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 1gxl_1_D DATA FIRST_RESID 482 DATA SEQUENCE IQFEKEMIER DMREYRGFSR AVRAVFEEKE RFPGLVDVVS NLIEVDEKYS DATA SEQUENCE LAVSVLLGGT AQNIVVRNVD TAKAIVEFLK QNEAGRVTIL PLDLIDGSFN DATA SEQUENCE RISGLENERG FVGYAVDLVK FPSDLEVLGG FLFGNSVVVE TLDDAIRMKK DATA SEQUENCE KYRLNTRIAT LDGELISGRG AITGGREERS SNVFERRIKL KHLEQEME 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 482 I HA 0.000 nan 4.170 nan 0.000 0.288 482 I C 0.000 176.181 176.117 0.106 0.000 1.063 482 I CA 0.000 61.356 61.300 0.093 0.000 1.566 482 I CB 0.000 38.034 38.000 0.056 0.000 1.214 483 Q N 1.295 121.159 119.800 0.108 0.000 2.369 483 Q HA 0.020 4.361 4.340 0.001 0.000 0.206 483 Q C 1.715 177.785 176.000 0.117 0.000 0.963 483 Q CA 1.363 57.219 55.803 0.090 0.000 0.894 483 Q CB -0.291 28.494 28.738 0.078 0.000 0.965 483 Q HN 0.538 nan 8.270 nan 0.000 0.475 484 F N 2.529 122.482 119.950 0.004 0.000 2.000 484 F HA -0.216 4.311 4.527 0.001 0.000 0.295 484 F C 2.135 177.937 175.800 0.003 0.000 1.159 484 F CA 2.118 60.120 58.000 0.003 0.000 1.171 484 F CB -0.421 38.581 39.000 0.003 0.000 0.971 484 F HN 0.211 nan 8.300 nan 0.000 0.479 485 E N 0.432 120.651 120.200 0.030 0.000 2.333 485 E HA -0.274 4.077 4.350 0.001 0.000 0.198 485 E C 2.097 178.636 176.600 -0.102 0.000 1.007 485 E CA 1.266 57.608 56.400 -0.096 0.000 0.845 485 E CB -0.702 29.039 29.700 0.067 0.000 0.766 485 E HN 0.535 nan 8.360 nan 0.000 0.507 486 K N 1.297 121.664 120.400 -0.056 0.000 2.211 486 K HA -0.253 4.067 4.320 0.001 0.000 0.204 486 K C 2.127 178.674 176.600 -0.089 0.000 1.047 486 K CA 1.686 57.944 56.287 -0.047 0.000 0.935 486 K CB 0.010 32.499 32.500 -0.018 0.000 0.728 486 K HN 0.366 nan 8.250 nan 0.000 0.452 487 E N 0.246 120.354 120.200 -0.153 0.000 2.011 487 E HA -0.197 4.153 4.350 0.001 0.000 0.191 487 E C 2.039 178.528 176.600 -0.186 0.000 0.980 487 E CA 0.816 57.111 56.400 -0.175 0.000 0.814 487 E CB -0.185 29.369 29.700 -0.244 0.000 0.775 487 E HN 0.148 nan 8.360 nan 0.000 0.454 488 M N 1.017 120.449 119.600 -0.280 0.000 2.088 488 M HA -0.158 4.322 4.480 0.001 0.000 0.256 488 M C 1.639 177.865 176.300 -0.123 0.000 1.071 488 M CA 1.167 56.339 55.300 -0.215 0.000 1.097 488 M CB -0.393 32.047 32.600 -0.267 0.000 1.315 488 M HN 0.274 nan 8.290 nan 0.000 0.406 489 I N 0.483 120.990 120.570 -0.105 0.000 3.525 489 I HA 0.045 4.216 4.170 0.001 0.000 0.311 489 I C 0.902 176.975 176.117 -0.073 0.000 1.329 489 I CA 0.661 61.918 61.300 -0.071 0.000 1.382 489 I CB -0.853 37.118 38.000 -0.049 0.000 1.328 489 I HN 0.560 nan 8.210 nan 0.000 0.493 490 E N -0.865 119.286 120.200 -0.082 0.000 2.439 490 E HA 0.011 4.362 4.350 0.001 0.000 0.185 490 E C 1.673 178.225 176.600 -0.080 0.000 0.959 490 E CA -0.146 56.206 56.400 -0.080 0.000 1.481 490 E CB -0.166 29.492 29.700 -0.070 0.000 2.277 490 E HN 0.216 nan 8.360 nan 0.000 0.950 491 R N 1.465 121.917 120.500 -0.079 0.000 2.055 491 R HA -0.071 4.270 4.340 0.001 0.000 0.226 491 R C 1.150 177.417 176.300 -0.054 0.000 1.135 491 R CA 2.077 58.138 56.100 -0.064 0.000 0.959 491 R CB -0.109 30.149 30.300 -0.069 0.000 0.854 491 R HN 0.306 nan 8.270 nan 0.000 0.431 492 D N -0.116 120.251 120.400 -0.055 0.000 2.317 492 D HA -0.152 4.488 4.640 0.001 0.000 0.211 492 D C 1.928 178.180 176.300 -0.080 0.000 0.966 492 D CA 0.476 54.452 54.000 -0.039 0.000 0.876 492 D CB -0.469 40.318 40.800 -0.022 0.000 0.927 492 D HN 0.224 nan 8.370 nan 0.000 0.519 493 M N 0.540 120.070 119.600 -0.116 0.000 2.117 493 M HA -0.137 4.343 4.480 0.001 0.000 0.262 493 M C 2.402 178.493 176.300 -0.348 0.000 1.065 493 M CA 1.544 56.724 55.300 -0.199 0.000 1.114 493 M CB 0.065 32.570 32.600 -0.159 0.000 1.361 493 M HN 0.052 nan 8.290 nan 0.000 0.408 494 R N -0.058 120.322 120.500 -0.200 0.000 2.090 494 R HA -0.137 4.204 4.340 0.001 0.000 0.228 494 R C 1.631 177.920 176.300 -0.018 0.000 1.110 494 R CA 1.703 57.722 56.100 -0.135 0.000 0.973 494 R CB -0.647 29.629 30.300 -0.041 0.000 0.869 494 R HN 0.436 nan 8.270 nan 0.000 0.440 495 E N 0.244 120.441 120.200 -0.005 0.000 2.505 495 E HA -0.140 4.210 4.350 0.001 0.000 0.197 495 E C -0.792 175.900 176.600 0.154 0.000 1.111 495 E CA -0.200 56.253 56.400 0.089 0.000 0.887 495 E CB -0.119 29.615 29.700 0.057 0.000 0.913 495 E HN 0.407 nan 8.360 nan 0.000 0.517 496 Y N -0.615 119.644 120.300 -0.068 0.000 3.001 496 Y HA -0.274 4.276 4.550 0.001 0.000 0.207 496 Y C 0.462 176.473 175.900 0.185 0.000 1.231 496 Y CA 0.627 58.671 58.100 -0.093 0.000 1.024 496 Y CB -1.565 36.711 38.460 -0.306 0.000 1.267 496 Y HN 0.119 nan 8.280 nan 0.000 0.501 497 R N 1.063 121.678 120.500 0.190 0.000 2.543 497 R HA 0.460 4.801 4.340 0.001 0.000 0.277 497 R C 1.295 177.698 176.300 0.171 0.000 1.074 497 R CA 0.947 57.145 56.100 0.162 0.000 1.076 497 R CB 0.421 30.757 30.300 0.061 0.000 0.993 497 R HN 0.649 nan 8.270 nan 0.000 0.459 498 G N 2.135 110.993 108.800 0.098 0.000 2.155 498 G HA2 -0.307 3.654 3.960 0.001 0.000 0.257 498 G HA3 -0.307 3.654 3.960 0.001 0.000 0.257 498 G C -0.160 174.683 174.900 -0.094 0.000 0.983 498 G CA 0.316 45.402 45.100 -0.022 0.000 0.676 498 G HN 0.438 nan 8.290 nan 0.000 0.528 499 F N 0.416 120.392 119.950 0.044 0.000 2.403 499 F HA 0.728 5.255 4.527 0.001 0.000 0.326 499 F C 1.299 177.139 175.800 0.068 0.000 1.099 499 F CA 0.011 58.052 58.000 0.068 0.000 1.036 499 F CB 1.130 40.213 39.000 0.138 0.000 1.336 499 F HN 0.046 nan 8.300 nan 0.000 0.497 500 S N 1.137 117.031 115.700 0.324 0.000 2.560 500 S HA 0.041 4.511 4.470 0.001 0.000 0.284 500 S C 1.503 176.207 174.600 0.175 0.000 1.327 500 S CA -0.381 57.931 58.200 0.186 0.000 1.055 500 S CB 0.443 63.741 63.200 0.163 0.000 0.868 500 S HN 0.684 nan 8.310 nan 0.000 0.506 501 R N 3.530 124.098 120.500 0.113 0.000 2.122 501 R HA -0.215 4.126 4.340 0.001 0.000 0.236 501 R C 2.319 178.678 176.300 0.098 0.000 1.129 501 R CA 2.117 58.275 56.100 0.096 0.000 0.925 501 R CB -1.236 29.098 30.300 0.057 0.000 0.850 501 R HN 0.852 nan 8.270 nan 0.000 0.431 502 A N 0.374 123.234 122.820 0.067 0.000 1.896 502 A HA -0.212 4.109 4.320 0.001 0.000 0.220 502 A C 2.390 180.020 177.584 0.076 0.000 1.206 502 A CA 2.353 54.416 52.037 0.044 0.000 0.647 502 A CB -1.013 17.995 19.000 0.014 0.000 0.828 502 A HN 0.314 nan 8.150 nan 0.000 0.455 503 V N -0.098 119.886 119.914 0.116 0.000 2.453 503 V HA -0.318 3.803 4.120 0.001 0.000 0.252 503 V C 2.659 178.860 176.094 0.179 0.000 1.068 503 V CA 2.361 64.751 62.300 0.150 0.000 1.070 503 V CB -0.899 31.065 31.823 0.235 0.000 0.664 503 V HN 0.515 nan 8.190 nan 0.000 0.461 504 R N -0.117 120.491 120.500 0.180 0.000 2.062 504 R HA -0.076 4.265 4.340 0.001 0.000 0.231 504 R C 2.547 178.944 176.300 0.161 0.000 1.136 504 R CA 1.422 57.630 56.100 0.180 0.000 0.948 504 R CB -0.715 29.695 30.300 0.184 0.000 0.845 504 R HN 0.520 nan 8.270 nan 0.000 0.430 505 A N 0.950 123.862 122.820 0.154 0.000 1.903 505 A HA -0.178 4.143 4.320 0.001 0.000 0.219 505 A C 2.380 180.133 177.584 0.281 0.000 1.191 505 A CA 1.908 54.073 52.037 0.213 