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_A DATA FIRST_RESID 475 DATA SEQUENCE KEKRLREIQF EKEMIERDMR EYRGFSRAVR AVFEEKERFP GLVDVVSNLI DATA SEQUENCE EVDEKYSLAV SVLLGGTAQN IVVRNVDTAK AIVEFLKQNE AGRVTILPLD DATA SEQUENCE LIDGSFNRIS GLENERGFVG YAVDLVKFPS DLEVLGGFLF GNSVVVETLD DATA SEQUENCE DAIRMKKKYR LNTRIATLDG ELISGRGAIT GGREERSSNV FERRIKLKHL DATA SEQUENCE EQEME 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 475 K HA 0.000 nan 4.320 nan 0.000 0.191 475 K C 0.000 176.600 176.600 -0.001 0.000 0.988 475 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 475 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 476 E N 1.444 121.643 120.200 -0.002 0.000 2.127 476 E HA -0.039 4.326 4.350 0.025 0.000 0.191 476 E C 1.587 178.187 176.600 -0.000 0.000 0.964 476 E CA 0.627 57.027 56.400 0.000 0.000 0.832 476 E CB 0.313 30.012 29.700 -0.001 0.000 0.790 476 E HN 0.162 nan 8.360 nan 0.000 0.465 477 K N 0.965 121.362 120.400 -0.006 0.000 2.288 477 K HA -0.133 4.202 4.320 0.025 0.000 0.201 477 K C 2.287 178.883 176.600 -0.006 0.000 1.048 477 K CA 0.707 56.987 56.287 -0.012 0.000 0.956 477 K CB 0.043 32.532 32.500 -0.019 0.000 0.746 477 K HN -0.020 nan 8.250 nan 0.000 0.461 478 R N 0.621 121.120 120.500 -0.000 0.000 2.052 478 R HA 0.016 4.371 4.340 0.025 0.000 0.224 478 R C 1.969 178.278 176.300 0.016 0.000 1.149 478 R CA 0.753 56.856 56.100 0.006 0.000 0.962 478 R CB -0.351 29.951 30.300 0.002 0.000 0.856 478 R HN 0.154 nan 8.270 nan 0.000 0.433 479 L N 1.112 122.343 121.223 0.014 0.000 2.642 479 L HA -0.034 4.321 4.340 0.025 0.000 0.236 479 L C 2.570 179.458 176.870 0.031 0.000 1.169 479 L CA 0.698 55.550 54.840 0.019 0.000 0.851 479 L CB -0.267 41.800 42.059 0.013 0.000 0.968 479 L HN 0.334 nan 8.230 nan 0.000 0.453 480 R N 0.213 120.733 120.500 0.033 0.000 2.257 480 R HA -0.044 4.311 4.340 0.025 0.000 0.195 480 R C 2.121 178.469 176.300 0.080 0.000 0.921 480 R CA 0.537 56.666 56.100 0.049 0.000 1.069 480 R CB 0.280 30.596 30.300 0.027 0.000 1.115 480 R HN 0.450 nan 8.270 nan 0.000 0.571 481 E N 1.085 121.318 120.200 0.055 0.000 2.047 481 E HA -0.212 4.153 4.350 0.025 0.000 0.191 481 E C 1.963 178.651 176.600 0.146 0.000 0.987 481 E CA 1.244 57.687 56.400 0.071 0.000 0.799 481 E CB -0.464 29.251 29.700 0.025 0.000 0.752 481 E HN 0.390 nan 8.360 nan 0.000 0.449 482 I N 0.916 121.541 120.570 0.093 0.000 2.118 482 I HA -0.353 3.832 4.170 0.025 0.000 0.241 482 I C 2.781 178.952 176.117 0.090 0.000 1.070 482 I CA 2.141 63.490 61.300 0.082 0.000 1.327 482 I CB -0.123 37.906 38.000 0.048 0.000 1.034 482 I HN 0.230 nan 8.210 nan 0.000 0.405 483 Q N 0.409 120.263 119.800 0.089 0.000 2.170 483 Q HA -0.285 4.070 4.340 0.025 0.000 0.203 483 Q C 1.956 178.008 176.000 0.086 0.000 0.976 483 Q CA 2.106 57.952 55.803 0.072 0.000 0.858 483 Q CB -0.627 28.151 28.738 0.067 0.000 0.907 483 Q HN 0.626 nan 8.270 nan 0.000 0.433 484 F N 0.594 120.547 119.950 0.006 0.000 2.134 484 F HA -0.101 4.441 4.527 0.025 0.000 0.299 484 F C 2.081 177.886 175.800 0.008 0.000 1.097 484 F CA 1.923 59.927 58.000 0.007 0.000 1.264 484 F CB -0.064 38.940 39.000 0.006 0.000 1.001 484 F HN 0.226 nan 8.300 nan 0.000 0.479 485 E N 0.231 120.509 120.200 0.130 0.000 2.072 485 E HA -0.221 4.143 4.350 0.025 0.000 0.190 485 E C 2.349 178.919 176.600 -0.049 0.000 0.982 485 E CA 0.727 57.151 56.400 0.040 0.000 0.803 485 E CB -0.219 29.542 29.700 0.101 0.000 0.755 485 E HN 0.202 nan 8.360 nan 0.000 0.453 486 K N 0.846 121.237 120.400 -0.015 0.000 2.107 486 K HA -0.262 4.073 4.320 0.025 0.000 0.211 486 K C 1.694 178.250 176.600 -0.072 0.000 1.049 486 K CA 1.975 58.246 56.287 -0.026 0.000 0.927 486 K CB -0.058 32.440 32.500 -0.003 0.000 0.714 486 K HN 0.254 nan 8.250 nan 0.000 0.452 487 E N 0.175 120.296 120.200 -0.131 0.000 2.076 487 E HA -0.149 4.216 4.350 0.025 0.000 0.190 487 E C 2.060 178.547 176.600 -0.187 0.000 0.979 487 E CA 1.423 57.727 56.400 -0.161 0.000 0.807 487 E CB -0.197 29.386 29.700 -0.196 0.000 0.761 487 E HN 0.501 nan 8.360 nan 0.000 0.454 488 M N -0.226 119.215 119.600 -0.265 0.000 2.394 488 M HA 0.019 4.514 4.480 0.025 0.000 0.264 488 M C 1.992 178.228 176.300 -0.107 0.000 1.073 488 M CA 1.384 56.563 55.300 -0.201 0.000 1.111 488 M CB -0.207 32.249 32.600 -0.240 0.000 1.401 488 M HN -0.031 nan 8.290 nan 0.000 0.448 489 I N 1.254 121.772 120.570 -0.087 0.000 2.252 489 I HA -0.195 3.990 4.170 0.025 0.000 0.245 489 I C 2.243 178.323 176.117 -0.061 0.000 1.102 489 I CA 1.434 62.701 61.300 -0.055 0.000 1.385 489 I CB -0.206 37.772 38.000 -0.037 0.000 1.064 489 I HN 0.430 nan 8.210 nan 0.000 0.414 490 E N 0.669 120.827 120.200 -0.069 0.000 2.106 490 E HA -0.252 4.113 4.350 0.025 0.000 0.192 490 E C 2.121 178.680 176.600 -0.068 0.000 0.984 490 E CA 1.181 57.541 56.400 -0.068 0.000 0.806 490 E CB -0.110 29.554 29.700 -0.060 0.000 0.750 490 E HN 0.548 nan 8.360 nan 0.000 0.458 491 R N 1.214 121.675 120.500 -0.064 0.000 2.115 491 R HA -0.089 4.266 4.340 0.025 0.000 0.230 491 R C 1.506 177.785 176.300 -0.035 0.000 1.111 491 R CA 1.587 57.661 56.100 -0.044 0.000 0.976 491 R CB -0.205 30.069 30.300 -0.043 0.000 0.870 491 R HN 0.000 nan 8.270 nan 0.000 0.445 492 D N 0.657 121.031 120.400 -0.043 0.000 2.144 492 D HA -0.102 4.553 4.640 0.025 0.000 0.200 492 D C 1.895 178.150 176.300 -0.075 0.000 0.978 492 D CA 1.468 55.451 54.000 -0.029 0.000 0.833 492 D CB -0.094 40.692 40.800 -0.023 0.000 0.961 492 D HN 0.325 nan 8.370 nan 0.000 0.470 493 M N 0.543 120.065 119.600 -0.130 0.000 2.074 493 M HA -0.132 4.363 4.480 0.025 0.000 0.259 493 M C 2.393 178.459 176.300 -0.389 0.000 1.079 493 M CA 1.452 56.584 55.300 -0.280 0.000 1.119 493 M CB -0.214 32.256 32.600 -0.216 0.000 1.297 493 M HN -0.058 nan 8.290 nan 0.000 0.416 494 R N 0.587 120.983 120.500 -0.173 0.000 2.127 494 R HA -0.159 4.196 4.340 0.025 0.000 0.238 494 R C 1.188 177.564 176.300 0.128 0.000 1.134 494 R CA 1.781 57.864 56.100 -0.028 0.000 0.975 494 R CB -0.744 29.565 30.300 0.016 0.000 0.865 494 R HN 0.476 nan 8.270 nan 0.000 0.447 495 E N -0.032 120.211 120.200 0.071 0.000 2.502 495 E HA -0.051 4.314 4.350 0.025 0.000 0.194 495 E C -0.661 176.073 176.600 0.223 0.000 1.062 495 E CA -0.202 56.283 56.400 0.142 0.000 0.867 495 E CB 0.025 29.775 29.700 0.083 0.000 0.888 495 E HN 0.295 nan 8.360 nan 0.000 0.510 496 Y N 0.513 120.766 120.300 -0.079 0.000 3.225 496 Y HA -0.309 4.256 4.550 0.024 0.000 0.211 496 Y C 0.151 176.152 175.900 0.168 0.000 1.223 496 Y CA 0.371 58.412 58.100 -0.098 0.000 1.284 496 Y CB -2.044 36.200 38.460 -0.361 0.000 1.367 496 Y HN 0.049 nan 8.280 nan 0.000 0.566 497 R N 0.337 120.955 120.500 0.197 0.000 2.522 497 R HA 0.296 4.651 4.340 0.025 0.000 0.284 497 R C 1.456 177.875 176.300 0.199 0.000 1.032 497 R CA 1.109 57.311 56.100 0.170 0.000 1.049 497 R CB 0.254 30.605 30.300 0.085 0.000 0.956 497 R HN 0.648 nan 8.270 nan 0.000 0.422 498 G N 2.458 111.354 108.800 0.159 0.000 2.284 498 G HA2 -0.266 3.709 3.960 0.025 0.000 0.216 498 G HA3 -0.266 3.709 3.960 0.025 0.000 0.216 498 G C 0.054 174.951 174.900 -0.004 0.000 1.009 498 G CA -0.545 44.582 45.100 0.045 0.000 0.625 498 G HN 0.444 nan 8.290 nan 0.000 0.501 499 F N 2.299 122.288 119.950 0.066 0.000 2.331 499 F HA 0.563 5.104 4.527 0.024 0.000 0.293 499 F C 1.630 