.360 nan 0.000 0.507 649 L N -0.375 120.794 121.223 -0.090 0.000 2.189 649 L HA -0.002 4.265 4.340 -0.121 0.000 0.199 649 L C 2.229 179.034 176.870 -0.108 0.000 1.074 649 L CA 0.387 55.181 54.840 -0.075 0.000 0.783 649 L CB -0.145 41.877 42.059 -0.063 0.000 0.955 649 L HN 0.145 nan 8.230 nan 0.000 0.460 650 M N -0.406 119.100 119.600 -0.156 0.000 2.558 650 M HA 0.001 4.409 4.480 -0.121 0.000 0.255 650 M C 2.110 178.287 176.300 -0.205 0.000 1.113 650 M CA 1.272 56.484 55.300 -0.147 0.000 1.097 650 M CB -1.077 31.452 32.600 -0.119 0.000 1.426 650 M HN 0.420 nan 8.290 nan 0.000 0.488 651 T N -3.100 111.251 114.554 -0.339 0.000 3.034 651 T HA 0.279 4.557 4.350 -0.121 0.000 0.248 651 T C 1.426 176.010 174.700 -0.193 0.000 1.040 651 T CA 0.891 62.785 62.100 -0.343 0.000 1.107 651 T CB -0.070 68.389 68.868 -0.681 0.000 0.932 651 T HN 0.488 nan 8.240 nan 0.000 0.474 652 G N 1.312 110.022 108.800 -0.150 0.000 2.272 652 G HA2 -0.177 3.711 3.960 -0.121 0.000 0.280 652 G HA3 -0.177 3.711 3.960 -0.121 0.000 0.280 652 G C -0.356 174.613 174.900 0.114 0.000 1.067 652 G CA 0.295 45.367 45.100 -0.047 0.000 0.902 652 G HN 0.828 nan 8.290 nan 0.000 0.500 653 Q N -1.541 118.366 119.800 0.179 0.000 2.391 653 Q HA 0.554 4.821 4.340 -0.121 0.000 0.279 653 Q C 0.033 176.093 176.000 0.100 0.000 1.028 653 Q CA -0.985 54.904 55.803 0.142 0.000 0.836 653 Q CB 1.877 30.587 28.738 -0.046 0.000 1.414 653 Q HN 0.264 nan 8.270 nan 0.000 0.397 654 L N 3.115 124.215 121.223 -0.205 0.000 2.453 654 L HA 0.407 4.674 4.340 -0.121 0.000 0.261 654 L C -1.950 174.852 176.870 -0.113 0.000 1.179 654 L CA -1.588 53.152 54.840 -0.165 0.000 0.813 654 L CB 0.277 42.181 42.059 -0.258 0.000 1.110 654 L HN 0.394 nan 8.230 nan 0.000 0.466 655 P HA 0.103 nan 4.420 nan 0.000 0.279 655 P C -1.426 175.445 177.300 -0.714 0.000 1.239 655 P CA 0.005 62.634 63.100 -0.784 0.000 0.789 655 P CB 0.590 31.357 31.700 -1.556 0.000 0.933 656 Y N -0.457 119.796 120.300 -0.078 0.000 3.503 656 Y HA -0.157 4.321 4.550 -0.120 0.000 0.222 656 Y C 0.997 176.873 175.900 -0.039 0.000 1.817 656 Y CA 0.085 58.145 58.100 -0.067 0.000 1.697 656 Y CB -3.242 35.169 38.460 -0.082 0.000 1.651 656 Y HN 0.316 nan 8.280 nan 0.000 0.556 657 S N -0.886 114.855 115.700 0.069 0.000 2.660 657 S HA 0.046 4.443 4.470 -0.121 0.000 0.223 657 S C 1.328 175.952 174.600 0.040 0.000 0.963 657 S CA 0.634 58.855 58.200 0.035 0.000 0.932 657 S CB 0.051 63.259 63.200 0.013 0.000 0.775 657 S HN 0.678 nan 8.310 nan 0.000 0.531 658 N N 0.520 119.256 118.700 0.060 0.000 2.239 658 N HA 0.188 4.855 4.740 -0.121 0.000 0.208 658 N C -0.548 174.982 175.510 0.033 0.000 1.200 658 N CA 0.097 53.171 53.050 0.040 0.000 0.895 658 N CB 0.711 39.220 38.487 0.037 0.000 1.085 658 N HN 0.281 nan 8.380 nan 0.000 0.500 659 I N 3.233 123.833 120.570 0.050 0.000 2.395 659 I HA 0.129 4.226 4.170 -0.121 0.000 0.282 659 I C 0.379 176.515 176.117 0.031 0.000 1.107 659 I CA -0.127 61.184 61.300 0.018 0.000 1.210 659 I CB 0.127 38.108 38.000 -0.031 0.000 1.456 659 I HN 0.055 nan 8.210 nan 0.000 0.504 660 N N 3.250 121.964 118.700 0.023 0.000 2.422 660 N HA -0.042 4.625 4.740 -0.121 0.000 0.181 660 N C 0.721 176.241 175.510 0.017 0.000 1.080 660 N CA 0.059 53.124 53.050 0.026 0.000 0.893 660 N CB -0.040 38.460 38.487 0.021 0.000 0.973 660 N HN 0.460 nan 8.380 nan 0.000 0.456 661 N N 1.217 119.920 118.700 0.005 0.000 2.513 661 N HA 0.002 4.670 4.740 -0.121 0.000 0.268 661 N C 0.829 176.335 175.510 -0.006 0.000 1.180 661 N CA -0.233 52.816 53.050 -0.001 0.000 0.948 661 N CB 0.853 39.334 38.487 -0.010 0.000 1.083 661 N HN 0.213 nan 8.380 nan 0.000 0.455 662 R N 3.083 123.583 120.500 -0.000 0.000 2.093 662 R HA -0.062 4.205 4.340 -0.121 0.000 0.224 662 R C 0.439 176.728 176.300 -0.017 0.000 1.101 662 R CA 1.106 57.206 56.100 0.000 0.000 0.979 662 R CB 0.085 30.393 30.300 0.014 0.000 0.877 662 R HN 0.661 nan 8.270 nan 0.000 0.441 663 D N 0.479 120.868 120.400 -0.019 0.000 2.347 663 D HA -0.067 4.501 4.640 -0.121 0.000 0.215 663 D C 1.447 177.721 176.300 -0.043 0.000 0.976 663 D CA 0.711 54.696 54.000 -0.025 0.000 0.884 663 D CB 0.338 41.128 40.800 -0.017 0.000 0.915 663 D HN 0.454 nan 8.370 nan 0.000 0.526 664 Q N -0.118 119.650 119.800 -0.053 0.000 2.212 664 Q HA 0.044 4.312 4.340 -0.121 0.000 0.199 664 Q C 2.246 178.173 176.000 -0.122 0.000 0.950 664 Q CA 0.438 56.197 55.803 -0.074 0.000 0.863 664 Q CB 0.399 29.096 28.738 -0.067 0.000 0.944 664 Q HN 0.285 nan 8.270 nan 0.000 0.465 665 I N 0.488 120.973 120.570 -0.142 0.000 2.252 665 I HA -0.261 3.836 4.170 -0.121 0.000 0.245 665 I C 1.873 177.881 176.117 -0.181 0.000 1.102 665 I CA 1.185 62.342 61.300 -0.238 0.000 1.385 665 I CB -0.140 37.729 38.000 -0.219 0.000 1.064 665 I HN 0.144 nan 8.210 nan 0.000 0.414 666 I N 0.497 121.002 120.570 -0.108 0.000 2.493 666 I HA -0.237 3.861 4.170 -0.121 0.000 0.254 666 I C 2.450 178.517 176.117 -0.084 0.000 1.160 666 I CA 1.135 62.386 61.300 -0.082 0.000 1.445 666 I CB -0.278 37.694 38.000 -0.048 0.000 1.086 666 I HN 0.249 nan 8.210 nan 0.000 0.433 667 E N 1.186 121.336 120.200 -0.084 0.000 2.014 667 E HA -0.144 4.134 4.350 -0.121 0.000 