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 1i5a_1_B DATA FIRST_RESID 353 DATA SEQUENCE SHMVPISFVF NRFPRMVRDL AKKMNKEVNF IMRGEDTELD RTFVEEIGEP DATA SEQUENCE LLHLLRNAID HGIEPKEERI AKGKPPIGTL ILSARHEGNN VVIEVEDDGR DATA SEQUENCE GIDKEKIIRK AIEKGLIDES KAATLSDQEI LNFLFVPGFS TXXXXXXXXX DATA SEQUENCE XXVGMDVVKN VVESLNGSIS IESEKDKGTK VTIRLPLT 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 353 S HA 0.000 nan 4.470 nan 0.000 0.327 353 S C 0.000 174.498 174.600 -0.170 0.000 1.055 353 S CA 0.000 58.116 58.200 -0.140 0.000 1.107 353 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 354 H N 1.343 120.356 119.070 -0.096 0.000 3.026 354 H HA 0.422 4.978 4.556 0.001 0.000 0.289 354 H C 0.191 175.454 175.328 -0.108 0.000 1.022 354 H CA 0.488 56.483 56.048 -0.089 0.000 1.477 354 H CB 0.137 29.846 29.762 -0.088 0.000 1.510 354 H HN 0.361 nan 8.280 nan 0.000 0.535 355 M N 3.267 122.871 119.600 0.007 0.000 2.537 355 M HA 0.495 4.975 4.480 0.001 0.000 0.324 355 M C -0.289 176.018 176.300 0.012 0.000 1.187 355 M CA -1.080 54.214 55.300 -0.010 0.000 0.993 355 M CB 1.982 34.582 32.600 -0.000 0.000 1.666 355 M HN 0.432 nan 8.290 nan 0.000 0.461 356 V N -0.413 119.514 119.914 0.023 0.000 3.012 356 V HA 0.693 4.813 4.120 0.001 0.000 0.307 356 V C -2.865 173.311 176.094 0.137 0.000 1.166 356 V CA -1.944 60.406 62.300 0.085 0.000 0.974 356 V CB 1.994 33.808 31.823 -0.015 0.000 1.040 356 V HN 0.702 nan 8.190 nan 0.000 0.428 357 P HA 0.195 nan 4.420 nan 0.000 0.266 357 P C 0.838 178.175 177.300 0.061 0.000 1.195 357 P CA 0.162 63.299 63.100 0.060 0.000 0.768 357 P CB 1.291 32.987 31.700 -0.006 0.000 0.838 358 I N 2.364 122.870 120.570 -0.106 0.000 3.241 358 I HA -0.220 3.951 4.170 0.001 0.000 0.280 358 I C 1.888 177.808 176.117 -0.328 0.000 1.320 358 I CA 0.920 62.082 61.300 -0.229 0.000 1.413 358 I CB -0.043 37.681 38.000 -0.460 0.000 1.060 358 I HN 0.342 nan 8.210 nan 0.000 0.500 359 S N 0.315 115.866 115.700 -0.248 0.000 2.419 359 S HA -0.194 4.276 4.470 0.001 0.000 0.233 359 S C 1.701 176.206 174.600 -0.159 0.000 1.016 359 S CA 0.870 58.944 58.200 -0.210 0.000 0.974 359 S CB -0.827 62.222 63.200 -0.252 0.000 0.786 359 S HN 0.445 nan 8.310 nan 0.000 0.492 360 F N 1.626 121.535 119.950 -0.068 0.000 2.269 360 F HA -0.004 4.524 4.527 0.001 0.000 0.301 360 F C 2.327 178.101 175.800 -0.042 0.000 1.082 360 F CA 0.650 58.625 58.000 -0.041 0.000 1.360 360 F CB -0.353 38.629 39.000 -0.029 0.000 1.041 360 F HN 0.104 nan 8.300 nan 0.000 0.512 361 V N -1.721 118.275 119.914 0.137 0.000 2.492 361 V HA -0.154 3.966 4.120 0.001 0.000 0.241 361 V C 2.042 178.096 176.094 -0.068 0.000 1.041 361 V CA 0.981 63.342 62.300 0.101 0.000 1.057 361 V CB -0.587 31.394 31.823 0.264 0.000 0.711 361 V HN 0.079 nan 8.190 nan 0.000 0.468 362 F N 1.159 120.978 119.950 -0.220 0.000 2.206 362 F HA -0.029 4.498 4.527 0.000 0.000 0.298 362 F C 2.368 178.017 175.800 -0.252 0.000 1.090 362 F CA 0.457 58.322 58.000 -0.224 0.000 1.323 362 F CB -1.319 37.714 39.000 0.054 0.000 1.028 362 F HN 0.185 nan 8.300 nan 0.000 0.492 363 N N 1.024 119.729 118.700 0.008 0.000 2.096 363 N HA -0.253 4.487 4.740 0.001 0.000 0.195 363 N C 1.872 177.364 175.510 -0.031 0.000 1.017 363 N CA 1.815 54.854 53.050 -0.018 0.000 0.870 363 N CB -0.474 37.972 38.487 -0.067 0.000 1.024 363 N HN 0.447 nan 8.380 nan 0.000 0.434 364 R N -0.470 119.945 120.500 -0.142 0.000 2.276 364 R HA 0.097 4.438 4.340 0.001 0.000 0.203 364 R C 1.878 178.215 176.300 0.062 0.000 1.017 364 R CA 0.426 56.485 56.100 -0.067 0.000 1.010 364 R CB -0.647 29.600 30.300 -0.088 0.000 0.900 364 R HN 0.218 nan 8.270 nan 0.000 0.469 365 F N 1.850 121.861 119.950 0.101 0.000 2.146 365 F HA 0.025 4.552 4.527 0.000 0.000 0.298 365 F C -0.457 175.351 175.800 0.014 0.000 1.096 365 F CA -0.093 57.933 58.000 0.043 0.000 1.275 365 F CB -0.986 38.068 39.000 0.090 0.000 1.008 365 F HN 0.058 nan 8.300 nan 0.000 0.480 366 P HA -0.242 nan 4.420 nan 0.000 0.216 366 P C 1.363 178.734 177.300 0.119 0.000 1.157 366 P CA 1.807 65.098 63.100 0.318 0.000 0.880 366 P CB -0.161 31.710 31.700 0.285 0.000 0.791 367 R N -0.822 119.737 120.500 0.098 0.000 2.075 367 R HA -0.059 4.281 4.340 0.001 0.000 0.232 367 R C 2.206 178.517 176.300 0.019 0.000 1.126 367 R CA 1.665 57.796 56.100 0.052 0.000 0.963 367 R CB -0.555 29.775 30.300 0.050 0.000 0.858 367 R HN 0.141 nan 8.270 nan 0.000 0.435 368 M N -0.389 119.228 119.600 0.029 0.000 2.132 368 M HA -0.134 4.346 4.480 0.001 0.000 0.263 368 M C 2.202 178.445 176.300 -0.096 0.000 1.065 368 M CA 1.202 56.499 55.300 -0.004 0.000 1.122 368 M CB 0.005 32.641 32.600 0.060 0.000 1.365 368 M HN 0.024 nan 8.290 nan 0.000 0.411 369 V N 0.362 120.155 119.914 -0.202 0.000 2.295 369 V HA -0.292 3.829 4.120 0.001 0.000 0.246 369 V C 2.423 178.407 176.094 -0.183 0.000 1.049 369 V CA 2.082 64.177 62.300 -0.342 0.000 1.024 369 V CB -0.783 30.570 31.823 -0.784 0.000 0.648 369 V HN 0.469 nan 8.190 nan 0.000 0.447 370 R N 0.066 120.505 120.500 -0.102 0.000 2.083 370 R HA -0.202 4.139 4.340 0.001 0.000 0.237 370 R C 2.025 178.302 176.300 -0.039 0.000 1.137 370 R CA 2.230 58.306 56.100 -0.040 0.000 0.951 370 R CB -0.377 29.926 30.300 0.005 0.000 0.851 370 R HN 0.523 nan 8.270 nan 0.000 0.434 371 D N 0.343 120.722 120.400 -0.036 0.000 2.144 371 D HA -0.144 4.497 4.640 0.001 0.000 0.200 371 D C 1.835 178.110 176.300 -0.042 0.000 0.978 371 D CA 0.757 54.740 54.000 -0.029 0.000 0.833 371 D CB -0.118 40.672 40.800 -0.017 0.000 0.961 371 D HN 0.171 nan 8.370 nan 0.000 0.470 372 L N 0.951 122.136 121.223 -0.064 0.000 2.027 372 L HA -0.020 4.320 4.340 0.001 0.000 0.206 372 L C 2.271 179.096 176.870 -0.075 0.000 1.074 372 L CA 1.343 56.138 54.840 -0.074 0.000 0.745 372 L CB -0.783 41.214 42.059 -0.103 0.000 0.898 372 L HN -0.048 nan 8.230 nan 0.000 0.433 373 A N -0.935 121.836 122.820 -0.081 0.000 1.908 373 A HA -0.294 4.026 4.320 0.001 0.000 0.218 373 A C 2.433 179.990 177.584 -0.046 0.000 1.181 373 A CA 2.110 54.107 52.037 -0.067 0.000 0.627 373 A CB -0.571 18.392 19.000 -0.061 0.000 0.818 373 A HN 0.411 nan 8.150 nan 0.000 0.445 374 K N -0.314 120.063 120.400 -0.038 0.000 