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 1xba_1_A DATA FIRST_RESID 363 DATA SEQUENCE VYLDRKLLTL EDKELGSGNF GTVKKGYYQM XXVVKTVAVK ILXXXXXXPA DATA SEQUENCE LKDELLAEAN VMQQLDNPYI VRMIGICEAE SWMLVMEMAE LGPLNKYLQQ DATA SEQUENCE NRHVKDKNII ELVHQVSMGM KYLEESNFVH RDLAARNVLL VTQHYAKISD DATA SEQUENCE FGLSKALRAD ENYYKAQTHG KWPVKWYAPE CINYYKFSSK SDVWSFGVLM DATA SEQUENCE WEAFSYGQKP YRGMKGSEVT AMLEKGERMG CPAGCPREMY DLMNLCWTYD DATA SEQUENCE VENRPGFAAV ELRLRNYYYD VVNE 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 363 V HA 0.000 nan 4.120 nan 0.000 0.244 363 V C 0.000 176.003 176.094 -0.151 0.000 1.182 363 V CA 0.000 62.238 62.300 -0.104 0.000 1.235 363 V CB 0.000 31.760 31.823 -0.104 0.000 1.184 364 Y N 1.652 121.965 120.300 0.022 0.000 2.336 364 Y HA 0.678 5.207 4.550 -0.034 0.000 0.335 364 Y C -0.042 175.878 175.900 0.034 0.000 1.046 364 Y CA -0.686 57.442 58.100 0.046 0.000 1.198 364 Y CB 1.471 39.971 38.460 0.067 0.000 1.182 364 Y HN 0.416 nan 8.280 nan 0.000 0.502 365 L N 3.017 124.340 121.223 0.167 0.000 2.313 365 L HA 0.341 4.661 4.340 -0.033 0.000 0.268 365 L C -0.413 176.569 176.870 0.187 0.000 1.010 365 L CA -0.950 53.967 54.840 0.128 0.000 0.814 365 L CB 1.336 43.358 42.059 -0.062 0.000 1.304 365 L HN 0.507 nan 8.230 nan 0.000 0.441 366 D N 0.419 120.980 120.400 0.267 0.000 2.396 366 D HA 0.134 4.755 4.640 -0.033 0.000 0.225 366 D C 1.022 177.437 176.300 0.192 0.000 1.121 366 D CA -0.346 53.768 54.000 0.189 0.000 0.853 366 D CB 1.057 41.944 40.800 0.144 0.000 1.043 366 D HN 0.300 nan 8.370 nan 0.000 0.500 367 R N 3.739 124.308 120.500 0.115 0.000 2.174 367 R HA -0.245 4.075 4.340 -0.033 0.000 0.253 367 R C 2.066 178.407 176.300 0.068 0.000 1.165 367 R CA 2.524 58.676 56.100 0.087 0.000 0.984 367 R CB -0.709 29.612 30.300 0.034 0.000 0.873 367 R HN 0.468 nan 8.270 nan 0.000 0.456 368 K N 0.216 120.641 120.400 0.041 0.000 2.147 368 K HA -0.032 4.268 4.320 -0.033 0.000 0.205 368 K C 2.048 178.628 176.600 -0.033 0.000 1.049 368 K CA 1.767 58.056 56.287 0.004 0.000 0.936 368 K CB -0.678 31.818 32.500 -0.007 0.000 0.722 368 K HN 0.385 nan 8.250 nan 0.000 0.446 369 L N -0.496 120.685 121.223 -0.069 0.000 2.607 369 L HA 0.316 4.636 4.340 -0.033 0.000 0.228 369 L C 0.349 177.059 176.870 -0.266 0.000 1.123 369 L CA -0.369 54.298 54.840 -0.289 0.000 0.890 369 L CB 0.390 42.082 42.059 -0.612 0.000 1.103 369 L HN 0.259 nan 8.230 nan 0.000 0.468 370 L N 0.042 121.302 121.223 0.061 0.000 2.296 370 L HA 0.459 4.779 4.340 -0.033 0.000 0.286 370 L C -0.359 176.592 176.870 0.134 0.000 1.023 370 L CA 0.282 55.251 54.840 0.215 0.000 0.812 370 L CB 1.668 43.895 42.059 0.281 0.000 1.223 370 L HN -0.157 nan 8.230 nan 0.000 0.421 371 T N 6.250 120.907 114.554 0.171 0.000 2.809 371 T HA 0.478 4.808 4.350 -0.033 0.000 0.296 371 T C -0.167 174.640 174.700 0.180 0.000 1.015 371 T CA -0.367 61.838 62.100 0.175 0.000 0.954 371 T CB 0.480 69.482 68.868 0.223 0.000 0.950 371 T HN 0.391 nan 8.240 nan 0.000 0.450 372 L N 2.937 124.227 121.223 0.111 0.000 2.319 372 L HA 0.579 4.899 4.340 -0.033 0.000 0.280 372 L C 1.042 177.958 176.870 0.076 0.000 1.099 372 L CA -0.540 54.341 54.840 0.068 0.000 0.828 372 L CB 0.224 42.313 42.059 0.050 0.000 1.150 372 L HN 0.758 nan 8.230 nan 0.000 0.442 373 E N 0.873 121.100 120.200 0.044 0.000 2.292 373 E HA 0.486 4.816 4.350 -0.033 0.000 0.258 373 E C -0.078 176.542 176.600 0.034 0.000 1.115 373 E CA 0.009 56.445 56.400 0.060 0.000 0.929 373 E CB 0.537 30.262 29.700 0.043 0.000 1.161 373 E HN 0.750 nan 8.360 nan 0.000 0.453 374 D N -0.174 120.248 120.400 0.037 0.000 2.518 374 D HA 0.548 5.168 4.640 -0.033 0.000 0.230 374 D C -0.115 176.198 176.300 0.020 0.000 1.138 374 D CA 0.295 54.311 54.000 0.026 0.000 0.964 374 D CB -0.089 40.727 40.800 0.028 0.000 1.011 374 D HN 0.791 nan 8.370 nan 0.000 0.517 375 K N 1.286 121.692 120.400 0.010 0.000 2.651 375 K HA 0.607 4.907 4.320 -0.033 0.000 0.259 375 K C -0.704 175.898 176.600 0.003 0.000 1.017 375 K CA -0.727 55.563 56.287 0.005 0.000 0.897 375 K CB 1.028 33.526 32.500 -0.004 0.000 1.262 375 K HN 0.629 nan 8.250 nan 0.000 0.460 376 E N 2.513 122.719 120.200 0.010 0.000 2.227 376 E HA 0.473 4.803 4.350 -0.033 0.000 0.282 376 E C -0.058 176.552 176.600 0.017 0.000 1.015 376 E CA -0.511 55.898 56.400 0.016 0.000 0.823 376 E CB 0.929 30.638 29.700 0.015 0.000 1.081 376 E HN 0.577 nan 8.360 nan 0.000 0.396 377 L N 3.154 124.391 121.223 0.024 0.000 2.575 377 L HA 0.436 4.756 4.340 -0.033 0.000 0.228 377 L C 0.986 177.882 176.870 0.043 0.000 1.075 377 L CA 0.288 55.142 54.840 0.024 0.000 0.867 377 L CB 0.597 42.662 42.059 0.011 0.000 1.097 377 L HN 0.633 nan 8.230 nan 0.000 0.485 378 G N -1.273 107.569 108.800 0.070 0.000 2.645 378 G HA2 0.736 4.676 3.960 -0.033 0.000 0.292 378 G HA3 0.736 4.676 3.960 -0.033 0.000 0.292 378 G C -1.530 173.430 174.900 0.100 0.000 1.415 378 G CA 0.396 45.559 45.100 0.104 0.000 0.785 378 G HN 0.080 nan 8.290 nan 0.000 0.483 379 S N -2.337 113.408 115.700 0.075 0.000 2.636 379 S HA 1.068 5.518 4.470 -0.033 0.000 0.268 379 S C -0.026 174.343 174.600 -0.385 0.000 1.159 379 S CA 0.202 58.295 58.200 -0.178 0.000 0.815 379 S CB 1.482 64.600 63.200 -0.138 0.000 1.130 379 S HN 2.479 nan 8.310 nan 0.000 0.471 380 G N -1.263 107.089 108.800 -0.748 0.000 2.336 380 G HA2 0.566 4.506 3.960 -0.033 0.000 0.286 380 G HA3 0.566 4.506 3.960 -0.033 0.000 0.286 380 G C 0.444 175.024 174.900 -0.533 0.000 1.269 380 G CA 0.902 45.656 45.100 -0.577 0.000 0.873 380 G HN 1.604 nan 8.290 nan 0.000 0.494 381 N N -0.675 117.884 118.700 -0.236 0.000 2.244 381 N HA 0.080 4.800 4.740 -0.033 0.000 0.183 381 N C 2.321 177.767 175.510 -0.107 0.000 1.016 381 N CA 2.496 55.480 53.050 -0.111 0.000 0.866 381 N CB -0.832 37.662 38.487 0.012 0.000 0.980 381 N HN 0.984 nan 8.380 nan 0.000 0.430 382 F N -1.263 118.692 119.950 0.008 0.000 2.216 382 F HA 0.306 4.840 4.527 0.012 0.000 0.300 382 F C 1.579 177.390 175.800 0.019 0.000 1.085 382 F CA 0.672 58.679 58.000 0.012 0.000 1.326 382 F CB -0.445 38.559 39.000 0.007 0.000 1.027 382 F HN 0.507 nan 8.300 nan 0.000 0.497 383 G N -0.703 107.761 108.800 -0.560 0.000 2.055 383 G HA2 0.165 4.105 3.960 -0.033 0.000 0.160 383 G HA3 0.165 4.105 3.960 -0.033 0.000 0.160 383 G C -0.511 174.110 174.900 -0.465 0.000 1.087 383 G CA -0.149 44.775 45.100 -0.295 0.000 1.269 383 G HN 0.457 nan 8.290 nan 0.000 0.461 384 T N -0.516 114.046 114.554 0.013 0.000 2.900 384 T HA 0.606 4.936 4.350 -0.033 0.000 0.303 384 T C -1.341 173.549 174.700 0.316 0.000 1.142 384 T CA 0.032 62.190 62.100 0.096 0.000 1.007 384 T CB 1.901 70.787 68.868 0.030 0.000 1.156 384 T HN 1.071 nan 8.240 nan 0.000 0.490 385 V N 4.275 124.329 119.914 0.232 0.000 2.407 385 V HA 0.561 4.661 4.120 -0.033 0.000 0.291 385 V C -0.247 175.893 176.094 0.077 0.000 1.018 385 V CA -0.766 61.633 62.300 0.165 0.000 0.842 385 