0.190 667 E C 2.126 178.673 176.600 -0.088 0.000 0.980 667 E CA 1.409 57.765 56.400 -0.073 0.000 0.807 667 E CB -0.259 29.404 29.700 -0.061 0.000 0.770 667 E HN 0.211 nan 8.360 nan 0.000 0.451 668 M N -0.172 119.362 119.600 -0.110 0.000 2.084 668 M HA -0.180 4.228 4.480 -0.121 0.000 0.259 668 M C 2.251 178.476 176.300 -0.125 0.000 1.072 668 M CA 1.872 57.102 55.300 -0.117 0.000 1.107 668 M CB -0.474 32.039 32.600 -0.146 0.000 1.299 668 M HN 0.085 nan 8.290 nan 0.000 0.413 669 V N 0.144 119.953 119.914 -0.175 0.000 2.278 669 V HA -0.291 3.756 4.120 -0.121 0.000 0.251 669 V C 2.453 178.478 176.094 -0.115 0.000 1.062 669 V CA 2.239 64.449 62.300 -0.150 0.000 1.038 669 V CB -1.974 29.742 31.823 -0.178 0.000 0.646 669 V HN 0.731 nan 8.190 nan 0.000 0.447 670 G N -0.715 108.018 108.800 -0.112 0.000 2.446 670 G HA2 -0.303 3.584 3.960 -0.121 0.000 0.217 670 G HA3 -0.303 3.584 3.960 -0.121 0.000 0.217 670 G C 1.669 176.524 174.900 -0.075 0.000 1.168 670 G CA 0.805 45.849 45.100 -0.094 0.000 0.771 670 G HN 0.454 nan 8.290 nan 0.000 0.551 671 R N 0.564 121.024 120.500 -0.067 0.000 2.319 671 R HA 0.230 4.497 4.340 -0.121 0.000 0.204 671 R C 1.073 177.347 176.300 -0.044 0.000 0.954 671 R CA 0.514 56.584 56.100 -0.051 0.000 1.066 671 R CB -0.447 29.824 30.300 -0.048 0.000 0.991 671 R HN 0.346 nan 8.270 nan 0.000 0.486 672 G N 0.529 109.300 108.800 -0.048 0.000 2.387 672 G HA2 -0.255 3.633 3.960 -0.121 0.000 0.270 672 G HA3 -0.255 3.633 3.960 -0.121 0.000 0.270 672 G C 0.003 174.883 174.900 -0.034 0.000 0.957 672 G CA 0.402 45.481 45.100 -0.035 0.000 1.352 672 G HN 0.464 nan 8.290 nan 0.000 0.457 673 S N 0.767 116.441 115.700 -0.042 0.000 4.193 673 S HA 0.296 4.694 4.470 -0.121 0.000 0.211 673 S C 0.821 175.395 174.600 -0.045 0.000 1.162 673 S CA -0.164 58.010 58.200 -0.043 0.000 1.039 673 S CB 0.412 63.581 63.200 -0.053 0.000 1.371 673 S HN 0.580 nan 8.310 nan 0.000 0.550 674 L N 2.741 123.919 121.223 -0.075 0.000 2.395 674 L HA 0.646 4.914 4.340 -0.121 0.000 0.269 674 L C -0.200 176.666 176.870 -0.007 0.000 1.133 674 L CA -0.006 54.788 54.840 -0.075 0.000 0.812 674 L CB 1.565 43.497 42.059 -0.212 0.000 1.125 674 L HN 0.446 nan 8.230 nan 0.000 0.452 675 S N 4.327 120.056 115.700 0.047 0.000 2.549 675 S HA 0.672 5.070 4.470 -0.121 0.000 0.280 675 S C -2.669 171.969 174.600 0.063 0.000 1.109 675 S CA -1.301 56.943 58.200 0.072 0.000 0.905 675 S CB 1.984 65.198 63.200 0.024 0.000 1.081 675 S HN 0.337 nan 8.310 nan 0.000 0.477 676 P HA 0.198 nan 4.420 nan 0.000 0.269 676 P C -1.039 176.112 177.300 -0.247 0.000 1.209 