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 3l6y_1_C DATA FIRST_RESID 359 DATA SEQUENCE PPPNWRQPEL PEVIAMLGFR LDAVKSNAAA YLQHLCYRND KVKTDVRKLK DATA SEQUENCE GIPVLVGLLD HPKKEVHLGA CGALKNISFG RDQDNKIAIK NCDGVPALVR DATA SEQUENCE LLRKARDMDL TEVITGTLWN LSSHDSIKME IVDHALHALT DEVIIPHSGW DATA SEQUENCE EREXXXXXXX RHIEWESVLT NTAGCLRNVS SERSEARRKL RECDGLVDAL DATA SEQUENCE IFIVQAEIGQ KDSDSKLVEN CVCLLRNLSY QVHREIPQAE RXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXSPAR GYELLFQPEV DATA SEQUENCE VRIYISLLKE SKTPAILEAS AGAIQNLCAG RWTYGRYIRS ALRQEKALSA DATA SEQUENCE IADLLTNEHE RVVKAASGAL RNLAVDARNK ELIGKHAIPN LVKNLXXXXX DATA SEQUENCE XXXXXFSEDT VISILNTINE VIAXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE SEKEVRAAAL VLQTI 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 359 P HA 0.000 nan 4.420 nan 0.000 0.216 359 P C 0.000 177.273 177.300 -0.045 0.000 1.155 359 P CA 0.000 63.081 63.100 -0.031 0.000 0.800 359 P CB 0.000 31.685 31.700 -0.025 0.000 0.726 360 P HA 0.294 nan 4.420 nan 0.000 0.269 360 P C -2.091 175.144 177.300 -0.108 0.000 1.209 360 P CA -0.504 62.550 63.100 -0.077 0.000 0.776 360 P CB 0.086 31.742 31.700 -0.073 0.000 0.876 361 P HA 0.107 nan 4.420 nan 0.000 0.270 361 P C -0.476 176.645 177.300 -0.299 0.000 1.223 361 P CA -0.069 62.904 63.100 -0.211 0.000 0.785 361 P CB 0.412 31.965 31.700 -0.245 0.000 0.923 362 N N -1.458 117.025 118.700 -0.361 0.000 3.243 362 N HA 0.270 5.011 4.740 0.002 0.000 0.280 362 N C -1.303 173.917 175.510 -0.483 0.000 1.545 362 N CA -0.935 51.848 53.050 -0.445 0.000 0.854 362 N CB 0.074 38.446 38.487 -0.191 0.000 1.612 362 N HN 0.419 nan 8.380 nan 0.000 0.577 363 W N -0.439 120.834 121.300 -0.045 0.000 3.151 363 W HA 0.430 5.091 4.660 0.001 0.000 0.424 363 W C 0.510 176.992 176.519 -0.062 0.000 1.012 363 W CA -0.876 56.431 57.345 -0.062 0.000 2.018 363 W CB 0.257 29.685 29.460 -0.052 0.000 1.087 363 W HN 0.232 nan 8.180 nan 0.000 0.740 364 R N 2.383 122.933 120.500 0.083 0.000 2.583 364 R HA -0.054 4.287 4.340 0.002 0.000 0.274 364 R C 0.302 176.623 176.300 0.036 0.000 0.998 364 R CA 0.724 56.855 56.100 0.052 0.000 1.081 364 R CB 0.479 30.787 30.300 0.012 0.000 0.940 364 R HN 0.230 nan 8.270 nan 0.000 0.413 365 Q N 5.365 125.195 119.800 0.050 0.000 2.340 365 Q HA 0.331 4.671 4.340 0.002 0.000 0.259 365 Q C -2.168 173.877 176.000 0.076 0.000 0.964 365 Q CA -2.069 53.766 55.803 0.053 0.000 0.900 365 Q CB 1.571 30.380 28.738 0.119 0.000 1.228 365 Q HN 0.482 nan 8.270 nan 0.000 0.449 366 P HA 0.094 nan 4.420 nan 0.000 0.277 366 P C -0.331 177.043 177.300 0.124 0.000 1.240 366 P CA -0.492 62.656 63.100 0.080 0.000 0.798 366 P CB 0.784 32.513 31.700 0.047 0.000 0.979 367 E N 1.129 121.377 120.200 0.080 0.000 2.422 367 E HA -0.006 4.345 4.350 0.002 0.000 0.260 367 E C 1.308 177.947 176.600 0.063 0.000 1.108 367 E CA -0.192 56.248 56.400 0.068 0.000 0.943 367 E CB 0.472 30.200 29.700 0.046 0.000 0.961 367 E HN 0.445 nan 8.360 nan 0.000 0.443 368 L N 1.930 123.178 121.223 0.041 0.000 2.043 368 L HA -0.179 4.162 4.340 0.002 0.000 0.212 368 L C -0.749 176.134 176.870 0.021 0.000 1.075 368 L CA 1.725 56.578 54.840 0.022 0.000 0.752 368 L CB -1.143 40.916 42.059 -0.001 0.000 0.891 368 L HN 0.377 nan 8.230 nan 0.000 0.432 369 P HA -0.175 nan 4.420 nan 0.000 0.216 369 P C 1.300 178.614 177.300 0.023 0.000 1.153 369 P CA 1.255 64.369 63.100 0.023 0.000 0.848 369 P CB 0.044 31.760 31.700 0.027 0.000 0.787 370 E N -0.480 119.735 120.200 0.025 0.000 2.058 370 E HA -0.149 4.202 4.350 0.002 0.000 0.194 370 E C 1.907 178.478 176.600 -0.049 0.000 0.997 370 E CA 1.323 57.726 56.400 0.005 0.000 0.801 370 E CB -0.458 29.251 29.700 0.015 0.000 0.746 370 E HN -0.028 nan 8.360 nan 0.000 0.450 371 V N 1.448 121.359 119.914 -0.005 0.000 2.287 371 V HA -0.297 3.824 4.120 0.002 0.000 0.248 371 V C 2.321 178.393 176.094 -0.037 0.000 1.053 371 V CA 1.713 64.013 62.300 0.001 0.000 1.027 371 V CB -0.484 31.401 31.823 0.103 0.000 0.646 371 V HN 0.304 nan 8.190 nan 0.000 0.447 372 I N 0.626 121.189 120.570 -0.012 0.000 2.208 372 I HA -0.269 3.902 4.170 0.002 0.000 0.245 372 I C 2.707 178.819 176.117 -0.008 0.000 1.097 372 I CA 1.545 62.842 61.300 -0.005 0.000 1.363 372 I CB -0.665 37.341 38.000 0.010 0.000 1.051 372 I HN 0.305 nan 8.210 nan 0.000 0.413 373 A N 0.568 123.385 122.820 -0.005 0.000 1.986 373 A HA -0.227 4.093 4.320 0.002 0.000 0.220 373 A C 2.290 179.844 177.584 -0.049 0.000 1.171 373 A CA 1.764 53.831 52.037 0.050 0.000 0.640 373 A CB -0.594 18.473 19.000 0.112 0.000 0.811 373 A HN 0.429 nan 8.150 nan 0.000 0.451 374 M N -0.752 118.633 119.600 -0.358 0.000 2.558 374 M HA 0.108 4.589 4.480 0.002 0.000 0.255 374 M C 1.408 177.566 176.300 -0.237 0.000 1.113 374 M CA 0.434 55.264 55.300 -0.784 0.000 1.097 374 M CB -0.251 31.854 32.600 -0.825 0.000 1.426 374 M HN 0.330 nan 8.290 nan 0.000 0.488 375 L N -0.478 120.699 121.223 -0.076 0.000 2.353 375 L HA -0.079 4.262 4.340 0.002 0.000 0.220 375 L C 2.178 179.098 176.870 0.084 0.000 1.133 375 L CA 0.855 55.699 54.840 0.008 0.000 0.798 375 L CB -0.611 41.461 42.059 0.021 0.000 0.922 375 L HN 0.378 nan 8.230 nan 0.000 0.445 376 G N -1.743 107.151 108.800 0.157 0.000 3.159 376 G HA2 0.093 4.054 3.960 0.002 0.000 0.232 376 G HA3 0.093 4.054 3.960 0.002 0.000 0.232 376 G C 0.342 175.441 174.900 0.332 0.000 1.116 376 G CA -0.386 44.842 45.100 0.215 0.000 0.767 376 G HN -0.057 nan 8.290 nan 0.000 0.547 377 F N 0.663 120.632 119.950 0.032 0.000 2.535 377 F HA 0.398 4.926 4.527 0.001 0.000 0.332 377 F C 2.082 177.902 175.800 0.033 0.000 1.208 377 F CA -0.059 57.956 58.000 0.027 0.000 1.330 377 F CB 0.474 39.486 39.000 0.019 0.000 1.167 377 F HN 0.171 nan 8.300 nan 0.000 0.597 378 R N 0.985 121.569 120.500 0.141 0.000 2.066 378 R HA -0.008 4.333 4.340 0.002 0.000 0.232 378 R C 0.762 177.128 176.300 0.110 0.000 1.131 378 R CA 0.911 57.062 56.100 0.084 0.000 0.955 378 R CB -1.132 29.175 30.300 0.011 0.000 0.851 378 R HN 0.371 nan 8.270 nan 0.000 0.432 379 L N 2.435 123.730 121.223 0.120 0.000 2.513 379 L HA 0.086 4.427 4.340 0.002 0.000 0.272 379 L C 0.443 177.365 176.870 0.088 0.000 1.187 379 L CA 0.070 54.967 54.840 0.095 0.000 0.895 379 L CB 1.108 43.219 42.059 0.087 0.000 1.147 379 L HN 0.354 nan 8.230 nan 0.000 0.483 380 D N 2.884 123.324 120.400 0.068 0.000 2.117 380 D HA -0.153 4.488 4.640 0.002 0.000 0.197 380 D C 1.873 178.156 176.300 -0.027 0.000 0.987 380 D CA 1.601 55.610 54.000 0.016 0.000 0.829 380 D CB 0.257 41.069 40.800 0.019 0.000 0.961 380 D HN 0.714 nan 8.370 nan 0.000 0.460 381 A N 0.528 123.344 122.820 -0.007 0.000 1.978 381 A HA -0.155 4.165 4.320 0.002 0.000 0.220 381 A C 2.490 180.063 177.584 -0.019 0.000 1.170 381 A CA 1.251 53.277 52.037 -0.019 0.000 0.636 381 A CB -0.585 18.409 19.000 -0.009 0.000 0.810 381 A HN 0.173 nan 8.150 nan 0.000 0.448 382 V N -0.133 119.784 119.914 0.005 0.000 2.379 382 V HA -0.211 3.910 4.120 0.002 0.000 0.245 382 V C 2.395 178.466 176.094 -0.038 0.000 1.044 382 V CA 2.113 64.406 62.300 -0.011 0.000 1.036 382 V CB -0.596 31.255 31.823 0.047 0.000 0.664 382 V HN 0.525 nan 8.190 nan 0.000 0.453 383 K N 1.033 121.425 120.400 -0.014 0.000 2.002 383 K HA -0.157 4.164 4.320 0.002 0.000 0.209 383 K C 2.454 179.022 176.600 -0.053 0.000 1.048 383 K CA 1.905 58.174 56.287 -0.030 0.000 0.930 383 K CB -0.416 32.075 32.500 -0.017 0.000 0.714 383 K HN 0.624 nan 8.250 nan 0.000 0.438 384 S N 1.347 117.002 115.700 -0.075 0.000 2.368 384 S HA -0.093 4.378 4.470 0.002 0.000 0.224 384 S C 1.756 176.335 174.600 -0.035 0.000 1.029 384 S CA 0.973 59.128 58.200 -0.076 0.000 0.988 384 S CB -0.361 62.777 63.200 -0.104 0.000 0.838 384 S HN 0.211 nan 8.310 nan 0.000 0.462 385 N N 2.287 120.969 118.700 -0.031 0.000 2.244 385 N HA 0.068 4.808 4.740 0.002 0.000 0.183 385 N C 1.938 177.461 175.510 0.021 0.000 1.016 385 N CA 1.247 54.289 53.050 -0.012 0.000 0.866 385 N CB -0.590 37.879 38.487 -0.031 0.000 0.980 385 N HN 0.617 nan 8.380 nan 0.000 0.430 386 A N 1.269 124.089 122.820 0.001 0.000 1.873 386 A HA 0.033 4.354 4.320 0.002 0.000 0.215 386 A C 2.427 180.055 177.584 0.075 0.000 1.186 386 A CA 1.757 53.816 52.037 0.036 0.000 0.616 386 A CB -0.827 18.148 19.000 -0.042 0.000 0.823 386 A HN 0.291 nan 8.150 nan 0.000 0.442 387 A N 0.112 122.951 122.820 0.032 0.000 1.859 387 A HA 0.045 4.366 4.320 0.002 0.000 0.217 387 A C 2.573 180.190 177.584 0.055 0.000 1.198 387 A CA 2.767 54.823 52.037 0.032 0.000 0.629 387 A CB -1.369 17.636 19.000 0.009 0.000 0.830 387 A HN 1.233 nan 8.150 nan 0.000 0.446 388 A N -1.392 121.461 122.820 0.055 0.000 1.881 388 A HA -0.261 4.060 4.320 0.002 0.000 0.219 388 A C 2.197 179.865 177.584 0.141 0.000 1.215 388 A CA 2.199 54.278 52.037 0.071 0.000 0.648 388 A CB -1.158 17.873 19.000 0.051 0.000 0.832 388 A HN 0.828 nan 8.150 nan 0.000 0.455 389 Y N -0.234 120.079 120.300 0.021 0.000 2.165 389 Y HA -0.174 4.377 4.550 0.001 0.000 0.286 389 Y C 2.098 178.055 175.900 0.095 0.000 1.155 389 Y CA 1.598 59.734 58.100 0.059 0.000 1.164 389 Y CB -0.609 37.869 38.460 0.030 0.000 0.978 389 Y HN 0.231 nan 8.280 nan 0.000 0.513 390 L N 0.810 122.062 121.223 0.049 0.000 2.012 390 L HA -0.271 4.069 4.340 0.002 0.000 0.210 390 L C 2.600 179.446 176.870 -0.041 0.000 1.073 390 L CA 2.346 57.156 54.840 -0.050 0.000 0.748 390 L CB -1.326 40.734 42.059 0.001 0.000 0.891 390 L HN 0.458 nan 8.230 nan 0.000 0.431 391 Q N -1.518 118.295 119.800 0.020 0.000 2.030 391 Q HA -0.333 4.008 4.340 0.002 0.000 0.204 391 Q C 2.296 178.323 176.000 0.046 0.000 0.986 391 Q CA 2.159 57.983 55.803 0.036 0.000 0.843 391 Q CB -0.287 28.477 28.738 0.044 0.000 0.904 391 Q HN 0.742 nan 8.270 nan 0.000 0.420 392 H N 0.104 119.152 119.070 -0.038 0.000 2.319 392 H HA -0.140 4.417 4.556 0.001 0.000 0.299 392 H C 1.884 177.184 175.328 -0.047 0.000 1.092 392 H CA 2.171 58.200 56.048 -0.033 0.000 1.302 392 H CB -0.374 29.379 29.762 -0.016 0.000 1.373 392 H HN 0.290 nan 8.280 nan 0.000 0.497 393 L N -0.746 120.294 121.223 -0.306 0.000 2.127 393 L HA -0.225 4.116 4.340 0.002 0.000 0.211 393 L C 2.550 179.291 176.870 -0.214 0.000 1.089 393 L CA 1.182 55.807 54.840 -0.359 0.000 0.757 393 L CB -0.405 41.431 42.059 -0.372 0.000 0.899 393 L HN 0.505 nan 8.230 nan 0.000 0.434 394 C N -2.013 117.218 119.300 -0.116 0.000 2.485 394 C HA -0.076 4.385 4.460 0.002 0.000 0.278 394 C C 1.424 176.402 174.990 -0.020 0.000 1.356 394 C CA -0.937 58.048 59.018 -0.055 0.000 1.747 394 C CB -0.712 27.021 27.740 -0.011 0.000 2.001 394 C HN 0.375 nan 8.230 nan 0.000 0.501 395 Y N 2.829 123.055 120.300 -0.123 0.000 2.865 395 Y HA -0.004 4.547 4.550 0.001 0.000 0.338 395 Y C 1.115 176.967 175.900 -0.081 0.000 1.269 395 Y CA 0.352 58.399 58.100 -0.088 0.000 1.585 395 Y CB -0.050 38.350 38.460 -0.101 0.000 1.224 395 Y HN 0.297 nan 8.280 nan 0.000 0.554 396 R N 2.572 122.706 120.500 -0.610 0.000 3.627 396 R HA -0.294 4.047 4.340 0.002 0.000 0.281 396 R C -0.983 175.170 176.300 -0.245 0.000 1.140 396 R CA 0.964 56.765 56.100 -0.498 0.000 0.761 396 R CB -1.926 27.939 30.300 -0.724 0.000 1.181 396 R HN 0.705 nan 8.270 nan 0.000 0.472 397 N N 0.585 119.189 118.700 -0.160 0.000 2.675 397 N HA 0.094 4.835 4.740 0.002 0.000 0.254 397 N C 0.157 175.616 175.510 -0.085 0.000 1.224 397 N CA -0.392 52.589 53.050 -0.116 0.000 0.777 397 N CB 0.827 39.243 38.487 -0.118 0.000 1.256 397 N HN -0.084 nan 8.380 nan 0.000 0.531 398 D N 1.795 122.145 120.400 -0.082 0.000 2.144 398 D HA -0.162 4.479 4.640 0.002 0.000 0.199 398 D C 1.918 178.182 176.300 -0.060 0.000 0.984 398 D CA 1.385 55.341 54.000 -0.073 0.000 0.834 398 D CB 0.415 41.166 40.800 -0.082 0.000 0.955 398 D HN 0.690 nan 8.370 nan 0.000 0.465 399 K N 1.119 121.484 120.400 -0.058 0.000 1.985 399 K HA -0.106 4.214 4.320 0.002 0.000 0.210 399 K C 2.407 178.980 176.600 -0.046 0.000 1.047 399 K CA 1.392 57.651 56.287 -0.047 0.000 0.932 399 K CB -1.302 31.172 32.500 -0.044 0.000 0.716 399 K HN 0.073 nan 8.250 nan 0.000 0.439 400 V N 1.735 121.616 119.914 -0.054 0.000 2.324 400 V HA -0.358 3.763 4.120 0.002 0.000 0.250 400 V C 2.565 178.632 176.094 -0.046 0.000 1.060 400 V CA 2.550 64.816 62.300 -0.056 0.000 1.042 400 V CB -0.526 31.249 31.823 -0.079 0.000 0.650 400 V HN 0.599 nan 8.190 nan 0.000 0.450 401 K N -0.320 120.054 120.400 -0.044 0.000 2.009 401 K HA -0.175 4.146 4.320 0.002 0.000 0.210 401 K C 2.256 178.839 176.600 -0.029 0.000 1.049 401 K CA 2.000 58.268 56.287 -0.031 0.000 0.929 401 K CB -0.629 31.856 32.500 -0.026 0.000 0.714 401 K HN 0.434 nan 8.250 nan 0.000 0.440 402 T N 1.579 116.113 114.554 -0.033 0.000 2.759 402 T HA -0.150 4.201 4.350 0.002 0.000 0.269 402 T C 1.237 175.922 174.700 -0.024 0.000 1.042 402 T CA 1.665 63.747 62.100 -0.029 0.000 1.140 402 T CB -0.322 68.527 68.868 -0.032 0.000 0.864 402 T HN 0.192 nan 8.240 nan 0.000 0.455 403 D N 0.710 121.095 120.400 -0.025 0.000 2.097 403 D HA -0.061 4.580 4.640 0.002 0.000 0.195 403 D C 2.281 178.572 176.300 -0.015 