2.097 374 K HA -0.158 4.162 4.320 0.001 0.000 0.206 374 K C 2.185 178.769 176.600 -0.027 0.000 1.049 374 K CA 1.675 57.946 56.287 -0.026 0.000 0.933 374 K CB -0.134 32.355 32.500 -0.019 0.000 0.717 374 K HN 0.500 nan 8.250 nan 0.000 0.442 375 K N 0.231 120.611 120.400 -0.033 0.000 2.057 375 K HA -0.078 4.242 4.320 0.001 0.000 0.206 375 K C 1.483 178.061 176.600 -0.037 0.000 1.050 375 K CA 1.350 57.618 56.287 -0.032 0.000 0.935 375 K CB 0.066 32.546 32.500 -0.034 0.000 0.715 375 K HN 0.129 nan 8.250 nan 0.000 0.439 376 M N 1.158 120.730 119.600 -0.048 0.000 2.505 376 M HA 0.034 4.515 4.480 0.001 0.000 0.230 376 M C -0.052 176.222 176.300 -0.044 0.000 1.153 376 M CA -0.065 55.203 55.300 -0.053 0.000 0.997 376 M CB 0.129 32.684 32.600 -0.075 0.000 1.606 376 M HN 0.153 nan 8.290 nan 0.000 0.481 377 N N 2.722 121.401 118.700 -0.035 0.000 2.688 377 N HA -0.138 4.603 4.740 0.001 0.000 0.258 377 N C -1.338 174.155 175.510 -0.027 0.000 1.016 377 N CA 0.878 53.912 53.050 -0.027 0.000 0.747 377 N CB -0.141 38.333 38.487 -0.022 0.000 0.895 377 N HN 0.297 nan 8.380 nan 0.000 0.543 378 K N 1.283 121.665 120.400 -0.031 0.000 2.318 378 K HA 0.372 4.692 4.320 0.001 0.000 0.249 378 K C -0.251 176.337 176.600 -0.021 0.000 0.942 378 K CA -0.610 55.659 56.287 -0.029 0.000 0.808 378 K CB 1.305 33.781 32.500 -0.041 0.000 1.189 378 K HN 0.142 nan 8.250 nan 0.000 0.428 379 E N 1.196 121.389 120.200 -0.013 0.000 2.081 379 E HA 0.305 4.656 4.350 0.001 0.000 0.281 379 E C -0.869 175.731 176.600 0.000 0.000 0.986 379 E CA -0.420 55.978 56.400 -0.004 0.000 0.796 379 E CB 1.152 30.851 29.700 -0.000 0.000 1.085 379 E HN 0.128 nan 8.360 nan 0.000 0.398 380 V N 3.286 123.204 119.914 0.006 0.000 2.577 380 V HA 0.322 4.442 4.120 0.001 0.000 0.303 380 V C -0.627 175.499 176.094 0.053 0.000 1.042 380 V CA -1.142 61.170 62.300 0.020 0.000 0.872 380 V CB 1.974 33.797 31.823 -0.000 0.000 0.998 380 V HN 0.535 nan 8.190 nan 0.000 0.423 381 N N 3.446 122.186 118.700 0.067 0.000 2.439 381 N HA 0.346 5.087 4.740 0.001 0.000 0.249 381 N C -1.180 174.421 175.510 0.151 0.000 1.003 381 N CA -0.334 52.767 53.050 0.086 0.000 0.942 381 N CB 0.692 39.208 38.487 0.048 0.000 1.115 381 N HN 0.510 nan 8.380 nan 0.000 0.505 382 F N 5.300 125.242 119.950 -0.013 0.000 2.411 382 F HA 0.507 5.034 4.527 0.001 0.000 0.355 382 F C -0.498 175.299 175.800 -0.006 0.000 1.117 382 F CA -1.198 56.791 58.000 -0.018 0.000 1.139 382 F CB 0.307 39.296 39.000 -0.018 0.000 1.120 382 F HN 0.368 nan 8.300 nan 0.000 0.493 383 I N 7.688 128.007 120.570 -0.418 0.000 2.389 383 I HA 0.333 4.503 4.170 0.001 0.000 0.288 383 I C -0.579 175.164 176.117 -0.623 0.000 0.999 383 I CA -0.520 60.535 61.300 -0.408 0.000 1.129 383 I CB 1.562 39.459 38.000 -0.172 0.000 1.288 383 I HN 0.451 nan 8.210 nan 0.000 0.444 384 M N 6.406 125.703 119.600 -0.505 0.000 2.243 384 M HA 0.539 5.019 4.480 0.001 0.000 0.324 384 M C -0.685 175.570 176.300 -0.074 0.000 1.031 384 M CA -0.504 54.600 55.300 -0.326 0.000 0.949 384 M CB 2.153 34.608 32.600 -0.242 0.000 1.615 384 M HN 0.488 nan 8.290 nan 0.000 0.430 385 R N 0.429 120.948 120.500 0.033 0.000 2.750 385 R HA 0.620 4.960 4.340 0.001 0.000 0.281 385 R C 0.470 176.843 176.300 0.122 0.000 0.972 385 R CA -0.502 55.632 56.100 0.056 0.000 0.912 385 R CB 1.911 32.225 30.300 0.024 0.000 1.187 385 R HN 1.002 nan 8.270 nan 0.000 0.464 386 G N 1.678 110.509 108.800 0.051 0.000 2.246 386 G HA2 -0.325 3.636 3.960 0.001 0.000 0.273 386 G HA3 -0.325 3.636 3.960 0.001 0.000 0.273 386 G C 0.554 175.420 174.900 -0.058 0.000 1.055 386 G CA 0.796 45.898 45.100 0.004 0.000 0.851 386 G HN 0.871 nan 8.290 nan 0.000 0.500 387 E N -0.996 119.179 120.200 -0.042 0.000 2.472 387 E HA -0.026 4.325 4.350 0.001 0.000 0.200 387 E C 0.929 177.415 176.600 -0.191 0.000 1.046 387 E CA 0.873 57.175 56.400 -0.163 0.000 0.871 387 E CB 0.076 29.762 29.700 -0.022 0.000 0.806 387 E HN 0.347 nan 8.360 nan 0.000 0.533 388 D N 1.062 121.380 120.400 -0.137 0.000 2.350 388 D HA 0.009 4.649 4.640 0.001 0.000 0.213 388 D C -0.106 176.104 176.300 -0.150 0.000 1.031 388 D CA 0.348 54.273 54.000 -0.124 0.000 0.861 388 D CB 0.224 40.968 40.800 -0.093 0.000 0.926 388 D HN 0.030 nan 8.370 nan 0.000 0.520 389 T N 2.304 116.746 114.554 -0.187 0.000 2.871 389 T HA 0.033 4.383 4.350 0.001 0.000 0.296 389 T C 0.570 175.177 174.700 -0.156 0.000 0.998 389 T CA 0.278 62.231 62.100 -0.245 0.000 1.162 389 T CB 0.930 69.686 68.868 -0.187 0.000 0.947 389 T HN 0.031 nan 8.240 nan 0.000 0.536 390 E N 2.414 122.541 120.200 -0.121 0.000 2.283 390 E HA 0.692 5.042 4.350 0.001 0.000 0.267 390 E C -0.025 176.692 176.600 0.195 0.000 1.045 390 E CA -0.758 55.671 56.400 0.049 0.000 0.884 390 E CB 1.393 31.128 29.700 0.059 0.000 1.106 390 E HN 0.564 nan 8.360 nan 0.000 0.408 391 L N -1.637 119.647 121.223 0.101 0.000 2.600 391 L HA 0.545 4.885 4.340 0.001 0.000 0.257 391 L C -0.681 176.138 176.870 -0.085 0.000 1.048 391 L CA -1.278 53.602 54.840 0.068 0.000 0.869 391 L CB 1.799 43.959 42.059 0.168 0.000 1.482 391 L HN 0.265 nan 8.230 nan 0.000 0.408 392 D N 1.272 121.465 120.400 -0.346 0.000 2.487 392 D HA 0.003 4.643 4.640 0.001 0.000 0.243 392 D C 1.313 177.409 176.300 -0.339 0.000 1.154 392 D CA 0.339 54.014 54.000 -0.541 0.000 0.876 392 D CB 1.314 41.342 40.800 -1.286 0.000 1.161 392 D HN 0.729 nan 8.370 nan 0.000 0.478 393 R N 1.622 122.011 120.500 -0.185 0.000 2.193 393 R HA -0.138 4.203 4.340 0.001 0.000 0.229 393 R C 1.378 177.633 176.300 -0.075 0.000 1.110 393 R CA 1.611 57.640 56.100 -0.119 0.000 0.988 393 R CB -0.870 29.354 30.300 -0.126 0.000 0.871 393 R HN 0.444 nan 8.270 nan 0.000 0.458 394 T N -2.708 111.792 114.554 -0.090 0.000 3.160 394 T HA 0.087 4.437 4.350 0.001 0.000 0.257 394 T C 1.339 176.202 174.700 0.272 0.000 1.147 394 T CA 0.238 62.363 62.100 0.041 0.000 1.064 394 T CB -0.315 68.576 68.868 0.038 0.000 0.949 394 T HN 0.351 nan 8.240 nan 0.000 0.526 395 F N 0.311 120.269 119.950 0.014 0.000 2.582 395 F HA 0.120 4.647 4.527 0.000 0.000 0.290 395 F C 2.403 178.230 175.800 0.046 0.000 1.115 395 F CA -0.472 57.548 58.000 0.033 0.000 1.445 395 F CB 0.131 39.157 