V CB 1.522 33.442 31.823 0.162 0.000 0.996 385 V HN 0.715 nan 8.190 nan 0.000 0.426 386 K N 2.896 123.325 120.400 0.047 0.000 2.328 386 K HA 0.552 4.852 4.320 -0.033 0.000 0.246 386 K C -0.511 176.076 176.600 -0.022 0.000 0.955 386 K CA -0.993 55.303 56.287 0.015 0.000 0.817 386 K CB 2.838 35.351 32.500 0.021 0.000 1.208 386 K HN 0.488 nan 8.250 nan 0.000 0.432 387 K N 0.476 120.846 120.400 -0.050 0.000 2.219 387 K HA 0.380 4.680 4.320 -0.033 0.000 0.258 387 K C -0.116 176.383 176.600 -0.169 0.000 1.008 387 K CA -0.006 56.211 56.287 -0.116 0.000 0.928 387 K CB 0.878 33.299 32.500 -0.131 0.000 0.983 387 K HN 0.842 nan 8.250 nan 0.000 0.484 388 G N 0.872 109.492 108.800 -0.299 0.000 2.489 388 G HA2 0.405 4.345 3.960 -0.033 0.000 0.305 388 G HA3 0.405 4.345 3.960 -0.033 0.000 0.305 388 G C -2.170 172.432 174.900 -0.497 0.000 1.311 388 G CA -0.723 44.187 45.100 -0.318 0.000 0.813 388 G HN 0.494 nan 8.290 nan 0.000 0.480 389 Y N -1.049 119.292 120.300 0.069 0.000 2.457 389 Y HA 0.647 5.179 4.550 -0.030 0.000 0.343 389 Y C -1.257 174.720 175.900 0.128 0.000 0.994 389 Y CA -0.832 57.312 58.100 0.074 0.000 1.031 389 Y CB 2.707 41.187 38.460 0.033 0.000 1.246 389 Y HN 0.630 nan 8.280 nan 0.000 0.449 390 Y N 2.608 122.993 120.300 0.141 0.000 2.338 390 Y HA 0.351 4.880 4.550 -0.035 0.000 0.333 390 Y C -0.552 175.388 175.900 0.066 0.000 0.968 390 Y CA -1.103 57.045 58.100 0.080 0.000 1.123 390 Y CB 1.380 39.865 38.460 0.041 0.000 1.165 390 Y HN 0.516 nan 8.280 nan 0.000 0.452 391 Q N 6.327 125.850 119.800 -0.461 0.000 2.263 391 Q HA 0.150 4.470 4.340 -0.033 0.000 0.270 391 Q C -0.243 175.615 176.000 -0.236 0.000 1.104 391 Q CA 0.357 55.983 55.803 -0.295 0.000 0.909 391 Q CB 0.603 29.155 28.738 -0.311 0.000 1.214 391 Q HN 0.715 nan 8.270 nan 0.000 0.400 396 V N 0.114 120.042 119.914 0.023 0.000 2.644 396 V HA 0.754 4.855 4.120 -0.033 0.000 0.295 396 V C -0.059 176.096 176.094 0.101 0.000 1.053 396 V CA -0.489 61.843 62.300 0.054 0.000 0.987 396 V CB 1.518 33.373 31.823 0.053 0.000 1.006 396 V HN 1.198 nan 8.190 nan 0.000 0.472 397 K N 2.247 122.733 120.400 0.143 0.000 2.323 397 K HA 0.489 4.789 4.320 -0.033 0.000 0.259 397 K C -0.250 176.436 176.600 0.143 0.000 0.947 397 K CA -0.422 55.943 56.287 0.132 0.000 0.819 397 K CB 1.498 34.069 32.500 0.120 0.000 1.109 397 K HN 0.961 nan 8.250 nan 0.000 0.429 398 T N 2.851 117.465 114.554 0.099 0.000 2.888 398 T HA 0.209 4.539 4.350 -0.033 0.000 0.301 398 T C -0.273 174.408 174.700 -0.032 0.000 1.001 398 T CA -0.449 61.654 62.100 0.005 0.000 1.147 398 T CB 0.430 69.293 68.868 -0.008 0.000 0.931 398 T HN 0.415 nan 8.240 nan 0.000 0.541 399 V N -0.222 119.641 119.914 -0.084 0.000 3.007 399 V HA 0.964 5.064 4.120 -0.033 0.000 0.311 399 V C -0.478 175.563 176.094 -0.088 0.000 1.120 399 V CA -1.627 60.633 62.300 -0.066 0.000 0.980 399 V CB 1.764 33.569 31.823 -0.031 0.000 1.033 399 V HN 0.995 nan 8.190 nan 0.000 0.429 400 A N 2.563 125.340 122.820 -0.071 0.000 2.292 400 A HA 0.856 5.156 4.320 -0.033 0.000 0.319 400 A C -0.549 177.005 177.584 -0.049 0.000 1.206 400 A CA -0.658 51.343 52.037 -0.059 0.000 0.835 400 A CB 1.345 20.314 19.000 -0.052 0.000 1.164 400 A HN 1.402 nan 8.150 nan 0.000 0.505 401 V N 3.270 123.167 119.914 -0.029 0.000 2.378 401 V HA 0.285 4.385 4.120 -0.033 0.000 0.288 401 V C 0.228 176.327 176.094 0.008 0.000 1.016 401 V CA -0.684 61.606 62.300 -0.017 0.000 0.840 401 V CB 1.348 33.170 31.823 -0.001 0.000 0.994 401 V HN 0.918 nan 8.190 nan 0.000 0.431 402 K N 5.514 125.902 120.400 -0.021 0.000 2.349 402 K HA 0.518 4.818 4.320 -0.033 0.000 0.289 402 K C -0.856 175.780 176.600 0.060 0.000 1.064 402 K CA -0.170 56.107 56.287 -0.018 0.000 0.947 402 K CB 0.337 32.724 32.500 -0.190 0.000 1.007 402 K HN 0.629 nan 8.250 nan 0.000 0.478 403 I N 5.878 126.542 120.570 0.156 0.000 2.433 403 I HA 0.238 4.388 4.170 -0.033 0.000 0.292 403 I C 0.174 176.429 176.117 0.230 0.000 1.001 403 I CA -0.891 60.506 61.300 0.161 0.000 1.119 403 I CB 1.438 39.508 38.000 0.118 0.000 1.289 403 I HN 0.429 nan 8.210 nan 0.000 0.438 412 A N 0.844 123.676 122.820 0.020 0.000 1.877 412 A HA -0.072 4.229 4.320 -0.033 0.000 0.216 412 A C 2.150 179.739 177.584 0.009 0.000 1.186 412 A CA 1.859 53.905 52.037 0.013 0.000 0.620 412 A CB -0.837 18.176 19.000 0.021 0.000 0.822 412 A HN 0.107 nan 8.150 nan 0.000 0.443 413 L N 0.283 121.523 121.223 0.029 0.000 2.013 413 L HA -0.209 4.111 4.340 -0.033 0.000 0.212 413 L C 2.485 179.350 176.870 -0.009 0.000 1.073 413 L CA 2.465 57.329 54.840 0.041 0.000 0.753 413 L CB -0.825 41.285 42.059 0.085 0.000 0.890 413 L HN 0.568 nan 8.230 nan 0.000 0.432 414 K N -0.635 119.747 120.400 -0.031 0.000 2.026 414 K HA -0.198 4.102 4.320 -0.033 0.000 0.208 414 K C 1.698 178.154 176.600 -0.241 0.000 1.048 414 K CA 1.745 57.928 56.287 -0.173 0.000 0.929 414 K CB -0.144 32.256 32.500 -0.167 0.000 0.713 414 K HN 0.323 nan 8.250 nan 0.000 0.439 415 D N 0.445 120.757 120.400 -0.146 0.000 2.144 415 D HA -0.156 4.464 4.640 -0.033 0.000 0.199 415 D C 2.207 178.432 176.300 -0.125 0.000 0.984 415 D CA 1.691 55.609 54.000 -0.136 0.000 0.834 415 D CB -0.046 40.710 40.800 -0.073 0.000 0.955 415 D HN 0.572 nan 8.370 nan 0.000 0.465 416 E N 1.193 121.338 120.200 -0.091 0.000 2.047 416 E HA -0.139 4.191 4.350 -0.033 0.000 0.191 416 E C 2.045 178.574 176.600 -0.118 0.000 0.987 416 E CA 0.753 57.105 56.400 -0.079 0.000 0.799 416 E CB -0.973 28.705 29.700 -0.037 0.000 0.752 416 E HN 0.136 nan 8.360 nan 0.000 0.449 417 L N 0.051 121.192 121.223 -0.137 0.000 2.012 417 L HA -0.137 4.183 4.340 -0.033 0.000 0.210 417 L C 2.507 179.246 176.870 -0.218 0.000 1.073 417 L CA 1.554 56.292 54.840 -0.171 0.000 0.748 417 L CB -0.281 41.687 42.059 -0.151 0.000 0.891 417 L HN 0.336 nan 8.230 nan 0.000 0.431 418 L N -0.887 120.167 121.223 -0.281 0.000 2.093 418 L HA -0.128 4.192 4.340 -0.033 0.000 0.208 418 L C 2.666 179.415 176.870 -0.200 0.000 1.085 418 L CA 1.829 56.490 54.840 -0.298 0.000 0.755 418 L CB -1.801 40.044 42.059 -0.356 0.000 0.904 418 L HN 0.418 nan 8.230 nan 0.000 0.435 419 A N -0.464 122.261 122.820 -0.158 0.000 1.902 419 A HA -0.243 4.057 4.320 -0.033 0.000 0.217 419 A C 2.272 179.783 177.584 -0.122 0.000 1.181 419 A CA 1.620 53.587 52.037 -0.116 0.000 0.623 419 A CB -0.508 18.437 19.000 -0.091 0.000 0.818 419 A HN 0.460 nan 8.150 nan 0.000 0.443 420 E N -0.145 119.976 120.200 -0.132 0.000 2.049 420 E HA -0.226 4.104 4.350 -0.033 0.000 0.198 420 E C 2.200 178.698 176.600 -0.170 0.000 1.007 420 E CA 1.396 57.716 56.400 -0.134 0.000 0.809 420 E CB -0.294 29.326 29.700 -0.134 0.000 0.749 420 E HN 0.542 nan 8.360 nan 0.000 0.450 421 A N 1.360 124.071 122.820 -0.182 0.000 1.883 421 A HA -0.259 4.041 4.320 -0.033 0.000 0.217 421 A C 2.058 179.523 177.584 -0.199 0.000 1.186 421 A CA 1.760 53.678 52.037 -0.199 0.000 0.624 421 A CB -0.933 17.939 19.000 -0.214 0.000 0.822 421 A HN 0.439 nan 8.150 nan 0.000 0.444 422 N N -0.075 118.523 118.700 -0.171 0.000 2.223 422 N HA -0.125 4.595 4.740 -0.033 0.000 0.185 422 N C 1.660 177.085 175.510 -0.141 0.000 1.016 422 N CA 1.550 54.519 53.050 -0.134 0.000 0.863 422 N CB -0.054 38.377 38.487 -0.094 0.000 0.983 422 N HN 0.273 nan 8.380 nan 0.000 0.429 423 V N 1.603 121.406 119.914 -0.184 0.000 2.283 423 V HA -0.194 3.906 4.120 -0.033 0.000 0.243 423 V C 2.476 178.251 176.094 -0.533 0.000 1.039 423 V CA 1.394 63.502 62.300 -0.320 0.000 1.016 423 V CB -0.344 31.305 31.823 -0.290 0.000 0.650 423 V HN 0.312 nan 8.190 nan 0.000 0.449 424 M N -0.303 119.000 119.600 -0.495 0.000 2.117 424 M HA -0.263 4.197 4.480 -0.033 0.000 0.262 424 M C 2.363 178.433 176.300 -0.383 0.000 1.065 424 M CA 2.137 57.101 55.300 -0.561 0.000 1.114 424 M CB -0.710 31.637 32.600 -0.421 0.000 1.361 424 M HN 0.440 nan 8.290 nan 0.000 0.408 425 Q N 1.168 120.802 119.800 -0.277 0.000 2.268 425 Q HA -0.257 4.063 4.340 -0.033 0.000 0.210 425 Q C 1.462 177.363 176.000 -0.166 0.000 0.988 425 Q CA 1.689 57.375 55.803 -0.195 0.000 0.883 425 Q CB -0.136 28.509 28.738 -0.156 0.000 0.911 425 Q HN 0.638 nan 8.270 nan 0.000 0.430 426 Q N -0.132 119.547 119.800 -0.203 0.000 2.403 426 Q HA 0.203 4.523 4.340 -0.033 0.000 0.203 426 Q C -0.199 175.731 176.000 -0.116 0.000 0.932 426 Q CA -0.017 55.715 55.803 -0.118 0.000 0.945 426 Q CB 0.482 29.199 28.738 -0.036 0.000 1.045 426 Q HN 0.353 nan 8.270 nan 0.000 0.511 427 L N 0.833 121.929 121.223 -0.210 0.000 2.307 427 L HA 0.425 4.745 4.340 -0.033 0.000 0.284 427 L C -0.476 176.333 176.870 -0.101 0.000 1.023 427 L CA -0.601 54.179 54.840 -0.099 0.000 0.810 427 L CB 1.453 43.335 42.059 -0.295 0.000 1.231 427 L HN -0.130 nan 8.230 nan 0.000 0.423 428 D N 3.855 124.211 120.400 -0.073 0.000 2.358 428 D HA 0.269 4.889 4.640 -0.033 0.000 0.253 428 D C -1.593 174.405 176.300 -0.504 0.000 1.288 428 D CA -0.088 53.783 54.000 -0.216 0.000 0.950 428 D CB 1.180 41.922 40.800 -0.097 0.000 1.197 428 D HN 0.526 nan 8.370 nan 0.000 0.550 429 N N 3.503 121.905 118.700 -0.498 0.000 2.446 429 N HA 0.200 4.920 4.740 -0.033 0.000 0.272 429 N C -2.399 172.896 175.510 -0.359 0.000 1.127 429 N CA -1.266 51.445 53.050 -0.566 0.000 0.896 429 N CB 2.533 40.472 38.487 -0.912 0.000 1.658 429 N HN -0.081 nan 8.380 nan 0.000 0.483 430 P HA 0.016 nan 4.420 nan 0.000 0.225 430 P C -0.075 176.900 177.300 -0.542 0.000 1.148 430 P CA 1.246 64.048 63.100 -0.497 0.000 0.779 430 P CB -0.034 31.193 31.700 -0.788 0.000 0.780 431 Y N -1.715 118.589 120.300 0.007 0.000 2.636 431 Y HA 0.238 4.768 4.550 -0.034 0.000 0.260 431 Y C 0.575 176.470 175.900 -0.008 0.000 1.177 431 Y CA -0.739 57.378 58.100 0.028 0.000 1.209 431 Y CB 0.162 38.624 38.460 0.003 0.000 1.166 431 Y HN -0.168 nan 8.280 nan 0.000 0.531 432 I N 0.319 120.906 120.570 0.029 0.000 2.474 432 I HA 0.242 4.393 4.170 -0.033 0.000 0.294 432 I C -0.021 176.091 176.117 -0.009 0.000 1.005 432 I CA -1.855 59.487 61.300 0.069 0.000 1.113 432 I CB 1.576 39.595 38.000 0.031 0.000 1.289 432 I HN -0.320 nan 8.210 nan 0.000 0.436 433 V N 6.757 126.699 119.914 0.046 0.000 2.540 433 V HA 0.091 4.191 4.120 -0.033 0.000 0.297 433 V C 0.721 176.769 176.094 -0.076 0.000 1.024 433 V CA -0.373 61.912 62.300 -0.024 0.000 1.105 433 V CB -0.142 31.688 31.823 0.012 0.000 0.938 433 V HN 0.534 nan 8.190 nan 0.000 0.482 434 R N 4.535 124.971 120.500 -0.106 0.000 2.357 434 R HA 0.395 4.715 4.340 -0.033 0.000 0.296 434 R C -0.110 176.114 176.300 -0.127 0.000 1.052 434 R CA -0.574 55.449 56.100 -0.129 0.000 0.988 434 R CB 0.753 30.984 30.300 -0.114 0.000 1.025 434 R HN 0.790 nan 8.270 nan 0.000 0.469 435 M N 4.320 123.829 119.600 -0.152 0.000 2.180 435 M HA 0.116 4.576 4.480 -0.033 0.000 0.358 435 M C 0.382 176.595 176.300 -0.146 0.000 1.233 435 M CA -0.312 54.897 55.300 -0.152 0.000 1.114 435 M CB 0.663 33.156 32.600 -0.177 0.000 1.594 435 M HN 0.385 nan 8.290 nan 0.000 0.467 436 I N 3.175 123.653 120.570 -0.154 0.000 2.277 436 I HA 0.266 4.416 4.170 -0.033 0.000 0.243 436 I C 1.290 177.286 176.117 -0.201 0.000 1.094 436 I CA 1.187 62.380 61.300 -0.177 0.000 1.393 436 I CB -1.455 36.404 38.000 -0.234 0.000 1.078 436 I HN 0.877 nan 8.210 nan 0.000 0.417 437 G N 0.744 109.416 108.800 -0.213 0.000 2.327 437 G HA2 0.405 4.345 3.960 -0.033 0.000 0.291 437 G HA3 0.405 4.345 3.960 -0.033 0.000 0.291 437 G C -1.337 173.447 174.900 -0.192 0.000 1.290 437 G CA -0.413 44.564 45.100 -0.206 0.000 0.857 437 G HN 0.181 nan 8.290 nan 0.000 0.520 438 I N -2.705 117.750 120.570 -0.193 0.000 2.797 438 I HA 0.871 5.021 4.170 -0.033 0.000 0.307 438 I C -0.505 175.625 176.117 0.021 0.000 1.033 438 I CA -1.203 60.037 61.300 -0.099 0.000 1.071 438 I CB 2.188 40.094 38.000 -0.157 0.000 1.255 438 I HN 0.764 nan 8.210 nan 0.000 0.445 439 C N 3.429 122.811 119.300 0.136 0.000 2.642 439 C HA 0.367 4.807 4.460 -0.033 0.000 0.344 439 C C -0.499 174.474 174.990 -0.027 0.000 1.110 439 C CA -0.284 58.796 59.018 0.104 0.000 1.298 439 C CB 1.340 29.112 27.740 0.052 0.000 1.827 439 C HN 0.992 nan 8.230 nan 0.000 0.467 440 E N 3.723 123.753 120.200 -0.284 0.000 1.993 440 E HA 0.588 4.918 4.350 -0.033 0.000 0.271 440 E C 0.131 176.508 176.600 -0.372 0.000 1.008 440 E CA 0.075 56.033 56.400 -0.738 0.000 0.814 440 E CB 0.800 29.753 29.700 -1.244 0.000 1.098 440 E HN 0.851 nan 8.360 nan 0.000 0.407 441 A N 3.299 125.963 122.820 -0.260 0.000 3.978 441 A HA 0.561 4.862 4.320 -0.033 0.000 0.159 441 A C 1.450 178.953 177.584 -0.135 0.000 0.922 441 A CA 0.526 52.475 52.037 -0.148 0.000 0.937 441 A CB -0.673 18.287 19.000 -0.065 0.000 1.509 441 A HN 0.571 nan 8.150 nan 0.000 0.739 442 E N -1.367 118.791 120.200 -0.070 0.000 2.172 442 E HA -0.007 4.323 4.350 -0.033 0.000 0.213 442 E C 1.086 177.660 176.600 -0.044 0.000 1.051 442 E CA 3.002 59.376 56.400 -0.044 0.000 0.860 442 E CB -1.291 28.401 29.700 -0.014 0.000 0.755 442 E HN 2.010 nan 8.360 nan 0.000 0.462 443 S N -2.422 113.254 115.700 -0.040 0.000 2.697 443 S HA 0.589 5.039 4.470 -0.033 0.000 0.289 443 S C -0.812 173.768 174.600 -0.033 0.000 1.149 443 S CA -0.511 57.686 58.200 -0.005 0.000 0.850 443 S CB 0.677 63.920 63.200 0.072 0.000 1.151 443 S HN 0.445 nan 8.310 nan 0.000 0.491 444 W N 0.971 122.295 121.300 0.040 0.000 2.216 444 W HA 0.607 5.241 4.660 -0.044 0.000 0.326 444 W C 0.135 176.666 176.519 0.020 0.000 1.319 444 W CA 0.358 57.722 57.345 0.033 0.000 1.213 444 W CB 0.552 30.029 29.460 0.029 0.000 1.171 444 W HN 0.427 nan 8.180 nan 0.000 0.557 445 M N 4.858 124.641 119.600 0.305 0.000 2.324 445 M HA 0.283 4.743 4.480 -0.033 0.000 0.288 445 M C -1.450 174.910 176.300 0.100 0.000 1.097 445 M CA -1.158 54.230 55.300 0.148 0.000 0.928 445 M CB 1.864 34.514 32.600 0.084 0.000 1.648 445 M HN 0.179 nan 8.290 nan 0.000 0.460 446 L N 4.241 125.477 121.223 0.022 0.000 