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 2ibg_1_A DATA FIRST_RESID 464 DATA SEQUENCE STYPPTPPNV TRLSDESVML RWMVPRNDGL PIVIFKVQYR MVGKRKNWQT DATA SEQUENCE TNDNIPYGKP KWNSELGKSF TASVTDLKPQ HTYRFRILAV YSNNDNKESN DATA SEQUENCE TSAKFYLQPG AALDPMPVPE LLEIEEYSET AVVLHWSLAS DADEHLITGY DATA SEQUENCE YAYYRPSSSA GEYFKATIEG AHARSFKIAP LETATMYEFK LQSFSAASAS DATA SEQUENCE EFSALKQGRT QRPK 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 464 S HA 0.000 nan 4.470 nan 0.000 0.327 464 S C 0.000 174.499 174.600 -0.168 0.000 1.055 464 S CA 0.000 58.133 58.200 -0.111 0.000 1.107 464 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 465 T N -0.055 114.314 114.554 -0.308 0.000 2.949 465 T HA 0.623 4.973 4.350 -0.000 0.000 0.300 465 T C -1.606 172.935 174.700 -0.265 0.000 0.988 465 T CA -0.408 61.374 62.100 -0.530 0.000 0.993 465 T CB 0.471 68.555 68.868 -1.307 0.000 0.984 465 T HN 0.579 nan 8.240 nan 0.000 0.442 466 Y N 4.358 124.655 120.300 -0.006 0.000 2.327 466 Y HA 0.481 5.031 4.550 -0.000 0.000 0.336 466 Y C -1.872 174.200 175.900 0.286 0.000 1.035 466 Y CA -2.007 56.177 58.100 0.141 0.000 1.165 466 Y CB 1.337 39.899 38.460 0.171 0.000 1.181 466 Y HN 0.525 nan 8.280 nan 0.000 0.494 467 P HA 0.176 nan 4.420 nan 0.000 0.276 467 P C -2.678 174.828 177.300 0.343 0.000 1.244 467 P CA -1.722 61.567 63.100 0.314 0.000 0.801 467 P CB 0.483 32.289 31.700 0.177 0.000 1.006 468 P HA 0.046 nan 4.420 nan 0.000 0.272 468 P C 0.158 177.602 177.300 0.240 0.000 1.230 468 P CA 0.141 63.450 63.100 0.347 0.000 0.788 468 P CB -0.126 31.720 31.700 0.244 0.000 0.949 469 T N -1.285 113.431 114.554 0.269 0.000 2.813 469 T HA 0.311 4.661 4.350 -0.000 0.000 0.297 469 T C -2.359 172.437 174.700 0.161 0.000 1.036 469 T CA -1.677 60.544 62.100 0.202 0.000 1.044 469 T CB -0.724 68.267 68.868 0.205 0.000 0.993 469 T HN 0.214 nan 8.240 nan 0.000 0.535 470 P HA 0.264 nan 4.420 nan 0.000 0.271 470 P C -2.361 175.015 177.300 0.127 0.000 1.216 470 P CA -1.447 61.715 63.100 0.104 0.000 0.771 470 P CB -0.453 31.315 31.700 0.113 0.000 0.864 471 P HA 0.083 nan 4.420 nan 0.000 0.275 471 P C -0.617 176.747 177.300 0.106 0.000 1.228 471 P CA 0.042 63.220 63.100 0.130 0.000 0.786 471 P CB 0.788 32.513 31.700 0.042 0.000 0.927 472 N N 0.781 119.536 118.700 0.093 0.000 2.473 472 N HA 0.340 5.080 4.740 -0.000 0.000 0.291 472 N C -0.738 174.738 175.510 -0.056 0.000 1.083 472 N CA -0.478 52.603 53.050 0.052 0.000 0.951 472 N CB 1.718 40.250 38.487 0.074 0.000 1.164 472 N HN 0.157 nan 8.380 nan 0.000 0.480 473 V N 0.895 120.743 119.914 -0.109 0.000 2.495 473 V HA 0.474 4.594 4.120 -0.000 0.000 0.298 473 V C 0.406 176.363 176.094 -0.229 0.000 1.031 473 V CA -0.728 61.344 62.300 -0.381 0.000 0.871 473 V CB 1.560 32.910 31.823 -0.788 0.000 0.988 473 V HN 0.816 nan 8.190 nan 0.000 0.432 474 T N 1.730 116.145 114.554 -0.233 0.000 2.908 474 T HA 0.627 4.977 4.350 -0.000 0.000 0.290 474 T C -0.440 174.232 174.700 -0.046 0.000 1.034 474 T CA -0.875 61.220 62.100 -0.009 0.000 1.010 474 T CB 1.916 70.851 68.868 0.113 0.000 1.068 474 T HN 0.693 nan 8.240 nan 0.000 0.481 475 R N 2.292 122.916 120.500 0.207 0.000 2.340 475 R HA 0.456 4.796 4.340 -0.000 0.000 0.300 475 R C 0.232 176.596 176.300 0.106 0.000 1.069 475 R CA -0.570 55.650 56.100 0.200 0.000 0.984 475 R CB 0.380 30.873 30.300 0.321 0.000 1.003 475 R HN 0.825 nan 8.270 nan 0.000 0.459 476 L N 2.075 123.322 121.223 0.041 0.000 2.388 476 L HA 0.178 4.518 4.340 -0.000 0.000 0.209 476 L C 0.491 177.369 176.870 0.015 0.000 1.061 476 L CA 0.330 55.186 54.840 0.028 0.000 0.834 476 L CB 0.307 42.365 42.059 -0.002 0.000 1.029 476 L HN 0.814 nan 8.230 nan 0.000 0.473 477 S N -3.116 112.596 115.700 0.020 0.000 2.661 477 S HA 0.196 4.666 4.470 -0.000 0.000 0.268 477 S C -0.320 174.297 174.600 0.028 0.000 1.162 477 S CA -0.680 57.529 58.200 0.015 0.000 0.817 477 S CB 0.994 64.198 63.200 0.006 0.000 1.141 477 S HN -0.076 nan 8.310 nan 0.000 0.477 478 D N 0.859 121.273 120.400 0.023 0.000 2.265 478 D HA 0.044 4.684 4.640 -0.000 0.000 0.208 478 D C 0.686 177.004 176.300 0.030 0.000 0.977 478 D CA 1.489 55.503 54.000 0.024 0.000 0.871 478 D CB -0.053 40.760 40.800 0.021 0.000 0.925 478 D HN 0.672 nan 8.370 nan 0.000 0.485 479 E N -1.145 119.067 120.200 0.020 0.000 2.714 479 E HA 0.193 4.543 4.350 -0.000 0.000 0.219 479 E C -0.397 176.183 176.600 -0.034 0.000 0.979 479 E CA -0.263 56.141 56.400 0.007 0.000 1.092 479 E CB 0.974 30.681 29.700 0.013 0.000 1.049 479 E HN 0.086 nan 8.360 nan 0.000 0.487 480 S N -0.813 114.868 115.700 -0.032 0.000 2.565 480 S HA 0.772 5.242 4.470 -0.000 0.000 0.269 480 S C -0.689 173.851 174.600 -0.099 0.000 1.153 480 S CA -0.703 57.449 58.200 -0.080 0.000 0.835 480 S CB 1.572 64.744 63.200 -0.046 0.000 1.122 480 S HN 0.276 nan 8.310 nan 0.000 0.462 481 V N -1.297 118.491 119.914 -0.210 0.000 3.159 481 V HA 0.926 5.046 4.120 -0.000 0.000 0.308 481 V C -1.054 174.815 176.094 -0.374 0.000 1.190 481 V CA -0.975 61.132 62.300 -0.322 0.000 1.037 481 V CB 1.820 33.284 31.823 -0.597 0.000 1.060 481 V HN 1.063 nan 8.190 nan 0.000 0.437 482 M N 2.687 122.036 119.600 -0.419 0.000 2.364 482 M HA 0.725 5.205 4.480 -0.000 0.000 0.334 482 M C -1.276 174.760 176.300 -0.441 0.000 1.107 482 M CA -0.530 54.475 55.300 -0.492 0.000 0.988 482 M CB 1.347 33.462 32.600 -0.809 0.000 1.673 482 M HN 0.751 nan 8.290 nan 0.000 0.441 483 L N 4.298 125.328 121.223 -0.322 0.000 2.334 483 L HA 0.705 5.045 4.340 -0.000 0.000 0.276 483 L C -0.675 176.211 176.870 0.027 0.000 1.014 483 L CA -1.029 53.720 54.840 -0.153 0.000 0.815 483 L CB 1.820 43.833 42.059 -0.077 0.000 1.268 483 L HN 0.642 nan 8.230 nan 0.000 0.428 484 R N 1.763 122.320 120.500 0.096 0.000 2.575 484 R HA 0.621 4.961 4.340 -0.000 0.000 0.293 484 R C -1.508 174.942 176.300 0.251 0.000 0.983 484 R CA -0.470 55.655 56.100 0.043 0.000 0.887 484 R CB 1.742 32.020 30.300 -0.037 0.000 1.184 484 R HN 0.636 nan 8.270 nan 0.000 0.445 485 W N 1.289 122.563 121.300 -0.044 0.000 3.018 485 W HA 0.733 5.393 4.660 -0.000 0.000 0.352 485 W C -1.527 175.029 176.519 0.062 0.000 1.230 485 W CA -1.106 56.232 57.345 -0.011 0.000 1.162 485 W CB 1.337 30.753 29.460 -0.072 0.000 1.483 485 W HN 0.260 nan 8.180 nan 0.000 0.584 486 M N 1.829 121.611 119.600 0.303 0.000 2.591 486 M HA 0.571 5.051 4.480 -0.000 0.000 0.306 486 M C -1.431 175.150 176.300 0.468 0.000 1.190 486 M CA -1.225 54.235 55.300 0.266 0.000 0.889 486 M CB 2.541 35.249 32.600 0.180 0.000 1.728 486 M HN 0.315 nan 8.290 nan 0.000 0.458 487 V N 3.314 123.556 119.914 0.547 0.000 2.384 487 V HA 0.395 4.515 4.120 -0.000 0.000 0.287 487 V C -2.367 173.985 176.094 0.431 0.000 1.020 487 V CA -1.736 60.924 62.300 0.599 0.000 0.850 487 V CB 1.318 33.660 31.823 0.865 0.000 0.987 487 V HN 0.637 nan 8.190 nan 0.000 0.436 488 P HA 0.209 nan 4.420 nan 0.000 0.271 488 P C -0.134 177.020 177.300 -0.244 0.000 1.216 488 P CA -0.395 62.714 63.100 0.015 0.000 0.776 488 P CB 0.451 32.170 31.700 0.032 0.000 0.881 489 R N 2.809 122.913 120.500 -0.660 0.000 2.494 489 R HA 0.067 4.407 4.340 -0.000 0.000 0.291 489 R C 0.430 176.350 176.300 -0.633 0.000 0.953 489 R CA 1.059 56.440 56.100 -1.198 0.000 1.098 489 R CB -0.715 28.991 30.300 -0.990 0.000 0.911 489 R HN 0.707 nan 8.270 nan 0.000 0.407 490 N N -0.268 118.183 118.700 -0.415 0.000 2.745 490 N HA 0.028 4.768 4.740 -0.000 0.000 0.256 490 N C -1.137 174.388 175.510 0.025 0.000 1.268 490 N CA -0.889 51.957 53.050 -0.340 0.000 