39.000 0.043 0.000 1.126 395 F HN 0.021 nan 8.300 nan 0.000 0.574 396 V N 0.689 120.738 119.914 0.224 0.000 2.231 396 V HA -0.364 3.757 4.120 0.001 0.000 0.250 396 V C 2.175 178.346 176.094 0.129 0.000 1.058 396 V CA 2.371 64.760 62.300 0.150 0.000 1.022 396 V CB -0.617 31.245 31.823 0.064 0.000 0.640 396 V HN 0.230 nan 8.190 nan 0.000 0.445 397 E N -0.093 120.165 120.200 0.096 0.000 2.077 397 E HA -0.196 4.155 4.350 0.001 0.000 0.193 397 E C 2.205 178.859 176.600 0.089 0.000 0.989 397 E CA 1.515 57.963 56.400 0.079 0.000 0.800 397 E CB -0.152 29.580 29.700 0.053 0.000 0.746 397 E HN 0.699 nan 8.360 nan 0.000 0.452 398 E N -0.480 119.777 120.200 0.094 0.000 2.107 398 E HA -0.124 4.226 4.350 0.001 0.000 0.191 398 E C 1.804 178.447 176.600 0.071 0.000 0.982 398 E CA 0.743 57.184 56.400 0.069 0.000 0.809 398 E CB 0.008 29.735 29.700 0.045 0.000 0.756 398 E HN 0.242 nan 8.360 nan 0.000 0.459 399 I N 0.731 121.362 120.570 0.101 0.000 3.251 399 I HA 0.028 4.199 4.170 0.001 0.000 0.277 399 I C 1.851 178.089 176.117 0.202 0.000 1.268 399 I CA 0.451 61.825 61.300 0.122 0.000 1.449 399 I CB -0.012 38.068 38.000 0.134 0.000 1.083 399 I HN 0.003 nan 8.210 nan 0.000 0.464 400 G N 0.002 108.929 108.800 0.211 0.000 2.453 400 G HA2 -0.313 3.648 3.960 0.001 0.000 0.215 400 G HA3 -0.313 3.648 3.960 0.001 0.000 0.215 400 G C 1.528 176.607 174.900 0.299 0.000 1.201 400 G CA 0.898 46.170 45.100 0.287 0.000 0.784 400 G HN 0.502 nan 8.290 nan 0.000 0.545 401 E N 0.931 121.246 120.200 0.191 0.000 2.058 401 E HA -0.111 4.239 4.350 0.001 0.000 0.194 401 E C 0.079 176.770 176.600 0.151 0.000 0.997 401 E CA 1.198 57.692 56.400 0.158 0.000 0.801 401 E CB -0.381 29.378 29.700 0.099 0.000 0.746 401 E HN 0.312 nan 8.360 nan 0.000 0.450 402 P HA -0.170 nan 4.420 nan 0.000 0.215 402 P C 1.344 178.722 177.300 0.130 0.000 1.157 402 P CA 1.258 64.431 63.100 0.123 0.000 0.868 402 P CB -0.051 31.700 31.700 0.086 0.000 0.788 403 L N -1.635 119.666 121.223 0.130 0.000 2.046 403 L HA -0.173 4.167 4.340 0.001 0.000 0.208 403 L C 2.379 179.133 176.870 -0.192 0.000 1.077 403 L CA 1.018 55.873 54.840 0.025 0.000 0.747 403 L CB -1.037 41.121 42.059 0.166 0.000 0.896 403 L HN 0.007 nan 8.230 nan 0.000 0.432 404 L N -0.435 120.721 121.223 -0.111 0.000 2.079 404 L HA -0.277 4.063 4.340 0.001 0.000 0.210 404 L C 2.545 179.352 176.870 -0.105 0.000 1.081 404 L CA 1.951 56.664 54.840 -0.211 0.000 0.752 404 L CB -0.709 41.416 42.059 0.110 0.000 0.896 404 L HN 0.261 nan 8.230 nan 0.000 0.433 405 H N -0.780 118.253 119.070 -0.062 0.000 2.353 405 H HA -0.131 4.425 4.556 0.001 0.000 0.300 405 H C 2.066 177.368 175.328 -0.043 0.000 1.090 405 H CA 2.285 58.316 56.048 -0.029 0.000 1.327 405 H CB -0.211 29.560 29.762 0.016 0.000 1.383 405 H HN 0.401 nan 8.280 nan 0.000 0.508 406 L N -0.296 120.863 121.223 -0.108 0.000 2.083 406 L HA -0.171 4.169 4.340 0.001 0.000 0.209 406 L C 2.462 179.215 176.870 -0.196 0.000 1.083 406 L CA 0.980 55.734 54.840 -0.143 0.000 0.752 406 L CB -0.407 41.622 42.059 -0.049 0.000 0.899 406 L HN 0.323 nan 8.230 nan 0.000 0.433 407 L N -0.648 120.419 121.223 -0.259 0.000 2.056 407 L HA -0.189 4.151 4.340 0.001 0.000 0.207 407 L C 2.814 179.528 176.870 -0.260 0.000 1.078 407 L CA 1.119 55.778 54.840 -0.302 0.000 0.749 407 L CB -0.520 41.238 42.059 -0.501 0.000 0.901 407 L HN 0.246 nan 8.230 nan 0.000 0.433 408 R N 0.348 120.699 120.500 -0.249 0.000 2.081 408 R HA -0.161 4.180 4.340 0.001 0.000 0.235 408 R C 2.160 178.343 176.300 -0.194 0.000 1.131 408 R CA 1.505 57.483 56.100 -0.203 0.000 0.960 408 R CB -0.057 30.152 30.300 -0.151 0.000 0.856 408 R HN 0.341 nan 8.270 nan 0.000 0.436 409 N N 0.599 119.163 118.700 -0.227 0.000 2.069 409 N HA -0.160 4.580 4.740 0.001 0.000 0.191 409 N C 1.573 177.058 175.510 -0.042 0.000 1.031 409 N CA 1.677 54.673 53.050 -0.090 0.000 0.852 409 N CB -0.451 37.951 38.487 -0.142 0.000 1.018 409 N HN 0.325 nan 8.380 nan 0.000 0.423 410 A N 0.971 123.740 122.820 -0.085 0.000 1.908 410 A HA -0.092 4.229 4.320 0.001 0.000 0.218 410 A C 2.324 179.866 177.584 -0.070 0.000 1.181 410 A CA 1.104 53.106 52.037 -0.058 0.000 0.627 410 A CB -0.677 18.284 19.000 -0.065 0.000 0.818 410 A HN 0.264 nan 8.150 nan 0.000 0.445 411 I N -0.680 119.822 120.570 -0.114 0.000 2.286 411 I HA -0.167 4.003 4.170 0.001 0.000 0.245 411 I C 2.298 178.335 176.117 -0.133 0.000 1.104 411 I CA 1.600 62.829 61.300 -0.118 0.000 1.397 411 I CB -0.329 37.583 38.000 -0.147 0.000 1.072 411 I HN 0.326 nan 8.210 nan 0.000 0.417 412 D N 0.294 120.578 120.400 -0.192 0.000 2.106 412 D HA -0.165 4.475 4.640 0.001 0.000 0.203 412 D C 2.186 178.272 176.300 -0.356 0.000 0.977 412 D CA 1.634 55.441 54.000 -0.321 0.000 0.844 412 D CB -0.010 40.497 40.800 -0.488 0.000 1.002 412 D HN 0.316 nan 8.370 nan 0.000 0.461 413 H N -1.059 117.980 119.070 -0.052 0.000 2.520 413 H HA 0.263 4.820 4.556 0.000 0.000 0.279 413 H C 1.777 177.086 175.328 -0.032 0.000 0.990 413 H CA 0.904 56.930 56.048 -0.037 0.000 1.288 413 H CB 0.203 29.944 29.762 -0.034 0.000 1.446 413 H HN 0.206 nan 8.280 nan 0.000 0.538 414 G N 2.213 111.048 108.800 0.058 0.000 2.655 414 G HA2 0.006 3.966 3.960 0.001 0.000 0.217 414 G HA3 0.006 3.966 3.960 0.001 0.000 0.217 414 G C 0.727 175.631 174.900 0.006 0.000 1.279 414 G CA -0.211 44.905 45.100 0.027 0.000 0.870 414 G HN 0.038 nan 8.290 nan 0.000 0.560 415 I N 2.563 123.126 120.570 -0.011 0.000 2.828 415 I HA 0.067 4.237 4.170 0.001 0.000 0.292 415 I C -0.032 176.076 176.117 -0.016 0.000 1.206 415 I CA -0.194 61.098 61.300 -0.013 0.000 1.420 415 I CB -0.258 37.729 38.000 -0.021 0.000 1.368 415 I HN 0.313 nan 8.210 nan 0.000 0.556 416 E N 8.135 128.330 120.200 -0.008 0.000 2.318 416 E HA 0.395 4.745 4.350 0.001 0.000 0.265 416 E C -2.282 174.311 176.600 -0.011 0.000 1.069 416 E CA -1.617 54.778 56.400 -0.008 0.000 0.893 416 E CB 0.026 29.725 29.700 -0.002 0.000 1.076 416 E HN 0.370 nan 8.360 nan 0.000 0.414 417 P HA -0.080 nan 4.420 nan 0.000 0.268 417 P C 0.396 177.692 177.300 -0.008 0.000 1.208 417 P CA -0.100 62.993 63.100 -0.012 0.000 0.777 417 P CB 0.639 32.332 31.700 -0.012 0.000 0.875 418 K N 2.835 