0.000 0.638 505 A CB -0.814 18.294 19.000 0.179 0.000 0.823 505 A HN 0.149 nan 8.150 nan 0.000 0.451 506 V N -1.712 118.317 119.914 0.192 0.000 2.392 506 V HA -0.255 3.866 4.120 0.001 0.000 0.249 506 V C 2.232 178.216 176.094 -0.184 0.000 1.059 506 V CA 2.102 64.416 62.300 0.024 0.000 1.051 506 V CB -0.893 30.762 31.823 -0.280 0.000 0.658 506 V HN 0.583 nan 8.190 nan 0.000 0.455 507 F N 0.684 120.551 119.950 -0.138 0.000 2.512 507 F HA -0.009 4.519 4.527 0.001 0.000 0.296 507 F C 2.286 178.026 175.800 -0.100 0.000 1.110 507 F CA 0.989 58.838 58.000 -0.252 0.000 1.446 507 F CB -0.074 38.471 39.000 -0.758 0.000 1.092 507 F HN 0.325 nan 8.300 nan 0.000 0.554 508 E N -0.309 119.961 120.200 0.117 0.000 2.502 508 E HA -0.028 4.322 4.350 0.001 0.000 0.194 508 E C 0.655 177.267 176.600 0.020 0.000 1.062 508 E CA 0.530 56.983 56.400 0.088 0.000 0.867 508 E CB -0.117 29.643 29.700 0.101 0.000 0.888 508 E HN 0.326 nan 8.360 nan 0.000 0.510 509 E N 1.393 121.577 120.200 -0.027 0.000 2.693 509 E HA 0.005 4.356 4.350 0.001 0.000 0.214 509 E C 0.838 177.297 176.600 -0.235 0.000 0.990 509 E CA 0.003 56.289 56.400 -0.190 0.000 1.047 509 E CB 0.644 30.125 29.700 -0.365 0.000 1.039 509 E HN 0.422 nan 8.360 nan 0.000 0.475 510 K N 1.610 121.966 120.400 -0.073 0.000 2.444 510 K HA -0.202 4.119 4.320 0.001 0.000 0.200 510 K C 1.488 178.023 176.600 -0.109 0.000 1.045 510 K CA 1.508 57.779 56.287 -0.027 0.000 0.934 510 K CB 0.019 32.546 32.500 0.046 0.000 0.756 510 K HN 0.009 nan 8.250 nan 0.000 0.477 511 E N 2.130 122.208 120.200 -0.202 0.000 2.076 511 E HA -0.172 4.179 4.350 0.001 0.000 0.190 511 E C 1.721 178.107 176.600 -0.356 0.000 0.979 511 E CA 0.740 57.014 56.400 -0.210 0.000 0.807 511 E CB -0.379 29.218 29.700 -0.172 0.000 0.761 511 E HN 0.450 nan 8.360 nan 0.000 0.454 512 R N 0.212 120.313 120.500 -0.664 0.000 2.249 512 R HA -0.022 4.319 4.340 0.001 0.000 0.230 512 R C 0.397 176.124 176.300 -0.955 0.000 1.121 512 R CA 0.932 56.464 56.100 -0.946 0.000 0.997 512 R CB -0.375 29.021 30.300 -1.507 0.000 0.867 512 R HN 0.192 nan 8.270 nan 0.000 0.465 513 F N 0.943 120.780 119.950 -0.189 0.000 2.471 513 F HA 0.295 4.822 4.527 0.001 0.000 0.318 513 F C -1.479 174.247 175.800 -0.123 0.000 1.308 513 F CA -2.429 55.473 58.000 -0.164 0.000 1.162 513 F CB 1.140 40.010 39.000 -0.217 0.000 1.383 513 F HN -0.184 nan 8.300 nan 0.000 0.552 514 P HA -0.189 nan 4.420 nan 0.000 0.218 514 P C 1.612 178.925 177.300 0.022 0.000 1.146 514 P CA 1.494 64.596 63.100 0.004 0.000 0.813 514 P CB 0.225 31.914 31.700 -0.018 0.000 0.778 515 G N -0.552 108.268 108.800 0.033 0.000 2.744 515 G HA2 -0.020 3.940 3.960 0.001 0.000 0.211 515 G HA3 -0.020 3.940 3.960 0.001 0.000 0.211 515 G C 0.571 175.473 174.900 0.004 0.000 1.143 515 G CA -0.221 44.888 45.100 0.015 0.000 0.788 515 G HN 0.225 nan 8.290 nan 0.000 0.534 516 L N 0.987 122.217 121.223 0.011 0.000 2.485 516 L HA 0.298 4.638 4.340 0.001 0.000 0.275 516 L C 0.960 177.847 176.870 0.028 0.000 1.207 516 L CA 0.333 55.158 54.840 -0.025 0.000 0.855 516 L CB 1.397 43.422 42.059 -0.057 0.000 1.114 516 L HN -0.044 nan 8.230 nan 0.000 0.485 517 V N 2.240 122.184 119.914 0.049 0.000 3.945 517 V HA 0.488 4.608 4.120 0.001 0.000 0.196 517 V C -0.089 176.118 176.094 0.187 0.000 1.110 517 V CA -0.018 62.340 62.300 0.097 0.000 1.411 517 V CB 0.310 32.176 31.823 0.072 0.000 1.707 517 V HN 0.862 nan 8.190 nan 0.000 0.477 518 D N -1.422 119.101 120.400 0.205 0.000 2.692 518 D HA 0.348 4.989 4.640 0.001 0.000 0.290 518 D C -1.280 175.172 176.300 0.254 0.000 1.281 518 D CA -0.048 54.118 54.000 0.277 0.000 0.804 518 D CB 2.348 43.255 40.800 0.177 0.000 1.331 518 D HN 0.249 nan 8.370 nan 0.000 0.432 519 V N 0.023 120.065 119.914 0.213 0.000 2.775 519 V HA 0.256 4.376 4.120 0.001 0.000 0.299 519 V C 1.874 178.075 176.094 0.178 0.000 1.062 519 V CA -0.620 61.792 62.300 0.187 0.000 1.063 519 V CB 0.852 32.754 31.823 0.130 0.000 0.994 519 V HN 0.479 nan 8.190 nan 0.000 0.483 520 V N 3.312 123.336 119.914 0.184 0.000 2.277 520 V HA -0.283 3.838 4.120 0.001 0.000 0.253 520 V C 2.854 179.085 176.094 0.229 0.000 1.067 520 V CA 3.056 65.483 62.300 0.211 0.000 1.047 520 V CB -0.910 31.033 31.823 0.200 0.000 0.649 520 V HN 1.286 nan 8.190 nan 0.000 0.447 521 S N 0.106 115.901 115.700 0.158 0.000 2.493 521 S HA -0.173 4.298 4.470 0.001 0.000 0.243 521 S C 1.387 176.071 174.600 0.141 0.000 0.991 521 S CA 1.604 59.828 58.200 0.041 0.000 0.957 521 S CB -0.510 62.609 63.200 -0.135 0.000 0.756 521 S HN 0.688 nan 8.310 nan 0.000 0.521 522 N N 0.286 119.083 118.700 0.161 0.000 2.236 522 N HA 0.283 5.023 4.740 0.001 0.000 0.196 522 N C 0.261 175.870 175.510 0.165 0.000 1.114 522 N CA 0.220 53.352 53.050 0.135 0.000 0.859 522 N CB 0.446 38.968 38.487 0.059 0.000 0.982 522 N HN 0.348 nan 8.380 nan 0.000 0.493 523 L N -0.230 121.126 121.223 0.222 0.000 2.766 523 L HA 0.360 4.700 4.340 0.001 0.000 0.242 523 L C -0.014 176.993 176.870 0.228 0.000 1.136 523 L CA 0.082 55.061 54.840 0.231 0.000 0.933 523 L CB 0.218 42.438 42.059 0.268 0.000 1.241 523 L HN -0.107 nan 8.230 nan 0.000 0.522 524 I N -0.319 120.388 120.570 0.229 0.000 2.499 524 I HA 0.302 4.473 4.170 0.001 0.000 0.296 524 I C 0.268 176.299 176.117 -0.142 0.000 0.992 524 I CA -0.270 61.019 61.300 -0.018 0.000 1.297 524 I CB 1.145 39.252 38.000 0.178 0.000 1.410 524 I HN -0.062 nan 8.210 nan 0.000 0.507 525 E N 4.583 124.575 120.200 -0.346 0.000 2.155 525 E HA 0.676 5.027 4.350 0.001 0.000 0.264 525 E C -1.513 174.873 176.600 -0.357 0.000 0.886 525 E CA -0.315 55.918 56.400 -0.279 0.000 0.752 525 E CB 1.311 30.880 29.700 -0.218 0.000 1.133 525 E HN 0.358 nan 8.360 nan 0.000 0.414 526 V N 3.788 123.479 119.914 -0.371 0.000 3.012 526 V HA 0.356 4.476 4.120 0.001 0.000 0.307 526 V C -1.304 174.653 176.094 -0.229 0.000 1.166 526 V CA -0.869 61.220 62.300 -0.353 0.000 0.974 526 V CB 2.348 33.845 31.823 -0.542 0.000 1.040 526 V HN 0.687 nan 8.190 nan 0.000 0.428 527 D N 3.281 123.626 120.400 -0.092 0.000 2.350 527 D HA 0.142 4.782 4.640 0.001 0.000 0.249 527 D C 1.001 177.263 176.300 -0.063 0.000 1.119 527 D CA 0.201 54.180 54.000 -0.035 0.000 0.886 527 D CB 1.786 42.615 40.800 0.049 0.000 1.195 527 D HN 0.751 nan 8.370 nan 0.000 0.437 528 E N 2.292 122.461 120.200 -0.052 0.000 2.197 528 E HA -0.295 4.055 4.350 0.001 0.000 0.205 528 E C 1.151 177.697 176.600 -0.090 0.000 1.029 528 E CA 1.647 58.020 56.400 -0.045 0.000 0.828 528 E CB 0.291 30.009 29.700 0.030 0.000 0.737 528 E HN 0.410 nan 8.360 nan 0.000 0.464 529 K N -0.343 119.949 120.400 -0.180 0.000 1.965 529 K HA -0.181 4.139 4.320 0.001 0.000 0.220 529 K C 2.023 178.434 176.600 -0.316 0.000 1.046 529 K CA 1.987 58.065 56.287 -0.350 0.000 0.974 529 K CB -0.634 31.438 32.500 -0.713 0.000 0.738 529 K HN 0.236 nan 8.250 nan 0.000 0.444 530 Y N 1.738 121.987 120.300 -0.084 0.000 2.716 530 Y HA -0.137 4.414 4.550 0.001 0.000 0.302 530 Y C 2.600 178.439 175.900 -0.103 0.000 1.160 530 Y CA 0.349 58.390 58.100 -0.099 0.000 1.362 530 Y