0.887 490 N CB 1.185 39.216 38.487 -0.760 0.000 1.575 490 N HN 0.349 nan 8.380 nan 0.000 0.496 491 D N -0.161 120.233 120.400 -0.010 0.000 2.336 491 D HA 0.207 4.847 4.640 -0.000 0.000 0.228 491 D C 0.683 177.062 176.300 0.132 0.000 1.120 491 D CA -0.274 53.786 54.000 0.100 0.000 0.839 491 D CB -0.477 40.365 40.800 0.070 0.000 0.932 491 D HN 0.670 nan 8.370 nan 0.000 0.509 492 G N 0.258 109.172 108.800 0.190 0.000 2.525 492 G HA2 0.351 4.311 3.960 -0.000 0.000 0.276 492 G HA3 0.351 4.311 3.960 -0.000 0.000 0.276 492 G C 0.184 175.162 174.900 0.130 0.000 1.388 492 G CA -0.774 44.452 45.100 0.210 0.000 1.050 492 G HN 0.235 nan 8.290 nan 0.000 0.520 493 L N 1.344 122.608 121.223 0.069 0.000 2.456 493 L HA 0.159 4.499 4.340 -0.000 0.000 0.272 493 L C -1.678 175.269 176.870 0.128 0.000 1.189 493 L CA -1.225 53.654 54.840 0.065 0.000 0.846 493 L CB 0.691 42.766 42.059 0.027 0.000 1.111 493 L HN 0.275 nan 8.230 nan 0.000 0.475 494 P HA 0.107 nan 4.420 nan 0.000 0.267 494 P C -0.560 176.652 177.300 -0.147 0.000 1.200 494 P CA 0.135 63.147 63.100 -0.147 0.000 0.772 494 P CB 0.535 32.125 31.700 -0.182 0.000 0.855 495 I N 1.826 122.119 120.570 -0.461 0.000 2.385 495 I HA 0.090 4.260 4.170 -0.000 0.000 0.294 495 I C 1.443 177.256 176.117 -0.507 0.000 0.988 495 I CA -0.354 60.600 61.300 -0.576 0.000 1.265 495 I CB 1.554 39.135 38.000 -0.698 0.000 1.388 495 I HN 0.123 nan 8.210 nan 0.000 0.480 496 V N 6.358 126.044 119.914 -0.381 0.000 2.436 496 V HA 0.159 4.279 4.120 -0.000 0.000 0.240 496 V C 0.405 176.380 176.094 -0.199 0.000 1.040 496 V CA 0.932 63.100 62.300 -0.219 0.000 1.052 496 V CB 0.138 31.869 31.823 -0.153 0.000 0.707 496 V HN 0.691 nan 8.190 nan 0.000 0.469 497 I N -4.355 116.029 120.570 -0.310 0.000 3.191 497 I HA 0.615 4.785 4.170 -0.000 0.000 0.313 497 I C -1.492 174.339 176.117 -0.478 0.000 1.193 497 I CA -0.939 60.203 61.300 -0.264 0.000 0.968 497 I CB 2.349 40.292 38.000 -0.094 0.000 1.262 497 I HN -0.086 nan 8.210 nan 0.000 0.456 498 F N 1.425 121.320 119.950 -0.091 0.000 2.522 498 F HA 0.655 5.182 4.527 -0.000 0.000 0.324 498 F C 0.006 175.724 175.800 -0.137 0.000 1.077 498 F CA -0.674 57.237 58.000 -0.148 0.000 0.944 498 F CB 1.782 40.703 39.000 -0.131 0.000 1.175 498 F HN 0.230 nan 8.300 nan 0.000 0.468 499 K N 1.606 122.012 120.400 0.010 0.000 2.208 499 K HA 0.728 5.048 4.320 -0.000 0.000 0.247 499 K C -1.201 175.330 176.600 -0.116 0.000 0.953 499 K CA -0.840 55.420 56.287 -0.044 0.000 0.837 499 K CB 2.661 35.120 32.500 -0.068 0.000 1.131 499 K HN 0.352 nan 8.250 nan 0.000 0.431 500 V N 2.399 122.264 119.914 -0.082 0.000 2.459 500 V HA 0.332 4.452 4.120 -0.000 0.000 0.295 500 V C -0.324 175.777 176.094 0.010 0.000 1.029 500 V CA -0.792 61.456 62.300 -0.087 0.000 0.874 500 V CB 1.588 33.386 31.823 -0.041 0.000 0.985 500 V HN 0.597 nan 8.190 nan 0.000 0.438 501 Q N 3.431 123.243 119.800 0.020 0.000 2.365 501 Q HA 0.662 5.002 4.340 -0.000 0.000 0.269 501 Q C -1.655 174.595 176.000 0.415 0.000 1.061 501 Q CA -0.737 55.126 55.803 0.101 0.000 0.816 501 Q CB 3.078 31.732 28.738 -0.140 0.000 1.325 501 Q HN 0.843 nan 8.270 nan 0.000 0.446 502 Y N -1.220 119.293 120.300 0.356 0.000 2.553 502 Y HA 0.784 5.334 4.550 -0.000 0.000 0.347 502 Y C -1.184 174.747 175.900 0.053 0.000 1.019 502 Y CA -1.367 56.827 58.100 0.157 0.000 1.032 502 Y CB 1.419 39.782 38.460 -0.163 0.000 1.284 502 Y HN 0.631 nan 8.280 nan 0.000 0.466 503 R N 2.708 123.118 120.500 -0.151 0.000 2.651 503 R HA 0.609 4.949 4.340 -0.000 0.000 0.278 503 R C -1.495 174.720 176.300 -0.142 0.000 1.010 503 R CA -0.985 54.916 56.100 -0.332 0.000 0.896 503 R CB 1.845 31.551 30.300 -0.990 0.000 1.211 503 R HN 0.801 nan 8.270 nan 0.000 0.456 504 M N 2.339 121.881 119.600 -0.097 0.000 2.239 504 M HA 0.125 4.605 4.480 -0.000 0.000 0.348 504 M C -0.377 175.778 176.300 -0.241 0.000 1.239 504 M CA -0.353 54.801 55.300 -0.245 0.000 1.114 504 M CB 1.416 33.862 32.600 -0.257 0.000 1.641 504 M HN 0.417 nan 8.290 nan 0.000 0.453 505 V N 3.728 123.512 119.914 -0.216 0.000 2.408 505 V HA 0.662 4.782 4.120 -0.000 0.000 0.267 505 V C 0.762 176.790 176.094 -0.111 0.000 1.047 505 V CA 0.573 62.786 62.300 -0.144 0.000 0.937 505 V CB 0.169 31.940 31.823 -0.087 0.000 0.999 505 V HN 1.180 nan 8.190 nan 0.000 0.472 506 G N 5.200 113.940 108.800 -0.100 0.000 2.249 506 G HA2 0.006 3.966 3.960 -0.000 0.000 0.089 506 G HA3 0.006 3.966 3.960 -0.000 0.000 0.089 506 G C -0.766 174.090 174.900 -0.074 0.000 1.206 506 G CA -0.678 44.379 45.100 -0.072 0.000 1.190 506 G HN 0.469 nan 8.290 nan 0.000 0.454 507 K N 1.591 121.950 120.400 -0.067 0.000 2.201 507 K HA 0.515 4.835 4.320 -0.000 0.000 0.278 507 K C 0.936 177.496 176.600 -0.066 0.000 1.027 507 K CA -0.543 55.711 56.287 -0.055 0.000 0.909 507 K CB 0.856 33.333 32.500 -0.039 0.000 1.062 507 K HN 0.632 nan 8.250 nan 0.000 0.465 508 R N 1.475 121.940 120.500 -0.058 0.000 3.863 508 R HA -0.167 4.173 4.340 -0.000 0.000 0.313 508 R C -0.496 175.759 176.300 -0.075 0.000 1.202 508 R CA 0.829 56.896 56.100 -0.056 0.000 0.852 508 R CB -0.547 29.727 30.300 -0.044 0.000 1.292 508 R HN 0.424 nan 8.270 nan 0.000 0.519 509 K N 1.659 121.997 120.400 -0.104 0.000 2.227 509 K HA 0.290 4.610 4.320 -0.000 0.000 0.280 509 K C 0.364 176.851 176.600 -0.188 0.000 1.041 509 K CA -0.391 55.808 56.287 -0.146 0.000 0.905 509 K CB 0.786 33.178 32.500 -0.179 0.000 1.068 509 K HN 0.089 nan 8.250 nan 0.000 0.470 510 N N 1.300 119.898 118.700 -0.170 0.000 2.432 510 N HA 0.309 5.049 4.740 -0.000 0.000 0.292 510 N C -0.480 174.908 175.510 -0.204 0.000 1.193 510 N CA -0.545 52.414 53.050 -0.152 0.000 0.878 510 N CB 0.622 39.077 38.487 -0.054 0.000 1.252 510 N HN 0.314 nan 8.380 nan 0.000 0.520 511 W N 0.996 122.233 121.300 -0.104 0.000 2.251 511 W HA 0.130 4.790 4.660 -0.000 0.000 0.327 511 W C 0.581 176.966 176.519 -0.224 0.000 1.361 511 W CA -0.273 56.980 57.345 -0.153 0.000 1.234 511 W CB 0.526 29.918 29.460 -0.113 0.000 1.212 511 W HN 0.031 nan 8.180 nan 0.000 0.557 512 Q N 2.514 122.241 119.800 -0.122 0.000 2.256 512 Q HA 0.380 4.720 4.340 -0.000 0.000 0.257 512 Q C -0.374 175.463 176.000 -0.271 0.000 0.936 512 Q CA -0.393 55.196 55.803 -0.358 0.000 0.903 512 Q CB 1.707 29.901 28.738 -0.907 0.000 1.263 512 Q HN 0.327 nan 8.270 nan 0.000 0.440 513 T N 1.623 116.092 114.554 -0.142 0.000 2.794 513 T HA 0.377 4.727 4.350 -0.000 0.000 0.280 513 T C 0.399 175.092 174.700 -0.012 0.000 0.987 513 T CA -0.637 61.425 62.100 -0.063 0.000 0.993 513 T CB 1.122 69.962 68.868 -0.047 0.000 0.939 513 T HN 0.642 nan 8.240 nan 0.000 0.449 514 T N 0.590 115.176 114.554 0.054 0.000 2.849 514 T HA 0.220 4.570 4.350 -0.000 0.000 0.284 514 T C 1.115 175.838 174.700 0.040 0.000 1.004 514 T CA -0.573 61.581 62.100 0.091 0.000 1.021 514 T CB 0.441 69.389 68.868 0.134 0.000 1.013 514 T HN 0.509 nan 8.240 nan 0.000 0.527 515 N N 0.370 119.092 118.700 0.037 0.000 2.459 515 N HA -0.008 4.732 4.740 -0.000 0.000 0.181 515 N C -0.358 175.157 175.510 0.009 0.000 1.046 515 N CA 0.300 53.359 53.050 0.015 0.000 0.904 515 N CB 0.027 38.521 38.487 0.011 0.000 0.964 515 N HN 0.627 nan 8.380 nan 0.000 0.444 516 D N 1.078 121.487 120.400 0.016 0.000 2.345 516 D HA 0.085 4.725 4.640 -0.000 0.000 0.247 516 D C -0.356 175.958 176.300 0.023 0.000 1.108 516 D CA 0.286 54.294 54.000 0.013 0.000 0.894 516 D CB 0.548 41.359 40.800 0.019 0.000 1.203 516 D HN 0.053 nan 8.370 nan 0.000 0.430 517 N N 1.868 120.584 118.700 0.026 0.000 2.511 517 N