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 1md8_1_A DATA FIRST_RESID 358 DATA SEQUENCE DcGQPRNLPN GDFRYTTTMG VNTYKARIQY YcHEPYYKMQ TXXXXXXXXQ DATA SEQUENCE GVYTcTAQGI WKNEQKGEKI PRcLPVcGKP VNPVEQRXXI IGGQKAKMGN DATA SEQUENCE FPWQVFTNIH GRGGGALLGD RWILTAAHTL YPKEHXXXXX ASLDVFLGHT DATA SEQUENCE NVEELMKLGN HPIRRVSVHP DYRQDESYNF EGDIALLELE NSVTLGPNLL DATA SEQUENCE PIcLPDNDTF YDLGLMGYVS GFGVMEEKIA HDLRFVRLPV ANPQAcENWL DATA SEQUENCE RGKNRMDVFS QNMFcAGHPS LKQDAcQGDS GGVFAVRDPN TDRWVATGIV DATA SEQUENCE SWGIGcSRGY GFYTKVLNYV DWIKKEMEE 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 358 D HA 0.000 nan 4.640 nan 0.000 0.175 358 D C 0.000 176.214 176.300 -0.143 0.000 2.045 358 D CA 0.000 53.963 54.000 -0.062 0.000 0.868 358 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 359 c N -0.493 118.025 118.600 -0.137 0.000 5.944 359 c HA 0.239 4.854 4.570 0.076 0.000 0.297 359 c C 1.417 175.514 174.090 0.012 0.000 2.149 359 c CA 0.879 57.070 56.329 -0.229 0.000 1.918 359 c CB -1.701 40.324 42.510 -0.809 0.000 2.980 359 c HN 1.239 nan 8.230 nan 0.000 0.429 360 G N -0.051 108.796 108.800 0.079 0.000 2.796 360 G HA2 -0.008 3.998 3.960 0.076 0.000 0.226 360 G HA3 -0.008 3.998 3.960 0.076 0.000 0.226 360 G C -0.661 174.455 174.900 0.361 0.000 1.381 360 G CA 0.719 45.927 45.100 0.180 0.000 0.867 360 G HN 1.098 nan 8.290 nan 0.000 0.552 361 Q N 0.648 120.610 119.800 0.270 0.000 2.332 361 Q HA 0.523 4.908 4.340 0.076 0.000 0.263 361 Q C -1.831 174.246 176.000 0.129 0.000 0.979 361 Q CA -0.683 55.272 55.803 0.253 0.000 0.885 361 Q CB 0.520 29.372 28.738 0.188 0.000 1.218 361 Q HN 0.487 nan 8.270 nan 0.000 0.405 362 P HA 0.057 nan 4.420 nan 0.000 0.269 362 P C -0.901 176.200 177.300 -0.332 0.000 1.209 362 P CA -0.004 62.654 63.100 -0.735 0.000 0.776 362 P CB 0.583 31.160 31.700 -1.872 0.000 0.876 363 R N 2.084 122.445 120.500 -0.231 0.000 2.623 363 R HA 0.114 4.500 4.340 0.076 0.000 0.271 363 R C 0.393 176.702 176.300 0.014 0.000 1.043 363 R CA -0.004 56.050 56.100 -0.077 0.000 1.083 363 R CB 0.025 30.266 30.300 -0.099 0.000 0.974 363 R HN 0.484 nan 8.270 nan 0.000 0.436 364 N N 2.299 121.038 118.700 0.066 0.000 2.497 364 N HA 0.026 4.811 4.740 0.076 0.000 0.271 364 N C -0.673 174.853 175.510 0.027 0.000 1.142 364 N CA -0.252 52.872 53.050 0.122 0.000 0.965 364 N CB 0.903 39.427 38.487 0.061 0.000 1.077 364 N HN 0.238 nan 8.380 nan 0.000 0.462 365 L N 5.822 127.078 121.223 0.055 0.000 2.282 365 L HA 0.350 4.735 4.340 0.076 0.000 0.287 365 L C -2.124 174.640 176.870 -0.177 0.000 1.075 365 L CA -1.800 52.970 54.840 -0.117 0.000 0.839 365 L CB 0.316 42.298 42.059 -0.129 0.000 1.219 365 L HN 0.360 nan 8.230 nan 0.000 0.434 366 P HA -0.020 nan 4.420 nan 0.000 0.261 366 P C -0.408 176.704 177.300 -0.312 0.000 1.183 366 P CA 0.523 63.513 63.100 -0.184 0.000 0.761 366 P CB 0.177 31.798 31.700 -0.132 0.000 0.785 367 N N 0.277 118.752 118.700 -0.375 0.000 2.782 367 N HA -0.145 4.641 4.740 0.076 0.000 0.251 367 N C 0.404 175.388 175.510 -0.876 0.000 1.101 367 N CA 0.996 53.653 53.050 -0.656 0.000 0.764 367 N CB -1.230 36.557 38.487 -1.167 0.000 1.122 367 N HN 0.796 nan 8.380 nan 0.000 0.561 368 G N -1.192 107.092 108.800 -0.860 0.000 2.600 368 G HA2 0.571 4.577 3.960 0.076 0.000 0.293 368 G HA3 0.571 4.577 3.960 0.076 0.000 0.293 368 G C -2.072 172.407 174.900 -0.702 0.000 1.408 368 G CA -0.247 44.295 45.100 -0.930 0.000 0.782 368 G HN 0.045 nan 8.290 nan 0.000 0.482 369 D N -1.714 118.170 120.400 -0.859 0.000 2.596 369 D HA 0.703 5.388 4.640 0.076 0.000 0.262 369 D C -1.274 174.378 176.300 -1.079 0.000 1.210 369 D CA -0.424 53.087 54.000 -0.814 0.000 0.873 369 D CB 2.169 42.626 40.800 -0.571 0.000 1.408 369 D HN 0.407 nan 8.370 nan 0.000 0.441 370 F N -0.648 118.885 119.950 -0.694 0.000 2.561 370 F HA 0.775 5.347 4.527 0.076 0.000 0.321 370 F C -0.458 175.176 175.800 -0.276 0.000 1.065 370 F CA -1.060 56.540 58.000 -0.666 0.000 0.934 370 F CB 1.194 39.421 39.000 -1.287 0.000 1.215 370 F HN 0.267 nan 8.300 nan 0.000 0.471 371 R N 1.326 121.886 120.500 0.099 0.000 2.750 371 R HA 0.551 4.936 4.340 0.076 0.000 0.281 371 R C -2.178 174.154 176.300 0.053 0.000 0.972 371 R CA -0.874 55.297 56.100 0.118 0.000 0.912 371 R CB 1.382 31.793 30.300 0.186 0.000 1.187 371 R HN 0.762 nan 8.270 nan 0.000 0.464 372 Y N 1.059 121.425 120.300 0.109 0.000 2.316 372 Y HA 0.110 4.706 4.550 0.076 0.000 0.331 372 Y C 1.663 177.608 175.900 0.075 0.000 1.083 372 Y CA 0.355 58.514 58.100 0.098 0.000 1.206 372 Y CB 2.032 40.557 38.460 0.108 0.000 1.195 372 Y HN 0.870 nan 8.280 nan 0.000 0.497 373 T N -2.419 112.261 114.554 0.210 0.000 3.044 373 T HA 0.013 4.408 4.350 0.076 0.000 0.255 373 T C 0.929 175.712 174.700 0.139 0.000 1.073 373 T CA 0.661 62.843 62.100 0.138 0.000 1.125 373 T CB 0.002 68.931 68.868 0.102 0.000 0.908 373 T HN 0.584 nan 8.240 nan 0.000 0.480 374 T N 1.506 116.176 114.554 0.193 0.000 2.888 374 T HA 0.370 4.765 4.350 0.076 0.000 0.283 374 T C -0.220 174.556 174.700 0.126 0.000 1.013 374 T CA -0.411 61.777 62.100 0.145 0.000 0.938 374 T CB 0.723 69.684 68.868 0.156 0.000 1.298 374 T HN 0.244 nan 8.240 nan 0.000 0.580 375 T N 3.128 117.714 114.554 0.053 0.000 2.831 375 T HA 0.097 4.492 4.350 0.076 0.000 0.291 375 T C 0.456 175.062 174.700 -0.157 0.000 0.981 375 T CA 0.127 62.213 62.100 -0.022 0.000 1.174 375 T CB -0.287 68.562 68.868 -0.030 0.000 0.929 375 T HN 0.530 nan 8.240 nan 0.000 0.532 376 M N 3.204 122.676 119.600 -0.213 0.000 2.251 376 M HA 0.239 4.764 4.480 0.076 0.000 0.343 376 M C 1.396 177.287 176.300 -0.681 0.000 1.245 376 M CA 1.558 56.535 55.300 -0.538 0.000 1.061 376 M CB -0.277 32.205 32.600 -0.197 0.000 1.723 376 M HN 1.009 nan 8.290 nan 0.000 0.449 377 G N 3.583 111.621 108.800 -1.271 0.000 2.284 377 G HA2 -0.228 3.777 3.960 0.076 0.000 0.261 377 G HA3 -0.228 3.777 3.960 0.076 0.000 0.261 377 G C -0.091 174.653 174.900 -0.259 0.000 0.997 377 G CA 0.253 45.047 45.100 -0.509 0.000 0.621 377 G HN 0.685 nan 8.290 nan 0.000 0.534 378 V N 2.616 122.352 119.914 -0.297 0.000 2.372 378 V HA 0.330 4.495 4.120 0.076 0.000 0.261 378 V C -0.179 176.008 176.094 0.155 0.000 1.055 378 V CA -0.543 61.734 62.300 -0.038 0.000 0.930 378 V CB 1.018 32.818 31.823 -0.038 0.000 1.031 378 V HN 0.381 nan 8.190 nan 0.000 0.479 379 N N 4.586 123.408 118.700 0.203 0.000 3.091 379 N HA 0.318 5.103 4.740 0.076 0.000 0.255 379 N C 0.234 175.742 175.510 -0.002 0.000 1.204 379 N CA -0.201 53.001 53.050 0.255 0.000 0.990 379 N CB 1.477 40.206 38.487 0.403 0.000 1.260 379 N HN 0.809 nan 8.380 nan 0.000 0.502 380 T N -3.167 111.354 114.554 -0.055 0.000 2.669 380 T HA 0.287 4.683 4.350 0.076 0.000 0.283 380 T C -0.228 174.420 174.700 -0.086 0.000 1.019 380 T CA -0.735 61.325 62.100 -0.066 0.000 1.039 380 T CB 0.856 69.728 68.868 0.007 0.000 1.374 380 T HN 0.137 nan 8.240 nan 0.000 0.523 381 Y N 1.935 122.156 120.300 -0.131 0.000 2.788 381 Y HA 0.121 4.716 4.550 0.076 0.000 0.341 381 Y C 1.491 177.345 175.900 -0.076 0.000 1.258 381 Y CA 0.682 58.712 58.100 -0.117 0.000 1.503 381 Y CB 0.037 38.451 38.460 -0.075 0.000 1.325 381 Y HN 0.921 nan 8.280 nan 0.000 0.614 382 K N 0.958 120.778 120.400 -0.965 0.000 3.426 382 K HA -0.248 4.117 4.320 0.076 0.000 0.315 382 K C 0.023 176.471 176.600 -0.253 0.000 1.293 382 K CA 0.582 56.440 56.287 -0.715 0.000 0.955 382 K CB -1.598 30.483 32.500 -0.698 0.000 1.238 382 K HN 0.740 nan 8.250 nan 0.000 0.441 383 A N 1.714 124.434 122.820 -0.167 0.000 2.462 383 A HA 0.363 4.729 4.320 0.076 0.000 0.243 383 A C 0.143 177.865 177.584 0.230 0.000 1.076 383 A CA 0.226 52.302 52.037 0.064 0.000 0.773 383 A CB 0.382 19.422 19.000 0.066 0.000 1.010 383 A HN 0.334 nan 8.150 nan 0.000 0.493 384 R N 1.958 122.649 120.500 0.318 0.000 2.514 384 R HA 0.578 4.964 4.340 0.076 0.000 0.296 384 R C -1.145 175.268 176.300 0.188 0.000 1.012 384 R CA -0.419 55.845 56.100 0.274 0.000 0.897 384 R CB 0.913 31.300 30.300 0.145 0.000 1.184 384 R HN 0.846 nan 8.270 nan 0.000 0.440 385 I N 0.012 120.595 120.570 0.023 0.000 2.646 385 I HA 0.520 4.736 4.170 0.076 0.000 0.299 385 I C -1.134 174.902 176.117 -0.135 0.000 1.036 385 I CA -1.004 60.139 61.300 -0.261 0.000 1.074 385 I CB 2.250 39.719 38.000 -0.886 0.000 1.258 385 I HN 0.583 nan 8.210 nan 0.000 0.430 386 Q N 3.942 123.701 119.800 -0.069 0.000 2.341 386 Q HA 0.418 4.803 4.340 0.076 0.000 0.268 386 Q C -1.824 174.229 176.000 0.088 0.000 1.013 386 Q CA -0.665 55.179 55.803 0.068 0.000 0.798 386 Q CB 1.540 30.351 28.738 0.122 0.000 1.253 386 Q HN 0.724 nan 8.270 nan 0.000 0.457 387 Y N 2.867 123.207 120.300 0.067 0.000 2.326 387 Y HA 0.232 4.827 4.550 0.076 0.000 0.333 387 Y C -0.347 175.620 175.900 0.112 0.000 1.240 387 Y CA 0.379 58.468 58.100 -0.020 0.000 1.365 387 Y CB 0.698 39.066 38.460 -0.153 0.000 1.289 387 Y HN 0.545 nan 8.280 nan 0.000 0.548 388 Y N -1.699 118.702 120.300 0.169 0.000 2.581 388 Y HA 0.658 5.253 4.550 0.076 0.000 0.337 388 Y C -1.418 174.489 175.900 0.011 0.000 1.108 388 Y CA -2.084 56.064 58.100 0.081 0.000 1.033 388 Y CB 0.168 38.665 38.460 0.062 0.000 1.318 388 Y HN 0.503 nan 8.280 nan 0.000 0.459 389 c N 1.326 120.027 118.600 0.169 0.000 2.365 389 c HA 0.331 4.946 4.570 0.076 0.000 0.349 389 c C 0.224 174.438 174.090 0.206 0.000 1.191 389 c CA -0.595 55.754 56.329 0.033 0.000 2.114 389 c CB 0.224 42.773 42.510 0.064 0.000 2.367 389 c HN 0.989 nan 8.230 nan 0.000 0.530 390 H N 0.969 120.157 119.070 0.196 0.000 3.392 390 H HA 0.113 4.714 4.556 0.076 0.000 0.253 390 H C 0.216 175.703 175.328 0.265 0.000 1.682 390 H CA -0.125 56.086 56.048 0.271 0.000 1.535 390 H CB -0.119 29.828 29.762 0.309 0.000 1.823 390 H HN 0.550 nan 8.280 nan 0.000 0.576 391 E N 3.389 123.726 120.200 0.230 0.000 2.373 391 E HA 0.052 4.447 4.350 0.076 0.000 0.263 391 E C -1.422 175.044 176.600 -0.224 0.000 1.073 391 E CA -1.849 54.575 56.400 0.040 0.000 0.894 391 E CB 0.758 30.482 29.700 0.040 0.000 1.008 391 E HN 0.319 nan 8.360 nan 0.000 0.420 392 P HA 0.021 nan 4.420 nan 0.000 0.262 392 P C 0.051 177.227 177.300 -0.207 0.000 1.304 392 P CA 0.493 63.428 63.100 -0.276 0.000 0.859 392 P CB 0.082 31.627 31.700 -0.258 0.000 1.310 393 Y N -0.889 119.439 120.300 0.045 0.000 2.314 393 Y HA -0.008 4.588 4.550 0.075 0.000 0.293 393 Y C 0.774 176.488 175.900 -0.310 0.000 1.129 393 Y CA 0.230 58.258 58.100 -0.121 0.000 1.201 393 Y CB -0.194 38.221 38.460 -0.075 0.000 0.999 393 Y HN -0.109 nan 8.280 nan 0.000 0.541 394 Y N -0.109 120.304 120.300 0.190 0.000 2.545 394 Y HA 0.463 5.058 4.550 0.076 0.000 0.348 394 Y C -0.352 175.595 175.900 0.078 0.000 1.002 394 Y CA -1.805 56.373 58.100 0.130 0.000 1.039 394 Y CB 1.807 40.342 38.460 0.124 0.000 1.271 394 Y HN -0.352 nan 8.280 nan 0.000 0.467 395 K N 2.506 123.037 120.400 