177.476 175.800 0.075 0.000 1.277 499 F CA 0.357 58.409 58.000 0.087 0.000 1.204 499 F CB 0.311 39.410 39.000 0.165 0.000 1.374 499 F HN 0.294 nan 8.300 nan 0.000 0.520 500 S N 0.315 116.186 115.700 0.286 0.000 2.565 500 S HA 0.254 4.739 4.470 0.025 0.000 0.276 500 S C 1.093 175.788 174.600 0.158 0.000 1.326 500 S CA -0.727 57.570 58.200 0.162 0.000 1.045 500 S CB 0.946 64.221 63.200 0.124 0.000 0.918 500 S HN 0.601 nan 8.310 nan 0.000 0.505 501 R N 2.214 122.777 120.500 0.105 0.000 2.159 501 R HA -0.253 4.102 4.340 0.025 0.000 0.249 501 R C 2.608 178.960 176.300 0.087 0.000 1.136 501 R CA 2.047 58.200 56.100 0.089 0.000 0.951 501 R CB -1.346 28.985 30.300 0.052 0.000 0.876 501 R HN 0.887 nan 8.270 nan 0.000 0.440 502 A N 0.578 123.435 122.820 0.061 0.000 1.859 502 A HA -0.186 4.149 4.320 0.025 0.000 0.217 502 A C 2.409 180.037 177.584 0.074 0.000 1.198 502 A CA 2.060 54.119 52.037 0.037 0.000 0.629 502 A CB -0.895 18.111 19.000 0.009 0.000 0.830 502 A HN 0.174 nan 8.150 nan 0.000 0.446 503 V N 0.116 120.105 119.914 0.126 0.000 2.380 503 V HA -0.329 3.806 4.120 0.025 0.000 0.251 503 V C 2.690 178.890 176.094 0.177 0.000 1.063 503 V CA 2.404 64.807 62.300 0.172 0.000 1.055 503 V CB -0.908 31.104 31.823 0.313 0.000 0.657 503 V HN 0.504 nan 8.190 nan 0.000 0.455 504 R N -0.173 120.433 120.500 0.176 0.000 2.062 504 R HA -0.099 4.256 4.340 0.025 0.000 0.231 504 R C 2.537 178.922 176.300 0.141 0.000 1.136 504 R CA 1.468 57.664 56.100 0.160 0.000 0.948 504 R CB -0.746 29.658 30.300 0.173 0.000 0.845 504 R HN 0.526 nan 8.270 nan 0.000 0.430 505 A N 0.912 123.816 122.820 0.141 0.000 1.903 505 A HA -0.176 4.159 4.320 0.025 0.000 0.219 505 A C 2.383 180.133 177.584 0.276 0.000 1.191 505 A CA 1.901 54.059 52.037 0.200 0.000 0.638 505 A CB -0.791 18.304 19.000 0.159 0.000 0.823 505 A HN 0.153 nan 8.150 nan 0.000 0.451 506 V N -1.747 118.274 119.914 0.178 0.000 2.392 506 V HA -0.243 3.892 4.120 0.025 0.000 0.249 506 V C 2.216 178.180 176.094 -0.217 0.000 1.059 506 V CA 2.041 64.343 62.300 0.003 0.000 1.051 506 V CB -0.882 30.758 31.823 -0.306 0.000 0.658 506 V HN 0.583 nan 8.190 nan 0.000 0.455 507 F N 0.700 120.554 119.950 -0.161 0.000 2.512 507 F HA -0.007 4.534 4.527 0.024 0.000 0.296 507 F C 2.272 178.007 175.800 -0.109 0.000 1.110 507 F CA 0.979 58.816 58.000 -0.272 0.000 1.446 507 F CB -0.048 38.467 39.000 -0.807 0.000 1.092 507 F HN 0.325 nan 8.300 nan 0.000 0.554 508 E N -0.335 119.932 120.200 0.110 0.000 2.489 508 E HA -0.020 4.344 4.350 0.025 0.000 0.193 508 E C 0.633 177.252 176.600 0.031 0.000 1.057 508 E CA 0.500 56.953 56.400 0.089 0.000 0.866 508 E CB -0.098 29.661 29.700 0.099 0.000 0.916 508 E HN 0.314 nan 8.360 nan 0.000 0.500 509 E N 1.377 121.573 120.200 -0.006 0.000 2.758 509 E HA 0.005 4.370 4.350 0.025 0.000 0.215 509 E C 0.834 177.329 176.600 -0.176 0.000 0.985 509 E CA 0.009 56.319 56.400 -0.150 0.000 1.102 509 E CB 0.650 30.162 29.700 -0.312 0.000 1.042 509 E HN 0.423 nan 8.360 nan 0.000 0.480 510 K N 1.610 121.988 120.400 -0.037 0.000 2.444 510 K HA -0.209 4.126 4.320 0.025 0.000 0.200 510 K C 1.495 178.048 176.600 -0.077 0.000 1.045 510 K CA 1.553 57.843 56.287 0.006 0.000 0.934 510 K CB -0.001 32.539 32.500 0.067 0.000 0.756 510 K HN 0.011 nan 8.250 nan 0.000 0.477 511 E N 2.178 122.274 120.200 -0.172 0.000 2.072 511 E HA -0.181 4.184 4.350 0.025 0.000 0.190 511 E C 1.737 178.130 176.600 -0.344 0.000 0.982 511 E CA 0.811 57.096 56.400 -0.193 0.000 0.803 511 E CB -0.392 29.211 29.700 -0.161 0.000 0.755 511 E HN 0.463 nan 8.360 nan 0.000 0.453 512 R N 0.206 120.318 120.500 -0.647 0.000 2.249 512 R HA -0.024 4.331 4.340 0.025 0.000 0.230 512 R C 0.381 176.073 176.300 -1.013 0.000 1.121 512 R CA 0.926 56.450 56.100 -0.960 0.000 0.997 512 R CB -0.378 29.027 30.300 -1.492 0.000 0.867 512 R HN 0.188 nan 8.270 nan 0.000 0.465 513 F N 0.918 120.757 119.950 -0.184 0.000 2.471 513 F HA 0.300 4.843 4.527 0.026 0.000 0.318 513 F C -1.501 174.230 175.800 -0.116 0.000 1.308 513 F CA -2.467 55.438 58.000 -0.157 0.000 1.162 513 F CB 1.131 40.008 39.000 -0.205 0.000 1.383 513 F HN -0.188 nan 8.300 nan 0.000 0.552 514 P HA -0.187 nan 4.420 nan 0.000 0.218 514 P C 1.591 178.908 177.300 0.027 0.000 1.146 514 P CA 1.482 64.585 63.100 0.006 0.000 0.813 514 P CB 0.236 31.925 31.700 -0.019 0.000 0.778 515 G N -0.577 108.247 108.800 0.040 0.000 2.744 515 G HA2 -0.018 3.957 3.960 0.025 0.000 0.211 515 G HA3 -0.018 3.957 3.960 0.025 0.000 0.211 515 G C 0.565 175.475 174.900 0.017 0.000 1.143 515 G CA -0.216 44.898 45.100 0.025 0.000 0.788 515 G HN 0.220 nan 8.290 nan 0.000 0.534 516 L N 1.069 122.307 121.223 0.025 0.000 2.485 516 L HA 0.281 4.636 4.340 0.025 0.000 0.275 516 L C 0.970 177.867 176.870 0.045 0.000 1.207 516 L CA 0.315 55.150 54.840 -0.007 0.000 0.855 516 L CB 1.367 43.401 42.059 -0.041 0.000 1.114 516 L HN -0.041 nan 8.230 nan 0.000 0.485 517 V N 2.307 122.262 119.914 0.068 0.000 4.262 517 V HA 0.487 4.622 4.120 0.025 0.000 0.188 517 V C -0.099 176.120 176.094 0.208 0.000 1.073 517 V CA -0.062 62.306 62.300 0.113 0.000 1.445 517 V CB 0.309 32.184 31.823 0.087 0.000 1.904 517 V HN 0.851 nan 8.190 nan 0.000 0.449 518 D N -1.386 119.151 120.400 0.229 0.000 2.665 518 D HA 0.364 5.019 4.640 0.025 0.000 0.287 518 D C -1.217 175.259 176.300 0.294 0.000 1.266 518 D CA -0.076 54.108 54.000 0.307 0.000 0.830 518 D CB 2.381 43.295 40.800 0.190 0.000 1.356 518 D HN 0.264 nan 8.370 nan 0.000 0.437 519 V N 0.016 120.094 119.914 0.273 0.000 2.775 519 V HA 0.230 4.365 4.120 0.025 0.000 0.299 519 V C 1.848 178.086 176.094 0.240 0.000 1.062 519 V CA -0.597 61.860 62.300 0.261 0.000 1.063 519 V CB 0.801 32.770 31.823 0.243 0.000 0.994 519 V HN 0.478 nan 8.190 nan 0.000 0.483 520 V N 3.314 123.373 119.914 0.241 0.000 2.250 520 V HA -0.285 3.850 4.120 0.025 0.000 0.253 520 V C 2.864 179.141 176.094 0.304 0.000 1.065 520 V CA 3.068 65.523 62.300 0.259 0.000 1.039 520 V CB -0.951 31.014 31.823 0.237 0.000 0.647 520 V HN 1.294 nan 8.190 nan 0.000 0.446 521 S N 0.110 115.979 115.700 0.281 0.000 2.528 521 S HA -0.175 4.310 4.470 0.025 0.000 0.244 521 S C 1.384 176.207 174.600 0.372 0.000 0.982 521 S CA 1.627 60.006 58.200 0.298 0.000 0.953 521 S CB -0.513 62.732 63.200 0.075 0.000 0.754 521 S HN 0.687 nan 8.310 nan 0.000 0.529 522 N N 0.274 119.129 118.700 0.258 0.000 2.205 522 N HA 0.281 5.036 4.740 0.025 0.000 0.201 522 N C 0.164 175.765 175.510 0.152 0.000 1.128 522 N CA 0.213 53.367 53.050 0.172 0.000 0.867 522 N CB 0.453 38.983 38.487 0.072 0.000 0.996 522 N HN 0.346 nan 8.380 nan 0.000 0.503 523 L N 0.051 121.395 121.223 0.202 0.000 2.766 523 L HA 0.417 4.772 4.340 0.025 0.000 0.242 523 L C 0.219 177.174 176.870 0.142 0.000 1.136 523 L CA 0.141 55.092 54.840 0.186 0.000 0.933 523 L CB 0.301 42.509 42.059 0.248 0.000 1.241 523 L HN -0.060 nan 8.230 nan 0.000 0.522 524 I N -0.384 120.233 120.570 0.079 0.000 2.488 524 I HA 0.316 4.501 4.170 0.025 0.000 0.299 524 I C 0.089 176.001 176.117 -0.341 0.000 0.984 524 I CA -0.523 60.655 61.300 -0.204 0.000 1.250 524 I CB 1.684 39.653 38.000 -0.052 0.000 1.389 524 I HN -0.068 nan 8.210 nan 0.000 0.488 525 E N 5.383 125.306 120.200 -0.462 0.000 2.145 525 E HA 0.543 4.908 4.350 0.025 0.000 0.262 525 E C -1.669 174.667 176.600 -0.440 0.000 0.883 525 E CA -0.508 55.663 56.400 -0.382 0.000 0.748 525 E CB 1.622 31.155 29.700 -0.277 0.000 1.140 525 E HN 0.331 nan 8.360 nan 0.000 0.417 526 V N 4.195 123.829 119.914 -0.466 0.000 2.760 526 V HA 0.391 4.526 4.120 0.025 0.000 0.309 526 V C -0.893 175.031 176.094 -0.284 0.000 1.077 526 V CA -0.911 61.140 62.300 -0.415 0.000 0.910 526 V CB 2.038 33.557 31.823 -0.507 0.000 1.008 526 V HN 0.767 nan 8.190 nan 0.000 0.424 527 D N 3.481 123.756 120.400 -0.208 0.000 2.472 527 D HA 0.011 4.666 4.640 0.025 0.000 0.237 527 D C 1.235 177.528 176.300 -0.012 0.000 1.141 527 D CA 0.897 54.844 54.000 -0.089 0.000 0.875 527 D CB 1.523 42.295 40.800 -0.047 0.000 1.192 527 D HN 0.905 nan 8.370 nan 0.000 0.450 528 E N 2.515 122.707 120.200 -0.014 0.000 2.472 528 E HA -0.167 4.197 4.350 0.025 0.000 0.200 528 E C 0.965 177.591 176.600 0.043 0.000 1.046 528 E CA 0.901 57.299 56.400 -0.004 0.000 0.871 528 E CB 0.088 29.757 29.700 -0.051 0.000 0.806 528 E HN 0.380 nan 8.360 nan 0.000 0.533 529 K N 0.400 120.860 120.400 0.101 0.000 1.985 529 K HA -0.160 4.174 4.320 0.025 0.000 0.210 529 K C 1.536 178.107 176.600 -0.049 0.000 1.047 529 K CA 1.739 58.033 56.287 0.012 0.000 0.932 529 K CB -0.470 32.022 32.500 -0.014 0.000 0.716 529 K HN 0.203 nan 8.250 nan 0.000 0.439 530 Y N 1.722 121.992 120.300 -0.051 0.000 2.571 530 Y HA -0.060 4.505 4.550 0.024 0.000 0.294 530 Y C 2.655 178.549 175.900 -0.010 0.000 1.141 530 Y CA 0.267 58.339 58.100 -0.047 0.000 1.308 530 Y CB -0.673 37.736 38.460 -0.084 0.000 1.002 530 Y HN 0.112 nan 8.280 nan 0.000 0.551 531 S N 0.814 116.603 115.700 0.147 0.000 2.412 531 S HA -0.330 4.155 4.470 0.025 0.000 0.246 531 S C 2.170 176.934 174.600 0.272 0.000 1.073 531 S CA 2.149 60.465 58.200 0.193 0.000 1.186 531 S CB -0.720 62.568 63.200 0.146 0.000 1.084 531 S HN 0.600 nan 8.310 nan 0.000 0.434 532 L N 0.768 122.074 121.223 0.138 0.000 2.046 532 L HA -0.035 4.319 4.340 0.025 0.000 0.208 532 L C 2.562 179.480 176.870 0.080 0.000 1.077 532 L CA 1.512 56.402 54.840 0.083 0.000 0.747 532 L CB -0.807 41.267 42.059 0.024 0.000 0.896 532 L HN 0.492 nan 8.230 nan 0.000 0.432 533 A N -0.308 122.555 122.820 0.071 0.000 1.842 533 A HA -0.257 4.078 4.320 0.025 0.000 0.217 533 A C 2.139 179.792 177.584 0.115 0.000 1.206 533 A CA 2.482 54.557 52.037 0.063 0.000 0.630 533 A CB -1.334 17.698 19.000 0.052 0.000 0.839 533 A HN 0.284 nan 8.150 nan 0.000 0.447 534 V N -0.050 119.968 119.914 0.172 0.000 2.527 534 V HA -0.260 3.875 4.120 0.025 0.000 0.255 534 V C 2.746 179.004 176.094 0.275 0.000 1.081 534 V CA 2.333 64.778 62.300 0.241 0.000 1.092 534 V CB -1.008 30.967 31.823 0.254 0.000 0.673 534 V HN 0.673 nan 8.190 nan 0.000 0.470 535 S N 0.156 115.979 115.700 0.204 0.000 2.348 535 S HA -0.171 4.314 4.470 0.025 0.000 0.221 535 S C 2.075 176.690 174.600 0.025 0.000 1.033 535 S CA 1.916 60.136 58.200 0.033 0.000 1.010 535 S CB -0.272 62.903 63.200 -0.042 0.000 0.891 535 S HN 0.620 nan 8.310 nan 0.000 0.442 536 V N 0.458 120.393 119.914 0.036 0.000 2.759 536 V HA 0.038 4.173 4.120 0.025 0.000 0.256 536 V C 2.023 178.146 176.094 0.047 0.000 1.080 536 V CA 1.530 63.843 62.300 0.021 0.000 1.101 536 V CB -0.880 30.950 31.823 0.011 0.000 0.698 536 V HN 0.492 nan 8.190 nan 0.000 0.477 537 L N -0.641 120.641 121.223 0.098 0.000 2.131 537 L HA -0.066 4.289 4.340 0.025 0.000 0.210 537 L C 2.521 179.461 176.870 0.117 0.000 1.092 537 L CA 1.660 56.583 54.840 0.138 0.000 0.759 537 L CB -0.344 41.869 42.059 0.256 0.000 0.903 537 L HN 0.340 nan 8.230 nan 0.000 0.435 538 L N -1.561 119.732 121.223 0.117 0.000 2.071 538 L HA 0.181 4.536 4.340 0.025 0.000 0.201 538 L C 1.606 178.486 176.870 0.017 0.000 1.076 538 L CA 0.717 55.594 54.840 0.062 0.000 0.755 538 L CB -0.940 41.175 42.059 0.093 0.000 0.915 538 L HN 0.393 nan 8.230 nan 0.000 0.445 539 G N -0.235 108.567 108.800 0.003 0.000 2.512 539 G HA2 -0.301 3.674 3.960 0.025 0.000 0.254 539 G HA3 -0.301 3.674 3.960 0.025 0.000 0.254 539 G C 0.778 175.669 174.900 -0.015 0.000 1.199 539 G CA -0.092 45.000 45.100 -0.013 0.000 0.941 539 G HN 0.418 nan 8.290 nan 0.000 0.569 540 G N -0.837 107.959 108.800 -0.007 0.000 2.498 540 G HA2 0.129 4.104 3.960 0.025 0.000 0.219 540 G HA3 0.129 4.104 3.960 0.025 0.000 0.219 540 G C 1.685 176.604 174.900 0.033 0.000 1.119 540 G CA 2.272 47.375 45.100 0.004 0.000 0.766 540 G HN 1.404 nan 8.290 nan 0.000 0.552 541 T N 1.317 115.894 114.554 0.038 0.000 3.025 541 T HA 0.118 4.483 4.350 0.025 0.000 0.270 541 T C 2.628 177.386 174.700 0.096 0.000 1.126 541 T CA 0.895 63.038 62.100 0.071 0.000 1.105 541 T CB -0.087 68.814 68.868 0.055 0.000 0.884 541 T HN 0.378 nan 8.240 nan 0.000 0.522 542 A N 2.336 125.196 122.820 0.066 0.000 1.933 542 A HA -0.151 4.184 4.320 0.025 0.000 0.218 542 A C 2.025 179.711 177.584 0.170 0.000 1.175 542 A CA 1.161 53.243 52.037 0.076 0.000 0.628 542 A CB -0.423 18.553 19.000 -0.039 0.000 0.814 542 A HN 0.719 nan 8.150 nan 0.000 0.444 543 Q N -0.067 119.840 119.800 0.179 0.000 2.225 543 Q HA 0.291 4.646 4.340 0.025 0.000 0.259 543 Q C -0.542 175.610 176.000 0.254 0.000 0.872 543 Q CA -0.391 55.615 55.803 0.338 0.000 1.042 543 Q CB -0.413 28.569 28.738 0.406 0.000 1.142 543 Q HN 0.600 nan 8.270 nan 0.000 0.463 544 N N 0.936 119.748 118.700 0.186 0.000 2.530 544 N HA 0.235 4.990 4.740 0.025 0.000 0.273 544 N C -1.006 174.590 175.510 0.142 0.000 1.173 544 N CA -0.429 52.700 53.050 0.131 0.000 0.967 544 N CB 0.770 39.323 38.487 0.110 0.000 1.109 544 N HN 0.145 nan 8.380 nan 0.000 0.453 545 I N 2.553 123.176 120.570 0.088 0.000 2.304 545 I HA 0.101 4.286 4.170 0.025 0.000 0.291 545 I C -0.014 176.115 176.117 0.020 0.000 1.018 545 I CA -0.315 61.033 61.300 0.079 0.000 1.260 545 I CB 1.246 39.230 38.000 -0.027 0.000 1.390 545 I HN 0.166 nan 8.210 nan 0.000 0.475 546 V N 7.623 127.572 119.914 0.058 0.000 2.530 546 V HA 0.484 4.619 4.120 0.025 0.000 0.282 546 V C 0.156 176.246 176.094 -0.007 0.000 1.048 546 V CA -0.378 61.928 62.300 0.010 0.000 0.997 546 V CB 1.325 33.175 31.823 0.045 0.000 0.987 546 V HN 0.561 nan 8.190 nan 0.000 0.477 547 V N 3.724 123.611 119.914 -0.045 0.000 3.040 547 V HA 0.654 4.789 4.120 0.025 0.000 0.312 547 V C 0.812 176.884 176.094 -0.037 0.000 1.115 547 V CA -0.946 61.328 62.300 -0.044 0.000 0.998 547 V CB 2.176 33.955 31.823 -0.075 0.000 1.042 547 V HN 0.597 nan 8.190 nan 0.000 0.433 548 R N 1.783 122.270 120.500 -0.021 0.000 2.075 548 R HA 0.063 4.418 4.340 0.025 0.000 0.232 548 R C 0.393 176.677 176.300 -0.025 0.000 1.126 548 R CA 1.777 57.867 56.100 -0.016 0.000 0.963 548 R CB -0.663 29.635 30.300 -0.003 0.000 0.858 548 R HN 1.040 nan 8.270 nan 0.000 0.435 549 N N -3.063 115.621 118.700 -0.026 0.000 2.647 549 N HA 0.110 4.865 4.740 0.025 0.000 0.266 549 N C 0.504 175.995 175.510 -0.032 0.000 1.373 549 N CA -0.596 52.438 53.050 -0.027 0.000 0.807 549 N CB 1.029 39.507 38.487 -0.015 0.000 1.513 549 N HN -0.333 nan 8.380 nan 0.000 0.505 550 V N 0.256 120.152 119.914 -0.030 0.000 2.469 550 V HA -0.235 3.900 4.120 0.025 0.000 0.251 550 V C 0.915 176.997 176.094 -0.020 0.000 1.064 550 V CA 2.162 64.445 62.300 -0.030 0.000 1.066 550 V CB -1.041 30.768 31.823 -0.024 0.000 0.667 550 V HN 0.709 nan 8.190 nan 0.000 0.461 551 D N -0.026 120.368 120.400 -0.010 