HA 0.269 5.009 4.740 -0.000 0.000 0.249 517 N C -0.355 175.206 175.510 0.085 0.000 0.971 517 N CA -0.404 52.669 53.050 0.038 0.000 0.938 517 N CB 1.225 39.722 38.487 0.016 0.000 1.131 517 N HN 0.266 nan 8.380 nan 0.000 0.505 518 I N 4.019 124.674 120.570 0.143 0.000 2.379 518 I HA 0.160 4.330 4.170 -0.000 0.000 0.290 518 I C -1.816 174.446 176.117 0.243 0.000 1.063 518 I CA -1.529 59.912 61.300 0.235 0.000 1.351 518 I CB 0.716 38.916 38.000 0.332 0.000 1.410 518 I HN 0.185 nan 8.210 nan 0.000 0.505 519 P HA -0.018 nan 4.420 nan 0.000 0.278 519 P C 0.180 177.629 177.300 0.248 0.000 1.238 519 P CA -0.141 63.075 63.100 0.193 0.000 0.794 519 P CB 0.762 32.585 31.700 0.205 0.000 0.955 520 Y N 3.213 123.547 120.300 0.056 0.000 2.224 520 Y HA -0.015 4.535 4.550 -0.000 0.000 0.289 520 Y C 1.561 177.651 175.900 0.316 0.000 1.146 520 Y CA 2.351 60.544 58.100 0.156 0.000 1.182 520 Y CB -0.653 37.781 38.460 -0.044 0.000 0.983 520 Y HN 0.788 nan 8.280 nan 0.000 0.524 521 G N 0.757 109.704 108.800 0.245 0.000 2.741 521 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.222 521 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.222 521 G C -0.755 174.211 174.900 0.111 0.000 1.364 521 G CA -0.081 45.079 45.100 0.101 0.000 0.866 521 G HN 0.405 nan 8.290 nan 0.000 0.555 522 K N 0.854 121.263 120.400 0.016 0.000 2.352 522 K HA 0.675 4.995 4.320 -0.000 0.000 0.240 522 K C -1.935 174.633 176.600 -0.054 0.000 1.017 522 K CA -1.399 54.891 56.287 0.005 0.000 0.851 522 K CB 2.298 34.798 32.500 0.000 0.000 1.261 522 K HN 0.508 nan 8.250 nan 0.000 0.451 523 P HA 0.024 nan 4.420 nan 0.000 0.282 523 P C -0.007 177.274 177.300 -0.032 0.000 1.286 523 P CA -0.114 62.967 63.100 -0.031 0.000 0.777 523 P CB 0.660 32.347 31.700 -0.021 0.000 1.184 524 K N -0.658 119.670 120.400 -0.120 0.000 2.057 524 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 524 K C -0.051 176.282 176.600 -0.444 0.000 1.049 524 K CA 1.420 57.486 56.287 -0.370 0.000 0.931 524 K CB -0.187 31.872 32.500 -0.735 0.000 0.714 524 K HN 0.463 nan 8.250 nan 0.000 0.440 525 W N 0.222 121.593 121.300 0.118 0.000 2.915 525 W HA 0.255 4.915 4.660 -0.000 0.000 0.337 525 W C -0.115 176.394 176.519 -0.016 0.000 1.102 525 W CA -1.135 56.247 57.345 0.062 0.000 1.224 525 W CB 1.108 30.602 29.460 0.057 0.000 1.416 525 W HN 0.014 nan 8.180 nan 0.000 0.503 526 N N 0.500 119.303 118.700 0.171 0.000 2.282 526 N HA 0.187 4.927 4.740 -0.000 0.000 0.240 526 N C -0.577 174.958 175.510 0.042 0.000 1.182 526 N CA -0.148 52.926 53.050 0.040 0.000 0.874 526 N CB 0.437 38.875 38.487 -0.081 0.000 1.126 526 N HN 0.313 nan 8.380 nan 0.000 0.516 527 S N -1.599 114.150 115.700 0.082 0.000 2.636 527 S HA 0.323 4.793 4.470 -0.000 0.000 0.268 527 S C -0.145 174.463 174.600 0.014 0.000 1.159 527 S CA -0.644 57.576 58.200 0.033 0.000 0.815 527 S CB 1.049 64.253 63.200 0.007 0.000 1.130 527 S HN -0.158 nan 8.310 nan 0.000 0.471 528 E N 0.240 120.429 120.200 -0.018 0.000 2.516 528 E HA 0.176 4.526 4.350 -0.000 0.000 0.199 528 E C 1.051 177.583 176.600 -0.114 0.000 1.069 528 E CA 0.498 56.863 56.400 -0.057 0.000 0.876 528 E CB -0.481 29.195 29.700 -0.040 0.000 0.843 528 E HN 0.599 nan 8.360 nan 0.000 0.530 529 L N -1.911 119.251 121.223 -0.103 0.000 2.642 529 L HA 0.304 4.644 4.340 -0.000 0.000 0.233 529 L C 1.209 177.974 176.870 -0.175 0.000 1.077 529 L CA 0.394 55.160 54.840 -0.122 0.000 0.879 529 L CB 0.727 42.754 42.059 -0.054 0.000 1.151 529 L HN 0.122 nan 8.230 nan 0.000 0.495 530 G N -0.366 108.352 108.800 -0.137 0.000 2.441 530 G HA2 0.111 4.071 3.960 -0.000 0.000 0.222 530 G HA3 0.111 4.071 3.960 -0.000 0.000 0.222 530 G C -1.748 173.338 174.900 0.310 0.000 1.254 530 G CA -0.673 44.414 45.100 -0.022 0.000 0.959 530 G HN -0.145 nan 8.290 nan 0.000 0.474 531 K N 0.319 120.956 120.400 0.395 0.000 2.482 531 K HA 0.635 4.955 4.320 -0.000 0.000 0.251 531 K C -0.200 176.348 176.600 -0.088 0.000 0.936 531 K CA -0.206 56.157 56.287 0.128 0.000 0.791 531 K CB 1.785 34.358 32.500 0.122 0.000 1.213 531 K HN 0.952 nan 8.250 nan 0.000 0.428 532 S N 2.571 118.062 115.700 -0.349 0.000 2.608 532 S HA 0.693 5.163 4.470 -0.000 0.000 0.291 532 S C -0.601 173.453 174.600 -0.909 0.000 1.146 532 S CA -0.572 57.383 58.200 -0.408 0.000 1.043 532 S CB 0.616 63.672 63.200 -0.240 0.000 1.037 532 S HN 0.372 nan 8.310 nan 0.000 0.520 533 F N -0.370 119.099 119.950 -0.802 0.000 2.613 533 F HA 0.618 5.145 4.527 -0.000 0.000 0.314 533 F C 0.091 175.240 175.800 -1.085 0.000 1.075 533 F CA -0.560 56.794 58.000 -1.076 0.000 0.945 533 F CB 2.735 40.657 39.000 -1.798 0.000 1.310 533 F HN 0.604 nan 8.300 nan 0.000 0.467 534 T N 1.497 115.708 114.554 -0.571 0.000 2.881 534 T HA 0.851 5.201 4.350 -0.000 0.000 0.290 534 T C -1.190 173.342 174.700 -0.281 0.000 1.000 534 T CA -0.759 61.091 62.100 -0.416 0.000 0.978 534 T CB 1.723 70.425 68.868 -0.277 0.000 0.997 534 T HN 0.840 nan 8.240 nan 0.000 0.443 535 A N 2.041 124.776 122.820 -0.142 0.000 2.594 535 A HA 0.864 5.184 4.320 -0.000 0.000 0.295 535 A C -0.324 177.177 177.584 -0.139 0.000 1.071 535 A CA -0.942 51.068 52.037 -0.045 0.000 0.685 535 A CB 1.358 20.502 19.000 0.239 0.000 1.285 535 A HN 0.918 nan 8.150 nan 0.000 0.405 536 S N -0.178 115.427 115.700 -0.158 0.000 2.651 536 S HA 0.813 5.283 4.470 -0.000 0.000 0.291 536 S C -0.587 173.937 174.600 -0.127 0.000 1.141 536 S CA -0.665 57.424 58.200 -0.184 0.000 1.027 536 S CB 1.562 64.675 63.200 -0.144 0.000 1.043 536 S HN 1.184 nan 8.310 nan 0.000 0.530 537 V N 2.139 121.948 119.914 -0.174 0.000 2.531 537 V HA 0.691 4.811 4.120 -0.000 0.000 0.301 537 V C 0.392 176.396 176.094 -0.149 0.000 1.034 537 V CA -0.344 61.872 62.300 -0.139 0.000 0.865 537 V CB 1.405 33.121 31.823 -0.177 0.000 0.995 537 V HN 1.240 nan 8.190 nan 0.000 0.424 538 T N -0.352 114.146 114.554 -0.092 0.000 2.807 538 T HA 0.531 4.881 4.350 -0.000 0.000 0.277 538 T C -0.169 174.484 174.700 -0.078 0.000 1.006 538 T CA -0.332 61.725 62.100 -0.072 0.000 1.006 538 T CB 1.726 70.587 68.868 -0.011 0.000 1.274 538 T HN 0.633 nan 8.240 nan 0.000 0.569 539 D N -0.014 120.360 120.400 -0.043 0.000 2.870 539 D HA -0.122 4.518 4.640 -0.000 0.000 0.228 539 D C -0.292 175.976 176.300 -0.053 0.000 1.147 539 D CA 0.424 54.413 54.000 -0.018 0.000 0.757 539 D CB -1.438 39.373 40.800 0.018 0.000 1.091 539 D HN 0.539 nan 8.370 nan 0.000 0.429 540 L N 0.065 121.213 121.223 -0.125 0.000 2.395 540 L HA 0.212 4.552 4.340 -0.000 0.000 0.269 540 L C 1.207 178.101 176.870 0.040 0.000 1.133 540 L CA -0.279 54.458 54.840 -0.172 0.000 0.812 540 L CB 0.683 42.516 42.059 -0.377 0.000 1.125 540 L HN -0.276 nan 8.230 nan 0.000 0.452 541 K N 3.109 123.621 120.400 0.187 0.000 2.339 541 K HA 0.228 4.548 4.320 -0.000 0.000 0.286 541 K C -2.291 174.513 176.600 0.341 0.000 1.050 541 K CA -1.536 54.898 56.287 0.245 0.000 0.956 541 K CB 0.353 32.967 32.500 0.189 0.000 0.990 541 K HN 0.230 nan 8.250 nan 0.000 0.475 542 P HA -0.028 nan 4.420 nan 0.000 0.270 542 P C -0.891 176.425 177.300 0.027 0.000 1.223 542 P CA -0.093 63.070 63.100 0.105 0.000 0.785 542 P CB 0.485 32.215 31.700 0.050 0.000 0.923 543 Q N -1.959 117.719 119.800 -0.203 0.000 2.487 543 Q HA -0.206 4.134 4.340 -0.000 0.000 0.279 543 Q C -0.350 175.347 176.000 -0.504 0.000 1.228 543 Q CA 0.879 56.451 55.803 -0.385 0.000 0.873 543 Q CB -1.859 26.782 28.738 -0.162 0.000 1.260 543 Q HN 0.610 nan 8.270 nan 0.000 0.471 544 H N -1.148 117.769 119.070 -0.254 0.000 2.821 544 H HA 0.383 