0.000 0.989 403 D CA 0.680 54.668 54.000 -0.020 0.000 0.827 403 D CB -0.659 40.127 40.800 -0.022 0.000 0.966 403 D HN 0.185 nan 8.370 nan 0.000 0.456 404 V N 1.000 120.903 119.914 -0.018 0.000 2.380 404 V HA -0.276 3.845 4.120 0.002 0.000 0.251 404 V C 2.522 178.612 176.094 -0.008 0.000 1.063 404 V CA 1.933 64.225 62.300 -0.013 0.000 1.055 404 V CB -0.480 31.335 31.823 -0.014 0.000 0.657 404 V HN 0.168 nan 8.190 nan 0.000 0.455 405 R N 0.420 120.914 120.500 -0.011 0.000 2.062 405 R HA -0.181 4.160 4.340 0.002 0.000 0.231 405 R C 2.368 178.664 176.300 -0.007 0.000 1.136 405 R CA 1.776 57.870 56.100 -0.010 0.000 0.948 405 R CB -0.216 30.075 30.300 -0.015 0.000 0.845 405 R HN 0.395 nan 8.270 nan 0.000 0.430 406 K N 0.336 120.731 120.400 -0.008 0.000 2.209 406 K HA -0.064 4.257 4.320 0.002 0.000 0.204 406 K C 1.750 178.349 176.600 -0.000 0.000 1.048 406 K CA 1.060 57.343 56.287 -0.005 0.000 0.940 406 K CB -0.014 32.482 32.500 -0.007 0.000 0.729 406 K HN 0.236 nan 8.250 nan 0.000 0.451 407 L N 0.394 121.617 121.223 0.000 0.000 2.610 407 L HA -0.067 4.274 4.340 0.002 0.000 0.232 407 L C 0.231 177.107 176.870 0.009 0.000 1.149 407 L CA 0.109 54.952 54.840 0.006 0.000 0.872 407 L CB -0.079 41.984 42.059 0.006 0.000 0.992 407 L HN -0.030 nan 8.230 nan 0.000 0.447 408 K N -0.960 119.444 120.400 0.007 0.000 3.230 408 K HA -0.178 4.143 4.320 0.002 0.000 0.285 408 K C 1.209 177.817 176.600 0.013 0.000 1.196 408 K CA 0.585 56.878 56.287 0.010 0.000 0.838 408 K CB -2.695 29.813 32.500 0.013 0.000 1.262 408 K HN 0.712 nan 8.250 nan 0.000 0.492 409 G N -0.442 108.365 108.800 0.011 0.000 2.572 409 G HA2 0.019 3.980 3.960 0.002 0.000 0.216 409 G HA3 0.019 3.980 3.960 0.002 0.000 0.216 409 G C 1.256 176.164 174.900 0.015 0.000 1.133 409 G CA 0.751 45.859 45.100 0.014 0.000 0.791 409 G HN 0.586 nan 8.290 nan 0.000 0.538 410 I N 1.061 121.637 120.570 0.010 0.000 2.286 410 I HA -0.046 4.125 4.170 0.002 0.000 0.245 410 I C -0.275 175.850 176.117 0.014 0.000 1.104 410 I CA 0.672 61.978 61.300 0.010 0.000 1.397 410 I CB -0.465 37.536 38.000 0.002 0.000 1.072 410 I HN 0.077 nan 8.210 nan 0.000 0.417 411 P HA -0.107 nan 4.420 nan 0.000 0.218 411 P C 1.849 179.164 177.300 0.026 0.000 1.149 411 P CA 1.085 64.195 63.100 0.016 0.000 0.817 411 P CB 0.049 31.758 31.700 0.014 0.000 0.785 412 V N -0.556 119.376 119.914 0.030 0.000 2.270 412 V HA -0.217 3.904 4.120 0.002 0.000 0.245 412 V C 2.445 178.566 176.094 0.044 0.000 1.043 412 V CA 1.588 63.912 62.300 0.040 0.000 1.014 412 V CB -1.326 30.522 31.823 0.041 0.000 0.645 412 V HN 0.039 nan 8.190 nan 0.000 0.447 413 L N -0.250 120.995 121.223 0.037 0.000 1.990 413 L HA -0.200 4.141 4.340 0.002 0.000 0.213 413 L C 2.551 179.448 176.870 0.046 0.000 1.072 413 L CA 1.473 56.337 54.840 0.040 0.000 0.755 413 L CB -0.828 41.250 42.059 0.032 0.000 0.889 413 L HN 0.175 nan 8.230 nan 0.000 0.432 414 V N 0.411 120.347 119.914 0.036 0.000 2.250 414 V HA -0.337 3.784 4.120 0.002 0.000 0.250 414 V C 2.644 178.764 176.094 0.043 0.000 1.060 414 V CA 2.265 64.584 62.300 0.033 0.000 1.030 414 V CB -1.526 30.308 31.823 0.018 0.000 0.643 414 V HN 0.642 nan 8.190 nan 0.000 0.445 415 G N -0.357 108.470 108.800 0.045 0.000 2.513 415 G HA2 -0.282 3.679 3.960 0.002 0.000 0.219 415 G HA3 -0.282 3.679 3.960 0.002 0.000 0.219 415 G C 1.513 176.464 174.900 0.085 0.000 1.160 415 G CA 1.249 46.382 45.100 0.056 0.000 0.767 415 G HN 0.508 nan 8.290 nan 0.000 0.571 416 L N 0.189 121.470 121.223 0.098 0.000 2.450 416 L HA 0.043 4.384 4.340 0.002 0.000 0.224 416 L C 2.630 179.599 176.870 0.164 0.000 1.149 416 L CA 0.027 54.951 54.840 0.140 0.000 0.816 416 L CB -0.262 41.856 42.059 0.098 0.000 0.932 416 L HN 0.223 nan 8.230 nan 0.000 0.449 417 L N -0.631 120.662 121.223 0.118 0.000 2.265 417 L HA -0.191 4.150 4.340 0.002 0.000 0.215 417 L C 1.554 178.484 176.870 0.099 0.000 1.117 417 L CA 0.854 55.761 54.840 0.112 0.000 0.782 417 L CB -0.364 41.732 42.059 0.062 0.000 0.914 417 L HN 0.292 nan 8.230 nan 0.000 0.441 418 D N -2.220 118.244 120.400 0.105 0.000 2.339 418 D HA -0.042 4.599 4.640 0.002 0.000 0.217 418 D C 0.757 177.138 176.300 0.136 0.000 1.050 418 D CA 0.223 54.271 54.000 0.080 0.000 0.856 418 D CB 0.066 40.893 40.800 0.045 0.000 0.922 418 D HN 0.236 nan 8.370 nan 0.000 0.518 419 H N 1.626 120.767 119.070 0.118 0.000 2.848 419 H HA 0.025 4.582 4.556 0.002 0.000 0.341 419 H C -1.558 173.901 175.328 0.218 0.000 1.060 419 H CA -1.061 55.066 56.048 0.133 0.000 1.444 419 H CB 1.803 31.634 29.762 0.114 0.000 1.446 419 H HN -0.159 nan 8.280 nan 0.000 0.583 420 P HA -0.061 nan 4.420 nan 0.000 0.217 420 P C -0.118 177.409 177.300 0.379 0.000 1.150 420 P CA 1.581 64.824 63.100 0.237 0.000 0.832 420 P CB 0.159 31.897 31.700 0.064 0.000 0.787 421 K N 1.302 121.989 120.400 0.478 0.000 2.297 421 K HA 0.143 4.464 4.320 0.002 0.000 0.286 421 K C 1.052 177.496 176.600 -0.260 0.000 1.053 421 K CA -0.296 56.077 56.287 0.143 0.000 0.940 421 K CB -0.384 32.181 32.500 0.107 0.000 1.019 421 K HN 0.054 nan 8.250 nan 0.000 0.475 422 K N 1.164 121.333 120.400 -0.386 0.000 2.103 422 K HA -0.201 4.120 4.320 0.002 0.000 0.207 422 K C 1.463 177.699 176.600 -0.607 0.000 1.048 422 K CA 2.181 57.925 56.287 -0.905 0.000 0.930 422 K CB 0.067 32.446 32.500 -0.201 0.000 0.716 422 K HN 0.799 nan 8.250 nan 0.000 0.444 423 E N 0.131 120.144 120.200 -0.312 0.000 2.118 423 E HA -0.179 4.172 4.350 0.002 0.000 0.195 423 E C 2.003 178.464 176.600 -0.232 0.000 0.992 423 E CA 1.455 57.732 56.400 -0.205 0.000 0.804 423 E CB 0.015 29.633 29.700 -0.136 0.000 0.741 423 E HN 0.149 nan 8.360 nan 0.000 0.458 424 V N 2.124 121.843 119.914 -0.324 0.000 2.302 424 V HA -0.228 3.893 4.120 0.002 0.000 0.243 424 V C 2.437 178.435 176.094 -0.159 0.000 1.036 424 V CA 2.069 64.189 62.300 -0.300 0.000 1.020 424 V CB -0.844 30.604 31.823 -0.626 0.000 0.657 424 V HN 0.449 nan 8.190 nan 0.000 0.453 425 H N -0.262 118.793 119.070 -0.026 0.000 2.326 425 H HA -0.131 4.426 4.556 0.002 0.000 0.301 425 H C 2.349 177.687 175.328 0.018 0.000 1.081 425 H CA 1.777 57.840 56.048 0.025 0.000 1.334 425 H CB -0.600 29.201 29.762 0.064 0.000 1.385 425 H HN 0.349 nan 8.280 nan 0.000 0.504 426 L N 2.408 123.670 121.223 0.064 0.000 2.081 426 L HA -0.069 4.272 4.340 0.002 0.000 0.212 426 L C 2.580 179.468 176.870 0.029 0.000 1.080 426 L CA 2.059 56.947 54.840 0.080 0.000 0.754 426 L CB -1.152 40.913 42.059 0.009 0.000 0.893 426 L HN 0.441 nan 8.230 nan 0.000 0.433 427 G N -1.191 107.598 108.800 -0.018 0.000 2.434 427 G HA2 -0.224 3.737 3.960 0.002 0.000 0.214 427 G HA3 -0.224 3.737 3.960 0.002 0.000 0.214 427 G C 1.633 176.544 174.900 0.018 0.000 1.202 427 G CA 1.111 46.206 45.100 -0.009 0.000 0.788 427 G HN 0.670 nan 8.290 nan 0.000 0.539 428 A N -0.038 122.798 122.820 0.026 0.000 1.903 428 A HA -0.246 4.075 4.320 0.002 0.000 0.219 428 A C 2.627 180.243 177.584 0.053 0.000 1.191 428 A CA 2.210 54.273 52.037 0.043 0.000 0.638 428 A CB -1.372 17.665 19.000 0.061 0.000 0.823 428 A HN 0.587 nan 8.150 nan 0.000 0.451 429 C N -0.775 118.567 119.300 0.070 0.000 2.425 429 C HA 0.049 4.510 4.460 0.002 0.000 0.277 429 C C 2.916 177.939 174.990 0.054 0.000 1.280 429 C CA 1.133 60.193 59.018 0.070 0.000 1.744 429 C CB -1.675 26.118 27.740 0.089 0.000 1.989 429 C HN 0.643 nan 8.230 nan 0.000 0.491 430 G N -0.279 108.548 108.800 0.044 0.000 2.422 430 G HA2 0.049 4.010 3.960 0.002 0.000 0.218 430 G HA3 0.049 4.010 3.960 0.002 0.000 0.218 430 G C 1.912 176.833 174.900 0.035 0.000 1.140 430 G CA 1.008 46.128 45.100 0.032 0.000 0.775 430 G HN 0.716 nan 8.290 nan 0.000 0.545 431 A N 0.810 123.652 122.820 0.036 0.000 1.855 431 A HA 0.105 4.426 4.320 0.002 0.000 0.215 431 A C 2.409 180.017 177.584 0.039 0.000 1.191 431 A CA 1.206 53.264 52.037 0.035 0.000 0.613 431 A CB -0.504 18.513 19.000 0.029 0.000 0.829 431 A HN 0.323 nan 8.150 nan 0.000 0.442 432 L N -0.365 120.883 121.223 0.041 0.000 2.042 432 L HA -0.250 4.090 4.340 0.002 0.000 0.210 432 L C 2.662 179.564 176.870 0.053 0.000 1.076 432 L CA 1.943 56.808 54.840 0.043 0.000 0.749 432 L CB -0.481 41.604 42.059 0.043 0.000 0.893 432 L HN 0.458 nan 8.230 nan 0.000 0.432 433 K N 0.369 120.802 120.400 0.055 0.000 2.034 433 K HA -0.259 4.062 4.320 0.002 0.000 0.214 433 K C 1.917 178.562 176.600 0.075 0.000 1.051 433 K CA 2.238 58.561 56.287 0.059 0.000 0.931 433 K CB -0.119 32.406 32.500 0.042 0.000 0.715 433 K HN 0.285 nan 8.250 nan 0.000 0.446 434 N N 0.820 119.564 118.700 0.074 0.000 2.120 434 N HA -0.116 4.625 4.740 0.002 0.000 0.188 434 N C 1.803 177.382 175.510 0.115 0.000 1.024 434 N CA 1.163 54.278 53.050 0.108 0.000 0.852 434 N CB -0.206 38.342 38.487 0.103 0.000 1.003 434 N HN 0.264 nan 8.380 nan 0.000 0.424 435 I N 0.297 120.910 120.570 0.071 0.000 2.614 435 I HA -0.161 4.010 4.170 0.002 0.000 0.258 435 I C 1.579 177.727 176.117 0.051 0.000 1.189 435 I CA 0.806 62.134 61.300 0.046 0.000 1.462 435 I CB -0.206 37.809 38.000 0.024 0.000 1.092 435 I HN 0.149 nan 8.210 nan 0.000 0.442 436 S N -0.286 115.462 115.700 0.080 0.000 2.575 436 S HA 0.066 4.537 4.470 0.002 0.000 0.215 436 S C 0.235 174.911 174.600 0.127 0.000 0.966 436 S CA -0.457 57.789 58.200 0.077 0.000 0.911 436 S CB -0.298 62.951 63.200 0.081 0.000 0.780 436 S HN 0.271 nan 8.310 nan 0.000 0.514 437 F N 1.314 121.245 119.950 -0.030 0.000 2.495 437 F HA 0.715 5.243 4.527 0.001 0.000 0.327 437 F C 0.275 176.042 175.800 -0.054 0.000 1.103 437 F CA 0.727 58.697 58.000 -0.050 0.000 0.949 437 F CB 1.381 40.347 39.000 -0.056 0.000 1.142 437 F HN 0.395 nan 8.300 nan 0.000 0.457 438 G N 2.627 110.920 108.800 -0.845 0.000 2.354 438 G HA2 0.313 4.274 3.960 0.002 0.000 0.582 438 G HA3 0.313 4.274 3.960 0.002 0.000 0.582 438 G C -0.013 174.672 174.900 -0.359 0.000 1.316 438 G CA -0.210 44.507 45.100 -0.639 0.000 0.995 438 G HN 1.062 nan 8.290 nan 0.000 0.573 439 R N -0.478 119.866 120.500 -0.261 0.000 2.115 439 R HA 0.132 4.473 4.340 0.002 0.000 0.230 439 R C 1.388 177.625 176.300 -0.106 0.000 1.111 439 R CA 2.309 58.310 56.100 -0.165 0.000 0.976 439 R CB -0.722 29.500 30.300 -0.131 0.000 0.870 439 R HN 0.989 nan 8.270 nan 0.000 0.445 440 D N 0.850 121.192 120.400 -0.097 0.000 2.455 440 D HA 0.016 4.657 4.640 0.002 0.000 0.234 440 D C 0.512 176.787 176.300 -0.042 0.000 1.224 440 D CA -0.138 53.827 54.000 -0.060 0.000 0.999 440 D CB 0.751 41.518 40.800 -0.055 0.000 1.072 440 D HN 0.237 nan 8.370 nan 0.000 0.514 441 Q N 1.781 121.575 119.800 -0.010 0.000 2.364 441 Q HA -0.111 4.230 4.340 0.002 0.000 0.209 441 Q C 0.831 176.817 176.000 -0.024 0.000 0.977 441 Q CA 0.744 56.571 55.803 0.040 0.000 0.885 441 Q CB 0.142 28.983 28.738 0.172 0.000 0.941 441 Q HN 0.572 nan 8.270 nan 0.000 0.464 442 D N 0.270 120.653 120.400 -0.028 0.000 2.178 442 D HA -0.087 4.554 4.640 0.002 0.000 0.202 442 D C 1.302 177.564 176.300 -0.062 0.000 0.974 442 D CA 0.430 54.401 54.000 -0.049 0.000 0.841 442 D CB -0.008 40.775 40.800 -0.027 0.000 0.953 442 D HN 0.220 nan 8.370 nan 0.000 0.478 443 N N 1.017 119.687 118.700 -0.051 0.000 2.149 443 N HA -0.130 4.610 4.740 0.002 0.000 0.188 443 N C 1.630 177.106 175.510 -0.056 0.000 1.019 443 N CA 0.780 53.803 53.050 -0.044 0.000 0.857 443 N CB -0.060 38.407 38.487 -0.033 0.000 0.997 443 N HN 0.318 nan 8.380 nan 0.000 0.426 444 K N 0.517 120.867 120.400 -0.083 0.000 2.001 444 K HA 0.029 4.350 4.320 0.002 0.000 0.208 444 K C 1.945 178.447 176.600 -0.163 0.000 1.048 444 K CA 0.618 56.841 56.287 -0.107 0.000 0.932 444 K CB -0.077 32.351 32.500 -0.121 0.000 0.715 444 K HN 0.035 nan 8.250 nan 0.000 0.437 445 I N 1.688 122.102 120.570 -0.260 0.000 2.185 445 I HA -0.316 3.855 4.170 0.002 0.000 0.246 445 I C 2.492 178.545 176.117 -0.105 0.000 1.088 445 I CA 1.613 62.783 61.300 -0.216 0.000 1.347 445 I CB -1.466 36.426 38.000 -0.180 0.000 1.041 445 I HN 0.163 nan 8.210 nan 0.000 0.415 446 A N 0.877 123.650 122.820 -0.077 0.000 1.902 446 A HA -0.157 4.163 4.320 0.002 0.000 0.217 446 A C 2.400 179.963 177.584 -0.035 0.000 1.181 446 A CA 1.352 53.362 52.037 -0.045 0.000 0.623 446 A CB -0.707 18.273 19.000 -0.032 0.000 0.818 446 A HN 0.382 nan 8.150 nan 0.000 0.443 447 I N -0.266 120.283 120.570 -0.035 0.000 2.163 447 I HA -0.307 3.864 4.170 0.002 0.000 0.243 447 I C 2.550 178.652 176.117 -0.025 0.000 1.085 447 I CA 2.018 63.306 61.300 -0.020 0.000 1.347 447 I CB -0.298 37.697 38.000 -0.008 0.000 1.044 447 I HN 0.463 nan 8.210 nan 0.000 0.408 448 K N 1.342 121.720 120.400 -0.038 0.000 2.032 448 K HA -0.232 4.089 4.320 0.002 0.000 0.209 448 K C 1.720 178.302 176.600 -0.031 0.000 1.048 448 K CA 2.140 58.407 56.287 -0.033 0.000 0.927 448 K CB -0.164 32.312 32.500 -0.040 0.000 0.712 448 K HN 0.152 nan 8.250 nan 0.000 0.441 449 N N -0.113 118.568 118.700 -0.031 0.000 2.573 449 N HA -0.057 4.684 4.740 0.002 0.000 0.187 449 N C 0.134 175.634 175.510 -0.018 0.000 1.107 449 N CA 1.054 54.091 53.050 -0.022 0.000 0.918 449 N CB -0.050 38.425 38.487 -0.022 0.000 0.966 