CB -0.397 37.980 38.460 -0.139 0.000 0.988 530 Y HN 0.198 nan 8.280 nan 0.000 0.546 531 S N 0.924 116.615 115.700 -0.014 0.000 2.380 531 S HA -0.283 4.187 4.470 0.001 0.000 0.229 531 S C 2.048 176.735 174.600 0.145 0.000 1.050 531 S CA 1.905 60.095 58.200 -0.015 0.000 1.100 531 S CB -0.491 62.714 63.200 0.008 0.000 0.984 531 S HN 0.640 nan 8.310 nan 0.000 0.434 532 L N 0.514 121.798 121.223 0.101 0.000 2.156 532 L HA 0.067 4.407 4.340 0.001 0.000 0.208 532 L C 2.563 179.503 176.870 0.115 0.000 1.095 532 L CA 1.207 56.114 54.840 0.113 0.000 0.770 532 L CB -0.701 41.390 42.059 0.055 0.000 0.914 532 L HN 0.459 nan 8.230 nan 0.000 0.439 533 A N -0.331 122.549 122.820 0.099 0.000 1.859 533 A HA -0.227 4.094 4.320 0.001 0.000 0.217 533 A C 2.191 179.847 177.584 0.120 0.000 1.198 533 A CA 2.261 54.355 52.037 0.096 0.000 0.629 533 A CB -1.192 17.877 19.000 0.115 0.000 0.830 533 A HN 0.266 nan 8.150 nan 0.000 0.446 534 V N 0.127 120.121 119.914 0.132 0.000 2.324 534 V HA -0.283 3.837 4.120 0.001 0.000 0.250 534 V C 2.883 179.177 176.094 0.333 0.000 1.060 534 V CA 2.531 64.948 62.300 0.195 0.000 1.042 534 V CB -1.004 30.881 31.823 0.102 0.000 0.650 534 V HN 0.777 nan 8.190 nan 0.000 0.450 535 S N 0.540 116.463 115.700 0.371 0.000 2.377 535 S HA -0.233 4.237 4.470 0.001 0.000 0.224 535 S C 2.137 176.821 174.600 0.140 0.000 1.042 535 S CA 2.664 61.013 58.200 0.247 0.000 1.086 535 S CB -0.620 62.683 63.200 0.172 0.000 0.995 535 S HN 0.669 nan 8.310 nan 0.000 0.428 536 V N 0.434 120.415 119.914 0.112 0.000 2.594 536 V HA -0.015 4.105 4.120 0.001 0.000 0.253 536 V C 2.289 178.435 176.094 0.086 0.000 1.069 536 V CA 1.969 64.314 62.300 0.074 0.000 1.082 536 V CB -1.041 30.815 31.823 0.055 0.000 0.680 536 V HN 0.562 nan 8.190 nan 0.000 0.469 537 L N -1.044 120.260 121.223 0.134 0.000 2.362 537 L HA 0.010 4.351 4.340 0.001 0.000 0.219 537 L C 2.338 179.292 176.870 0.140 0.000 1.134 537 L CA 1.128 56.061 54.840 0.154 0.000 0.807 537 L CB -0.172 42.037 42.059 0.250 0.000 0.927 537 L HN 0.368 nan 8.230 nan 0.000 0.447 538 L N -1.922 119.386 121.223 0.142 0.000 2.296 538 L HA 0.276 4.616 4.340 0.001 0.000 0.193 538 L C 1.675 178.573 176.870 0.046 0.000 1.123 538 L CA 0.714 55.608 54.840 0.090 0.000 0.805 538 L CB -0.772 41.360 42.059 0.123 0.000 1.004 538 L HN 0.329 nan 8.230 nan 0.000 0.478 539 G N -0.079 108.744 108.800 0.038 0.000 2.650 539 G HA2 -0.312 3.649 3.960 0.001 0.000 0.264 539 G HA3 -0.312 3.649 3.960 0.001 0.000 0.264 539 G C 0.868 175.773 174.900 0.009 0.000 1.263 539 G CA 0.081 45.190 45.100 0.015 0.000 0.960 539 G HN 0.455 nan 8.290 nan 0.000 0.548 540 G N -0.541 108.268 108.800 0.015 0.000 2.511 540 G HA2 0.224 4.184 3.960 0.001 0.000 0.217 540 G HA3 0.224 4.184 3.960 0.001 0.000 0.217 540 G C 1.649 176.578 174.900 0.049 0.000 1.133 540 G CA 2.219 47.334 45.100 0.025 0.000 0.792 540 G HN 1.248 nan 8.290 nan 0.000 0.539 541 T N 1.531 116.115 114.554 0.050 0.000 3.025 541 T HA 0.092 4.443 4.350 0.001 0.000 0.270 541 T C 2.630 177.386 174.700 0.094 0.000 1.126 541 T CA 0.902 63.047 62.100 0.075 0.000 1.105 541 T CB -0.083 68.820 68.868 0.059 0.000 0.884 541 T HN 0.357 nan 8.240 nan 0.000 0.522 542 A N 2.323 125.187 122.820 0.073 0.000 1.933 542 A HA -0.156 4.164 4.320 0.001 0.000 0.218 542 A C 2.037 179.715 177.584 0.158 0.000 1.175 542 A CA 1.205 53.285 52.037 0.072 0.000 0.628 542 A CB -0.431 18.556 19.000 -0.022 0.000 0.814 542 A HN 0.723 nan 8.150 nan 0.000 0.444 543 Q N -0.072 119.838 119.800 0.183 0.000 2.225 543 Q HA 0.282 4.623 4.340 0.001 0.000 0.259 543 Q C -0.542 175.581 176.000 0.205 0.000 0.872 543 Q CA -0.400 55.583 55.803 0.300 0.000 1.042 543 Q CB -0.419 28.575 28.738 0.428 0.000 1.142 543 Q HN 0.608 nan 8.270 nan 0.000 0.463 544 N N 0.935 119.726 118.700 0.151 0.000 2.530 544 N HA 0.236 4.977 4.740 0.001 0.000 0.273 544 N C -1.006 174.565 175.510 0.102 0.000 1.173 544 N CA -0.416 52.695 53.050 0.103 0.000 0.967 544 N CB 0.773 39.315 38.487 0.091 0.000 1.109 544 N HN 0.142 nan 8.380 nan 0.000 0.453 545 I N 2.418 123.020 120.570 0.053 0.000 2.315 545 I HA 0.102 4.273 4.170 0.001 0.000 0.291 545 I C -0.041 176.070 176.117 -0.009 0.000 1.006 545 I CA -0.326 61.000 61.300 0.043 0.000 1.265 545 I CB 1.318 39.284 38.000 -0.057 0.000 1.387 545 I HN 0.165 nan 8.210 nan 0.000 0.475 546 V N 7.657 127.587 119.914 0.027 0.000 2.461 546 V HA 0.478 4.599 4.120 0.001 0.000 0.275 546 V C 0.116 176.192 176.094 -0.029 0.000 1.047 546 V CA -0.400 61.890 62.300 -0.016 0.000 0.955 546 V CB 1.326 33.161 31.823 0.019 0.000 0.988 546 V HN 0.556 nan 8.190 nan 0.000 0.471 547 V N 3.899 123.774 119.914 -0.066 0.000 3.001 547 V HA 0.655 4.775 4.120 0.001 0.000 0.314 547 V C 0.872 176.934 176.094 -0.052 0.000 1.099 547 V CA -0.937 61.325 62.300 -0.063 0.000 0.989 547 V CB 2.159 33.925 31.823 -0.095 0.000 1.040 547 V HN 0.603 nan 8.190 nan 0.000 0.434 548 R N 1.803 122.283 120.500 -0.034 0.000 2.075 548 R HA 0.050 4.391 4.340 0.001 0.000 0.232 548 R C 0.384 176.663 176.300 -0.035 0.000 1.126 548 R CA 1.778 57.862 56.100 -0.027 0.000 0.963 548 R CB -0.660 29.633 30.300 -0.011 0.000 0.858 548 R HN 1.040 nan 8.270 nan 0.000 0.435 549 N N -3.091 115.587 118.700 -0.037 0.000 2.647 549 N HA 0.110 4.851 4.740 0.001 0.000 0.266 549 N C 0.510 175.995 175.510 -0.042 0.000 1.373 549 N CA -0.598 52.430 53.050 -0.036 0.000 0.807 549 N CB 1.008 39.482 38.487 -0.023 0.000 1.513 549 N HN -0.335 nan 8.380 nan 0.000 0.505 550 V N 0.258 120.148 119.914 -0.039 0.000 2.469 550 V HA -0.235 3.885 4.120 0.001 0.000 0.251 550 V C 0.935 177.011 176.094 -0.031 0.000 1.064 550 V CA 2.175 64.452 62.300 -0.039 0.000 1.066 550 V CB -1.039 30.766 31.823 -0.031 0.000 0.667 550 V HN 0.709 nan 8.190 nan 0.000 0.461 551 D N 0.014 120.402 120.400 -0.019 0.000 2.097 551 D HA -0.146 4.494 4.640 0.001 0.000 0.195 551 D C 2.249 178.549 176.300 -0.001 0.000 0.989 551 D CA 1.786 55.782 54.000 -0.006 0.000 0.827 551 D CB -0.486 40.314 40.800 -0.000 0.000 0.966 551 D HN 0.381 nan 8.370 nan 0.000 0.456 552 T N 0.265 114.815 114.554 -0.008 0.000 2.759 552 T HA -0.177 4.173 4.350 0.001 0.000 0.269 552 T C 2.032 176.687 174.700 -0.075 0.000 1.042 552 T CA 1.321 63.417 62.100 -0.006 0.000 1.140 552 T CB -0.419 68.434 68.868 -0.024 0.000 0.864 552 T HN 0.226 nan 8.240 nan 0.000 0.455 553 A N 1.941 124.712 122.820 -0.082 0.000 1.858 553 A HA -0.118 4.202 4.320 0.001 0.000 0.216 553 A C 2.300 179.835 177.584 -0.081 0.000 1.190 553 A CA 1.530 53.503 52.037 -0.107 0.000 0.617 553 A CB -0.471 18.478 19.000 -0.085 0.000 0.827 553 A HN 0.431 nan 8.150 nan 0.000 0.443 554 K N -0.328 120.048 120.400 -0.040 0.000 2.063 554 K HA -0.130 4.190 4.320 0.001 0.000 0.208 554 K C 2.327 178.935 176.600 0.013 0.000 1.048 554 K CA 1.148 57.427 56.287 -0.014 0.000 0.928 554 K CB -0.377 32.122 32.500 -0.002 0.000 0.713 554 K HN 0.460 nan 8.250 nan 0.000 0.442 555 A N 1.671 124.513 122.820 0.037 0.000 1.865 555 A HA -0.196 4.124 4.320 0.001 0.000 0.217 555 A C 2.144 179.819 177.584 0.151 0.000 