676 P CA -0.156 62.701 63.100 -0.405 0.000 0.776 676 P CB 0.262 31.361 31.700 -1.000 0.000 0.876 677 D N 2.349 122.662 120.400 -0.145 0.000 2.455 677 D HA 0.018 4.586 4.640 -0.121 0.000 0.234 677 D C 0.823 177.214 176.300 0.152 0.000 1.224 677 D CA 0.147 54.170 54.000 0.039 0.000 0.999 677 D CB -0.268 40.578 40.800 0.076 0.000 1.072 677 D HN 0.275 nan 8.370 nan 0.000 0.514 678 L N 2.261 123.541 121.223 0.094 0.000 2.633 678 L HA -0.086 4.182 4.340 -0.121 0.000 0.235 678 L C 2.269 179.185 176.870 0.075 0.000 1.163 678 L CA 0.386 55.300 54.840 0.123 0.000 0.859 678 L CB -0.266 41.826 42.059 0.055 0.000 0.973 678 L HN 0.282 nan 8.230 nan 0.000 0.451 679 S N -0.281 115.454 115.700 0.058 0.000 2.470 679 S HA -0.088 4.309 4.470 -0.121 0.000 0.225 679 S C 1.869 176.483 174.600 0.024 0.000 1.006 679 S CA 0.358 58.577 58.200 0.031 0.000 0.934 679 S CB 0.049 63.263 63.200 0.022 0.000 0.778 679 S HN 0.357 nan 8.310 nan 0.000 0.517 680 K N 1.319 121.746 120.400 0.044 0.000 2.281 680 K HA 0.006 4.254 4.320 -0.121 0.000 0.203 680 K C 0.484 177.047 176.600 -0.062 0.000 1.046 680 K CA 0.781 57.069 56.287 0.003 0.000 0.938 680 K CB -0.660 31.859 32.500 0.031 0.000 0.737 680 K HN 0.487 nan 8.250 nan 0.000 0.458 681 V N 2.183 122.061 119.914 -0.059 0.000 2.843 681 V HA -0.098 3.949 4.120 -0.121 0.000 0.305 681 V C 0.776 176.831 176.094 -0.065 0.000 1.120 681 V CA -0.258 61.987 62.300 -0.092 0.000 1.254 681 V CB -0.042 31.750 31.823 -0.052 0.000 0.901 681 V HN 0.223 nan 8.190 nan 0.000 0.503 682 R N 2.777 123.233 120.500 -0.073 0.000 2.740 682 R HA -0.021 4.247 4.340 -0.121 0.000 0.263 682 R C 1.780 178.060 176.300 -0.033 0.000 0.997 682 R CA 0.795 56.865 56.100 -0.050 0.000 1.108 682 R CB 0.255 30.527 30.300 -0.047 0.000 0.969 682 R HN 1.073 nan 8.270 nan 0.000 0.431 683 S N 1.325 117.009 115.700 -0.025 0.000 2.527 683 S HA -0.077 4.321 4.470 -0.121 0.000 0.222 683 S C 1.065 175.656 174.600 -0.016 0.000 0.985 683 S CA 0.775 58.964 58.200 -0.018 0.000 0.921 683 S CB 0.068 63.259 63.200 -0.015 0.000 0.772 683 S HN 0.669 nan 8.310 nan 0.000 0.529 684 N N 1.292 119.982 118.700 -0.017 0.000 2.368 684 N HA 0.030 4.697 4.740 -0.121 0.000 0.176 684 N C 0.999 176.500 175.510 -0.016 0.000 1.021 684 N CA 0.537 53.579 53.050 -0.014 0.000 0.888 684 N CB -1.757 36.724 38.487 -0.010 0.000 0.995 684 N HN 0.471 nan 8.380 nan 0.000 0.437 685 C N 3.641 122.928 119.300 -0.023 0.000 2.298 685 C HA 0.101 4.488 4.460 -0.121 0.000 0.395 685 C C -2.054 172.924 174.990 -0.019 0.000 1.526 685 C CA -1.358 57.644 59.018 -0.026 0.000 1.458 685 C