4.939 4.556 -0.000 0.000 0.373 544 H C -0.166 174.986 175.328 -0.293 0.000 1.165 544 H CA -0.592 55.323 56.048 -0.222 0.000 1.154 544 H CB 1.885 31.421 29.762 -0.376 0.000 1.765 544 H HN -0.039 nan 8.280 nan 0.000 0.549 545 T N 2.584 117.103 114.554 -0.058 0.000 2.845 545 T HA 0.376 4.726 4.350 -0.000 0.000 0.288 545 T C -0.485 174.041 174.700 -0.290 0.000 0.980 545 T CA -0.269 61.822 62.100 -0.014 0.000 1.071 545 T CB 0.169 69.087 68.868 0.083 0.000 0.941 545 T HN 0.258 nan 8.240 nan 0.000 0.487 546 Y N 0.822 121.177 120.300 0.091 0.000 2.602 546 Y HA 0.654 5.204 4.550 -0.000 0.000 0.342 546 Y C 0.707 176.520 175.900 -0.146 0.000 1.029 546 Y CA -1.315 56.710 58.100 -0.125 0.000 1.080 546 Y CB 1.771 40.029 38.460 -0.336 0.000 1.284 546 Y HN 0.367 nan 8.280 nan 0.000 0.485 547 R N 0.703 121.109 120.500 -0.157 0.000 2.854 547 R HA 0.677 5.017 4.340 -0.000 0.000 0.271 547 R C -1.957 174.201 176.300 -0.236 0.000 0.994 547 R CA -0.954 55.114 56.100 -0.054 0.000 0.945 547 R CB 1.955 32.278 30.300 0.039 0.000 1.194 547 R HN 0.493 nan 8.270 nan 0.000 0.476 548 F N 0.758 120.900 119.950 0.320 0.000 2.576 548 F HA 0.561 5.088 4.527 -0.000 0.000 0.313 548 F C 0.155 176.079 175.800 0.206 0.000 1.078 548 F CA -0.824 57.350 58.000 0.291 0.000 0.921 548 F CB 1.907 40.967 39.000 0.099 0.000 1.232 548 F HN 0.411 nan 8.300 nan 0.000 0.459 549 R N 1.720 122.357 120.500 0.228 0.000 2.781 549 R HA 0.772 5.112 4.340 -0.000 0.000 0.269 549 R C -2.288 173.882 176.300 -0.217 0.000 1.025 549 R CA -0.873 55.193 56.100 -0.057 0.000 0.914 549 R CB 1.868 32.033 30.300 -0.225 0.000 1.236 549 R HN 0.453 nan 8.270 nan 0.000 0.465 550 I N 2.311 122.683 120.570 -0.330 0.000 2.433 550 I HA 0.410 4.580 4.170 -0.000 0.000 0.292 550 I C -0.715 175.228 176.117 -0.290 0.000 1.001 550 I CA -1.078 59.927 61.300 -0.492 0.000 1.119 550 I CB 1.444 38.887 38.000 -0.929 0.000 1.289 550 I HN 0.531 nan 8.210 nan 0.000 0.438 551 L N 5.089 126.184 121.223 -0.213 0.000 2.341 551 L HA 0.724 5.064 4.340 -0.000 0.000 0.278 551 L C 0.281 177.107 176.870 -0.074 0.000 1.005 551 L CA -0.358 54.405 54.840 -0.129 0.000 0.818 551 L CB 1.804 43.770 42.059 -0.156 0.000 1.259 551 L HN 0.699 nan 8.230 nan 0.000 0.418 552 A N 3.257 126.007 122.820 -0.117 0.000 2.290 552 A HA 0.760 5.080 4.320 -0.000 0.000 0.310 552 A C -0.494 176.752 177.584 -0.564 0.000 1.202 552 A CA -0.533 51.263 52.037 -0.403 0.000 0.837 552 A CB 0.904 19.622 19.000 -0.470 0.000 1.139 552 A HN 0.422 nan 8.150 nan 0.000 0.509 553 V N 3.616 123.186 119.914 -0.574 0.000 2.383 553 V HA 0.281 4.401 4.120 -0.000 0.000 0.275 553 V C -0.513 175.237 176.094 -0.573 0.000 1.036 553 V CA -0.171 61.868 62.300 -0.434 0.000 0.889 553 V CB 0.126 31.805 31.823 -0.241 0.000 0.985 553 V HN 0.807 nan 8.190 nan 0.000 0.459 554 Y N 1.946 122.174 120.300 -0.120 0.000 2.408 554 Y HA 0.209 4.759 4.550 -0.000 0.000 0.324 554 Y C 1.932 177.771 175.900 -0.102 0.000 1.302 554 Y CA 0.106 58.136 58.100 -0.116 0.000 1.384 554 Y CB 0.870 39.285 38.460 -0.075 0.000 1.367 554 Y HN 0.667 nan 8.280 nan 0.000 0.525 555 S N -0.266 115.483 115.700 0.081 0.000 2.447 555 S HA -0.182 4.288 4.470 -0.000 0.000 0.233 555 S C 1.055 175.666 174.600 0.019 0.000 1.006 555 S CA 1.202 59.407 58.200 0.009 0.000 0.957 555 S CB -0.562 62.633 63.200 -0.008 0.000 0.773 555 S HN 0.807 nan 8.310 nan 0.000 0.507 556 N N 1.790 120.518 118.700 0.047 0.000 2.383 556 N HA 0.035 4.775 4.740 -0.000 0.000 0.192 556 N C 0.086 175.612 175.510 0.027 0.000 1.141 556 N CA 0.328 53.394 53.050 0.025 0.000 0.851 556 N CB -0.895 37.601 38.487 0.014 0.000 0.976 556 N HN 0.393 nan 8.380 nan 0.000 0.465 557 N N -0.896 117.824 118.700 0.033 0.000 2.965 557 N HA -0.184 4.556 4.740 -0.000 0.000 0.232 557 N C -0.732 174.798 175.510 0.035 0.000 0.913 557 N CA 1.248 54.307 53.050 0.015 0.000 0.981 557 N CB -1.430 37.057 38.487 -0.001 0.000 1.077 557 N HN 0.468 nan 8.380 nan 0.000 0.589 558 D N 1.731 122.177 120.400 0.077 0.000 2.369 558 D HA 0.228 4.868 4.640 -0.000 0.000 0.241 558 D C 0.414 176.828 176.300 0.190 0.000 1.271 558 D CA 0.249 54.310 54.000 0.101 0.000 0.942 558 D CB 0.494 41.336 40.800 0.070 0.000 1.129 558 D HN 0.391 nan 8.370 nan 0.000 0.476 559 N N 0.086 118.885 118.700 0.165 0.000 2.329 559 N HA 0.385 5.125 4.740 -0.000 0.000 0.282 559 N C -1.495 174.126 175.510 0.186 0.000 1.198 559 N CA -0.765 52.372 53.050 0.145 0.000 0.790 559 N CB 2.179 40.664 38.487 -0.003 0.000 1.579 559 N HN 0.294 nan 8.380 nan 0.000 0.475 560 K N 0.506 121.033 120.400 0.211 0.000 2.553 560 K HA 0.112 4.432 4.320 -0.000 0.000 0.250 560 K C -1.106 175.534 176.600 0.067 0.000 0.953 560 K CA -0.572 55.810 56.287 0.159 0.000 0.800 560 K CB 1.826 34.488 32.500 0.271 0.000 1.243 560 K HN 0.651 nan 8.250 nan 0.000 0.435 561 E N 2.713 122.906 120.200 -0.012 0.000 2.277 561 E HA 0.209 4.559 4.350 -0.000 0.000 0.274 561 E C -0.447 176.129 176.600 -0.038 0.000 1.022 561 E CA -0.533 55.819 56.400 -0.081 0.000 0.853 561 E CB 1.493 31.089 29.700 -0.174 0.000 1.086 561 E HN 0.575 nan 8.360 nan 0.000 0.397 562 S N 3.242 118.908 115.700 -0.058 0.000 2.596 562 S HA 0.096 4.566 4.470 -0.000 0.000 0.260 562 S C 0.530 175.124 174.600 -0.009 0.000 1.336 562 S CA -0.679 57.515 58.200 -0.011 0.000 0.993 562 S CB 0.172 63.355 63.200 -0.029 0.000 0.923 562 S HN 0.573 nan 8.310 nan 0.000 0.567 563 N N 1.449 120.171 118.700 0.037 0.000 2.381 563 N HA 0.109 4.849 4.740 -0.000 0.000 0.241 563 N C 0.475 176.031 175.510 0.077 0.000 1.279 563 N CA 0.507 53.592 53.050 0.059 0.000 0.896 563 N CB 0.335 38.868 38.487 0.077 0.000 1.118 563 N HN 0.916 nan 8.380 nan 0.000 0.438 564 T N -2.359 112.272 114.554 0.127 0.000 2.849 564 T HA 0.296 4.646 4.350 -0.000 0.000 0.284 564 T C 0.841 175.658 174.700 0.194 0.000 1.004 564 T CA -0.872 61.348 62.100 0.201 0.000 1.021 564 T CB 0.606 69.673 68.868 0.332 0.000 1.013 564 T HN 0.482 nan 8.240 nan 0.000 0.527 565 S N 1.402 117.247 115.700 0.241 0.000 2.626 565 S HA 0.563 5.033 4.470 -0.000 0.000 0.257 565 S C 0.703 175.439 174.600 0.227 0.000 1.288 565 S CA -0.593 57.749 58.200 0.236 0.000 0.980 565 S CB -0.305 63.083 63.200 0.314 0.000 0.975 565 S HN 1.347 nan 8.310 nan 0.000 0.577 566 A N 0.610 123.564 122.820 0.223 0.000 2.406 566 A HA 0.322 4.642 4.320 -0.000 0.000 0.243 566 A C 0.433 178.177 177.584 0.266 0.000 1.082 566 A CA -0.487 51.678 52.037 0.213 0.000 0.786 566 A CB -0.271 18.848 19.000 0.198 0.000 1.029 566 A HN 0.820 nan 8.150 nan 0.000 0.495 567 K N -0.205 120.321 120.400 0.209 0.000 2.489 567 K HA 0.129 4.449 4.320 -0.000 0.000 0.278 567 K C -1.160 175.635 176.600 0.326 0.000 1.000 567 K CA 0.935 57.352 56.287 0.216 0.000 1.012 567 K CB 0.207 32.784 32.500 0.129 0.000 0.903 567 K HN 0.506 nan 8.250 nan 0.000 0.485 568 F N 4.231 124.320 119.950 0.232 0.000 2.553 568 F HA 0.158 4.685 4.527 -0.000 0.000 0.335 568 F C -1.053 174.925 175.800 0.297 0.000 1.148 568 F CA -1.097 57.074 58.000 0.284 0.000 0.963 568 F CB 0.713 39.952 39.000 0.398 0.000 1.217 568 F HN 0.429 nan 8.300 nan 0.000 0.441 569 Y N 7.069 127.200 120.300 -0.281 0.000 2.393 569 Y HA 0.419 4.969 4.550 -0.000 0.000 0.338 569 Y C -0.742 175.004 175.900 -0.257 0.000 1.029 569 Y CA -0.668 57.329 58.100 -0.172 0.000 1.239 569 Y CB 0.858 39.221 38.460 -0.162 0.000 1.170 569 Y HN 0.590 nan 8.280 nan 0.000 0.515 570 L N 7.572 128.523 121.223 -0.454 0.000 2.454 570 L HA 0.160 4.500 4.340 -0.000 0.000 0.284 570 L C -0.266 176.296 176.870 -0.512 0.000 