1.191 555 A CA 1.531 53.651 52.037 0.138 0.000 0.623 555 A CB -0.670 18.473 19.000 0.238 0.000 0.826 555 A HN 0.191 nan 8.150 nan 0.000 0.444 556 I N -0.377 120.121 120.570 -0.119 0.000 2.179 556 I HA -0.216 3.955 4.170 0.001 0.000 0.242 556 I C 2.337 178.424 176.117 -0.051 0.000 1.088 556 I CA 1.270 62.385 61.300 -0.307 0.000 1.357 556 I CB -0.455 37.206 38.000 -0.566 0.000 1.051 556 I HN 0.156 nan 8.210 nan 0.000 0.409 557 V N 0.655 120.533 119.914 -0.060 0.000 2.392 557 V HA -0.286 3.835 4.120 0.001 0.000 0.249 557 V C 2.474 178.570 176.094 0.003 0.000 1.059 557 V CA 2.054 64.332 62.300 -0.036 0.000 1.051 557 V CB -0.664 31.138 31.823 -0.036 0.000 0.658 557 V HN 0.404 nan 8.190 nan 0.000 0.455 558 E N -0.095 120.136 120.200 0.051 0.000 2.072 558 E HA -0.167 4.183 4.350 0.001 0.000 0.190 558 E C 1.869 178.540 176.600 0.119 0.000 0.982 558 E CA 1.090 57.533 56.400 0.072 0.000 0.803 558 E CB -0.420 29.333 29.700 0.089 0.000 0.755 558 E HN 0.504 nan 8.360 nan 0.000 0.453 559 F N 0.876 120.858 119.950 0.052 0.000 2.091 559 F HA -0.185 4.343 4.527 0.001 0.000 0.299 559 F C 1.742 177.565 175.800 0.038 0.000 1.103 559 F CA 1.586 59.639 58.000 0.089 0.000 1.228 559 F CB -0.566 38.579 39.000 0.242 0.000 0.984 559 F HN 0.053 nan 8.300 nan 0.000 0.477 560 L N 0.088 121.147 121.223 -0.272 0.000 2.056 560 L HA -0.213 4.127 4.340 0.001 0.000 0.207 560 L C 2.576 179.298 176.870 -0.246 0.000 1.078 560 L CA 1.748 56.354 54.840 -0.390 0.000 0.749 560 L CB -0.750 41.192 42.059 -0.195 0.000 0.901 560 L HN 0.087 nan 8.230 nan 0.000 0.433 561 K N -0.717 119.605 120.400 -0.129 0.000 2.211 561 K HA -0.194 4.127 4.320 0.001 0.000 0.204 561 K C 2.255 178.805 176.600 -0.083 0.000 1.047 561 K CA 1.003 57.240 56.287 -0.083 0.000 0.935 561 K CB 0.186 32.661 32.500 -0.042 0.000 0.728 561 K HN 0.252 nan 8.250 nan 0.000 0.452 562 Q N 0.268 120.010 119.800 -0.097 0.000 1.984 562 Q HA -0.058 4.282 4.340 0.001 0.000 0.196 562 Q C 1.286 177.225 176.000 -0.101 0.000 0.975 562 Q CA 1.492 57.254 55.803 -0.069 0.000 0.827 562 Q CB -0.353 28.373 28.738 -0.020 0.000 0.894 562 Q HN 0.340 nan 8.270 nan 0.000 0.438 563 N N 1.407 119.994 118.700 -0.188 0.000 2.434 563 N HA -0.010 4.730 4.740 0.001 0.000 0.196 563 N C -0.663 174.754 175.510 -0.156 0.000 1.183 563 N CA 0.073 53.018 53.050 -0.176 0.000 0.849 563 N CB 0.083 38.416 38.487 -0.256 0.000 0.992 563 N HN 0.203 nan 8.380 nan 0.000 0.460 564 E N -0.791 119.323 120.200 -0.142 0.000 2.294 564 E HA -0.298 4.053 4.350 0.001 0.000 0.228 564 E C 0.244 176.780 176.600 -0.108 0.000 1.253 564 E CA 0.300 56.637 56.400 -0.105 0.000 0.716 564 E CB -1.080 28.580 29.700 -0.066 0.000 1.184 564 E HN 0.587 nan 8.360 nan 0.000 0.374 565 A N 0.290 123.013 122.820 -0.163 0.000 2.235 565 A HA 0.367 4.687 4.320 0.001 0.000 0.208 565 A C 1.134 178.669 177.584 -0.083 0.000 1.172 565 A CA 1.207 53.165 52.037 -0.132 0.000 0.786 565 A CB 0.135 19.010 19.000 -0.208 0.000 0.804 565 A HN 0.827 nan 8.150 nan 0.000 0.479 566 G N -1.076 107.678 108.800 -0.078 0.000 2.462 566 G HA2 0.010 3.971 3.960 0.001 0.000 0.685 566 G HA3 0.010 3.971 3.960 0.001 0.000 0.685 566 G C -0.670 174.201 174.900 -0.049 0.000 1.295 566 G CA -0.721 44.352 45.100 -0.046 0.000 0.941 566 G HN 0.542 nan 8.290 nan 0.000 0.554 567 R N -1.018 119.466 120.500 -0.027 0.000 2.720 567 R HA 0.840 5.181 4.340 0.001 0.000 0.272 567 R C 0.140 176.433 176.300 -0.011 0.000 0.991 567 R CA -0.347 55.739 56.100 -0.025 0.000 1.010 567 R CB 2.012 32.302 30.300 -0.016 0.000 1.141 567 R HN 1.563 nan 8.270 nan 0.000 0.494 568 V N -2.625 117.278 119.914 -0.018 0.000 3.232 568 V HA 0.595 4.716 4.120 0.001 0.000 0.303 568 V C -0.917 175.170 176.094 -0.012 0.000 1.311 568 V CA -0.759 61.537 62.300 -0.006 0.000 1.061 568 V CB 2.355 34.163 31.823 -0.024 0.000 1.085 568 V HN 0.715 nan 8.190 nan 0.000 0.447 569 T N 3.096 117.652 114.554 0.003 0.000 2.786 569 T HA 0.708 5.058 4.350 0.001 0.000 0.283 569 T C -0.385 174.303 174.700 -0.020 0.000 0.992 569 T CA -0.058 62.042 62.100 -0.000 0.000 0.954 569 T CB 0.774 69.659 68.868 0.028 0.000 0.934 569 T HN 0.652 nan 8.240 nan 0.000 0.440 570 I N 3.603 124.142 120.570 -0.051 0.000 2.392 570 I HA 0.424 4.595 4.170 0.001 0.000 0.295 570 I C -0.407 175.646 176.117 -0.107 0.000 0.985 570 I CA -0.905 60.344 61.300 -0.085 0.000 1.221 570 I CB 1.540 39.474 38.000 -0.110 0.000 1.366 570 I HN 0.358 nan 8.210 nan 0.000 0.467 571 L N 8.000 129.139 121.223 -0.140 0.000 2.356 571 L HA 0.392 4.732 4.340 0.001 0.000 0.264 571 L C -2.353 174.391 176.870 -0.210 0.000 1.029 571 L CA -1.734 52.961 54.840 -0.242 0.000 0.897 571 L CB 1.011 42.869 42.059 -0.335 0.000 1.256 571 L HN 0.279 nan 8.230 nan 0.000 0.444 572 P HA 0.126 nan 4.420 nan 0.000 0.282 572 P C 0.866 178.079 177.300 -0.146 0.000 1.262 572 P CA -0.334 62.685 63.100 -0.135 0.000 0.773 572 P CB 1.578 33.216 31.700 -0.103 0.000 0.879 573 L N 2.346 123.500 121.223 -0.115 0.000 2.261 573 L HA -0.151 4.190 4.340 0.001 0.000 0.216 573 L C 1.791 178.615 176.870 -0.077 0.000 1.114 573 L CA 1.530 56.309 54.840 -0.102 0.000 0.777 573 L CB -0.630 41.389 42.059 -0.067 0.000 0.910 573 L HN 0.459 nan 8.230 nan 0.000 0.440 574 D N -0.947 119.414 120.400 -0.064 0.000 2.325 574 D HA -0.055 4.586 4.640 0.001 0.000 0.225 574 D C 1.546 177.819 176.300 -0.045 0.000 1.096 574 D CA 0.199 54.173 54.000 -0.044 0.000 0.844 574 D CB 0.778 41.558 40.800 -0.033 0.000 0.925 574 D HN 0.286 nan 8.370 nan 0.000 0.513 575 L N 0.234 121.417 121.223 -0.066 0.000 2.815 575 L HA 0.259 4.600 4.340 0.001 0.000 0.241 575 L C 0.060 176.894 176.870 -0.059 0.000 1.047 575 L CA -0.047 54.760 54.840 -0.056 0.000 0.939 575 L CB 0.054 42.076 42.059 -0.061 0.000 1.490 575 L HN -0.042 nan 8.230 nan 0.000 0.510 576 I N 0.119 120.615 120.570 -0.125 0.000 2.754 576 I HA 0.271 4.441 4.170 0.001 0.000 0.285 576 I C 0.006 176.131 176.117 0.014 0.000 1.166 576 I CA -0.062 61.155 61.300 -0.138 0.000 1.417 576 I CB -0.145 37.538 38.000 -0.529 0.000 1.382 576 I HN 0.184 nan 8.210 nan 0.000 0.588 577 D N 3.477 123.970 120.400 0.155 0.000 2.277 577 D HA 0.508 5.149 4.640 0.001 0.000 0.249 577 D C 0.867 177.309 176.300 0.237 0.000 1.134 577 D CA -0.254 53.844 54.000 0.163 0.000 0.863 577 D CB 1.333 42.220 40.800 0.145 0.000 1.143 577 D HN 0.830 nan 8.370 nan 0.000 0.458 578 G N 2.134 111.041 108.800 0.178 0.000 3.277 578 G HA2 0.065 4.026 3.960 0.001 0.000 0.243 578 G HA3 0.065 4.026 3.960 0.001 0.000 0.243 578 G C 0.353 175.431 174.900 0.297 0.000 1.107 578 G CA -0.070 45.163 45.100 0.222 0.000 0.771 578 G HN 0.555 nan 8.290 nan 0.000 0.544 579 S N 0.608 116.427 115.700 0.199 0.000 2.568 579 S HA 0.614 5.084 4.470 0.001 0.000 0.282 579 S C -0.367 174.381 174.600 0.247 0.000 1.338 579 S CA -0.353 57.927 58.200 0.133 0.000 1.045 579 S CB 0.541 63.760 63.200 0.032 0.000 0.873 579 S HN 0.830 nan 8.310 nan 0.000 0.516 580 F N -0.717 119.256 119.950 0.039 0.000 2.665 580 F HA 0.719 5.246 4.527 0.001 0.000 0.308 580 F C -1.432 174.398 175.800 0.049 0.000 