2.313 446 L HA 0.750 5.070 4.340 -0.033 0.000 0.283 446 L C -1.499 175.327 176.870 -0.073 0.000 1.013 446 L CA -0.476 54.335 54.840 -0.047 0.000 0.816 446 L CB 1.706 43.711 42.059 -0.091 0.000 1.236 446 L HN 0.518 nan 8.230 nan 0.000 0.419 447 V N 6.761 126.612 119.914 -0.105 0.000 2.347 447 V HA 0.534 4.634 4.120 -0.033 0.000 0.280 447 V C 0.179 176.194 176.094 -0.132 0.000 1.021 447 V CA -0.264 61.963 62.300 -0.122 0.000 0.847 447 V CB 1.183 32.890 31.823 -0.192 0.000 0.990 447 V HN 0.863 nan 8.190 nan 0.000 0.444 448 M N 2.388 121.925 119.600 -0.105 0.000 2.602 448 M HA 0.480 4.940 4.480 -0.033 0.000 0.312 448 M C 0.083 176.332 176.300 -0.085 0.000 1.181 448 M CA -0.630 54.610 55.300 -0.099 0.000 0.910 448 M CB 2.117 34.666 32.600 -0.085 0.000 1.723 448 M HN 0.531 nan 8.290 nan 0.000 0.459 449 E N 1.530 121.681 120.200 -0.083 0.000 2.604 449 E HA -0.077 4.254 4.350 -0.033 0.000 0.267 449 E C -0.883 175.673 176.600 -0.075 0.000 0.970 449 E CA 0.340 56.697 56.400 -0.073 0.000 0.956 449 E CB 0.621 30.271 29.700 -0.084 0.000 0.939 449 E HN 0.369 nan 8.360 nan 0.000 0.465 450 M N 2.949 122.508 119.600 -0.069 0.000 2.233 450 M HA 0.322 4.782 4.480 -0.033 0.000 0.355 450 M C -1.127 175.121 176.300 -0.086 0.000 1.191 450 M CA -0.032 55.224 55.300 -0.073 0.000 1.101 450 M CB 1.428 33.987 32.600 -0.068 0.000 1.592 450 M HN 0.327 nan 8.290 nan 0.000 0.461 451 A N 5.060 127.825 122.820 -0.092 0.000 2.394 451 A HA 0.435 4.735 4.320 -0.033 0.000 0.333 451 A C 0.557 178.090 177.584 -0.085 0.000 1.397 451 A CA -0.617 51.351 52.037 -0.116 0.000 0.884 451 A CB -0.057 18.862 19.000 -0.136 0.000 1.147 451 A HN 0.928 nan 8.150 nan 0.000 0.505 452 E N 1.753 121.910 120.200 -0.071 0.000 2.153 452 E HA -0.159 4.171 4.350 -0.033 0.000 0.194 452 E C 0.887 177.470 176.600 -0.029 0.000 0.988 452 E CA 1.004 57.380 56.400 -0.041 0.000 0.811 452 E CB -0.018 29.668 29.700 -0.022 0.000 0.746 452 E HN 0.668 nan 8.360 nan 0.000 0.466 453 L N -0.348 120.838 121.223 -0.062 0.000 2.492 453 L HA 0.086 4.406 4.340 -0.033 0.000 0.223 453 L C 1.269 178.130 176.870 -0.015 0.000 1.132 453 L CA 1.096 55.905 54.840 -0.052 0.000 0.850 453 L CB -0.555 41.375 42.059 -0.215 0.000 0.966 453 L HN 0.181 nan 8.230 nan 0.000 0.454 454 G N -1.056 107.719 108.800 -0.041 0.000 2.681 454 G HA2 -0.197 3.744 3.960 -0.033 0.000 0.220 454 G HA3 -0.197 3.744 3.960 -0.033 0.000 0.220 454 G C -2.581 172.312 174.900 -0.012 0.000 1.353 454 G CA -0.825 44.268 45.100 -0.011 0.000 0.872 454 G HN 0.023 nan 8.290 nan 0.000 0.557 455 P HA 0.265 nan 4.420 nan 0.000 0.265 455 P C 1.242 178.569 177.300 0.044 0.000 1.193 455 P CA -0.339 62.769 63.100 0.012 0.000 0.765 455 P CB 0.721 32.434 31.700 0.021 0.000 0.823 456 L N 4.816 126.048 121.223 0.014 0.000 2.013 456 L HA -0.266 4.054 4.340 -0.033 0.000 0.212 456 L C 1.989 178.905 176.870 0.078 0.000 1.073 456 L CA 2.224 57.082 54.840 0.031 0.000 0.753 456 L CB -1.170 40.876 42.059 -0.022 0.000 0.890 456 L HN 0.417 nan 8.230 nan 0.000 0.432 457 N N -0.719 118.020 118.700 0.065 0.000 2.069 457 N HA -0.239 4.481 4.740 -0.033 0.000 0.191 457 N C 1.741 177.306 175.510 0.092 0.000 1.031 457 N CA 2.200 55.301 53.050 0.084 0.000 0.852 457 N CB -0.903 37.647 38.487 0.106 0.000 1.018 457 N HN 0.233 nan 8.380 nan 0.000 0.423 458 K N -0.274 120.180 120.400 0.090 0.000 2.097 458 K HA -0.097 4.204 4.320 -0.033 0.000 0.206 458 K C 2.042 178.692 176.600 0.085 0.000 1.049 458 K CA 0.983 57.318 56.287 0.079 0.000 0.933 458 K CB -1.139 31.405 32.500 0.072 0.000 0.717 458 K HN 0.490 nan 8.250 nan 0.000 0.442 459 Y N 1.245 121.548 120.300 0.006 0.000 2.097 459 Y HA -0.167 4.362 4.550 -0.035 0.000 0.282 459 Y C 1.878 177.790 175.900 0.020 0.000 1.152 459 Y CA 1.825 59.925 58.100 0.001 0.000 1.136 459 Y CB -0.306 38.142 38.460 -0.020 0.000 0.975 459 Y HN 0.015 nan 8.280 nan 0.000 0.498 460 L N -0.246 121.047 121.223 0.116 0.000 2.201 460 L HA -0.241 4.079 4.340 -0.033 0.000 0.212 460 L C 2.425 179.350 176.870 0.092 0.000 1.105 460 L CA 1.352 56.250 54.840 0.097 0.000 0.775 460 L CB -0.597 41.505 42.059 0.071 0.000 0.913 460 L HN 0.313 nan 8.230 nan 0.000 0.440 461 Q N -0.025 119.806 119.800 0.052 0.000 2.119 461 Q HA -0.205 4.115 4.340 -0.033 0.000 0.201 461 Q C 1.951 177.936 176.000 -0.026 0.000 0.972 461 Q CA 1.458 57.282 55.803 0.035 0.000 0.847 461 Q CB 0.031 28.794 28.738 0.041 0.000 0.903 461 Q HN 0.613 nan 8.270 nan 0.000 0.433 462 Q N -0.549 119.204 119.800 -0.079 0.000 2.280 462 Q HA 0.093 4.413 4.340 -0.033 0.000 0.201 462 Q C -0.263 175.619 176.000 -0.197 0.000 0.890 462 Q CA 0.212 55.943 55.803 -0.120 0.000 0.947 462 Q CB 0.471 29.145 28.738 -0.106 0.000 1.081 462 Q HN 0.191 nan 8.270 nan 0.000 0.502 463 N N 1.267 119.828 118.700 -0.232 0.000 2.765 463 N HA 0.183 4.903 4.740 -0.033 0.000 0.277 463 N C -0.108 175.359 175.510 -0.071 0.000 1.750 463 N CA -0.270 52.641 53.050 -0.232 0.000 0.827 463 N CB 0.980 39.166 38.487 -0.503 0.000 1.200 463 N HN -0.008 nan 8.380 nan 0.000 0.494 464 R N -0.014 120.426 120.500 -0.099 0.000 2.241 464 R HA -0.105 4.215 4.340 -0.033 0.000 0.224 464 R C 1.731 177.872 176.300 -0.265 0.000 1.101 464 R CA 1.040 57.013 56.100 -0.212 0.000 0.995 464 R CB -1.073 29.085 30.300 -0.236 0.000 0.870 464 R HN 0.703 nan 8.270 nan 0.000 0.463 465 H N -1.463 117.553 119.070 -0.089 0.000 2.551 465 H HA 0.377 4.913 4.556 -0.033 0.000 0.271 465 H C 0.680 176.064 175.328 0.093 0.000 0.984 465 H CA 0.036 56.068 56.048 -0.027 0.000 1.164 465 H CB -0.199 29.547 29.762 -0.026 0.000 1.437 465 H HN -0.107 nan 8.280 nan 0.000 0.550 466 V N 2.366 122.394 119.914 0.189 0.000 2.720 466 V HA 0.004 4.104 4.120 -0.033 0.000 0.307 466 V C 0.585 176.825 176.094 0.243 0.000 1.071 466 V CA 0.225 62.652 62.300 0.211 0.000 1.199 466 V CB 0.866 32.817 31.823 0.213 0.000 0.900 466 V HN 0.658 nan 8.190 nan 0.000 0.494 467 K N 3.092 123.594 120.400 0.171 0.000 2.202 467 K HA 0.119 4.419 4.320 -0.033 0.000 0.264 467 K C 0.881 177.573 176.600 0.154 0.000 1.010 467 K CA -0.306 56.082 56.287 0.168 0.000 0.940 467 K CB 0.685 33.273 32.500 0.148 0.000 0.983 467 K HN 0.724 nan 8.250 nan 0.000 0.475 468 D N 1.988 122.498 120.400 0.183 0.000 2.106 468 D HA -0.246 4.374 4.640 -0.033 0.000 0.191 468 D C 2.166 178.594 176.300 0.213 0.000 0.997 468 D CA 2.642 56.769 54.000 0.212 0.000 0.834 468 D CB 0.179 41.132 40.800 0.255 0.000 0.956 468 D HN 0.593 nan 8.370 nan 0.000 0.448 469 K N 0.552 121.074 120.400 0.203 0.000 2.089 469 K HA -0.281 4.019 4.320 -0.033 0.000 0.210 469 K C 1.981 178.728 176.600 0.246 0.000 1.048 469 K CA 2.057 58.487 56.287 0.238 0.000 0.926 469 K CB -1.649 30.965 32.500 0.190 0.000 0.714 469 K HN 0.508 nan 8.250 nan 0.000 0.448 470 N N -0.599 118.211 118.700 0.182 0.000 2.142 470 N HA -0.043 4.677 4.740 -0.033 0.000 0.186 470 N C 1.927 177.440 175.510 0.006 0.000 1.023 470 N CA 1.153 54.294 