449 N HN 0.482 nan 8.380 nan 0.000 0.448 450 C N -1.242 118.046 119.300 -0.020 0.000 2.624 450 C HA 0.406 4.867 4.460 0.002 0.000 0.263 450 C C -0.331 174.644 174.990 -0.024 0.000 1.587 450 C CA -1.280 57.729 59.018 -0.016 0.000 1.718 450 C CB -0.921 26.814 27.740 -0.007 0.000 3.050 450 C HN 0.156 nan 8.230 nan 0.000 0.517 451 D N 0.975 121.351 120.400 -0.041 0.000 2.751 451 D HA -0.160 4.481 4.640 0.002 0.000 0.233 451 D C 1.425 177.689 176.300 -0.060 0.000 1.149 451 D CA 1.348 55.305 54.000 -0.071 0.000 0.682 451 D CB -1.294 39.465 40.800 -0.069 0.000 1.068 451 D HN 0.791 nan 8.370 nan 0.000 0.429 452 G N -0.168 108.609 108.800 -0.038 0.000 2.440 452 G HA2 -0.181 3.780 3.960 0.002 0.000 0.218 452 G HA3 -0.181 3.780 3.960 0.002 0.000 0.218 452 G C 1.747 176.631 174.900 -0.026 0.000 1.154 452 G CA 0.993 46.082 45.100 -0.019 0.000 0.767 452 G HN 0.413 nan 8.290 nan 0.000 0.552 453 V N 1.745 121.631 119.914 -0.046 0.000 2.358 453 V HA -0.076 4.045 4.120 0.002 0.000 0.246 453 V C 0.264 176.321 176.094 -0.063 0.000 1.047 453 V CA 1.975 64.256 62.300 -0.031 0.000 1.035 453 V CB -0.897 30.924 31.823 -0.003 0.000 0.658 453 V HN 0.282 nan 8.190 nan 0.000 0.452 454 P HA -0.091 nan 4.420 nan 0.000 0.216 454 P C 1.747 179.020 177.300 -0.046 0.000 1.153 454 P CA 1.844 64.854 63.100 -0.149 0.000 0.844 454 P CB -0.119 31.423 31.700 -0.264 0.000 0.787 455 A N -0.293 122.502 122.820 -0.042 0.000 1.865 455 A HA -0.194 4.127 4.320 0.002 0.000 0.217 455 A C 2.215 179.802 177.584 0.004 0.000 1.191 455 A CA 1.599 53.630 52.037 -0.011 0.000 0.623 455 A CB -1.748 17.249 19.000 -0.004 0.000 0.826 455 A HN 0.089 nan 8.150 nan 0.000 0.444 456 L N -0.598 120.633 121.223 0.012 0.000 2.043 456 L HA -0.201 4.139 4.340 0.002 0.000 0.212 456 L C 2.524 179.414 176.870 0.034 0.000 1.075 456 L CA 1.272 56.129 54.840 0.029 0.000 0.752 456 L CB -0.570 41.514 42.059 0.042 0.000 0.891 456 L HN 0.263 nan 8.230 nan 0.000 0.432 457 V N -0.490 119.446 119.914 0.037 0.000 2.427 457 V HA -0.261 3.860 4.120 0.002 0.000 0.248 457 V C 2.656 178.773 176.094 0.038 0.000 1.051 457 V CA 1.607 63.938 62.300 0.052 0.000 1.048 457 V CB -0.545 31.325 31.823 0.079 0.000 0.666 457 V HN 0.402 nan 8.190 nan 0.000 0.456 458 R N -0.582 119.932 120.500 0.023 0.000 2.081 458 R HA -0.169 4.171 4.340 0.002 0.000 0.235 458 R C 2.239 178.535 176.300 -0.007 0.000 1.131 458 R CA 1.688 57.795 56.100 0.012 0.000 0.960 458 R CB -0.305 29.998 30.300 0.005 0.000 0.856 458 R HN 0.416 nan 8.270 nan 0.000 0.436 459 L N 0.762 121.973 121.223 -0.021 0.000 2.027 459 L HA -0.111 4.230 4.340 0.002 0.000 0.206 459 L C 2.038 178.891 176.870 -0.028 0.000 1.074 459 L CA 1.422 56.223 54.840 -0.065 0.000 0.745 459 L CB -0.755 41.256 42.059 -0.079 0.000 0.898 459 L HN 0.228 nan 8.230 nan 0.000 0.433 460 L N -0.091 121.141 121.223 0.016 0.000 2.021 460 L HA -0.245 4.096 4.340 0.002 0.000 0.215 460 L C 2.629 179.525 176.870 0.042 0.000 1.074 460 L CA 1.800 56.668 54.840 0.047 0.000 0.760 460 L CB -0.799 41.298 42.059 0.064 0.000 0.889 460 L HN 0.265 nan 8.230 nan 0.000 0.433 461 R N 0.392 120.910 120.500 0.030 0.000 2.170 461 R HA -0.181 4.160 4.340 0.002 0.000 0.242 461 R C 1.887 178.199 176.300 0.019 0.000 1.145 461 R CA 1.772 57.888 56.100 0.026 0.000 0.984 461 R CB -0.462 29.852 30.300 0.023 0.000 0.869 461 R HN 0.680 nan 8.270 nan 0.000 0.455 462 K N -1.060 119.344 120.400 0.007 0.000 2.374 462 K HA 0.310 4.631 4.320 0.002 0.000 0.202 462 K C 0.469 177.080 176.600 0.018 0.000 1.040 462 K CA 0.069 56.359 56.287 0.004 0.000 1.085 462 K CB 0.575 33.064 32.500 -0.018 0.000 0.873 462 K HN -0.089 nan 8.250 nan 0.000 0.539 463 A N 1.875 124.713 122.820 0.031 0.000 2.547 463 A HA 0.103 4.424 4.320 0.002 0.000 0.233 463 A C 0.593 178.246 177.584 0.115 0.000 1.067 463 A CA -0.132 51.952 52.037 0.078 0.000 0.763 463 A CB 0.266 19.332 19.000 0.109 0.000 1.007 463 A HN 0.385 nan 8.150 nan 0.000 0.506 464 R N -0.078 120.508 120.500 0.144 0.000 2.507 464 R HA 0.127 4.468 4.340 0.002 0.000 0.230 464 R C -0.833 175.605 176.300 0.229 0.000 0.897 464 R CA 0.060 56.257 56.100 0.162 0.000 1.006 464 R CB 0.403 30.776 30.300 0.121 0.000 1.341 464 R HN 0.809 nan 8.270 nan 0.000 0.604 465 D N 0.722 121.242 120.400 0.200 0.000 2.272 465 D HA 0.139 4.780 4.640 0.002 0.000 0.247 465 D C 0.860 177.224 176.300 0.108 0.000 0.990 465 D CA -0.485 53.612 54.000 0.161 0.000 0.931 465 D CB 1.972 42.816 40.800 0.072 0.000 1.195 465 D HN -0.206 nan 8.370 nan 0.000 0.477 466 M N 1.216 120.702 119.600 -0.190 0.000 2.086 466 M HA -0.203 4.278 4.480 0.002 0.000 0.261 466 M C 1.514 177.658 176.300 -0.259 0.000 1.067 466 M CA 1.779 56.700 55.300 -0.632 0.000 1.116 466 M CB -0.043 31.860 32.600 -1.162 0.000 1.348 466 M HN 0.382 nan 8.290 nan 0.000 0.407 467 D N 0.680 120.979 120.400 -0.168 0.000 2.106 467 D HA -0.264 4.377 4.640 0.002 0.000 0.191 467 D C 1.913 178.199 176.300 -0.024 0.000 0.997 467 D CA 1.784 55.727 54.000 -0.096 0.000 0.834 467 D CB -1.168 39.590 40.800 -0.070 0.000 0.956 467 D HN 0.444 nan 8.370 nan 0.000 0.448 468 L N 0.989 122.228 121.223 0.028 0.000 2.012 468 L HA -0.128 4.213 4.340 0.002 0.000 0.210 468 L C 2.377 179.297 176.870 0.084 0.000 1.073 468 L CA 2.338 57.224 54.840 0.077 0.000 0.748 468 L CB -1.163 40.971 42.059 0.125 0.000 0.891 468 L HN 0.089 nan 8.230 nan 0.000 0.431 469 T N -0.728 113.890 114.554 0.108 0.000 2.684 469 T HA -0.203 4.148 4.350 0.002 0.000 0.267 469 T C 1.766 176.531 174.700 0.108 0.000 1.036 469 T CA 1.371 63.564 62.100 0.156 0.000 1.148 469 T CB -0.332 68.724 68.868 0.313 0.000 0.863 469 T HN 0.340 nan 8.240 nan 0.000 0.436 470 E N 0.647 120.870 120.200 0.038 0.000 2.086 470 E HA -0.146 4.204 4.350 0.002 0.000 0.205 470 E C 2.394 179.026 176.600 0.053 0.000 1.027 470 E CA 1.185 57.597 56.400 0.020 0.000 0.830 470 E CB -0.533 29.141 29.700 -0.044 0.000 0.751 470 E HN 0.343 nan 8.360 nan 0.000 0.456 471 V N 1.304 121.246 119.914 0.047 0.000 2.307 471 V HA -0.230 3.891 4.120 0.002 0.000 0.245 471 V C 2.537 178.678 176.094 0.078 0.000 1.045 471 V CA 1.464 63.797 62.300 0.054 0.000 1.024 471 V CB -0.451 31.399 31.823 0.045 0.000 0.651 471 V HN 0.216 nan 8.190 nan 0.000 0.449 472 I N 1.317 121.938 120.570 0.086 0.000 2.091 472 I HA -0.302 3.869 4.170 0.002 0.000 0.239 472 I C 2.831 179.014 176.117 0.110 0.000 1.061 472 I CA 2.343 63.698 61.300 0.092 0.000 1.317 472 I CB -1.087 36.966 38.000 0.090 0.000 1.031 472 I HN 0.521 nan 8.210 nan 0.000 0.401 473 T N -1.015 113.611 114.554 0.120 0.000 2.788 473 T HA -0.100 4.251 4.350 0.002 0.000 0.268 473 T C 1.978 176.796 174.700 0.197 0.000 1.044 473 T CA 1.196 63.377 62.100 0.136 0.000 1.139 473 T CB -1.219 67.722 68.868 0.121 0.000 0.867 473 T HN 0.466 nan 8.240 nan 0.000 0.454 474 G N 1.213 110.129 108.800 0.194 0.000 2.418 474 G HA2 -0.158 3.803 3.960 0.002 0.000 0.217 474 G HA3 -0.158 3.803 3.960 0.002 0.000 0.217 474 G C 1.708 176.729 174.900 0.202 0.000 1.158 474 G CA 1.326 46.569 45.100 0.239 0.000 0.771 474 G HN 0.539 nan 8.290 nan 0.000 0.545 475 T N 1.312 115.953 114.554 0.145 0.000 2.777 475 T HA 0.002 4.353 4.350 0.002 0.000 0.266 475 T C 2.425 177.216 174.700 0.151 0.000 1.040 475 T CA 0.754 62.927 62.100 0.123 0.000 1.141 475 T CB -0.183 68.741 68.868 0.093 0.000 0.868 475 T HN 0.135 nan 8.240 nan 0.000 0.444 476 L N -0.514 120.807 121.223 0.164 0.000 2.012 476 L HA -0.117 4.223 4.340 0.002 0.000 0.210 476 L C 2.543 179.567 176.870 0.255 0.000 1.073 476 L CA 1.383 56.323 54.840 0.167 0.000 0.748 476 L CB -0.481 41.659 42.059 0.135 0.000 0.891 476 L HN 0.389 nan 8.230 nan 0.000 0.431 477 W N 1.623 122.958 121.300 0.059 0.000 2.318 477 W HA -0.237 4.424 4.660 0.002 0.000 0.313 477 W C 2.500 179.065 176.519 0.078 0.000 1.221 477 W CA 1.665 59.047 57.345 0.062 0.000 1.266 477 W CB -0.770 28.723 29.460 0.055 0.000 1.150 477 W HN 0.201 nan 8.180 nan 0.000 0.496 478 N N 0.224 119.042 118.700 0.197 0.000 2.069 478 N HA -0.186 4.555 4.740 0.002 0.000 0.191 478 N C 1.986 177.568 175.510 0.121 0.000 1.031 478 N CA 2.112 55.216 53.050 0.090 0.000 0.852 478 N CB -1.094 37.462 38.487 0.114 0.000 1.018 478 N HN 0.232 nan 8.380 nan 0.000 0.423 479 L N 0.787 122.091 121.223 0.136 0.000 2.141 479 L HA -0.105 4.236 4.340 0.002 0.000 0.209 479 L C 2.153 179.110 176.870 0.144 0.000 1.094 479 L CA 1.058 55.965 54.840 0.112 0.000 0.763 479 L CB -0.428 41.686 42.059 0.090 0.000 0.908 479 L HN 0.236 nan 8.230 nan 0.000 0.437 480 S N -1.316 114.493 115.700 0.182 0.000 2.515 480 S HA -0.107 4.364 4.470 0.002 0.000 0.231 480 S C 1.997 176.701 174.600 0.174 0.000 0.987 480 S CA 0.678 58.988 58.200 0.182 0.000 0.936 480 S CB -0.410 62.917 63.200 0.211 0.000 0.766 480 S HN 0.506 nan 8.310 nan 0.000 0.528 481 S N 0.112 115.910 115.700 0.163 0.000 2.547 481 S HA -0.045 4.426 4.470 0.002 0.000 0.235 481 S C 0.413 175.069 174.600 0.094 0.000 0.980 481 S CA 0.171 58.438 58.200 0.113 0.000 0.941 481 S CB -0.765 62.471 63.200 0.060 0.000 0.763 481 S HN 0.826 nan 8.310 nan 0.000 0.532 482 H N 0.703 119.793 119.070 0.034 0.000 2.551 482 H HA 0.359 4.916 4.556 0.001 0.000 0.321 482 H C 0.470 175.811 175.328 0.021 0.000 1.028 482 H CA -0.572 55.486 56.048 0.017 0.000 1.215 482 H CB 0.757 30.526 29.762 0.011 0.000 1.414 482 H HN -0.048 nan 8.280 nan 0.000 0.480 483 D N 2.533 122.832 120.400 -0.169 0.000 2.133 483 D HA -0.185 4.456 4.640 0.002 0.000 0.192 483 D C 1.473 177.855 176.300 0.137 0.000 1.001 483 D CA 1.784 55.770 54.000 -0.024 0.000 0.844 483 D CB 0.154 40.894 40.800 -0.100 0.000 0.944 483 D HN 0.563 nan 8.370 nan 0.000 0.447 484 S N 0.233 116.133 115.700 0.333 0.000 2.462 484 S HA -0.107 4.364 4.470 0.002 0.000 0.243 484 S C 1.919 176.627 174.600 0.181 0.000 1.003 484 S CA 0.532 58.893 58.200 0.269 0.000 0.970 484 S CB -0.030 63.339 63.200 0.281 0.000 0.762 484 S HN 0.360 nan 8.310 nan 0.000 0.510 485 I N -0.072 120.626 120.570 0.212 0.000 4.057 485 I HA 0.080 4.251 4.170 0.002 0.000 0.334 485 I C 1.731 177.911 176.117 0.105 0.000 1.308 485 I CA 0.048 61.418 61.300 0.116 0.000 1.125 485 I CB 0.026 38.075 38.000 0.082 0.000 1.034 485 I HN 0.122 nan 8.210 nan 0.000 0.401 486 K N 1.015 121.477 120.400 0.104 0.000 1.984 486 K HA -0.074 4.247 4.320 0.002 0.000 0.209 486 K C 2.015 178.651 176.600 0.060 0.000 1.046 486 K CA 1.183 57.516 56.287 0.077 0.000 0.934 486 K CB -0.192 32.344 32.500 0.060 0.000 0.717 486 K HN 0.140 nan 8.250 nan 0.000 0.438 487 M N 1.431 121.063 119.600 0.053 0.000 2.202 487 M HA -0.159 4.322 4.480 0.002 0.000 0.262 487 M C 2.060 178.392 176.300 0.052 0.000 1.063 487 M CA 1.479 56.802 55.300 0.038 0.000 1.097 487 M CB -0.821 31.797 32.600 0.031 0.000 1.382 487 M HN 0.139 nan 8.290 nan 0.000 0.413 488 E N 0.712 120.963 120.200 0.086 0.000 2.038 488 E HA -0.146 4.205 4.350 0.002 0.000 0.195 488 E C 1.868 178.570 176.600 0.169 0.000 1.000 488 E CA 1.569 58.058 56.400 0.148 0.000 0.803 488 E CB -0.325 29.451 29.700 0.127 0.000 0.750 488 E HN 0.539 nan 8.360 nan 0.000 0.448 489 I N -0.380 120.257 120.570 0.112 0.000 2.286 489 I HA -0.246 3.925 4.170 0.002 0.000 0.248 489 I C 2.217 178.366 176.117 0.052 0.000 1.115 489 I CA 0.664 62.022 61.300 0.097 0.000 1.392 489 I CB -0.156 37.892 38.000 0.081 0.000 1.065 489 I HN 0.057 nan 8.210 nan 0.000 0.418 490 V N 0.698 120.625 119.914 0.022 0.000 2.287 490 V HA -0.321 3.800 4.120 0.002 0.000 0.248 490 V C 2.058 178.113 176.094 -0.065 0.000 1.053 490 V CA 2.085 64.368 62.300 -0.028 0.000 1.027 490 V CB -0.644 31.164 31.823 -0.025 0.000 0.646 490 V HN 0.408 nan 8.190 nan 0.000 0.447 491 D N -1.099 119.261 120.400 -0.068 0.000 2.144 491 D HA -0.124 4.517 4.640 0.002 0.000 0.200 491 D C 1.972 178.073 176.300 -0.332 0.000 0.978 491 D CA 1.567 55.447 54.000 -0.200 0.000 0.833 491 D CB -0.123 40.522 40.800 -0.258 0.000 0.961 491 D HN 0.639 nan 8.370 nan 0.000 0.470 492 H N -1.415 117.667 119.070 0.020 0.000 2.885 492 H HA 0.444 5.001 4.556 0.002 0.000 0.260 492 H C 1.307 176.655 175.328 0.034 0.000 0.985 492 H CA 0.638 56.706 56.048 0.034 0.000 1.210 492 H CB 0.848 30.629 29.762 0.033 0.000 1.466 492 H HN 0.077 nan 8.280 nan 0.000 0.493 493 A N 0.168 123.052 122.820 0.106 0.000 2.358 493 A HA 0.148 4.469 4.320 0.002 0.000 0.223 493 A C 1.704 179.299 177.584 0.018 0.000 1.218 493 A CA -0.073 52.011 52.037 0.077 0.000 0.942 493 A CB -0.095 18.952 19.000 0.079 0.000 1.005 493 A HN 0.244 nan 8.150 nan 0.000 0.514 494 L N 0.123 121.312 121.223 -0.057 0.000 1.989 494 L HA -0.197 4.144 4.340 0.002 0.000 0.211 494 L C 2.238 179.016 176.870 -0.153 0.000 1.071 494 L CA 2.366 57.116 54.840 -0.150 0.000 0.749 494 L CB -0.767 41.125 42.059 -0.278 0.000 0.890 494 L HN 0.514 nan 8.230 nan 0.000 0.431 495 H N -0.397 118.677 119.070 0.007 0.000 2.389 495 H HA 0.010 4.567 4.556 0.002 0.000 0.299 495 H C 2.135 177.469 175.328 0.009 0.000 1.081 495 H CA 1.374 57.425 56.048 0.005 0.000 1.345 495 H CB -0.450 29.314 29.762 0.003 0.000 1.393 495 H HN 0.558 nan 8.280 nan 0.000 0.520 