0.000 2.117 551 D HA -0.142 4.513 4.640 0.025 0.000 0.197 551 D C 2.251 178.558 176.300 0.012 0.000 0.987 551 D CA 1.757 55.758 54.000 0.002 0.000 0.829 551 D CB -0.464 40.340 40.800 0.006 0.000 0.961 551 D HN 0.381 nan 8.370 nan 0.000 0.460 552 T N 0.279 114.837 114.554 0.007 0.000 2.759 552 T HA -0.172 4.193 4.350 0.025 0.000 0.269 552 T C 2.040 176.714 174.700 -0.043 0.000 1.042 552 T CA 1.312 63.422 62.100 0.017 0.000 1.140 552 T CB -0.423 68.444 68.868 -0.002 0.000 0.864 552 T HN 0.221 nan 8.240 nan 0.000 0.455 553 A N 1.995 124.779 122.820 -0.060 0.000 1.858 553 A HA -0.132 4.203 4.320 0.025 0.000 0.216 553 A C 2.291 179.839 177.584 -0.060 0.000 1.190 553 A CA 1.589 53.575 52.037 -0.085 0.000 0.617 553 A CB -0.500 18.459 19.000 -0.069 0.000 0.827 553 A HN 0.435 nan 8.150 nan 0.000 0.443 554 K N -0.349 120.037 120.400 -0.023 0.000 2.103 554 K HA -0.140 4.195 4.320 0.025 0.000 0.207 554 K C 2.304 178.922 176.600 0.030 0.000 1.048 554 K CA 1.152 57.439 56.287 -0.000 0.000 0.930 554 K CB -0.367 32.137 32.500 0.008 0.000 0.716 554 K HN 0.470 nan 8.250 nan 0.000 0.444 555 A N 1.606 124.461 122.820 0.059 0.000 1.865 555 A HA -0.181 4.154 4.320 0.025 0.000 0.217 555 A C 2.135 179.835 177.584 0.194 0.000 1.191 555 A CA 1.452 53.587 52.037 0.164 0.000 0.623 555 A CB -0.621 18.540 19.000 0.268 0.000 0.826 555 A HN 0.183 nan 8.150 nan 0.000 0.444 556 I N -0.326 120.206 120.570 -0.064 0.000 2.179 556 I HA -0.216 3.969 4.170 0.025 0.000 0.242 556 I C 2.338 178.434 176.117 -0.034 0.000 1.088 556 I CA 1.250 62.389 61.300 -0.268 0.000 1.357 556 I CB -0.457 37.225 38.000 -0.531 0.000 1.051 556 I HN 0.153 nan 8.210 nan 0.000 0.409 557 V N 0.654 120.541 119.914 -0.045 0.000 2.392 557 V HA -0.290 3.845 4.120 0.025 0.000 0.249 557 V C 2.485 178.586 176.094 0.010 0.000 1.059 557 V CA 2.094 64.378 62.300 -0.027 0.000 1.051 557 V CB -0.667 31.140 31.823 -0.027 0.000 0.658 557 V HN 0.402 nan 8.190 nan 0.000 0.455 558 E N -0.108 120.129 120.200 0.061 0.000 2.072 558 E HA -0.171 4.194 4.350 0.025 0.000 0.190 558 E C 1.866 178.543 176.600 0.129 0.000 0.982 558 E CA 1.108 57.556 56.400 0.081 0.000 0.803 558 E CB -0.414 29.343 29.700 0.095 0.000 0.755 558 E HN 0.512 nan 8.360 nan 0.000 0.453 559 F N 0.861 120.847 119.950 0.060 0.000 2.069 559 F HA -0.179 4.362 4.527 0.024 0.000 0.298 559 F C 1.740 177.564 175.800 0.040 0.000 1.113 559 F CA 1.582 59.638 58.000 0.094 0.000 1.214 559 F CB -0.620 38.529 39.000 0.247 0.000 0.978 559 F HN 0.051 nan 8.300 nan 0.000 0.474 560 L N 0.158 121.208 121.223 -0.289 0.000 2.017 560 L HA -0.227 4.128 4.340 0.025 0.000 0.208 560 L C 2.600 179.319 176.870 -0.251 0.000 1.073 560 L CA 1.832 56.426 54.840 -0.410 0.000 0.745 560 L CB -0.785 41.149 42.059 -0.209 0.000 0.894 560 L HN 0.093 nan 8.230 nan 0.000 0.432 561 K N -0.706 119.617 120.400 -0.128 0.000 2.211 561 K HA -0.211 4.124 4.320 0.025 0.000 0.204 561 K C 2.269 178.821 176.600 -0.080 0.000 1.047 561 K CA 1.115 57.353 56.287 -0.081 0.000 0.935 561 K CB 0.160 32.637 32.500 -0.038 0.000 0.728 561 K HN 0.262 nan 8.250 nan 0.000 0.452 562 Q N 0.273 120.019 119.800 -0.090 0.000 1.984 562 Q HA -0.068 4.287 4.340 0.025 0.000 0.196 562 Q C 1.323 177.266 176.000 -0.094 0.000 0.975 562 Q CA 1.512 57.278 55.803 -0.062 0.000 0.827 562 Q CB -0.390 28.342 28.738 -0.011 0.000 0.894 562 Q HN 0.346 nan 8.270 nan 0.000 0.438 563 N N 1.460 120.053 118.700 -0.177 0.000 2.501 563 N HA -0.012 4.743 4.740 0.025 0.000 0.195 563 N C -0.680 174.739 175.510 -0.152 0.000 1.213 563 N CA 0.079 53.029 53.050 -0.166 0.000 0.864 563 N CB 0.051 38.394 38.487 -0.240 0.000 0.999 563 N HN 0.206 nan 8.380 nan 0.000 0.454 564 E N -0.807 119.310 120.200 -0.139 0.000 2.294 564 E HA -0.296 4.069 4.350 0.025 0.000 0.228 564 E C 0.214 176.749 176.600 -0.109 0.000 1.253 564 E CA 0.320 56.658 56.400 -0.104 0.000 0.716 564 E CB -1.103 28.559 29.700 -0.065 0.000 1.184 564 E HN 0.586 nan 8.360 nan 0.000 0.374 565 A N 0.302 123.024 122.820 -0.165 0.000 2.235 565 A HA 0.385 4.720 4.320 0.025 0.000 0.208 565 A C 1.130 178.661 177.584 -0.088 0.000 1.172 565 A CA 1.180 53.135 52.037 -0.137 0.000 0.786 565 A CB 0.188 19.056 19.000 -0.219 0.000 0.804 565 A HN 0.829 nan 8.150 nan 0.000 0.479 566 G N -1.015 107.735 108.800 -0.082 0.000 2.434 566 G HA2 0.017 3.992 3.960 0.025 0.000 0.671 566 G HA3 0.017 3.992 3.960 0.025 0.000 0.671 566 G C -0.688 174.181 174.900 -0.052 0.000 1.280 566 G CA -0.724 44.347 45.100 -0.049 0.000 0.975 566 G HN 0.540 nan 8.290 nan 0.000 0.510 567 R N -1.022 119.461 120.500 -0.029 0.000 2.758 567 R HA 0.846 5.201 4.340 0.025 0.000 0.265 567 R C 0.100 176.393 176.300 -0.012 0.000 1.016 567 R CA -0.375 55.710 56.100 -0.026 0.000 1.040 567 R CB 2.051 32.341 30.300 -0.017 0.000 1.152 567 R HN 1.539 nan 8.270 nan 0.000 0.503 568 V N -2.709 117.195 119.914 -0.016 0.000 3.232 568 V HA 0.608 4.743 4.120 0.025 0.000 0.303 568 V C -0.856 175.235 176.094 -0.005 0.000 1.311 568 V CA -0.782 61.518 62.300 -0.000 0.000 1.061 568 V CB 2.306 34.120 31.823 -0.016 0.000 1.085 568 V HN 0.709 nan 8.190 nan 0.000 0.447 569 T N 2.785 117.346 114.554 0.012 0.000 2.786 569 T HA 0.711 5.076 4.350 0.025 0.000 0.283 569 T C -0.424 174.272 174.700 -0.007 0.000 0.992 569 T CA -0.059 62.046 62.100 0.008 0.000 0.954 569 T CB 0.812 69.701 68.868 0.034 0.000 0.934 569 T HN 0.645 nan 8.240 nan 0.000 0.440 570 I N 3.727 124.274 120.570 -0.039 0.000 2.359 570 I HA 0.409 4.594 4.170 0.025 0.000 0.294 570 I C -0.384 175.677 176.117 -0.093 0.000 0.987 570 I CA -0.846 60.412 61.300 -0.069 0.000 1.225 570 I CB 1.491 39.435 38.000 -0.094 0.000 1.366 570 I HN 0.359 nan 8.210 nan 0.000 0.466 571 L N 8.275 129.425 121.223 -0.122 0.000 2.335 571 L HA 0.385 4.740 4.340 0.025 0.000 0.268 571 L C -2.314 174.441 176.870 -0.191 0.000 1.037 571 L CA -1.734 52.972 54.840 -0.223 0.000 0.895 571 L CB 0.851 42.725 42.059 -0.308 0.000 1.266 571 L HN 0.284 nan 8.230 nan 0.000 0.439 572 P HA 0.112 nan 4.420 nan 0.000 0.282 572 P C 0.909 178.131 177.300 -0.131 0.000 1.262 572 P CA -0.308 62.721 63.100 -0.119 0.000 0.773 572 P CB 1.550 33.196 31.700 -0.090 0.000 0.879 573 L N 2.415 123.577 121.223 -0.102 0.000 2.187 573 L HA -0.160 4.195 4.340 0.025 0.000 0.213 573 L C 1.811 178.640 176.870 -0.069 0.000 1.100 573 L CA 1.593 56.379 54.840 -0.091 0.000 0.765 573 L CB -0.644 41.381 42.059 -0.056 0.000 0.904 573 L HN 0.461 nan 8.230 nan 0.000 0.437 574 D N -0.961 119.405 120.400 -0.056 0.000 2.325 574 D HA -0.055 4.600 4.640 0.025 0.000 0.225 574 D C 1.518 177.795 176.300 -0.039 0.000 1.096 574 D CA 0.219 54.196 54.000 -0.038 0.000 0.844 574 D CB 0.798 41.582 40.800 -0.028 0.000 0.925 574 D HN 0.288 nan 8.370 nan 0.000 0.513 575 L N 0.178 121.366 121.223 -0.059 0.000 2.966 575 L HA 0.254 4.609 4.340 0.025 0.000 0.262 575 L C 0.017 176.854 176.870 -0.056 0.000 1.068 575 L CA -0.065 54.745 54.840 -0.050 0.000 1.004 575 L CB 0.096 42.123 42.059 -0.054 0.000 1.629 575 L HN -0.039 nan 8.230 nan 0.000 0.542 576 I N 0.099 120.597 120.570 -0.119 0.000 2.692 576 I HA 0.278 4.463 4.170 0.025 0.000 0.284 576 I C 0.027 176.153 176.117 0.015 0.000 1.159 576 I CA -0.056 61.161 61.300 -0.138 0.000 1.423 576 I CB -0.120 37.574 38.000 -0.509 0.000 1.380 576 I HN 0.178 nan 8.210 nan 0.000 0.580 