1.139 570 L CA 0.098 54.798 54.840 -0.234 0.000 0.911 570 L CB -0.386 41.756 42.059 0.138 0.000 1.262 570 L HN 0.617 nan 8.230 nan 0.000 0.453 571 Q N 6.133 125.772 119.800 -0.268 0.000 2.395 571 Q HA 0.177 4.517 4.340 -0.000 0.000 0.271 571 Q C -2.082 173.893 176.000 -0.041 0.000 1.026 571 Q CA -1.305 54.450 55.803 -0.080 0.000 0.900 571 Q CB 0.133 28.889 28.738 0.031 0.000 1.266 571 Q HN 0.459 nan 8.270 nan 0.000 0.430 572 P HA 0.037 nan 4.420 nan 0.000 0.274 572 P C 0.277 177.593 177.300 0.027 0.000 1.237 572 P CA -0.085 63.025 63.100 0.018 0.000 0.793 572 P CB 0.456 32.175 31.700 0.032 0.000 0.977 573 G N 0.512 109.325 108.800 0.022 0.000 2.985 573 G HA2 0.039 3.999 3.960 -0.000 0.000 0.209 573 G HA3 0.039 3.999 3.960 -0.000 0.000 0.209 573 G C 1.451 176.362 174.900 0.019 0.000 1.165 573 G CA 0.610 45.723 45.100 0.021 0.000 0.776 573 G HN 0.573 nan 8.290 nan 0.000 0.541 574 A N 1.026 123.858 122.820 0.020 0.000 1.978 574 A HA 0.260 4.580 4.320 -0.000 0.000 0.220 574 A C 2.557 180.150 177.584 0.015 0.000 1.170 574 A CA 2.033 54.080 52.037 0.016 0.000 0.636 574 A CB -0.344 18.666 19.000 0.016 0.000 0.810 574 A HN 0.671 nan 8.150 nan 0.000 0.448 575 A N -1.194 121.637 122.820 0.019 0.000 2.238 575 A HA 0.500 4.820 4.320 -0.000 0.000 0.210 575 A C 0.740 178.333 177.584 0.015 0.000 1.179 575 A CA -0.151 51.896 52.037 0.016 0.000 0.827 575 A CB -0.194 18.817 19.000 0.018 0.000 0.856 575 A HN 0.404 nan 8.150 nan 0.000 0.488 576 L N 0.566 121.799 121.223 0.017 0.000 2.343 576 L HA 0.355 4.695 4.340 -0.000 0.000 0.275 576 L C -0.694 176.182 176.870 0.011 0.000 1.056 576 L CA -0.903 53.947 54.840 0.017 0.000 0.804 576 L CB 1.043 43.116 42.059 0.024 0.000 1.203 576 L HN 0.119 nan 8.230 nan 0.000 0.440 577 D N 2.041 122.445 120.400 0.008 0.000 2.255 577 D HA 0.269 4.909 4.640 -0.000 0.000 0.249 577 D C -2.188 174.112 176.300 -0.001 0.000 1.078 577 D CA -1.013 52.989 54.000 0.003 0.000 0.896 577 D CB 1.335 42.136 40.800 0.001 0.000 1.194 577 D HN 0.244 nan 8.370 nan 0.000 0.429 578 P HA -0.011 nan 4.420 nan 0.000 0.264 578 P C -0.010 177.282 177.300 -0.013 0.000 1.183 578 P CA 0.134 63.229 63.100 -0.008 0.000 0.763 578 P CB 0.480 32.177 31.700 -0.005 0.000 0.807 579 M N 4.289 123.875 119.600 -0.022 0.000 2.342 579 M HA 0.332 4.812 4.480 -0.000 0.000 0.332 579 M C -2.195 174.093 176.300 -0.020 0.000 1.166 579 M CA -2.656 52.625 55.300 -0.031 0.000 1.086 579 M CB 0.245 32.817 32.600 -0.048 0.000 1.541 579 M HN 0.092 nan 8.290 nan 0.000 0.462 580 P HA 0.161 nan 4.420 nan 0.000 0.271 580 P C -0.657 176.665 177.300 0.035 0.000 1.226 580 P CA -0.347 62.769 63.100 0.026 0.000 0.765 580 P CB 0.196 31.928 31.700 0.054 0.000 0.835 581 V N 6.930 126.865 119.914 0.034 0.000 2.470 581 V HA 0.136 4.256 4.120 -0.000 0.000 0.276 581 V C -1.807 174.333 176.094 0.076 0.000 1.040 581 V CA -1.350 60.971 62.300 0.035 0.000 1.008 581 V CB 0.084 31.922 31.823 0.025 0.000 0.990 581 V HN 0.545 nan 8.190 nan 0.000 0.477 582 P HA 0.168 nan 4.420 nan 0.000 0.268 582 P C -0.479 176.886 177.300 0.109 0.000 1.205 582 P CA -0.242 62.913 63.100 0.093 0.000 0.771 582 P CB 0.545 32.173 31.700 -0.120 0.000 0.858 583 E N 2.884 123.182 120.200 0.164 0.000 2.046 583 E HA 0.274 4.624 4.350 -0.000 0.000 0.279 583 E C -1.303 175.413 176.600 0.193 0.000 0.989 583 E CA -0.594 55.893 56.400 0.145 0.000 0.798 583 E CB -0.220 29.552 29.700 0.120 0.000 1.086 583 E HN 0.153 nan 8.360 nan 0.000 0.399 584 L N 6.243 127.564 121.223 0.163 0.000 2.281 584 L HA 0.342 4.682 4.340 -0.000 0.000 0.285 584 L C -0.925 176.043 176.870 0.164 0.000 1.074 584 L CA -0.042 54.913 54.840 0.192 0.000 0.817 584 L CB 0.267 42.413 42.059 0.145 0.000 1.168 584 L HN 0.680 nan 8.230 nan 0.000 0.434 585 L N 3.272 124.604 121.223 0.182 0.000 2.469 585 L HA 0.375 4.715 4.340 -0.000 0.000 0.253 585 L C 0.657 177.598 176.870 0.118 0.000 1.143 585 L CA -1.132 53.785 54.840 0.127 0.000 0.804 585 L CB 0.218 42.339 42.059 0.104 0.000 1.214 585 L HN 0.503 nan 8.230 nan 0.000 0.476 586 E N 1.133 121.381 120.200 0.081 0.000 2.467 586 E HA 0.036 4.386 4.350 -0.000 0.000 0.264 586 E C -0.373 176.280 176.600 0.088 0.000 1.020 586 E CA -0.045 56.401 56.400 0.077 0.000 0.945 586 E CB 0.502 30.232 29.700 0.051 0.000 0.942 586 E HN 0.192 nan 8.360 nan 0.000 0.449 587 I N 2.026 122.635 120.570 0.065 0.000 2.452 587 I HA -0.012 4.158 4.170 -0.000 0.000 0.287 587 I C 1.109 177.255 176.117 0.047 0.000 1.079 587 I CA 0.139 61.440 61.300 0.002 0.000 1.387 587 I CB -0.308 37.660 38.000 -0.054 0.000 1.404 587 I HN 0.404 nan 8.210 nan 0.000 0.522 588 E N 6.642 126.896 120.200 0.090 0.000 2.265 588 E HA 0.021 4.371 4.350 -0.000 0.000 0.272 588 E C -0.309 176.350 176.600 0.098 0.000 1.067 588 E CA -0.162 56.315 56.400 0.129 0.000 0.900 588 E CB 0.447 30.312 29.700 0.276 0.000 1.017 588 E HN 0.452 nan 8.360 nan 0.000 0.431 589 E N 4.892 125.145 120.200 0.088 0.000 1.852 589 E HA -0.058 4.292 4.350 -0.000 0.000 0.276 589 E C -0.010 176.641 176.600 0.086 0.000 1.163 589 E CA -0.134 56.316 56.400 0.084 0.000 1.117 589 E CB 0.165 29.906 29.700 0.069 0.000 1.124 589 E HN 0.610 nan 8.360 nan 0.000 0.458 590 Y N 2.508 122.796 120.300 -0.019 0.000 2.133 590 Y HA -0.216 4.334 4.550 -0.000 0.000 0.287 590 Y C 1.108 176.994 175.900 -0.022 0.000 1.134 590 Y CA 1.419 59.502 58.100 -0.027 0.000 1.133 590 Y CB 0.469 38.893 38.460 -0.059 0.000 0.987 590 Y HN 0.357 nan 8.280 nan 0.000 0.502 591 S N -2.034 113.684 115.700 0.030 0.000 2.752 591 S HA 0.253 4.723 4.470 -0.000 0.000 0.284 591 S C 0.378 174.993 174.600 0.024 0.000 1.189 591 S CA -0.463 57.709 58.200 -0.046 0.000 0.835 591 S CB 1.153 64.361 63.200 0.012 0.000 1.192 591 S HN 0.249 nan 8.310 nan 0.000 0.506 592 E N 0.559 120.767 120.200 0.013 0.000 2.268 592 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 592 E C 0.986 177.618 176.600 0.054 0.000 0.995 592 E CA 1.581 58.002 56.400 0.035 0.000 0.836 592 E CB -0.213 29.501 29.700 0.022 0.000 0.763 592 E HN 0.808 nan 8.360 nan 0.000 0.491 593 T N -3.047 111.536 114.554 0.048 0.000 3.091 593 T HA 0.598 4.948 4.350 -0.000 0.000 0.277 593 T C 0.072 174.775 174.700 0.005 0.000 0.996 593 T CA -0.120 62.001 62.100 0.035 0.000 0.897 593 T CB 0.961 69.841 68.868 0.019 0.000 1.109 593 T HN 0.108 nan 8.240 nan 0.000 0.534 594 A N 0.169 123.010 122.820 0.035 0.000 2.606 594 A HA 0.830 5.150 4.320 -0.000 0.000 0.293 594 A C -1.580 176.020 177.584 0.027 0.000 1.082 594 A CA -0.730 51.298 52.037 -0.016 0.000 0.685 594 A CB 1.932 20.928 19.000 -0.006 0.000 1.284 594 A HN 0.288 nan 8.150 nan 0.000 0.408 595 V N 0.234 120.082 119.914 -0.109 0.000 3.007 595 V HA 0.638 4.758 4.120 -0.000 0.000 0.311 595 V C -1.089 174.840 176.094 -0.274 0.000 1.120 595 V CA -0.445 61.779 62.300 -0.127 0.000 0.980 595 V CB 2.345 34.058 31.823 -0.184 0.000 1.033 595 V HN 0.884 nan 8.190 nan 0.000 0.429 596 V N 5.351 125.128 119.914 -0.228 0.000 2.444 596 V HA 0.493 4.613 4.120 -0.000 0.000 0.294 596 V C -0.268 175.623 176.094 -0.339 0.000 1.022 596 V CA -0.583 61.511 62.300 -0.343 0.000 0.850 596 V CB 1.575 33.188 31.823 -0.350 0.000 0.992 596 V HN 0.624 nan 8.190 nan 0.000 0.426 597 L N 5.002 126.033 121.223 -0.321 0.000 2.371 597 L HA 0.555 4.894 4.340 -0.000 0.000 0.272 597 L C -0.406 176.335 176.870 -0.215 0.000 1.124 597 L CA -0.285 54.476 54.840 -0.131 0.000 0.816 597 L CB 0.429 42.533 42.059 0.074 0.000 1.129 597 L HN 0.667 nan 8.230 nan 0.000 0.448 598 H N 0.788 119.929 119.070 0.119 