53.050 0.151 0.000 0.852 470 N CB -0.154 38.418 38.487 0.142 0.000 0.998 470 N HN 0.502 nan 8.380 nan 0.000 0.424 471 I N 0.703 121.217 120.570 -0.094 0.000 2.202 471 I HA -0.244 3.906 4.170 -0.033 0.000 0.242 471 I C 1.928 177.874 176.117 -0.285 0.000 1.091 471 I CA 0.865 61.964 61.300 -0.334 0.000 1.368 471 I CB -0.193 37.394 38.000 -0.689 0.000 1.058 471 I HN 0.182 nan 8.210 nan 0.000 0.410 472 I N 0.635 121.172 120.570 -0.055 0.000 2.163 472 I HA -0.345 3.805 4.170 -0.033 0.000 0.243 472 I C 2.642 178.695 176.117 -0.106 0.000 1.085 472 I CA 1.686 63.052 61.300 0.111 0.000 1.347 472 I CB -0.514 37.702 38.000 0.358 0.000 1.044 472 I HN 0.311 nan 8.210 nan 0.000 0.408 473 E N 1.319 121.364 120.200 -0.259 0.000 2.097 473 E HA -0.250 4.080 4.350 -0.033 0.000 0.196 473 E C 2.309 178.777 176.600 -0.221 0.000 1.000 473 E CA 1.495 57.587 56.400 -0.512 0.000 0.804 473 E CB -0.068 29.486 29.700 -0.243 0.000 0.740 473 E HN 0.467 nan 8.360 nan 0.000 0.454 474 L N 0.388 121.534 121.223 -0.128 0.000 2.044 474 L HA -0.137 4.183 4.340 -0.033 0.000 0.205 474 L C 2.755 179.579 176.870 -0.077 0.000 1.075 474 L CA 1.114 55.898 54.840 -0.093 0.000 0.747 474 L CB -0.545 41.452 42.059 -0.103 0.000 0.903 474 L HN 0.205 nan 8.230 nan 0.000 0.435 475 V N -3.411 116.462 119.914 -0.068 0.000 2.515 475 V HA -0.288 3.812 4.120 -0.033 0.000 0.250 475 V C 2.408 178.611 176.094 0.182 0.000 1.058 475 V CA 1.819 64.151 62.300 0.053 0.000 1.064 475 V CB -1.122 30.698 31.823 -0.006 0.000 0.675 475 V HN 0.543 nan 8.190 nan 0.000 0.461 476 H N 0.468 119.521 119.070 -0.028 0.000 2.387 476 H HA -0.170 4.366 4.556 -0.033 0.000 0.299 476 H C 2.306 177.515 175.328 -0.198 0.000 1.090 476 H CA 2.278 58.275 56.048 -0.085 0.000 1.332 476 H CB 0.146 29.777 29.762 -0.219 0.000 1.386 476 H HN 0.575 nan 8.280 nan 0.000 0.516 477 Q N 0.037 119.590 119.800 -0.413 0.000 2.046 477 Q HA -0.101 4.219 4.340 -0.033 0.000 0.200 477 Q C 2.701 178.388 176.000 -0.522 0.000 0.975 477 Q CA 1.558 56.944 55.803 -0.695 0.000 0.836 477 Q CB 0.137 28.628 28.738 -0.412 0.000 0.896 477 Q HN 0.267 nan 8.270 nan 0.000 0.428 478 V N 1.316 121.125 119.914 -0.174 0.000 2.324 478 V HA -0.312 3.788 4.120 -0.033 0.000 0.250 478 V C 2.478 178.474 176.094 -0.163 0.000 1.060 478 V CA 2.081 64.359 62.300 -0.037 0.000 1.042 478 V CB -0.980 30.950 31.823 0.177 0.000 0.650 478 V HN 0.513 nan 8.190 nan 0.000 0.450 479 S N -0.377 115.201 115.700 -0.204 0.000 2.399 479 S HA -0.218 4.232 4.470 -0.033 0.000 0.231 479 S C 1.923 176.300 174.600 -0.371 0.000 1.022 479 S CA 1.819 59.755 58.200 -0.442 0.000 0.983 479 S CB -0.504 62.502 63.200 -0.323 0.000 0.803 479 S HN 0.554 nan 8.310 nan 0.000 0.480 480 M N 1.373 120.714 119.600 -0.431 0.000 2.132 480 M HA 0.070 4.530 4.480 -0.033 0.000 0.263 480 M C 2.651 178.872 176.300 -0.131 0.000 1.065 480 M CA 1.439 56.544 55.300 -0.325 0.000 1.122 480 M CB -1.110 31.175 32.600 -0.525 0.000 1.365 480 M HN 0.552 nan 8.290 nan 0.000 0.411 481 G N 0.391 109.121 108.800 -0.116 0.000 2.440 481 G HA2 -0.199 3.741 3.960 -0.033 0.000 0.218 481 G HA3 -0.199 3.741 3.960 -0.033 0.000 0.218 481 G C 1.481 176.367 174.900 -0.024 0.000 1.154 481 G CA 0.759 45.892 45.100 0.056 0.000 0.767 481 G HN 0.238 nan 8.290 nan 0.000 0.552 482 M N 0.295 119.698 119.600 -0.328 0.000 2.288 482 M HA 0.131 4.591 4.480 -0.033 0.000 0.266 482 M C 2.245 178.189 176.300 -0.593 0.000 1.072 482 M CA 0.867 55.740 55.300 -0.712 0.000 1.132 482 M CB -0.782 30.797 32.600 -1.703 0.000 1.386 482 M HN 0.307 nan 8.290 nan 0.000 0.432 483 K N -0.308 119.880 120.400 -0.353 0.000 2.009 483 K HA -0.244 4.056 4.320 -0.033 0.000 0.210 483 K C 2.167 178.786 176.600 0.032 0.000 1.049 483 K CA 1.637 57.892 56.287 -0.053 0.000 0.929 483 K CB -0.431 32.075 32.500 0.010 0.000 0.714 483 K HN 0.215 nan 8.250 nan 0.000 0.440 484 Y N 1.097 121.375 120.300 -0.038 0.000 2.151 484 Y HA -0.275 4.255 4.550 -0.034 0.000 0.284 484 Y C 1.879 177.805 175.900 0.044 0.000 1.166 484 Y CA 1.566 59.676 58.100 0.016 0.000 1.163 484 Y CB -0.376 38.100 38.460 0.027 0.000 0.974 484 Y HN 0.103 nan 8.280 nan 0.000 0.511 485 L N 0.953 122.185 121.223 0.016 0.000 2.046 485 L HA -0.180 4.140 4.340 -0.033 0.000 0.208 485 L C 2.519 179.397 176.870 0.014 0.000 1.077 485 L CA 2.278 57.125 54.840 0.012 0.000 0.747 485 L CB -1.139 41.006 42.059 0.144 0.000 0.896 485 L HN 0.482 nan 8.230 nan 0.000 0.432 486 E N -0.428 119.788 120.200 0.026 0.000 2.038 486 E HA -0.274 4.056 4.350 -0.033 0.000 0.195 486 E C 1.955 178.563 176.600 0.013 0.000 1.000 486 E CA 1.685 58.137 56.400 0.088 0.000 0.803 486 E CB -0.122 29.692 29.700 0.190 0.000 0.750 486 E HN 0.576 nan 8.360 nan 0.000 0.448 487 E N -0.020 120.162 120.200 -0.030 0.000 2.130 487 E HA -0.162 4.168 4.350 -0.033 0.000 0.196 487 E C 1.997 178.524 176.600 -0.121 0.000 0.998 487 E CA 1.450 57.813 56.400 -0.062 0.000 0.806 487 E CB -0.002 29.667 29.700 -0.051 0.000 0.738 487 E HN 0.153 nan 8.360 nan 0.000 0.459 488 S N 0.076 115.652 115.700 -0.207 0.000 2.603 488 S HA 0.005 4.455 4.470 -0.033 0.000 0.220 488 S C 0.074 174.601 174.600 -0.122 0.000 0.967 488 S CA 0.212 58.319 58.200 -0.155 0.000 0.920 488 S CB -0.096 62.987 63.200 -0.195 0.000 0.773 488 S HN 0.342 nan 8.310 nan 0.000 0.529 489 N N -0.101 118.536 118.700 -0.106 0.000 2.758 489 N HA -0.153 4.567 4.740 -0.033 0.000 0.248 489 N C -1.224 174.110 175.510 -0.293 0.000 1.076 489 N CA 0.304 53.254 53.050 -0.167 0.000 0.696 489 N CB -1.422 36.939 38.487 -0.211 0.000 0.979 489 N HN 0.321 nan 8.380 nan 0.000 0.550 490 F N 0.057 119.988 119.950 -0.031 0.000 2.480 490 F HA 0.551 5.059 4.527 -0.032 0.000 0.329 490 F C 0.684 176.517 175.800 0.054 0.000 1.091 490 F CA -1.052 56.945 58.000 -0.004 0.000 0.972 490 F CB 1.257 40.253 39.000 -0.007 0.000 1.150 490 F HN -0.130 nan 8.300 nan 0.000 0.467 491 V N 0.878 120.928 119.914 0.226 0.000 2.472 491 V HA 0.338 4.438 4.120 -0.033 0.000 0.290 491 V C 0.568 176.772 176.094 0.183 0.000 1.037 491 V CA -0.444 61.978 62.300 0.204 0.000 0.908 491 V CB 1.358 33.278 31.823 0.162 0.000 0.985 491 V HN 0.942 nan 8.190 nan 0.000 0.454 492 H N 4.786 123.929 119.070 0.122 0.000 2.317 492 H HA 0.101 4.637 4.556 -0.034 0.000 0.304 492 H C 1.461 176.765 175.328 -0.041 0.000 1.067 492 H CA 2.038 58.105 56.048 0.032 0.000 1.352 492 H CB 0.283 30.032 29.762 -0.022 0.000 1.398 492 H HN 0.877 nan 8.280 nan 0.000 0.510 493 R N -0.242 120.390 120.500 0.219 0.000 3.989 493 R HA -0.173 4.147 4.340 -0.033 0.000 0.377 493 R C -0.607 175.860 176.300 0.279 0.000 1.158 493 R CA 1.053 57.215 56.100 0.103 0.000 1.035 493 R CB -1.524 28.588 30.300 -0.313 0.000 1.557 493 R HN 0.301 nan 8.270 nan 0.000 0.551 494 D N 0.046 120.705 120.400 0.432 0.000 3.118 494 D HA 0.116 4.736 4.640 -0.033 0.000 0.352 494 D C -1.305 175.027 176.300 0.053 0.000 1.498 494 D CA -0.399 53.735 54.000 0.223 0.000 