CB -0.867 26.850 27.740 -0.038 0.000 2.506 685 C HN 0.332 nan 8.230 nan 0.000 0.604 686 P HA 0.194 nan 4.420 nan 0.000 0.272 686 P C 0.291 177.584 177.300 -0.011 0.000 1.230 686 P CA -0.035 63.059 63.100 -0.011 0.000 0.788 686 P CB 0.490 32.185 31.700 -0.009 0.000 0.949 687 K N 0.971 121.366 120.400 -0.008 0.000 2.211 687 K HA -0.090 4.157 4.320 -0.121 0.000 0.203 687 K C 2.019 178.616 176.600 -0.006 0.000 1.050 687 K CA 1.007 57.289 56.287 -0.007 0.000 0.945 687 K CB -0.102 32.395 32.500 -0.005 0.000 0.732 687 K HN 0.307 nan 8.250 nan 0.000 0.451 688 R N 0.530 121.027 120.500 -0.005 0.000 2.112 688 R HA -0.200 4.067 4.340 -0.121 0.000 0.242 688 R C 2.318 178.616 176.300 -0.004 0.000 1.137 688 R CA 2.061 58.159 56.100 -0.003 0.000 0.944 688 R CB -0.236 30.064 30.300 -0.001 0.000 0.857 688 R HN 0.123 nan 8.270 nan 0.000 0.435 689 M N 0.914 120.510 119.600 -0.006 0.000 2.117 689 M HA -0.161 4.246 4.480 -0.121 0.000 0.262 689 M C 1.911 178.200 176.300 -0.017 0.000 1.065 689 M CA 1.749 57.043 55.300 -0.011 0.000 1.114 689 M CB -0.132 32.457 32.600 -0.019 0.000 1.361 689 M HN -0.104 nan 8.290 nan 0.000 0.408 690 K N -0.928 119.463 120.400 -0.015 0.000 2.160 690 K HA -0.193 4.054 4.320 -0.121 0.000 0.206 690 K C 2.249 178.844 176.600 -0.010 0.000 1.047 690 K CA 1.250 57.530 56.287 -0.011 0.000 0.930 690 K CB -0.028 32.468 32.500 -0.007 0.000 0.720 690 K HN 0.278 nan 8.250 nan 0.000 0.450 691 R N 0.017 120.512 120.500 -0.009 0.000 2.128 691 R HA 0.002 4.269 4.340 -0.121 0.000 0.211 691 R C 2.223 178.516 176.300 -0.010 0.000 1.067 691 R CA 0.360 56.456 56.100 -0.008 0.000 1.010 691 R CB -0.222 30.075 30.300 -0.005 0.000 0.922 691 R HN 0.152 nan 8.270 nan 0.000 0.457 692 L N 1.091 122.309 121.223 -0.009 0.000 2.079 692 L HA -0.135 4.132 4.340 -0.121 0.000 0.210 692 L C 2.299 179.158 176.870 -0.020 0.000 1.081 692 L CA 1.616 56.450 54.840 -0.009 0.000 0.752 692 L CB -0.284 41.779 42.059 0.005 0.000 0.896 692 L HN 0.151 nan 8.230 nan 0.000 0.433 693 M N -1.737 117.845 119.600 -0.031 0.000 2.123 693 M HA -0.130 4.277 4.480 -0.121 0.000 0.263 693 M C 2.187 178.446 176.300 -0.067 0.000 1.069 693 M CA 1.739 57.004 55.300 -0.058 0.000 1.133 693 M CB -0.142 32.430 32.600 -0.046 0.000 1.356 693 M HN 0.351 nan 8.290 nan 0.000 0.415 694 A N 0.033 122.827 122.820 -0.044 0.000 1.972 694 A HA -0.167 4.080 4.320 -0.121 0.000 0.219 694 A C 1.877 179.443 177.584 -0.029 0.000 1.169 694 A CA 1.534 53.547 52.037 -0.041 0.000 0.635 694 A CB -0.716 18.271 19.000 -0.022 0.000 0.810 694 A HN 0.560 nan 8.150 nan 0.000 0.446 695 E N -0.578 119.609 120.200 -0.023 0.000 2.153 695 E HA -0.167 4.110 4.350 -0.121 0.000 0.194 695 E C 2.011 178.603 176.600 -0.013 0.000 0.988 695 E CA 1.300 57.692 56.400 -0.013 0.000 0.811 695 E CB -0.337 29.355 29.700 -0.014 0.000 0.746 695 E HN 0.684 nan 8.360 nan 0.000 0.466 696 C N 0.128 119.409 119.300 -0.032 0.000 2.446 696 C HA 0.012 4.400 4.460 -0.121 0.000 0.279 696 C C 2.321 177.281 174.990 -0.049 0.000 1.366 696 C CA 0.177 59.177 59.018 -0.030 0.000 1.763 696 C CB -0.712 27.013 27.740 -0.026 0.000 1.929 696 C HN 0.296 nan 8.230 nan 0.000 0.509 697 L N 0.090 121.254 121.223 -0.099 0.000 2.628 697 L HA 0.117 4.384 4.340 -0.121 0.000 0.229 697 L C 0.657 177.593 176.870 0.110 0.000 1.137 697 L CA 0.136 54.902 54.840 -0.124 0.000 0.909 697 L CB -0.469 41.456 42.059 -0.223 0.000 1.137 697 L HN 0.135 nan 8.230 nan 0.000 0.470 698 K N 1.316 121.770 120.400 0.089 0.000 2.511 698 K HA -0.084 4.163 4.320 -0.121 0.000 0.280 698 K C 0.947 177.623 176.600 0.127 0.000 1.008 698 K CA 0.296 56.635 56.287 0.087 0.000 1.050 698 K CB 1.045 33.579 32.500 0.056 0.000 0.889 698 K HN -0.052 nan 8.250 nan 0.000 0.484 699 K N 2.169 122.623 120.400 0.089 0.000 2.103 699 K HA -0.118 4.130 4.320 -0.121 0.000 0.207 699 K C 0.336 176.956 176.600 0.032 0.000 1.048 699 K CA 1.529 57.849 56.287 0.056 0.000 0.930 699 K CB 0.177 32.694 32.500 0.028 0.000 0.716 699 K HN 0.373 nan 8.250 nan 0.000 0.444 700 K N 0.811 121.232 120.400 0.034 0.000 2.218 700 K HA 0.138 4.385 4.320 -0.121 0.000 0.276 700 K C 0.791 177.414 176.600 0.038 0.000 1.022 700 K CA -0.148 56.154 56.287 0.025 0.000 0.946 700 K CB 1.108 33.620 32.500 0.020 0.000 1.000 700 K HN 0.080 nan 8.250 nan 0.000 0.468 701 R N 1.098 121.617 120.500 0.032 0.000 2.075 701 R HA -0.082 4.185 4.340 -0.121 0.000 0.226 701 R C 0.865 177.196 176.300 0.051 0.000 1.114 701 R CA 1.025 57.153 56.100 0.046 0.000 0.972 701 R CB -0.068 30.253 30.300 0.035 0.000 0.869 701 R HN 0.554 nan 8.270 nan 0.000 0.437 702 D N 1.165 121.588 120.400 0.039 0.000 2.309 702 D HA -0.121 4.447 4.640 -0.121 0.000 0.212 702 D C 0.981 177.301 176.300 0.032 0.000 0.968 702 D CA 1.084 55.106 54.000 0.036 0.000 0.882 702 D CB -0.024 40.792 40.800 0.026 0.000 0.918 702 D HN 0.379 nan 8.370 nan 0.000 0.503 703 E N -0.282 119.938 120.200 0.033 0.000 2.479 703 E HA 0.091 4.368 4.350 -0.121 0.000 0.193 703 E C 0.118 176.736 176.600 0.030 0.000 1.049 703 E CA -0.046 56.370 56.400 0.028 0.000 0.870 703 E CB 0.470 30.185 29.700 0.025 0.000 0.944 703 E HN 0.140 nan 8.360 nan 0.000 0.492 704 R N 1.835 122.360 120.500 