1.112 580 F CA -1.387 56.641 58.000 0.048 0.000 0.972 580 F CB 0.613 39.653 39.000 0.066 0.000 1.295 580 F HN 0.615 nan 8.300 nan 0.000 0.440 581 N N 0.937 119.722 118.700 0.141 0.000 2.272 581 N HA 0.695 5.435 4.740 0.001 0.000 0.305 581 N C -1.488 174.134 175.510 0.186 0.000 1.103 581 N CA -1.019 52.063 53.050 0.054 0.000 0.791 581 N CB 1.848 40.348 38.487 0.021 0.000 1.356 581 N HN 0.744 nan 8.380 nan 0.000 0.486 582 R N 0.302 120.872 120.500 0.116 0.000 2.540 582 R HA 0.620 4.961 4.340 0.001 0.000 0.287 582 R C -0.912 175.453 176.300 0.108 0.000 0.980 582 R CA -0.522 55.664 56.100 0.143 0.000 0.966 582 R CB 0.655 30.950 30.300 -0.009 0.000 1.106 582 R HN 0.681 nan 8.270 nan 0.000 0.480 583 I N 0.400 121.053 120.570 0.139 0.000 2.530 583 I HA 0.323 4.494 4.170 0.001 0.000 0.297 583 I C 0.065 176.217 176.117 0.059 0.000 1.011 583 I CA -0.362 60.987 61.300 0.083 0.000 1.107 583 I CB 2.043 40.073 38.000 0.050 0.000 1.285 583 I HN 0.428 nan 8.210 nan 0.000 0.436 584 S N 3.195 118.927 115.700 0.054 0.000 2.548 584 S HA 0.496 4.966 4.470 0.001 0.000 0.277 584 S C 1.140 175.760 174.600 0.034 0.000 1.315 584 S CA 0.551 58.768 58.200 0.029 0.000 1.050 584 S CB 0.194 63.410 63.200 0.027 0.000 0.918 584 S HN 1.223 nan 8.310 nan 0.000 0.497 585 G N 4.058 112.852 108.800 -0.011 0.000 2.234 585 G HA2 -0.229 3.731 3.960 0.001 0.000 0.260 585 G HA3 -0.229 3.731 3.960 0.001 0.000 0.260 585 G C 0.789 175.642 174.900 -0.080 0.000 0.987 585 G CA 0.376 45.465 45.100 -0.019 0.000 0.625 585 G HN 0.677 nan 8.290 nan 0.000 0.532 586 L N 1.187 122.321 121.223 -0.148 0.000 2.042 586 L HA -0.119 4.221 4.340 0.001 0.000 0.210 586 L C 3.055 179.488 176.870 -0.728 0.000 1.076 586 L CA 2.468 57.103 54.840 -0.341 0.000 0.749 586 L CB -0.303 41.546 42.059 -0.351 0.000 0.893 586 L HN 0.650 nan 8.230 nan 0.000 0.432 587 E N -0.650 119.040 120.200 -0.850 0.000 2.333 587 E HA -0.205 4.146 4.350 0.001 0.000 0.198 587 E C 0.656 176.998 176.600 -0.431 0.000 1.007 587 E CA 0.846 56.571 56.400 -1.124 0.000 0.845 587 E CB -0.549 28.864 29.700 -0.478 0.000 0.766 587 E HN 0.547 nan 8.360 nan 0.000 0.507 588 N N 1.072 119.628 118.700 -0.240 0.000 2.279 588 N HA 0.072 4.812 4.740 0.001 0.000 0.226 588 N C -0.352 175.147 175.510 -0.018 0.000 1.126 588 N CA 0.020 53.026 53.050 -0.073 0.000 0.846 588 N CB 0.626 39.091 38.487 -0.037 0.000 1.050 588 N HN 0.196 nan 8.380 nan 0.000 0.502 589 E N 0.686 120.871 120.200 -0.024 0.000 2.248 589 E HA 0.236 4.587 4.350 0.001 0.000 0.272 589 E C -0.079 176.588 176.600 0.112 0.000 1.008 589 E CA -0.688 55.753 56.400 0.069 0.000 0.856 589 E CB 0.779 30.534 29.700 0.091 0.000 1.120 589 E HN -0.146 nan 8.360 nan 0.000 0.397 590 R N 2.106 122.666 120.500 0.100 0.000 2.513 590 R HA 0.105 4.446 4.340 0.001 0.000 0.333 590 R C 0.669 177.027 176.300 0.098 0.000 0.925 590 R CA 1.126 57.279 56.100 0.088 0.000 1.072 590 R CB -0.838 29.503 30.300 0.068 0.000 0.914 590 R HN 0.874 nan 8.270 nan 0.000 0.408 591 G N 3.024 111.880 108.800 0.094 0.000 2.148 591 G HA2 -0.327 3.633 3.960 0.001 0.000 0.254 591 G HA3 -0.327 3.633 3.960 0.001 0.000 0.254 591 G C 0.252 175.201 174.900 0.081 0.000 0.981 591 G CA 0.109 45.252 45.100 0.071 0.000 0.670 591 G HN 0.586 nan 8.290 nan 0.000 0.528 592 F N 0.068 120.007 119.950 -0.018 0.000 2.633 592 F HA 0.367 4.895 4.527 0.001 0.000 0.338 592 F C 1.337 177.116 175.800 -0.033 0.000 1.206 592 F CA 1.531 59.505 58.000 -0.043 0.000 1.378 592 F CB 0.935 39.912 39.000 -0.038 0.000 1.116 592 F HN 0.127 nan 8.300 nan 0.000 0.615 593 V N 1.773 121.099 119.914 -0.980 0.000 3.869 593 V HA 0.383 4.503 4.120 0.001 0.000 0.310 593 V C 0.108 175.818 176.094 -0.640 0.000 1.641 593 V CA 0.148 62.127 62.300 -0.535 0.000 1.269 593 V CB -0.268 31.363 31.823 -0.320 0.000 0.997 593 V HN 1.415 nan 8.190 nan 0.000 0.435 594 G N -0.145 107.852 108.800 -1.338 0.000 2.515 594 G HA2 -0.020 3.941 3.960 0.001 0.000 0.686 594 G HA3 -0.020 3.941 3.960 0.001 0.000 0.686 594 G C -1.111 173.539 174.900 -0.416 0.000 1.274 594 G CA -0.881 43.943 45.100 -0.461 0.000 0.874 594 G HN 0.045 nan 8.290 nan 0.000 0.631 595 Y N 0.753 121.012 120.300 -0.068 0.000 2.319 595 Y HA 0.489 5.040 4.550 0.001 0.000 0.328 595 Y C 1.823 177.645 175.900 -0.130 0.000 1.133 595 Y CA 0.723 58.801 58.100 -0.037 0.000 1.265 595 Y CB 1.524 40.012 38.460 0.046 0.000 1.218 595 Y HN 0.959 nan 8.280 nan 0.000 0.508 596 A N 2.522 125.329 122.820 -0.021 0.000 1.908 596 A HA -0.173 4.148 4.320 0.001 0.000 0.218 596 A C 2.261 179.707 177.584 -0.229 0.000 1.181 596 A CA 1.885 53.854 52.037 -0.113 0.000 0.627 596 A CB -1.025 17.990 19.000 0.025 0.000 0.818 596 A HN 0.744 nan 8.150 nan 0.000 0.445 597 V N 0.802 120.673 119.914 -0.073 0.000 2.453 597 V HA -0.243 3.877 4.120 0.001 0.000 0.252 597 V C 1.450 177.436 176.094 -0.180 0.000 1.068 597 V CA 2.731 64.958 62.300 -0.121 0.000 1.070 597 V CB -0.770 31.014 31.823 -0.064 0.000 0.664 597 V HN 0.568 nan 8.190 nan 0.000 0.461 598 D N -0.109 120.208 120.400 -0.139 0.000 2.392 598 D HA -0.034 4.606 4.640 0.001 0.000 0.228 598 D C 1.127 177.247 176.300 -0.300 0.000 1.003 598 D CA 0.744 54.644 54.000 -0.167 0.000 0.917 598 D CB 0.092 40.833 40.800 -0.100 0.000 0.890 598 D HN 0.437 nan 8.370 nan 0.000 0.532 599 L N -0.353 120.627 121.223 -0.406 0.000 2.910 599 L HA 0.202 4.542 4.340 0.001 0.000 0.252 599 L C -0.063 176.530 176.870 -0.461 0.000 1.195 599 L CA -0.061 54.465 54.840 -0.524 0.000 1.003 599 L CB 0.876 42.576 42.059 -0.598 0.000 1.328 599 L HN -0.297 nan 8.230 nan 0.000 0.540 600 V N -1.336 118.321 119.914 -0.427 0.000 3.114 600 V HA 0.589 4.709 4.120 0.001 0.000 0.308 600 V C -0.532 175.337 176.094 -0.375 0.000 1.168 600 V CA -0.997 61.023 62.300 -0.467 0.000 1.015 600 V CB 3.099 34.545 31.823 -0.629 0.000 1.050 600 V HN -0.135 nan 8.190 nan 0.000 0.433 601 K N 1.619 121.732 120.400 -0.478 0.000 2.371 601 K HA 0.723 5.043 4.320 0.001 0.000 0.251 601 K C -1.707 174.592 176.600 -0.502 0.000 0.934 601 K CA -0.304 55.792 56.287 -0.319 0.000 0.798 601 K CB 2.418 34.805 32.500 -0.189 0.000 1.204 601 K HN 0.522 nan 8.250 nan 0.000 0.427 602 F N 1.808 121.772 119.950 0.024 0.000 2.565 602 F HA 0.306 4.834 4.527 0.001 0.000 0.313 602 F C -1.465 174.360 175.800 0.041 0.000 1.091 602 F CA -1.771 56.258 58.000 0.050 0.000 0.915 602 F CB 1.984 41.028 39.000 0.073 0.000 1.208 602 F HN 0.300 nan 8.300 nan 0.000 0.453 603 P HA -0.008 nan 4.420 nan 0.000 0.246 603 P C 0.735 178.112 177.300 0.129 0.000 1.675 603 P CA 0.920 64.110 63.100 0.150 0.000 0.908 603 P CB -0.125 31.651 31.700 0.127 0.000 1.890 604 S N 1.092 116.873 115.700 0.136 0.000 2.061 604 S HA -0.356 4.115 4.470 0.001 0.000 0.242 604 S C 1.390 176.033 174.600 0.072 0.000 1.092 604 S CA 2.039 60.297 58.200 0.096 0.000 1.865 604 S CB -2.482 60.760 63.200 0.071 0.000 2.426 604 S HN 0.487 nan 8.310 nan 0.000 0.564 605 D N 2.385 122.824 120.400 0.065 0.000 2.390 605 D HA 0.015 4.656 4.640 0.001 0.000 0.235 605 D C 1.299 177.621 176.300 0.036 0.000 1.040 605 D CA 1.033 