0.000 2.637 598 H HA 0.592 5.148 4.556 -0.000 0.000 0.363 598 H C -0.968 174.462 175.328 0.170 0.000 1.131 598 H CA -0.535 55.499 56.048 -0.023 0.000 1.183 598 H CB 1.657 31.370 29.762 -0.082 0.000 1.637 598 H HN 0.627 nan 8.280 nan 0.000 0.531 599 W N 0.429 121.740 121.300 0.017 0.000 3.003 599 W HA 0.810 5.470 4.660 -0.000 0.000 0.362 599 W C -1.410 175.093 176.519 -0.027 0.000 1.213 599 W CA -0.939 56.393 57.345 -0.022 0.000 1.157 599 W CB 1.176 30.585 29.460 -0.085 0.000 1.493 599 W HN 0.539 nan 8.180 nan 0.000 0.589 600 S N 0.146 115.983 115.700 0.230 0.000 2.661 600 S HA 0.769 5.239 4.470 -0.000 0.000 0.285 600 S C -1.530 173.204 174.600 0.223 0.000 1.138 600 S CA -0.853 57.421 58.200 0.122 0.000 0.855 600 S CB 0.966 64.207 63.200 0.068 0.000 1.136 600 S HN 0.490 nan 8.310 nan 0.000 0.484 601 L N 2.270 123.592 121.223 0.164 0.000 2.346 601 L HA 0.652 4.992 4.340 -0.000 0.000 0.276 601 L C 0.488 177.421 176.870 0.104 0.000 1.006 601 L CA -0.984 53.956 54.840 0.166 0.000 0.817 601 L CB 1.603 43.776 42.059 0.189 0.000 1.272 601 L HN 0.839 nan 8.230 nan 0.000 0.421 602 A N 1.741 124.615 122.820 0.091 0.000 2.547 602 A HA 0.078 4.398 4.320 -0.000 0.000 0.233 602 A C 1.412 179.028 177.584 0.054 0.000 1.067 602 A CA 0.550 52.625 52.037 0.063 0.000 0.763 602 A CB 0.232 19.265 19.000 0.054 0.000 1.007 602 A HN 0.977 nan 8.150 nan 0.000 0.506 603 S N 0.989 116.713 115.700 0.039 0.000 2.380 603 S HA -0.316 4.154 4.470 -0.000 0.000 0.229 603 S C 1.254 175.872 174.600 0.030 0.000 1.043 603 S CA 2.014 60.232 58.200 0.030 0.000 1.038 603 S CB -0.971 62.241 63.200 0.021 0.000 0.872 603 S HN 0.940 nan 8.310 nan 0.000 0.456 604 D N 3.299 123.716 120.400 0.029 0.000 2.149 604 D HA 0.042 4.682 4.640 -0.000 0.000 0.198 604 D C 0.963 177.280 176.300 0.030 0.000 0.990 604 D CA 0.829 54.844 54.000 0.024 0.000 0.839 604 D CB -0.856 39.956 40.800 0.021 0.000 0.948 604 D HN 0.688 nan 8.370 nan 0.000 0.460 605 A N 0.819 123.665 122.820 0.043 0.000 2.583 605 A HA -0.013 4.307 4.320 -0.000 0.000 0.249 605 A C 0.277 177.892 177.584 0.052 0.000 1.035 605 A CA 0.387 52.455 52.037 0.052 0.000 0.777 605 A CB -0.153 18.894 19.000 0.078 0.000 0.942 605 A HN 0.268 nan 8.150 nan 0.000 0.516 606 D N 2.557 122.979 120.400 0.038 0.000 2.416 606 D HA 0.071 4.711 4.640 -0.000 0.000 0.240 606 D C 1.067 177.405 176.300 0.062 0.000 1.250 606 D CA 0.147 54.172 54.000 0.041 0.000 0.967 606 D CB 0.217 41.029 40.800 0.019 0.000 1.059 606 D HN 0.716 nan 8.370 nan 0.000 0.512 607 E N 2.162 122.425 120.200 0.104 0.000 2.265 607 E HA -0.184 4.166 4.350 -0.000 0.000 0.196 607 E C 1.114 177.759 176.600 0.076 0.000 0.996 607 E CA 0.599 57.062 56.400 0.106 0.000 0.832 607 E CB 0.173 29.988 29.700 0.191 0.000 0.756 607 E HN 0.640 nan 8.360 nan 0.000 0.491 608 H N -0.723 118.328 119.070 -0.031 0.000 2.489 608 H HA -0.106 4.450 4.556 -0.000 0.000 0.293 608 H C 1.712 176.988 175.328 -0.087 0.000 1.066 608 H CA 0.539 56.553 56.048 -0.057 0.000 1.305 608 H CB 0.406 30.151 29.762 -0.029 0.000 1.386 608 H HN 0.173 nan 8.280 nan 0.000 0.551 609 L N 0.676 121.913 121.223 0.024 0.000 2.291 609 L HA -0.013 4.327 4.340 -0.000 0.000 0.214 609 L C 0.779 177.560 176.870 -0.148 0.000 1.120 609 L CA 0.913 55.725 54.840 -0.047 0.000 0.799 609 L CB -0.038 42.001 42.059 -0.033 0.000 0.925 609 L HN 0.109 nan 8.230 nan 0.000 0.446 610 I N -1.212 119.229 120.570 -0.215 0.000 2.342 610 I HA 0.058 4.228 4.170 -0.000 0.000 0.291 610 I C 1.278 177.091 176.117 -0.507 0.000 1.010 610 I CA -0.091 60.970 61.300 -0.399 0.000 1.308 610 I CB 1.388 39.137 38.000 -0.418 0.000 1.400 610 I HN -0.057 nan 8.210 nan 0.000 0.488 611 T N 3.692 117.811 114.554 -0.726 0.000 2.976 611 T HA 0.240 4.590 4.350 -0.000 0.000 0.257 611 T C 0.725 174.869 174.700 -0.927 0.000 1.051 611 T CA 0.621 62.276 62.100 -0.741 0.000 1.141 611 T CB 0.311 68.760 68.868 -0.699 0.000 0.881 611 T HN 0.891 nan 8.240 nan 0.000 0.461 612 G N -0.663 107.242 108.800 -1.491 0.000 2.435 612 G HA2 0.520 4.480 3.960 -0.000 0.000 0.296 612 G HA3 0.520 4.480 3.960 -0.000 0.000 0.296 612 G C -2.242 171.874 174.900 -1.308 0.000 1.240 612 G CA -0.940 43.477 45.100 -1.140 0.000 0.872 612 G HN 0.183 nan 8.290 nan 0.000 0.480 613 Y N -0.733 119.432 120.300 -0.226 0.000 2.477 613 Y HA 0.644 5.194 4.550 -0.000 0.000 0.347 613 Y C -0.933 174.962 175.900 -0.008 0.000 0.981 613 Y CA -0.792 57.232 58.100 -0.127 0.000 1.033 613 Y CB 2.217 40.470 38.460 -0.346 0.000 1.245 613 Y HN 0.492 nan 8.280 nan 0.000 0.455 614 Y N 1.492 121.985 120.300 0.322 0.000 2.328 614 Y HA 0.670 5.220 4.550 -0.000 0.000 0.337 614 Y C 0.157 176.234 175.900 0.294 0.000 1.008 614 Y CA -1.126 57.094 58.100 0.199 0.000 1.129 614 Y CB 1.409 39.963 38.460 0.156 0.000 1.185 614 Y HN 0.692 nan 8.280 nan 0.000 0.476 615 A N 4.586 127.660 122.820 0.423 0.000 2.305 615 A HA 0.657 4.977 4.320 -0.000 0.000 0.322 615 A C -1.656 176.239 177.584 0.517 0.000 1.187 615 A CA -0.482 51.831 52.037 0.460 0.000 0.825 615 A CB 0.305 19.562 19.000 0.429 0.000 1.164 615 A HN 0.826 nan 8.150 nan 0.000 0.498 616 Y N 1.207 121.635 120.300 0.213 0.000 2.376 616 Y HA 0.552 5.102 4.550 -0.000 0.000 0.340 616 Y C -0.490 175.539 175.900 0.215 0.000 0.965 616 Y CA -0.606 57.521 58.100 0.044 0.000 1.078 616 Y CB 1.948 40.102 38.460 -0.511 0.000 1.193 616 Y HN 0.768 nan 8.280 nan 0.000 0.452 617 Y N 1.072 121.585 120.300 0.354 0.000 2.552 617 Y HA 0.830 5.380 4.550 -0.000 0.000 0.337 617 Y C -1.279 174.792 175.900 0.284 0.000 1.094 617 Y CA -1.615 56.592 58.100 0.180 0.000 1.028 617 Y CB 1.640 40.039 38.460 -0.102 0.000 1.321 617 Y HN 0.676 nan 8.280 nan 0.000 0.456 618 R N 0.992 121.612 120.500 0.200 0.000 2.716 618 R HA 0.646 4.986 4.340 -0.000 0.000 0.271 618 R C -3.585 172.752 176.300 0.063 0.000 1.028 618 R CA -2.188 53.952 56.100 0.065 0.000 0.883 618 R CB 1.760 31.851 30.300 -0.350 0.000 1.250 618 R HN 0.375 nan 8.270 nan 0.000 0.465 619 P HA 0.026 nan 4.420 nan 0.000 0.265 619 P C -0.605 176.568 177.300 -0.212 0.000 1.193 619 P CA 0.177 63.074 63.100 -0.339 0.000 0.765 619 P CB 0.660 32.185 31.700 -0.291 0.000 0.823 620 S N 2.414 118.003 115.700 -0.185 0.000 2.544 620 S HA 0.138 4.608 4.470 -0.000 0.000 0.290 620 S C 1.020 175.557 174.600 -0.106 0.000 1.276 620 S CA 0.945 59.083 58.200 -0.102 0.000 1.075 620 S CB -0.644 62.525 63.200 -0.052 0.000 0.849 620 S HN 0.767 nan 8.310 nan 0.000 0.494 621 S N 0.694 116.336 115.700 -0.098 0.000 2.765 621 S HA -0.215 4.255 4.470 -0.000 0.000 0.266 621 S C 0.395 174.926 174.600 -0.114 0.000 1.302 621 S CA 0.741 58.887 58.200 -0.090 0.000 1.274 621 S CB -2.488 60.673 63.200 -0.066 0.000 1.559 621 S HN 1.426 nan 8.310 nan 0.000 0.658 622 S N 1.138 116.748 115.700 -0.150 0.000 2.564 622 S HA 0.731 5.201 4.470 -0.000 0.000 0.278 622 S C 1.307 175.792 174.600 -0.192 0.000 1.333 622 S CA 0.120 58.221 58.200 -0.164 0.000 1.048 622 S CB 1.362 64.448 63.200 -0.189 0.000 0.900 622 S HN 1.685 nan 8.310 nan 0.000 0.505 623 A N 3.996 126.719 122.820 -0.162 0.000 2.195 623 A HA 0.454 4.774 4.320 -0.000 0.000 0.210 623 A C 1.325 178.794 177.584 -0.193 0.000 1.165 623 A CA 0.328 52.270 52.037 -0.159 0.000 0.806 623 A CB -1.053 17.882 19.000 -0.107 0.000 0.847 623 A HN 1.161 nan 8.150 nan 0.000 0.482 624 G N -0.146 108.523 108.800 -0.219 0.000 2.732 624 G HA2 0.307 4.267 3.960 -0.000 0.000 0.244 624 G HA3 0.307 4.267 3.960 -0.000 0.000 0.244 624 G C -0.134 174.569 174.900 -0.327 0.000 1.226 624 G CA -0.397 