0.217 0.000 2.375 395 K HA 0.546 4.912 4.320 0.076 0.000 0.249 395 K C -1.201 175.466 176.600 0.111 0.000 0.942 395 K CA -0.881 55.485 56.287 0.132 0.000 0.806 395 K CB 1.924 34.477 32.500 0.088 0.000 1.227 395 K HN 0.854 nan 8.250 nan 0.000 0.430 396 M N 4.077 123.727 119.600 0.083 0.000 2.184 396 M HA 0.055 4.580 4.480 0.076 0.000 0.351 396 M C 0.009 176.337 176.300 0.047 0.000 1.395 396 M CA 0.029 55.363 55.300 0.055 0.000 1.117 396 M CB 0.830 33.464 32.600 0.056 0.000 1.708 396 M HN 0.700 nan 8.290 nan 0.000 0.468 397 Q N 3.530 123.351 119.800 0.035 0.000 2.386 397 Q HA 0.161 4.546 4.340 0.076 0.000 0.282 397 Q C -0.738 175.278 176.000 0.027 0.000 1.050 397 Q CA 0.730 56.551 55.803 0.030 0.000 0.918 397 Q CB 0.667 29.417 28.738 0.021 0.000 1.266 397 Q HN 0.808 nan 8.270 nan 0.000 0.423 408 G N 0.019 108.955 108.800 0.226 0.000 2.205 408 G HA2 -0.279 3.727 3.960 0.076 0.000 0.261 408 G HA3 -0.279 3.727 3.960 0.076 0.000 0.261 408 G C 0.144 175.331 174.900 0.478 0.000 0.980 408 G CA 0.172 45.496 45.100 0.375 0.000 0.632 408 G HN 0.430 nan 8.290 nan 0.000 0.533 409 V N 1.337 121.425 119.914 0.290 0.000 2.432 409 V HA 0.641 4.806 4.120 0.076 0.000 0.271 409 V C -0.081 176.124 176.094 0.186 0.000 1.046 409 V CA -0.401 62.036 62.300 0.229 0.000 0.945 409 V CB 0.569 32.448 31.823 0.094 0.000 0.992 409 V HN 0.242 nan 8.190 nan 0.000 0.471 410 Y N 2.304 122.660 120.300 0.094 0.000 2.536 410 Y HA 0.738 5.333 4.550 0.076 0.000 0.347 410 Y C 0.450 176.516 175.900 0.277 0.000 1.000 410 Y CA -0.896 57.301 58.100 0.162 0.000 1.051 410 Y CB 2.490 41.038 38.460 0.147 0.000 1.259 410 Y HN 0.696 nan 8.280 nan 0.000 0.468 411 T N -2.289 112.558 114.554 0.489 0.000 2.883 411 T HA 0.299 4.694 4.350 0.076 0.000 0.301 411 T C -1.174 173.624 174.700 0.163 0.000 1.158 411 T CA -0.868 61.464 62.100 0.385 0.000 1.007 411 T CB 1.161 70.100 68.868 0.118 0.000 1.186 411 T HN 0.845 nan 8.240 nan 0.000 0.499 412 c N 3.909 122.303 118.600 -0.344 0.000 2.311 412 c HA 0.521 5.137 4.570 0.076 0.000 0.357 412 c C 1.265 175.246 174.090 -0.183 0.000 1.086 412 c CA 0.012 55.950 56.329 -0.651 0.000 1.486 412 c CB -2.269 39.685 42.510 -0.927 0.000 1.974 412 c HN 1.032 nan 8.230 nan 0.000 0.508 413 T N 3.685 118.203 114.554 -0.060 0.000 2.855 413 T HA 0.221 4.617 4.350 0.076 0.000 0.322 413 T C 1.351 176.124 174.700 0.122 0.000 1.088 413 T CA 0.616 62.759 62.100 0.071 0.000 1.104 413 T CB 0.654 69.550 68.868 0.046 0.000 0.996 413 T HN 0.984 nan 8.240 nan 0.000 0.549 414 A N 2.878 125.790 122.820 0.154 0.000 2.178 414 A HA -0.066 4.299 4.320 0.076 0.000 0.218 414 A C 2.017 179.558 177.584 -0.072 0.000 1.157 414 A CA 1.377 53.371 52.037 -0.073 0.000 0.689 414 A CB -0.465 18.398 19.000 -0.228 0.000 0.787 414 A HN 0.943 nan 8.150 nan 0.000 0.465 415 Q N -1.114 118.671 119.800 -0.026 0.000 2.415 415 Q HA 0.287 4.672 4.340 0.076 0.000 0.206 415 Q C 1.026 177.004 176.000 -0.037 0.000 0.946 415 Q CA 0.267 56.052 55.803 -0.030 0.000 0.951 415 Q CB -0.054 28.679 28.738 -0.009 0.000 1.026 415 Q HN 0.786 nan 8.270 nan 0.000 0.510 416 G N 1.401 110.170 108.800 -0.053 0.000 2.198 416 G HA2 -0.272 3.733 3.960 0.076 0.000 0.260 416 G HA3 -0.272 3.733 3.960 0.076 0.000 0.260 416 G C -0.056 174.781 174.900 -0.105 0.000 1.025 416 G CA 0.159 45.208 45.100 -0.084 0.000 0.769 416 G HN 0.358 nan 8.290 nan 0.000 0.507 417 I N -1.556 118.960 120.570 -0.089 0.000 2.689 417 I HA 0.447 4.662 4.170 0.076 0.000 0.299 417 I C -0.002 176.104 176.117 -0.019 0.000 1.059 417 I CA -1.347 59.932 61.300 -0.034 0.000 1.055 417 I CB 1.535 39.559 38.000 0.041 0.000 1.243 417 I HN 0.089 nan 8.210 nan 0.000 0.425 418 W N 5.582 126.926 121.300 0.074 0.000 2.485 418 W HA 0.343 5.048 4.660 0.076 0.000 0.315 418 W C -0.038 176.600 176.519 0.198 0.000 1.304 418 W CA -0.238 57.175 57.345 0.113 0.000 1.345 418 W CB 0.593 30.095 29.460 0.070 0.000 1.368 418 W HN 0.176 nan 8.180 nan 0.000 0.497 419 K N 2.961 123.610 120.400 0.415 0.000 2.464 419 K HA 0.199 4.564 4.320 0.076 0.000 0.253 419 K C -0.586 175.972 176.600 -0.070 0.000 0.933 419 K CA -1.107 55.296 56.287 0.193 0.000 0.801 419 K CB 2.075 34.629 32.500 0.090 0.000 1.271 419 K HN 0.343 nan 8.250 nan 0.000 0.430 420 N N 1.952 120.361 118.700 -0.485 0.000 2.473 420 N HA 0.046 4.831 4.740 0.076 0.000 0.291 420 N C 0.313 175.657 175.510 -0.276 0.000 1.083 420 N CA 0.118 52.768 53.050 -0.666 0.000 0.951 420 N CB 1.215 38.952 38.487 -1.250 0.000 1.164 420 N HN 0.607 nan 8.380 nan 0.000 0.480 421 E N 1.084 121.180 120.200 -0.173 0.000 2.169 421 E HA -0.263 4.133 4.350 0.076 0.000 0.202 421 E C 0.994 177.549 176.600 -0.076 0.000 1.016 421 E CA 1.661 58.008 56.400 -0.089 0.000 0.817 421 E CB 0.205 29.870 29.700 -0.058 0.000 0.736 421 E HN 0.637 nan 8.360 nan 0.000 0.462 422 Q N -0.463 119.281 119.800 -0.094 0.000 2.259 422 Q HA 0.048 4.434 4.340 0.076 0.000 0.201 422 Q C 1.696 177.662 176.000 -0.057 0.000 0.938 422 Q CA 0.776 56.543 55.803 -0.061 0.000 0.872 422 Q CB 0.399 29.108 28.738 -0.048 0.000 0.971 422 Q HN 0.172 nan 8.270 nan 0.000 0.494 423 K N -1.336 119.011 120.400 -0.088 0.000 2.494 423 K HA 0.337 4.703 4.320 0.076 0.000 0.244 423 K C 1.291 177.865 176.600 -0.044 0.000 1.137 423 K CA 0.957 57.215 56.287 -0.048 0.000 0.872 423 K CB 0.160 32.646 32.500 -0.024 0.000 1.456 423 K HN 0.192 nan 8.250 nan 0.000 0.435 424 G N 1.580 110.333 108.800 -0.079 0.000 3.662 424 G HA2 -0.337 3.668 3.960 0.076 0.000 0.251 424 G HA3 -0.337 3.668 3.960 0.076 0.000 0.251 424 G C 0.999 176.007 174.900 0.179 0.000 1.815 424 G CA 0.469 45.572 45.100 0.006 0.000 1.373 424 G HN 0.315 nan 8.290 nan 0.000 0.571 425 E N 1.777 122.053 120.200 0.127 0.000 2.333 425 E HA -0.033 4.363 4.350 0.076 0.000 0.200 425 E C 0.772 177.451 176.600 0.132 0.000 1.010 425 E CA 1.565 58.044 56.400 0.132 0.000 0.841 425 E CB -0.140 29.606 29.700 0.077 0.000 0.757 425 E HN 0.543 nan 8.360 nan 0.000 0.508 426 K N 1.084 121.574 120.400 0.149 0.000 2.339 426 K HA 0.282 4.647 4.320 0.076 0.000 0.264 426 K C -0.043 176.638 176.600 0.135 0.000 0.986 426 K CA -0.643 55.702 56.287 0.096 0.000 0.866 426 K CB 1.647 34.179 32.500 0.053 0.000 1.103 426 K HN 0.163 nan 8.250 nan 0.000 0.441 427 I N 0.265 120.779 120.570 -0.094 0.000 2.720 427 I HA 0.314 4.530 4.170 0.076 0.000 0.287 427 I C -2.155 173.785 176.117 -0.295 0.000 1.090 427 I CA -1.875 59.166 61.300 -0.431 0.000 1.384 427 I CB 0.280 37.849 38.000 -0.718 0.000 1.420 427 I HN 0.341 nan 8.210 nan 0.000 0.575 428 P HA 0.198 nan 4.420 nan 0.000 0.272 428 P C -1.225 175.953 177.300 -0.204 0.000 1.248 428 P CA -0.301 62.678 63.100 -0.201 0.000 0.799 428 P CB 0.357 31.946 31.700 -0.185 0.000 0.997 429 R N 0.359 120.791 120.500 -0.112 0.000 2.513 429 R HA 0.454 4.839 4.340 0.076 0.000 0.301 429 R C -1.657 174.611 176.300 -0.053 0.000 0.968 429 R CA -0.283 55.765 56.100 -0.087 0.000 0.872 429 R CB 0.317 30.592 30.300 -0.042 0.000 1.177 429 R HN 0.450 nan 8.270 nan 0.000 0.444 430 c N 6.713 125.270 118.600 -0.071 0.000 2.203 430 c HA 0.447 5.062 4.570 0.076 0.000 0.325 430 c C -0.028 174.122 174.090 0.100 0.000 1.156 430 c CA -0.903 55.414 56.329 -0.019 0.000 1.597 430 c CB -1.067 41.350 42.510 -0.154 0.000 2.148 430 c HN 0.644 nan 8.230 nan 0.000 0.472 431 L N 4.812 126.131 121.223 0.160 0.000 2.375 431 L HA 0.389 4.775 4.340 0.076 0.000 0.271 431 L C -2.165 174.892 176.870 0.311 0.000 1.107 431 L CA -1.656 53.309 54.840 0.210 0.000 0.806 431 L CB 0.616 42.746 42.059 0.119 0.000 1.146 431 L HN 0.228 nan 8.230 nan 0.000 0.447 432 P HA 0.062 nan 4.420 nan 0.000 0.271 432 P C -0.853 176.451 177.300 0.008 0.000 1.216 432 P CA -0.162 62.950 63.100 0.020 0.000 0.776 432 P CB 0.824 32.544 31.700 0.034 0.000 0.881 433 V N 3.825 123.707 119.914 -0.053 0.000 2.370 433 V HA 0.227 4.393 4.120 0.076 0.000 0.279 433 V C 0.519 176.630 176.094 0.029 0.000 1.029 433 V CA -0.339 61.969 62.300 0.012 0.000 0.870 433 V CB 0.767 32.605 31.823 0.025 0.000 0.984 433 V HN 0.802 nan 8.190 nan 0.000 0.451 434 c N 2.828 121.455 118.600 0.046 0.000 2.364 434 c HA 0.849 5.464 4.570 0.076 0.000 0.356 434 c C 1.527 175.668 174.090 0.085 0.000 1.201 434 c CA 0.020 56.386 56.329 0.061 0.000 2.227 434 c CB 0.278 42.807 42.510 0.032 0.000 2.387 434 c HN 1.597 nan 8.230 nan 0.000 0.546 435 G N 1.867 110.738 108.800 0.118 0.000 2.212 435 G HA2 -0.284 3.721 3.960 0.076 0.000 0.267 435 G HA3 -0.284 3.721 3.960 0.076 0.000 0.267 435 G C 0.016 175.088 174.900 0.286 0.000 1.002 435 G CA 0.974 46.181 45.100 0.178 0.000 0.729 435 G HN 1.009 nan 8.290 nan 0.000 0.517 436 K N 1.339 121.864 120.400 0.210 0.000 2.724 436 K HA 0.392 4.758 4.320 0.076 0.000 0.198 436 K C -1.686 174.988 176.600 0.123 0.000 1.099 436 K CA -2.153 54.242 56.287 0.181 0.000 1.025 436 K CB 0.881 33.447 32.500 0.111 0.000 1.509 436 K HN 0.266 nan 8.250 nan 0.000 0.564 437 P HA -0.064 nan 4.420 nan 0.000 0.267 437 P C 0.775 178.042 177.300 -0.056 0.000 1.200 437 P CA -0.110 62.950 63.100 -0.067 0.000 0.772 437 P CB 1.401 32.905 31.700 -0.327 0.000 0.855 438 V N 1.747 121.628 119.914 -0.055 0.000 2.323 438 V HA -0.136 4.029 4.120 0.076 0.000 0.244 438 V C 1.367 177.408 176.094 -0.090 0.000 1.041 438 V CA 1.996 64.274 62.300 -0.036 0.000 1.025 438 V CB -1.006 30.835 31.823 0.030 0.000 0.656 438 V HN 0.658 nan 8.190 nan 0.000 0.451 439 N N 0.376 118.976 118.700 -0.167 0.000 2.898 439 N HA 0.295 5.081 4.740 0.076 0.000 0.245 439 N C -2.877 172.451 175.510 -0.305 0.000 1.185 439 N CA -2.015 50.918 53.050 -0.195 0.000 0.879 439 N CB 1.133 39.506 38.487 -0.190 0.000 1.157 439 N HN 0.164 nan 8.380 nan 0.000 0.503 440 P HA -0.056 nan 4.420 nan 0.000 0.270 440 P C -0.265 176.832 177.300 -0.338 0.000 1.227 440 P CA -0.253 62.675 63.100 -0.287 0.000 0.788 440 P CB 0.640 32.322 31.700 -0.029 0.000 0.926 441 V N 0.599 120.243 119.914 -0.449 0.000 3.051 441 V HA 0.104 4.269 4.120 0.076 0.000 0.306 441 V C 0.671 176.701 176.094 -0.106 0.000 1.083 441 V CA 0.161 62.212 62.300 -0.415 0.000 1.104 441 V CB 0.294 31.760 31.823 -0.596 0.000 1.027 441 V HN 0.454 nan 8.190 nan 0.000 0.483 442 E N 1.136 121.323 120.200 -0.022 0.000 2.197 442 E HA 0.247 4.643 4.350 0.076 0.000 0.281 442 E C 0.742 177.440 176.600 0.163 0.000 0.995 442 E CA -0.056 56.386 56.400 0.071 0.000 0.808 442 E CB 1.432 31.174 29.700 0.070 0.000 1.093 442 E HN 0.585 nan 8.360 nan 0.000 0.394 443 Q N 2.745 122.636 119.800 0.151 0.000 2.167 443 Q HA -0.041 4.344 4.340 0.076 0.000 0.202 443 Q C 0.427 176.512 176.000 0.142 0.000 0.970 443 Q CA 0.914 56.821 55.803 0.173 0.000 0.855 443 Q CB 0.090 28.905 28.738 0.129 0.000 0.911 443 Q HN 0.350 nan 8.270 nan 0.000 0.438 448 I N 2.326 122.880 120.570 -0.025 0.000 2.359 448 I HA 0.957 5.173 4.170 0.076 0.000 0.294 448 I C 0.849 176.939 176.117 -0.045 