577 D N 3.544 124.036 120.400 0.154 0.000 2.277 577 D HA 0.498 5.153 4.640 0.025 0.000 0.249 577 D C 0.892 177.337 176.300 0.241 0.000 1.134 577 D CA -0.238 53.861 54.000 0.165 0.000 0.863 577 D CB 1.363 42.252 40.800 0.149 0.000 1.143 577 D HN 0.824 nan 8.370 nan 0.000 0.458 578 G N 2.132 111.040 108.800 0.181 0.000 3.159 578 G HA2 0.058 4.033 3.960 0.025 0.000 0.232 578 G HA3 0.058 4.033 3.960 0.025 0.000 0.232 578 G C 0.392 175.472 174.900 0.299 0.000 1.116 578 G CA -0.022 45.213 45.100 0.226 0.000 0.767 578 G HN 0.563 nan 8.290 nan 0.000 0.547 579 S N 0.597 116.416 115.700 0.197 0.000 2.568 579 S HA 0.595 5.079 4.470 0.025 0.000 0.282 579 S C -0.356 174.387 174.600 0.239 0.000 1.338 579 S CA -0.310 57.964 58.200 0.124 0.000 1.045 579 S CB 0.501 63.720 63.200 0.031 0.000 0.873 579 S HN 0.855 nan 8.310 nan 0.000 0.516 580 F N -0.756 119.219 119.950 0.043 0.000 2.688 580 F HA 0.700 5.241 4.527 0.023 0.000 0.308 580 F C -1.466 174.367 175.800 0.055 0.000 1.117 580 F CA -1.385 56.646 58.000 0.053 0.000 0.976 580 F CB 0.569 39.612 39.000 0.072 0.000 1.291 580 F HN 0.620 nan 8.300 nan 0.000 0.439 581 N N 0.989 119.778 118.700 0.148 0.000 2.272 581 N HA 0.697 5.452 4.740 0.025 0.000 0.305 581 N C -1.444 174.185 175.510 0.198 0.000 1.103 581 N CA -1.005 52.085 53.050 0.068 0.000 0.791 581 N CB 1.895 40.399 38.487 0.029 0.000 1.356 581 N HN 0.754 nan 8.380 nan 0.000 0.486 582 R N 0.335 120.915 120.500 0.134 0.000 2.540 582 R HA 0.633 4.987 4.340 0.025 0.000 0.287 582 R C -0.904 175.467 176.300 0.118 0.000 0.980 582 R CA -0.528 55.672 56.100 0.167 0.000 0.966 582 R CB 0.671 30.980 30.300 0.015 0.000 1.106 582 R HN 0.683 nan 8.270 nan 0.000 0.480 583 I N 0.307 120.962 120.570 0.141 0.000 2.530 583 I HA 0.317 4.502 4.170 0.025 0.000 0.297 583 I C -0.010 176.143 176.117 0.061 0.000 1.011 583 I CA -0.385 60.965 61.300 0.083 0.000 1.107 583 I CB 2.040 40.066 38.000 0.044 0.000 1.285 583 I HN 0.432 nan 8.210 nan 0.000 0.436 584 S N 3.278 119.012 115.700 0.056 0.000 2.548 584 S HA 0.495 4.980 4.470 0.025 0.000 0.277 584 S C 1.160 175.783 174.600 0.038 0.000 1.315 584 S CA 0.577 58.797 58.200 0.033 0.000 1.050 584 S CB 0.193 63.411 63.200 0.030 0.000 0.918 584 S HN 1.258 nan 8.310 nan 0.000 0.497 585 G N 4.033 112.829 108.800 -0.006 0.000 2.234 585 G HA2 -0.229 3.746 3.960 0.025 0.000 0.260 585 G HA3 -0.229 3.746 3.960 0.025 0.000 0.260 585 G C 0.787 175.643 174.900 -0.073 0.000 0.987 585 G CA 0.370 45.462 45.100 -0.013 0.000 0.625 585 G HN 0.680 nan 8.290 nan 0.000 0.532 586 L N 1.194 122.332 121.223 -0.142 0.000 2.042 586 L HA -0.121 4.234 4.340 0.025 0.000 0.210 586 L C 3.071 179.515 176.870 -0.710 0.000 1.076 586 L CA 2.481 57.122 54.840 -0.332 0.000 0.749 586 L CB -0.312 41.543 42.059 -0.339 0.000 0.893 586 L HN 0.650 nan 8.230 nan 0.000 0.432 587 E N -0.610 119.085 120.200 -0.842 0.000 2.333 587 E HA -0.210 4.155 4.350 0.025 0.000 0.198 587 E C 0.666 177.010 176.600 -0.428 0.000 1.007 587 E CA 0.883 56.608 56.400 -1.124 0.000 0.845 587 E CB -0.570 28.848 29.700 -0.470 0.000 0.766 587 E HN 0.548 nan 8.360 nan 0.000 0.507 588 N N 1.098 119.657 118.700 -0.234 0.000 2.295 588 N HA 0.070 4.825 4.740 0.025 0.000 0.221 588 N C -0.363 175.139 175.510 -0.012 0.000 1.129 588 N CA 0.031 53.040 53.050 -0.068 0.000 0.836 588 N CB 0.595 39.062 38.487 -0.033 0.000 1.040 588 N HN 0.202 nan 8.380 nan 0.000 0.494 589 E N 0.701 120.892 120.200 -0.016 0.000 2.248 589 E HA 0.233 4.598 4.350 0.025 0.000 0.272 589 E C -0.092 176.580 176.600 0.119 0.000 1.008 589 E CA -0.696 55.750 56.400 0.076 0.000 0.856 589 E CB 0.777 30.537 29.700 0.100 0.000 1.120 589 E HN -0.140 nan 8.360 nan 0.000 0.397 590 R N 2.192 122.755 120.500 0.104 0.000 2.549 590 R HA 0.096 4.451 4.340 0.025 0.000 0.336 590 R C 0.690 177.051 176.300 0.100 0.000 0.891 590 R CA 1.139 57.294 56.100 0.091 0.000 1.102 590 R CB -0.837 29.505 30.300 0.070 0.000 0.899 590 R HN 0.881 nan 8.270 nan 0.000 0.407 591 G N 2.981 111.838 108.800 0.096 0.000 2.148 591 G HA2 -0.327 3.648 3.960 0.025 0.000 0.254 591 G HA3 -0.327 3.648 3.960 0.025 0.000 0.254 591 G C 0.247 175.198 174.900 0.084 0.000 0.981 591 G CA 0.117 45.260 45.100 0.072 0.000 0.670 591 G HN 0.586 nan 8.290 nan 0.000 0.528 592 F N 0.055 119.999 119.950 -0.010 0.000 2.633 592 F HA 0.378 4.917 4.527 0.021 0.000 0.338 592 F C 1.322 177.111 175.800 -0.019 0.000 1.206 592 F CA 1.507 59.489 58.000 -0.030 0.000 1.378 592 F CB 0.941 39.927 39.000 -0.023 0.000 1.116 592 F HN 0.135 nan 8.300 nan 0.000 0.615 593 V N 1.841 121.196 119.914 -0.932 0.000 3.869 593 V HA 0.372 4.507 4.120 0.025 0.000 0.310 593 V C 0.074 175.815 176.094 -0.588 0.000 1.641 593 V CA 0.149 62.152 62.300 -0.496 0.000 1.269 593 V CB -0.280 31.364 31.823 -0.297 0.000 0.997 593 V HN 1.422 nan 8.190 nan 0.000 0.435 594 G N -0.115 107.932 108.800 -1.254 0.000 2.570 594 G HA2 -0.040 3.935 3.960 0.025 0.000 0.686 594 G HA3 -0.040 3.935 3.960 0.025 0.000 0.686 594 G C -1.072 173.631 174.900 -0.329 0.000 1.257 594 G CA -0.866 44.004 45.100 -0.384 0.000 0.846 594 G HN 0.061 nan 8.290 nan 0.000 0.627 595 Y N 0.735 121.033 120.300 -0.003 0.000 2.319 595 Y HA 0.490 5.050 4.550 0.017 0.000 0.328 595 Y C 1.818 177.689 175.900 -0.047 0.000 1.133 595 Y CA 0.696 58.809 58.100 0.022 0.000 1.265 595 Y CB 1.502 40.016 38.460 0.089 0.000 1.218 595 Y HN 0.961 nan 8.280 nan 0.000 0.508 596 A N 2.551 125.400 122.820 0.050 0.000 1.933 596 A HA -0.168 4.166 4.320 0.025 0.000 0.218 596 A C 2.259 179.763 177.584 -0.133 0.000 1.175 596 A CA 1.854 53.880 52.037 -0.019 0.000 0.628 596 A CB -1.007 18.055 19.000 0.104 0.000 0.814 596 A HN 0.741 nan 8.150 nan 0.000 0.444 597 V N 0.808 120.713 119.914 -0.015 0.000 2.453 597 V HA -0.238 3.897 4.120 0.025 0.000 0.252 597 V C 1.378 177.390 176.094 -0.136 0.000 1.068 597 V CA 2.699 64.946 62.300 -0.087 0.000 1.070 597 V CB -0.761 31.033 31.823 -0.048 0.000 0.664 597 V HN 0.564 nan 8.190 nan 0.000 0.461 598 D N -0.126 120.230 120.400 -0.073 0.000 2.392 598 D HA -0.016 4.639 4.640 0.025 0.000 0.228 598 D C 1.011 177.186 176.300 -0.208 0.000 1.003 598 D CA 0.682 54.623 54.000 -0.098 0.000 0.917 598 D CB 0.122 40.911 40.800 -0.017 0.000 0.890 598 D HN 0.435 nan 8.370 nan 0.000 0.532 599 L N -0.404 120.648 121.223 -0.285 0.000 2.910 599 L HA 0.216 4.571 4.340 0.025 0.000 0.252 599 L C -0.124 176.483 176.870 -0.438 0.000 1.195 599 L CA -0.088 54.518 54.840 -0.391 0.000 1.003 599 L CB 0.957 42.856 42.059 -0.266 0.000 1.328 599 L HN -0.299 nan 8.230 nan 0.000 0.540 600 V N -1.338 118.323 119.914 -0.421 0.000 3.114 600 V HA 0.597 4.732 4.120 0.025 0.000 0.308 600 V C -0.572 175.285 176.094 -0.395 0.000 1.168 600 V CA -0.987 61.026 62.300 -0.479 0.000 1.015 600 V CB 3.141 34.588 31.823 -0.627 0.000 1.050 600 V HN -0.133 nan 8.190 nan 0.000 0.433 601 K N 1.506 121.599 120.400 -0.512 0.000 2.371 601 K HA 0.723 5.058 4.320 0.025 0.000 0.251 601 K C -1.735 174.537 176.600 -0.546 0.000 0.934 601 K CA -0.310 55.764 56.287 -0.354 0.000 0.798 601 K CB 2.417 34.770 32.500 -0.244 0.000 1.204 601 K HN 0.518 nan 8.250 nan 0.000 0.427 602 F N 1.801 121.743 119.950 -0.014 0.000 2.565 602 F HA 0.307 4.851 4.527 0.028 0.000 0.313 602 F C -1.469 174.339 175.800 0.014 0.000 1.091 602 F CA -1.762 56.249 58.000 0.018 