496 A N 1.184 124.079 122.820 0.126 0.000 1.872 496 A HA -0.064 4.257 4.320 0.002 0.000 0.214 496 A C 2.697 180.316 177.584 0.058 0.000 1.187 496 A CA 0.778 52.865 52.037 0.084 0.000 0.614 496 A CB -0.838 18.209 19.000 0.078 0.000 0.826 496 A HN 0.247 nan 8.150 nan 0.000 0.442 497 L N -0.557 120.693 121.223 0.044 0.000 2.079 497 L HA -0.194 4.147 4.340 0.002 0.000 0.210 497 L C 2.763 179.645 176.870 0.019 0.000 1.081 497 L CA 1.810 56.669 54.840 0.032 0.000 0.752 497 L CB -0.932 41.135 42.059 0.015 0.000 0.896 497 L HN 0.343 nan 8.230 nan 0.000 0.433 498 T N -1.165 113.397 114.554 0.013 0.000 2.732 498 T HA -0.142 4.209 4.350 0.002 0.000 0.261 498 T C 1.443 176.151 174.700 0.013 0.000 1.040 498 T CA 1.487 63.590 62.100 0.004 0.000 1.145 498 T CB -0.147 68.725 68.868 0.008 0.000 0.866 498 T HN 0.276 nan 8.240 nan 0.000 0.427 499 D N 0.555 120.974 120.400 0.032 0.000 2.162 499 D HA -0.003 4.638 4.640 0.002 0.000 0.203 499 D C 2.346 178.633 176.300 -0.022 0.000 0.967 499 D CA 0.702 54.712 54.000 0.016 0.000 0.840 499 D CB -0.043 40.776 40.800 0.032 0.000 0.972 499 D HN 0.343 nan 8.370 nan 0.000 0.482 500 E N -0.084 120.110 120.200 -0.009 0.000 2.190 500 E HA 0.024 4.375 4.350 0.002 0.000 0.191 500 E C 1.986 178.555 176.600 -0.051 0.000 0.978 500 E CA 0.342 56.724 56.400 -0.031 0.000 0.839 500 E CB 0.520 30.230 29.700 0.017 0.000 0.787 500 E HN 0.166 nan 8.360 nan 0.000 0.473 501 V N 1.242 121.161 119.914 0.008 0.000 2.784 501 V HA -0.038 4.083 4.120 0.002 0.000 0.231 501 V C 2.291 178.420 176.094 0.059 0.000 1.128 501 V CA 0.192 62.542 62.300 0.084 0.000 1.178 501 V CB -0.245 31.660 31.823 0.137 0.000 0.943 501 V HN 0.054 nan 8.190 nan 0.000 0.500 502 I N 0.869 121.459 120.570 0.033 0.000 2.052 502 I HA -0.253 3.918 4.170 0.002 0.000 0.235 502 I C 2.535 178.656 176.117 0.006 0.000 1.046 502 I CA 2.134 63.446 61.300 0.021 0.000 1.308 502 I CB -1.011 36.980 38.000 -0.015 0.000 1.031 502 I HN 0.225 nan 8.210 nan 0.000 0.395 503 I N 1.340 121.906 120.570 -0.006 0.000 2.052 503 I HA -0.247 3.924 4.170 0.002 0.000 0.235 503 I C 0.002 176.097 176.117 -0.037 0.000 1.046 503 I CA 2.026 63.353 61.300 0.044 0.000 1.308 503 I CB -2.830 35.228 38.000 0.095 0.000 1.031 503 I HN 0.145 nan 8.210 nan 0.000 0.395 504 P HA -0.197 nan 4.420 nan 0.000 0.217 504 P C 1.427 178.506 177.300 -0.368 0.000 1.162 504 P CA 2.011 64.900 63.100 -0.352 0.000 0.901 504 P CB -0.282 31.044 31.700 -0.624 0.000 0.793 505 H N -1.608 117.361 119.070 -0.169 0.000 2.544 505 H HA 0.059 4.616 4.556 0.002 0.000 0.269 505 H C 2.161 177.484 175.328 -0.009 0.000 0.970 505 H CA 0.884 56.827 56.048 -0.176 0.000 1.219 505 H CB -0.200 29.403 29.762 -0.265 0.000 1.421 505 H HN 0.189 nan 8.280 nan 0.000 0.555 506 S N -0.180 115.589 115.700 0.115 0.000 2.382 506 S HA -0.082 4.389 4.470 0.002 0.000 0.228 506 S C 2.125 176.841 174.600 0.194 0.000 1.027 506 S CA 1.017 59.321 58.200 0.174 0.000 0.991 506 S CB -0.413 62.874 63.200 0.145 0.000 0.823 506 S HN 0.635 nan 8.310 nan 0.000 0.469 507 G N -0.326 108.498 108.800 0.040 0.000 2.157 507 G HA2 -0.279 3.682 3.960 0.002 0.000 0.239 507 G HA3 -0.279 3.682 3.960 0.002 0.000 0.239 507 G C -0.193 174.414 174.900 -0.489 0.000 0.982 507 G CA 0.042 45.117 45.100 -0.042 0.000 0.650 507 G HN 0.742 nan 8.290 nan 0.000 0.527 508 W N 1.205 121.993 121.300 -0.855 0.000 2.126 508 W HA 0.650 5.310 4.660 0.001 0.000 0.346 508 W C 0.178 176.368 176.519 -0.547 0.000 1.279 508 W CA -0.033 56.624 57.345 -1.147 0.000 1.259 508 W CB 0.640 29.685 29.460 -0.692 0.000 1.133 508 W HN 0.145 nan 8.180 nan 0.000 0.592 509 E N 2.206 121.471 120.200 -1.559 0.000 2.291 509 E HA 0.244 4.595 4.350 0.002 0.000 0.276 509 E C 1.050 176.652 176.600 -1.664 0.000 0.896 509 E CA -0.291 55.267 56.400 -1.404 0.000 0.774 509 E CB 1.457 30.744 29.700 -0.688 0.000 1.227 509 E HN 0.554 nan 8.360 nan 0.000 0.413 510 R N 1.943 121.464 120.500 -1.632 0.000 2.119 510 R HA -0.162 4.179 4.340 0.002 0.000 0.246 510 R C 1.048 177.094 176.300 -0.423 0.000 1.146 510 R CA 2.586 58.231 56.100 -0.759 0.000 0.962 510 R CB -1.349 28.747 30.300 -0.339 0.000 0.863 510 R HN 0.630 nan 8.270 nan 0.000 0.442 520 H N 1.554 120.668 119.070 0.074 0.000 2.930 520 H HA 0.487 5.044 4.556 0.001 0.000 0.371 520 H C -0.326 175.095 175.328 0.155 0.000 1.169 520 H CA -0.772 55.358 56.048 0.135 0.000 1.157 520 H CB 2.105 31.927 29.762 0.100 0.000 1.789 520 H HN 0.547 nan 8.280 nan 0.000 0.547 521 I N 3.362 124.307 120.570 0.624 0.000 2.813 521 I HA 0.079 4.250 4.170 0.002 0.000 0.287 521 I C -0.617 175.678 176.117 0.297 0.000 1.196 521 I CA 0.697 62.248 61.300 0.418 0.000 1.421 521 I CB 0.123 38.337 38.000 0.355 0.000 1.365 521 I HN 0.876 nan 8.210 nan 0.000 0.591 522 E N 5.242 125.586 120.200 0.239 0.000 2.416 522 E HA 0.240 4.591 4.350 0.002 0.000 0.280 522 E C -1.491 175.315 176.600 0.342 0.000 1.055 522 E CA -0.778 55.771 56.400 0.248 0.000 0.825 522 E CB 0.372 30.231 29.700 0.265 0.000 1.312 522 E HN 0.584 nan 8.360 nan 0.000 0.452 523 W N 0.580 121.836 121.300 -0.073 0.000 5.158 523 W HA -0.152 4.509 4.660 0.002 0.000 0.393 523 W C 0.489 176.962 176.519 -0.077 0.000 1.508 523 W CA 0.800 58.052 57.345 -0.155 0.000 0.901 523 W CB -2.425 26.765 29.460 -0.449 0.000 2.676 523 W HN 0.858 nan 8.180 nan 0.000 1.392 524 E N -0.288 119.998 120.200 0.142 0.000 2.114 524 E HA -0.244 4.107 4.350 0.002 0.000 0.199 524 E C 2.201 178.844 176.600 0.072 0.000 1.008 524 E CA 2.118 58.578 56.400 0.100 0.000 0.810 524 E CB -0.588 29.155 29.700 0.073 0.000 0.739 524 E HN 0.267 nan 8.360 nan 0.000 0.456 525 S N -0.560 115.165 115.700 0.042 0.000 2.343 525 S HA -0.155 4.316 4.470 0.002 0.000 0.219 525 S C 2.055 176.688 174.600 0.055 0.000 1.033 525 S CA 1.255 59.477 58.200 0.036 0.000 1.014 525 S CB -0.357 62.839 63.200 -0.006 0.000 0.915 525 S HN 0.124 nan 8.310 nan 0.000 0.435 526 V N 2.475 122.428 119.914 0.065 0.000 2.252 526 V HA -0.227 3.894 4.120 0.002 0.000 0.249 526 V C 2.417 178.568 176.094 0.095 0.000 1.056 526 V CA 2.182 64.551 62.300 0.116 0.000 1.022 526 V CB -0.828 31.140 31.823 0.242 0.000 0.641 526 V HN 0.480 nan 8.190 nan 0.000 0.445 527 L N -0.475 120.811 121.223 0.105 0.000 2.013 527 L HA -0.233 4.108 4.340 0.002 0.000 0.212 527 L C 2.626 179.469 176.870 -0.045 0.000 1.073 527 L CA 2.206 57.079 54.840 0.055 0.000 0.753 527 L CB -1.226 40.884 42.059 0.085 0.000 0.890 527 L HN 0.370 nan 8.230 nan 0.000 0.432 528 T N -0.432 114.093 114.554 -0.048 0.000 2.652 528 T HA -0.184 4.166 4.350 0.002 0.000 0.267 528 T C 1.705 176.143 174.700 -0.436 0.000 1.039 528 T CA 1.703 63.709 62.100 -0.157 0.000 1.153 528 T CB -0.398 68.451 68.868 -0.032 0.000 0.863 528 T HN 0.298 nan 8.240 nan 0.000 0.428 529 N N 0.852 119.406 118.700 -0.243 0.000 2.060 529 N HA -0.115 4.626 4.740 0.002 0.000 0.195 529 N C 2.063 177.324 175.510 -0.416 0.000 1.028 529 N CA 1.760 54.667 53.050 -0.238 0.000 0.861 529 N CB -0.987 37.578 38.487 0.130 0.000 1.029 529 N HN 0.401 nan 8.380 nan 0.000 0.428 530 T N 0.808 115.234 114.554 -0.212 0.000 2.732 530 T HA 0.013 4.364 4.350 0.002 0.000 0.261 530 T C 1.983 176.537 174.700 -0.243 0.000 1.040 530 T CA 1.418 63.426 62.100 -0.153 0.000 1.145 530 T CB -0.534 68.311 68.868 -0.039 0.000 0.866 530 T HN 0.360 nan 8.240 nan 0.000 0.427 531 A N 1.418 124.090 122.820 -0.247 0.000 1.948 531 A HA -0.005 4.316 4.320 0.002 0.000 0.220 531 A C 2.562 179.921 177.584 -0.376 0.000 1.177 531 A CA 2.062 53.956 52.037 -0.238 0.000 0.636 531 A CB -1.402 17.492 19.000 -0.178 0.000 0.815 531 A HN 0.531 nan 8.150 nan 0.000 0.449 532 G N -1.268 107.068 108.800 -0.773 0.000 2.402 532 G HA2 -0.279 3.682 3.960 0.002 0.000 0.216 532 G HA3 -0.279 3.682 3.960 0.002 0.000 0.216 532 G C 1.772 176.290 174.900 -0.637 0.000 1.162 532 G CA 1.221 45.667 45.100 -1.089 0.000 0.777 532 G HN 0.626 nan 8.290 nan 0.000 0.539 533 C N 0.312 119.281 119.300 -0.552 0.000 2.432 533 C HA 0.073 4.534 4.460 0.002 0.000 0.277 533 C C 2.941 177.906 174.990 -0.042 0.000 1.249 533 C CA 1.017 59.981 59.018 -0.089 0.000 1.725 533 C CB -1.110 26.618 27.740 -0.020 0.000 2.028 533 C HN 0.405 nan 8.230 nan 0.000 0.477 534 L N 0.487 121.654 121.223 -0.094 0.000 2.056 534 L HA -0.091 4.250 4.340 0.002 0.000 0.207 534 L C 3.056 179.906 176.870 -0.033 0.000 1.078 534 L CA 1.576 56.384 54.840 -0.053 0.000 0.749 534 L CB -0.958 41.062 42.059 -0.065 0.000 0.901 534 L HN 0.375 nan 8.230 nan 0.000 0.433 535 R N 0.803 121.271 120.500 -0.052 0.000 2.112 535 R HA -0.235 4.106 4.340 0.002 0.000 0.242 535 R C 2.025 178.342 176.300 0.028 0.000 1.137 535 R CA 2.286 58.379 56.100 -0.012 0.000 0.944 535 R CB -0.441 29.853 30.300 -0.011 0.000 0.857 535 R HN 0.395 nan 8.270 nan 0.000 0.435 536 N N 0.303 119.042 118.700 0.065 0.000 2.069 536 N HA -0.153 4.587 4.740 0.002 0.000 0.191 536 N C 1.743 177.290 175.510 0.061 0.000 1.031 536 N CA 1.821 54.931 53.050 0.100 0.000 0.852 536 N CB -0.436 38.165 38.487 0.191 0.000 1.018 536 N HN 0.336 nan 8.380 nan 0.000 0.423 537 V N -1.201 118.743 119.914 0.049 0.000 3.380 537 V HA 0.068 4.189 4.120 0.002 0.000 0.268 537 V C 1.484 177.587 176.094 0.015 0.000 1.168 537 V CA 1.483 63.804 62.300 0.035 0.000 1.156 537 V CB -0.706 31.136 31.823 0.032 0.000 0.785 537 V HN 0.306 nan 8.190 nan 0.000 0.487 538 S N 0.336 116.041 115.700 0.008 0.000 2.557 538 S HA 0.070 4.541 4.470 0.002 0.000 0.223 538 S C 1.768 176.361 174.600 -0.012 0.000 0.969 538 S CA 0.369 58.569 58.200 0.000 0.000 0.927 538 S CB -0.018 63.183 63.200 0.002 0.000 0.806 538 S HN 0.852 nan 8.310 nan 0.000 0.489 539 S N 1.519 117.211 115.700 -0.013 0.000 2.447 539 S HA 0.006 4.477 4.470 0.002 0.000 0.233 539 S C 1.250 175.806 174.600 -0.074 0.000 1.006 539 S CA 1.045 59.224 58.200 -0.036 0.000 0.957 539 S CB -0.277 62.912 63.200 -0.018 0.000 0.773 539 S HN 0.685 nan 8.310 nan 0.000 0.507 540 E N -0.818 119.348 120.200 -0.056 0.000 2.640 540 E HA 0.263 4.614 4.350 0.002 0.000 0.197 540 E C 0.003 176.581 176.600 -0.037 0.000 0.925 540 E CA -0.336 56.022 56.400 -0.071 0.000 1.604 540 E CB 0.672 30.338 29.700 -0.057 0.000 1.769 540 E HN 0.260 nan 8.360 nan 0.000 0.965 541 R N 1.069 121.560 120.500 -0.014 0.000 2.357 541 R HA 0.229 4.570 4.340 0.002 0.000 0.296 541 R C 1.162 177.470 176.300 0.013 0.000 1.052 541 R CA 0.156 56.256 56.100 0.000 0.000 0.988 541 R CB 1.285 31.586 30.300 0.001 0.000 1.025 541 R HN -0.018 nan 8.270 nan 0.000 0.469 542 S N 2.526 118.237 115.700 0.018 0.000 2.343 542 S HA -0.202 4.269 4.470 0.002 0.000 0.219 542 S C 1.265 175.864 174.600 -0.001 0.000 1.033 542 S CA 1.898 60.109 58.200 0.019 0.000 1.014 542 S CB 0.043 63.247 63.200 0.006 0.000 0.915 542 S HN 0.757 nan 8.310 nan 0.000 0.435 543 E N 0.722 120.917 120.200 -0.009 0.000 2.489 543 E HA 0.447 4.798 4.350 0.002 0.000 0.193 543 E C 1.628 178.217 176.600 -0.017 0.000 1.057 543 E CA 0.608 56.998 56.400 -0.018 0.000 0.866 543 E CB -0.241 29.448 29.700 -0.019 0.000 0.916 543 E HN 0.524 nan 8.360 nan 0.000 0.500 544 A N 1.682 124.495 122.820 -0.010 0.000 1.898 544 A HA -0.033 4.288 4.320 0.002 0.000 0.214 544 A C 2.197 179.774 177.584 -0.013 0.000 1.183 544 A CA 0.954 52.984 52.037 -0.012 0.000 0.622 544 A CB -0.213 18.784 19.000 -0.004 0.000 0.824 544 A HN 0.126 nan 8.150 nan 0.000 0.444 545 R N -0.828 119.671 120.500 -0.001 0.000 2.066 545 R HA -0.094 4.247 4.340 0.002 0.000 0.232 545 R C 2.544 178.836 176.300 -0.014 0.000 1.131 545 R CA 1.486 57.589 56.100 0.005 0.000 0.955 545 R CB -0.316 30.003 30.300 0.032 0.000 0.851 545 R HN 0.573 nan 8.270 nan 0.000 0.432 546 R N 1.503 121.986 120.500 -0.029 0.000 2.082 546 R HA -0.182 4.159 4.340 0.002 0.000 0.234 546 R C 1.980 178.262 176.300 -0.030 0.000 1.136 546 R CA 1.898 57.969 56.100 -0.048 0.000 0.935 546 R CB -0.045 30.223 30.300 -0.054 0.000 0.842 546 R HN 0.004 nan 8.270 nan 0.000 0.430 547 K N 0.260 120.644 120.400 -0.028 0.000 2.020 547 K HA -0.140 4.181 4.320 0.002 0.000 0.212 547 K C 2.135 178.712 176.600 -0.039 0.000 1.050 547 K CA 1.899 58.166 56.287 -0.032 0.000 0.929 547 K CB -0.220 32.250 32.500 -0.051 0.000 0.714 547 K HN 0.185 nan 8.250 nan 0.000 0.443 548 L N 0.621 121.820 121.223 -0.039 0.000 1.994 548 L HA -0.216 4.125 4.340 0.002 0.000 0.208 548 L C 2.677 179.540 176.870 -0.011 0.000 1.071 548 L CA 1.734 56.549 54.840 -0.041 0.000 0.745 548 L CB -0.618 41.422 42.059 -0.032 0.000 0.892 548 L HN 0.299 nan 8.230 nan 0.000 0.431 549 R N 0.779 121.286 120.500 0.012 0.000 2.148 549 R HA -0.149 4.192 4.340 0.002 0.000 0.227 549 R C 1.390 177.768 176.300 0.129 0.000 1.103 549 R CA 1.423 57.557 56.100 0.056 0.000 0.983 549 R CB -0.284 30.049 30.300 0.055 0.000 0.874 549 R HN 0.435 nan 8.270 nan 0.000 0.451 550 E N 0.262 120.525 120.200 0.104 0.000 2.489 550 E HA 0.010 4.361 4.350 0.002 0.000 0.193 550 E C -0.310 176.365 176.600 0.124 0.000 1.057 550 E CA -0.289 56.220 56.400 0.182 0.000 0.866 550 E CB 0.356 30.126 29.700 0.117 0.000 0.916 550 E HN 0.228 nan 8.360 nan 0.000 0.500 