0.000 0.987 448 I CA 0.325 61.607 61.300 -0.030 0.000 1.225 448 I CB 1.732 39.722 38.000 -0.018 0.000 1.366 448 I HN 0.800 nan 8.210 nan 0.000 0.466 449 G N 2.649 111.414 108.800 -0.057 0.000 2.273 449 G HA2 0.369 4.374 3.960 0.076 0.000 0.162 449 G HA3 0.369 4.374 3.960 0.076 0.000 0.162 449 G C 0.627 175.463 174.900 -0.107 0.000 1.006 449 G CA -0.120 44.937 45.100 -0.071 0.000 0.704 449 G HN 2.035 nan 8.290 nan 0.000 0.487 450 G N -0.662 108.069 108.800 -0.114 0.000 2.894 450 G HA2 0.297 4.302 3.960 0.076 0.000 0.247 450 G HA3 0.297 4.302 3.960 0.076 0.000 0.247 450 G C -0.032 174.705 174.900 -0.272 0.000 1.442 450 G CA 0.996 46.008 45.100 -0.148 0.000 0.897 450 G HN 1.951 nan 8.290 nan 0.000 0.550 451 Q N -1.864 117.789 119.800 -0.244 0.000 2.636 451 Q HA -0.087 4.299 4.340 0.076 0.000 0.197 451 Q C -0.246 175.574 176.000 -0.299 0.000 1.323 451 Q CA 1.023 56.626 55.803 -0.334 0.000 0.441 451 Q CB -0.231 28.124 28.738 -0.640 0.000 0.598 451 Q HN 1.068 nan 8.270 nan 0.000 0.320 452 K N 2.618 122.986 120.400 -0.053 0.000 2.248 452 K HA 0.708 5.074 4.320 0.076 0.000 0.281 452 K C -0.236 176.520 176.600 0.259 0.000 1.054 452 K CA 0.286 56.617 56.287 0.074 0.000 0.903 452 K CB 0.890 33.428 32.500 0.062 0.000 1.077 452 K HN 0.557 nan 8.250 nan 0.000 0.474 453 A N 4.166 127.214 122.820 0.381 0.000 2.498 453 A HA 0.164 4.529 4.320 0.076 0.000 0.239 453 A C -0.540 177.137 177.584 0.155 0.000 1.068 453 A CA -0.045 52.246 52.037 0.422 0.000 0.766 453 A CB 0.245 19.549 19.000 0.506 0.000 1.003 453 A HN 0.732 nan 8.150 nan 0.000 0.497 454 K N 1.509 121.924 120.400 0.024 0.000 2.098 454 K HA 0.426 4.791 4.320 0.076 0.000 0.258 454 K C 0.223 176.744 176.600 -0.130 0.000 0.973 454 K CA -0.522 55.738 56.287 -0.044 0.000 0.898 454 K CB 0.746 33.205 32.500 -0.069 0.000 1.057 454 K HN 0.710 nan 8.250 nan 0.000 0.447 455 M N 1.801 121.336 119.600 -0.107 0.000 2.290 455 M HA 0.007 4.532 4.480 0.076 0.000 0.356 455 M C 1.138 177.302 176.300 -0.228 0.000 1.448 455 M CA 1.450 56.654 55.300 -0.160 0.000 0.993 455 M CB -0.647 31.860 32.600 -0.156 0.000 1.934 455 M HN 0.967 nan 8.290 nan 0.000 0.461 456 G N 3.196 111.824 108.800 -0.286 0.000 2.195 456 G HA2 -0.283 3.722 3.960 0.076 0.000 0.246 456 G HA3 -0.283 3.722 3.960 0.076 0.000 0.246 456 G C 0.863 175.439 174.900 -0.540 0.000 0.984 456 G CA 0.327 45.225 45.100 -0.338 0.000 0.633 456 G HN 0.618 nan 8.290 nan 0.000 0.525 457 N N 0.059 118.339 118.700 -0.701 0.000 2.142 457 N HA 0.111 4.896 4.740 0.076 0.000 0.186 457 N C 0.603 175.029 175.510 -1.807 0.000 1.023 457 N CA 1.254 53.550 53.050 -1.256 0.000 0.852 457 N CB -0.206 37.399 38.487 -1.471 0.000 0.998 457 N HN 0.478 nan 8.380 nan 0.000 0.424 458 F N 0.254 119.646 119.950 -0.929 0.000 2.622 458 F HA 0.349 4.922 4.527 0.077 0.000 0.338 458 F C -1.730 173.335 175.800 -1.224 0.000 1.334 458 F CA -1.658 55.402 58.000 -1.566 0.000 1.179 458 F CB 1.766 40.082 39.000 -1.140 0.000 1.471 458 F HN -0.091 nan 8.300 nan 0.000 0.576 459 P HA -0.155 nan 4.420 nan 0.000 0.228 459 P C 0.825 177.999 177.300 -0.211 0.000 1.151 459 P CA 1.320 64.178 63.100 -0.404 0.000 0.770 459 P CB -0.082 31.452 31.700 -0.277 0.000 0.786 460 W N -0.534 120.774 121.300 0.013 0.000 3.077 460 W HA 0.375 5.081 4.660 0.077 0.000 0.266 460 W C 0.637 177.203 176.519 0.078 0.000 1.300 460 W CA -0.575 56.792 57.345 0.037 0.000 1.586 460 W CB -1.478 28.001 29.460 0.033 0.000 1.103 460 W HN -0.189 nan 8.180 nan 0.000 0.652 461 Q N 2.392 122.185 119.800 -0.011 0.000 2.300 461 Q HA 0.262 4.647 4.340 0.076 0.000 0.280 461 Q C -0.649 175.505 176.000 0.257 0.000 1.033 461 Q CA 0.311 56.225 55.803 0.184 0.000 0.903 461 Q CB 0.894 29.667 28.738 0.058 0.000 1.195 461 Q HN 0.137 nan 8.270 nan 0.000 0.386 462 V N 5.306 125.402 119.914 0.304 0.000 2.628 462 V HA 0.457 4.622 4.120 0.076 0.000 0.306 462 V C -0.702 175.610 176.094 0.363 0.000 1.045 462 V CA -0.856 61.612 62.300 0.281 0.000 0.905 462 V CB 1.433 33.366 31.823 0.184 0.000 0.997 462 V HN 0.787 nan 8.190 nan 0.000 0.436 463 F N 2.446 122.508 119.950 0.187 0.000 2.404 463 F HA 0.628 5.201 4.527 0.077 0.000 0.354 463 F C 0.275 176.170 175.800 0.158 0.000 1.122 463 F CA 0.201 58.229 58.000 0.047 0.000 1.080 463 F CB 1.371 40.194 39.000 -0.297 0.000 1.131 463 F HN 0.488 nan 8.300 nan 0.000 0.471 464 T N 5.081 119.357 114.554 -0.464 0.000 2.823 464 T HA 0.280 4.675 4.350 0.076 0.000 0.279 464 T C -0.931 173.542 174.700 -0.378 0.000 0.998 464 T CA -0.603 61.349 62.100 -0.248 0.000 0.994 464 T CB 0.917 69.692 68.868 -0.155 0.000 0.960 464 T HN 0.601 nan 8.240 nan 0.000 0.448 465 N N 3.436 122.114 118.700 -0.037 0.000 2.697 465 N HA 0.331 5.117 4.740 0.076 0.000 0.253 465 N C 0.236 175.753 175.510 0.012 0.000 1.604 465 N CA -0.112 52.955 53.050 0.029 0.000 0.772 465 N CB 0.011 38.669 38.487 0.286 0.000 1.267 465 N HN 0.492 nan 8.380 nan 0.000 0.510 466 I N 0.007 120.520 120.570 -0.096 0.000 2.883 466 I HA -0.023 4.193 4.170 0.076 0.000 0.230 466 I C 1.481 177.461 176.117 -0.227 0.000 1.052 466 I CA 0.288 61.444 61.300 -0.239 0.000 1.434 466 I CB -0.186 37.567 38.000 -0.411 0.000 1.269 466 I HN 0.394 nan 8.210 nan 0.000 0.436 467 H N 0.183 119.254 119.070 0.002 0.000 2.547 467 H HA 0.345 4.946 4.556 0.076 0.000 0.272 467 H C 0.657 176.024 175.328 0.065 0.000 0.971 467 H CA 0.852 56.935 56.048 0.059 0.000 1.245 467 H CB 0.547 30.362 29.762 0.089 0.000 1.440 467 H HN 0.430 nan 8.280 nan 0.000 0.540 468 G N -0.073 108.806 108.800 0.132 0.000 2.506 468 G HA2 0.274 4.280 3.960 0.076 0.000 0.292 468 G HA3 0.274 4.280 3.960 0.076 0.000 0.292 468 G C -1.144 173.760 174.900 0.007 0.000 1.425 468 G CA -1.133 44.019 45.100 0.086 0.000 0.788 468 G HN 0.097 nan 8.290 nan 0.000 0.490 469 R N -0.320 120.170 120.500 -0.017 0.000 2.537 469 R HA 0.466 4.852 4.340 0.076 0.000 0.281 469 R C 0.527 176.737 176.300 -0.151 0.000 0.988 469 R CA 1.301 57.306 56.100 -0.158 0.000 1.077 469 R CB 0.035 30.305 30.300 -0.050 0.000 0.932 469 R HN 1.050 nan 8.270 nan 0.000 0.409 470 G N 1.157 109.778 108.800 -0.298 0.000 2.663 470 G HA2 0.594 4.599 3.960 0.076 0.000 0.299 470 G HA3 0.594 4.599 3.960 0.076 0.000 0.299 470 G C -1.332 173.487 174.900 -0.134 0.000 1.372 470 G CA -0.426 44.593 45.100 -0.135 0.000 0.781 470 G HN 0.818 nan 8.290 nan 0.000 0.491 471 G N -2.150 106.651 108.800 0.001 0.000 2.680 471 G HA2 0.918 4.923 3.960 0.076 0.000 0.290 471 G HA3 0.918 4.923 3.960 0.076 0.000 0.290 471 G C -0.421 174.535 174.900 0.093 0.000 1.355 471 G CA 0.078 45.233 45.100 0.091 0.000 0.903 471 G HN 1.627 nan 8.290 nan 0.000 0.474 472 G N -1.828 107.061 108.800 0.149 0.000 2.606 472 G HA2 0.801 4.807 3.960 0.076 0.000 0.300 472 G HA3 0.801 4.807 3.960 0.076 0.000 0.300 472 G C -1.526 173.499 174.900 0.209 0.000 1.360 472 G CA 0.203 45.391 45.100 0.146 0.000 0.783 472 G HN 1.657 nan 8.290 nan 0.000 0.484 473 A N -0.176 122.764 122.820 0.199 0.000 2.374 473 A HA 0.704 5.069 4.320 0.076 0.000 0.305 473 A C -0.534 177.173 177.584 0.205 0.000 1.053 473 A CA -0.566 51.621 52.037 0.251 0.000 0.726 473 A CB 1.580 20.681 19.000 0.168 0.000 1.229 473 A HN 1.068 nan 8.150 nan 0.000 0.431 474 L N 3.391 124.758 121.223 0.240 0.000 2.455 474 L HA 0.356 4.741 4.340 0.076 0.000 0.272 474 L C -1.101 175.874 176.870 0.175 0.000 1.174 474 L CA 0.153 55.105 54.840 0.188 0.000 0.869 474 L CB 0.188 42.349 42.059 0.170 0.000 1.130 474 L HN 0.668 nan 8.230 nan 0.000 0.474 475 L N 4.906 126.240 121.223 0.184 0.000 2.346 475 L HA 0.503 4.889 4.340 0.076 0.000 0.276 475 L C 0.971 177.963 176.870 0.204 0.000 1.006 475 L CA 0.022 54.956 54.840 0.157 0.000 0.817 475 L CB 1.662 43.803 42.059 0.137 0.000 1.272 475 L HN 0.930 nan 8.230 nan 0.000 0.421 476 G N 2.885 111.769 108.800 0.140 0.000 2.634 476 G HA2 -0.437 3.569 3.960 0.076 0.000 0.309 476 G HA3 -0.437 3.569 3.960 0.076 0.000 0.309 476 G C 0.315 175.321 174.900 0.176 0.000 1.265 476 G CA 1.011 46.209 45.100 0.164 0.000 0.998 476 G HN 0.952 nan 8.290 nan 0.000 0.551 477 D N -0.868 119.668 120.400 0.228 0.000 2.500 477 D HA 0.257 4.942 4.640 0.076 0.000 0.218 477 D C 1.383 177.752 176.300 0.116 0.000 1.140 477 D CA 0.757 54.857 54.000 0.166 0.000 0.830 477 D CB 0.162 41.080 40.800 0.196 0.000 1.055 477 D HN 0.798 nan 8.370 nan 0.000 0.512 478 R N -0.791 119.781 120.500 0.121 0.000 2.569 478 R HA 0.359 4.745 4.340 0.076 0.000 0.429 478 R C -1.683 174.294 176.300 -0.538 0.000 0.994 478 R CA -0.783 55.205 56.100 -0.187 0.000 1.089 478 R CB -0.772 29.351 30.300 -0.295 0.000 1.420 478 R HN -0.041 nan 8.270 nan 0.000 0.615 479 W N 1.338 122.652 121.300 0.023 0.000 3.097 479 W HA 0.448 5.153 4.660 0.076 0.000 0.335 479 W C -1.001 175.537 176.519 0.031 0.000 1.114 479 W CA -1.250 56.108 57.345 0.021 0.000 1.231 479 W CB 1.606 31.074 29.460 0.013 0.000 1.388 479 W HN 0.113 nan 8.180 nan 0.000 0.485 480 I N 4.041 124.746 120.570 0.224 0.000 2.355 480 I HA 0.552 4.767 4.170 0.076 0.000 0.288 480 I C -1.282 174.942 176.117 0.179 0.000 0.999 480 I CA -1.016 60.383 61.300 0.165 0.000 1.163 480 I CB 0.452 38.505 38.000 0.087 0.000 1.316 480 I HN 0.342 nan 8.210 nan 0.000 0.454 481 L N 7.604 128.932 121.223 0.175 0.000 2.349 481 L HA 0.744 5.130 4.340 0.076 0.000 0.275 481 L C 0.149 177.097 176.870 0.130 0.000 1.115 481 L CA 0.944 55.882 54.840 0.163 0.000 0.820 481 L CB 1.042 43.190 42.059 0.148 0.000 1.135 481 L HN 0.945 nan 8.230 nan 0.000 0.445 482 T N 2.823 117.442 114.554 0.109 0.000 2.653 482 T HA 0.702 5.098 4.350 0.076 0.000 0.306 482 T C -1.573 173.130 174.700 0.006 0.000 1.426 482 T CA -0.110 62.025 62.100 0.058 0.000 1.008 482 T CB 0.608 69.494 68.868 0.029 0.000 1.692 482 T HN 0.896 nan 8.240 nan 0.000 0.483 483 A N 0.785 123.561 122.820 -0.073 0.000 2.328 483 A HA 0.732 5.098 4.320 0.076 0.000 0.284 483 A C 1.499 178.915 177.584 -0.280 0.000 1.160 483 A CA 0.348 52.287 52.037 -0.163 0.000 0.818 483 A CB 0.308 19.149 19.000 -0.265 0.000 1.087 483 A HN 1.264 nan 8.150 nan 0.000 0.504 484 A N 1.922 124.555 122.820 -0.311 0.000 1.883 484 A HA -0.209 4.157 4.320 0.076 0.000 0.217 484 A C 1.883 179.194 177.584 -0.454 0.000 1.186 484 A CA 1.951 53.694 52.037 -0.490 0.000 0.624 484 A CB -1.184 17.196 19.000 -1.034 0.000 0.822 484 A HN 1.142 nan 8.150 nan 0.000 0.444 485 H N -1.752 117.101 119.070 -0.361 0.000 2.489 485 H HA -0.104 4.498 4.556 0.077 0.000 0.295 485 H C 1.738 177.140 175.328 0.124 0.000 1.082 485 H CA 1.658 57.737 56.048 0.051 0.000 1.295 485 H CB -0.890 29.071 29.762 0.332 0.000 1.380 485 H HN 0.345 nan 8.280 nan 0.000 0.548 486 T N 0.625 114.889 114.554 -0.482 0.000 2.962 486 T HA 0.046 4.441 4.350 0.076 0.000 0.270 486 T C 2.129 176.818 174.700 -0.017 0.000 1.088 486 T CA 0.799 62.751 62.100 -0.246 0.000 1.127 486 T CB -0.026 68.661 68.868 -0.301 0.000 0.883 486 T HN 0.318 nan 8.240 nan 0.000 0.493 487 L N -1.565 119.645 121.223 -0.022 0.000 2.388 487 L HA 0.269 4.654 4.340 0.076 0.000 0.209 487 L C -0.182 176.622 176.870 -0.110 0.000 1.061 487 L CA 0.366 55.161 54.840 -0.076 0.000 0.834 487 L CB 0.354 42.390 42.059 -0.039 0.000 1.029 487 L HN 0.147 nan 8.230 nan 0.000 0.473 488 Y N 1.108 121.475 120.300 0.112 0.000 2.749 488 Y HA 0.336 4.931 4.550 0.076 0.000 0.343 488 Y C -2.304 173.679 175.900 0.138 0.000 1.015 488 Y CA -2.963 55.201 58.100 0.108 0.000 1.270 488 Y CB 0.452 39.012 38.460 0.166 0.000 1.097 488 Y HN -0.095 nan 8.280 nan 0.000 0.571 489 P HA 0.080 nan 4.420 nan 0.000 0.274 489 P C -0.553 176.829 177.300 0.137 0.000 1.237 489 P CA -0.557 62.644 63.100 0.168 0.000 0.793 489 P CB 1.231 32.982 31.700 0.085 0.000 0.977 490 K N 1.683 122.142 120.400 0.099 0.000 2.350 490 K HA 0.065 4.431 4.320 0.076 0.000 0.279 490 K C 0.376 176.990 176.600 0.023 0.000 1.027 490 K CA 0.092 56.380 56.287 0.003 0.000 0.969 490 K CB -0.283 32.169 32.500 -0.079 0.000 0.954 490 K HN 0.483 nan 8.250 nan 0.000 0.474 491 E N 0.493 120.701 120.200 0.013 0.000 2.416 491 E HA -0.223 4.173 4.350 0.076 0.000 0.249 491 E C -0.143 176.466 176.600 0.014 0.000 1.124 491 E CA 0.756 57.163 56.400 0.011 0.000 0.732 491 E CB -1.287 28.410 29.700 -0.006 0.000 1.286 491 E HN 0.542 nan 8.360 nan 0.000 0.394 499 S N 0.578 116.232 115.700 -0.076 0.000 2.488 499 S HA 0.418 4.933 4.470 0.076 0.000 0.278 499 S C 0.101 174.641 174.600 -0.101 0.000 1.259 499 S CA -0.389 57.770 58.200 -0.067 0.000 1.061 499 S CB -0.664 62.520 63.200 -0.027 0.000 0.910 499 S HN 0.593 nan 8.310 nan 0.000 0.491 500 L N 5.400 126.558 121.223 -0.109 0.000 2.400 500 L HA 0.190 4.576 4.340 0.076 0.000 0.262 500 L C -0.290 176.512 176.870 -0.114 0.000 1.309 500 L CA -0.414 54.354 54.840 -0.121 0.000 1.186 500 L CB -0.578 41.417 42.059 -0.106 0.000 1.375 500 L HN 0.551 nan 8.230 nan 0.000 0.433 501 D N 2.071 122.417 120.400 -0.090 0.000 2.312 501 D HA 0.402 5.087 4.640 0.076 0.000 0.252 501 D C -0.174 176.025 176.300 -0.169 0.000 1.150 501 D CA 0.060 53.987 54.000 -0.121 0.000 0.870 501 D CB 2.259 43.128 40.800 0.115 0.000 1.153 501 D HN -0.016 nan 8.370 nan 0.000 0.457 502 V N 2.901 122.528 119.914 -0.478 0.000 2.808 502 V HA 0.510 4.675 4.120 0.076 0.000 0.308 502 V C -1.018 174.709 176.094 -0.612 0.000 1.099 502 V CA -0.786 61.332 62.300 -0.304 0.000 0.920 502 V CB 1.444 33.182 31.823 -0.142 0.000 1.014 502 V HN 0.329 nan 8.190 nan 0.000 0.425 503 F N 4.919 124.970 119.950 0.168 0.000 2.588 503 F HA 0.934 5.506 4.527 0.075 0.000 0.314 503 F C -0.516 175.325 175.800 0.068 0.000 1.069 503 F CA -0.908 57.178 58.000 0.144 0.000 0.931 503 F CB 1.810 40.861 39.000 0.086 0.000 1.260 503 F HN 0.212 nan 8.300 nan 0.000 0.465 504 L N -0.208 121.113 121.223 0.163 0.000 2.502 504 L HA 0.875 5.261 4.340 0.076 0.000 0.253 504 L C 0.393 177.327 176.870 0.107 0.000 1.070 504 L CA -1.029 53.862 54.840 0.084 0.000 0.871 504 L CB 1.224 43.227 42.059 -0.094 0.000 1.487 504 L HN 0.805 nan 8.230 nan 0.000 0.408 505 G N -0.657 108.190 108.800 0.079 0.000 2.182 505 G HA2 -0.216 3.789 3.960 0.076 0.000 0.248 505 G HA3 -0.216 3.789 3.960 0.076 0.000 0.248 505 G C -0.231 174.733 174.900 0.106 0.000 1.042 505 G CA 0.758 45.890 45.100 0.052 0.000 0.775 505 G HN 1.091 nan 8.290 nan 0.000 0.501 506 H N -2.840 116.262 119.070 0.055 0.000 3.020 506 H HA 0.374 4.975 4.556 0.075 0.000 0.303 506 H C 1.034 176.439 175.328 0.128 0.000 1.332 506 H CA -0.028 56.053 56.048 0.054 0.000 1.282 506 H CB 0.560 30.341 29.762 0.032 0.000 1.928 506 H HN 0.021 nan 8.280 nan 0.000 0.519 507 T N 0.767 115.653 114.554 0.554 0.000 2.852 507 T HA -0.057 4.339 4.350 0.076 0.000 0.256 507 T C 0.725 175.645 174.700 0.367 0.000 1.038 507 T CA 0.473 62.808 62.100 0.392 0.000 1.141 507 T CB -0.216 68.804 68.868 0.254 0.000 0.869 507 T HN 0.445 nan 8.240 nan 0.000 0.439 508 N N 1.733 120.559 118.700 0.210 0.000 2.488 508 N HA 0.051 4.836 4.740 0.076 0.000 0.274 508 N C 1.244 176.648 175.510 -0.176 0.000 1.111 508 N CA -0.060 52.974 53.050 -0.027 0.000 0.974 508 N CB 1.643 40.033 38.487 -0.162 0.000 1.089 508 N HN -0.078 nan 8.380 nan 0.000 0.465 509 V N 3.570 123.411 119.914 -0.123 0.000 2.332 509 V HA -0.200 3.965 4.120 0.076 0.000 0.248 509 V C 2.204 178.029 176.094 -0.447 0.000 1.055 509 V CA 1.488 63.553 62.300 -0.393 0.000 1.038 509 V CB -0.501 31.116 31.823 -0.344 0.000 0.651 509 V HN 0.660 nan 8.190 nan 0.000 0.450 510 E N 0.145 120.166 120.200 -0.299 0.000 2.038 510 E HA -0.216 4.180 4.350 0.076 0.000 0.195 510 E C 2.295 178.707 176.600 -0.313 0.000 1.000 510 E CA 1.344 57.577 56.400 -0.279 0.000 0.803 510 E CB -0.402 29.177 29.700 -0.200 0.000 0.750 510 E HN 0.623 nan 8.360 nan 0.000 0.448 511 E N 0.764 120.742 120.200 -0.370 0.000 2.070 511 E HA -0.167 4.228 4.350 0.076 0.000 0.197 511 E C 2.478 178.920 176.600 -0.264 0.000 1.004 511 E CA 0.679 56.849 56.400 -0.383 0.000 0.805 511 E CB -0.504 28.661 29.700 -0.892 0.000 0.744 511 E HN 0.297 nan 8.360 nan 0.000 0.451 512 L N 0.224 121.255 121.223 -0.320 0.000 2.083 512 L HA -0.191 4.195 4.340 0.076 0.000 0.209 512 L C 2.611 179.327 176.870 -0.256 0.000 1.083 512 L CA 0.818 55.538 54.840 -0.199 0.000 0.752 512 L CB -0.394 41.476 42.059 -0.315 0.000 0.899 512 L HN 0.148 nan 8.230 nan 0.000 0.433 513 M N -0.191 119.108 119.600 -0.502 0.000 2.067 513 M HA -0.202 4.323 4.480 0.076 0.000 0.260 513 M C 2.246 178.475 176.300 -0.117 0.000 1.069 513 M CA 1.826 56.853 55.300 -0.454 0.000 1.117 513 M CB -0.971 31.365 32.600 -0.439 0.000 1.334 513 M HN 0.177 nan 8.290 nan 0.000 0.407 514 K N 0.423 120.755 120.400 -0.113 0.000 2.026 514 K HA -0.086 4.279 4.320 0.076 0.000 0.208 514 K C 2.021 178.630 176.600 0.016 0.000 1.048 514 K CA 1.074 57.334 56.287 -0.044 0.000 0.929 514 K CB -0.477 31.988 32.500 -0.058 0.000 0.713 514 K HN 0.284 nan 8.250 nan 0.000 0.439 515 L N 0.608 121.857 121.223 0.043 0.000 2.263 515 L HA -0.138 4.247 4.340 0.076 0.000 0.216 515 L C 0.960 177.899 176.870 0.114 0.000 1.111 515 L CA 0.784 55.683 54.840 0.099 0.000 0.773 515 L CB -1.144 41.011 42.059 0.161 0.000 0.906 515 L HN 0.463 nan 8.230 nan 0.000 0.439 516 G N 0.448 109.356 108.800 0.181 0.000 2.705 516 G HA2 -0.229 3.777 3.960 0.076 0.000 0.686 516 G HA3 -0.229 3.777 3.960 0.076 0.000 0.686 516 G C -0.377 174.617 174.900 0.156 0.000 1.285 516 G CA -0.278 44.920 45.100 0.165 0.000 0.800 516 G HN 0.578 nan 8.290 nan 0.000 0.611 517 N N -0.585 118.085 118.700 -0.050 0.000 2.467 517 N HA 0.508 5.293 4.740 0.076 0.000 0.262 517 N C -0.211 175.126 175.510 -0.288 0.000 1.234 517 N CA -0.268 52.468 53.050 -0.524 0.000 0.952 517 N CB 0.579 38.707 38.487 -0.598 0.000 1.158 517 N HN 0.702 nan 8.380 nan 0.000 0.463 518 H N -0.278 118.592 119.070 -0.333 0.000 2.661 518 H HA 0.393 4.995 4.556 0.076 0.000 0.290 518 H C -2.191 173.032 175.328 -0.176 0.000 1.082 518 H CA -1.802 54.134 56.048 -0.186 0.000 1.234 518 H CB 0.676 30.357 29.762 -0.135 0.000 1.387 518 H HN 0.621 nan 8.280 nan 0.000 0.476 519 P HA -0.127 nan 4.420 nan 0.000 0.264 519 P C -0.359 176.898 177.300 -0.072 0.000 1.173 519 P CA 0.502 63.553 63.100 -0.083 0.000 0.761 519 P CB 0.612 32.263 31.700 -0.083 0.000 0.794 520 I N 3.610 124.133 120.570 -0.077 0.000 2.377 520 I HA 0.278 4.494 4.170 0.076 0.000 0.293 520 I C 1.563 177.635 176.117 -0.075 0.000 0.987 520 I CA -0.232 61.019 61.300 -0.080 0.000 1.185 520 I CB 1.388 39.347 38.000 -0.069 0.000 1.341 520 I HN 0.478 nan 8.210 nan 0.000 0.455 521 R N 5.141 125.583 120.500 -0.097 0.000 2.105 521 R HA 0.203 4.589 4.340 0.076 0.000 0.214 521 R C 0.591 176.861 176.300 -0.050 0.000 1.091 521 R CA 0.427 56.480 56.100 -0.079 0.000 1.007 521 R CB 0.681 30.916 30.300 -0.109 0.000 0.912 521 R HN 0.613 nan 8.270 nan 0.000 0.450 522 R N 0.063 120.530 120.500 -0.054 0.000 2.854 522 R HA 0.476 4.861 4.340 0.076 0.000 0.271 522 R C -1.751 174.577 176.300 0.045 0.000 0.994 522 R CA -0.706 55.400 56.100 0.010 0.000 0.945 522 R CB 2.554 32.875 30.300 0.034 0.000 1.194 522 R HN -0.019 nan 8.270 nan 0.000 0.476 523 V N 1.419 121.389 119.914 0.092 0.000 2.623 523 V HA 0.366 4.531 4.120 0.076 0.000 0.304 523 V C -0.928 175.274 176.094 0.179 0.000 1.054 523 V CA -0.607 61.769 62.300 0.127 0.000 0.882 523 V CB 1.874 33.766 31.823 0.114 0.000 1.002 523 V HN 0.749 nan 8.190 nan 0.000 0.424 524 S N 4.123 119.963 115.700 0.232 0.000 2.399 524 S HA 0.511 5.026 4.470 0.076 0.000 0.215 524 S C -0.651 174.218 174.600 0.448 0.000 1.456 524 S CA -0.349 58.033 58.200 0.304 0.000 1.199 524 S CB 0.653 63.995 63.200 0.238 0.000 1.063 524 S HN 0.481 nan 8.310 nan 0.000 0.476 525 V N 6.046 126.148 119.914 0.314 0.000 2.530 525 V HA 0.268 4.433 4.120 0.076 0.000 0.282 525 V C 0.970 177.164 176.094 0.168 0.000 1.048 525 V CA -0.734 61.690 62.300 0.207 0.000 0.997 525 V CB 0.726 32.601 31.823 0.086 0.000 0.987 525 V HN 0.790 nan 8.190 nan 0.000 0.477 526 H N 8.306 127.248 119.070 -0.213 0.000 2.972 526 H HA 0.049 4.652 4.556 0.078 0.000 0.343 526 H C -1.381 173.843 175.328 -0.174 0.000 1.054 526 H CA -1.020 54.697 56.048 -0.551 0.000 1.412 526 H CB 1.715 30.944 29.762 -0.887 0.000 1.385 526 H HN 0.422 nan 8.280 nan 0.000 0.600 527 P HA -0.165 nan 4.420 nan 0.000 0.215 527 P C 0.866 178.192 177.300 0.044 0.000 1.153 527 P CA 1.145 64.155 63.100 -0.151 0.000 0.853 527 P CB 0.413 31.979 31.700 -0.223 0.000 0.788 528 D N -1.188 119.369 120.400 0.262 0.000 2.178 528 D HA -0.137 4.549 4.640 0.076 0.000 0.201 528 D C 0.949 177.327 176.300 0.131 0.000 0.980 528 D CA 0.574 54.701 54.000 0.211 0.000 0.842 528 D CB -0.963 39.989 40.800 0.253 0.000 0.948 528 D HN 0.226 nan 8.370 nan 0.000 0.472 529 Y N 1.682 122.010 120.300 0.046 0.000 2.805 529 Y HA -0.022 4.573 4.550 0.075 0.000 0.337 529 Y C 0.383 176.235 175.900 -0.079 0.000 1.252 529 Y CA 0.482 58.559 58.100 -0.039 0.000 1.515 529 Y CB 0.376 38.809 38.460 -0.046 0.000 1.305 529 Y HN -0.270 nan 8.280 nan 0.000 0.600 530 R N 5.190 125.180 120.500 -0.850 0.000 2.532 530 R HA 0.092 4.477 4.340 0.076 0.000 0.297 530 R C 0.439 176.207 176.300 -0.886 0.000 0.984 530 R CA -0.549 55.179 56.100 -0.621 0.000 0.884 530 R CB 1.735 31.819 30.300 -0.361 0.000 1.182 530 R HN 0.920 nan 8.270 nan 0.000 0.442 531 Q N 2.144 121.644 119.800 -0.499 0.000 2.163 531 Q HA -0.125 4.261 4.340 0.076 0.000 0.198 531 Q C 0.890 176.764 176.000 -0.211 0.000 0.954 531 Q CA 1.706 57.337 55.803 -0.286 0.000 0.851 531 Q CB 0.298 29.055 28.738 0.033 0.000 0.928 531 Q HN 0.692 nan 8.270 nan 0.000 0.459 532 D N 0.367 120.666 120.400 -0.169 0.000 2.263 532 D HA -0.204 4.481 4.640 0.076 0.000 0.208 532 D C 0.032 176.252 176.300 -0.133 0.000 0.971 532 D CA 0.828 54.759 54.000 -0.115 0.000 0.867 