0.000 0.915 602 F CB 1.946 40.976 39.000 0.049 0.000 1.208 602 F HN 0.298 nan 8.300 nan 0.000 0.453 603 P HA -0.010 nan 4.420 nan 0.000 0.246 603 P C 0.750 178.119 177.300 0.116 0.000 1.675 603 P CA 0.924 64.101 63.100 0.128 0.000 0.908 603 P CB -0.137 31.627 31.700 0.106 0.000 1.890 604 S N 1.130 116.904 115.700 0.123 0.000 2.061 604 S HA -0.357 4.128 4.470 0.025 0.000 0.242 604 S C 1.391 176.031 174.600 0.067 0.000 1.092 604 S CA 2.063 60.316 58.200 0.087 0.000 1.865 604 S CB -2.465 60.772 63.200 0.061 0.000 2.426 604 S HN 0.489 nan 8.310 nan 0.000 0.564 605 D N 2.347 122.784 120.400 0.061 0.000 2.390 605 D HA 0.014 4.669 4.640 0.025 0.000 0.235 605 D C 1.303 177.625 176.300 0.038 0.000 1.040 605 D CA 1.032 55.057 54.000 0.043 0.000 0.923 605 D CB -0.379 40.446 40.800 0.040 0.000 0.886 605 D HN 0.716 nan 8.370 nan 0.000 0.532 606 L N -0.303 120.949 121.223 0.050 0.000 3.184 606 L HA 0.175 4.530 4.340 0.025 0.000 0.283 606 L C 1.953 178.762 176.870 -0.102 0.000 1.218 606 L CA -0.254 54.589 54.840 0.004 0.000 1.028 606 L CB 0.378 42.494 42.059 0.096 0.000 1.400 606 L HN -0.088 nan 8.230 nan 0.000 0.591 607 E N 1.020 121.204 120.200 -0.027 0.000 2.114 607 E HA -0.244 4.120 4.350 0.025 0.000 0.199 607 E C 2.018 178.562 176.600 -0.094 0.000 1.008 607 E CA 2.306 58.685 56.400 -0.036 0.000 0.810 607 E CB 0.204 29.930 29.700 0.042 0.000 0.739 607 E HN 0.448 nan 8.360 nan 0.000 0.456 608 V N -0.348 119.531 119.914 -0.058 0.000 2.261 608 V HA -0.242 3.893 4.120 0.025 0.000 0.246 608 V C 2.429 178.472 176.094 -0.085 0.000 1.047 608 V CA 1.612 63.898 62.300 -0.023 0.000 1.015 608 V CB -1.045 30.773 31.823 -0.008 0.000 0.642 608 V HN 0.253 nan 8.190 nan 0.000 0.446 609 L N 2.509 123.619 121.223 -0.188 0.000 2.151 609 L HA -0.100 4.254 4.340 0.025 0.000 0.215 609 L C 2.325 178.970 176.870 -0.376 0.000 1.084 609 L CA 2.363 57.061 54.840 -0.237 0.000 0.764 609 L CB -1.386 40.507 42.059 -0.276 0.000 0.891 609 L HN 0.409 nan 8.230 nan 0.000 0.435 610 G N -1.577 106.797 108.800 -0.709 0.000 2.414 610 G HA2 -0.153 3.822 3.960 0.025 0.000 0.215 610 G HA3 -0.153 3.822 3.960 0.025 0.000 0.215 610 G C 1.509 176.343 174.900 -0.111 0.000 1.188 610 G CA 0.466 45.197 45.100 -0.615 0.000 0.783 610 G HN 0.573 nan 8.290 nan 0.000 0.537 611 G N 0.174 108.917 108.800 -0.095 0.000 2.443 611 G HA2 -0.139 3.836 3.960 0.025 0.000 0.219 611 G HA3 -0.139 3.836 3.960 0.025 0.000 0.219 611 G C 1.577 176.502 174.900 0.041 0.000 1.131 611 G CA 0.861 45.929 45.100 -0.054 0.000 0.775 611 G HN 0.382 nan 8.290 nan 0.000 0.547 612 F N 0.929 120.829 119.950 -0.084 0.000 2.128 612 F HA 0.138 4.680 4.527 0.025 0.000 0.295 612 F C 2.306 178.009 175.800 -0.162 0.000 1.100 612 F CA 1.098 59.047 58.000 -0.085 0.000 1.260 612 F CB -0.085 38.858 39.000 -0.095 0.000 1.009 612 F HN 0.034 nan 8.300 nan 0.000 0.476 613 L N -1.402 119.680 121.223 -0.236 0.000 2.131 613 L HA -0.019 4.336 4.340 0.025 0.000 0.206 613 L C 0.325 176.637 176.870 -0.931 0.000 1.087 613 L CA 0.614 55.062 54.840 -0.653 0.000 0.767 613 L CB -0.343 41.271 42.059 -0.742 0.000 0.917 613 L HN 0.119 nan 8.230 nan 0.000 0.441 614 F N -2.608 117.315 119.950 -0.045 0.000 3.342 614 F HA 0.588 5.130 4.527 0.024 0.000 0.323 614 F C 1.519 177.247 175.800 -0.120 0.000 1.398 614 F CA -0.115 57.857 58.000 -0.047 0.000 1.025 614 F CB -0.379 38.630 39.000 0.015 0.000 1.638 614 F HN -0.180 nan 8.300 nan 0.000 0.473 615 G N 0.344 109.207 108.800 0.105 0.000 2.435 615 G HA2 -0.393 3.582 3.960 0.025 0.000 0.245 615 G HA3 -0.393 3.582 3.960 0.025 0.000 0.245 615 G C 0.655 175.631 174.900 0.127 0.000 1.073 615 G CA 0.988 45.978 45.100 -0.183 0.000 0.638 615 G HN 0.667 nan 8.290 nan 0.000 0.521 616 N N 0.089 118.867 118.700 0.130 0.000 2.205 616 N HA 0.299 5.053 4.740 0.025 0.000 0.201 616 N C 0.154 175.717 175.510 0.087 0.000 1.128 616 N CA 0.409 53.550 53.050 0.152 0.000 0.867 616 N CB 0.330 38.878 38.487 0.100 0.000 0.996 616 N HN 0.392 nan 8.380 nan 0.000 0.503 617 S N 0.229 115.984 115.700 0.091 0.000 2.608 617 S HA 0.554 5.038 4.470 0.025 0.000 0.291 617 S C -0.402 174.193 174.600 -0.009 0.000 1.146 617 S CA -0.582 57.648 58.200 0.050 0.000 1.043 617 S CB 2.722 65.987 63.200 0.108 0.000 1.037 617 S HN -0.137 nan 8.310 nan 0.000 0.520 618 V N 1.891 121.752 119.914 -0.088 0.000 2.925 618 V HA 0.487 4.621 4.120 0.025 0.000 0.311 618 V C -0.743 175.229 176.094 -0.203 0.000 1.104 618 V CA -0.727 61.436 62.300 -0.227 0.000 0.954 618 V CB 2.242 33.907 31.823 -0.263 0.000 1.022 618 V HN 0.697 nan 8.190 nan 0.000 0.427 619 V N 4.276 124.008 119.914 -0.302 0.000 2.483 619 V HA 0.735 4.870 4.120 0.025 0.000 0.295 619 V C -0.006 175.893 176.094 -0.326 0.000 1.035 619 V CA -0.258 61.896 62.300 -0.244 0.000 0.896 619 V CB 1.761 33.466 31.823 -0.196 0.000 0.986 619 V HN 0.805 nan 8.190 nan 0.000 0.447 620 V N 1.779 121.577 119.914 -0.193 0.000 3.145 620 V HA 0.613 4.748 4.120 0.025 0.000 0.311 620 V C 0.626 176.661 176.094 -0.098 0.000 1.238 620 V CA -0.486 61.722 62.300 -0.153 0.000 1.066 620 V CB 1.786 33.564 31.823 -0.075 0.000 1.144 620 V HN 0.683 nan 8.190 nan 0.000 0.465 621 E N 0.592 120.757 120.200 -0.059 0.000 2.024 621 E HA 0.112 4.477 4.350 0.025 0.000 0.190 621 E C 0.691 177.273 176.600 -0.029 0.000 0.974 621 E CA 1.469 57.844 56.400 -0.041 0.000 0.810 621 E CB 0.047 29.735 29.700 -0.021 0.000 0.775 621 E HN 0.951 nan 8.360 nan 0.000 0.453 622 T N -1.661 112.882 114.554 -0.017 0.000 2.924 622 T HA 0.223 4.588 4.350 0.025 0.000 0.291 622 T C 0.703 175.398 174.700 -0.008 0.000 1.045 622 T CA -0.829 61.264 62.100 -0.011 0.000 1.015 622 T CB 1.838 70.703 68.868 -0.005 0.000 1.103 622 T HN 0.020 nan 8.240 nan 0.000 0.496 623 L N 1.165 122.384 121.223 -0.006 0.000 2.187 623 L HA 0.043 4.398 4.340 0.025 0.000 0.213 623 L C 1.420 178.293 176.870 0.004 0.000 1.100 623 L CA 2.042 56.880 54.840 -0.003 0.000 0.765 623 L CB -1.225 40.833 42.059 -0.003 0.000 0.904 623 L HN 0.806 nan 8.230 nan 0.000 0.437 624 D N -0.649 119.755 120.400 0.006 0.000 2.123 624 D HA -0.144 4.511 4.640 0.025 0.000 0.200 624 D C 1.702 178.014 176.300 0.020 0.000 0.976 624 D CA 1.269 55.277 54.000 0.012 0.000 0.831 624 D CB -0.161 40.646 40.800 0.011 0.000 0.974 624 D HN 0.359 nan 8.370 nan 0.000 0.469 625 D N 0.718 121.129 120.400 0.019 0.000 2.104 625 D HA -0.146 4.509 4.640 0.025 0.000 0.194 625 D C 2.103 178.424 176.300 0.034 0.000 0.994 625 D CA 1.362 55.381 54.000 0.031 0.000 0.830 625 D CB -0.498 40.316 40.800 0.025 0.000 0.959 625 D HN 0.184 nan 8.370 nan 0.000 0.452 626 A N 0.969 123.801 122.820 0.018 0.000 1.851 626 A HA -0.191 4.144 4.320 0.025 0.000 0.216 626 A C 2.431 180.032 177.584 0.029 0.000 1.195 626 A CA 1.390 53.437 52.037 0.016 0.000 0.622 626 A CB -0.947 18.054 19.000 0.002 0.000 0.831 626 A HN 0.214 nan 8.150 nan 0.000 0.444 627 I N -0.953 119.632 120.570 0.025 0.000 2.208 627 I HA -0.289 3.895 4.170 0.025 0.000 0.245 627 I C 2.722 178.863 176.117 0.040 0.000 1.097 627 I CA 1.850 63.166 61.300 0.028 0.000 1.363 627 I CB -0.382 37.629 38.000 0.020 0.000 1.051 627 I HN 0.390 nan 8.210 nan 0.000 0.413 628 R N 1.048 121.574 120.500 0.044 0.000 2.082 628 R HA -0.244 4.111 4.340 0.025 0.000 0.234 628 R C 2.455 178.807 176.300 0.087 0.000 1.136 628 R CA 2.165 58.298 56.100 