551 C N 3.104 122.444 119.300 0.067 0.000 2.416 551 C HA 0.058 4.519 4.460 0.002 0.000 0.355 551 C C -0.177 174.836 174.990 0.038 0.000 1.211 551 C CA -1.034 58.019 59.018 0.058 0.000 1.699 551 C CB -1.602 26.131 27.740 -0.013 0.000 2.310 551 C HN 0.291 nan 8.230 nan 0.000 0.539 552 D N 3.976 124.411 120.400 0.059 0.000 2.658 552 D HA 0.365 5.006 4.640 0.002 0.000 0.230 552 D C 1.283 177.573 176.300 -0.017 0.000 1.118 552 D CA 1.901 55.914 54.000 0.021 0.000 0.848 552 D CB 0.254 41.081 40.800 0.046 0.000 1.160 552 D HN 1.011 nan 8.370 nan 0.000 0.497 553 G N 1.396 110.127 108.800 -0.115 0.000 2.317 553 G HA2 -0.361 3.600 3.960 0.002 0.000 0.227 553 G HA3 -0.361 3.600 3.960 0.002 0.000 0.227 553 G C 0.952 175.592 174.900 -0.434 0.000 1.042 553 G CA 0.261 45.174 45.100 -0.313 0.000 0.623 553 G HN 0.498 nan 8.290 nan 0.000 0.509 554 L N 1.724 122.813 121.223 -0.224 0.000 1.971 554 L HA 0.064 4.405 4.340 0.002 0.000 0.215 554 L C 2.902 179.627 176.870 -0.241 0.000 1.072 554 L CA 3.135 57.861 54.840 -0.190 0.000 0.758 554 L CB -0.955 41.043 42.059 -0.102 0.000 0.889 554 L HN 0.390 nan 8.230 nan 0.000 0.433 555 V N 0.146 119.930 119.914 -0.216 0.000 2.358 555 V HA -0.293 3.828 4.120 0.002 0.000 0.246 555 V C 2.230 178.140 176.094 -0.306 0.000 1.047 555 V CA 1.942 64.127 62.300 -0.192 0.000 1.035 555 V CB -0.934 30.817 31.823 -0.119 0.000 0.658 555 V HN 0.490 nan 8.190 nan 0.000 0.452 556 D N 0.979 121.087 120.400 -0.486 0.000 2.133 556 D HA -0.226 4.415 4.640 0.002 0.000 0.192 556 D C 2.141 177.928 176.300 -0.856 0.000 1.001 556 D CA 1.864 55.422 54.000 -0.736 0.000 0.844 556 D CB -0.353 39.705 40.800 -1.238 0.000 0.944 556 D HN 0.474 nan 8.370 nan 0.000 0.447 557 A N 0.112 122.380 122.820 -0.919 0.000 1.897 557 A HA -0.056 4.265 4.320 0.002 0.000 0.215 557 A C 2.198 179.694 177.584 -0.146 0.000 1.181 557 A CA 0.736 52.472 52.037 -0.501 0.000 0.620 557 A CB -0.719 18.079 19.000 -0.336 0.000 0.821 557 A HN 0.169 nan 8.150 nan 0.000 0.443 558 L N -0.263 120.862 121.223 -0.163 0.000 1.989 558 L HA -0.232 4.109 4.340 0.002 0.000 0.211 558 L C 2.545 179.390 176.870 -0.040 0.000 1.071 558 L CA 1.607 56.404 54.840 -0.072 0.000 0.749 558 L CB -0.609 41.404 42.059 -0.078 0.000 0.890 558 L HN 0.396 nan 8.230 nan 0.000 0.431 559 I N -0.970 119.555 120.570 -0.075 0.000 2.151 559 I HA -0.374 3.797 4.170 0.002 0.000 0.243 559 I C 2.542 178.657 176.117 -0.004 0.000 1.080 559 I CA 1.673 62.936 61.300 -0.062 0.000 1.339 559 I CB -0.450 37.498 38.000 -0.087 0.000 1.039 559 I HN 0.171 nan 8.210 nan 0.000 0.409 560 F N 1.812 121.708 119.950 -0.089 0.000 2.095 560 F HA -0.250 4.278 4.527 0.002 0.000 0.298 560 F C 2.398 178.205 175.800 0.011 0.000 1.104 560 F CA 1.724 59.727 58.000 0.006 0.000 1.232 560 F CB -0.191 38.879 39.000 0.117 0.000 0.987 560 F HN -0.108 nan 8.300 nan 0.000 0.475 561 I N -0.442 120.265 120.570 0.229 0.000 2.113 561 I HA -0.400 3.771 4.170 0.002 0.000 0.242 561 I C 2.258 178.376 176.117 0.002 0.000 1.064 561 I CA 1.728 63.105 61.300 0.128 0.000 1.320 561 I CB -0.891 37.170 38.000 0.102 0.000 1.028 561 I HN 0.013 nan 8.210 nan 0.000 0.406 562 V N 0.655 120.554 119.914 -0.025 0.000 2.287 562 V HA -0.309 3.812 4.120 0.002 0.000 0.248 562 V C 2.498 178.534 176.094 -0.096 0.000 1.053 562 V CA 1.962 64.231 62.300 -0.051 0.000 1.027 562 V CB -0.957 30.832 31.823 -0.057 0.000 0.646 562 V HN 0.502 nan 8.190 nan 0.000 0.447 563 Q N 0.379 120.085 119.800 -0.157 0.000 2.061 563 Q HA -0.246 4.095 4.340 0.002 0.000 0.204 563 Q C 2.487 178.360 176.000 -0.211 0.000 0.984 563 Q CA 1.943 57.624 55.803 -0.203 0.000 0.846 563 Q CB -0.639 27.927 28.738 -0.287 0.000 0.902 563 Q HN 0.648 nan 8.270 nan 0.000 0.421 564 A N 1.914 124.568 122.820 -0.275 0.000 1.884 564 A HA -0.261 4.060 4.320 0.002 0.000 0.219 564 A C 2.069 179.610 177.584 -0.073 0.000 1.197 564 A CA 1.735 53.657 52.037 -0.192 0.000 0.637 564 A CB -0.479 18.449 19.000 -0.121 0.000 0.827 564 A HN 0.271 nan 8.150 nan 0.000 0.450 565 E N -0.089 120.087 120.200 -0.039 0.000 2.058 565 E HA -0.173 4.177 4.350 0.002 0.000 0.194 565 E C 2.009 178.597 176.600 -0.020 0.000 0.997 565 E CA 1.360 57.755 56.400 -0.008 0.000 0.801 565 E CB -0.507 29.195 29.700 0.004 0.000 0.746 565 E HN 0.759 nan 8.360 nan 0.000 0.450 566 I N 0.659 121.204 120.570 -0.041 0.000 2.454 566 I HA -0.140 4.031 4.170 0.002 0.000 0.254 566 I C 2.275 178.367 176.117 -0.041 0.000 1.156 566 I CA 1.096 62.373 61.300 -0.038 0.000 1.433 566 I CB -0.446 37.524 38.000 -0.050 0.000 1.082 566 I HN 0.069 nan 8.210 nan 0.000 0.432 567 G N -0.241 108.523 108.800 -0.060 0.000 2.679 567 G HA2 -0.152 3.809 3.960 0.002 0.000 0.212 567 G HA3 -0.152 3.809 3.960 0.002 0.000 0.212 567 G C 1.297 176.180 174.900 -0.028 0.000 1.137 567 G CA 0.216 45.282 45.100 -0.056 0.000 0.787 567 G HN 0.252 nan 8.290 nan 0.000 0.534 568 Q N -0.733 119.060 119.800 -0.012 0.000 2.188 568 Q HA 0.387 4.728 4.340 0.002 0.000 0.212 568 Q C 1.203 177.208 176.000 0.009 0.000 0.846 568 Q CA 0.570 56.378 55.803 0.009 0.000 0.989 568 Q CB 0.117 28.873 28.738 0.029 0.000 1.114 568 Q HN 0.488 nan 8.270 nan 0.000 0.488 569 K N 0.113 120.513 120.400 -0.000 0.000 3.088 569 K HA -0.247 4.074 4.320 0.002 0.000 0.273 569 K C -0.229 176.376 176.600 0.008 0.000 1.111 569 K CA 1.438 57.727 56.287 0.003 0.000 0.803 569 K CB -2.755 29.749 32.500 0.006 0.000 1.226 569 K HN 0.476 nan 8.250 nan 0.000 0.485 570 D N -0.582 119.823 120.400 0.009 0.000 2.427 570 D HA 0.578 5.218 4.640 0.002 0.000 0.226 570 D C 0.229 176.536 176.300 0.012 0.000 1.076 570 D CA 0.130 54.139 54.000 0.014 0.000 0.849 570 D CB 1.181 41.993 40.800 0.021 0.000 1.052 570 D HN 0.109 nan 8.370 nan 0.000 0.515 571 S N 3.091 118.800 115.700 0.015 0.000 2.711 571 S HA 0.188 4.659 4.470 0.002 0.000 0.247 571 S C -0.242 174.372 174.600 0.023 0.000 1.079 571 S CA -0.492 57.718 58.200 0.017 0.000 1.050 571 S CB 0.286 63.496 63.200 0.016 0.000 0.885 571 S HN 0.558 nan 8.310 nan 0.000 0.498 572 D N 0.539 120.954 120.400 0.025 0.000 2.368 572 D HA 0.029 4.670 4.640 0.002 0.000 0.305 572 D C 0.379 176.698 176.300 0.032 0.000 1.143 572 D CA 0.148 54.164 54.000 0.028 0.000 0.847 572 D CB 0.338 41.154 40.800 0.026 0.000 1.357 572 D HN 0.416 nan 8.370 nan 0.000 0.526 573 S N 1.155 116.874 115.700 0.032 0.000 2.558 573 S HA 0.019 4.490 4.470 0.002 0.000 0.288 573 S C 1.304 175.931 174.600 0.045 0.000 1.318 573 S CA -0.152 58.072 58.200 0.039 0.000 1.056 573 S CB 2.417 65.639 63.200 0.037 0.000 0.853 573 S HN -0.168 nan 8.310 nan 0.000 0.505 574 K N 1.285 121.721 120.400 0.060 0.000 2.127 574 K HA -0.159 4.162 4.320 0.002 0.000 0.208 574 K C 1.730 178.358 176.600 0.047 0.000 1.047 574 K CA 1.836 58.170 56.287 0.079 0.000 0.927 574 K CB -0.921 31.655 32.500 0.127 0.000 0.716 574 K HN 0.700 nan 8.250 nan 0.000 0.450 575 L N -0.249 120.993 121.223 0.033 0.000 2.046 575 L HA -0.110 4.231 4.340 0.002 0.000 0.208 575 L C 1.928 178.802 176.870 0.008 0.000 1.077 575 L CA 1.513 56.357 54.840 0.006 0.000 0.747 575 L CB -0.609 41.464 42.059 0.022 0.000 0.896 575 L HN 0.038 nan 8.230 nan 0.000 0.432 576 V N 0.138 120.064 119.914 0.021 0.000 2.261 576 V HA -0.332 3.789 4.120 0.002 0.000 0.246 576 V C 2.601 178.712 176.094 0.028 0.000 1.047 576 V CA 2.077 64.390 62.300 0.022 0.000 1.015 576 V CB -0.803 31.035 31.823 0.024 0.000 0.642 576 V HN 0.657 nan 8.190 nan 0.000 0.446 577 E N 0.422 120.643 120.200 0.034 0.000 2.065 577 E HA -0.318 4.033 4.350 0.002 0.000 0.201 577 E C 2.081 178.700 176.600 0.032 0.000 1.016 577 E CA 2.069 58.493 56.400 0.041 0.000 0.818 577 E CB -0.159 29.572 29.700 0.051 0.000 0.749 577 E HN 0.606 nan 8.360 nan 0.000 0.453 578 N N 0.325 119.030 118.700 0.009 0.000 2.043 578 N HA -0.157 4.584 4.740 0.002 0.000 0.193 578 N C 1.979 177.473 175.510 -0.027 0.000 1.037 578 N CA 1.579 54.610 53.050 -0.031 0.000 0.851 578 N CB -0.951 37.454 38.487 -0.136 0.000 1.027 578 N HN 0.307 nan 8.380 nan 0.000 0.422 579 C N -0.053 119.234 119.300 -0.021 0.000 2.403 579 C HA -0.032 4.429 4.460 0.002 0.000 0.277 579 C C 2.837 177.847 174.990 0.034 0.000 1.248 579 C CA 0.370 59.384 59.018 -0.006 0.000 1.762 579 C CB -0.985 26.753 27.740 -0.003 0.000 2.014 579 C HN 0.222 nan 8.230 nan 0.000 0.486 580 V N -0.187 119.762 119.914 0.058 0.000 2.407 580 V HA -0.196 3.925 4.120 0.002 0.000 0.245 580 V C 2.474 178.624 176.094 0.092 0.000 1.041 580 V CA 2.074 64.446 62.300 0.120 0.000 1.040 580 V CB -0.735 31.173 31.823 0.143 0.000 0.671 580 V HN 0.665 nan 8.190 nan 0.000 0.455 581 C N -0.215 119.117 119.300 0.052 0.000 2.413 581 C HA -0.157 4.303 4.460 0.002 0.000 0.277 581 C C 2.607 177.614 174.990 0.028 0.000 1.265 581 C CA 1.051 60.088 59.018 0.032 0.000 1.752 581 C CB -1.128 26.629 27.740 0.029 0.000 1.998 581 C HN 0.601 nan 8.230 nan 0.000 0.489 582 L N 0.801 122.040 121.223 0.025 0.000 1.988 582 L HA -0.046 4.295 4.340 0.002 0.000 0.207 582 L C 2.387 179.283 176.870 0.043 0.000 1.071 582 L CA 1.778 56.628 54.840 0.017 0.000 0.744 582 L CB -0.989 41.065 42.059 -0.007 0.000 0.893 582 L HN 0.282 nan 8.230 nan 0.000 0.433 583 L N -0.320 120.946 121.223 0.072 0.000 2.051 583 L HA -0.282 4.059 4.340 0.002 0.000 0.214 583 L C 2.875 179.817 176.870 0.120 0.000 1.076 583 L CA 1.598 56.513 54.840 0.125 0.000 0.758 583 L CB -0.809 41.379 42.059 0.215 0.000 0.890 583 L HN 0.400 nan 8.230 nan 0.000 0.433 584 R N 1.007 121.550 120.500 0.072 0.000 2.080 584 R HA -0.190 4.151 4.340 0.002 0.000 0.236 584 R C 1.882 178.211 176.300 0.050 0.000 1.137 584 R CA 2.443 58.548 56.100 0.010 0.000 0.943 584 R CB -0.779 29.506 30.300 -0.026 0.000 0.846 584 R HN 0.541 nan 8.270 nan 0.000 0.431 585 N N 0.382 119.106 118.700 0.040 0.000 2.069 585 N HA -0.167 4.574 4.740 0.002 0.000 0.191 585 N C 1.961 177.530 175.510 0.098 0.000 1.031 585 N CA 1.482 54.561 53.050 0.048 0.000 0.852 585 N CB -0.191 38.305 38.487 0.014 0.000 1.018 585 N HN 0.203 nan 8.380 nan 0.000 0.423 586 L N 0.332 121.603 121.223 0.081 0.000 2.275 586 L HA -0.067 4.274 4.340 0.002 0.000 0.215 586 L C 1.928 178.865 176.870 0.112 0.000 1.119 586 L CA 0.704 55.594 54.840 0.083 0.000 0.790 586 L CB -0.269 41.830 42.059 0.066 0.000 0.919 586 L HN 0.154 nan 8.230 nan 0.000 0.443 587 S N -1.606 114.176 115.700 0.137 0.000 2.461 587 S HA -0.098 4.373 4.470 0.002 0.000 0.228 587 S C 0.628 175.318 174.600 0.150 0.000 1.005 587 S CA -0.100 58.196 58.200 0.160 0.000 0.942 587 S CB -0.271 63.022 63.200 0.154 0.000 0.776 587 S HN 0.301 nan 8.310 nan 0.000 0.514 588 Y N 3.766 124.080 120.300 0.023 0.000 2.745 588 Y HA -0.045 4.506 4.550 0.002 0.000 0.335 588 Y C 0.954 176.840 175.900 -0.023 0.000 1.212 588 Y CA 0.078 58.182 58.100 0.007 0.000 1.535 588 Y CB -0.340 38.115 38.460 -0.008 0.000 1.220 588 Y HN 0.195 nan 8.280 nan 0.000 0.531 589 Q N 2.359 121.853 119.800 -0.511 0.000 2.460 589 Q HA -0.281 4.060 4.340 0.002 0.000 0.248 589 Q C 1.448 177.146 176.000 -0.503 0.000 0.847 589 Q CA 0.962 56.414 55.803 -0.586 0.000 1.214 589 Q CB -2.050 26.244 28.738 -0.740 0.000 1.523 589 Q HN 0.739 nan 8.270 nan 0.000 0.602 590 V N 1.845 121.608 119.914 -0.252 0.000 2.453 590 V HA -0.266 3.854 4.120 0.002 0.000 0.252 590 V C 2.331 178.100 176.094 -0.542 0.000 1.068 590 V CA 2.670 64.831 62.300 -0.231 0.000 1.070 590 V CB -0.500 31.355 31.823 0.054 0.000 0.664 590 V HN 0.675 nan 8.190 nan 0.000 0.461 591 H N -0.527 117.963 119.070 -0.967 0.000 2.568 591 H HA -0.054 4.503 4.556 0.002 0.000 0.281 591 H C 2.094 176.941 175.328 -0.802 0.000 1.028 591 H CA 1.422 56.489 56.048 -1.634 0.000 1.199 591 H CB -0.212 28.143 29.762 -2.345 0.000 1.352 591 H HN 0.462 nan 8.280 nan 0.000 0.605 592 R N 0.164 120.084 120.500 -0.967 0.000 2.320 592 R HA 0.092 4.433 4.340 0.002 0.000 0.193 592 R C 1.363 177.405 176.300 -0.430 0.000 0.885 592 R CA 0.375 56.042 56.100 -0.721 0.000 1.085 592 R CB 0.876 30.635 30.300 -0.903 0.000 1.253 592 R HN 0.310 nan 8.270 nan 0.000 0.636 593 E N 0.619 120.576 120.200 -0.406 0.000 2.472 593 E HA 0.095 4.445 4.350 0.002 0.000 0.196 593 E C 0.492 176.932 176.600 -0.267 0.000 1.033 593 E CA -0.092 56.142 56.400 -0.278 0.000 0.886 593 E CB 0.750 30.309 29.700 -0.236 0.000 0.944 593 E HN 0.247 nan 8.360 nan 0.000 0.492 594 I N 3.134 123.518 120.570 -0.310 0.000 2.588 594 I HA 0.091 4.262 4.170 0.002 0.000 0.283 594 I C -2.295 173.668 176.117 -0.256 0.000 1.119 594 I CA -2.264 58.811 61.300 -0.375 0.000 1.419 594 I CB 0.756 38.589 38.000 -0.279 0.000 1.394 594 I HN -0.229 nan 8.210 nan 0.000 0.562 595 P HA -0.107 nan 4.420 nan 0.000 0.264 595 P C -0.723 176.578 177.300 0.002 0.000 1.173 595 P CA 0.498 63.553 63.100 -0.074 0.000 0.761 595 P CB 0.182 31.896 31.700 0.023 0.000 0.794 596 Q N 0.313 120.120 119.800 0.012 0.000 2.439 596 Q HA -0.214 4.127 4.340 0.002 0.000 0.325 596 Q C 0.183 176.209 176.000 0.043 0.000 1.372 596 Q CA 1.099 56.925 55.803 0.038 0.000 0.909 596 Q CB -2.248 26.536 28.738 0.076 0.000 1.167 596 Q HN 0.553 nan 8.270 nan 0.000 0.418 