123.231 120.400 -0.007 0.000 2.032 418 K HA -0.284 4.036 4.320 0.001 0.000 0.218 418 K C 1.766 178.365 176.600 -0.003 0.000 1.054 418 K CA 2.124 58.409 56.287 -0.004 0.000 0.941 418 K CB -0.299 32.198 32.500 -0.004 0.000 0.720 418 K HN 0.545 nan 8.250 nan 0.000 0.449 419 E N 0.681 120.879 120.200 -0.003 0.000 2.209 419 E HA -0.253 4.097 4.350 0.001 0.000 0.196 419 E C 1.550 178.150 176.600 -0.002 0.000 0.993 419 E CA 1.559 57.958 56.400 -0.002 0.000 0.819 419 E CB -0.276 29.422 29.700 -0.003 0.000 0.745 419 E HN 0.553 nan 8.360 nan 0.000 0.477 420 E N 0.429 120.628 120.200 -0.002 0.000 2.072 420 E HA -0.067 4.284 4.350 0.001 0.000 0.190 420 E C 2.313 178.913 176.600 -0.000 0.000 0.982 420 E CA 0.436 56.835 56.400 -0.001 0.000 0.803 420 E CB 0.046 29.745 29.700 -0.001 0.000 0.755 420 E HN 0.201 nan 8.360 nan 0.000 0.453 421 R N 0.601 121.101 120.500 -0.001 0.000 2.083 421 R HA -0.134 4.206 4.340 0.001 0.000 0.237 421 R C 2.369 178.670 176.300 0.001 0.000 1.137 421 R CA 1.035 57.135 56.100 0.000 0.000 0.951 421 R CB -0.706 29.594 30.300 0.000 0.000 0.851 421 R HN 0.286 nan 8.270 nan 0.000 0.434 422 I N 0.886 121.457 120.570 0.000 0.000 2.179 422 I HA -0.235 3.935 4.170 0.001 0.000 0.242 422 I C 2.660 178.777 176.117 0.001 0.000 1.088 422 I CA 1.269 62.569 61.300 0.001 0.000 1.357 422 I CB -0.560 37.440 38.000 0.000 0.000 1.051 422 I HN 0.117 nan 8.210 nan 0.000 0.409 423 A N 1.021 123.841 122.820 0.001 0.000 1.940 423 A HA -0.233 4.087 4.320 0.001 0.000 0.219 423 A C 2.185 179.770 177.584 0.001 0.000 1.176 423 A CA 1.715 53.753 52.037 0.001 0.000 0.631 423 A CB -0.480 18.520 19.000 0.001 0.000 0.814 423 A HN 0.391 nan 8.150 nan 0.000 0.446 424 K N -1.258 119.143 120.400 0.001 0.000 2.487 424 K HA 0.215 4.535 4.320 0.001 0.000 0.192 424 K C 0.864 177.465 176.600 0.002 0.000 1.027 424 K CA 0.417 56.705 56.287 0.002 0.000 1.054 424 K CB -0.163 32.338 32.500 0.002 0.000 0.824 424 K HN 0.694 nan 8.250 nan 0.000 0.510 425 G N 2.490 111.291 108.800 0.002 0.000 2.256 425 G HA2 -0.285 3.676 3.960 0.001 0.000 0.272 425 G HA3 -0.285 3.676 3.960 0.001 0.000 0.272 425 G C -0.556 174.346 174.900 0.002 0.000 1.076 425 G CA 0.225 45.326 45.100 0.002 0.000 0.882 425 G HN 0.271 nan 8.290 nan 0.000 0.497 426 K N -0.274 120.128 120.400 0.002 0.000 2.295 426 K HA 0.582 4.902 4.320 0.001 0.000 0.239 426 K C -2.598 174.004 176.600 0.003 0.000 0.991 426 K CA -2.352 53.937 56.287 0.003 0.000 0.845 426 K CB 1.766 34.268 32.500 0.003 0.000 1.197 426 K HN -0.040 nan 8.250 nan 0.000 0.441 427 P HA 0.005 nan 4.420 nan 0.000 0.265 427 P C -2.191 175.112 177.300 0.004 0.000 1.193 427 P CA -0.900 62.203 63.100 0.004 0.000 0.765 427 P CB 0.179 31.882 31.700 0.005 0.000 0.823 428 P HA -0.144 nan 4.420 nan 0.000 0.216 428 P C 0.169 177.471 177.300 0.003 0.000 1.154 428 P CA 1.397 64.498 63.100 0.003 0.000 0.865 428 P CB -0.026 31.676 31.700 0.003 0.000 0.789 429 I N -0.622 119.951 120.570 0.006 0.000 2.342 429 I HA 0.252 4.422 4.170 0.001 0.000 0.291 429 I C 1.249 177.372 176.117 0.010 0.000 1.010 429 I CA -0.829 60.476 61.300 0.008 0.000 1.308 429 I CB 1.060 39.067 38.000 0.011 0.000 1.400 429 I HN -0.122 nan 8.210 nan 0.000 0.488 430 G N 3.876 112.682 108.800 0.010 0.000 2.569 430 G HA2 0.423 4.383 3.960 0.001 0.000 0.249 430 G HA3 0.423 4.383 3.960 0.001 0.000 0.249 430 G C -0.451 174.462 174.900 0.023 0.000 1.216 430 G CA -0.160 44.947 45.100 0.012 0.000 0.845 430 G HN 0.531 nan 8.290 nan 0.000 0.568 431 T N 1.519 116.089 114.554 0.026 0.000 2.809 431 T HA 0.419 4.769 4.350 0.001 0.000 0.284 431 T C -0.516 174.216 174.700 0.052 0.000 0.992 431 T CA -0.340 61.783 62.100 0.038 0.000 0.957 431 T CB 1.192 70.074 68.868 0.024 0.000 0.942 431 T HN 0.300 nan 8.240 nan 0.000 0.439 432 L N 5.349 126.632 121.223 0.101 0.000 2.319 432 L HA 0.629 4.969 4.340 0.001 0.000 0.281 432 L C -1.196 175.769 176.870 0.157 0.000 1.005 432 L CA -0.841 54.087 54.840 0.147 0.000 0.828 432 L CB 0.760 42.946 42.059 0.211 0.000 1.227 432 L HN 0.655 nan 8.230 nan 0.000 0.415 433 I N 5.639 126.250 120.570 0.068 0.000 2.406 433 I HA 0.301 4.472 4.170 0.001 0.000 0.290 433 I C -0.802 175.303 176.117 -0.020 0.000 0.999 433 I CA -0.706 60.581 61.300 -0.022 0.000 1.124 433 I CB 2.091 40.079 38.000 -0.020 0.000 1.289 433 I HN 0.390 nan 8.210 nan 0.000 0.441 434 L N 7.423 128.573 121.223 -0.122 0.000 2.325 434 L HA 0.656 4.997 4.340 0.001 0.000 0.281 434 L C -0.175 176.672 176.870 -0.038 0.000 1.004 434 L CA 0.229 55.004 54.840 -0.107 0.000 0.823 434 L CB 1.395 43.319 42.059 -0.226 0.000 1.236 434 L HN 0.716 nan 8.230 nan 0.000 0.415 435 S N 3.732 119.488 115.700 0.094 0.000 2.595 435 S HA 1.020 5.490 4.470 0.001 0.000 0.281 435 S C -0.803 173.968 174.600 0.285 0.000 1.117 435 S CA -0.257 58.056 58.200 0.189 0.000 0.873 435 S CB 1.854 65.111 63.200 0.094 0.000 1.108 435 S HN 1.155 nan 8.310 nan 0.000 0.477 436 A N 1.575 124.549 122.820 0.257 0.000 2.475 436 A HA 0.997 5.318 4.320 0.001 0.000 0.301 436 A C -0.455 177.184 177.584 0.091 0.000 1.059 436 A CA -1.083 51.066 52.037 0.186 0.000 0.710 436 A CB 1.481 20.548 19.000 0.112 0.000 1.288 436 A HN 1.331 nan 8.150 nan 0.000 0.408 437 R N 0.795 121.355 120.500 0.099 0.000 2.728 437 R HA 0.506 4.847 4.340 0.001 0.000 0.274 437 R C -1.588 174.825 176.300 0.188 0.000 1.030 437 R CA -0.889 55.256 56.100 0.074 0.000 0.876 437 R CB 0.795 31.135 30.300 0.067 0.000 1.259 437 R HN 0.756 nan 8.270 nan 0.000 0.468 438 H N 0.036 119.121 119.070 0.025 0.000 2.488 438 H HA 0.337 4.893 4.556 0.000 0.000 0.322 438 H C -0.883 174.458 175.328 0.022 0.000 1.078 438 H CA -0.752 55.310 56.048 0.024 0.000 1.260 438 H CB 1.920 31.691 29.762 0.014 0.000 1.425 438 H HN 0.374 nan 8.280 nan 0.000 0.471 439 E N 2.460 122.728 120.200 0.113 0.000 2.260 439 E HA 0.280 4.630 4.350 0.001 0.000 0.266 439 E C 0.252 176.865 176.600 0.021 0.000 0.887 439 E CA -0.275 56.162 56.400 0.062 0.000 0.777 439 E CB 2.510 32.243 29.700 0.054 0.000 1.205 439 E HN 0.964 nan 8.360 nan 0.000 0.414 440 G N 4.024 112.832 108.800 0.014 0.000 2.596 440 G HA2 -0.380 3.581 3.960 0.001 0.000 0.295 440 G HA3 -0.380 3.581 3.960 0.001 