0.054 0.000 0.935 628 R CB -0.356 29.976 30.300 0.053 0.000 0.842 628 R HN 0.268 nan 8.270 nan 0.000 0.430 629 M N 0.853 120.518 119.600 0.108 0.000 2.073 629 M HA -0.254 4.241 4.480 0.025 0.000 0.258 629 M C 2.185 178.598 176.300 0.189 0.000 1.070 629 M CA 2.234 57.639 55.300 0.176 0.000 1.103 629 M CB -0.172 32.497 32.600 0.114 0.000 1.321 629 M HN -0.004 nan 8.290 nan 0.000 0.405 630 K N 0.196 120.661 120.400 0.108 0.000 2.211 630 K HA -0.158 4.176 4.320 0.025 0.000 0.204 630 K C 1.651 178.306 176.600 0.091 0.000 1.047 630 K CA 1.633 57.974 56.287 0.091 0.000 0.935 630 K CB -0.020 32.511 32.500 0.052 0.000 0.728 630 K HN 0.406 nan 8.250 nan 0.000 0.452 631 K N -0.240 120.206 120.400 0.077 0.000 2.186 631 K HA -0.039 4.296 4.320 0.025 0.000 0.202 631 K C 1.953 178.576 176.600 0.038 0.000 1.052 631 K CA 0.785 57.101 56.287 0.049 0.000 0.965 631 K CB 0.043 32.562 32.500 0.032 0.000 0.746 631 K HN 0.084 nan 8.250 nan 0.000 0.457 632 K N 0.303 120.735 120.400 0.052 0.000 1.973 632 K HA -0.141 4.194 4.320 0.025 0.000 0.210 632 K C 1.675 178.194 176.600 -0.135 0.000 1.045 632 K CA 1.552 57.803 56.287 -0.059 0.000 0.937 632 K CB -0.080 32.369 32.500 -0.085 0.000 0.721 632 K HN 0.059 nan 8.250 nan 0.000 0.438 633 Y N 0.189 120.499 120.300 0.017 0.000 2.519 633 Y HA 0.094 4.652 4.550 0.014 0.000 0.287 633 Y C 0.552 176.463 175.900 0.018 0.000 1.128 633 Y CA 0.298 58.410 58.100 0.019 0.000 1.282 633 Y CB -0.006 38.469 38.460 0.025 0.000 1.027 633 Y HN 0.103 nan 8.280 nan 0.000 0.551 634 R N 1.247 121.839 120.500 0.153 0.000 3.034 634 R HA -0.197 4.158 4.340 0.025 0.000 0.237 634 R C -0.995 175.359 176.300 0.089 0.000 0.861 634 R CA 0.231 56.386 56.100 0.091 0.000 0.588 634 R CB -1.899 28.429 30.300 0.048 0.000 1.035 634 R HN 0.445 nan 8.270 nan 0.000 0.488 635 L N -0.495 120.793 121.223 0.107 0.000 2.755 635 L HA 0.366 4.720 4.340 0.025 0.000 0.243 635 L C 1.163 178.066 176.870 0.056 0.000 1.579 635 L CA -0.203 54.687 54.840 0.083 0.000 1.669 635 L CB 0.479 42.598 42.059 0.101 0.000 2.294 635 L HN 0.505 nan 8.230 nan 0.000 0.588 636 N N -0.987 117.741 118.700 0.047 0.000 2.610 636 N HA 0.096 4.851 4.740 0.025 0.000 0.309 636 N C -0.663 174.861 175.510 0.024 0.000 1.536 636 N CA -0.422 52.646 53.050 0.029 0.000 0.954 636 N CB 0.405 38.906 38.487 0.024 0.000 1.310 636 N HN 0.536 nan 8.380 nan 0.000 0.502 637 T N -1.217 113.352 114.554 0.025 0.000 2.837 637 T HA 0.341 4.706 4.350 0.025 0.000 0.285 637 T C 0.270 174.969 174.700 -0.001 0.000 0.984 637 T CA -0.931 61.178 62.100 0.014 0.000 1.049 637 T CB 1.538 70.407 68.868 0.002 0.000 0.947 637 T HN 0.127 nan 8.240 nan 0.000 0.472 638 R N 2.490 122.985 120.500 -0.009 0.000 2.490 638 R HA 0.555 4.910 4.340 0.025 0.000 0.278 638 R C -0.330 175.959 176.300 -0.019 0.000 1.069 638 R CA -0.462 55.628 56.100 -0.016 0.000 1.080 638 R CB 0.675 30.959 30.300 -0.025 0.000 1.030 638 R HN 0.699 nan 8.270 nan 0.000 0.491 639 I N 0.976 121.534 120.570 -0.020 0.000 2.571 639 I HA 0.363 4.548 4.170 0.025 0.000 0.289 639 I C -0.610 175.491 176.117 -0.026 0.000 1.115 639 I CA -0.795 60.486 61.300 -0.032 0.000 1.045 639 I CB 2.211 40.194 38.000 -0.027 0.000 1.238 639 I HN 0.583 nan 8.210 nan 0.000 0.424 640 A N 3.764 126.562 122.820 -0.036 0.000 2.342 640 A HA 0.840 5.175 4.320 0.025 0.000 0.323 640 A C -0.048 177.510 177.584 -0.044 0.000 1.125 640 A CA -0.527 51.494 52.037 -0.026 0.000 0.785 640 A CB 1.388 20.384 19.000 -0.007 0.000 1.221 640 A HN 0.722 nan 8.150 nan 0.000 0.463 641 T N -0.235 114.298 114.554 -0.034 0.000 2.912 641 T HA 0.505 4.870 4.350 0.025 0.000 0.280 641 T C 0.941 175.617 174.700 -0.040 0.000 0.989 641 T CA -0.582 61.494 62.100 -0.039 0.000 0.995 641 T CB 0.480 69.332 68.868 -0.027 0.000 1.077 641 T HN 0.363 nan 8.240 nan 0.000 0.531 642 L N -0.060 121.136 121.223 -0.044 0.000 2.376 642 L HA 0.088 4.443 4.340 0.025 0.000 0.219 642 L C 1.802 178.650 176.870 -0.036 0.000 1.133 642 L CA 0.955 55.768 54.840 -0.046 0.000 0.816 642 L CB -0.437 41.592 42.059 -0.051 0.000 0.933 642 L HN 0.703 nan 8.230 nan 0.000 0.449 643 D N -0.449 119.934 120.400 -0.029 0.000 2.323 643 D HA 0.063 4.718 4.640 0.025 0.000 0.209 643 D C 1.554 177.842 176.300 -0.020 0.000 0.973 643 D CA 1.136 55.121 54.000 -0.024 0.000 0.874 643 D CB 0.482 41.270 40.800 -0.019 0.000 0.930 643 D HN 0.313 nan 8.370 nan 0.000 0.521 644 G N 0.029 108.818 108.800 -0.019 0.000 2.192 644 G HA2 -0.213 3.762 3.960 0.025 0.000 0.193 644 G HA3 -0.213 3.762 3.960 0.025 0.000 0.193 644 G C 0.120 175.014 174.900 -0.011 0.000 0.999 644 G CA -0.457 44.635 45.100 -0.014 0.000 0.659 644 G HN 0.215 nan 8.290 nan 0.000 0.503 645 E N -0.419 119.774 120.200 -0.012 0.000 2.392 645 E HA 0.725 5.090 4.350 0.025 0.000 0.256 645 E C -0.047 176.548 176.600 -0.009 0.000 1.145 645 E CA 0.049 56.443 56.400 -0.010 0.000 0.929 645 E CB 0.922 30.616 29.700 -0.010 0.000 0.998 645 E HN 0.231 nan 8.360 nan 0.000 0.442 646 L N 1.270 122.488 121.223 -0.008 0.000 2.445 646 L HA 0.442 4.797 4.340 0.025 0.000 0.262 646 L C -1.440 175.426 176.870 -0.007 0.000 0.974 646 L CA -0.354 54.482 54.840 -0.007 0.000 0.822 646 L CB 1.729 43.785 42.059 -0.005 0.000 1.339 646 L HN 0.395 nan 8.230 nan 0.000 0.409 647 I N 1.472 122.038 120.570 -0.007 0.000 2.411 647 I HA 0.423 4.608 4.170 0.025 0.000 0.284 647 I C 0.347 176.460 176.117 -0.007 0.000 1.012 647 I CA -0.304 60.994 61.300 -0.004 0.000 1.119 647 I CB 1.788 39.789 38.000 0.001 0.000 1.261 647 I HN 0.607 nan 8.210 nan 0.000 0.448 648 S N 3.566 119.261 115.700 -0.008 0.000 2.580 648 S HA 0.224 4.709 4.470 0.025 0.000 0.266 648 S C 1.561 176.156 174.600 -0.008 0.000 1.354 648 S CA 0.014 58.206 58.200 -0.014 0.000 1.008 648 S CB 0.843 64.035 63.200 -0.014 0.000 0.898 648 S HN 0.861 nan 8.310 nan 0.000 0.555 649 G N 0.722 109.514 108.800 -0.012 0.000 2.475 649 G HA2 -0.217 3.758 3.960 0.025 0.000 0.220 649 G HA3 -0.217 3.758 3.960 0.025 0.000 0.220 649 G C 1.491 176.395 174.900 0.007 0.000 1.125 649 G CA 0.518 45.617 45.100 -0.002 0.000 0.755 649 G HN 0.772 nan 8.290 nan 0.000 0.565 650 R N -0.585 119.918 120.500 0.004 0.000 2.297 650 R HA 0.269 4.624 4.340 0.025 0.000 0.197 650 R C 1.715 178.021 176.300 0.010 0.000 0.943 650 R CA 0.566 56.671 56.100 0.008 0.000 1.038 650 R CB 0.290 30.594 30.300 0.006 0.000 0.957 650 R HN 0.432 nan 8.270 nan 0.000 0.484 651 G N -0.599 108.206 108.800 0.008 0.000 2.227 651 G HA2 -0.192 3.783 3.960 0.025 0.000 0.168 651 G HA3 -0.192 3.783 3.960 0.025 0.000 0.168 651 G C 0.034 174.937 174.900 0.005 0.000 1.006 651 G CA -0.237 44.868 45.100 0.009 0.000 0.684 651 G HN 0.389 nan 8.290 nan 0.000 0.489 652 A N 0.586 123.407 122.820 0.002 0.000 2.450 652 A HA 0.676 5.011 4.320 0.025 0.000 0.255 652 A C 0.326 177.909 177.584 -0.001 0.000 1.096 652 A CA 0.225 52.262 52.037 -0.000 0.000 0.778 652 A CB 0.126 19.125 19.000 -0.002 0.000 1.031 652 A HN 0.701 nan 8.150 nan 0.000 0.494 653 I N 2.658 123.227 120.570 -0.001 0.000 2.330 653 I HA 0.248 4.433 4.170 0.025 0.000 0.289 653 I C -0.023 176.092 176.117 -0.004 0.000 1.001 653 I CA -0.019 61.280 61.300 -0.002 0.000 1.193 653 I CB 1.678 39.678 38.000 -0.000 0.000 1.345 653 I HN 0.546 nan 8.210 nan 0.000 0.461 654 T N 4.636 119.187 114.554 -0.005 0.000 2.824 654 T HA 0.754 5.119 