44.554 45.100 -0.248 0.000 0.860 624 G HN 0.288 nan 8.290 nan 0.000 0.583 625 E N -0.445 119.581 120.200 -0.289 0.000 2.392 625 E HA 0.044 4.394 4.350 -0.000 0.000 0.264 625 E C -0.311 176.040 176.600 -0.415 0.000 1.024 625 E CA 0.166 56.404 56.400 -0.270 0.000 0.903 625 E CB 0.510 30.112 29.700 -0.164 0.000 0.963 625 E HN 0.373 nan 8.360 nan 0.000 0.432 626 Y N 1.594 121.733 120.300 -0.268 0.000 2.811 626 Y HA -0.105 4.445 4.550 -0.000 0.000 0.334 626 Y C 0.807 176.430 175.900 -0.461 0.000 1.247 626 Y CA 0.409 58.316 58.100 -0.323 0.000 1.526 626 Y CB 0.106 38.520 38.460 -0.077 0.000 1.284 626 Y HN 0.340 nan 8.280 nan 0.000 0.586 627 F N 2.691 122.459 119.950 -0.303 0.000 2.450 627 F HA 0.260 4.787 4.527 -0.000 0.000 0.339 627 F C 0.252 175.773 175.800 -0.465 0.000 1.146 627 F CA -0.100 57.603 58.000 -0.495 0.000 1.267 627 F CB 0.564 38.976 39.000 -0.980 0.000 1.178 627 F HN 0.312 nan 8.300 nan 0.000 0.585 628 K N 1.277 121.611 120.400 -0.109 0.000 2.328 628 K HA 0.844 5.164 4.320 -0.000 0.000 0.246 628 K C -1.219 175.424 176.600 0.072 0.000 0.955 628 K CA -0.707 55.488 56.287 -0.153 0.000 0.817 628 K CB 2.253 34.503 32.500 -0.417 0.000 1.208 628 K HN 0.644 nan 8.250 nan 0.000 0.432 629 A N 0.752 123.685 122.820 0.189 0.000 2.539 629 A HA 0.740 5.060 4.320 -0.000 0.000 0.296 629 A C -1.193 176.516 177.584 0.208 0.000 1.073 629 A CA -0.695 51.483 52.037 0.235 0.000 0.700 629 A CB 1.649 20.921 19.000 0.454 0.000 1.296 629 A HN 0.519 nan 8.150 nan 0.000 0.405 630 T N 1.473 116.096 114.554 0.115 0.000 2.792 630 T HA 0.546 4.896 4.350 -0.000 0.000 0.280 630 T C -0.857 173.732 174.700 -0.185 0.000 0.990 630 T CA -0.018 62.126 62.100 0.074 0.000 0.960 630 T CB 0.918 69.847 68.868 0.101 0.000 0.939 630 T HN 0.709 nan 8.240 nan 0.000 0.439 631 I N 2.733 123.142 120.570 -0.268 0.000 2.389 631 I HA 0.429 4.599 4.170 -0.000 0.000 0.288 631 I C -0.299 175.758 176.117 -0.100 0.000 0.999 631 I CA -0.589 60.460 61.300 -0.418 0.000 1.129 631 I CB 1.271 38.772 38.000 -0.831 0.000 1.288 631 I HN 0.547 nan 8.210 nan 0.000 0.444 632 E N 5.240 125.390 120.200 -0.084 0.000 2.313 632 E HA 0.701 5.051 4.350 -0.000 0.000 0.272 632 E C -0.403 176.153 176.600 -0.073 0.000 1.038 632 E CA -0.301 56.050 56.400 -0.081 0.000 0.863 632 E CB 1.153 30.822 29.700 -0.052 0.000 1.060 632 E HN 1.009 nan 8.360 nan 0.000 0.402 633 G N 0.995 109.704 108.800 -0.151 0.000 3.438 633 G HA2 0.033 3.993 3.960 -0.000 0.000 0.684 633 G HA3 0.033 3.993 3.960 -0.000 0.000 0.684 633 G C 0.353 175.200 174.900 -0.088 0.000 1.192 633 G CA -0.376 44.645 45.100 -0.133 0.000 1.013 633 G HN 0.575 nan 8.290 nan 0.000 0.530 634 A N 2.085 124.755 122.820 -0.251 0.000 1.978 634 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 634 A C 1.850 179.530 177.584 0.161 0.000 1.170 634 A CA 2.366 54.310 52.037 -0.155 0.000 0.636 634 A CB -0.448 18.382 19.000 -0.283 0.000 0.810 634 A HN 0.944 nan 8.150 nan 0.000 0.448 635 H N -0.263 118.865 119.070 0.097 0.000 2.555 635 H HA 0.382 4.938 4.556 -0.000 0.000 0.269 635 H C 1.204 176.559 175.328 0.045 0.000 0.988 635 H CA -0.051 56.038 56.048 0.067 0.000 1.178 635 H CB -0.898 28.871 29.762 0.011 0.000 1.373 635 H HN 0.513 nan 8.280 nan 0.000 0.588 636 A N 1.370 124.318 122.820 0.214 0.000 2.498 636 A HA 0.222 4.542 4.320 -0.000 0.000 0.239 636 A C 1.040 178.465 177.584 -0.266 0.000 1.068 636 A CA 0.035 52.102 52.037 0.050 0.000 0.766 636 A CB 0.455 19.568 19.000 0.188 0.000 1.003 636 A HN 0.253 nan 8.150 nan 0.000 0.497 637 R N 0.082 120.140 120.500 -0.738 0.000 2.539 637 R HA 0.168 4.508 4.340 -0.000 0.000 0.342 637 R C -0.252 174.973 176.300 -1.792 0.000 0.941 637 R CA 0.789 55.988 56.100 -1.501 0.000 1.146 637 R CB -0.048 29.816 30.300 -0.728 0.000 1.541 637 R HN 0.925 nan 8.270 nan 0.000 0.525 638 S N -0.693 114.263 115.700 -1.240 0.000 2.556 638 S HA 0.737 5.207 4.470 -0.000 0.000 0.271 638 S C -1.408 173.122 174.600 -0.117 0.000 1.135 638 S CA -0.686 57.075 58.200 -0.733 0.000 0.858 638 S CB 2.331 65.224 63.200 -0.511 0.000 1.114 638 S HN 0.030 nan 8.310 nan 0.000 0.468 639 F N 1.494 121.352 119.950 -0.153 0.000 2.651 639 F HA 0.485 5.012 4.527 -0.000 0.000 0.329 639 F C -0.795 174.898 175.800 -0.179 0.000 1.186 639 F CA -0.801 57.169 58.000 -0.050 0.000 1.046 639 F CB 1.796 40.891 39.000 0.159 0.000 1.296 639 F HN 0.874 nan 8.300 nan 0.000 0.497 640 K N 7.134 127.152 120.400 -0.636 0.000 2.349 640 K HA 0.392 4.712 4.320 -0.000 0.000 0.289 640 K C -0.768 175.254 176.600 -0.963 0.000 1.064 640 K CA -0.324 55.537 56.287 -0.710 0.000 0.947 640 K CB 0.364 32.511 32.500 -0.588 0.000 1.007 640 K HN 0.529 nan 8.250 nan 0.000 0.478 641 I N 3.730 123.875 120.570 -0.708 0.000 2.315 641 I HA 0.399 4.569 4.170 -0.000 0.000 0.291 641 I C 0.045 175.877 176.117 -0.474 0.000 1.006 641 I CA -0.302 60.609 61.300 -0.649 0.000 1.265 641 I CB 0.575 38.216 38.000 -0.599 0.000 1.387 641 I HN 0.711 nan 8.210 nan 0.000 0.475 642 A N 8.529 131.108 122.820 -0.401 0.000 2.599 642 A HA 0.778 5.098 4.320 -0.000 0.000 0.294 642 A C -2.820 174.641 177.584 -0.206 0.000 1.055 642 A CA -0.838 51.041 52.037 -0.264 0.000 0.683 642 A CB 1.338 20.203 19.000 -0.224 0.000 1.278 642 A HN 0.546 nan 8.150 nan 0.000 0.412 643 P HA 0.635 nan 4.420 nan 0.000 0.279 643 P C -0.959 176.275 177.300 -0.111 0.000 1.239 643 P CA -0.135 62.902 63.100 -0.105 0.000 0.789 643 P CB 0.879 32.542 31.700 -0.061 0.000 0.933 644 L N 1.392 122.562 121.223 -0.088 0.000 2.303 644 L HA 0.365 4.705 4.340 -0.000 0.000 0.266 644 L C 0.730 177.655 176.870 0.092 0.000 1.011 644 L CA -1.248 53.554 54.840 -0.062 0.000 0.818 644 L CB 1.522 43.436 42.059 -0.242 0.000 1.326 644 L HN 0.304 nan 8.230 nan 0.000 0.435 645 E N 0.957 121.309 120.200 0.254 0.000 2.392 645 E HA 0.105 4.455 4.350 -0.000 0.000 0.264 645 E C -0.460 176.267 176.600 0.212 0.000 1.024 645 E CA 0.063 56.598 56.400 0.225 0.000 0.903 645 E CB 0.727 30.569 29.700 0.236 0.000 0.963 645 E HN 0.430 nan 8.360 nan 0.000 0.432 646 T N 1.293 115.924 114.554 0.127 0.000 2.913 646 T HA 0.294 4.644 4.350 -0.000 0.000 0.297 646 T C 0.702 175.461 174.700 0.098 0.000 1.029 646 T CA 0.436 62.597 62.100 0.102 0.000 1.104 646 T CB 0.744 69.650 68.868 0.063 0.000 0.964 646 T HN 0.537 nan 8.240 nan 0.000 0.532 647 A N 2.207 125.082 122.820 0.092 0.000 2.799 647 A HA -0.157 4.163 4.320 -0.000 0.000 0.287 647 A C 0.661 178.288 177.584 0.071 0.000 1.484 647 A CA 1.041 53.122 52.037 0.073 0.000 0.813 647 A CB -2.375 16.652 19.000 0.045 0.000 1.009 647 A HN 0.742 nan 8.150 nan 0.000 0.545 648 T N 0.128 114.752 114.554 0.116 0.000 2.792 648 T HA 0.565 4.915 4.350 -0.000 0.000 0.280 648 T C -0.077 174.645 174.700 0.038 0.000 0.990 648 T CA -0.209 61.909 62.100 0.029 0.000 0.960 648 T CB 1.221 70.073 68.868 -0.025 0.000 0.939 648 T HN 0.530 nan 8.240 nan 0.000 0.439 649 M N 4.505 124.068 119.600 -0.061 0.000 2.184 649 M HA 0.379 4.859 4.480 -0.000 0.000 0.351 649 M C -1.636 174.570 176.300 -0.157 0.000 1.395 649 M CA -0.327 54.973 55.300 0.000 0.000 1.117 649 M CB -0.527 32.071 32.600 -0.003 0.000 1.708 649 M HN 0.527 nan 8.290 nan 0.000 0.468 650 Y N 2.434 122.796 120.300 0.103 0.000 2.528 650 Y HA 0.565 5.115 4.550 -0.000 0.000 0.335 650 Y C -0.024 175.829 175.900 -0.078 0.000 1.093 650 Y CA -0.720 57.352 58.100 -0.047 0.000 1.134 650 Y CB 1.384 39.724 38.460 -0.199 0.000 1.253 650 Y HN 0.624 nan 8.280 nan 0.000 0.478 651 E N 1.215 121.376 120.200 -0.065 0.000 2.222 651 E HA 0.649 4.999 