0.042 0.000 2.346 704 R HA 0.288 4.555 4.340 -0.121 0.000 0.311 704 R C -2.349 173.964 176.300 0.021 0.000 0.983 704 R CA -1.914 54.209 56.100 0.038 0.000 0.880 704 R CB 0.807 31.153 30.300 0.076 0.000 1.100 704 R HN -0.038 nan 8.270 nan 0.000 0.453 705 P HA 0.128 nan 4.420 nan 0.000 0.276 705 P C -0.460 176.804 177.300 -0.059 0.000 1.252 705 P CA -0.377 62.701 63.100 -0.037 0.000 0.802 705 P CB 0.983 32.643 31.700 -0.067 0.000 1.035 706 S N -0.390 115.286 115.700 -0.041 0.000 2.686 706 S HA 0.303 4.701 4.470 -0.121 0.000 0.270 706 S C 0.966 175.507 174.600 -0.100 0.000 1.194 706 S CA -0.396 57.796 58.200 -0.014 0.000 0.990 706 S CB -0.039 63.172 63.200 0.018 0.000 1.029 706 S HN 0.336 nan 8.310 nan 0.000 0.560 707 F N 1.597 121.482 119.950 -0.109 0.000 2.456 707 F HA 0.148 4.609 4.527 -0.111 0.000 0.298 707 F C -1.073 174.632 175.800 -0.157 0.000 1.104 707 F CA 0.246 58.122 58.000 -0.207 0.000 1.435 707 F CB -1.027 37.747 39.000 -0.378 0.000 1.078 707 F HN 0.463 nan 8.300 nan 0.000 0.546 708 P HA -0.165 nan 4.420 nan 0.000 0.216 708 P C 1.758 179.052 177.300 -0.010 0.000 1.150 708 P CA 1.233 64.338 63.100 0.008 0.000 0.837 708 P CB 0.017 31.714 31.700 -0.006 0.000 0.786 709 R N -0.495 119.986 120.500 -0.031 0.000 2.119 709 R HA 0.069 4.337 4.340 -0.121 0.000 0.222 709 R C 2.141 178.410 176.300 -0.051 0.000 1.088 709 R CA 0.803 56.881 56.100 -0.037 0.000 0.984 709 R CB -0.961 29.315 30.300 -0.039 0.000 0.884 709 R HN 0.241 nan 8.270 nan 0.000 0.447 710 I N 0.747 121.252 120.570 -0.110 0.000 2.090 710 I HA -0.336 3.761 4.170 -0.121 0.000 0.236 710 I C 2.383 178.485 176.117 -0.025 0.000 1.064 710 I CA 0.971 62.200 61.300 -0.119 0.000 1.324 710 I CB -0.452 37.323 38.000 -0.375 0.000 1.044 710 I HN 0.098 nan 8.210 nan 0.000 0.399 711 L N 1.442 122.663 121.223 -0.004 0.000 1.990 711 L HA -0.246 4.022 4.340 -0.121 0.000 0.213 711 L C 2.607 179.493 176.870 0.026 0.000 1.072 711 L CA 2.303 57.164 54.840 0.036 0.000 0.755 711 L CB -1.062 41.022 42.059 0.042 0.000 0.889 711 L HN 0.273 nan 8.230 nan 0.000 0.432 712 A N -0.942 121.885 122.820 0.013 0.000 1.940 712 A HA -0.291 3.956 4.320 -0.121 0.000 0.221 712 A C 2.214 179.805 177.584 0.012 0.000 1.190 712 A CA 2.206 54.249 52.037 0.011 0.000 0.647 712 A CB -0.716 18.286 19.000 0.003 0.000 0.821 712 A HN 0.649 nan 8.150 nan 0.000 0.457 713 E N -0.504 119.702 120.200 0.011 0.000 2.015 713 E HA -0.132 4.145 4.350 -0.121 0.000 0.191 713 E C 2.106 178.720 176.600 0.024 0.000 0.991 713 E CA 1.152 57.560 56.400 0.014 0.000 0.802 713 E CB -0.405 29.301 29.700 0.011 