4.350 0.025 0.000 0.280 654 T C 0.203 174.899 174.700 -0.007 0.000 0.995 654 T CA -0.607 61.489 62.100 -0.006 0.000 1.009 654 T CB 1.875 70.739 68.868 -0.007 0.000 0.955 654 T HN 0.885 nan 8.240 nan 0.000 0.452 655 G N 0.120 108.915 108.800 -0.008 0.000 2.548 655 G HA2 0.739 4.714 3.960 0.025 0.000 0.301 655 G HA3 0.739 4.714 3.960 0.025 0.000 0.301 655 G C -0.462 174.432 174.900 -0.009 0.000 1.349 655 G CA -0.031 45.063 45.100 -0.008 0.000 0.792 655 G HN 1.128 nan 8.290 nan 0.000 0.481 656 G N -1.263 107.531 108.800 -0.010 0.000 2.617 656 G HA2 0.418 4.393 3.960 0.025 0.000 0.686 656 G HA3 0.418 4.393 3.960 0.025 0.000 0.686 656 G C -0.715 174.177 174.900 -0.013 0.000 1.214 656 G CA 0.040 45.134 45.100 -0.011 0.000 0.796 656 G HN 0.842 nan 8.290 nan 0.000 0.654 657 R N 0.147 120.639 120.500 -0.013 0.000 2.720 657 R HA 0.779 5.133 4.340 0.025 0.000 0.272 657 R C -0.345 175.946 176.300 -0.015 0.000 0.991 657 R CA -0.456 55.635 56.100 -0.015 0.000 1.010 657 R CB 1.379 31.671 30.300 -0.014 0.000 1.141 657 R HN 0.779 nan 8.270 nan 0.000 0.494 658 E N 2.536 122.726 120.200 -0.017 0.000 2.454 658 E HA -0.004 4.361 4.350 0.025 0.000 0.315 658 E C -1.592 174.995 176.600 -0.021 0.000 0.907 658 E CA -0.279 56.110 56.400 -0.018 0.000 0.797 658 E CB 0.825 30.513 29.700 -0.020 0.000 1.396 658 E HN 0.802 nan 8.360 nan 0.000 0.389 659 E N 4.656 124.845 120.200 -0.018 0.000 1.757 659 E HA -0.277 4.088 4.350 0.025 0.000 0.182 659 E C -0.316 176.271 176.600 -0.022 0.000 1.337 659 E CA 0.566 56.955 56.400 -0.019 0.000 0.563 659 E CB -0.350 29.339 29.700 -0.019 0.000 1.024 659 E HN 0.540 nan 8.360 nan 0.000 0.278 660 R N 1.441 121.928 120.500 -0.021 0.000 2.390 660 R HA -0.266 4.089 4.340 0.025 0.000 0.304 660 R C 1.187 177.471 176.300 -0.027 0.000 0.981 660 R CA 1.113 57.199 56.100 -0.023 0.000 1.060 660 R CB -0.167 30.122 30.300 -0.020 0.000 0.843 660 R HN 0.770 nan 8.270 nan 0.000 0.431 661 S N -0.229 115.455 115.700 -0.027 0.000 4.158 661 S HA -0.363 4.122 4.470 0.025 0.000 0.604 661 S C 0.106 174.679 174.600 -0.045 0.000 1.867 661 S CA 2.175 60.356 58.200 -0.031 0.000 4.249 661 S CB -1.325 61.858 63.200 -0.028 0.000 0.204 661 S HN 1.466 nan 8.310 nan 0.000 0.457 662 S N 1.770 117.438 115.700 -0.054 0.000 3.484 662 S HA -0.207 4.278 4.470 0.025 0.000 0.384 662 S C -0.522 174.020 174.600 -0.097 0.000 0.932 662 S CA 1.246 59.400 58.200 -0.077 0.000 1.293 662 S CB -1.873 61.282 63.200 -0.076 0.000 0.919 662 S HN 0.881 nan 8.310 nan 0.000 0.540 663 N N 2.326 120.971 118.700 -0.091 0.000 2.420 663 N HA 0.207 4.962 4.740 0.025 0.000 0.249 663 N C 1.264 176.660 175.510 -0.189 0.000 1.033 663 N CA 0.009 52.995 53.050 -0.106 0.000 0.944 663 N CB 1.398 39.864 38.487 -0.036 0.000 1.113 663 N HN 0.272 nan 8.380 nan 0.000 0.502 664 V N 3.985 123.685 119.914 -0.358 0.000 2.660 664 V HA -0.216 3.919 4.120 0.025 0.000 0.257 664 V C 0.852 176.585 176.094 -0.602 0.000 1.088 664 V CA 1.718 63.673 62.300 -0.574 0.000 1.106 664 V CB -0.642 30.681 31.823 -0.834 0.000 0.686 664 V HN 0.595 nan 8.190 nan 0.000 0.481 665 F N -0.349 119.590 119.950 -0.019 0.000 2.706 665 F HA 0.168 4.709 4.527 0.023 0.000 0.308 665 F C 2.051 177.825 175.800 -0.043 0.000 1.095 665 F CA 0.105 58.090 58.000 -0.025 0.000 1.244 665 F CB -0.576 38.410 39.000 -0.025 0.000 1.063 665 F HN 0.290 nan 8.300 nan 0.000 0.582 666 E N 1.074 121.320 120.200 0.076 0.000 2.169 666 E HA -0.356 4.009 4.350 0.025 0.000 0.202 666 E C 2.085 178.692 176.600 0.010 0.000 1.016 666 E CA 1.957 58.371 56.400 0.023 0.000 0.817 666 E CB -0.382 29.312 29.700 -0.010 0.000 0.736 666 E HN 0.408 nan 8.360 nan 0.000 0.462 667 R N 0.897 121.406 120.500 0.015 0.000 2.057 667 R HA 0.024 4.379 4.340 0.025 0.000 0.229 667 R C 2.453 178.759 176.300 0.011 0.000 1.136 667 R CA 1.439 57.542 56.100 0.005 0.000 0.952 667 R CB -0.010 30.288 30.300 -0.004 0.000 0.848 667 R HN 0.106 nan 8.270 nan 0.000 0.430 668 R N 0.059 120.583 120.500 0.040 0.000 2.096 668 R HA -0.056 4.299 4.340 0.025 0.000 0.235 668 R C 2.293 178.593 176.300 0.000 0.000 1.127 668 R CA 1.700 57.817 56.100 0.029 0.000 0.968 668 R CB -0.411 29.931 30.300 0.070 0.000 0.861 668 R HN 0.307 nan 8.270 nan 0.000 0.440 669 I N 0.824 121.390 120.570 -0.007 0.000 2.361 669 I HA -0.270 3.915 4.170 0.025 0.000 0.251 669 I C 2.564 178.599 176.117 -0.137 0.000 1.133 669 I CA 1.257 62.505 61.300 -0.088 0.000 1.413 669 I CB -0.158 37.782 38.000 -0.100 0.000 1.073 669 I HN 0.160 nan 8.210 nan 0.000 0.424 670 K N 1.367 121.730 120.400 -0.062 0.000 2.098 670 K HA -0.091 4.244 4.320 0.025 0.000 0.203 670 K C 2.236 178.867 176.600 0.052 0.000 1.051 670 K CA 0.644 56.931 56.287 -0.001 0.000 0.957 670 K CB 0.031 32.542 32.500 0.019 0.000 0.738 670 K HN 0.189 nan 8.250 nan 0.000 0.447 671 L N 1.813 123.049 121.223 0.021 0.000 2.187 671 L HA -0.206 4.149 4.340 0.025 0.000 0.213 671 L C 2.294 179.186 176.870 0.036 0.000 1.100 671 L CA 1.689 56.541 54.840 0.021 0.000 0.765 671 L CB -0.203 41.856 42.059 -0.000 0.000 0.904 671 L HN 0.212 nan 8.230 nan 0.000 0.437 672 K N -2.298 118.125 120.400 0.038 0.000 2.243 672 K HA -0.182 4.153 4.320 0.025 0.000 0.201 672 K C 1.864 178.546 176.600 0.137 0.000 1.051 672 K CA 0.810 57.130 56.287 0.055 0.000 0.970 672 K CB -0.211 32.303 32.500 0.023 0.000 0.755 672 K HN 0.285 nan 8.250 nan 0.000 0.465 673 H N 1.309 120.379 119.070 0.000 0.000 2.363 673 H HA 0.091 4.662 4.556 0.025 0.000 0.301 673 H C 1.858 177.189 175.328 0.004 0.000 1.074 673 H CA 1.258 57.308 56.048 0.002 0.000 1.354 673 H CB -0.121 29.645 29.762 0.006 0.000 1.397 673 H HN 0.085 nan 8.280 nan 0.000 0.516 674 L N 0.376 121.676 121.223 0.128 0.000 2.187 674 L HA -0.187 4.168 4.340 0.025 0.000 0.213 674 L C 2.399 179.291 176.870 0.037 0.000 1.100 674 L CA 1.362 56.238 54.840 0.061 0.000 0.765 674 L CB -0.216 41.875 42.059 0.053 0.000 0.904 674 L HN 0.287 nan 8.230 nan 0.000 0.437 675 E N 0.785 121.011 120.200 0.043 0.000 2.006 675 E HA -0.306 4.059 4.350 0.025 0.000 0.192 675 E C 2.090 178.697 176.600 0.012 0.000 0.993 675 E CA 1.612 58.027 56.400 0.026 0.000 0.808 675 E CB -0.280 29.437 29.700 0.028 0.000 0.764 675 E HN 0.348 nan 8.360 nan 0.000 0.449 676 Q N -0.064 119.742 119.800 0.010 0.000 2.449 676 Q HA -0.223 4.132 4.340 0.025 0.000 0.214 676 Q C 1.820 177.796 176.000 -0.040 0.000 0.986 676 Q CA 1.568 57.360 55.803 -0.019 0.000 0.893 676 Q CB -0.102 28.617 28.738 -0.031 0.000 0.940 676 Q HN 0.456 nan 8.270 nan 0.000 0.477 677 E N -0.622 119.556 120.200 -0.037 0.000 2.318 677 E HA -0.079 4.286 4.350 0.025 0.000 0.193 677 E C 1.709 178.300 176.600 -0.016 0.000 0.998 677 E CA 0.224 56.601 56.400 -0.037 0.000 0.859 677 E CB 0.135 29.816 29.700 -0.031 0.000 0.812 677 E HN 0.482 nan 8.360 nan 0.000 0.492 678 M N 1.105 120.702 119.600 -0.005 0.000 2.160 678 M HA -0.041 4.454 4.480 0.025 0.000 0.264 678 M C 1.248 177.547 176.300 -0.003 0.000 1.073 678 M CA 0.918 56.219 55.300 0.001 0.000 1.142 678 M CB -0.159 32.445 32.600 0.007 0.000 1.358 678 M HN 0.067 nan 8.290 nan 0.000 0.422 679 E N 0.000 120.197 120.200 -0.005 0.000 2.725 679 E HA 0.000 4.365 4.350 0.025 0.000 0.291 679 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 679 E CB 0.000 29.697 29.700 -0.004 0.000 0.812 679 E HN 0.000 nan 8.360 nan 0.000 0.440