532 D CB -0.209 40.538 40.800 -0.088 0.000 0.929 532 D HN 0.292 nan 8.370 nan 0.000 0.492 533 E N 0.565 120.641 120.200 -0.206 0.000 2.026 533 E HA 0.137 4.532 4.350 0.076 0.000 0.253 533 E C 0.781 177.238 176.600 -0.238 0.000 1.056 533 E CA -0.269 56.021 56.400 -0.183 0.000 0.927 533 E CB 0.419 29.997 29.700 -0.204 0.000 1.172 533 E HN 0.212 nan 8.360 nan 0.000 0.445 534 S N 2.279 117.895 115.700 -0.140 0.000 2.520 534 S HA -0.197 4.318 4.470 0.076 0.000 0.249 534 S C 0.757 175.110 174.600 -0.413 0.000 0.983 534 S CA 0.866 58.924 58.200 -0.236 0.000 0.958 534 S CB -0.139 62.993 63.200 -0.112 0.000 0.750 534 S HN 0.510 nan 8.310 nan 0.000 0.527 535 Y N 0.932 121.077 120.300 -0.259 0.000 2.706 535 Y HA 0.481 5.074 4.550 0.071 0.000 0.255 535 Y C 0.326 176.029 175.900 -0.328 0.000 1.163 535 Y CA -1.165 56.777 58.100 -0.263 0.000 1.174 535 Y CB 0.177 38.508 38.460 -0.214 0.000 1.200 535 Y HN 0.247 nan 8.280 nan 0.000 0.544 536 N N 0.141 118.664 118.700 -0.296 0.000 2.617 536 N HA 0.178 4.963 4.740 0.076 0.000 0.263 536 N C -0.885 174.390 175.510 -0.391 0.000 1.074 536 N CA -0.455 52.434 53.050 -0.269 0.000 0.841 536 N CB 0.060 38.420 38.487 -0.211 0.000 1.221 536 N HN 0.007 nan 8.380 nan 0.000 0.529 537 F N 0.556 120.322 119.950 -0.307 0.000 2.664 537 F HA 0.229 4.798 4.527 0.070 0.000 0.301 537 F C 1.149 177.012 175.800 0.106 0.000 1.126 537 F CA -0.411 57.543 58.000 -0.077 0.000 1.373 537 F CB -0.191 38.745 39.000 -0.105 0.000 1.042 537 F HN 0.441 nan 8.300 nan 0.000 0.535 538 E N 0.390 120.671 120.200 0.134 0.000 2.467 538 E HA 0.221 4.617 4.350 0.076 0.000 0.264 538 E C 1.507 178.209 176.600 0.170 0.000 1.020 538 E CA 1.023 57.513 56.400 0.150 0.000 0.945 538 E CB 0.320 30.059 29.700 0.065 0.000 0.942 538 E HN 0.415 nan 8.360 nan 0.000 0.449 539 G N 3.747 112.625 108.800 0.130 0.000 2.186 539 G HA2 -0.365 3.640 3.960 0.076 0.000 0.266 539 G HA3 -0.365 3.640 3.960 0.076 0.000 0.266 539 G C 0.062 174.930 174.900 -0.053 0.000 0.982 539 G CA 0.450 45.526 45.100 -0.040 0.000 0.670 539 G HN 0.773 nan 8.290 nan 0.000 0.533 540 D N 0.291 120.777 120.400 0.142 0.000 2.356 540 D HA 0.429 5.114 4.640 0.076 0.000 0.272 540 D C 0.358 176.570 176.300 -0.147 0.000 1.337 540 D CA 0.690 54.742 54.000 0.088 0.000 0.970 540 D CB -0.316 40.745 40.800 0.434 0.000 1.092 540 D HN 0.750 nan 8.370 nan 0.000 0.516 541 I N 1.687 122.099 120.570 -0.262 0.000 2.624 541 I HA 0.475 4.691 4.170 0.076 0.000 0.293 541 I C -2.004 174.046 176.117 -0.113 0.000 1.774 541 I CA -0.280 60.890 61.300 -0.215 0.000 1.013 541 I CB 0.600 38.352 38.000 -0.413 0.000 1.557 541 I HN 0.430 nan 8.210 nan 0.000 0.509 542 A N 6.878 129.729 122.820 0.053 0.000 2.552 542 A HA 0.951 5.316 4.320 0.076 0.000 0.288 542 A C -2.167 175.600 177.584 0.306 0.000 1.193 542 A CA -0.670 51.498 52.037 0.218 0.000 0.713 542 A CB 2.100 21.172 19.000 0.121 0.000 1.305 542 A HN 0.635 nan 8.150 nan 0.000 0.424 543 L N 0.308 121.731 121.223 0.333 0.000 2.408 543 L HA 0.560 4.946 4.340 0.076 0.000 0.268 543 L C -1.480 175.537 176.870 0.245 0.000 0.986 543 L CA -0.515 54.498 54.840 0.287 0.000 0.820 543 L CB 1.962 44.178 42.059 0.261 0.000 1.303 543 L HN 0.611 nan 8.230 nan 0.000 0.411 544 L N 2.840 124.194 121.223 0.217 0.000 2.343 544 L HA 0.453 4.839 4.340 0.076 0.000 0.278 544 L C -0.314 176.585 176.870 0.048 0.000 0.996 544 L CA -0.473 54.435 54.840 0.114 0.000 0.831 544 L CB 2.049 44.139 42.059 0.051 0.000 1.232 544 L HN 0.591 nan 8.230 nan 0.000 0.413 545 E N 4.367 124.502 120.200 -0.108 0.000 2.167 545 E HA 0.393 4.788 4.350 0.076 0.000 0.284 545 E C -0.812 175.554 176.600 -0.389 0.000 1.016 545 E CA -0.628 55.428 56.400 -0.574 0.000 0.817 545 E CB 1.061 30.272 29.700 -0.815 0.000 1.080 545 E HN 0.505 nan 8.360 nan 0.000 0.397 546 L N 4.007 124.993 121.223 -0.396 0.000 2.461 546 L HA 0.025 4.410 4.340 0.076 0.000 0.272 546 L C 1.576 178.315 176.870 -0.218 0.000 1.197 546 L CA -0.237 54.471 54.840 -0.219 0.000 0.836 546 L CB 0.605 42.577 42.059 -0.146 0.000 1.105 546 L HN 0.740 nan 8.230 nan 0.000 0.477 547 E N 2.169 122.290 120.200 -0.131 0.000 2.058 547 E HA -0.120 4.275 4.350 0.076 0.000 0.194 547 E C -0.099 176.440 176.600 -0.101 0.000 0.997 547 E CA 1.496 57.830 56.400 -0.110 0.000 0.801 547 E CB 0.233 29.885 29.700 -0.079 0.000 0.746 547 E HN 0.544 nan 8.360 nan 0.000 0.450 548 N N 0.233 118.889 118.700 -0.072 0.000 2.296 548 N HA 0.156 4.941 4.740 0.076 0.000 0.294 548 N C -1.018 174.477 175.510 -0.026 0.000 1.033 548 N CA -0.043 52.978 53.050 -0.048 0.000 0.839 548 N CB 1.908 40.379 38.487 -0.028 0.000 1.395 548 N HN 0.149 nan 8.380 nan 0.000 0.479 549 S N 0.177 115.859 115.700 -0.030 0.000 2.572 549 S HA 0.299 4.814 4.470 0.076 0.000 0.267 549 S C 0.788 175.422 174.600 0.056 0.000 1.361 549 S CA -0.600 57.599 58.200 -0.001 0.000 1.009 549 S CB 0.427 63.644 63.200 0.028 0.000 0.888 549 S HN 0.363 nan 8.310 nan 0.000 0.553 550 V N -1.526 118.434 119.914 0.077 0.000 3.267 550 V HA 0.745 4.910 4.120 0.076 0.000 0.317 550 V C 0.103 176.276 176.094 0.132 0.000 1.131 550 V CA -0.936 61.426 62.300 0.104 0.000 1.031 550 V CB 1.049 32.913 31.823 0.069 0.000 1.159 550 V HN 0.910 nan 8.190 nan 0.000 0.454 551 T N 2.882 117.512 114.554 0.126 0.000 2.756 551 T HA 0.581 4.976 4.350 0.076 0.000 0.290 551 T C -0.089 174.670 174.700 0.100 0.000 0.985 551 T CA -0.256 61.949 62.100 0.174 0.000 0.955 551 T CB 0.423 69.366 68.868 0.126 0.000 0.930 551 T HN 0.579 nan 8.240 nan 0.000 0.451 552 L N 2.598 123.889 121.223 0.113 0.000 2.482 552 L HA 0.629 5.014 4.340 0.076 0.000 0.273 552 L C 1.115 177.782 176.870 -0.339 0.000 1.228 552 L CA -0.166 54.594 54.840 -0.133 0.000 0.827 552 L CB 0.108 41.978 42.059 -0.314 0.000 1.099 552 L HN 0.768 nan 8.230 nan 0.000 0.494 553 G N 0.220 108.641 108.800 -0.631 0.000 2.606 553 G HA2 0.362 4.368 3.960 0.076 0.000 0.300 553 G HA3 0.362 4.368 3.960 0.076 0.000 0.300 553 G C -2.558 171.771 174.900 -0.951 0.000 1.360 553 G CA -0.379 44.060 45.100 -1.101 0.000 0.783 553 G HN 0.353 nan 8.290 nan 0.000 0.484 554 P HA -0.078 nan 4.420 nan 0.000 0.221 554 P C 0.488 177.668 177.300 -0.200 0.000 1.145 554 P CA 0.947 63.957 63.100 -0.150 0.000 0.795 554 P CB 0.361 32.051 31.700 -0.016 0.000 0.775 555 N N -0.628 117.926 118.700 -0.243 0.000 2.234 555 N HA 0.218 5.004 4.740 0.076 0.000 0.227 555 N C -0.176 175.229 175.510 -0.175 0.000 1.151 555 N CA -0.048 52.875 53.050 -0.212 0.000 0.865 555 N CB 0.822 39.179 38.487 -0.216 0.000 1.066 555 N HN 0.187 nan 8.380 nan 0.000 0.515 556 L N 1.277 122.389 121.223 -0.185 0.000 2.727 556 L HA 0.382 4.767 4.340 0.076 0.000 0.255 556 L C -2.024 174.780 176.870 -0.110 0.000 0.983 556 L CA -0.133 54.636 54.840 -0.118 0.000 0.945 556 L CB 0.810 42.812 42.059 -0.095 0.000 1.242 556 L HN -0.160 nan 8.230 nan 0.000 0.449 557 L N 5.567 126.771 121.223 -0.031 0.000 2.466 557 L HA 0.654 5.039 4.340 0.076 0.000 0.258 557 L C -2.405 174.570 176.870 0.176 0.000 0.973 557 L CA -1.513 53.348 54.840 0.036 0.000 0.826 557 L CB 3.059 45.153 42.059 0.058 0.000 1.372 557 L HN 0.314 nan 8.230 nan 0.000 0.409 558 P HA 0.230 nan 4.420 nan 0.000 0.274 558 P C -0.924 176.493 177.300 0.195 0.000 1.256 558 P CA -0.247 62.962 63.100 0.181 0.000 0.795 558 P CB 1.863 33.628 31.700 0.108 0.000 1.038 559 I N -0.030 120.573 120.570 0.055 0.000 2.707 559 I HA 0.311 4.526 4.170 0.076 0.000 0.309 559 I C -0.033 176.006 176.117 -0.130 0.000 1.001 559 I CA -0.771 60.404 61.300 -0.207 0.000 1.129 559 I CB 1.423 38.971 38.000 -0.753 0.000 1.308 559 I HN 0.358 nan 8.210 nan 0.000 0.466 560 c N 4.988 123.502 118.600 -0.145 0.000 2.396 560 c HA 0.470 5.085 4.570 0.076 0.000 0.359 560 c C 0.119 174.129 174.090 -0.133 0.000 1.307 560 c CA -0.664 55.606 56.329 -0.099 0.000 2.392 560 c CB 0.491 42.955 42.510 -0.077 0.000 2.245 560 c HN 0.519 nan 8.230 nan 0.000 0.615 561 L N 2.784 123.948 121.223 -0.099 0.000 2.331 561 L HA 0.447 4.832 4.340 0.076 0.000 0.275 561 L C -1.860 174.921 176.870 -0.148 0.000 1.022 561 L CA -1.358 53.429 54.840 -0.088 0.000 0.812 561 L CB 1.392 43.439 42.059 -0.020 0.000 1.257 561 L HN 0.492 nan 8.230 nan 0.000 0.435 562 P HA 0.097 nan 4.420 nan 0.000 0.272 562 P C -0.991 176.326 177.300 0.029 0.000 1.240 562 P CA -0.027 62.897 63.100 -0.295 0.000 0.791 562 P CB 1.153 32.728 31.700 -0.208 0.000 0.978 563 D N -2.191 118.353 120.400 0.240 0.000 2.412 563 D HA 0.033 4.718 4.640 0.076 0.000 0.326 563 D C -0.255 176.209 176.300 0.274 0.000 1.209 563 D CA 0.097 54.236 54.000 0.231 0.000 0.876 563 D CB -0.583 40.314 40.800 0.162 0.000 1.344 563 D HN 0.174 nan 8.370 nan 0.000 0.503 564 N N 0.832 119.799 118.700 0.446 0.000 2.284 564 N HA 0.125 4.910 4.740 0.076 0.000 0.300 564 N C -0.072 175.555 175.510 0.195 0.000 1.047 564 N CA -0.235 52.905 53.050 0.151 0.000 0.821 564 N CB 2.333 40.724 38.487 -0.161 0.000 1.337 564 N HN -0.183 nan 8.380 nan 0.000 0.482 565 D N 1.345 121.813 120.400 0.114 0.000 2.263 565 D HA -0.113 4.573 4.640 0.076 0.000 0.208 565 D C 1.219 177.613 176.300 0.157 0.000 0.971 565 D CA 1.221 55.322 54.000 0.168 0.000 0.867 565 D CB 0.328 41.160 40.800 0.055 0.000 0.929 565 D HN 0.734 nan 8.370 nan 0.000 0.492 566 T N -2.262 112.248 114.554 -0.074 0.000 3.025 566 T HA -0.126 4.269 4.350 0.076 0.000 0.270 566 T C 1.727 176.280 174.700 -0.246 0.000 1.126 566 T CA 0.265 62.258 62.100 -0.178 0.000 1.105 566 T CB -0.882 67.812 68.868 -0.291 0.000 0.884 566 T HN 0.112 nan 8.240 nan 0.000 0.522 567 F N 0.698 120.573 119.950 -0.124 0.000 2.788 567 F HA 0.194 4.765 4.527 0.073 0.000 0.300 567 F C 0.683 175.972 175.800 -0.851 0.000 1.229 567 F CA 0.024 57.771 58.000 -0.422 0.000 1.446 567 F CB -0.471 38.235 39.000 -0.490 0.000 1.118 567 F HN 0.230 nan 8.300 nan 0.000 0.579 568 Y N -1.845 118.405 120.300 -0.084 0.000 2.626 568 Y HA 0.171 4.769 4.550 0.080 0.000 0.248 568 Y C 0.239 176.053 175.900 -0.144 0.000 1.147 568 Y CA -1.281 56.688 58.100 -0.218 0.000 1.219 568 Y CB -0.235 38.058 38.460 -0.278 0.000 1.279 568 Y HN -0.210 nan 8.280 nan 0.000 0.541 569 D N 1.728 122.114 120.400 -0.024 0.000 2.525 569 D HA 0.006 4.692 4.640 0.076 0.000 0.235 569 D C 0.326 176.617 176.300 -0.014 0.000 1.137 569 D CA 0.604 54.591 54.000 -0.021 0.000 0.868 569 D CB 0.802 41.572 40.800 -0.049 0.000 1.180 569 D HN 0.155 nan 8.370 nan 0.000 0.465 570 L N 1.216 122.440 121.223 0.002 0.000 2.506 570 L HA 0.171 4.557 4.340 0.076 0.000 0.281 570 L C 1.935 178.812 176.870 0.012 0.000 1.228 570 L CA 0.338 55.186 54.840 0.014 0.000 0.850 570 L CB 0.035 42.106 42.059 0.021 0.000 1.110 570 L HN 0.747 nan 8.230 nan 0.000 0.496 571 G N 1.811 110.626 108.800 0.025 0.000 2.212 571 G HA2 -0.316 3.689 3.960 0.076 0.000 0.266 571 G HA3 -0.316 3.689 3.960 0.076 0.000 0.266 571 G C -0.006 174.908 