597 A N 1.531 124.344 122.820 -0.012 0.000 3.065 597 A HA 0.087 4.408 4.320 0.002 0.000 0.262 597 A C 1.268 178.866 177.584 0.023 0.000 1.901 597 A CA 0.619 52.645 52.037 -0.020 0.000 1.475 597 A CB -0.174 18.745 19.000 -0.136 0.000 0.984 597 A HN 0.414 nan 8.150 nan 0.000 0.618 598 E N 0.595 120.836 120.200 0.068 0.000 2.498 598 E HA 0.030 4.381 4.350 0.002 0.000 0.203 598 E C 0.476 177.132 176.600 0.094 0.000 1.013 598 E CA -0.153 56.286 56.400 0.065 0.000 0.927 598 E CB -0.086 29.646 29.700 0.055 0.000 1.012 598 E HN 0.696 nan 8.360 nan 0.000 0.482 646 P HA 0.499 nan 4.420 nan 0.000 0.263 646 P C -0.370 176.925 177.300 -0.009 0.000 1.195 646 P CA 0.339 63.443 63.100 0.007 0.000 0.762 646 P CB 0.299 32.004 31.700 0.008 0.000 0.799 647 A N 3.096 125.904 122.820 -0.020 0.000 2.546 647 A HA 0.470 4.791 4.320 0.002 0.000 0.243 647 A C 0.878 178.407 177.584 -0.093 0.000 1.063 647 A CA 0.255 52.250 52.037 -0.071 0.000 0.757 647 A CB -0.243 18.695 19.000 -0.102 0.000 0.991 647 A HN 0.960 nan 8.150 nan 0.000 0.503 648 R N 1.683 122.096 120.500 -0.146 0.000 2.892 648 R HA 0.814 5.155 4.340 0.002 0.000 0.265 648 R C 1.235 177.372 176.300 -0.272 0.000 1.025 648 R CA 0.502 56.518 56.100 -0.139 0.000 0.982 648 R CB 0.008 30.259 30.300 -0.083 0.000 1.185 648 R HN 2.809 nan 8.270 nan 0.000 0.484 649 G N 0.082 108.744 108.800 -0.230 0.000 2.634 649 G HA2 -0.383 3.578 3.960 0.002 0.000 0.309 649 G HA3 -0.383 3.578 3.960 0.002 0.000 0.309 649 G C 0.997 175.731 174.900 -0.277 0.000 1.265 649 G CA 2.145 47.086 45.100 -0.264 0.000 0.998 649 G HN 2.253 nan 8.290 nan 0.000 0.551 650 Y N 1.601 121.838 120.300 -0.105 0.000 2.483 650 Y HA 0.123 4.674 4.550 0.001 0.000 0.291 650 Y C 2.599 178.344 175.900 -0.259 0.000 1.143 650 Y CA 1.751 59.783 58.100 -0.113 0.000 1.289 650 Y CB -0.936 37.507 38.460 -0.029 0.000 0.983 650 Y HN 0.717 nan 8.280 nan 0.000 0.556 651 E N 1.101 121.025 120.200 -0.461 0.000 2.338 651 E HA -0.100 4.250 4.350 0.002 0.000 0.197 651 E C 1.639 177.702 176.600 -0.895 0.000 1.007 651 E CA 0.998 56.968 56.400 -0.717 0.000 0.849 651 E CB -0.580 28.876 29.700 -0.407 0.000 0.774 651 E HN 0.562 nan 8.360 nan 0.000 0.506 652 L N 0.762 121.700 121.223 -0.474 0.000 2.362 652 L HA -0.071 4.270 4.340 0.002 0.000 0.219 652 L C 2.313 179.007 176.870 -0.293 0.000 1.134 652 L CA 0.428 55.067 54.840 -0.335 0.000 0.807 652 L CB -0.362 41.574 42.059 -0.204 0.000 0.927 652 L HN 0.181 nan 8.230 nan 0.000 0.447 653 L N -0.234 120.811 121.223 -0.296 0.000 2.191 653 L HA -0.171 4.170 4.340 0.002 0.000 0.212 653 L C 1.198 178.122 176.870 0.089 0.000 1.103 653 L CA 1.145 55.964 54.840 -0.036 0.000 0.769 653 L CB -0.181 41.944 42.059 0.110 0.000 0.908 653 L HN 0.388 nan 8.230 nan 0.000 0.438 654 F N -2.379 117.641 119.950 0.117 0.000 2.818 654 F HA 0.470 4.998 4.527 0.001 0.000 0.369 654 F C 0.159 175.953 175.800 -0.010 0.000 1.327 654 F CA -0.962 57.096 58.000 0.097 0.000 1.211 654 F CB -0.498 38.595 39.000 0.155 0.000 1.036 654 F HN -0.180 nan 8.300 nan 0.000 0.510 655 Q N 0.978 120.788 119.800 0.018 0.000 2.241 655 Q HA 0.411 4.752 4.340 0.002 0.000 0.262 655 Q C -1.975 174.059 176.000 0.057 0.000 1.014 655 Q CA -1.936 53.885 55.803 0.031 0.000 0.885 655 Q CB 1.795 30.493 28.738 -0.065 0.000 1.311 655 Q HN -0.026 nan 8.270 nan 0.000 0.461 656 P HA -0.185 nan 4.420 nan 0.000 0.215 656 P C 1.014 178.317 177.300 0.006 0.000 1.157 656 P CA 1.403 64.530 63.100 0.045 0.000 0.863 656 P CB 0.336 32.056 31.700 0.032 0.000 0.787 657 E N 0.245 120.435 120.200 -0.017 0.000 2.164 657 E HA -0.275 4.076 4.350 0.002 0.000 0.233 657 E C 1.908 178.447 176.600 -0.101 0.000 1.073 657 E CA 2.339 58.709 56.400 -0.050 0.000 0.941 657 E CB -1.476 28.197 29.700 -0.045 0.000 0.820 657 E HN -0.001 nan 8.360 nan 0.000 0.486 658 V N -0.397 119.441 119.914 -0.127 0.000 2.407 658 V HA -0.195 3.926 4.120 0.002 0.000 0.248 658 V C 2.365 178.240 176.094 -0.365 0.000 1.055 658 V CA 1.871 64.002 62.300 -0.281 0.000 1.049 658 V CB -0.209 31.468 31.823 -0.243 0.000 0.662 658 V HN 0.382 nan 8.190 nan 0.000 0.455 659 V N 0.685 120.560 119.914 -0.065 0.000 2.332 659 V HA -0.276 3.845 4.120 0.002 0.000 0.248 659 V C 2.631 178.752 176.094 0.045 0.000 1.055 659 V CA 2.608 64.979 62.300 0.118 0.000 1.038 659 V CB -0.908 31.012 31.823 0.162 0.000 0.651 659 V HN 0.547 nan 8.190 nan 0.000 0.450 660 R N -0.358 120.131 120.500 -0.017 0.000 2.096 660 R HA -0.108 4.233 4.340 0.002 0.000 0.235 660 R C 2.239 178.505 176.300 -0.055 0.000 1.127 660 R CA 1.589 57.677 56.100 -0.020 0.000 0.968 660 R CB -0.509 29.774 30.300 -0.028 0.000 0.861 660 R HN 0.424 nan 8.270 nan 0.000 0.440 661 I N 0.029 120.509 120.570 -0.151 0.000 2.163 661 I HA -0.321 3.849 4.170 0.002 0.000 0.243 661 I C 1.887 177.937 176.117 -0.112 0.000 1.085 661 I CA 1.490 62.681 61.300 -0.182 0.000 1.347 661 I CB -0.293 37.528 38.000 -0.299 0.000 1.044 661 I HN 0.068 nan 8.210 nan 0.000 0.408 662 Y N 0.114 120.423 120.300 0.015 0.000 2.128 662 Y HA -0.264 4.287 4.550 0.001 0.000 0.284 662 Y C 2.438 178.347 175.900 0.016 0.000 1.154 662 Y CA 1.031 59.142 58.100 0.020 0.000 1.149 662 Y CB -0.782 37.697 38.460 0.032 0.000 0.976 662 Y HN 0.089 nan 8.280 nan 0.000 0.505 663 I N -0.233 120.429 120.570 0.153 0.000 2.361 663 I HA -0.248 3.923 4.170 0.002 0.000 0.251 663 I C 2.473 178.623 176.117 0.054 0.000 1.133 663 I CA 1.903 63.257 61.300 0.090 0.000 1.413 663 I CB -1.534 36.504 38.000 0.062 0.000 1.073 663 I HN 0.331 nan 8.210 nan 0.000 0.424 664 S N 0.626 116.347 115.700 0.034 0.000 2.414 664 S HA -0.037 4.434 4.470 0.002 0.000 0.227 664 S C 2.058 176.674 174.600 0.027 0.000 1.022 664 S CA 0.450 58.660 58.200 0.018 0.000 0.958 664 S CB -0.617 62.580 63.200 -0.005 0.000 0.797 664 S HN 0.406 nan 8.310 nan 0.000 0.493 665 L N 0.855 122.105 121.223 0.044 0.000 2.083 665 L HA 0.001 4.342 4.340 0.002 0.000 0.209 665 L C 2.611 179.514 176.870 0.055 0.000 1.083 665 L CA 1.093 55.965 54.840 0.053 0.000 0.752 665 L CB -0.605 41.504 42.059 0.082 0.000 0.899 665 L HN 0.330 nan 8.230 nan 0.000 0.433 666 L N -0.261 121.001 121.223 0.065 0.000 2.083 666 L HA -0.226 4.115 4.340 0.002 0.000 0.209 666 L C 2.480 179.374 176.870 0.040 0.000 1.083 666 L CA 1.475 56.347 54.840 0.053 0.000 0.752 666 L CB -0.477 41.615 42.059 0.054 0.000 0.899 666 L HN 0.307 nan 8.230 nan 0.000 0.433 667 K N -0.871 119.549 120.400 0.035 0.000 2.243 667 K HA -0.052 4.269 4.320 0.002 0.000 0.201 667 K C 1.708 178.324 176.600 0.026 0.000 1.051 667 K CA 0.605 56.908 56.287 0.027 0.000 0.970 667 K CB 0.228 32.740 32.500 0.021 0.000 0.755 667 K HN 0.207 nan 8.250 nan 0.000 0.465 668 E N 0.432 120.648 120.200 0.026 0.000 2.332 668 E HA 0.053 4.404 4.350 0.002 0.000 0.202 668 E C 0.399 177.014 176.600 0.025 0.000 0.877 668 E CA 0.152 56.565 56.400 0.022 0.000 0.979 668 E CB 0.394 30.103 29.700 0.016 0.000 0.969 668 E HN -0.028 nan 8.360 nan 0.000 0.495 669 S N 0.536 116.254 115.700 0.030 0.000 2.562 669 S HA 0.266 4.737 4.470 0.002 0.000 0.281 669 S C 0.693 175.312 174.600 0.032 0.000 1.333 669 S CA 0.639 58.858 58.200 0.031 0.000 1.052 669 S CB 0.853 64.074 63.200 0.036 0.000 0.884 669 S HN 0.212 nan 8.310 nan 0.000 0.506 670 K N 2.652 123.070 120.400 0.030 0.000 2.373 670 K HA 0.294 4.615 4.320 0.002 0.000 0.202 670 K C 0.416 177.033 176.600 0.029 0.000 1.025 670 K CA 0.053 56.360 56.287 0.033 0.000 1.115 670 K CB -0.093 32.427 32.500 0.033 0.000 0.858 670 K HN 0.656 nan 8.250 nan 0.000 0.525 671 T N 2.667 117.233 114.554 0.020 0.000 2.743 671 T HA 0.260 4.611 4.350 0.002 0.000 0.292 671 T C -1.979 172.710 174.700 -0.019 0.000 0.972 671 T CA -1.406 60.694 62.100 0.001 0.000 0.967 671 T CB 1.787 70.660 68.868 0.008 0.000 0.926 671 T HN 0.023 nan 8.240 nan 0.000 0.459 672 P HA -0.187 nan 4.420 nan 0.000 0.214 672 P C 1.602 178.863 177.300 -0.064 0.000 1.163 672 P CA 1.144 64.178 63.100 -0.111 0.000 0.889 672 P CB 0.089 31.564 31.700 -0.375 0.000 0.790 673 A N -0.584 122.198 122.820 -0.062 0.000 1.903 673 A HA -0.253 4.068 4.320 0.002 0.000 0.219 673 A C 2.272 179.859 177.584 0.005 0.000 1.191 673 A CA 2.110 54.135 52.037 -0.020 0.000 0.638 673 A CB -1.749 17.250 19.000 -0.002 0.000 0.823 673 A HN 0.141 nan 8.150 nan 0.000 0.451 674 I N -0.769 119.809 120.570 0.014 0.000 2.202 674 I HA -0.227 3.944 4.170 0.002 0.000 0.242 674 I C 2.465 178.605 176.117 0.038 0.000 1.091 674 I CA 1.023 62.344 61.300 0.035 0.000 1.368 674 I CB -0.447 37.576 38.000 0.040 0.000 1.058 674 I HN 0.308 nan 8.210 nan 0.000 0.410 675 L N 0.467 121.707 121.223 0.029 0.000 1.990 675 L HA -0.266 4.075 4.340 0.002 0.000 0.213 675 L C 2.792 179.676 176.870 0.023 0.000 1.072 675 L CA 1.570 56.429 54.840 0.033 0.000 0.755 675 L CB -0.705 41.374 42.059 0.033 0.000 0.889 675 L HN 0.327 nan 8.230 nan 0.000 0.432 676 E N 0.392 120.599 120.200 0.012 0.000 2.085 676 E HA -0.250 4.101 4.350 0.002 0.000 0.194 676 E C 2.089 178.684 176.600 -0.008 0.000 0.994 676 E CA 1.621 58.024 56.400 0.005 0.000 0.801 676 E CB 0.069 29.770 29.700 0.000 0.000 0.743 676 E HN 0.468 nan 8.360 nan 0.000 0.453 677 A N 0.277 123.095 122.820 -0.005 0.000 1.968 677 A HA -0.062 4.259 4.320 0.002 0.000 0.217 677 A C 2.432 179.977 177.584 -0.066 0.000 1.169 677 A CA 1.448 53.472 52.037 -0.021 0.000 0.638 677 A CB -0.307 18.699 19.000 0.010 0.000 0.812 677 A HN 0.266 nan 8.150 nan 0.000 0.446 678 S N 0.299 115.989 115.700 -0.017 0.000 2.368 678 S HA -0.010 4.460 4.470 0.002 0.000 0.224 678 S C 2.309 176.834 174.600 -0.125 0.000 1.029 678 S CA 1.099 59.277 58.200 -0.036 0.000 0.988 678 S CB -0.459 62.816 63.200 0.126 0.000 0.838 678 S HN 0.771 nan 8.310 nan 0.000 0.462 679 A N 1.749 124.540 122.820 -0.048 0.000 1.902 679 A HA 0.072 4.393 4.320 0.002 0.000 0.217 679 A C 2.359 179.901 177.584 -0.071 0.000 1.181 679 A CA 1.722 53.736 52.037 -0.040 0.000 0.623 679 A CB -1.503 17.494 19.000 -0.006 0.000 0.818 679 A HN 0.514 nan 8.150 nan 0.000 0.443 680 G N -0.458 108.298 108.800 -0.073 0.000 2.442 680 G HA2 -0.030 3.931 3.960 0.002 0.000 0.219 680 G HA3 -0.030 3.931 3.960 0.002 0.000 0.219 680 G C 1.743 176.577 174.900 -0.110 0.000 1.141 680 G CA 1.595 46.657 45.100 -0.063 0.000 0.763 680 G HN 0.802 nan 8.290 nan 0.000 0.554 681 A N 0.973 123.635 122.820 -0.265 0.000 1.865 681 A HA -0.031 4.290 4.320 0.002 0.000 0.217 681 A C 2.416 179.830 177.584 -0.283 0.000 1.191 681 A CA 1.485 53.258 52.037 -0.440 0.000 0.623 681 A CB -0.470 17.742 19.000 -1.315 0.000 0.826 681 A HN 0.369 nan 8.150 nan 0.000 0.444 682 I N -0.522 119.887 120.570 -0.269 0.000 2.118 682 I HA -0.373 3.797 4.170 0.002 0.000 0.241 682 I C 2.876 178.992 176.117 -0.001 0.000 1.070 682 I CA 2.101 63.362 61.300 -0.066 0.000 1.327 682 I CB -0.536 37.454 38.000 -0.017 0.000 1.034 682 I HN 0.613 nan 8.210 nan 0.000 0.405 683 Q N 1.238 121.033 119.800 -0.010 0.000 2.096 683 Q HA -0.293 4.048 4.340 0.002 0.000 0.208 683 Q C 1.971 178.001 176.000 0.050 0.000 0.993 683 Q CA 2.368 58.185 55.803 0.024 0.000 0.862 683 Q CB -0.089 28.665 28.738 0.026 0.000 0.915 683 Q HN 0.456 nan 8.270 nan 0.000 0.416 684 N N 0.394 119.130 118.700 0.060 0.000 2.069 684 N HA -0.156 4.585 4.740 0.002 0.000 0.191 684 N C 1.826 177.408 175.510 0.120 0.000 1.031 684 N CA 1.497 54.608 53.050 0.101 0.000 0.852 684 N CB -0.396 38.170 38.487 0.131 0.000 1.018 684 N HN 0.312 nan 8.380 nan 0.000 0.423 685 L N -0.218 121.097 121.223 0.153 0.000 2.083 685 L HA -0.126 4.215 4.340 0.002 0.000 0.209 685 L C 2.054 179.076 176.870 0.253 0.000 1.083 685 L CA 0.729 55.732 54.840 0.271 0.000 0.752 685 L CB -0.406 41.820 42.059 0.279 0.000 0.899 685 L HN 0.226 nan 8.230 nan 0.000 0.433 686 C N -0.287 119.096 119.300 0.139 0.000 2.481 686 C HA 0.063 4.524 4.460 0.002 0.000 0.275 686 C C 3.048 178.065 174.990 0.046 0.000 1.419 686 C CA 0.313 59.387 59.018 0.093 0.000 1.773 686 C CB -1.015 26.759 27.740 0.056 0.000 1.862 686 C HN 0.568 nan 8.230 nan 0.000 0.530 687 A N 0.875 123.699 122.820 0.006 0.000 1.933 687 A HA 0.236 4.557 4.320 0.002 0.000 0.218 687 A C 1.548 178.980 177.584 -0.253 0.000 1.175 687 A CA 1.492 53.480 52.037 -0.082 0.000 0.628 687 A CB -0.894 18.070 19.000 -0.060 0.000 0.814 687 A HN 0.555 nan 8.150 nan 0.000 0.444 688 G N -0.783 107.717 108.800 -0.501 0.000 2.442 688 G HA2 0.389 4.349 3.960 0.002 0.000 0.249 688 G HA3 0.389 4.349 3.960 0.002 0.000 0.249 688 G C 0.061 174.922 174.900 -0.065 0.000 1.263 688 G CA -0.578 43.949 45.100 -0.954 0.000 0.846 688 G HN 0.458 nan 8.290 nan 0.000 0.555 689 R N 2.417 122.876 120.500 -0.067 0.000 2.608 689 R HA 0.287 4.628 4.340 0.002 0.000 0.277 689 R C -0.664 175.764 176.300 0.213 0.000 1.341 689 R CA -0.592 55.548 56.100 0.067 0.000 1.199 689 R CB 0.048 30.356 30.300 0.013 0.000 1.156 689 R HN 0.628 nan 8.270 nan 0.000 0.558 690 W N 1.521 122.728 121.300 -0.154 0.000 3.066 690 W HA 0.247 4.907 4.660 0.001 0.000 0.330 690 W C -0.133 176.257 176.519 -0.215 0.000 1.253 690 W CA -1.042 56.223 57.345 -0.133 0.000 1.187 690 W