4.350 -0.000 0.000 0.267 651 E C -1.978 174.562 176.600 -0.101 0.000 0.884 651 E CA -0.717 55.706 56.400 0.039 0.000 0.764 651 E CB 1.883 31.638 29.700 0.093 0.000 1.169 651 E HN 0.383 nan 8.360 nan 0.000 0.413 652 F N 1.406 121.507 119.950 0.252 0.000 2.556 652 F HA 0.434 4.961 4.527 -0.000 0.000 0.314 652 F C -0.134 175.728 175.800 0.104 0.000 1.106 652 F CA -0.811 57.324 58.000 0.226 0.000 0.911 652 F CB 2.313 41.426 39.000 0.188 0.000 1.190 652 F HN 0.504 nan 8.300 nan 0.000 0.448 653 K N 1.943 122.455 120.400 0.188 0.000 2.482 653 K HA 0.910 5.230 4.320 -0.000 0.000 0.257 653 K C -2.266 174.401 176.600 0.112 0.000 0.969 653 K CA -1.079 55.230 56.287 0.037 0.000 0.842 653 K CB 2.961 35.301 32.500 -0.267 0.000 1.359 653 K HN 0.576 nan 8.250 nan 0.000 0.441 654 L N 1.342 122.642 121.223 0.129 0.000 2.422 654 L HA 0.376 4.716 4.340 -0.000 0.000 0.264 654 L C -1.602 175.358 176.870 0.150 0.000 0.984 654 L CA -0.065 54.841 54.840 0.109 0.000 0.819 654 L CB 2.317 44.280 42.059 -0.160 0.000 1.330 654 L HN 0.905 nan 8.230 nan 0.000 0.410 655 Q N 1.876 121.778 119.800 0.169 0.000 2.423 655 Q HA 0.715 5.055 4.340 -0.000 0.000 0.278 655 Q C -1.276 174.789 176.000 0.108 0.000 1.097 655 Q CA -0.774 55.065 55.803 0.060 0.000 0.809 655 Q CB 1.938 30.599 28.738 -0.128 0.000 1.391 655 Q HN 0.669 nan 8.270 nan 0.000 0.428 656 S N 1.504 117.219 115.700 0.026 0.000 2.617 656 S HA 0.737 5.207 4.470 -0.000 0.000 0.269 656 S C -0.360 174.170 174.600 -0.117 0.000 1.292 656 S CA -0.531 57.563 58.200 -0.177 0.000 1.010 656 S CB 0.307 63.391 63.200 -0.194 0.000 0.944 656 S HN 0.643 nan 8.310 nan 0.000 0.536 657 F N -0.530 119.176 119.950 -0.406 0.000 2.645 657 F HA 0.842 5.369 4.527 -0.000 0.000 0.310 657 F C -0.579 175.054 175.800 -0.280 0.000 1.102 657 F CA -0.643 57.175 58.000 -0.303 0.000 0.952 657 F CB 1.198 39.950 39.000 -0.412 0.000 1.326 657 F HN 0.866 nan 8.300 nan 0.000 0.456 658 S N 1.443 117.148 115.700 0.010 0.000 2.740 658 S HA 0.786 5.256 4.470 -0.000 0.000 0.300 658 S C 0.632 175.380 174.600 0.246 0.000 1.147 658 S CA -0.401 57.786 58.200 -0.020 0.000 0.871 658 S CB 1.082 64.249 63.200 -0.055 0.000 1.173 658 S HN 1.478 nan 8.310 nan 0.000 0.510 659 A N 0.564 123.490 122.820 0.177 0.000 1.940 659 A HA 0.210 4.530 4.320 -0.000 0.000 0.219 659 A C 2.177 179.895 177.584 0.222 0.000 1.176 659 A CA 2.019 54.188 52.037 0.219 0.000 0.631 659 A CB -1.540 17.563 19.000 0.171 0.000 0.814 659 A HN 1.421 nan 8.150 nan 0.000 0.446 660 A N -1.315 121.597 122.820 0.153 0.000 2.081 660 A HA 0.435 4.755 4.320 -0.000 0.000 0.214 660 A C 1.229 178.887 177.584 0.123 0.000 1.158 660 A CA 1.425 53.540 52.037 0.130 0.000 0.724 660 A CB -0.253 18.791 19.000 0.074 0.000 0.826 660 A HN 1.210 nan 8.150 nan 0.000 0.463 661 S N -3.198 112.572 115.700 0.117 0.000 2.694 661 S HA 0.748 5.218 4.470 -0.000 0.000 0.273 661 S C -0.781 173.882 174.600 0.106 0.000 1.180 661 S CA -0.141 58.117 58.200 0.096 0.000 0.864 661 S CB 0.780 64.010 63.200 0.049 0.000 1.198 661 S HN 1.676 nan 8.310 nan 0.000 0.499 662 A N 0.886 123.740 122.820 0.056 0.000 2.574 662 A HA 0.838 5.158 4.320 -0.000 0.000 0.297 662 A C -0.046 177.501 177.584 -0.062 0.000 1.062 662 A CA -0.140 51.923 52.037 0.044 0.000 0.686 662 A CB 1.154 20.222 19.000 0.114 0.000 1.285 662 A HN 2.028 nan 8.150 nan 0.000 0.403 663 S N 1.137 116.782 115.700 -0.092 0.000 2.596 663 S HA 0.422 4.892 4.470 -0.000 0.000 0.260 663 S C 0.285 174.726 174.600 -0.265 0.000 1.336 663 S CA 0.069 58.192 58.200 -0.129 0.000 0.993 663 S CB 0.356 63.504 63.200 -0.086 0.000 0.923 663 S HN 0.797 nan 8.310 nan 0.000 0.567 664 E N -0.133 119.943 120.200 -0.207 0.000 2.461 664 E HA 0.226 4.576 4.350 -0.000 0.000 0.263 664 E C -0.716 175.706 176.600 -0.297 0.000 1.143 664 E CA 0.312 56.563 56.400 -0.248 0.000 0.994 664 E CB 0.144 29.793 29.700 -0.086 0.000 0.973 664 E HN 0.512 nan 8.360 nan 0.000 0.457 665 F N 1.012 120.916 119.950 -0.076 0.000 2.389 665 F HA 0.121 4.648 4.527 -0.000 0.000 0.337 665 F C 1.190 176.955 175.800 -0.058 0.000 1.112 665 F CA -0.484 57.451 58.000 -0.108 0.000 1.192 665 F CB 0.863 39.753 39.000 -0.182 0.000 1.185 665 F HN 0.401 nan 8.300 nan 0.000 0.552 666 S N 2.192 117.998 115.700 0.177 0.000 2.598 666 S HA 0.445 4.915 4.470 -0.000 0.000 0.256 666 S C 0.183 174.848 174.600 0.109 0.000 1.350 666 S CA -0.802 57.465 58.200 0.113 0.000 0.984 666 S CB 0.499 63.752 63.200 0.088 0.000 0.930 666 S HN 0.902 nan 8.310 nan 0.000 0.577 667 A N 0.372 123.246 122.820 0.090 0.000 2.547 667 A HA 0.327 4.647 4.320 -0.000 0.000 0.233 667 A C 0.071 177.702 177.584 0.078 0.000 1.067 667 A CA -0.381 51.703 52.037 0.079 0.000 0.763 667 A CB -0.461 18.586 19.000 0.079 0.000 1.007 667 A HN 1.022 nan 8.150 nan 0.000 0.506 668 L N 2.151 123.412 121.223 0.064 0.000 2.315 668 L HA 0.348 4.688 4.340 -0.000 0.000 0.283 668 L C -0.269 176.679 176.870 0.129 0.000 1.089 668 L CA 0.231 55.120 54.840 0.081 0.000 0.833 668 L CB 0.339 42.431 42.059 0.055 0.000 1.170 668 L HN 0.514 nan 8.230 nan 0.000 0.442 669 K N 4.701 125.218 120.400 0.194 0.000 2.164 669 K HA 0.443 4.763 4.320 -0.000 0.000 0.258 669 K C -0.798 175.989 176.600 0.312 0.000 0.951 669 K CA -0.476 55.942 56.287 0.218 0.000 0.844 669 K CB 1.807 34.432 32.500 0.210 0.000 1.099 669 K HN 0.619 nan 8.250 nan 0.000 0.435 670 Q N 0.251 120.201 119.800 0.250 0.000 2.245 670 Q HA 0.687 5.027 4.340 -0.000 0.000 0.256 670 Q C -0.221 175.959 176.000 0.300 0.000 0.942 670 Q CA -0.802 55.170 55.803 0.282 0.000 0.896 670 Q CB 2.079 30.921 28.738 0.173 0.000 1.272 670 Q HN 0.795 nan 8.270 nan 0.000 0.442 671 G N 1.553 110.594 108.800 0.402 0.000 2.759 671 G HA2 0.391 4.351 3.960 -0.000 0.000 0.297 671 G HA3 0.391 4.351 3.960 -0.000 0.000 0.297 671 G C -1.568 173.555 174.900 0.373 0.000 1.434 671 G CA -0.597 44.700 45.100 0.327 0.000 0.980 671 G HN 0.358 nan 8.290 nan 0.000 0.531 672 R N 0.878 121.527 120.500 0.248 0.000 2.393 672 R HA 0.556 4.896 4.340 -0.000 0.000 0.310 672 R C 0.840 177.268 176.300 0.212 0.000 0.968 672 R CA -0.348 55.893 56.100 0.234 0.000 0.867 672 R CB 1.302 31.688 30.300 0.144 0.000 1.124 672 R HN 0.779 nan 8.270 nan 0.000 0.450 673 T N 0.610 115.315 114.554 0.252 0.000 2.795 673 T HA 0.036 4.386 4.350 -0.000 0.000 0.314 673 T C 0.507 175.275 174.700 0.114 0.000 1.069 673 T CA -0.401 61.801 62.100 0.170 0.000 1.071 673 T CB 0.688 69.666 68.868 0.183 0.000 0.988 673 T HN 0.467 nan 8.240 nan 0.000 0.543 674 Q N 0.636 120.481 119.800 0.075 0.000 2.394 674 Q HA 0.221 4.561 4.340 -0.000 0.000 0.248 674 Q C 0.210 176.236 176.000 0.044 0.000 0.992 674 Q CA -0.294 55.536 55.803 0.045 0.000 0.888 674 Q CB 0.701 29.447 28.738 0.013 0.000 1.257 674 Q HN 0.504 nan 8.270 nan 0.000 0.462 675 R N 2.349 122.869 120.500 0.033 0.000 2.298 675 R HA 0.238 4.578 4.340 -0.000 0.000 0.310 675 R C -2.260 174.050 176.300 0.017 0.000 1.068 675 R CA -1.862 54.254 56.100 0.027 0.000 0.957 675 R CB 0.112 30.425 30.300 0.023 0.000 1.003 675 R HN 0.351 nan 8.270 nan 0.000 0.454 676 P HA -0.060 nan 4.420 nan 0.000 0.261 676 P C -0.624 176.680 177.300 0.006 0.000 1.183 676 P CA 0.397 63.503 63.100 0.009 0.000 0.761 676 P CB 0.503 32.210 31.700 0.012 0.000 0.785 677 K N 0.000 120.400 120.400 0.000 0.000 2.780 677 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 677 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 677 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 677 K HN 0.000 nan 8.250 nan 0.000 0.543