174.900 0.023 0.000 0.978 571 G CA 0.195 45.309 45.100 0.022 0.000 0.632 571 G HN 0.476 nan 8.290 nan 0.000 0.537 572 L N 2.119 123.356 121.223 0.023 0.000 2.513 572 L HA 0.505 4.890 4.340 0.076 0.000 0.272 572 L C 0.745 177.662 176.870 0.078 0.000 1.187 572 L CA -0.003 54.854 54.840 0.028 0.000 0.895 572 L CB 0.214 42.277 42.059 0.006 0.000 1.147 572 L HN 0.213 nan 8.230 nan 0.000 0.483 573 M N 5.435 125.059 119.600 0.040 0.000 2.105 573 M HA 0.382 4.907 4.480 0.076 0.000 0.350 573 M C 0.450 176.738 176.300 -0.019 0.000 1.308 573 M CA -0.025 55.280 55.300 0.007 0.000 1.108 573 M CB 0.173 32.742 32.600 -0.053 0.000 1.622 573 M HN 0.767 nan 8.290 nan 0.000 0.468 574 G N 2.849 111.574 108.800 -0.124 0.000 2.644 574 G HA2 0.719 4.724 3.960 0.076 0.000 0.307 574 G HA3 0.719 4.724 3.960 0.076 0.000 0.307 574 G C -1.817 172.737 174.900 -0.577 0.000 1.250 574 G CA -0.307 44.517 45.100 -0.459 0.000 0.996 574 G HN 0.515 nan 8.290 nan 0.000 0.489 575 Y N -1.231 118.770 120.300 -0.498 0.000 2.468 575 Y HA 0.598 5.194 4.550 0.076 0.000 0.342 575 Y C -0.018 175.715 175.900 -0.278 0.000 1.021 575 Y CA -0.985 56.998 58.100 -0.196 0.000 1.079 575 Y CB 2.699 41.254 38.460 0.159 0.000 1.226 575 Y HN 0.260 nan 8.280 nan 0.000 0.460 576 V N 2.549 122.480 119.914 0.029 0.000 2.447 576 V HA 0.450 4.616 4.120 0.076 0.000 0.292 576 V C -0.895 175.191 176.094 -0.014 0.000 1.021 576 V CA -0.887 61.441 62.300 0.046 0.000 0.850 576 V CB 1.438 33.355 31.823 0.157 0.000 1.005 576 V HN 0.832 nan 8.190 nan 0.000 0.426 577 S N 3.046 118.647 115.700 -0.165 0.000 2.501 577 S HA 1.005 5.521 4.470 0.076 0.000 0.301 577 S C -0.013 174.465 174.600 -0.203 0.000 1.096 577 S CA -0.237 57.773 58.200 -0.316 0.000 1.063 577 S CB 2.268 64.940 63.200 -0.880 0.000 1.042 577 S HN 1.338 nan 8.310 nan 0.000 0.494 578 G N 0.194 108.837 108.800 -0.261 0.000 2.441 578 G HA2 0.519 4.525 3.960 0.076 0.000 0.294 578 G HA3 0.519 4.525 3.960 0.076 0.000 0.294 578 G C -1.299 173.382 174.900 -0.364 0.000 1.393 578 G CA -0.871 44.083 45.100 -0.242 0.000 0.796 578 G HN 0.511 nan 8.290 nan 0.000 0.494 579 F N 1.655 121.655 119.950 0.083 0.000 2.772 579 F HA 0.394 4.966 4.527 0.075 0.000 0.302 579 F C 1.847 177.685 175.800 0.063 0.000 1.136 579 F CA -0.161 57.904 58.000 0.107 0.000 1.322 579 F CB 0.507 39.648 39.000 0.234 0.000 0.967 579 F HN 0.696 nan 8.300 nan 0.000 0.513 580 G N 0.519 109.411 108.800 0.154 0.000 1.947 580 G HA2 0.014 4.020 3.960 0.076 0.000 0.335 580 G HA3 0.014 4.020 3.960 0.076 0.000 0.335 580 G C -0.225 174.722 174.900 0.079 0.000 1.418 580 G CA 0.295 45.456 45.100 0.101 0.000 1.050 580 G HN 0.087 nan 8.290 nan 0.000 0.421 581 V N 1.296 121.237 119.914 0.045 0.000 2.501 581 V HA 0.307 4.473 4.120 0.076 0.000 0.277 581 V C 0.316 176.417 176.094 0.011 0.000 1.004 581 V CA -0.407 61.909 62.300 0.027 0.000 0.862 581 V CB 1.153 32.993 31.823 0.028 0.000 1.035 581 V HN 0.731 nan 8.190 nan 0.000 0.448 582 M N 1.889 121.489 119.600 0.001 0.000 2.242 582 M HA 0.550 5.075 4.480 0.076 0.000 0.344 582 M C 1.139 177.435 176.300 -0.008 0.000 1.140 582 M CA -0.023 55.272 55.300 -0.009 0.000 1.160 582 M CB 0.485 33.074 32.600 -0.019 0.000 1.491 582 M HN 0.483 nan 8.290 nan 0.000 0.459 583 E N 1.708 121.902 120.200 -0.010 0.000 3.083 583 E HA -0.332 4.063 4.350 0.076 0.000 0.249 583 E C 1.156 177.755 176.600 -0.002 0.000 0.926 583 E CA 3.075 59.471 56.400 -0.006 0.000 1.459 583 E CB -0.662 29.032 29.700 -0.010 0.000 1.494 583 E HN 0.938 nan 8.360 nan 0.000 0.424 584 E N 0.043 120.241 120.200 -0.002 0.000 2.389 584 E HA 0.198 4.594 4.350 0.076 0.000 0.199 584 E C -0.003 176.597 176.600 -0.000 0.000 0.978 584 E CA 0.327 56.728 56.400 0.001 0.000 0.912 584 E CB 0.466 30.168 29.700 0.003 0.000 0.907 584 E HN 0.114 nan 8.360 nan 0.000 0.494 585 K N 0.150 120.546 120.400 -0.006 0.000 2.346 585 K HA 0.354 4.720 4.320 0.076 0.000 0.238 585 K C -0.554 176.022 176.600 -0.039 0.000 1.039 585 K CA -1.044 55.233 56.287 -0.016 0.000 0.861 585 K CB 1.861 34.355 32.500 -0.009 0.000 1.278 585 K HN -0.112 nan 8.250 nan 0.000 0.460 586 I N 1.345 121.867 120.570 -0.080 0.000 2.823 586 I HA 0.176 4.391 4.170 0.076 0.000 0.290 586 I C -0.524 175.471 176.117 -0.204 0.000 1.091 586 I CA 0.009 61.232 61.300 -0.128 0.000 1.365 586 I CB 1.245 39.136 38.000 -0.182 0.000 1.427 586 I HN 0.743 nan 8.210 nan 0.000 0.583 587 A N 6.300 129.040 122.820 -0.134 0.000 2.260 587 A HA 0.365 4.731 4.320 0.076 0.000 0.314 587 A C 0.271 177.798 177.584 -0.094 0.000 1.257 587 A CA -0.425 51.567 52.037 -0.075 0.000 0.871 587 A CB 0.132 19.164 19.000 0.054 0.000 1.166 587 A HN 0.833 nan 8.150 nan 0.000 0.522 588 H N 0.944 120.068 119.070 0.091 0.000 2.553 588 H HA 0.151 4.753 4.556 0.076 0.000 0.265 588 H C -0.540 174.849 175.328 0.100 0.000 0.964 588 H CA 0.579 56.663 56.048 0.061 0.000 1.156 588 H CB 0.659 30.431 29.762 0.016 0.000 1.411 588 H HN 0.654 nan 8.280 nan 0.000 0.558 589 D N 0.377 120.919 120.400 0.237 0.000 2.661 589 D HA 0.088 4.774 4.640 0.076 0.000 0.228 589 D C -0.416 175.991 176.300 0.178 0.000 1.183 589 D CA -0.830 53.307 54.000 0.229 0.000 0.844 589 D CB 2.943 43.834 40.800 0.152 0.000 1.555 589 D HN -0.061 nan 8.370 nan 0.000 0.453 590 L N 1.510 122.785 121.223 0.086 0.000 2.485 590 L HA 0.162 4.548 4.340 0.076 0.000 0.275 590 L C -0.141 176.661 176.870 -0.113 0.000 1.207 590 L CA 0.774 55.401 54.840 -0.355 0.000 0.855 590 L CB 0.129 41.958 42.059 -0.384 0.000 1.114 590 L HN 0.351 nan 8.230 nan 0.000 0.485 591 R N 4.114 124.520 120.500 -0.158 0.000 2.888 591 R HA 0.712 5.098 4.340 0.076 0.000 0.264 591 R C -1.371 174.927 176.300 -0.005 0.000 1.045 591 R CA -0.654 55.420 56.100 -0.043 0.000 0.962 591 R CB 1.871 32.119 30.300 -0.087 0.000 1.210 591 R HN 0.643 nan 8.270 nan 0.000 0.479 592 F N -1.910 118.011 119.950 -0.048 0.000 2.664 592 F HA 0.844 5.416 4.527 0.075 0.000 0.317 592 F C -1.585 174.219 175.800 0.007 0.000 1.108 592 F CA -1.155 56.808 58.000 -0.063 0.000 0.957 592 F CB 1.403 40.390 39.000 -0.021 0.000 1.365 592 F HN 0.226 nan 8.300 nan 0.000 0.475 593 V N 1.419 121.390 119.914 0.095 0.000 2.969 593 V HA 0.529 4.694 4.120 0.076 0.000 0.304 593 V C -1.316 174.813 176.094 0.058 0.000 1.192 593 V CA -0.839 61.448 62.300 -0.022 0.000 0.962 593 V CB 2.413 34.200 31.823 -0.059 0.000 1.045 593 V HN 0.990 nan 8.190 nan 0.000 0.428 594 R N 4.518 124.981 120.500 -0.061 0.000 2.294 594 R HA 0.785 5.170 4.340 0.076 0.000 0.319 594 R C -1.564 174.651 176.300 -0.142 0.000 0.984 594 R CA -0.392 55.543 56.100 -0.275 0.000 0.861 594 R CB 1.020 31.084 30.300 -0.392 0.000 1.104 594 R HN 0.675 nan 8.270 nan 0.000 0.451 595 L N 5.867 127.021 121.223 -0.115 0.000 2.388 595 L HA 0.642 5.027 4.340 0.076 0.000 0.264 595 L C -2.350 174.593 176.870 0.122 0.000 0.998 595 L CA -2.276 52.589 54.840 0.042 0.000 0.817 595 L CB 2.719 44.877 42.059 0.165 0.000 1.338 595 L HN 0.575 nan 8.230 nan 0.000 0.414 596 P HA 0.219 nan 4.420 nan 0.000 0.296 596 P C -0.705 176.678 177.300 0.139 0.000 1.301 596 P CA -0.523 62.650 63.100 0.122 0.000 0.862 596 P CB 2.102 33.839 31.700 0.061 0.000 1.046 597 V N 2.848 122.837 119.914 0.125 0.000 2.485 597 V HA 0.205 4.370 4.120 0.076 0.000 0.287 597 V C 1.140 177.267 176.094 0.055 0.000 1.022 597 V CA 0.355 62.688 62.300 0.056 0.000 1.067 597 V CB -0.170 31.651 31.823 -0.004 0.000 0.967 597 V HN 0.723 nan 8.190 nan 0.000 0.479 598 A N 5.175 128.016 122.820 0.035 0.000 2.264 598 A HA 0.440 4.806 4.320 0.076 0.000 0.304 598 A C 0.469 178.041 177.584 -0.021 0.000 1.100 598 A CA -0.644 51.401 52.037 0.014 0.000 0.839 598 A CB 0.347 19.319 19.000 -0.046 0.000 1.121 598 A HN 0.792 nan 8.150 nan 0.000 0.496 599 N N 0.972 119.664 118.700 -0.014 0.000 2.468 599 N HA 0.091 4.877 4.740 0.076 0.000 0.265 599 N C -1.882 173.619 175.510 -0.015 0.000 1.199 599 N CA -1.404 51.651 53.050 0.008 0.000 0.928 599 N CB 0.988 39.497 38.487 0.038 0.000 1.059 599 N HN 0.150 nan 8.380 nan 0.000 0.467 600 P HA -0.189 nan 4.420 nan 0.000 0.213 600 P C 1.221 178.662 177.300 0.235 0.000 1.170 600 P CA 1.450 64.698 63.100 0.247 0.000 0.902 600 P CB 0.182 31.974 31.700 0.154 0.000 0.789 601 Q N -0.056 119.835 119.800 0.151 0.000 2.082 601 Q HA -0.263 4.123 4.340 0.076 0.000 0.211 601 Q C 2.124 178.200 176.000 0.128 0.000 1.002 601 Q CA 2.721 58.608 55.803 0.141 0.000 0.868 601 Q CB -1.549 27.247 28.738 0.097 0.000 0.931 601 Q HN 0.162 nan 8.270 nan 0.000 0.414 602 A N -0.840 122.022 122.820 0.071 0.000 1.883 602 A HA -0.246 4.120 4.320 0.076 0.000 0.217 602 A C 2.506 180.114 177.584 0.040 0.000 1.186 602 A CA 1.760 53.852 52.037 0.092 0.000 0.624 602 A CB -1.194 17.873 19.000 0.113 0.000 0.822 602 A HN 0.635 nan 8.150 nan 0.000 0.444 603 c N -1.034 117.377 118.600 -0.314 0.000 2.429 603 c HA -0.052 4.563 4.570 0.076 0.000 0.277 603 c C 2.668 176.842 174.090 0.140 0.000 1.262 603 c CA 1.262 57.352 56.329 -0.399 0.000 1.733 603 c CB -1.111 40.968 42.510 -0.720 0.000 2.010 603 c HN 0.777 nan 8.230 nan 0.000 0.483 604 E N 1.958 122.289 120.200 0.218 0.000 2.118 604 E HA -0.148 4.248 4.350 0.076 0.000 0.195 604 E C 1.824 178.566 176.600 0.238 0.000 0.992 604 E CA 1.581 58.171 56.400 0.316 0.000 0.804 604 E CB -0.395 29.528 29.700 0.371 0.000 0.741 604 E HN 0.586 nan 8.360 nan 0.000 0.458 605 N N -0.420 118.418 118.700 0.229 0.000 2.081 605 N HA -0.135 4.651 4.740 0.076 0.000 0.191 605 N C 1.517 177.170 175.510 0.238 0.000 1.053 605 N CA 1.305 54.476 53.050 0.201 0.000 0.846 605 N CB -1.212 37.391 38.487 0.193 0.000 1.032 605 N HN 0.303 nan 8.380 nan 0.000 0.431 606 W N 2.142 123.531 121.300 0.148 0.000 2.255 606 W HA -0.245 4.453 4.660 0.063 0.000 0.318 606 W C 2.117 178.716 176.519 0.134 0.000 1.277 606 W CA 1.459 58.901 57.345 0.163 0.000 1.286 606 W CB -0.633 29.017 29.460 0.317 0.000 1.132 606 W HN 0.103 nan 8.180 nan 0.000 0.504 607 L N 1.332 122.647 121.223 0.152 0.000 1.994 607 L HA -0.163 4.222 4.340 0.076 0.000 0.208 607 L C 2.548 179.339 176.870 -0.132 0.000 1.071 607 L CA 2.063 56.846 54.840 -0.096 0.000 0.745 607 L CB -1.074 41.074 42.059 0.148 0.000 0.892 607 L HN -0.115 nan 8.230 nan 0.000 0.431 608 R N -0.242 120.249 120.500 -0.014 0.000 2.148 608 R HA 0.069 4.454 4.340 0.076 0.000 0.223 608 R C 2.211 178.474 176.300 -0.061 0.000 1.088 608 R CA 0.913 56.998 56.100 -0.024 0.000 0.985 608 R CB -1.726 28.591 30.300 0.029 0.000 0.880 608 R HN 0.503 nan 8.270 nan 0.000 0.451 609 G N 1.968 110.730 108.800 -0.063 0.000 2.469 609 G HA2 -0.275 3.731 3.960 0.076 0.000 0.219 609 G HA3 -0.275 3.731 3.960 0.076 0.000 0.219 609 G C 1.144 175.964 174.900 -0.133 0.000 1.150 609 G CA 0.548 45.605 45.100 -0.072 0.000 0.763 609 G HN 0.320 nan 8.290 nan 0.000 0.561 610 K N 0.191 120.443 120.400 -0.247 0.000 2.504 610 K HA 0.105 