CB -0.038 29.385 29.460 -0.062 0.000 1.434 690 W HN 0.025 nan 8.180 nan 0.000 0.572 691 T N 1.591 115.919 114.554 -0.376 0.000 2.565 691 T HA -0.321 4.030 4.350 0.002 0.000 0.265 691 T C 1.464 175.515 174.700 -1.081 0.000 1.082 691 T CA 3.276 64.921 62.100 -0.759 0.000 1.173 691 T CB -0.514 67.913 68.868 -0.736 0.000 0.864 691 T HN 0.456 nan 8.240 nan 0.000 0.425 692 Y N 1.231 120.865 120.300 -1.110 0.000 2.256 692 Y HA -0.009 4.541 4.550 0.001 0.000 0.288 692 Y C 2.708 178.037 175.900 -0.951 0.000 1.155 692 Y CA 0.671 58.147 58.100 -1.041 0.000 1.203 692 Y CB -1.074 36.572 38.460 -1.356 0.000 0.980 692 Y HN 0.297 nan 8.280 nan 0.000 0.530 693 G N -0.121 107.942 108.800 -1.227 0.000 2.433 693 G HA2 -0.285 3.676 3.960 0.002 0.000 0.216 693 G HA3 -0.285 3.676 3.960 0.002 0.000 0.216 693 G C 1.798 176.527 174.900 -0.284 0.000 1.186 693 G CA 0.889 45.734 45.100 -0.425 0.000 0.779 693 G HN 0.274 nan 8.290 nan 0.000 0.543 694 R N -0.926 119.324 120.500 -0.417 0.000 2.096 694 R HA -0.158 4.183 4.340 0.002 0.000 0.240 694 R C 2.351 178.499 176.300 -0.254 0.000 1.139 694 R CA 1.688 57.567 56.100 -0.368 0.000 0.952 694 R CB -0.392 29.573 30.300 -0.559 0.000 0.854 694 R HN 0.447 nan 8.270 nan 0.000 0.436 695 Y N 0.370 120.559 120.300 -0.185 0.000 2.184 695 Y HA -0.093 4.458 4.550 0.001 0.000 0.290 695 Y C 2.246 178.113 175.900 -0.055 0.000 1.129 695 Y CA 0.757 58.788 58.100 -0.115 0.000 1.144 695 Y CB -0.604 37.781 38.460 -0.125 0.000 0.995 695 Y HN 0.009 nan 8.280 nan 0.000 0.513 696 I N -0.237 120.394 120.570 0.102 0.000 2.127 696 I HA -0.361 3.810 4.170 0.002 0.000 0.241 696 I C 2.557 178.716 176.117 0.069 0.000 1.075 696 I CA 1.465 62.824 61.300 0.098 0.000 1.334 696 I CB -0.411 37.656 38.000 0.112 0.000 1.040 696 I HN 0.117 nan 8.210 nan 0.000 0.405 697 R N 0.020 120.541 120.500 0.035 0.000 2.096 697 R HA -0.214 4.127 4.340 0.002 0.000 0.240 697 R C 2.579 178.897 176.300 0.030 0.000 1.139 697 R CA 1.975 58.090 56.100 0.025 0.000 0.952 697 R CB -0.559 29.740 30.300 -0.001 0.000 0.854 697 R HN 0.308 nan 8.270 nan 0.000 0.436 698 S N 0.098 115.822 115.700 0.040 0.000 2.348 698 S HA -0.165 4.306 4.470 0.002 0.000 0.221 698 S C 2.069 176.696 174.600 0.045 0.000 1.033 698 S CA 1.346 59.575 58.200 0.047 0.000 1.010 698 S CB -0.216 63.031 63.200 0.080 0.000 0.891 698 S HN 0.471 nan 8.310 nan 0.000 0.442 699 A N 1.092 123.946 122.820 0.058 0.000 1.948 699 A HA -0.030 4.291 4.320 0.002 0.000 0.220 699 A C 2.175 179.778 177.584 0.031 0.000 1.177 699 A CA 1.556 53.618 52.037 0.042 0.000 0.636 699 A CB -0.754 18.276 19.000 0.051 0.000 0.815 699 A HN 0.595 nan 8.150 nan 0.000 0.449 700 L N -1.368 119.877 121.223 0.036 0.000 2.313 700 L HA -0.013 4.328 4.340 0.002 0.000 0.214 700 L C 1.789 178.662 176.870 0.004 0.000 1.119 700 L CA 0.414 55.269 54.840 0.025 0.000 0.809 700 L CB -0.195 41.887 42.059 0.039 0.000 0.933 700 L HN 0.271 nan 8.230 nan 0.000 0.449 701 R N 0.488 120.994 120.500 0.009 0.000 2.849 701 R HA 0.056 4.396 4.340 0.002 0.000 0.238 701 R C -0.075 176.223 176.300 -0.004 0.000 1.403 701 R CA 0.025 56.127 56.100 0.002 0.000 1.303 701 R CB -0.193 30.116 30.300 0.015 0.000 1.191 701 R HN 0.458 nan 8.270 nan 0.000 0.533 702 Q N -0.276 119.513 119.800 -0.017 0.000 2.215 702 Q HA 0.048 4.388 4.340 0.002 0.000 0.256 702 Q C 0.606 176.568 176.000 -0.064 0.000 0.972 702 Q CA -0.501 55.290 55.803 -0.019 0.000 0.889 702 Q CB 1.729 30.462 28.738 -0.007 0.000 1.281 702 Q HN 0.007 nan 8.270 nan 0.000 0.456 703 E N 1.700 121.877 120.200 -0.039 0.000 2.037 703 E HA -0.352 3.999 4.350 0.002 0.000 0.214 703 E C 2.090 178.602 176.600 -0.147 0.000 1.041 703 E CA 3.051 59.412 56.400 -0.065 0.000 0.872 703 E CB -0.192 29.534 29.700 0.044 0.000 0.785 703 E HN 0.635 nan 8.360 nan 0.000 0.476 704 K N 0.210 120.575 120.400 -0.059 0.000 2.074 704 K HA -0.097 4.224 4.320 0.002 0.000 0.209 704 K C 2.353 178.910 176.600 -0.071 0.000 1.048 704 K CA 2.261 58.519 56.287 -0.048 0.000 0.926 704 K CB -1.494 30.998 32.500 -0.013 0.000 0.713 704 K HN 0.425 nan 8.250 nan 0.000 0.444 705 A N 0.607 123.387 122.820 -0.067 0.000 1.873 705 A HA 0.073 4.394 4.320 0.002 0.000 0.215 705 A C 2.508 180.037 177.584 -0.091 0.000 1.186 705 A CA 1.451 53.458 52.037 -0.050 0.000 0.616 705 A CB -0.312 18.675 19.000 -0.021 0.000 0.823 705 A HN 0.440 nan 8.150 nan 0.000 0.442 706 L N 0.399 121.518 121.223 -0.173 0.000 2.079 706 L HA -0.218 4.122 4.340 0.002 0.000 0.210 706 L C 3.102 179.823 176.870 -0.248 0.000 1.081 706 L CA 1.730 56.434 54.840 -0.226 0.000 0.752 706 L CB -0.400 41.453 42.059 -0.343 0.000 0.896 706 L HN 0.661 nan 8.230 nan 0.000 0.433 707 S N -0.149 115.348 115.700 -0.339 0.000 2.355 707 S HA -0.149 4.322 4.470 0.002 0.000 0.222 707 S C 2.205 176.794 174.600 -0.017 0.000 1.031 707 S CA 0.786 58.922 58.200 -0.106 0.000 0.993 707 S CB -0.398 62.801 63.200 -0.000 0.000 0.859 707 S HN 0.335 nan 8.310 nan 0.000 0.453 708 A N 2.038 124.842 122.820 -0.027 0.000 1.892 708 A HA -0.022 4.299 4.320 0.002 0.000 0.218 708 A C 2.263 179.855 177.584 0.014 0.000 1.188 708 A CA 1.794 53.834 52.037 0.005 0.000 0.631 708 A CB -0.987 18.018 19.000 0.007 0.000 0.822 708 A HN 0.627 nan 8.150 nan 0.000 0.447 709 I N -0.485 120.087 120.570 0.004 0.000 2.163 709 I HA -0.254 3.917 4.170 0.002 0.000 0.240 709 I C 2.987 179.118 176.117 0.023 0.000 1.081 709 I CA 1.109 62.417 61.300 0.015 0.000 1.353 709 I CB -0.373 37.632 38.000 0.008 0.000 1.054 709 I HN 0.348 nan 8.210 nan 0.000 0.407 710 A N 0.116 122.950 122.820 0.024 0.000 1.978 710 A HA -0.304 4.017 4.320 0.002 0.000 0.220 710 A C 1.961 179.574 177.584 0.049 0.000 1.170 710 A CA 2.278 54.343 52.037 0.047 0.000 0.636 710 A CB -0.730 18.319 19.000 0.081 0.000 0.810 710 A HN 0.450 nan 8.150 nan 0.000 0.448 711 D N 0.032 120.460 120.400 0.047 0.000 2.178 711 D HA -0.117 4.524 4.640 0.002 0.000 0.201 711 D C 1.428 177.752 176.300 0.040 0.000 0.980 711 D CA 1.335 55.363 54.000 0.046 0.000 0.842 711 D CB -0.227 40.600 40.800 0.044 0.000 0.948 711 D HN 0.447 nan 8.370 nan 0.000 0.472 712 L N -1.265 119.981 121.223 0.038 0.000 2.645 712 L HA 0.229 4.570 4.340 0.002 0.000 0.235 712 L C 1.450 178.342 176.870 0.038 0.000 1.150 712 L CA 0.411 55.275 54.840 0.040 0.000 0.911 712 L CB -0.740 41.344 42.059 0.042 0.000 1.077 712 L HN -0.020 nan 8.230 nan 0.000 0.438 713 L N 0.229 121.473 121.223 0.035 0.000 2.478 713 L HA 0.010 4.351 4.340 0.002 0.000 0.223 713 L C 1.890 178.776 176.870 0.026 0.000 1.140 713 L CA 1.108 55.966 54.840 0.030 0.000 0.842 713 L CB -0.447 41.630 42.059 0.030 0.000 0.953 713 L HN 0.641 nan 8.230 nan 0.000 0.452 714 T N -4.383 110.187 114.554 0.027 0.000 3.176 714 T HA 0.058 4.409 4.350 0.002 0.000 0.263 714 T C 0.693 175.404 174.700 0.019 0.000 1.021 714 T CA -0.479 61.633 62.100 0.020 0.000 0.905 714 T CB -0.302 68.579 68.868 0.021 0.000 1.057 714 T HN 0.084 nan 8.240 nan 0.000 0.558 715 N N 1.913 120.630 118.700 0.029 0.000 2.508 715 N HA 0.017 4.758 4.740 0.002 0.000 0.264 715 N C 0.952 176.466 175.510 0.006 0.000 1.216 715 N CA 0.061 53.135 53.050 0.040 0.000 0.943 715 N CB 1.271 39.802 38.487 0.074 0.000 1.113 715 N HN 0.462 nan 8.380 nan 0.000 0.447 716 E N 1.753 121.932 120.200 -0.035 0.000 2.204 716 E HA -0.159 4.192 4.350 0.002 0.000 0.195 716 E C -0.295 176.146 176.600 -0.264 0.000 0.990 716 E CA 0.925 57.219 56.400 -0.175 0.000 0.821 716 E CB 0.106 29.639 29.700 -0.278 0.000 0.750 716 E HN 0.546 nan 8.360 nan 0.000 0.477 717 H N 0.839 119.916 119.070 0.011 0.000 2.594 717 H HA 0.043 4.600 4.556 0.002 0.000 0.304 717 H C 0.690 176.024 175.328 0.009 0.000 1.068 717 H CA -0.091 55.963 56.048 0.010 0.000 1.308 717 H CB 1.582 31.351 29.762 0.012 0.000 1.409 717 H HN 0.277 nan 8.280 nan 0.000 0.460 718 E N 4.076 124.332 120.200 0.093 0.000 2.086 718 E HA -0.249 4.102 4.350 0.002 0.000 0.200 718 E C 1.542 178.177 176.600 0.058 0.000 1.012 718 E CA 1.670 58.103 56.400 0.056 0.000 0.812 718 E CB 0.262 29.986 29.700 0.039 0.000 0.743 718 E HN 0.638 nan 8.360 nan 0.000 0.453 719 R N 0.265 120.807 120.500 0.069 0.000 2.120 719 R HA -0.114 4.227 4.340 0.002 0.000 0.234 719 R C 2.609 178.934 176.300 0.040 0.000 1.123 719 R CA 1.428 57.554 56.100 0.043 0.000 0.975 719 R CB -0.877 29.442 30.300 0.031 0.000 0.866 719 R HN 0.249 nan 8.270 nan 0.000 0.446 720 V N 0.613 120.565 119.914 0.062 0.000 2.488 720 V HA -0.108 4.013 4.120 0.002 0.000 0.246 720 V C 2.078 178.200 176.094 0.046 0.000 1.046 720 V CA 1.199 63.530 62.300 0.052 0.000 1.053 720 V CB -0.029 31.833 31.823 0.065 0.000 0.679 720 V HN 0.140 nan 8.190 nan 0.000 0.458 721 V N 0.782 120.726 119.914 0.051 0.000 2.282 721 V HA -0.313 3.808 4.120 0.002 0.000 0.249 721 V C 2.662 178.774 176.094 0.029 0.000 1.057 721 V CA 2.846 65.168 62.300 0.037 0.000 1.032 721 V CB -1.003 30.839 31.823 0.031 0.000 0.645 721 V HN 0.669 nan 8.190 nan 0.000 0.447 722 K N 0.045 120.461 120.400 0.027 0.000 2.057 722 K HA -0.184 4.137 4.320 0.002 0.000 0.207 722 K C 2.250 178.861 176.600 0.018 0.000 1.049 722 K CA 1.485 57.784 56.287 0.020 0.000 0.931 722 K CB -0.354 32.156 32.500 0.017 0.000 0.714 722 K HN 0.428 nan 8.250 nan 0.000 0.440 723 A N 1.271 124.101 122.820 0.017 0.000 1.892 723 A HA -0.204 4.117 4.320 0.002 0.000 0.218 723 A C 2.355 179.947 177.584 0.014 0.000 1.188 723 A CA 2.208 54.252 52.037 0.011 0.000 0.631 723 A CB -1.014 17.990 19.000 0.006 0.000 0.822 723 A HN 0.504 nan 8.150 nan 0.000 0.447 724 A N -0.594 122.237 122.820 0.019 0.000 1.873 724 A HA -0.196 4.125 4.320 0.002 0.000 0.218 724 A C 2.506 180.103 177.584 0.021 0.000 1.193 724 A CA 2.674 54.724 52.037 0.021 0.000 0.629 724 A CB -1.315 17.701 19.000 0.026 0.000 0.826 724 A HN 0.795 nan 8.150 nan 0.000 0.447 725 S N -0.594 115.119 115.700 0.022 0.000 2.377 725 S HA -0.153 4.318 4.470 0.002 0.000 0.224 725 S C 2.129 176.741 174.600 0.020 0.000 1.042 725 S CA 2.418 60.631 58.200 0.021 0.000 1.086 725 S CB -1.127 62.085 63.200 0.019 0.000 0.995 725 S HN 0.865 nan 8.310 nan 0.000 0.428 726 G N 1.033 109.845 108.800 0.020 0.000 2.476 726 G HA2 -0.098 3.863 3.960 0.002 0.000 0.218 726 G HA3 -0.098 3.863 3.960 0.002 0.000 0.218 726 G C 1.736 176.650 174.900 0.022 0.000 1.164 726 G CA 1.439 46.552 45.100 0.023 0.000 0.768 726 G HN 0.844 nan 8.290 nan 0.000 0.560 727 A N 0.878 123.710 122.820 0.020 0.000 1.842 727 A HA -0.056 4.265 4.320 0.002 0.000 0.217 727 A C 2.481 180.078 177.584 0.020 0.000 1.206 727 A CA 1.742 53.791 52.037 0.019 0.000 0.630 727 A CB -0.771 18.238 19.000 0.014 0.000 0.839 727 A HN 0.363 nan 8.150 nan 0.000 0.447 728 L N -1.019 120.216 121.223 0.021 0.000 2.013 728 L HA -0.258 4.082 4.340 0.002 0.000 0.212 728 L C 2.827 179.710 176.870 0.021 0.000 1.073 728 L CA 2.098 56.951 54.840 0.022 0.000 0.753 728 L CB -0.529 41.546 42.059 0.026 0.000 0.890 728 L HN 0.503 nan 8.230 nan 0.000 0.432 729 R N 0.096 120.608 120.500 0.020 0.000 2.105 729 R HA -0.181 4.160 4.340 0.002 0.000 0.239 729 R C 2.116 178.424 176.300 0.015 0.000 1.135 729 R CA 1.697 57.807 56.100 0.017 0.000 0.967 729 R CB -0.123 30.187 30.300 0.017 0.000 0.861 729 R HN 0.383 nan 8.270 nan 0.000 0.442 730 N N 0.673 119.382 118.700 0.016 0.000 2.188 730 N HA -0.120 4.621 4.740 0.002 0.000 0.184 730 N C 1.777 177.294 175.510 0.012 0.000 1.018 730 N CA 1.061 54.119 53.050 0.013 0.000 0.858 730 N CB -0.191 38.307 38.487 0.018 0.000 0.989 730 N HN 0.245 nan 8.380 nan 0.000 0.426 731 L N 0.303 121.536 121.223 0.016 0.000 2.131 731 L HA -0.089 4.252 4.340 0.002 0.000 0.210 731 L C 2.125 179.002 176.870 0.012 0.000 1.092 731 L CA 1.004 55.853 54.840 0.015 0.000 0.759 731 L CB -0.400 41.669 42.059 0.018 0.000 0.903 731 L HN 0.119 nan 8.230 nan 0.000 0.435 732 A N -0.683 122.144 122.820 0.013 0.000 2.119 732 A HA -0.051 4.270 4.320 0.002 0.000 0.217 732 A C 2.310 179.897 177.584 0.006 0.000 1.153 732 A CA 0.778 52.822 52.037 0.012 0.000 0.692 732 A CB -0.475 18.534 19.000 0.014 0.000 0.799 732 A HN 0.179 nan 8.150 nan 0.000 0.458 733 V N 1.551 121.466 119.914 0.002 0.000 2.332 733 V HA -0.206 3.915 4.120 0.002 0.000 0.248 733 V C 1.594 177.684 176.094 -0.006 0.000 1.055 733 V CA 2.291 64.590 62.300 -0.003 0.000 1.038 733 V CB -0.545 31.275 31.823 -0.006 0.000 0.651 733 V HN 0.883 nan 8.190 nan 0.000 0.450 734 D N -0.881 119.513 120.400 -0.009 0.000 2.623 734 D HA 0.284 4.925 4.640 0.002 0.000 0.252 734 D C 0.423 176.718 176.300 -0.007 0.000 1.294 734 D CA 0.222 54.214 54.000 -0.013 0.000 0.824 734 D CB -0.137 40.648 40.800 -0.026 0.000 1.070 734 D HN 0.327 nan 8.370 nan 0.000 0.487 735 A N 0.880 123.700 122.820 0.000 0.000 2.587 735 A HA 0.136 4.457 4.320 0.002 0.000 0.235 735 A C 0.856 178.444 177.584 0.006 0.000 1.044 735 A CA 0.091 52.132 52.037 0.007 0.000 0.754 735 A CB 0.144 19.152 19.000 0.013 0.000 0.968 735 A HN 0.315 nan 8.150 nan 0.000 0.509 736 R N 0.897 121.403 120.500 0.009 0.000 2.629 736 R HA 0.284 4.625 4.340 0.002 0.000 0.386 736 R C 0.352 176.660 176.300 0.012 0.000 1.071 