0.000 0.295 440 G C 0.387 175.265 174.900 -0.037 0.000 1.240 440 G CA 0.582 45.679 45.100 -0.005 0.000 0.985 440 G HN 0.581 nan 8.290 nan 0.000 0.555 441 N N 2.163 120.836 118.700 -0.045 0.000 2.451 441 N HA 0.240 4.981 4.740 0.001 0.000 0.264 441 N C -0.236 175.221 175.510 -0.087 0.000 1.167 441 N CA 0.031 53.035 53.050 -0.077 0.000 0.898 441 N CB -0.328 38.130 38.487 -0.048 0.000 1.176 441 N HN 0.493 nan 8.380 nan 0.000 0.507 442 N N -1.119 117.528 118.700 -0.088 0.000 2.571 442 N HA 0.366 5.106 4.740 0.001 0.000 0.273 442 N C -1.430 174.053 175.510 -0.045 0.000 1.340 442 N CA -0.481 52.540 53.050 -0.047 0.000 0.789 442 N CB 1.942 40.432 38.487 0.004 0.000 1.514 442 N HN -0.266 nan 8.380 nan 0.000 0.499 443 V N 1.266 121.208 119.914 0.046 0.000 2.370 443 V HA 0.389 4.510 4.120 0.001 0.000 0.283 443 V C -0.161 176.012 176.094 0.132 0.000 1.023 443 V CA -0.706 61.684 62.300 0.150 0.000 0.857 443 V CB 1.574 33.521 31.823 0.206 0.000 0.985 443 V HN 0.334 nan 8.190 nan 0.000 0.443 444 V N 6.860 126.857 119.914 0.138 0.000 2.398 444 V HA 0.535 4.655 4.120 0.001 0.000 0.286 444 V C -0.179 175.997 176.094 0.137 0.000 1.026 444 V CA -0.353 62.014 62.300 0.112 0.000 0.868 444 V CB 1.535 33.413 31.823 0.090 0.000 0.982 444 V HN 0.675 nan 8.190 nan 0.000 0.443 445 I N 4.412 125.065 120.570 0.139 0.000 2.465 445 I HA 0.547 4.717 4.170 0.001 0.000 0.291 445 I C -0.251 175.946 176.117 0.132 0.000 1.014 445 I CA -0.435 60.975 61.300 0.183 0.000 1.093 445 I CB 2.070 40.211 38.000 0.234 0.000 1.267 445 I HN 0.590 nan 8.210 nan 0.000 0.431 446 E N 4.974 125.248 120.200 0.123 0.000 2.266 446 E HA 0.616 4.966 4.350 0.001 0.000 0.268 446 E C -1.411 175.223 176.600 0.056 0.000 0.879 446 E CA -0.827 55.620 56.400 0.079 0.000 0.762 446 E CB 3.337 33.076 29.700 0.065 0.000 1.199 446 E HN 0.216 nan 8.360 nan 0.000 0.422 447 V N 2.554 122.491 119.914 0.038 0.000 2.409 447 V HA 0.294 4.414 4.120 0.001 0.000 0.290 447 V C -0.531 175.574 176.094 0.019 0.000 1.017 447 V CA -0.553 61.757 62.300 0.016 0.000 0.841 447 V CB 1.374 33.192 31.823 -0.009 0.000 1.003 447 V HN 0.662 nan 8.190 nan 0.000 0.426 448 E N 3.818 124.031 120.200 0.022 0.000 2.248 448 E HA 0.644 4.994 4.350 0.001 0.000 0.267 448 E C -1.568 175.045 176.600 0.022 0.000 0.877 448 E CA -0.634 55.778 56.400 0.020 0.000 0.759 448 E CB 2.328 32.040 29.700 0.020 0.000 1.182 448 E HN 0.900 nan 8.360 nan 0.000 0.418 449 D N 1.598 122.007 120.400 0.015 0.000 2.601 449 D HA 0.215 4.856 4.640 0.001 0.000 0.230 449 D C -0.803 175.504 176.300 0.012 0.000 1.106 449 D CA -0.742 53.267 54.000 0.015 0.000 0.873 449 D CB 1.410 42.214 40.800 0.007 0.000 1.515 449 D HN 0.317 nan 8.370 nan 0.000 0.468 450 D N 0.685 121.092 120.400 0.012 0.000 3.058 450 D HA 0.260 4.901 4.640 0.001 0.000 0.272 450 D C 0.617 176.921 176.300 0.007 0.000 1.350 450 D CA -0.637 53.368 54.000 0.009 0.000 0.863 450 D CB 0.093 40.898 40.800 0.009 0.000 1.064 450 D HN 0.464 nan 8.370 nan 0.000 0.488 451 G N 0.844 109.648 108.800 0.007 0.000 2.582 451 G HA2 0.139 4.099 3.960 0.001 0.000 0.232 451 G HA3 0.139 4.099 3.960 0.001 0.000 0.232 451 G C 0.948 175.853 174.900 0.008 0.000 1.458 451 G CA -0.792 44.312 45.100 0.006 0.000 1.062 451 G HN 0.280 nan 8.290 nan 0.000 0.566 452 R N -0.514 119.993 120.500 0.011 0.000 2.313 452 R HA 0.340 4.680 4.340 0.001 0.000 0.199 452 R C 0.942 177.248 176.300 0.010 0.000 0.958 452 R CA 0.556 56.663 56.100 0.011 0.000 1.047 452 R CB -0.649 29.660 30.300 0.014 0.000 0.955 452 R HN 1.267 nan 8.270 nan 0.000 0.481 453 G N 1.484 110.290 108.800 0.009 0.000 2.758 453 G HA2 -0.222 3.738 3.960 0.001 0.000 0.686 453 G HA3 -0.222 3.738 3.960 0.001 0.000 0.686 453 G C -0.471 174.430 174.900 0.002 0.000 1.389 453 G CA -0.507 44.595 45.100 0.004 0.000 0.845 453 G HN 0.205 nan 8.290 nan 0.000 0.572 454 I N 0.897 121.461 120.570 -0.009 0.000 2.556 454 I HA 0.085 4.255 4.170 0.001 0.000 0.284 454 I C 0.574 176.683 176.117 -0.012 0.000 1.114 454 I CA -0.100 61.189 61.300 -0.019 0.000 1.418 454 I CB 0.938 38.915 38.000 -0.039 0.000 1.394 454 I HN 0.518 nan 8.210 nan 0.000 0.552 455 D N 7.337 127.732 120.400 -0.009 0.000 2.398 455 D HA 0.005 4.646 4.640 0.001 0.000 0.250 455 D C 0.985 177.289 176.300 0.006 0.000 1.287 455 D CA 0.222 54.222 54.000 0.000 0.000 0.992 455 D CB 0.602 41.404 40.800 0.003 0.000 1.071 455 D HN 0.410 nan 8.370 nan 0.000 0.514 456 K N 2.397 122.800 120.400 0.006 0.000 2.147 456 K HA -0.168 4.153 4.320 0.001 0.000 0.205 456 K C 1.618 178.236 176.600 0.030 0.000 1.049 456 K CA 0.740 57.037 56.287 0.015 0.000 0.936 456 K CB 0.272 32.776 32.500 0.008 0.000 0.722 456 K HN 0.482 nan 8.250 nan 0.000 0.446 457 E N 1.753 121.966 120.200 0.021 0.000 2.077 457 E HA -0.219 4.131 4.350 0.001 0.000 0.193 457 E C 2.081 178.693 176.600 0.021 0.000 0.989 457 E CA 1.206 57.618 56.400 0.020 0.000 0.800 457 E CB 0.138 29.845 29.700 0.012 0.000 0.746 457 E HN 0.160 nan 8.360 nan 0.000 0.452 458 K N 0.520 120.933 120.400 0.021 0.000 2.097 458 K HA -0.140 4.180 4.320 0.001 0.000 0.205 458 K C 2.077 178.709 176.600 0.053 0.000 1.050 458 K CA 1.348 57.648 56.287 0.021 0.000 0.938 458 K CB -0.108 32.399 32.500 0.012 0.000 0.718 458 K HN 0.179 nan 8.250 nan 0.000 0.442 459 I N 1.016 121.638 120.570 0.087 0.000 2.179 459 I HA -0.276 3.895 4.170 0.001 0.000 0.242 459 I C 2.259 178.456 176.117 0.134 0.000 1.088 459 I CA 1.150 62.559 61.300 0.182 0.000 1.357 459 I CB -0.229 37.846 38.000 0.124 0.000 1.051 459 I HN 0.156 nan 8.210 nan 0.000 0.409 460 I N 0.472 121.082 120.570 0.067 0.000 2.286 460 I HA -0.270 3.900 4.170 0.001 0.000 0.248 460 I C 2.724 178.814 176.117 -0.044 0.000 1.115 460 I CA 1.360 62.661 61.300 0.002 0.000 1.392 460 I CB -0.382 37.642 38.000 0.041 0.000 1.065 460 I HN 0.155 nan 8.210 nan 0.000 0.418 461 R N 0.719 121.209 120.500 -0.016 0.000 2.081 461 R HA -0.145 4.195 4.340 0.001 0.000 0.235 461 R C 2.310 178.571 176.300 -0.064 0.000 1.131 461 R CA 1.223 57.301 56.100 -0.036 0.000 0.960 461 R CB -0.197 30.088 30.300 -0.025 0.000 0.856 461 R HN 0.334 nan 8.270 nan 0.000 0.436 462 K N 0.202 120.570 120.400 -0.052 0.000 2.057 462 K HA -0.037 