4.470 4.320 0.076 0.000 0.199 610 K C 0.953 177.456 176.600 -0.162 0.000 1.028 610 K CA 0.271 56.416 56.287 -0.237 0.000 1.164 610 K CB 0.093 32.361 32.500 -0.388 0.000 0.877 610 K HN 0.270 nan 8.250 nan 0.000 0.508 611 N N 1.281 119.906 118.700 -0.124 0.000 2.828 611 N HA -0.159 4.626 4.740 0.076 0.000 0.248 611 N C -0.961 174.490 175.510 -0.097 0.000 1.044 611 N CA 0.505 53.500 53.050 -0.092 0.000 0.851 611 N CB -0.492 37.948 38.487 -0.079 0.000 1.136 611 N HN 0.065 nan 8.380 nan 0.000 0.572 612 R N 0.301 120.734 120.500 -0.112 0.000 2.537 612 R HA 0.169 4.554 4.340 0.076 0.000 0.280 612 R C 1.053 177.315 176.300 -0.064 0.000 1.058 612 R CA 0.194 56.243 56.100 -0.084 0.000 1.057 612 R CB 0.097 30.350 30.300 -0.077 0.000 0.973 612 R HN 0.412 nan 8.270 nan 0.000 0.438 613 M N 1.522 121.072 119.600 -0.084 0.000 2.673 613 M HA 0.134 4.659 4.480 0.076 0.000 0.334 613 M C -0.627 175.639 176.300 -0.058 0.000 1.211 613 M CA -0.243 55.013 55.300 -0.074 0.000 0.962 613 M CB 0.383 32.913 32.600 -0.117 0.000 1.343 613 M HN 0.367 nan 8.290 nan 0.000 0.511 614 D N 0.783 121.154 120.400 -0.047 0.000 2.400 614 D HA 0.104 4.789 4.640 0.076 0.000 0.238 614 D C -0.054 176.197 176.300 -0.081 0.000 1.157 614 D CA 0.167 54.087 54.000 -0.133 0.000 0.889 614 D CB 1.042 41.596 40.800 -0.411 0.000 1.199 614 D HN -0.075 nan 8.370 nan 0.000 0.436 615 V N 2.030 121.880 119.914 -0.107 0.000 2.686 615 V HA 0.150 4.315 4.120 0.076 0.000 0.295 615 V C -0.230 176.011 176.094 0.245 0.000 1.055 615 V CA 0.041 62.368 62.300 0.045 0.000 1.050 615 V CB 0.435 32.267 31.823 0.016 0.000 0.984 615 V HN 0.447 nan 8.190 nan 0.000 0.482 616 F N 4.906 124.931 119.950 0.126 0.000 2.872 616 F HA 0.416 4.969 4.527 0.043 0.000 0.363 616 F C 0.428 176.346 175.800 0.198 0.000 1.357 616 F CA -0.955 57.191 58.000 0.244 0.000 1.174 616 F CB 0.580 39.749 39.000 0.282 0.000 1.860 616 F HN 0.536 nan 8.300 nan 0.000 0.615 617 S N 1.177 116.942 115.700 0.107 0.000 2.634 617 S HA 0.202 4.717 4.470 0.076 0.000 0.261 617 S C 0.999 175.519 174.600 -0.134 0.000 1.271 617 S CA -0.365 57.818 58.200 -0.029 0.000 0.985 617 S CB 1.271 64.501 63.200 0.051 0.000 0.968 617 S HN 0.526 nan 8.310 nan 0.000 0.568 618 Q N 0.478 120.213 119.800 -0.109 0.000 2.364 618 Q HA 0.051 4.436 4.340 0.076 0.000 0.209 618 Q C 0.716 176.682 176.000 -0.058 0.000 0.977 618 Q CA 1.180 56.913 55.803 -0.117 0.000 0.885 618 Q CB -0.354 28.326 28.738 -0.096 0.000 0.941 618 Q HN 0.650 nan 8.270 nan 0.000 0.464 619 N N -0.829 117.880 118.700 0.015 0.000 2.370 619 N HA 0.111 4.897 4.740 0.076 0.000 0.198 619 N C -0.224 175.434 175.510 0.247 0.000 1.156 619 N CA 0.386 53.502 53.050 0.111 0.000 0.839 619 N CB 0.293 38.863 38.487 0.139 0.000 0.989 619 N HN 0.323 nan 8.380 nan 0.000 0.468 620 M N -0.388 119.340 119.600 0.213 0.000 2.791 620 M HA 0.563 5.089 4.480 0.076 0.000 0.286 620 M C -1.212 175.325 176.300 0.395 0.000 1.238 620 M CA -1.055 54.449 55.300 0.341 0.000 0.762 620 M CB 2.273 35.164 32.600 0.485 0.000 1.758 620 M HN -0.064 nan 8.290 nan 0.000 0.447 621 F N -0.531 119.617 119.950 0.330 0.000 2.744 621 F HA 0.700 5.269 4.527 0.069 0.000 0.311 621 F C -1.428 174.497 175.800 0.208 0.000 1.144 621 F CA -1.614 56.535 58.000 0.249 0.000 0.938 621 F CB 0.467 39.535 39.000 0.112 0.000 1.292 621 F HN 0.878 nan 8.300 nan 0.000 0.444 622 c N 1.698 120.386 118.600 0.148 0.000 2.470 622 c HA 1.066 5.682 4.570 0.076 0.000 0.341 622 c C -0.091 173.897 174.090 -0.170 0.000 1.190 622 c CA 0.064 56.169 56.329 -0.372 0.000 1.904 622 c CB 0.651 42.669 42.510 -0.819 0.000 2.354 622 c HN 1.642 nan 8.230 nan 0.000 0.509 623 A N 0.819 123.516 122.820 -0.205 0.000 2.593 623 A HA 1.021 5.386 4.320 0.076 0.000 0.290 623 A C 0.103 177.706 177.584 0.030 0.000 1.126 623 A CA 0.390 52.388 52.037 -0.064 0.000 0.695 623 A CB 0.700 19.578 19.000 -0.203 0.000 1.290 623 A HN 3.130 nan 8.150 nan 0.000 0.414 624 G N -0.507 108.349 108.800 0.092 0.000 2.760 624 G HA2 0.287 4.292 3.960 0.076 0.000 0.246 624 G HA3 0.287 4.292 3.960 0.076 0.000 0.246 624 G C -0.563 174.407 174.900 0.116 0.000 1.359 624 G CA 0.091 45.236 45.100 0.075 0.000 0.861 624 G HN 2.095 nan 8.290 nan 0.000 0.541 625 H N 0.738 119.704 119.070 -0.173 0.000 2.996 625 H HA 0.417 5.019 4.556 0.077 0.000 0.368 625 H C -1.820 173.170 175.328 -0.564 0.000 1.185 625 H CA -0.903 54.907 56.048 -0.397 0.000 1.160 625 H CB 2.692 32.340 29.762 -0.191 0.000 1.820 625 H HN 0.298 nan 8.280 nan 0.000 0.547 626 P HA -0.155 nan 4.420 nan 0.000 0.220 626 P C 0.966 178.082 177.300 -0.306 0.000 1.144 626 P CA 1.437 64.042 63.100 -0.825 0.000 0.800 626 P CB 0.214 31.350 31.700 -0.940 0.000 0.772 627 S N -1.777 113.924 115.700 0.001 0.000 2.548 627 S HA 0.103 4.619 4.470 0.076 0.000 0.215 627 S C 0.981 175.602 174.600 0.036 0.000 0.976 627 S CA -0.313 57.943 58.200 0.094 0.000 0.908 627 S CB -0.859 62.446 63.200 0.176 0.000 0.781 627 S HN 0.027 nan 8.310 nan 0.000 0.519 628 L N 1.567 122.801 121.223 0.019 0.000 2.417 628 L HA 0.315 4.700 4.340 0.076 0.000 0.268 628 L C 1.037 177.885 176.870 -0.037 0.000 1.158 628 L CA -0.158 54.673 54.840 -0.015 0.000 0.819 628 L CB 0.635 42.686 42.059 -0.014 0.000 1.112 628 L HN 0.176 nan 8.230 nan 0.000 0.458 629 K N 1.444 121.825 120.400 -0.033 0.000 2.414 629 K HA 0.169 4.534 4.320 0.076 0.000 0.204 629 K C -0.580 175.998 176.600 -0.037 0.000 1.026 629 K CA -0.184 56.082 56.287 -0.034 0.000 1.108 629 K CB 0.725 33.208 32.500 -0.028 0.000 0.855 629 K HN 0.480 nan 8.250 nan 0.000 0.517 630 Q N 1.035 120.812 119.800 -0.038 0.000 2.316 630 Q HA 0.406 4.792 4.340 0.076 0.000 0.264 630 Q C -1.293 174.692 176.000 -0.026 0.000 0.987 630 Q CA -0.502 55.276 55.803 -0.041 0.000 0.852 630 Q CB 2.082 30.790 28.738 -0.049 0.000 1.287 630 Q HN -0.017 nan 8.270 nan 0.000 0.448 631 D N -0.081 120.308 120.400 -0.018 0.000 2.742 631 D HA 0.568 5.253 4.640 0.076 0.000 0.262 631 D C -1.714 174.595 176.300 0.015 0.000 1.240 631 D CA -0.502 53.501 54.000 0.006 0.000 0.752 631 D CB 1.081 41.871 40.800 -0.016 0.000 1.290 631 D HN 0.537 nan 8.370 nan 0.000 0.420 632 A N 0.542 123.389 122.820 0.044 0.000 2.340 632 A HA 0.641 5.007 4.320 0.076 0.000 0.268 632 A C 0.193 177.785 177.584 0.013 0.000 1.100 632 A CA -0.238 51.825 52.037 0.043 0.000 0.803 632 A CB 0.582 19.632 19.000 0.083 0.000 1.043 632 A HN 0.660 nan 8.150 nan 0.000 0.488 633 c N 0.169 118.780 118.600 0.018 0.000 3.680 633 c HA 0.627 5.242 4.570 0.076 0.000 0.341 633 c C -0.005 174.103 174.090 0.030 0.000 3.788 633 c CA -0.264 56.074 56.329 0.015 0.000 1.552 633 c CB 0.994 43.512 42.510 0.014 0.000 4.276 633 c HN 0.996 nan 8.230 nan 0.000 0.531 634 Q N 0.449 120.269 119.800 0.034 0.000 2.242 634 Q HA 0.423 4.809 4.340 0.076 0.000 0.284 634 Q C 0.604 176.640 176.000 0.060 0.000 1.130 634 Q CA 1.714 57.546 55.803 0.047 0.000 0.940 634 Q CB -0.169 28.595 28.738 0.043 0.000 1.146 634 Q HN 1.537 nan 8.270 nan 0.000 0.388 635 G N 4.025 112.869 108.800 0.073 0.000 2.201 635 G HA2 -0.177 3.828 3.960 0.076 0.000 0.212 635 G HA3 -0.177 3.828 3.960 0.076 0.000 0.212 635 G C 0.345 175.298 174.900 0.090 0.000 0.994 635 G CA 0.148 45.294 45.100 0.076 0.000 0.644 635 G HN 0.656 nan 8.290 nan 0.000 0.508 636 D N 0.987 121.440 120.400 0.088 0.000 2.367 636 D HA 0.136 4.822 4.640 0.076 0.000 0.207 636 D C 1.769 178.133 176.300 0.106 0.000 1.034 636 D CA 0.876 54.932 54.000 0.094 0.000 0.861 636 D CB 0.304 41.147 40.800 0.072 0.000 0.943 636 D HN 0.637 nan 8.370 nan 0.000 0.515 637 S N -0.397 115.376 115.700 0.121 0.000 2.559 637 S HA 0.290 4.805 4.470 0.076 0.000 0.282 637 S C 1.557 176.227 174.600 0.117 0.000 1.336 637 S CA 0.342 58.646 58.200 0.174 0.000 1.037 637 S CB 1.383 64.814 63.200 0.385 0.000 0.853 637 S HN 0.377 nan 8.310 nan 0.000 0.523 638 G N 1.491 110.351 108.800 0.100 0.000 2.320 638 G HA2 -0.164 3.842 3.960 0.076 0.000 0.242 638 G HA3 -0.164 3.842 3.960 0.076 0.000 0.242 638 G C 0.665 175.628 174.900 0.105 0.000 1.033 638 G CA 0.286 45.410 45.100 0.039 0.000 0.620 638 G HN 1.488 nan 8.290 nan 0.000 0.517 639 G N -0.731 108.149 108.800 0.133 0.000 2.712 639 G HA2 0.520 4.526 3.960 0.076 0.000 0.258 639 G HA3 0.520 4.526 3.960 0.076 0.000 0.258 639 G C -0.048 174.975 174.900 0.204 0.000 1.241 639 G CA 0.609 45.808 45.100 0.165 0.000 0.923 639 G HN 1.212 nan 8.290 nan 0.000 0.548 640 V N -0.637 119.411 119.914 0.223 0.000 2.960 640 V HA 0.631 4.797 4.120 0.076 0.000 0.315 640 V C -1.179 175.093 176.094 0.297 0.000 1.087 640 V CA -0.988 61.461 62.300 0.249 0.000 0.982 640 V CB 2.007 33.923 31.823 0.155 0.000 1.039 640 V HN 0.573 nan 8.190 nan 0.000 0.437 641 F N 5.014 125.080 119.950 0.192 0.000 2.335 641 F HA 0.736 5.313 4.527 0.083 0.000 0.365 641 F C 0.388 176.264 175.800 0.126 0.000 1.122 641 F CA -0.467 57.621 58.000 0.146 0.000 1.151 641 F CB 0.540 39.585 39.000 0.076 0.000 1.282 641 F HN 0.566 nan 8.300 nan 0.000 0.513 642 A N 5.724 128.526 122.820 -0.031 0.000 2.290 642 A HA 0.708 5.074 4.320 0.076 0.000 0.310 642 A C -1.217 176.441 177.584 0.123 0.000 1.202 642 A CA -0.551 51.541 52.037 0.092 0.000 0.837 642 A CB 0.874 20.041 19.000 0.277 0.000 1.139 642 A HN 0.542 nan 8.150 nan 0.000 0.509 643 V N 3.467 123.417 119.914 0.061 0.000 2.487 643 V HA 0.386 4.551 4.120 0.076 0.000 0.298 643 V C 0.450 176.386 176.094 -0.263 0.000 1.028 643 V CA -0.727 61.548 62.300 -0.042 0.000 0.860 643 V CB 1.615 33.437 31.823 -0.003 0.000 0.991 643 V HN 0.955 nan 8.190 nan 0.000 0.427 644 R N 3.756 123.829 120.500 -0.712 0.000 2.325 644 R HA 0.088 4.473 4.340 0.076 0.000 0.323 644 R C -0.048 175.954 176.300 -0.497 0.000 1.177 644 R CA -0.434 54.943 56.100 -1.205 0.000 1.018 644 R CB 0.111 29.255 30.300 -1.927 0.000 1.070 644 R HN 0.822 nan 8.270 nan 0.000 0.495 645 D N 6.970 127.222 120.400 -0.247 0.000 2.426 645 D HA -0.030 4.656 4.640 0.076 0.000 0.261 645 D C -1.341 174.908 176.300 -0.085 0.000 1.245 645 D CA -1.530 52.473 54.000 0.005 0.000 0.917 645 D CB 1.442 42.344 40.800 0.171 0.000 1.123 645 D HN 0.393 nan 8.370 nan 0.000 0.508 646 P HA -0.151 nan 4.420 nan 0.000 0.218 646 P C 0.862 178.129 177.300 -0.054 0.000 1.149 646 P CA 0.692 63.739 63.100 -0.088 0.000 0.817 646 P CB 0.377 32.028 31.700 -0.081 0.000 0.785 647 N N -0.204 118.473 118.700 -0.039 0.000 2.205 647 N HA -0.066 4.719 4.740 0.076 0.000 0.186 647 N C 1.090 176.595 175.510 -0.008 0.000 1.015 647 N CA 1.679 54.713 53.050 -0.026 0.000 0.862 647 N CB -0.547 37.922 38.487 -0.030 0.000 0.986 647 N HN 0.283 nan 8.380 nan 0.000 0.429 648 T N -1.266 113.289 114.554 0.002 0.000 3.058 648 T HA 0.054 4.450 4.350 0.076 0.000 0.278 648 T C -0.053 174.649 174.700 0.004 0.000 0.974 648 T CA -0.350 61.757 62.100 0.011 0.000 0.893 648 T CB 0.771 69.659 68.868 0.032 0.000 1.138 648 T HN 