55.060 54.000 0.045 0.000 0.923 605 D CB -0.379 40.447 40.800 0.043 0.000 0.886 605 D HN 0.718 nan 8.370 nan 0.000 0.532 606 L N -0.244 121.008 121.223 0.048 0.000 3.184 606 L HA 0.179 4.520 4.340 0.001 0.000 0.283 606 L C 1.942 178.746 176.870 -0.109 0.000 1.218 606 L CA -0.253 54.584 54.840 -0.005 0.000 1.028 606 L CB 0.383 42.491 42.059 0.081 0.000 1.400 606 L HN -0.088 nan 8.230 nan 0.000 0.591 607 E N 1.014 121.198 120.200 -0.027 0.000 2.114 607 E HA -0.236 4.115 4.350 0.001 0.000 0.199 607 E C 2.020 178.567 176.600 -0.090 0.000 1.008 607 E CA 2.240 58.623 56.400 -0.029 0.000 0.810 607 E CB 0.219 29.948 29.700 0.048 0.000 0.739 607 E HN 0.448 nan 8.360 nan 0.000 0.456 608 V N -0.329 119.549 119.914 -0.061 0.000 2.261 608 V HA -0.241 3.879 4.120 0.001 0.000 0.246 608 V C 2.429 178.467 176.094 -0.094 0.000 1.047 608 V CA 1.593 63.877 62.300 -0.027 0.000 1.015 608 V CB -1.039 30.775 31.823 -0.014 0.000 0.642 608 V HN 0.248 nan 8.190 nan 0.000 0.446 609 L N 2.488 123.588 121.223 -0.204 0.000 2.151 609 L HA -0.098 4.243 4.340 0.001 0.000 0.215 609 L C 2.331 178.956 176.870 -0.409 0.000 1.084 609 L CA 2.357 57.038 54.840 -0.265 0.000 0.764 609 L CB -1.386 40.482 42.059 -0.319 0.000 0.891 609 L HN 0.410 nan 8.230 nan 0.000 0.435 610 G N -1.575 106.791 108.800 -0.724 0.000 2.414 610 G HA2 -0.157 3.803 3.960 0.001 0.000 0.215 610 G HA3 -0.157 3.803 3.960 0.001 0.000 0.215 610 G C 1.514 176.356 174.900 -0.097 0.000 1.188 610 G CA 0.468 45.228 45.100 -0.566 0.000 0.783 610 G HN 0.571 nan 8.290 nan 0.000 0.537 611 G N 0.164 108.908 108.800 -0.092 0.000 2.448 611 G HA2 -0.147 3.813 3.960 0.001 0.000 0.219 611 G HA3 -0.147 3.813 3.960 0.001 0.000 0.219 611 G C 1.576 176.497 174.900 0.035 0.000 1.127 611 G CA 0.881 45.947 45.100 -0.057 0.000 0.766 611 G HN 0.385 nan 8.290 nan 0.000 0.552 612 F N 0.898 120.791 119.950 -0.095 0.000 2.128 612 F HA 0.147 4.675 4.527 0.001 0.000 0.295 612 F C 2.317 178.011 175.800 -0.177 0.000 1.100 612 F CA 1.080 59.021 58.000 -0.097 0.000 1.260 612 F CB -0.091 38.846 39.000 -0.107 0.000 1.009 612 F HN 0.035 nan 8.300 nan 0.000 0.476 613 L N -1.385 119.679 121.223 -0.265 0.000 2.131 613 L HA -0.024 4.317 4.340 0.001 0.000 0.206 613 L C 0.396 176.707 176.870 -0.931 0.000 1.087 613 L CA 0.668 55.096 54.840 -0.687 0.000 0.767 613 L CB -0.362 41.200 42.059 -0.828 0.000 0.917 613 L HN 0.124 nan 8.230 nan 0.000 0.441 614 F N -2.593 117.332 119.950 -0.043 0.000 3.305 614 F HA 0.573 5.101 4.527 0.001 0.000 0.292 614 F C 1.582 177.308 175.800 -0.123 0.000 1.516 614 F CA -0.126 57.842 58.000 -0.053 0.000 1.010 614 F CB -0.487 38.514 39.000 0.002 0.000 1.738 614 F HN -0.178 nan 8.300 nan 0.000 0.402 615 G N 0.332 109.192 108.800 0.101 0.000 2.412 615 G HA2 -0.402 3.558 3.960 0.001 0.000 0.252 615 G HA3 -0.402 3.558 3.960 0.001 0.000 0.252 615 G C 0.651 175.617 174.900 0.109 0.000 1.038 615 G CA 1.091 46.078 45.100 -0.188 0.000 0.628 615 G HN 0.662 nan 8.290 nan 0.000 0.531 616 N N -0.050 118.723 118.700 0.120 0.000 2.184 616 N HA 0.282 5.023 4.740 0.001 0.000 0.206 616 N C 0.140 175.701 175.510 0.086 0.000 1.151 616 N CA 0.393 53.531 53.050 0.147 0.000 0.878 616 N CB 0.348 38.894 38.487 0.097 0.000 1.014 616 N HN 0.381 nan 8.380 nan 0.000 0.512 617 S N 0.263 116.016 115.700 0.088 0.000 2.608 617 S HA 0.547 5.018 4.470 0.001 0.000 0.291 617 S C -0.382 174.206 174.600 -0.021 0.000 1.146 617 S CA -0.570 57.657 58.200 0.045 0.000 1.043 617 S CB 2.709 65.971 63.200 0.105 0.000 1.037 617 S HN -0.129 nan 8.310 nan 0.000 0.520 618 V N 1.932 121.786 119.914 -0.100 0.000 2.841 618 V HA 0.479 4.599 4.120 0.001 0.000 0.310 618 V C -0.720 175.238 176.094 -0.226 0.000 1.090 618 V CA -0.737 61.418 62.300 -0.243 0.000 0.930 618 V CB 2.200 33.864 31.823 -0.265 0.000 1.014 618 V HN 0.692 nan 8.190 nan 0.000 0.425 619 V N 4.490 124.201 119.914 -0.337 0.000 2.483 619 V HA 0.711 4.832 4.120 0.001 0.000 0.295 619 V C 0.029 175.914 176.094 -0.347 0.000 1.035 619 V CA -0.242 61.894 62.300 -0.274 0.000 0.896 619 V CB 1.728 33.407 31.823 -0.240 0.000 0.986 619 V HN 0.800 nan 8.190 nan 0.000 0.447 620 V N 1.899 121.692 119.914 -0.202 0.000 3.145 620 V HA 0.612 4.733 4.120 0.001 0.000 0.311 620 V C 0.658 176.694 176.094 -0.095 0.000 1.238 620 V CA -0.480 61.726 62.300 -0.158 0.000 1.066 620 V CB 1.771 33.546 31.823 -0.079 0.000 1.144 620 V HN 0.679 nan 8.190 nan 0.000 0.465 621 E N 0.591 120.758 120.200 -0.054 0.000 2.024 621 E HA 0.109 4.460 4.350 0.001 0.000 0.190 621 E C 0.693 177.281 176.600 -0.019 0.000 0.974 621 E CA 1.488 57.870 56.400 -0.031 0.000 0.810 621 E CB 0.036 29.729 29.700 -0.012 0.000 0.775 621 E HN 0.953 nan 8.360 nan 0.000 0.453 622 T N -1.698 112.850 114.554 -0.010 0.000 2.930 622 T HA 0.224 4.574 4.350 0.001 0.000 0.290 622 T C 0.693 175.392 174.700 -0.002 0.000 1.052 622 T CA -0.833 61.264 62.100 -0.004 0.000 1.017 622 T CB 1.796 70.665 68.868 0.002 0.000 1.137 622 T HN 0.015 nan 8.240 nan 0.000 0.511 623 L N 1.074 122.297 121.223 0.000 0.000 2.261 623 L HA 0.051 4.391 4.340 0.001 0.000 0.216 623 L C 1.412 178.287 176.870 0.008 0.000 1.114 623 L CA 2.014 56.856 54.840 0.003 0.000 0.777 623 L CB -1.269 40.792 42.059 0.003 0.000 0.910 623 L HN 0.806 nan 8.230 nan 0.000 0.440 624 D N -0.704 119.702 120.400 0.010 0.000 2.123 624 D HA -0.143 4.498 4.640 0.001 0.000 0.200 624 D C 1.699 178.012 176.300 0.022 0.000 0.976 624 D CA 1.255 55.264 54.000 0.015 0.000 0.831 624 D CB -0.138 40.671 40.800 0.015 0.000 0.974 624 D HN 0.350 nan 8.370 nan 0.000 0.469 625 D N 0.697 121.110 120.400 0.021 0.000 2.104 625 D HA -0.142 4.498 4.640 0.001 0.000 0.194 625 D C 2.106 178.427 176.300 0.034 0.000 0.994 625 D CA 1.331 55.350 54.000 0.032 0.000 0.830 625 D CB -0.480 40.335 40.800 0.026 0.000 0.959 625 D HN 0.179 nan 8.370 nan 0.000 0.452 626 A N 1.026 123.857 122.820 0.019 0.000 1.851 626 A HA -0.195 4.126 4.320 0.001 0.000 0.216 626 A C 2.432 180.033 177.584 0.029 0.000 1.195 626 A CA 1.424 53.471 52.037 0.016 0.000 0.622 626 A CB -0.972 18.030 19.000 0.004 0.000 0.831 626 A HN 0.215 nan 8.150 nan 0.000 0.444 627 I N -0.899 119.687 120.570 0.026 0.000 2.208 627 I HA -0.300 3.871 4.170 0.001 0.000 0.245 627 I C 2.722 178.864 176.117 0.041 0.000 1.097 627 I CA 1.889 63.206 61.300 0.029 0.000 1.363 627 I CB -0.388 37.625 38.000 0.022 0.000 1.051 627 I HN 0.395 nan 8.210 nan 0.000 0.413 628 R N 1.055 121.582 120.500 0.045 0.000 2.082 628 R HA -0.240 4.101 4.340 0.001 0.000 0.234 628 R C 2.454 178.806 176.300 0.087 0.000 1.136 628 R CA 2.156 58.290 56.100 0.055 0.000 0.935 628 R CB -0.348 29.984 30.300 0.054 0.000 0.842 628 R HN 0.272 nan 8.270 nan 0.000 0.430 629 M N 0.865 120.529 119.600 0.107 0.000 2.082 629 M HA -0.244 4.236 4.480 0.001 0.000 0.258 629 M C 2.171 178.581 176.300 0.184 0.000 1.069 629 M CA 2.194 57.598 55.300 0.173 0.000 1.102 629 M CB -0.161 32.504 32.600 0.108 0.000 1.336 629 M HN -0.011 nan 8.290 nan 0.000 0.404 630 K N 0.202 120.665 120.400 0.105 0.000 2.211 630 K HA -0.153 4.167 4.320 0.001 