4.284 4.320 0.001 0.000 0.206 462 K C 2.176 178.689 176.600 -0.145 0.000 1.050 462 K CA 1.165 57.368 56.287 -0.139 0.000 0.935 462 K CB -0.101 32.264 32.500 -0.226 0.000 0.715 462 K HN 0.131 nan 8.250 nan 0.000 0.439 463 A N 1.591 124.367 122.820 -0.073 0.000 1.940 463 A HA -0.169 4.151 4.320 0.001 0.000 0.219 463 A C 2.086 179.533 177.584 -0.229 0.000 1.176 463 A CA 1.367 53.250 52.037 -0.257 0.000 0.631 463 A CB -0.582 17.825 19.000 -0.987 0.000 0.814 463 A HN 0.182 nan 8.150 nan 0.000 0.446 464 I N -0.889 119.577 120.570 -0.172 0.000 2.202 464 I HA -0.228 3.943 4.170 0.001 0.000 0.242 464 I C 2.560 178.623 176.117 -0.090 0.000 1.091 464 I CA 1.639 62.873 61.300 -0.111 0.000 1.368 464 I CB -0.395 37.559 38.000 -0.076 0.000 1.058 464 I HN 0.517 nan 8.210 nan 0.000 0.410 465 E N 1.763 121.905 120.200 -0.097 0.000 2.118 465 E HA -0.252 4.098 4.350 0.001 0.000 0.195 465 E C 1.627 178.171 176.600 -0.093 0.000 0.992 465 E CA 1.349 57.695 56.400 -0.091 0.000 0.804 465 E CB 0.091 29.726 29.700 -0.108 0.000 0.741 465 E HN 0.414 nan 8.360 nan 0.000 0.458 466 K N -0.799 119.534 120.400 -0.113 0.000 2.476 466 K HA 0.083 4.403 4.320 0.001 0.000 0.196 466 K C 0.857 177.427 176.600 -0.051 0.000 1.025 466 K CA 0.394 56.626 56.287 -0.091 0.000 1.138 466 K CB 0.402 32.833 32.500 -0.115 0.000 0.860 466 K HN 0.321 nan 8.250 nan 0.000 0.515 467 G N 1.449 110.218 108.800 -0.052 0.000 2.180 467 G HA2 -0.291 3.669 3.960 0.001 0.000 0.263 467 G HA3 -0.291 3.669 3.960 0.001 0.000 0.263 467 G C 0.680 175.571 174.900 -0.014 0.000 0.989 467 G CA 0.300 45.382 45.100 -0.029 0.000 0.692 467 G HN 0.328 nan 8.290 nan 0.000 0.526 468 L N -1.555 119.649 121.223 -0.031 0.000 2.313 468 L HA 0.449 4.789 4.340 0.001 0.000 0.214 468 L C 1.047 177.926 176.870 0.014 0.000 1.119 468 L CA 0.556 55.400 54.840 0.006 0.000 0.809 468 L CB 0.140 42.193 42.059 -0.009 0.000 0.933 468 L HN 0.360 nan 8.230 nan 0.000 0.449 469 I N -1.347 119.192 120.570 -0.052 0.000 2.775 469 I HA 0.223 4.394 4.170 0.001 0.000 0.295 469 I C -1.012 175.095 176.117 -0.017 0.000 1.287 469 I CA -0.669 60.629 61.300 -0.004 0.000 1.029 469 I CB 2.124 40.115 38.000 -0.015 0.000 1.282 469 I HN -0.152 nan 8.210 nan 0.000 0.426 470 D N 4.067 124.474 120.400 0.011 0.000 2.304 470 D HA 0.085 4.725 4.640 0.001 0.000 0.247 470 D C 0.764 177.067 176.300 0.004 0.000 1.089 470 D CA -0.008 53.995 54.000 0.004 0.000 0.910 470 D CB 1.780 42.588 40.800 0.013 0.000 1.199 470 D HN 0.692 nan 8.370 nan 0.000 0.426 471 E N 1.166 121.364 120.200 -0.003 0.000 2.204 471 E HA -0.212 4.138 4.350 0.001 0.000 0.195 471 E C 1.530 178.136 176.600 0.010 0.000 0.990 471 E CA 1.775 58.175 56.400 -0.001 0.000 0.821 471 E CB -0.437 29.259 29.700 -0.006 0.000 0.750 471 E HN 0.320 nan 8.360 nan 0.000 0.477 472 S N -0.135 115.571 115.700 0.011 0.000 2.500 472 S HA -0.084 4.386 4.470 0.001 0.000 0.239 472 S C 1.607 176.220 174.600 0.021 0.000 0.989 472 S CA 0.878 59.086 58.200 0.014 0.000 0.951 472 S CB -0.192 63.016 63.200 0.012 0.000 0.759 472 S HN 0.310 nan 8.310 nan 0.000 0.523 473 K N 0.281 120.699 120.400 0.030 0.000 2.358 473 K HA 0.410 4.731 4.320 0.001 0.000 0.197 473 K C 2.001 178.636 176.600 0.057 0.000 1.025 473 K CA 0.460 56.773 56.287 0.044 0.000 1.104 473 K CB 0.121 32.655 32.500 0.057 0.000 0.855 473 K HN 0.425 nan 8.250 nan 0.000 0.531 474 A N 1.421 124.270 122.820 0.049 0.000 1.968 474 A HA -0.013 4.307 4.320 0.001 0.000 0.217 474 A C 2.324 179.936 177.584 0.046 0.000 1.169 474 A CA 1.508 53.580 52.037 0.058 0.000 0.638 474 A CB -0.355 18.668 19.000 0.038 0.000 0.812 474 A HN 0.264 nan 8.150 nan 0.000 0.446 475 A N -0.097 122.742 122.820 0.031 0.000 1.940 475 A HA -0.124 4.197 4.320 0.001 0.000 0.219 475 A C 2.258 179.855 177.584 0.022 0.000 1.176 475 A CA 2.404 54.454 52.037 0.023 0.000 0.631 475 A CB -1.097 17.913 19.000 0.016 0.000 0.814 475 A HN 0.802 nan 8.150 nan 0.000 0.446 476 T N -2.536 112.032 114.554 0.024 0.000 3.086 476 T HA 0.454 4.805 4.350 0.001 0.000 0.250 476 T C 0.432 175.142 174.700 0.017 0.000 1.074 476 T CA -0.393 61.718 62.100 0.017 0.000 0.988 476 T CB -0.569 68.308 68.868 0.014 0.000 0.988 476 T HN 0.204 nan 8.240 nan 0.000 0.530 477 L N 3.586 124.828 121.223 0.030 0.000 2.514 477 L HA 0.199 4.540 4.340 0.001 0.000 0.280 477 L C 1.112 177.981 176.870 -0.002 0.000 1.223 477 L CA -0.447 54.407 54.840 0.023 0.000 0.864 477 L CB 0.211 42.312 42.059 0.070 0.000 1.118 477 L HN 0.390 nan 8.230 nan 0.000 0.494 478 S N 0.664 116.346 115.700 -0.029 0.000 2.645 478 S HA 0.139 4.610 4.470 0.001 0.000 0.266 478 S C 0.611 175.182 174.600 -0.049 0.000 1.258 478 S CA -0.873 57.306 58.200 -0.036 0.000 0.990 478 S CB 1.279 64.452 63.200 -0.045 0.000 0.967 478 S HN 0.589 nan 8.310 nan 0.000 0.556 479 D N 0.425 120.799 120.400 -0.043 0.000 2.117 479 D HA -0.097 4.544 4.640 0.001 0.000 0.197 479 D C 2.028 178.276 176.300 -0.086 0.000 0.987 479 D CA 1.209 55.179 54.000 -0.050 0.000 0.829 479 D CB -0.194 40.584 40.800 -0.037 0.000 0.961 479 D HN 0.505 nan 8.370 nan 0.000 0.460 480 Q N 0.675 120.423 119.800 -0.087 0.000 2.084 480 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 480 Q C 2.069 177.956 176.000 -0.187 0.000 0.978 480 Q CA 0.872 56.609 55.803 -0.110 0.000 0.844 480 Q CB -0.208 28.485 28.738 -0.074 0.000 0.898 480 Q HN 0.513 nan 8.270 nan 0.000 0.426 481 E N 0.126 120.207 120.200 -0.198 0.000 2.110 481 E HA -0.145 4.206 4.350 0.001 0.000 0.193 481 E C 2.085 178.359 176.600 -0.543 0.000 0.988 481 E CA 0.746 56.945 56.400 -0.334 0.000 0.804 481 E CB -0.062 29.498 29.700 -0.233 0.000 0.745 481 E HN 0.331 nan 8.360 nan 0.000 0.458 482 I N 0.776 121.176 120.570 -0.283 0.000 2.163 482 I HA -0.274 3.896 4.170 0.001 0.000 0.240 482 I C 2.329 178.323 176.117 -0.205 0.000 1.081 482 I CA 0.953 62.174 61.300 -0.132 0.000 1.353 482 I CB -0.250 37.753 38.000 0.005 0.000 1.054 482 I HN 0.107 nan 8.210 nan 0.000 0.407 483 L N 0.416 121.496 121.223 -0.237 0.000 2.127 483 L HA -0.225 4.115 4.340 0.001 0.000 0.211 483 L C 2.024 178.574 176.870 -0.534 0.000 1.089 483 L CA 1.463 56.113 54.840 -0.317 0.000 0.757 483 L CB -0.825 41.086 42.059 -0.247 