736 R CA 0.641 56.745 56.100 0.008 0.000 1.104 736 R CB 0.111 30.415 30.300 0.007 0.000 1.370 736 R HN 0.889 nan 8.270 nan 0.000 0.574 737 N N 0.433 119.143 118.700 0.016 0.000 2.725 737 N HA 0.135 4.876 4.740 0.002 0.000 0.225 737 N C 0.681 176.205 175.510 0.024 0.000 1.465 737 N CA 0.227 53.289 53.050 0.020 0.000 0.830 737 N CB 0.439 38.940 38.487 0.024 0.000 1.460 737 N HN 0.150 nan 8.380 nan 0.000 0.538 738 K N 0.168 120.579 120.400 0.019 0.000 2.207 738 K HA -0.277 4.044 4.320 0.002 0.000 0.208 738 K C 1.806 178.422 176.600 0.026 0.000 1.046 738 K CA 2.495 58.794 56.287 0.020 0.000 0.929 738 K CB -0.720 31.789 32.500 0.014 0.000 0.720 738 K HN 0.936 nan 8.250 nan 0.000 0.463 739 E N 0.629 120.843 120.200 0.024 0.000 2.007 739 E HA -0.197 4.153 4.350 0.002 0.000 0.203 739 E C 1.929 178.555 176.600 0.043 0.000 1.020 739 E CA 1.856 58.271 56.400 0.025 0.000 0.845 739 E CB -0.575 29.137 29.700 0.021 0.000 0.779 739 E HN 0.483 nan 8.360 nan 0.000 0.466 740 L N -0.062 121.198 121.223 0.062 0.000 1.997 740 L HA -0.224 4.117 4.340 0.002 0.000 0.216 740 L C 2.867 179.836 176.870 0.165 0.000 1.074 740 L CA 2.024 56.936 54.840 0.121 0.000 0.763 740 L CB -0.486 41.636 42.059 0.104 0.000 0.890 740 L HN 0.422 nan 8.230 nan 0.000 0.434 741 I N -0.770 119.861 120.570 0.102 0.000 2.163 741 I HA -0.221 3.950 4.170 0.002 0.000 0.240 741 I C 2.401 178.572 176.117 0.089 0.000 1.081 741 I CA 1.600 62.957 61.300 0.095 0.000 1.353 741 I CB -0.466 37.567 38.000 0.054 0.000 1.054 741 I HN 0.290 nan 8.210 nan 0.000 0.407 742 G N 0.534 109.368 108.800 0.056 0.000 2.513 742 G HA2 -0.448 3.513 3.960 0.002 0.000 0.219 742 G HA3 -0.448 3.513 3.960 0.002 0.000 0.219 742 G C 1.840 176.757 174.900 0.028 0.000 1.160 742 G CA 1.778 46.900 45.100 0.036 0.000 0.767 742 G HN 0.488 nan 8.290 nan 0.000 0.571 743 K N 0.173 120.582 120.400 0.015 0.000 2.020 743 K HA -0.207 4.114 4.320 0.002 0.000 0.212 743 K C 2.275 178.826 176.600 -0.081 0.000 1.050 743 K CA 2.009 58.261 56.287 -0.057 0.000 0.929 743 K CB -1.232 31.200 32.500 -0.113 0.000 0.714 743 K HN 0.623 nan 8.250 nan 0.000 0.443 744 H N -1.082 117.995 119.070 0.011 0.000 2.482 744 H HA 0.277 4.834 4.556 0.002 0.000 0.286 744 H C 2.474 177.809 175.328 0.012 0.000 1.017 744 H CA 1.092 57.147 56.048 0.012 0.000 1.322 744 H CB 0.170 29.941 29.762 0.014 0.000 1.426 744 H HN 0.593 nan 8.280 nan 0.000 0.546 745 A N 1.585 124.481 122.820 0.126 0.000 1.843 745 A HA -0.041 4.280 4.320 0.002 0.000 0.213 745 A C 2.331 179.943 177.584 0.046 0.000 1.239 745 A CA 0.464 52.547 52.037 0.076 0.000 0.606 745 A CB -0.505 18.531 19.000 0.059 0.000 0.903 745 A HN 0.097 nan 8.150 nan 0.000 0.455 746 I N 0.813 121.402 120.570 0.032 0.000 2.103 746 I HA -0.254 3.917 4.170 0.002 0.000 0.241 746 I C -0.243 175.882 176.117 0.013 0.000 1.036 746 I CA 2.324 63.635 61.300 0.018 0.000 1.300 746 I CB -2.846 35.160 38.000 0.011 0.000 1.010 746 I HN 0.171 nan 8.210 nan 0.000 0.406 747 P HA -0.202 nan 4.420 nan 0.000 0.218 747 P C 1.437 178.744 177.300 0.011 0.000 1.165 747 P CA 1.969 65.072 63.100 0.004 0.000 0.922 747 P CB -0.234 31.465 31.700 -0.002 0.000 0.794 748 N N -1.075 117.637 118.700 0.020 0.000 2.207 748 N HA -0.028 4.713 4.740 0.002 0.000 0.182 748 N C 1.905 177.428 175.510 0.020 0.000 1.020 748 N CA 0.776 53.839 53.050 0.022 0.000 0.858 748 N CB -0.549 37.957 38.487 0.032 0.000 0.991 748 N HN 0.146 nan 8.380 nan 0.000 0.427 749 L N 1.151 122.387 121.223 0.022 0.000 2.129 749 L HA -0.168 4.173 4.340 0.002 0.000 0.212 749 L C 2.279 179.157 176.870 0.014 0.000 1.087 749 L CA 0.969 55.820 54.840 0.019 0.000 0.757 749 L CB -0.262 41.810 42.059 0.020 0.000 0.896 749 L HN 0.007 nan 8.230 nan 0.000 0.434 750 V N 0.029 119.950 119.914 0.012 0.000 2.273 750 V HA -0.235 3.886 4.120 0.002 0.000 0.242 750 V C 2.856 178.954 176.094 0.007 0.000 1.035 750 V CA 2.121 64.426 62.300 0.008 0.000 1.013 750 V CB -0.763 31.064 31.823 0.006 0.000 0.652 750 V HN 0.487 nan 8.190 nan 0.000 0.452 751 K N 0.103 120.507 120.400 0.007 0.000 2.587 751 K HA -0.244 4.077 4.320 0.002 0.000 0.196 751 K C 1.484 178.087 176.600 0.005 0.000 1.046 751 K CA 1.982 58.273 56.287 0.006 0.000 0.930 751 K CB -0.974 31.530 32.500 0.007 0.000 0.771 751 K HN 0.579 nan 8.250 nan 0.000 0.492 752 N N -1.120 117.584 118.700 0.007 0.000 2.254 752 N HA 0.251 4.992 4.740 0.002 0.000 0.190 752 N C 0.075 175.588 175.510 0.004 0.000 1.107 752 N CA -0.031 53.023 53.050 0.006 0.000 0.869 752 N CB 0.127 38.620 38.487 0.009 0.000 0.983 752 N HN 0.476 nan 8.380 nan 0.000 0.487 765 S N 0.616 116.318 115.700 0.003 0.000 2.634 765 S HA 0.475 4.946 4.470 0.002 0.000 0.254 765 S C 1.402 176.003 174.600 0.003 0.000 1.299 765 S CA 1.698 59.900 58.200 0.003 0.000 0.974 765 S CB 1.122 64.324 63.200 0.004 0.000 1.001 765 S HN 2.350 nan 8.310 nan 0.000 0.584 766 E N 0.211 120.412 120.200 0.002 0.000 2.102 766 E HA 0.013 4.364 4.350 0.002 0.000 0.190 766 E C 1.628 178.230 176.600 0.003 0.000 0.971 766 E CA 1.307 57.708 56.400 0.002 0.000 0.821 766 E CB -1.342 28.358 29.700 0.000 0.000 0.777 766 E HN 0.868 nan 8.360 nan 0.000 0.460 767 D N -0.376 120.025 120.400 0.003 0.000 2.144 767 D HA -0.114 4.527 4.640 0.002 0.000 0.199 767 D C 2.096 178.400 176.300 0.006 0.000 0.984 767 D CA 1.874 55.876 54.000 0.004 0.000 0.834 767 D CB -0.053 40.748 40.800 0.002 0.000 0.955 767 D HN 0.357 nan 8.370 nan 0.000 0.465 768 T N -0.281 114.277 114.554 0.007 0.000 2.635 768 T HA -0.233 4.118 4.350 0.002 0.000 0.267 768 T C 2.173 176.878 174.700 0.008 0.000 1.040 768 T CA 2.010 64.115 62.100 0.009 0.000 1.156 768 T CB -0.850 68.024 68.868 0.010 0.000 0.863 768 T HN 0.247 nan 8.240 nan 0.000 0.430 769 V N 1.758 121.676 119.914 0.006 0.000 2.252 769 V HA -0.156 3.965 4.120 0.002 0.000 0.249 769 V C 2.416 178.514 176.094 0.007 0.000 1.056 769 V CA 2.244 64.548 62.300 0.006 0.000 1.022 769 V CB -0.931 30.895 31.823 0.004 0.000 0.641 769 V HN 0.479 nan 8.190 nan 0.000 0.445 770 I N 0.129 120.703 120.570 0.006 0.000 2.248 770 I HA -0.308 3.863 4.170 0.002 0.000 0.248 770 I C 2.794 178.916 176.117 0.009 0.000 1.107 770 I CA 2.134 63.438 61.300 0.007 0.000 1.373 770 I CB -0.338 37.666 38.000 0.006 0.000 1.055 770 I HN 0.548 nan 8.210 nan 0.000 0.418 771 S N 1.180 116.886 115.700 0.010 0.000 2.345 771 S HA -0.135 4.336 4.470 0.002 0.000 0.220 771 S C 2.073 176.680 174.600 0.013 0.000 1.031 771 S CA 1.169 59.376 58.200 0.012 0.000 0.996 771 S CB -0.262 62.946 63.200 0.013 0.000 0.882 771 S HN 0.329 nan 8.310 nan 0.000 0.445 772 I N 1.679 122.256 120.570 0.012 0.000 2.315 772 I HA -0.207 3.964 4.170 0.002 0.000 0.251 772 I C 2.776 178.900 176.117 0.011 0.000 1.125 772 I CA 1.484 62.791 61.300 0.013 0.000 1.392 772 I CB -0.654 37.353 38.000 0.012 0.000 1.065 772 I HN 0.408 nan 8.210 nan 0.000 0.424 773 L N -0.420 120.809 121.223 0.010 0.000 2.102 773 L HA -0.075 4.266 4.340 0.002 0.000 0.202 773 L C 2.058 178.933 176.870 0.009 0.000 1.076 773 L CA 2.236 57.081 54.840 0.008 0.000 0.761 773 L CB -1.908 40.155 42.059 0.007 0.000 0.921 773 L HN 0.212 nan 8.230 nan 0.000 0.444 774 N N -0.685 118.021 118.700 0.009 0.000 2.272 774 N HA -0.145 4.596 4.740 0.002 0.000 0.185 774 N C 1.780 177.297 175.510 0.011 0.000 1.014 774 N CA 1.719 54.774 53.050 0.010 0.000 0.870 774 N CB -0.197 38.297 38.487 0.010 0.000 0.975 774 N HN 0.662 nan 8.380 nan 0.000 0.433 775 T N 0.120 114.682 114.554 0.012 0.000 2.770 775 T HA 0.061 4.412 4.350 0.002 0.000 0.258 775 T C 1.809 176.518 174.700 0.014 0.000 1.039 775 T CA 0.368 62.476 62.100 0.014 0.000 1.143 775 T CB -0.133 68.745 68.868 0.016 0.000 0.866 775 T HN 0.051 nan 8.240 nan 0.000 0.428 776 I N 2.211 122.789 120.570 0.013 0.000 2.145 776 I HA -0.237 3.934 4.170 0.002 0.000 0.244 776 I C 2.330 178.453 176.117 0.010 0.000 1.075 776 I CA 1.263 62.570 61.300 0.012 0.000 1.332 776 I CB -0.391 37.616 38.000 0.010 0.000 1.033 776 I HN 0.207 nan 8.210 nan 0.000 0.410 777 N N 0.486 119.191 118.700 0.009 0.000 2.039 777 N HA -0.274 4.467 4.740 0.002 0.000 0.193 777 N C 1.877 177.391 175.510 0.008 0.000 1.044 777 N CA 1.770 54.825 53.050 0.008 0.000 0.847 777 N CB -0.221 38.270 38.487 0.007 0.000 1.030 777 N HN 0.286 nan 8.380 nan 0.000 0.422 778 E N -0.359 119.846 120.200 0.009 0.000 2.265 778 E HA -0.063 4.287 4.350 0.002 0.000 0.196 778 E C 1.701 178.307 176.600 0.009 0.000 0.996 778 E CA 0.531 56.936 56.400 0.008 0.000 0.832 778 E CB -0.257 29.448 29.700 0.008 0.000 0.756 778 E HN 0.255 nan 8.360 nan 0.000 0.491 779 V N 1.139 121.060 119.914 0.012 0.000 2.453 779 V HA -0.127 3.993 4.120 0.002 0.000 0.247 779 V C 1.714 177.815 176.094 0.012 0.000 1.048 779 V CA 1.665 63.974 62.300 0.014 0.000 1.049 779 V CB -0.545 31.289 31.823 0.017 0.000 0.672 779 V HN 0.485 nan 8.190 nan 0.000 0.457 780 I N -1.096 119.480 120.570 0.010 0.000 2.682 780 I HA 0.707 4.878 4.170 0.002 0.000 0.302 780 I C 0.078 176.199 176.117 0.006 0.000 1.180 780 I CA -0.399 60.906 61.300 0.008 0.000 1.146 780 I CB 0.004 38.008 38.000 0.007 0.000 1.756 780 I HN 0.050 nan 8.210 nan 0.000 0.559 810 E N 0.935 121.135 120.200 -0.000 0.000 2.002 810 E HA 0.046 4.397 4.350 0.002 0.000 0.196 810 E C 2.410 179.010 176.600 0.001 0.000 0.974 810 E CA 1.681 58.081 56.400 0.000 0.000 0.853 810 E CB -0.866 28.834 29.700 -0.000 0.000 0.808 810 E HN 0.803 nan 8.360 nan 0.000 0.492 811 K N 1.582 121.982 120.400 0.001 0.000 2.360 811 K HA -0.176 4.145 4.320 0.002 0.000 0.201 811 K C 1.938 178.539 176.600 0.002 0.000 1.046 811 K CA 1.840 58.128 56.287 0.001 0.000 0.940 811 K CB -0.639 31.862 32.500 0.001 0.000 0.748 811 K HN 0.347 nan 8.250 nan 0.000 0.465 812 E N -0.063 120.138 120.200 0.002 0.000 1.999 812 E HA -0.100 4.251 4.350 0.002 0.000 0.194 812 E C 2.052 178.654 176.600 0.002 0.000 0.995 812 E CA 1.243 57.645 56.400 0.002 0.000 0.825 812 E CB -0.208 29.494 29.700 0.002 0.000 0.777 812 E HN 0.243 nan 8.360 nan 0.000 0.459 813 V N 1.286 121.201 119.914 0.002 0.000 2.594 813 V HA -0.281 3.840 4.120 0.002 0.000 0.253 813 V C 2.685 178.780 176.094 0.002 0.000 1.069 813 V CA 2.179 64.480 62.300 0.002 0.000 1.082 813 V CB -1.317 30.507 31.823 0.001 0.000 0.680 813 V HN 0.344 nan 8.190 nan 0.000 0.469 814 R N 0.425 120.926 120.500 0.002 0.000 2.081 814 R HA -0.067 4.274 4.340 0.002 0.000 0.235 814 R C 2.373 178.675 176.300 0.002 0.000 1.131 814 R CA 2.068 58.169 56.100 0.002 0.000 0.960 814 R CB -1.405 28.896 30.300 0.001 0.000 0.856 814 R HN 0.623 nan 8.270 nan 0.000 0.436 815 A N 0.779 123.601 122.820 0.003 0.000 1.873 815 A HA 0.257 4.578 4.320 0.002 0.000 0.215 815 A C 2.840 180.426 177.584 0.004 0.000 1.186 815 A CA 1.950 53.989 52.037 0.004 0.000 0.616 815 A CB -1.006 17.996 19.000 0.004 0.000 0.823 815 A HN 1.115 nan 8.150 nan 0.000 0.442 816 A N -0.204 122.618 122.820 0.003 0.000 2.093 816 A HA 0.024 4.345 4.320 0.002 0.000 0.222 816 A C 2.368 179.953 177.584 0.003 0.000 1.162 816 A CA 2.271 54.310 52.037 0.003 0.000 0.655 816 A CB -0.875 18.127 19.000 0.003 0.000 0.805 816 A HN 1.090 nan 8.150 nan 0.000 0.461 817 A N -0.625 122.197 122.820 0.002 0.000 1.873 817 A HA 0.188 4.509 4.320 0.002 0.000 0.215 817 A C 2.466 180.051 177.584 0.002 0.000 1.186 817 A CA 2.205 54.243 52.037 0.002 0.000 0.616 817 A CB -1.150 17.851 19.000 0.002 0.000 0.823 817 A HN 1.297 nan 8.150 nan 0.000 0.442 818 L N -0.335 120.890 121.223 0.003 0.000 2.131 818 L HA 0.182 4.523 4.340 0.002 0.000 0.210 818 L C 2.892 179.764 176.870 0.003 0.000 1.092 818 L CA 2.681 57.522 54.840 0.003 0.000 0.759 818 L CB -2.145 39.916 42.059 0.003 0.000 0.903 818 L HN 0.623 nan 8.230 nan 0.000 0.435 819 V N -1.350 118.566 119.914 0.004 0.000 2.283 819 V HA -0.145 3.976 4.120 0.002 0.000 0.243 819 V C 2.585 178.681 176.094 0.003 0.000 1.039 819 V CA 2.314 64.617 62.300 0.004 0.000 1.016 819 V CB -0.508 31.318 31.823 0.005 0.000 0.650 819 V HN 0.554 nan 8.190 nan 0.000 0.449 820 L N -0.438 120.786 121.223 0.003 0.000 2.131 820 L HA -0.251 4.090 4.340 0.002 0.000 0.210 820 L C 2.749 179.620 176.870 0.002 0.000 1.092 820 L CA 2.027 56.868 54.840 0.002 0.000 0.759 820 L CB -0.350 41.710 42.059 0.002 0.000 0.903 820 L HN 0.754 nan 8.230 nan 0.000 0.435 821 Q N -0.275 119.526 119.800 0.002 0.000 2.084 821 Q HA -0.209 4.132 4.340 0.002 0.000 0.202 821 Q C 1.911 177.912 176.000 0.002 0.000 0.978 821 Q CA 2.250 58.054 55.803 0.002 0.000 0.844 821 Q CB -0.030 28.709 28.738 0.002 0.000 0.898 821 Q HN 0.400 nan 8.270 nan 0.000 0.426 822 T N 0.853 115.409 114.554 0.002 0.000 2.915 822 T HA -0.023 4.328 4.350 0.002 0.000 0.269 822 T C 0.742 175.443 174.700 0.002 0.000 1.071 822 T CA 0.520 62.621 62.100 0.002 0.000 1.132 822 T CB -0.117 68.752 68.868 0.003 0.000 0.878 822 T HN 0.127 nan 8.240 nan 0.000 0.479 823 I N 0.000 120.571 120.570 0.002 0.000 2.984 823 I HA 0.000 4.171 4.170 0.002 0.000 0.288 823 I CA 0.000 61.301 61.300 0.002 0.000 1.566 823 I CB 0.000 38.001 38.000 0.002 0.000 1.214 823 I HN 0.000 nan 8.210 nan 0.000 0.494