0.759 494 D CB 0.393 41.249 40.800 0.094 0.000 1.251 494 D HN 0.030 nan 8.370 nan 0.000 0.504 495 L N 1.722 122.945 121.223 0.001 0.000 2.312 495 L HA 0.734 5.054 4.340 -0.033 0.000 0.287 495 L C -0.659 176.178 176.870 -0.055 0.000 1.091 495 L CA -0.118 54.597 54.840 -0.209 0.000 0.846 495 L CB 0.289 42.306 42.059 -0.069 0.000 1.219 495 L HN 0.154 nan 8.230 nan 0.000 0.439 496 A N 3.660 126.348 122.820 -0.220 0.000 2.556 496 A HA 0.762 5.063 4.320 -0.033 0.000 0.294 496 A C 0.761 178.277 177.584 -0.113 0.000 1.091 496 A CA -0.126 51.710 52.037 -0.335 0.000 0.704 496 A CB 1.089 19.449 19.000 -1.067 0.000 1.300 496 A HN 0.853 nan 8.150 nan 0.000 0.406 497 A N 0.948 123.799 122.820 0.052 0.000 1.986 497 A HA -0.191 4.109 4.320 -0.033 0.000 0.220 497 A C 2.007 179.585 177.584 -0.009 0.000 1.171 497 A CA 2.076 54.140 52.037 0.046 0.000 0.640 497 A CB -0.664 18.409 19.000 0.121 0.000 0.811 497 A HN 1.028 nan 8.150 nan 0.000 0.451 498 R N -0.663 119.808 120.500 -0.048 0.000 2.127 498 R HA -0.088 4.232 4.340 -0.033 0.000 0.238 498 R C 0.379 176.639 176.300 -0.067 0.000 1.134 498 R CA 1.645 57.715 56.100 -0.051 0.000 0.975 498 R CB -0.542 29.713 30.300 -0.075 0.000 0.865 498 R HN 0.369 nan 8.270 nan 0.000 0.447 499 N N 0.770 119.406 118.700 -0.106 0.000 2.276 499 N HA 0.131 4.851 4.740 -0.033 0.000 0.212 499 N C -1.021 174.432 175.510 -0.096 0.000 1.127 499 N CA 0.056 53.045 53.050 -0.102 0.000 0.834 499 N CB 1.233 39.644 38.487 -0.127 0.000 1.014 499 N HN -0.012 nan 8.380 nan 0.000 0.491 500 V N 1.799 121.670 119.914 -0.073 0.000 2.417 500 V HA 0.429 4.529 4.120 -0.033 0.000 0.291 500 V C 0.052 176.111 176.094 -0.060 0.000 1.024 500 V CA -0.671 61.593 62.300 -0.061 0.000 0.861 500 V CB 2.114 33.909 31.823 -0.047 0.000 0.985 500 V HN 0.014 nan 8.190 nan 0.000 0.436 501 L N 5.488 126.667 121.223 -0.073 0.000 2.346 501 L HA 0.597 4.917 4.340 -0.033 0.000 0.276 501 L C -0.653 176.135 176.870 -0.137 0.000 1.006 501 L CA -0.638 54.148 54.840 -0.090 0.000 0.817 501 L CB 2.030 44.038 42.059 -0.085 0.000 1.272 501 L HN 0.392 nan 8.230 nan 0.000 0.421 502 L N 3.028 124.152 121.223 -0.164 0.000 2.264 502 L HA 0.274 4.594 4.340 -0.033 0.000 0.289 502 L C 0.946 177.683 176.870 -0.221 0.000 1.044 502 L CA -0.371 54.334 54.840 -0.225 0.000 0.807 502 L CB 1.968 43.812 42.059 -0.359 0.000 1.192 502 L HN 0.483 nan 8.230 nan 0.000 0.425 503 V N 1.574 121.333 119.914 -0.259 0.000 2.379 503 V HA -0.064 4.036 4.120 -0.033 0.000 0.243 503 V C 1.225 177.256 176.094 -0.105 0.000 1.035 503 V CA 1.838 64.001 62.300 -0.229 0.000 1.035 503 V CB 0.181 31.740 31.823 -0.440 0.000 0.673 503 V HN 0.980 nan 8.190 nan 0.000 0.457 504 T N -4.223 110.298 114.554 -0.054 0.000 2.693 504 T HA 0.227 4.557 4.350 -0.033 0.000 0.278 504 T C 0.645 175.238 174.700 -0.178 0.000 0.994 504 T CA -0.154 61.914 62.100 -0.053 0.000 1.033 504 T CB 1.711 70.623 68.868 0.074 0.000 1.342 504 T HN 0.035 nan 8.240 nan 0.000 0.538 505 Q N -0.616 119.045 119.800 -0.232 0.000 2.364 505 Q HA -0.134 4.186 4.340 -0.033 0.000 0.209 505 Q C 0.454 176.171 176.000 -0.471 0.000 0.977 505 Q CA 1.313 56.861 55.803 -0.425 0.000 0.885 505 Q CB -0.094 28.404 28.738 -0.400 0.000 0.941 505 Q HN 0.684 nan 8.270 nan 0.000 0.464 506 H N -1.767 117.317 119.070 0.024 0.000 2.575 506 H HA 0.154 4.690 4.556 -0.032 0.000 0.256 506 H C -1.354 174.063 175.328 0.150 0.000 1.162 506 H CA -0.078 56.008 56.048 0.064 0.000 0.969 506 H CB 0.249 30.052 29.762 0.068 0.000 1.796 506 H HN 0.210 nan 8.280 nan 0.000 0.607 507 Y N 0.885 121.206 120.300 0.035 0.000 2.287 507 Y HA 0.494 5.025 4.550 -0.030 0.000 0.325 507 Y C -1.503 174.403 175.900 0.010 0.000 1.139 507 Y CA -0.947 57.187 58.100 0.056 0.000 1.167 507 Y CB 0.837 39.325 38.460 0.048 0.000 1.158 507 Y HN 0.143 nan 8.280 nan 0.000 0.434 508 A N 6.208 129.180 122.820 0.254 0.000 2.312 508 A HA 0.780 5.080 4.320 -0.033 0.000 0.326 508 A C -1.241 176.389 177.584 0.076 0.000 1.172 508 A CA -0.676 51.390 52.037 0.047 0.000 0.821 508 A CB 1.274 20.293 19.000 0.031 0.000 1.166 508 A HN 0.752 nan 8.150 nan 0.000 0.493 509 K N 1.240 121.607 120.400 -0.056 0.000 2.435 509 K HA 0.614 4.914 4.320 -0.033 0.000 0.251 509 K C -1.325 175.276 176.600 0.002 0.000 0.954 509 K CA -0.490 55.790 56.287 -0.012 0.000 0.820 509 K CB 2.394 34.817 32.500 -0.128 0.000 1.292 509 K HN 0.642 nan 8.250 nan 0.000 0.436 510 I N 1.067 121.670 120.570 0.056 0.000 2.396 510 I HA 0.200 4.350 4.170 -0.033 0.000 0.292 510 I C 0.284 176.450 176.117 0.082 0.000 0.999 510 I CA 0.066 61.383 61.300 0.027 0.000 1.310 510 I CB 1.722 39.746 38.000 0.040 0.000 1.404 510 I HN 0.503 nan 8.210 nan 0.000 0.496 511 S N 3.144 118.829 115.700 -0.026 0.000 2.810 511 S HA 0.424 4.874 4.470 -0.033 0.000 0.315 511 S C -0.962 173.534 174.600 -0.174 0.000 1.138 511 S CA -0.404 57.792 58.200 -0.007 0.000 0.889 511 S CB 1.115 64.303 63.200 -0.020 0.000 1.236 511 S HN 0.763 nan 8.310 nan 0.000 0.548 512 D N 0.079 120.410 120.400 -0.115 0.000 3.908 512 D HA -0.169 4.451 4.640 -0.033 0.000 0.237 512 D C -0.688 175.346 176.300 -0.445 0.000 1.091 512 D CA 0.537 54.428 54.000 -0.181 0.000 1.147 512 D CB -1.267 39.457 40.800 -0.126 0.000 0.857 512 D HN 0.433 nan 8.370 nan 0.000 0.410 513 F N 0.434 120.230 119.950 -0.256 0.000 2.668 513 F HA 0.347 4.853 4.527 -0.035 0.000 0.297 513 F C 2.240 177.859 175.800 -0.301 0.000 1.124 513 F CA 0.161 57.936 58.000 -0.375 0.000 1.353 513 F CB 0.609 39.418 39.000 -0.318 0.000 0.992 513 F HN 0.370 nan 8.300 nan 0.000 0.524 514 G N 0.042 108.752 108.800 -0.149 0.000 2.443 514 G HA2 -0.152 3.788 3.960 -0.033 0.000 0.219 514 G HA3 -0.152 3.788 3.960 -0.033 0.000 0.219 514 G C 1.438 176.270 174.900 -0.113 0.000 1.131 514 G CA 0.566 45.591 45.100 -0.125 0.000 0.775 514 G HN 0.393 nan 8.290 nan 0.000 0.547 515 L N 1.580 122.715 121.223 -0.147 0.000 2.607 515 L HA 0.207 4.527 4.340 -0.033 0.000 0.228 515 L C 1.393 178.124 176.870 -0.232 0.000 1.123 515 L CA -0.215 54.535 54.840 -0.150 0.000 0.890 515 L CB 0.197 42.191 42.059 -0.108 0.000 1.103 515 L HN 0.218 nan 8.230 nan 0.000 0.468 516 S N -0.008 115.566 115.700 -0.210 0.000 2.603 516 S HA 0.413 4.863 4.470 -0.033 0.000 0.268 516 S C -0.089 174.427 174.600 -0.140 0.000 1.317 516 S CA -0.590 57.513 58.200 -0.161 0.000 1.012 516 S CB 1.437 64.614 63.200 -0.039 0.000 0.926 516 S HN -0.046 nan 8.310 nan 0.000 0.539 517 K N 0.663 121.007 120.400 -0.093 0.000 2.422 517 K HA 0.638 4.939 4.320 -0.033 0.000 0.251 517 K C -0.765 175.862 176.600 0.045 0.000 0.933 517 K CA -0.660 55.542 56.287 -0.141 0.000 0.798 517 K CB 1.975 34.178 32.500 -0.494 0.000 1.238 517 K HN 0.835 nan 8.250 nan 0.000 0.428 518 A N 4.055 126.863 122.820 -0.021 0.000 2.354 518 A HA 0.416 4.716 4.320 -0.033 0.000 0.281 518 A C 0.055 177.480 177.584 -0.265 0.000 1.174 518 A CA -0.433 51.361 52.037 -0.404 0.000 0.828 518 A CB -0.272 