0.000 0.899 483 L HN 0.309 nan 8.230 nan 0.000 0.434 484 N N -0.233 118.166 118.700 -0.501 0.000 2.443 484 N HA -0.149 4.591 4.740 0.001 0.000 0.184 484 N C 1.632 176.843 175.510 -0.499 0.000 1.037 484 N CA 0.930 53.684 53.050 -0.495 0.000 0.896 484 N CB -0.171 38.128 38.487 -0.312 0.000 0.959 484 N HN 0.221 nan 8.380 nan 0.000 0.442 485 F N -0.400 119.271 119.950 -0.464 0.000 2.269 485 F HA -0.120 4.407 4.527 0.000 0.000 0.301 485 F C 1.525 176.727 175.800 -0.996 0.000 1.082 485 F CA 0.065 57.692 58.000 -0.621 0.000 1.360 485 F CB 0.030 38.620 39.000 -0.682 0.000 1.041 485 F HN 0.074 nan 8.300 nan 0.000 0.512 486 L N -1.021 119.735 121.223 -0.778 0.000 2.265 486 L HA -0.190 4.150 4.340 0.001 0.000 0.215 486 L C 1.607 178.332 176.870 -0.241 0.000 1.117 486 L CA 1.668 56.127 54.840 -0.635 0.000 0.782 486 L CB -1.100 40.614 42.059 -0.575 0.000 0.914 486 L HN 0.147 nan 8.230 nan 0.000 0.441 487 F N -2.045 117.835 119.950 -0.117 0.000 2.765 487 F HA 0.112 4.639 4.527 0.000 0.000 0.302 487 F C 0.971 176.774 175.800 0.006 0.000 1.111 487 F CA -0.725 57.252 58.000 -0.038 0.000 1.359 487 F CB 0.229 39.198 39.000 -0.052 0.000 1.097 487 F HN -0.330 nan 8.300 nan 0.000 0.577 488 V N 4.278 124.295 119.914 0.171 0.000 2.479 488 V HA 0.042 4.162 4.120 0.001 0.000 0.281 488 V C -1.805 174.417 176.094 0.212 0.000 1.031 488 V CA -1.740 60.674 62.300 0.190 0.000 1.038 488 V CB 0.019 31.980 31.823 0.230 0.000 0.981 488 V HN -0.101 nan 8.190 nan 0.000 0.478 489 P HA 0.074 nan 4.420 nan 0.000 0.262 489 P C 0.942 178.320 177.300 0.130 0.000 1.182 489 P CA 1.271 64.446 63.100 0.126 0.000 0.761 489 P CB 0.613 32.363 31.700 0.083 0.000 0.795 490 G N 2.617 111.485 108.800 0.114 0.000 2.176 490 G HA2 -0.366 3.595 3.960 0.001 0.000 0.253 490 G HA3 -0.366 3.595 3.960 0.001 0.000 0.253 490 G C 0.561 175.512 174.900 0.085 0.000 0.979 490 G CA 0.209 45.355 45.100 0.077 0.000 0.641 490 G HN 0.485 nan 8.290 nan 0.000 0.530 491 F N 2.821 122.789 119.950 0.029 0.000 2.146 491 F HA 0.163 4.690 4.527 0.001 0.000 0.298 491 F C 2.067 177.871 175.800 0.006 0.000 1.096 491 F CA 1.794 59.805 58.000 0.018 0.000 1.275 491 F CB -0.268 38.757 39.000 0.043 0.000 1.008 491 F HN 0.440 nan 8.300 nan 0.000 0.480 492 S N 0.370 116.156 115.700 0.143 0.000 2.579 492 S HA 0.245 4.715 4.470 0.001 0.000 0.275 492 S C 0.511 175.087 174.600 -0.040 0.000 1.345 492 S CA -0.332 57.903 58.200 0.057 0.000 1.031 492 S CB 0.491 63.759 63.200 0.113 0.000 0.892 492 S HN 0.462 nan 8.310 nan 0.000 0.529 506 G N 1.742 110.348 108.800 -0.324 0.000 3.015 506 G HA2 0.594 4.554 3.960 0.001 0.000 0.281 506 G HA3 0.594 4.554 3.960 0.001 0.000 0.281 506 G C 0.275 175.178 174.900 0.005 0.000 1.386 506 G CA -0.341 44.668 45.100 -0.151 0.000 0.959 506 G HN 0.648 nan 8.290 nan 0.000 0.522 507 M N 0.624 120.352 119.600 0.213 0.000 2.213 507 M HA -0.052 4.428 4.480 0.001 0.000 0.263 507 M C 2.096 178.553 176.300 0.262 0.000 1.062 507 M CA 2.374 57.833 55.300 0.264 0.000 1.105 507 M CB -0.469 32.271 32.600 0.232 0.000 1.385 507 M HN 0.638 nan 8.290 nan 0.000 0.417 508 D N -1.011 119.520 120.400 0.218 0.000 2.144 508 D HA -0.138 4.502 4.640 0.001 0.000 0.199 508 D C 1.845 178.210 176.300 0.109 0.000 0.984 508 D CA 1.529 55.649 54.000 0.200 0.000 0.834 508 D CB -1.105 39.806 40.800 0.185 0.000 0.955 508 D HN 0.349 nan 8.370 nan 0.000 0.465 509 V N 0.615 120.565 119.914 0.060 0.000 2.453 509 V HA -0.169 3.951 4.120 0.001 0.000 0.247 509 V C 2.846 178.946 176.094 0.010 0.000 1.048 509 V CA 0.937 63.245 62.300 0.012 0.000 1.049 509 V CB -0.204 31.599 31.823 -0.033 0.000 0.672 509 V HN 0.106 nan 8.190 nan 0.000 0.457 510 V N 0.151 120.087 119.914 0.038 0.000 2.287 510 V HA -0.270 3.850 4.120 0.001 0.000 0.248 510 V C 2.595 178.678 176.094 -0.018 0.000 1.053 510 V CA 2.157 64.483 62.300 0.043 0.000 1.027 510 V CB -0.704 31.194 31.823 0.124 0.000 0.646 510 V HN 0.478 nan 8.190 nan 0.000 0.447 511 K N 0.556 120.933 120.400 -0.039 0.000 2.057 511 K HA -0.227 4.093 4.320 0.001 0.000 0.207 511 K C 1.973 178.490 176.600 -0.137 0.000 1.049 511 K CA 2.098 58.259 56.287 -0.211 0.000 0.931 511 K CB -0.548 31.748 32.500 -0.340 0.000 0.714 511 K HN 0.506 nan 8.250 nan 0.000 0.440 512 N N 0.268 118.932 118.700 -0.060 0.000 2.084 512 N HA -0.138 4.603 4.740 0.001 0.000 0.190 512 N C 1.789 177.265 175.510 -0.057 0.000 1.030 512 N CA 1.648 54.670 53.050 -0.046 0.000 0.849 512 N CB -0.084 38.395 38.487 -0.013 0.000 1.012 512 N HN -0.049 nan 8.380 nan 0.000 0.423 513 V N -0.214 119.670 119.914 -0.050 0.000 2.295 513 V HA -0.194 3.926 4.120 0.001 0.000 0.246 513 V C 2.291 178.327 176.094 -0.096 0.000 1.049 513 V CA 1.420 63.686 62.300 -0.056 0.000 1.024 513 V CB -0.551 31.253 31.823 -0.033 0.000 0.648 513 V HN 0.197 nan 8.190 nan 0.000 0.447 514 V N -0.200 119.648 119.914 -0.109 0.000 2.332 514 V HA -0.222 3.898 4.120 0.001 0.000 0.248 514 V C 2.604 178.610 176.094 -0.147 0.000 1.055 514 V CA 1.886 64.100 62.300 -0.143 0.000 1.038 514 V CB -0.649 31.087 31.823 -0.144 0.000 0.651 514 V HN 0.555 nan 8.190 nan 0.000 0.450 515 E N -0.249 119.874 120.200 -0.128 0.000 2.110 515 E HA -0.171 4.179 4.350 0.001 0.000 0.193 515 E C 2.447 178.996 176.600 -0.085 0.000 0.988 515 E CA 1.390 57.727 56.400 -0.105 0.000 0.804 515 E CB -0.484 29.160 29.700 -0.093 0.000 0.745 515 E HN 0.514 nan 8.360 nan 0.000 0.458 516 S N 0.135 115.786 115.700 -0.082 0.000 2.442 516 S HA -0.044 4.426 4.470 0.001 0.000 0.236 516 S C 1.636 176.188 174.600 -0.080 0.000 1.007 516 S CA 0.507 58.669 58.200 -0.063 0.000 0.965 516 S CB 0.011 63.180 63.200 -0.052 0.000 0.773 516 S HN 0.173 nan 8.310 nan 0.000 0.504 517 L N 1.138 122.269 121.223 -0.152 0.000 2.653 517 L HA 0.281 4.621 4.340 0.001 0.000 0.231 517 L C 0.647 177.429 176.870 -0.148 0.000 1.153 517 L CA -0.101 54.588 54.840 -0.252 0.000 0.933 517 L CB -0.425 41.277 42.059 -0.596 0.000 1.175 517 L HN 0.251 nan 8.230 nan 0.000 0.473 518 N N 0.779 119.431 118.700 -0.080 0.000 2.747 518 N HA -0.147 4.593 4.740 0.001 0.000 0.249 518 N C 0.028 175.508 175.510 -0.049 0.000 1.107 518 N CA 0.871 53.898 53.050 -0.039 0.000 0.707 518 N CB -0.733 37.761 