0.000 0.759 713 E HN 0.696 nan 8.360 nan 0.000 0.447 714 I N 1.171 121.765 120.570 0.040 0.000 2.074 714 I HA -0.344 3.754 4.170 -0.121 0.000 0.238 714 I C 2.526 178.664 176.117 0.035 0.000 1.037 714 I CA 1.603 62.934 61.300 0.051 0.000 1.301 714 I CB -0.359 37.696 38.000 0.093 0.000 1.016 714 I HN 0.117 nan 8.210 nan 0.000 0.400 715 E N 0.413 120.634 120.200 0.034 0.000 2.236 715 E HA -0.286 3.992 4.350 -0.121 0.000 0.205 715 E C 2.051 178.661 176.600 0.016 0.000 1.028 715 E CA 1.501 57.916 56.400 0.024 0.000 0.827 715 E CB 0.016 29.731 29.700 0.024 0.000 0.735 715 E HN 0.341 nan 8.360 nan 0.000 0.470 716 E N -0.266 119.943 120.200 0.014 0.000 2.028 716 E HA -0.116 4.161 4.350 -0.121 0.000 0.190 716 E C 2.221 178.826 176.600 0.007 0.000 0.984 716 E CA 0.644 57.050 56.400 0.009 0.000 0.800 716 E CB -0.220 29.484 29.700 0.008 0.000 0.758 716 E HN 0.335 nan 8.360 nan 0.000 0.448 717 L N 0.480 121.709 121.223 0.009 0.000 1.997 717 L HA -0.259 4.009 4.340 -0.121 0.000 0.216 717 L C 2.600 179.472 176.870 0.002 0.000 1.074 717 L CA 1.739 56.582 54.840 0.005 0.000 0.763 717 L CB -0.864 41.199 42.059 0.006 0.000 0.890 717 L HN 0.091 nan 8.230 nan 0.000 0.434 718 A N 0.360 123.182 122.820 0.004 0.000 1.972 718 A HA -0.205 4.043 4.320 -0.121 0.000 0.219 718 A C 2.368 179.951 177.584 -0.002 0.000 1.169 718 A CA 1.730 53.766 52.037 -0.001 0.000 0.635 718 A CB -0.504 18.496 19.000 0.000 0.000 0.810 718 A HN 0.552 nan 8.150 nan 0.000 0.446 719 R N -0.313 120.188 120.500 0.001 0.000 2.334 719 R HA 0.171 4.439 4.340 -0.121 0.000 0.216 719 R C 1.416 177.716 176.300 0.001 0.000 0.905 719 R CA 0.919 57.020 56.100 0.000 0.000 1.064 719 R CB -0.081 30.220 30.300 0.002 0.000 1.046 719 R HN 0.654 nan 8.270 nan 0.000 0.508 720 E N 0.552 120.753 120.200 0.001 0.000 2.033 720 E HA -0.008 4.269 4.350 -0.121 0.000 0.197 720 E C -0.339 176.260 176.600 -0.001 0.000 0.955 720 E CA -0.134 56.266 56.400 0.000 0.000 0.855 720 E CB 0.115 29.815 29.700 0.001 0.000 0.841 720 E HN 0.133 nan 8.360 nan 0.000 0.476 721 L N 1.715 122.937 121.223 -0.002 0.000 2.385 721 L HA 0.284 4.551 4.340 -0.121 0.000 0.281 721 L C -0.238 176.630 176.870 -0.004 0.000 1.106 721 L CA 0.680 55.518 54.840 -0.003 0.000 0.856 721 L CB 0.301 42.358 42.059 -0.004 0.000 1.186 721 L HN 0.403 nan 8.230 nan 0.000 0.453 722 S N 0.000 115.697 115.700 -0.004 0.000 2.498 722 S HA 0.000 4.397 4.470 -0.121 0.000 0.327 722 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 722 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 722 S HN 0.000 nan 8.310 nan 0.000 0.517