18.517 19.000 -0.352 0.000 1.099 518 A HN 0.641 nan 8.150 nan 0.000 0.516 519 L N 2.062 123.109 121.223 -0.293 0.000 2.426 519 L HA 0.411 4.731 4.340 -0.033 0.000 0.271 519 L C 1.477 178.250 176.870 -0.162 0.000 1.169 519 L CA -0.388 54.361 54.840 -0.152 0.000 0.836 519 L CB 0.129 42.114 42.059 -0.124 0.000 1.112 519 L HN 0.936 nan 8.230 nan 0.000 0.465 520 R N 2.018 122.449 120.500 -0.114 0.000 2.679 520 R HA 0.466 4.786 4.340 -0.033 0.000 0.269 520 R C 1.057 177.287 176.300 -0.116 0.000 1.076 520 R CA 0.288 56.325 56.100 -0.105 0.000 1.160 520 R CB -0.271 29.976 30.300 -0.089 0.000 1.054 520 R HN 0.867 nan 8.270 nan 0.000 0.507 521 A N 0.529 123.291 122.820 -0.097 0.000 2.070 521 A HA -0.105 4.195 4.320 -0.033 0.000 0.220 521 A C 1.105 178.641 177.584 -0.079 0.000 1.159 521 A CA 1.720 53.705 52.037 -0.087 0.000 0.656 521 A CB -0.108 18.851 19.000 -0.069 0.000 0.800 521 A HN 0.912 nan 8.150 nan 0.000 0.453 522 D N -1.415 118.934 120.400 -0.085 0.000 2.395 522 D HA 0.171 4.791 4.640 -0.033 0.000 0.213 522 D C -0.415 175.818 176.300 -0.110 0.000 1.110 522 D CA 0.141 54.094 54.000 -0.078 0.000 0.835 522 D CB 0.051 40.812 40.800 -0.064 0.000 0.965 522 D HN 0.157 nan 8.370 nan 0.000 0.505 523 E N -1.490 118.615 120.200 -0.158 0.000 2.248 523 E HA 0.582 4.912 4.350 -0.033 0.000 0.267 523 E C 0.558 177.036 176.600 -0.203 0.000 0.877 523 E CA -0.116 56.121 56.400 -0.271 0.000 0.759 523 E CB 0.967 30.384 29.700 -0.472 0.000 1.182 523 E HN 0.355 nan 8.360 nan 0.000 0.418 524 N N 0.967 119.588 118.700 -0.132 0.000 2.322 524 N HA 0.248 4.968 4.740 -0.033 0.000 0.194 524 N C 0.015 175.594 175.510 0.114 0.000 1.126 524 N CA 0.751 53.807 53.050 0.010 0.000 0.845 524 N CB -0.067 38.467 38.487 0.078 0.000 0.976 524 N HN 0.546 nan 8.380 nan 0.000 0.475 525 Y N -4.746 115.582 120.300 0.047 0.000 2.656 525 Y HA 0.614 5.144 4.550 -0.034 0.000 0.334 525 Y C -1.323 174.668 175.900 0.151 0.000 1.179 525 Y CA -2.218 55.938 58.100 0.092 0.000 1.050 525 Y CB 0.603 39.091 38.460 0.047 0.000 1.308 525 Y HN 0.037 nan 8.280 nan 0.000 0.456 526 Y N 1.477 121.956 120.300 0.298 0.000 2.377 526 Y HA 0.618 5.149 4.550 -0.032 0.000 0.339 526 Y C -0.953 175.210 175.900 0.438 0.000 1.011 526 Y CA -0.982 57.258 58.100 0.232 0.000 1.093 526 Y CB 1.654 40.191 38.460 0.128 0.000 1.201 526 Y HN 0.711 nan 8.280 nan 0.000 0.455 527 K N 4.697 124.883 120.400 -0.358 0.000 2.307 527 K HA 0.851 5.151 4.320 -0.033 0.000 0.263 527 K C -0.862 175.402 176.600 -0.560 0.000 0.973 527 K CA -0.039 56.156 56.287 -0.153 0.000 0.846 527 K CB 0.742 33.305 32.500 0.106 0.000 1.100 527 K HN 0.936 nan 8.250 nan 0.000 0.438 528 A N 2.935 125.677 122.820 -0.131 0.000 2.293 528 A HA 0.417 4.717 4.320 -0.033 0.000 0.302 528 A C 0.802 178.484 177.584 0.164 0.000 1.119 528 A CA -0.268 51.784 52.037 0.025 0.000 0.823 528 A CB 0.994 20.258 19.000 0.440 0.000 1.097 528 A HN 0.848 nan 8.150 nan 0.000 0.491 529 Q N -0.285 119.596 119.800 0.134 0.000 2.204 529 Q HA 0.104 4.424 4.340 -0.033 0.000 0.198 529 Q C 0.692 176.812 176.000 0.201 0.000 0.946 529 Q CA 1.783 57.682 55.803 0.159 0.000 0.859 529 Q CB 0.292 29.091 28.738 0.101 0.000 0.946 529 Q HN 0.960 nan 8.270 nan 0.000 0.474 530 T N -2.853 111.743 114.554 0.070 0.000 2.865 530 T HA 0.266 4.596 4.350 -0.033 0.000 0.294 530 T C -0.853 173.586 174.700 -0.436 0.000 1.119 530 T CA -0.868 61.215 62.100 -0.027 0.000 1.007 530 T CB 1.044 69.904 68.868 -0.012 0.000 1.225 530 T HN 0.059 nan 8.240 nan 0.000 0.515 531 H N 0.644 119.297 119.070 -0.694 0.000 2.944 531 H HA 0.453 4.989 4.556 -0.035 0.000 0.278 531 H C 0.779 175.399 175.328 -1.180 0.000 1.083 531 H CA 0.131 55.387 56.048 -1.321 0.000 1.479 531 H CB 0.163 29.509 29.762 -0.692 0.000 1.486 531 H HN 0.933 nan 8.280 nan 0.000 0.493 532 G N 2.977 110.834 108.800 -1.573 0.000 2.489 532 G HA2 0.359 4.299 3.960 -0.033 0.000 0.271 532 G HA3 0.359 4.299 3.960 -0.033 0.000 0.271 532 G C -0.474 174.060 174.900 -0.610 0.000 1.427 532 G CA -0.119 44.503 45.100 -0.797 0.000 1.057 532 G HN 0.781 nan 8.290 nan 0.000 0.532 533 K N -0.495 119.794 120.400 -0.186 0.000 2.231 533 K HA 0.437 4.737 4.320 -0.033 0.000 0.275 533 K C -1.279 175.474 176.600 0.255 0.000 1.105 533 K CA -0.571 55.731 56.287 0.025 0.000 0.931 533 K CB -0.000 32.525 32.500 0.041 0.000 1.296 533 K HN 0.398 nan 8.250 nan 0.000 0.446 534 W N 2.762 124.108 121.300 0.077 0.000 2.632 534 W HA 0.387 5.026 4.660 -0.036 0.000 0.328 534 W C -2.097 174.315 176.519 -0.178 0.000 1.044 534 W CA -2.816 54.491 57.345 -0.065 0.000 1.225 534 W CB 1.996 31.425 29.460 -0.051 0.000 1.396 534 W HN 0.422 nan 8.180 nan 0.000 0.499 535 P HA 0.023 nan 4.420 nan 0.000 0.241 535 P C 0.897 178.129 177.300 -0.114 0.000 1.760 535 P CA 0.188 63.251 63.100 -0.061 0.000 1.081 535 P CB -0.047 31.568 31.700 -0.141 0.000 1.975 536 V N 2.255 122.160 119.914 -0.015 0.000 2.469 536 V HA -0.251 3.849 4.120 -0.033 0.000 0.251 536 V C 2.245 178.369 176.094 0.050 0.000 1.064 536 V CA 1.882 64.186 62.300 0.008 0.000 1.066 536 V CB -0.766 31.150 31.823 0.155 0.000 0.667 536 V HN 0.385 nan 8.190 nan 0.000 0.461 537 K N -1.362 119.087 120.400 0.081 0.000 2.439 537 K HA -0.102 4.198 4.320 -0.033 0.000 0.197 537 K C 1.628 178.158 176.600 -0.117 0.000 1.041 537 K CA 0.905 57.093 56.287 -0.164 0.000 0.970 537 K CB -0.056 32.224 32.500 -0.367 0.000 0.773 537 K HN 0.578 nan 8.250 nan 0.000 0.479 538 W N -0.062 121.346 121.300 0.179 0.000 3.278 538 W HA 0.130 4.773 4.660 -0.029 0.000 0.308 538 W C 0.134 176.978 176.519 0.542 0.000 1.253 538 W CA -0.361 57.199 57.345 0.358 0.000 1.759 538 W CB 0.216 29.848 29.460 0.286 0.000 1.093 538 W HN -0.024 nan 8.180 nan 0.000 0.648 539 Y N 0.766 121.235 120.300 0.282 0.000 2.301 539 Y HA 0.415 4.945 4.550 -0.032 0.000 0.325 539 Y C 0.857 176.438 175.900 -0.532 0.000 1.203 539 Y CA -1.016 57.079 58.100 -0.009 0.000 1.255 539 Y CB 1.007 39.441 38.460 -0.043 0.000 1.232 539 Y HN -0.328 nan 8.280 nan 0.000 0.501 540 A N 4.208 126.633 122.820 -0.657 0.000 2.304 540 A HA 0.279 4.579 4.320 -0.033 0.000 0.271 540 A C -1.898 175.110 177.584 -0.961 0.000 1.091 540 A CA -1.566 49.657 52.037 -1.357 0.000 0.812 540 A CB 0.234 18.765 19.000 -0.782 0.000 1.056 540 A HN 0.546 nan 8.150 nan 0.000 0.489 541 P HA -0.213 nan 4.420 nan 0.000 0.216 541 P C 1.302 178.314 177.300 -0.479 0.000 1.153 541 P CA 1.683 64.338 63.100 -0.741 0.000 0.858 541 P CB 0.063 31.064 31.700 -1.166 0.000 0.789 542 E N -0.488 119.452 120.200 -0.433 0.000 2.265 542 E HA -0.174 4.156 4.350 -0.033 0.000 0.196 542 E C 1.523 177.932 176.600 -0.318 0.000 0.996 542 E CA 1.351 57.631 56.400 -0.201 0.000 0.832 542 E CB -1.453 28.107 29.700 -0.234 0.000 0.756 542 E HN 0.258 nan 8.360 nan 0.000 0.491 543 C N 1.012 119.974 119.300 -0.565 0.000 2.500 543 C HA 0.024 4.464 4.460 -0.033 0.000 0.279 543 C C 2.708 177.522 174.990 -0.294 0.000 