0.000 0.204 630 K C 1.632 178.286 176.600 0.091 0.000 1.047 630 K CA 1.608 57.948 56.287 0.089 0.000 0.935 630 K CB -0.008 32.523 32.500 0.051 0.000 0.728 630 K HN 0.412 nan 8.250 nan 0.000 0.452 631 K N -0.272 120.176 120.400 0.079 0.000 2.211 631 K HA -0.032 4.289 4.320 0.001 0.000 0.201 631 K C 1.940 178.565 176.600 0.041 0.000 1.052 631 K CA 0.731 57.049 56.287 0.052 0.000 0.973 631 K CB 0.047 32.567 32.500 0.034 0.000 0.766 631 K HN 0.079 nan 8.250 nan 0.000 0.466 632 K N 0.363 120.798 120.400 0.057 0.000 1.973 632 K HA -0.145 4.175 4.320 0.001 0.000 0.210 632 K C 1.702 178.226 176.600 -0.126 0.000 1.045 632 K CA 1.579 57.835 56.287 -0.051 0.000 0.937 632 K CB -0.092 32.365 32.500 -0.072 0.000 0.721 632 K HN 0.056 nan 8.250 nan 0.000 0.438 633 Y N 0.177 120.486 120.300 0.015 0.000 2.475 633 Y HA 0.085 4.635 4.550 0.001 0.000 0.289 633 Y C 0.583 176.493 175.900 0.016 0.000 1.121 633 Y CA 0.357 58.467 58.100 0.017 0.000 1.257 633 Y CB -0.040 38.433 38.460 0.022 0.000 1.026 633 Y HN 0.113 nan 8.280 nan 0.000 0.555 634 R N 1.213 121.805 120.500 0.153 0.000 3.034 634 R HA -0.197 4.144 4.340 0.001 0.000 0.237 634 R C -1.000 175.353 176.300 0.088 0.000 0.861 634 R CA 0.224 56.379 56.100 0.091 0.000 0.588 634 R CB -1.903 28.426 30.300 0.049 0.000 1.035 634 R HN 0.446 nan 8.270 nan 0.000 0.488 635 L N -0.471 120.816 121.223 0.106 0.000 2.849 635 L HA 0.363 4.704 4.340 0.001 0.000 0.230 635 L C 1.189 178.092 176.870 0.055 0.000 1.589 635 L CA -0.192 54.697 54.840 0.082 0.000 1.664 635 L CB 0.465 42.584 42.059 0.100 0.000 2.392 635 L HN 0.508 nan 8.230 nan 0.000 0.586 636 N N -0.993 117.735 118.700 0.045 0.000 2.610 636 N HA 0.094 4.834 4.740 0.001 0.000 0.309 636 N C -0.649 174.875 175.510 0.023 0.000 1.536 636 N CA -0.417 52.650 53.050 0.028 0.000 0.954 636 N CB 0.384 38.885 38.487 0.023 0.000 1.310 636 N HN 0.537 nan 8.380 nan 0.000 0.502 637 T N -1.240 113.328 114.554 0.024 0.000 2.837 637 T HA 0.341 4.691 4.350 0.001 0.000 0.285 637 T C 0.277 174.975 174.700 -0.002 0.000 0.984 637 T CA -0.929 61.179 62.100 0.013 0.000 1.049 637 T CB 1.571 70.439 68.868 -0.001 0.000 0.947 637 T HN 0.124 nan 8.240 nan 0.000 0.472 638 R N 2.425 122.920 120.500 -0.009 0.000 2.490 638 R HA 0.557 4.897 4.340 0.001 0.000 0.278 638 R C -0.309 175.979 176.300 -0.020 0.000 1.069 638 R CA -0.492 55.599 56.100 -0.015 0.000 1.080 638 R CB 0.706 30.993 30.300 -0.021 0.000 1.030 638 R HN 0.698 nan 8.270 nan 0.000 0.491 639 I N 0.960 121.518 120.570 -0.020 0.000 2.534 639 I HA 0.358 4.528 4.170 0.001 0.000 0.288 639 I C -0.599 175.502 176.117 -0.026 0.000 1.077 639 I CA -0.830 60.450 61.300 -0.034 0.000 1.051 639 I CB 2.198 40.181 38.000 -0.028 0.000 1.234 639 I HN 0.576 nan 8.210 nan 0.000 0.425 640 A N 3.865 126.662 122.820 -0.038 0.000 2.342 640 A HA 0.805 5.125 4.320 0.001 0.000 0.323 640 A C 0.009 177.568 177.584 -0.042 0.000 1.125 640 A CA -0.527 51.495 52.037 -0.025 0.000 0.785 640 A CB 1.299 20.294 19.000 -0.009 0.000 1.221 640 A HN 0.734 nan 8.150 nan 0.000 0.463 641 T N -0.019 114.519 114.554 -0.026 0.000 2.881 641 T HA 0.483 4.833 4.350 0.001 0.000 0.278 641 T C 0.992 175.678 174.700 -0.024 0.000 0.982 641 T CA -0.547 61.535 62.100 -0.029 0.000 0.989 641 T CB 0.425 69.283 68.868 -0.016 0.000 1.058 641 T HN 0.369 nan 8.240 nan 0.000 0.529 642 L N -0.036 121.173 121.223 -0.025 0.000 2.291 642 L HA 0.078 4.419 4.340 0.001 0.000 0.214 642 L C 1.894 178.761 176.870 -0.006 0.000 1.120 642 L CA 0.987 55.817 54.840 -0.016 0.000 0.799 642 L CB -0.446 41.602 42.059 -0.018 0.000 0.925 642 L HN 0.705 nan 8.230 nan 0.000 0.446 643 D N -0.439 119.957 120.400 -0.006 0.000 2.323 643 D HA 0.051 4.691 4.640 0.001 0.000 0.209 643 D C 1.547 177.848 176.300 0.001 0.000 0.973 643 D CA 1.171 55.169 54.000 -0.002 0.000 0.874 643 D CB 0.451 41.249 40.800 -0.002 0.000 0.930 643 D HN 0.324 nan 8.370 nan 0.000 0.521 644 G N -0.021 108.781 108.800 0.002 0.000 2.205 644 G HA2 -0.208 3.753 3.960 0.001 0.000 0.180 644 G HA3 -0.208 3.753 3.960 0.001 0.000 0.180 644 G C 0.103 175.007 174.900 0.007 0.000 1.004 644 G CA -0.470 44.634 45.100 0.008 0.000 0.670 644 G HN 0.209 nan 8.290 nan 0.000 0.496 645 E N -0.421 119.780 120.200 0.002 0.000 2.392 645 E HA 0.734 5.085 4.350 0.001 0.000 0.256 645 E C -0.047 176.554 176.600 0.002 0.000 1.145 645 E CA 0.023 56.425 56.400 0.002 0.000 0.929 645 E CB 0.950 30.650 29.700 0.000 0.000 0.998 645 E HN 0.227 nan 8.360 nan 0.000 0.442 646 L N 1.220 122.444 121.223 0.002 0.000 2.445 646 L HA 0.452 4.792 4.340 0.001 0.000 0.262 646 L C -1.420 175.450 176.870 -0.000 0.000 0.974 646 L CA -0.359 54.482 54.840 0.001 0.000 0.822 646 L CB 1.729 43.791 42.059 0.005 0.000 1.339 646 L HN 0.397 nan 8.230 nan 0.000 0.409 647 I N 1.365 121.933 120.570 -0.002 0.000 2.410 647 I HA 0.429 4.600 4.170 0.001 0.000 0.286 647 I C 0.302 176.417 176.117 -0.003 0.000 1.009 647 I CA -0.291 61.009 61.300 -0.000 0.000 1.111 647 I CB 1.842 39.844 38.000 0.004 0.000 1.262 647 I HN 0.604 nan 8.210 nan 0.000 0.443 648 S N 3.569 119.266 115.700 -0.004 0.000 2.580 648 S HA 0.250 4.720 4.470 0.001 0.000 0.266 648 S C 1.553 176.150 174.600 -0.005 0.000 1.354 648 S CA -0.011 58.184 58.200 -0.010 0.000 1.008 648 S CB 0.944 64.138 63.200 -0.010 0.000 0.898 648 S HN 0.868 nan 8.310 nan 0.000 0.555 649 G N 0.851 109.645 108.800 -0.010 0.000 2.469 649 G HA2 -0.232 3.729 3.960 0.001 0.000 0.220 649 G HA3 -0.232 3.729 3.960 0.001 0.000 0.220 649 G C 1.477 176.382 174.900 0.008 0.000 1.136 649 G CA 0.567 45.666 45.100 -0.001 0.000 0.759 649 G HN 0.775 nan 8.290 nan 0.000 0.562 650 R N -0.490 120.013 120.500 0.004 0.000 2.297 650 R HA 0.268 4.609 4.340 0.001 0.000 0.197 650 R C 1.716 178.023 176.300 0.011 0.000 0.943 650 R CA 0.561 56.667 56.100 0.009 0.000 1.038 650 R CB 0.253 30.557 30.300 0.006 0.000 0.957 650 R HN 0.440 nan 8.270 nan 0.000 0.484 651 G N -0.623 108.182 108.800 0.009 0.000 2.205 651 G HA2 -0.204 3.757 3.960 0.001 0.000 0.180 651 G HA3 -0.204 3.757 3.960 0.001 0.000 0.180 651 G C 0.047 174.951 174.900 0.008 0.000 1.004 651 G CA -0.227 44.879 45.100 0.011 0.000 0.670 651 G HN 0.398 nan 8.290 nan 0.000 0.496 652 A N 0.550 123.373 122.820 0.005 0.000 2.450 652 A HA 0.677 4.997 4.320 0.001 0.000 0.255 652 A C 0.345 177.930 177.584 0.003 0.000 1.096 652 A CA 0.225 52.264 52.037 0.003 0.000 0.778 652 A CB 0.143 19.144 19.000 0.002 0.000 1.031 652 A HN 0.711 nan 8.150 nan 0.000 0.494 653 I N 2.541 123.113 120.570 0.004 0.000 2.339 653 I HA 0.266 4.436 4.170 0.001 0.000 0.290 653 I C -0.054 176.065 176.117 0.003 0.000 0.994 653 I CA -0.040 61.263 61.300 0.004 0.000 1.191 653 I CB 1.776 39.779 38.000 0.005 0.000 1.343 653 I HN 0.544 nan 8.210 nan 0.000 0.458 654 T N 4.643 119.199 114.554 0.002 0.000 2.797 654 T HA 0.748 5.099 4.350 0.001 0.000 0.279 654 T C 0.179 174.881 174.700 0.003 0.000 0.991 654 T CA -0.603 61.498 62.100 0.003 0.000 0.979 654 T CB 1.883 70.752 68.868 0.003 0.000 0.943 654 T HN 0.895 nan 8.240 nan 0.000 0.444 655 G N 0.290 109.092 108.800 