38.487 0.012 0.000 1.054 518 N HN 0.518 nan 8.380 nan 0.000 0.555 519 G N -1.932 106.813 108.800 -0.091 0.000 3.075 519 G HA2 0.772 4.732 3.960 0.001 0.000 0.253 519 G HA3 0.772 4.732 3.960 0.001 0.000 0.253 519 G C -0.717 174.130 174.900 -0.089 0.000 1.353 519 G CA 0.194 45.245 45.100 -0.081 0.000 1.051 519 G HN 0.738 nan 8.290 nan 0.000 0.553 520 S N -1.767 113.883 115.700 -0.082 0.000 2.627 520 S HA 0.783 5.253 4.470 0.001 0.000 0.283 520 S C -1.002 173.532 174.600 -0.110 0.000 1.127 520 S CA -0.739 57.399 58.200 -0.103 0.000 0.863 520 S CB 1.950 65.107 63.200 -0.071 0.000 1.121 520 S HN 0.985 nan 8.310 nan 0.000 0.479 521 I N 1.288 121.758 120.570 -0.166 0.000 2.802 521 I HA 0.704 4.874 4.170 0.001 0.000 0.298 521 I C -1.311 174.761 176.117 -0.074 0.000 1.176 521 I CA -0.356 60.858 61.300 -0.143 0.000 1.025 521 I CB 2.164 40.013 38.000 -0.252 0.000 1.243 521 I HN 1.092 nan 8.210 nan 0.000 0.424 522 S N 6.726 122.461 115.700 0.059 0.000 2.564 522 S HA 0.743 5.214 4.470 0.001 0.000 0.274 522 S C -1.005 173.702 174.600 0.179 0.000 1.124 522 S CA -0.775 57.516 58.200 0.151 0.000 0.869 522 S CB 1.936 65.182 63.200 0.077 0.000 1.105 522 S HN 0.512 nan 8.310 nan 0.000 0.472 523 I N 0.937 121.609 120.570 0.170 0.000 2.646 523 I HA 0.609 4.780 4.170 0.001 0.000 0.299 523 I C -0.424 175.708 176.117 0.026 0.000 1.036 523 I CA -0.514 60.836 61.300 0.084 0.000 1.074 523 I CB 2.217 40.229 38.000 0.020 0.000 1.258 523 I HN 0.818 nan 8.210 nan 0.000 0.430 524 E N 3.450 123.658 120.200 0.014 0.000 2.275 524 E HA 0.622 4.972 4.350 0.001 0.000 0.270 524 E C -1.715 174.882 176.600 -0.005 0.000 0.882 524 E CA -0.364 56.037 56.400 0.002 0.000 0.758 524 E CB 2.159 31.866 29.700 0.011 0.000 1.195 524 E HN 0.538 nan 8.360 nan 0.000 0.419 525 S N 3.092 118.784 115.700 -0.013 0.000 2.535 525 S HA 0.305 4.776 4.470 0.001 0.000 0.272 525 S C -1.900 172.693 174.600 -0.011 0.000 1.149 525 S CA -0.699 57.494 58.200 -0.012 0.000 0.888 525 S CB 1.551 64.739 63.200 -0.021 0.000 1.110 525 S HN 0.599 nan 8.310 nan 0.000 0.463 526 E N 2.787 122.984 120.200 -0.006 0.000 2.246 526 E HA 0.333 4.684 4.350 0.001 0.000 0.266 526 E C -0.941 175.658 176.600 -0.002 0.000 0.880 526 E CA -0.752 55.645 56.400 -0.004 0.000 0.762 526 E CB 1.270 30.969 29.700 -0.002 0.000 1.180 526 E HN 0.633 nan 8.360 nan 0.000 0.416 527 K N 3.854 124.253 120.400 -0.002 0.000 2.543 527 K HA -0.148 4.172 4.320 0.001 0.000 0.279 527 K C -0.433 176.168 176.600 0.002 0.000 1.001 527 K CA 1.111 57.399 56.287 0.001 0.000 1.088 527 K CB 0.178 32.678 32.500 0.001 0.000 0.863 527 K HN 0.652 nan 8.250 nan 0.000 0.488 528 D N 2.048 122.450 120.400 0.004 0.000 3.006 528 D HA -0.205 4.435 4.640 0.001 0.000 0.208 528 D C 0.358 176.661 176.300 0.004 0.000 1.116 528 D CA 1.604 55.607 54.000 0.004 0.000 0.998 528 D CB -0.336 40.466 40.800 0.004 0.000 1.124 528 D HN 0.552 nan 8.370 nan 0.000 0.413 529 K N -0.041 120.361 120.400 0.003 0.000 2.190 529 K HA 0.441 4.761 4.320 0.001 0.000 0.202 529 K C 1.179 177.782 176.600 0.005 0.000 1.045 529 K CA 1.228 57.517 56.287 0.004 0.000 0.976 529 K CB 0.625 33.127 32.500 0.003 0.000 0.849 529 K HN 0.348 nan 8.250 nan 0.000 0.468 530 G N -1.428 107.375 108.800 0.004 0.000 2.356 530 G HA2 0.192 4.152 3.960 0.001 0.000 0.288 530 G HA3 0.192 4.152 3.960 0.001 0.000 0.288 530 G C -1.390 173.512 174.900 0.004 0.000 1.302 530 G CA -0.798 44.306 45.100 0.005 0.000 0.887 530 G HN -0.100 nan 8.290 nan 0.000 0.521 531 T N 0.272 114.829 114.554 0.005 0.000 2.952 531 T HA 0.658 5.008 4.350 0.001 0.000 0.305 531 T C -0.845 173.861 174.700 0.010 0.000 1.064 531 T CA -0.631 61.471 62.100 0.004 0.000 1.008 531 T CB 2.025 70.893 68.868 0.001 0.000 1.078 531 T HN 0.701 nan 8.240 nan 0.000 0.459 532 K N 2.572 122.981 120.400 0.014 0.000 2.507 532 K HA 0.663 4.984 4.320 0.001 0.000 0.252 532 K C -1.624 174.997 176.600 0.035 0.000 0.943 532 K CA -0.610 55.691 56.287 0.023 0.000 0.808 532 K CB 1.396 33.909 32.500 0.022 0.000 1.142 532 K HN 0.383 nan 8.250 nan 0.000 0.426 533 V N 3.291 123.231 119.914 0.043 0.000 2.417 533 V HA 0.387 4.507 4.120 0.001 0.000 0.291 533 V C -0.445 175.687 176.094 0.063 0.000 1.024 533 V CA -0.581 61.759 62.300 0.066 0.000 0.861 533 V CB 1.717 33.584 31.823 0.074 0.000 0.985 533 V HN 0.820 nan 8.190 nan 0.000 0.436 534 T N 6.431 121.025 114.554 0.066 0.000 2.792 534 T HA 0.675 5.025 4.350 0.001 0.000 0.280 534 T C -0.379 174.348 174.700 0.045 0.000 0.990 534 T CA -0.187 61.947 62.100 0.057 0.000 0.960 534 T CB 1.075 69.972 68.868 0.049 0.000 0.939 534 T HN 0.386 nan 8.240 nan 0.000 0.439 535 I N 3.345 123.945 120.570 0.049 0.000 2.433 535 I HA 0.485 4.655 4.170 0.001 0.000 0.292 535 I C 0.031 176.170 176.117 0.036 0.000 1.001 535 I CA -0.920 60.396 61.300 0.027 0.000 1.119 535 I CB 1.804 39.825 38.000 0.035 0.000 1.289 535 I HN 0.339 nan 8.210 nan 0.000 0.438 536 R N 7.047 127.553 120.500 0.010 0.000 2.409 536 R HA 0.671 5.012 4.340 0.001 0.000 0.313 536 R C -1.336 174.967 176.300 0.005 0.000 0.953 536 R CA -0.712 55.401 56.100 0.021 0.000 0.849 536 R CB 1.850 32.159 30.300 0.014 0.000 1.171 536 R HN 0.496 nan 8.270 nan 0.000 0.458 537 L N 4.306 125.550 121.223 0.035 0.000 2.334 537 L HA 0.572 4.912 4.340 0.001 0.000 0.276 537 L C -2.087 174.854 176.870 0.118 0.000 1.014 537 L CA -2.500 52.363 54.840 0.038 0.000 0.815 537 L CB 2.070 44.148 42.059 0.032 0.000 1.268 537 L HN 0.318 nan 8.230 nan 0.000 0.428 538 P HA 0.134 nan 4.420 nan 0.000 0.276 538 P C 0.291 177.684 177.300 0.155 0.000 1.230 538 P CA -0.289 62.884 63.100 0.121 0.000 0.776 538 P CB 1.610 33.372 31.700 0.104 0.000 0.888 539 L N 1.913 123.152 121.223 0.025 0.000 1.947 539 L HA -0.027 4.314 4.340 0.001 0.000 0.211 539 L C 1.763 178.592 176.870 -0.069 0.000 1.098 539 L CA 1.608 56.416 54.840 -0.052 0.000 0.767 539 L CB -1.382 40.588 42.059 -0.148 0.000 0.891 539 L HN 0.455 nan 8.230 nan 0.000 0.436 540 T N 0.000 114.516 114.554 -0.063 0.000 3.816 540 T HA 0.000 4.350 4.350 0.001 0.000 0.228 540 T CA 0.000 62.063 62.100 -0.061 0.000 1.349 540 T CB 0.000 68.840 68.868 -0.047 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658