0.042 nan 8.240 nan 0.000 0.529 649 D N 2.483 122.867 120.400 -0.027 0.000 2.723 649 D HA -0.178 4.508 4.640 0.076 0.000 0.236 649 D C 0.143 176.450 176.300 0.011 0.000 1.138 649 D CA 0.778 54.756 54.000 -0.036 0.000 0.676 649 D CB -0.635 40.166 40.800 0.003 0.000 1.069 649 D HN 0.727 nan 8.370 nan 0.000 0.430 650 R N -0.766 119.724 120.500 -0.016 0.000 2.628 650 R HA 0.640 5.025 4.340 0.076 0.000 0.288 650 R C -1.026 175.278 176.300 0.007 0.000 0.980 650 R CA -1.069 55.081 56.100 0.083 0.000 0.891 650 R CB 0.799 31.139 30.300 0.066 0.000 1.188 650 R HN -0.017 nan 8.270 nan 0.000 0.450 651 W N 3.020 124.274 121.300 -0.076 0.000 2.322 651 W HA 0.388 5.093 4.660 0.075 0.000 0.307 651 W C 0.298 176.618 176.519 -0.331 0.000 1.220 651 W CA -0.367 56.867 57.345 -0.184 0.000 1.210 651 W CB 1.413 30.759 29.460 -0.191 0.000 1.223 651 W HN 0.454 nan 8.180 nan 0.000 0.511 652 V N 0.728 120.539 119.914 -0.171 0.000 2.769 652 V HA 0.907 5.072 4.120 0.076 0.000 0.312 652 V C -0.096 175.837 176.094 -0.268 0.000 1.058 652 V CA -1.748 60.367 62.300 -0.308 0.000 0.952 652 V CB 1.415 32.895 31.823 -0.571 0.000 1.019 652 V HN 0.633 nan 8.190 nan 0.000 0.445 653 A N 2.328 125.008 122.820 -0.233 0.000 2.478 653 A HA 0.542 4.908 4.320 0.076 0.000 0.327 653 A C 1.129 178.712 177.584 -0.002 0.000 1.431 653 A CA 0.210 52.184 52.037 -0.104 0.000 1.014 653 A CB -0.123 18.821 19.000 -0.093 0.000 1.143 653 A HN 1.392 nan 8.150 nan 0.000 0.532 654 T N -0.137 114.448 114.554 0.053 0.000 3.043 654 T HA 0.377 4.773 4.350 0.076 0.000 0.263 654 T C 0.870 175.810 174.700 0.401 0.000 1.094 654 T CA 0.761 62.891 62.100 0.050 0.000 1.127 654 T CB 0.085 68.773 68.868 -0.300 0.000 0.905 654 T HN 1.089 nan 8.240 nan 0.000 0.490 655 G N 0.400 109.515 108.800 0.524 0.000 2.684 655 G HA2 0.593 4.599 3.960 0.076 0.000 0.290 655 G HA3 0.593 4.599 3.960 0.076 0.000 0.290 655 G C -1.769 173.410 174.900 0.465 0.000 1.425 655 G CA -0.939 44.552 45.100 0.651 0.000 0.822 655 G HN 0.204 nan 8.290 nan 0.000 0.482 656 I N 1.194 121.992 120.570 0.380 0.000 2.436 656 I HA 0.263 4.478 4.170 0.076 0.000 0.289 656 I C 0.321 176.584 176.117 0.244 0.000 1.010 656 I CA -0.937 60.531 61.300 0.280 0.000 1.098 656 I CB 1.442 39.541 38.000 0.165 0.000 1.266 656 I HN 0.135 nan 8.210 nan 0.000 0.434 657 V N 5.672 125.728 119.914 0.238 0.000 2.416 657 V HA -0.028 4.138 4.120 0.076 0.000 0.267 657 V C 1.358 177.448 176.094 -0.007 0.000 1.007 657 V CA 0.685 62.972 62.300 -0.021 0.000 1.102 657 V CB 0.317 32.190 31.823 0.083 0.000 1.035 657 V HN 0.996 nan 8.190 nan 0.000 0.473 658 S N 5.672 121.272 115.700 -0.166 0.000 2.438 658 S HA 0.243 4.758 4.470 0.076 0.000 0.220 658 S C 0.203 174.642 174.600 -0.268 0.000 1.045 658 S CA 0.235 58.451 58.200 0.026 0.000 0.940 658 S CB 0.369 63.679 63.200 0.183 0.000 0.863 658 S HN 0.881 nan 8.310 nan 0.000 0.539 659 W N -1.067 119.873 121.300 -0.600 0.000 2.982 659 W HA 0.579 5.272 4.660 0.056 0.000 0.344 659 W C -0.416 175.910 176.519 -0.322 0.000 1.215 659 W CA -0.449 56.464 57.345 -0.720 0.000 1.182 659 W CB 0.137 28.708 29.460 -1.481 0.000 1.437 659 W HN 0.384 nan 8.180 nan 0.000 0.570 660 G N 0.078 108.821 108.800 -0.095 0.000 2.500 660 G HA2 0.634 4.639 3.960 0.076 0.000 0.299 660 G HA3 0.634 4.639 3.960 0.076 0.000 0.299 660 G C -2.318 172.711 174.900 0.215 0.000 1.242 660 G CA -0.975 44.101 45.100 -0.041 0.000 0.859 660 G HN 0.555 nan 8.290 nan 0.000 0.481 661 I N 1.267 121.982 120.570 0.241 0.000 2.529 661 I HA 0.543 4.759 4.170 0.076 0.000 0.284 661 I C 0.737 176.964 176.117 0.183 0.000 1.088 661 I CA 0.264 61.706 61.300 0.236 0.000 1.062 661 I CB 1.256 39.436 38.000 0.299 0.000 1.218 661 I HN 1.495 nan 8.210 nan 0.000 0.442 662 G N 4.253 113.118 108.800 0.109 0.000 2.562 662 G HA2 -0.226 3.779 3.960 0.076 0.000 0.250 662 G HA3 -0.226 3.779 3.960 0.076 0.000 0.250 662 G C 0.164 175.095 174.900 0.052 0.000 1.269 662 G CA 0.150 45.297 45.100 0.078 0.000 0.919 662 G HN 0.650 nan 8.290 nan 0.000 0.574 663 c N -2.776 115.844 118.600 0.034 0.000 3.194 663 c HA 0.509 5.125 4.570 0.076 0.000 0.219 663 c C 2.867 176.951 174.090 -0.011 0.000 2.504 663 c CA 1.651 57.984 56.329 0.008 0.000 1.304 663 c CB -0.104 42.410 42.510 0.007 0.000 1.270 663 c HN 1.285 nan 8.230 nan 0.000 0.723 664 S N 0.879 116.574 115.700 -0.009 0.000 2.440 664 S HA -0.156 4.359 4.470 0.076 0.000 0.240 664 S C 1.538 176.113 174.600 -0.042 0.000 1.014 664 S CA 1.581 59.768 58.200 -0.022 0.000 0.980 664 S CB -0.270 62.922 63.200 -0.013 0.000 0.775 664 S HN 0.424 nan 8.310 nan 0.000 0.499 665 R N 0.973 121.455 120.500 -0.030 0.000 1.728 665 R HA 0.394 4.779 4.340 0.076 0.000 0.114 665 R C 1.211 177.391 176.300 -0.200 0.000 0.568 665 R CA 1.338 57.405 56.100 -0.055 0.000 1.747 665 R CB -1.010 29.323 30.300 0.055 0.000 0.506 665 R HN 0.418 nan 8.270 nan 0.000 0.707 666 G N -3.608 104.978 108.800 -0.356 0.000 2.616 666 G HA2 0.461 4.466 3.960 0.076 0.000 0.294 666 G HA3 0.461 4.466 3.960 0.076 0.000 0.294 666 G C -1.558 172.733 174.900 -1.015 0.000 1.489 666 G CA -0.637 44.053 45.100 -0.682 0.000 0.836 666 G HN 0.459 nan 8.290 nan 0.000 0.527 667 Y N -1.696 118.140 120.300 -0.773 0.000 2.740 667 Y HA -0.082 4.519 4.550 0.086 0.000 0.042 667 Y C 0.980 176.419 175.900 -0.769 0.000 1.950 667 Y CA 0.053 57.629 58.100 -0.874 0.000 1.238 667 Y CB -0.561 37.162 38.460 -1.228 0.000 1.901 667 Y HN 1.101 nan 8.280 nan 0.000 0.287 668 G N 2.658 111.165 108.800 -0.488 0.000 2.432 668 G HA2 0.750 4.755 3.960 0.076 0.000 0.331 668 G HA3 0.750 4.755 3.960 0.076 0.000 0.331 668 G C -1.373 172.937 174.900 -0.984 0.000 1.170 668 G CA -0.742 44.034 45.100 -0.539 0.000 0.943 668 G HN 0.251 nan 8.290 nan 0.000 0.483 669 F N 0.011 119.325 119.950 -1.060 0.000 2.469 669 F HA 0.604 5.168 4.527 0.062 0.000 0.332 669 F C -0.715 174.420 175.800 -1.109 0.000 1.103 669 F CA -0.672 56.712 58.000 -1.028 0.000 0.979 669 F CB 2.129 40.214 39.000 -1.525 0.000 1.137 669 F HN 0.275 nan 8.300 nan 0.000 0.463 670 Y N -0.344 119.608 120.300 -0.579 0.000 2.477 670 Y HA 0.446 5.039 4.550 0.072 0.000 0.347 670 Y C 0.081 175.798 175.900 -0.305 0.000 0.981 670 Y CA -1.677 56.093 58.100 -0.551 0.000 1.033 670 Y CB 1.531 39.365 38.460 -1.043 0.000 1.245 670 Y HN 0.441 nan 8.280 nan 0.000 0.455 671 T N 2.285 116.917 114.554 0.130 0.000 2.888 671 T HA 0.058 4.453 4.350 0.076 0.000 0.301 671 T C 0.172 175.127 174.700 0.424 0.000 1.001 671 T CA -0.541 61.694 62.100 0.226 0.000 1.147 671 T CB 0.235 69.150 68.868 0.078 0.000 0.931 671 T HN 0.425 nan 8.240 nan 0.000 0.541 672 K N 3.777 124.481 120.400 0.506 0.000 2.110 672 K HA 0.154 4.520 4.320 0.076 0.000 0.260 672 K C 1.144 178.035 176.600 0.484 0.000 1.126 672 K CA -0.309 56.286 56.287 0.513 0.000 1.005 672 K CB -0.319 32.285 32.500 0.174 0.000 1.336 672 K HN 0.421 nan 8.250 nan 0.000 0.369 673 V N 4.354 124.571 119.914 0.504 0.000 2.370 673 V HA -0.307 3.859 4.120 0.076 0.000 0.252 673 V C 2.046 178.373 176.094 0.389 0.000 1.068 673 V CA 1.683 64.242 62.300 0.431 0.000 1.061 673 V CB -0.601 31.412 31.823 0.316 0.000 0.656 673 V HN 0.742 nan 8.190 nan 0.000 0.455 674 L N 1.085 122.520 121.223 0.353 0.000 2.189 674 L HA -0.187 4.198 4.340 0.076 0.000 0.214 674 L C 1.873 178.820 176.870 0.128 0.000 1.097 674 L CA 2.025 57.013 54.840 0.247 0.000 0.764 674 L CB -0.857 41.378 42.059 0.294 0.000 0.900 674 L HN 0.364 nan 8.230 nan 0.000 0.436 675 N N -1.826 116.917 118.700 0.072 0.000 2.463 675 N HA -0.048 4.737 4.740 0.076 0.000 0.181 675 N C 0.641 175.961 175.510 -0.317 0.000 1.078 675 N CA 0.840 53.791 53.050 -0.166 0.000 0.902 675 N CB -0.062 38.224 38.487 -0.336 0.000 0.970 675 N HN 0.523 nan 8.380 nan 0.000 0.451 676 Y N -1.070 119.307 120.300 0.129 0.000 2.481 676 Y HA 0.262 4.855 4.550 0.072 0.000 0.247 676 Y C 1.881 177.950 175.900 0.280 0.000 1.151 676 Y CA -0.329 57.907 58.100 0.225 0.000 1.238 676 Y CB 0.057 38.637 38.460 0.200 0.000 1.179 676 Y HN -0.232 nan 8.280 nan 0.000 0.524 677 V N 0.505 120.594 119.914 0.290 0.000 2.277 677 V HA -0.387 3.778 4.120 0.076 0.000 0.253 677 V C 2.267 178.454 176.094 0.154 0.000 1.067 677 V CA 2.503 64.920 62.300 0.194 0.000 1.047 677 V CB -0.282 31.619 31.823 0.130 0.000 0.649 677 V HN 0.462 nan 8.190 nan 0.000 0.447 678 D N -1.776 118.713 120.400 0.149 0.000 2.097 678 D HA -0.223 4.463 4.640 0.076 0.000 0.195 678 D C 1.907 178.284 176.300 0.129 0.000 0.989 678 D CA 1.591 55.654 54.000 0.105 0.000 0.827 678 D CB -0.087 40.769 40.800 0.093 0.000 0.966 678 D HN 0.630 nan 8.370 nan 0.000 0.456 679 W N 1.858 123.210 121.300 0.087 0.000 2.335 679 W HA -0.173 4.535 4.660 0.081 0.000 0.311 679 W C 2.196 178.761 176.519 0.076 0.000 1.213 679 W CA 1.458 58.872 57.345 0.115 0.000 1.274 679 W CB -0.509 29.115 29.460 0.273 0.000 1.148 679 W HN -0.071 nan 8.180 nan 0.000 0.498 680 I N 0.658 121.288 120.570 0.100 0.000 2.142 680 I HA -0.345 3.870 4.170 0.076 0.000 0.240 680 I C 2.408 178.325 176.117 -0.333 0.000 1.078 680 I CA 1.804 63.000 61.300 -0.173 0.000 1.343 680 I CB -0.867 37.181 38.000 0.079 0.000 1.046 680 I HN -0.074 nan 8.210 nan 0.000 0.405 681 K N 1.096 121.381 120.400 -0.192 0.000 2.074 681 K HA -0.210 4.156 4.320 0.076 0.000 0.209 681 K C 2.144 178.572 176.600 -0.286 0.000 1.048 681 K CA 1.589 57.745 56.287 -0.220 0.000 0.926 681 K CB -0.111 32.322 32.500 -0.111 0.000 0.713 681 K HN 0.288 nan 8.250 nan 0.000 0.444 682 K N 0.466 120.702 120.400 -0.274 0.000 2.057 682 K HA -0.127 4.238 4.320 0.076 0.000 0.207 682 K C 2.027 178.406 176.600 -0.369 0.000 1.049 682 K CA 1.048 57.174 56.287 -0.269 0.000 0.931 682 K CB 0.030 32.399 32.500 -0.218 0.000 0.714 682 K HN 0.085 nan 8.250 nan 0.000 0.440 683 E N 0.799 120.658 120.200 -0.569 0.000 2.110 683 E HA -0.175 4.221 4.350 0.076 0.000 0.193 683 E C 1.961 178.190 176.600 -0.618 0.000 0.988 683 E CA 1.441 57.499 56.400 -0.570 0.000 0.804 683 E CB -0.062 29.149 29.700 -0.814 0.000 0.745 683 E HN 0.501 nan 8.360 nan 0.000 0.458 684 M N -1.085 117.958 119.600 -0.928 0.000 2.509 684 M HA 0.202 4.728 4.480 0.076 0.000 0.250 684 M C 1.751 177.631 176.300 -0.701 0.000 1.132 684 M CA 0.845 55.173 55.300 -1.621 0.000 1.080 684 M CB 0.051 31.351 32.600 -2.166 0.000 1.408 684 M HN -0.169 nan 8.290 nan 0.000 0.484 685 E N 2.332 122.284 120.200 -0.414 0.000 2.418 685 E HA -0.097 4.299 4.350 0.076 0.000 0.197 685 E C 0.143 176.682 176.600 -0.101 0.000 1.026 685 E CA 0.823 57.103 56.400 -0.199 0.000 0.862 685 E CB 0.284 29.889 29.700 -0.158 0.000 0.799 685 E HN 0.639 nan 8.360 nan 0.000 0.518 686 E N 0.000 120.133 120.200 -0.111 0.000 2.725 686 E HA 0.000 4.395 4.350 0.076 0.000 0.291 686 E CA 0.000 56.411 56.400 0.019 0.000 0.976 686 E CB 0.000 29.756 29.700 0.093 0.000 0.812 686 E HN 0.000 nan 8.360 nan 0.000 0.440