0.003 0.000 2.619 655 G HA2 0.763 4.723 3.960 0.001 0.000 0.305 655 G HA3 0.763 4.723 3.960 0.001 0.000 0.305 655 G C -0.378 174.523 174.900 0.002 0.000 1.330 655 G CA 0.018 45.119 45.100 0.002 0.000 0.789 655 G HN 1.144 nan 8.290 nan 0.000 0.487 656 G N -1.310 107.491 108.800 0.001 0.000 2.619 656 G HA2 0.434 4.394 3.960 0.001 0.000 0.686 656 G HA3 0.434 4.394 3.960 0.001 0.000 0.686 656 G C -0.708 174.192 174.900 -0.000 0.000 1.256 656 G CA 0.244 45.344 45.100 0.000 0.000 0.826 656 G HN 0.935 nan 8.290 nan 0.000 0.619 657 R N -0.006 120.493 120.500 -0.001 0.000 2.869 657 R HA 0.806 5.147 4.340 0.001 0.000 0.263 657 R C 0.134 176.431 176.300 -0.004 0.000 1.066 657 R CA -0.044 56.055 56.100 -0.002 0.000 0.960 657 R CB 1.566 31.865 30.300 -0.002 0.000 1.221 657 R HN 1.045 nan 8.270 nan 0.000 0.474 658 E N -0.147 120.050 120.200 -0.005 0.000 2.221 658 E HA 0.222 4.572 4.350 0.001 0.000 0.242 658 E C -1.428 175.167 176.600 -0.008 0.000 1.218 658 E CA -0.970 55.426 56.400 -0.007 0.000 0.912 658 E CB 0.535 30.230 29.700 -0.008 0.000 1.771 658 E HN 0.379 nan 8.360 nan 0.000 0.490 659 E N 1.083 121.277 120.200 -0.009 0.000 2.299 659 E HA 0.431 4.781 4.350 0.001 0.000 0.272 659 E C -0.670 175.922 176.600 -0.013 0.000 1.043 659 E CA 0.162 56.556 56.400 -0.010 0.000 0.895 659 E CB 0.664 30.358 29.700 -0.010 0.000 1.011 659 E HN 0.541 nan 8.360 nan 0.000 0.432 660 R N 1.651 122.143 120.500 -0.013 0.000 1.516 660 R HA -0.170 4.171 4.340 0.001 0.000 0.427 660 R C 0.144 176.435 176.300 -0.015 0.000 1.308 660 R CA 0.594 56.684 56.100 -0.016 0.000 1.110 660 R CB -0.988 29.299 30.300 -0.022 0.000 3.153 660 R HN 0.563 nan 8.270 nan 0.000 0.525 661 S N 0.855 116.546 115.700 -0.014 0.000 2.528 661 S HA 0.074 4.544 4.470 0.001 0.000 0.219 661 S C 0.842 175.433 174.600 -0.015 0.000 0.985 661 S CA 1.118 59.312 58.200 -0.010 0.000 0.914 661 S CB -0.066 63.130 63.200 -0.006 0.000 0.776 661 S HN 0.698 nan 8.310 nan 0.000 0.526 662 S N 1.557 117.240 115.700 -0.028 0.000 4.155 662 S HA -0.336 4.134 4.470 0.001 0.000 0.552 662 S C 0.108 174.682 174.600 -0.044 0.000 1.869 662 S CA 1.421 59.594 58.200 -0.045 0.000 4.246 662 S CB -1.598 61.576 63.200 -0.043 0.000 0.245 662 S HN 1.071 nan 8.310 nan 0.000 0.461 663 N N 1.546 120.227 118.700 -0.032 0.000 2.621 663 N HA -0.177 4.564 4.740 0.001 0.000 0.291 663 N C -0.002 175.469 175.510 -0.065 0.000 1.580 663 N CA 0.723 53.768 53.050 -0.008 0.000 1.058 663 N CB -0.670 37.843 38.487 0.043 0.000 0.975 663 N HN 0.543 nan 8.380 nan 0.000 0.477 664 V N 5.378 125.179 119.914 -0.188 0.000 4.224 664 V HA 0.150 4.271 4.120 0.001 0.000 0.263 664 V C 1.772 177.742 176.094 -0.208 0.000 0.901 664 V CA 0.977 63.071 62.300 -0.344 0.000 0.760 664 V CB -0.794 30.632 31.823 -0.661 0.000 1.135 664 V HN 0.788 nan 8.190 nan 0.000 0.360 665 F N -1.440 118.502 119.950 -0.013 0.000 2.936 665 F HA -0.336 4.192 4.527 0.001 0.000 0.374 665 F C 1.746 177.513 175.800 -0.056 0.000 0.643 665 F CA 1.546 59.530 58.000 -0.026 0.000 0.884 665 F CB -1.946 37.041 39.000 -0.021 0.000 1.477 665 F HN 0.613 nan 8.300 nan 0.000 0.297 666 E N 1.013 121.247 120.200 0.057 0.000 2.012 666 E HA -0.255 4.096 4.350 0.001 0.000 0.211 666 E C 2.244 178.828 176.600 -0.026 0.000 1.029 666 E CA 2.363 58.763 56.400 -0.000 0.000 0.867 666 E CB -0.152 29.529 29.700 -0.033 0.000 0.790 666 E HN 0.417 nan 8.360 nan 0.000 0.482 667 R N 0.177 120.656 120.500 -0.036 0.000 2.154 667 R HA -0.207 4.134 4.340 0.001 0.000 0.248 667 R C 2.474 178.752 176.300 -0.037 0.000 1.155 667 R CA 1.718 57.792 56.100 -0.043 0.000 0.979 667 R CB -0.521 29.749 30.300 -0.050 0.000 0.869 667 R HN 0.285 nan 8.270 nan 0.000 0.452 668 R N 0.223 120.719 120.500 -0.006 0.000 2.052 668 R HA 0.053 4.393 4.340 0.001 0.000 0.226 668 R C 2.435 178.710 176.300 -0.043 0.000 1.145 668 R CA 0.797 56.899 56.100 0.003 0.000 0.952 668 R CB -0.265 30.080 30.300 0.075 0.000 0.847 668 R HN 0.068 nan 8.270 nan 0.000 0.431 669 I N 1.926 122.463 120.570 -0.054 0.000 2.248 669 I HA -0.317 3.854 4.170 0.001 0.000 0.248 669 I C 2.349 178.238 176.117 -0.380 0.000 1.107 669 I CA 1.595 62.780 61.300 -0.192 0.000 1.373 669 I CB -0.923 36.974 38.000 -0.171 0.000 1.055 669 I HN 0.208 nan 8.210 nan 0.000 0.418 670 K N 1.331 121.588 120.400 -0.237 0.000 2.002 670 K HA -0.119 4.202 4.320 0.001 0.000 0.209 670 K C 2.205 178.742 176.600 -0.105 0.000 1.048 670 K CA 1.215 57.386 56.287 -0.193 0.000 0.930 670 K CB -0.190 32.258 32.500 -0.086 0.000 0.714 670 K HN 0.220 nan 8.250 nan 0.000 0.438 671 L N 1.008 122.191 121.223 -0.067 0.000 2.265 671 L HA -0.137 4.204 4.340 0.001 0.000 0.215 671 L C 2.587 179.452 176.870 -0.009 0.000 1.117 671 L CA 0.702 55.526 54.840 -0.027 0.000 0.782 671 L CB -0.378 41.664 42.059 -0.028 0.000 0.914 671 L HN 0.208 nan 8.230 nan 0.000 0.441 672 K N 0.084 120.460 120.400 -0.039 0.000 2.057 672 K HA -0.147 4.173 4.320 0.001 0.000 0.206 672 K C 1.924 178.592 176.600 0.114 0.000 1.050 672 K CA 1.589 57.881 56.287 0.008 0.000 0.935 672 K CB -0.144 32.337 32.500 -0.032 0.000 0.715 672 K HN 0.500 nan 8.250 nan 0.000 0.439 673 H N 0.100 119.170 119.070 -0.000 0.000 2.307 673 H HA -0.002 4.555 4.556 0.001 0.000 0.303 673 H C 2.293 177.623 175.328 0.002 0.000 1.073 673 H CA 1.042 57.089 56.048 -0.001 0.000 1.338 673 H CB 0.083 29.844 29.762 -0.001 0.000 1.389 673 H HN 0.002 nan 8.280 nan 0.000 0.503 674 L N 0.707 122.013 121.223 0.139 0.000 1.963 674 L HA -0.240 4.101 4.340 0.001 0.000 0.220 674 L C 2.168 179.071 176.870 0.055 0.000 1.076 674 L CA 1.584 56.471 54.840 0.077 0.000 0.772 674 L CB -0.505 41.584 42.059 0.050 0.000 0.892 674 L HN 0.357 nan 8.230 nan 0.000 0.435 675 E N -0.602 119.624 120.200 0.044 0.000 2.495 675 E HA -0.210 4.141 4.350 0.001 0.000 0.204 675 E C 1.720 178.340 176.600 0.033 0.000 1.163 675 E CA 0.231 56.650 56.400 0.031 0.000 0.922 675 E CB 0.190 29.903 29.700 0.021 0.000 0.918 675 E HN 0.443 nan 8.360 nan 0.000 0.537 676 Q N -0.451 119.374 119.800 0.043 0.000 2.580 676 Q HA -0.049 4.292 4.340 0.001 0.000 0.239 676 Q C 1.817 177.828 176.000 0.018 0.000 0.873 676 Q CA 0.220 56.042 55.803 0.031 0.000 0.951 676 Q CB 0.048 28.811 28.738 0.042 0.000 1.172 676 Q HN 0.244 nan 8.270 nan 0.000 0.616 677 E N 0.541 120.754 120.200 0.023 0.000 2.333 677 E HA -0.140 4.210 4.350 0.001 0.000 0.198 677 E C 0.642 177.251 176.600 0.015 0.000 1.007 677 E CA 0.323 56.730 56.400 0.012 0.000 0.845 677 E CB -0.069 29.642 29.700 0.018 0.000 0.766 677 E HN 0.311 nan 8.360 nan 0.000 0.507 678 M N 2.222 121.835 119.600 0.021 0.000 3.070 678 M HA 0.038 4.519 4.480 0.001 0.000 0.275 678 M C -0.541 175.767 176.300 0.013 0.000 1.510 678 M CA 0.561 55.872 55.300 0.019 0.000 1.608 678 M CB -0.144 32.469 32.600 0.021 0.000 1.266 678 M HN 0.115 nan 8.290 nan 0.000 0.514 679 E N 0.000 120.206 120.200 0.010 0.000 2.725 679 E HA 0.000 4.351 4.350 0.001 0.000 0.291 679 E CA 0.000 56.404 56.400 0.006 0.000 0.976 679 E CB 0.000 29.702 29.700 0.003 0.000 0.812 679 E HN 0.000 nan 8.360 nan 0.000 0.440