1.288 543 C CA 0.008 58.501 59.018 -0.875 0.000 1.710 543 C CB -0.671 26.245 27.740 -1.373 0.000 2.052 543 C HN 0.356 nan 8.230 nan 0.000 0.488 544 I N 2.333 122.814 120.570 -0.149 0.000 2.202 544 I HA -0.114 4.036 4.170 -0.033 0.000 0.242 544 I C 2.087 178.220 176.117 0.027 0.000 1.091 544 I CA 1.605 62.959 61.300 0.090 0.000 1.368 544 I CB -1.488 36.518 38.000 0.011 0.000 1.058 544 I HN 0.416 nan 8.210 nan 0.000 0.410 545 N N -0.162 118.415 118.700 -0.206 0.000 2.290 545 N HA -0.106 4.614 4.740 -0.033 0.000 0.179 545 N C 1.409 176.483 175.510 -0.726 0.000 1.016 545 N CA 1.198 53.954 53.050 -0.490 0.000 0.871 545 N CB -0.067 38.013 38.487 -0.678 0.000 0.987 545 N HN 0.432 nan 8.380 nan 0.000 0.431 546 Y N -1.424 118.751 120.300 -0.209 0.000 2.527 546 Y HA 0.201 4.731 4.550 -0.033 0.000 0.247 546 Y C -0.268 175.551 175.900 -0.135 0.000 1.138 546 Y CA -0.590 57.366 58.100 -0.239 0.000 1.228 546 Y CB 0.363 38.679 38.460 -0.240 0.000 1.252 546 Y HN -0.163 nan 8.280 nan 0.000 0.531 547 Y N -0.167 120.122 120.300 -0.018 0.000 3.721 547 Y HA -0.302 4.229 4.550 -0.031 0.000 0.218 547 Y C 0.113 175.976 175.900 -0.062 0.000 1.188 547 Y CA -0.152 57.986 58.100 0.062 0.000 1.607 547 Y CB -2.263 36.361 38.460 0.275 0.000 1.496 547 Y HN 0.172 nan 8.280 nan 0.000 0.626 548 K N 0.026 120.308 120.400 -0.197 0.000 2.206 548 K HA 0.642 4.942 4.320 -0.033 0.000 0.264 548 K C -0.818 175.507 176.600 -0.458 0.000 0.967 548 K CA -0.477 55.678 56.287 -0.220 0.000 0.844 548 K CB 0.850 33.121 32.500 -0.381 0.000 1.099 548 K HN -0.050 nan 8.250 nan 0.000 0.441 549 F N 1.566 121.538 119.950 0.038 0.000 2.539 549 F HA 0.294 4.803 4.527 -0.031 0.000 0.328 549 F C 0.193 176.060 175.800 0.112 0.000 1.148 549 F CA -0.573 57.426 58.000 -0.002 0.000 0.940 549 F CB 1.905 40.898 39.000 -0.012 0.000 1.194 549 F HN 0.466 nan 8.300 nan 0.000 0.438 550 S N 0.372 116.195 115.700 0.205 0.000 2.745 550 S HA 0.448 4.898 4.470 -0.033 0.000 0.306 550 S C 0.641 175.353 174.600 0.188 0.000 1.137 550 S CA -0.644 57.674 58.200 0.195 0.000 0.900 550 S CB 1.560 64.842 63.200 0.136 0.000 1.176 550 S HN 0.344 nan 8.310 nan 0.000 0.520 551 S N 0.575 116.385 115.700 0.183 0.000 2.400 551 S HA -0.100 4.350 4.470 -0.033 0.000 0.232 551 S C 1.606 176.306 174.600 0.166 0.000 1.025 551 S CA 1.426 59.770 58.200 0.240 0.000 0.993 551 S CB -0.468 62.877 63.200 0.241 0.000 0.808 551 S HN 0.668 nan 8.310 nan 0.000 0.478 552 K N 0.883 121.330 120.400 0.077 0.000 2.155 552 K HA 0.041 4.342 4.320 -0.033 0.000 0.203 552 K C 2.330 178.971 176.600 0.068 0.000 1.052 552 K CA 1.175 57.468 56.287 0.011 0.000 0.948 552 K CB -0.140 32.363 32.500 0.006 0.000 0.728 552 K HN 0.207 nan 8.250 nan 0.000 0.448 553 S N 1.594 117.342 115.700 0.079 0.000 2.383 553 S HA -0.152 4.298 4.470 -0.033 0.000 0.229 553 S C 1.295 176.037 174.600 0.237 0.000 1.030 553 S CA 1.432 59.679 58.200 0.079 0.000 1.002 553 S CB -0.235 62.941 63.200 -0.040 0.000 0.829 553 S HN 0.281 nan 8.310 nan 0.000 0.467 554 D N 0.973 121.546 120.400 0.290 0.000 2.219 554 D HA 0.000 4.620 4.640 -0.033 0.000 0.205 554 D C 1.955 178.533 176.300 0.463 0.000 0.970 554 D CA 0.463 54.723 54.000 0.434 0.000 0.851 554 D CB -0.289 40.832 40.800 0.534 0.000 0.943 554 D HN 0.199 nan 8.370 nan 0.000 0.488 555 V N 0.888 120.858 119.914 0.094 0.000 2.407 555 V HA -0.190 3.910 4.120 -0.033 0.000 0.248 555 V C 2.159 178.385 176.094 0.220 0.000 1.055 555 V CA 1.156 63.333 62.300 -0.206 0.000 1.049 555 V CB -0.356 31.177 31.823 -0.483 0.000 0.662 555 V HN 0.386 nan 8.190 nan 0.000 0.455 556 W N 1.210 122.598 121.300 0.147 0.000 2.332 556 W HA -0.238 4.401 4.660 -0.035 0.000 0.321 556 W C 2.627 179.401 176.519 0.426 0.000 1.219 556 W CA 2.288 59.806 57.345 0.288 0.000 1.277 556 W CB -0.808 28.781 29.460 0.215 0.000 1.161 556 W HN 0.333 nan 8.180 nan 0.000 0.476 557 S N 1.013 117.204 115.700 0.818 0.000 2.381 557 S HA -0.321 4.129 4.470 -0.033 0.000 0.230 557 S C 1.585 176.547 174.600 0.603 0.000 1.052 557 S CA 2.113 60.757 58.200 0.738 0.000 1.068 557 S CB -1.352 62.233 63.200 0.642 0.000 0.918 557 S HN 0.352 nan 8.310 nan 0.000 0.448 558 F N 2.343 122.526 119.950 0.389 0.000 2.154 558 F HA -0.108 4.398 4.527 -0.034 0.000 0.301 558 F C 2.284 178.213 175.800 0.215 0.000 1.087 558 F CA 1.328 59.512 58.000 0.308 0.000 1.274 558 F CB -0.981 38.237 39.000 0.364 0.000 1.009 558 F HN 0.223 nan 8.300 nan 0.000 0.485 559 G N -0.464 108.403 108.800 0.112 0.000 2.408 559 G HA2 -0.180 3.760 3.960 -0.033 0.000 0.217 559 G HA3 -0.180 3.760 3.960 -0.033 0.000 0.217 559 G C 1.729 176.735 174.900 0.176 0.000 1.150 559 G CA 1.080 46.031 45.100 -0.248 0.000 0.776 559 G HN 0.337 nan 8.290 nan 0.000 0.542 560 V N 1.044 121.285 119.914 0.545 0.000 2.343 560 V HA -0.126 3.974 4.120 -0.033 0.000 0.247 560 V C 2.651 178.986 176.094 0.403 0.000 1.051 560 V CA 1.564 64.137 62.300 0.455 0.000 1.036 560 V CB -0.523 31.401 31.823 0.167 0.000 0.654 560 V HN 0.409 nan 8.190 nan 0.000 0.451 561 L N -1.051 120.379 121.223 0.344 0.000 2.083 561 L HA -0.220 4.100 4.340 -0.033 0.000 0.209 561 L C 2.440 179.343 176.870 0.056 0.000 1.083 561 L CA 1.794 56.781 54.840 0.244 0.000 0.752 561 L CB -0.136 42.014 42.059 0.151 0.000 0.899 561 L HN 0.283 nan 8.230 nan 0.000 0.433 562 M N -1.456 118.071 119.600 -0.120 0.000 2.067 562 M HA -0.292 4.168 4.480 -0.033 0.000 0.260 562 M C 2.076 178.502 176.300 0.211 0.000 1.069 562 M CA 2.488 57.744 55.300 -0.074 0.000 1.117 562 M CB -0.628 31.860 32.600 -0.187 0.000 1.334 562 M HN 0.474 nan 8.290 nan 0.000 0.407 563 W N 1.594 122.967 121.300 0.122 0.000 2.304 563 W HA -0.273 4.366 4.660 -0.035 0.000 0.315 563 W C 2.045 178.645 176.519 0.134 0.000 1.233 563 W CA 2.167 59.626 57.345 0.189 0.000 1.261 563 W CB -0.147 29.477 29.460 0.273 0.000 1.150 563 W HN 0.239 nan 8.180 nan 0.000 0.494 564 E N -0.317 120.147 120.200 0.440 0.000 2.058 564 E HA -0.247 4.083 4.350 -0.033 0.000 0.194 564 E C 2.324 178.912 176.600 -0.020 0.000 0.997 564 E CA 1.384 57.944 56.400 0.268 0.000 0.801 564 E CB -0.658 29.260 29.700 0.364 0.000 0.746 564 E HN 0.363 nan 8.360 nan 0.000 0.450 565 A N 0.819 123.590 122.820 -0.082 0.000 1.877 565 A HA -0.158 4.142 4.320 -0.033 0.000 0.216 565 A C 1.881 179.156 177.584 -0.513 0.000 1.186 565 A CA 1.214 53.066 52.037 -0.307 0.000 0.620 565 A CB -0.773 17.996 19.000 -0.386 0.000 0.822 565 A HN 0.181 nan 8.150 nan 0.000 0.443 566 F N 0.802 120.562 119.950 -0.318 0.000 2.407 566 F HA -0.029 4.479 4.527 -0.032 0.000 0.299 566 F C 1.995 177.572 175.800 -0.372 0.000 1.097 566 F CA 1.271 59.055 58.000 -0.360 0.000 1.422 566 F CB 0.004 38.852 39.000 -0.252 0.000 1.067 566 F HN 0.075 nan 8.300 nan 0.000 0.539 567 S N -1.416 114.082 115.700 -0.336 0.000 2.660 567 S HA 0.051 4.501 4.470 -0.033 0.000 0.227 567 S C -0.431 174.160 174.600 -0.014 0.000 0.948 567 S CA -0.339 57.662 58.200 -0.332 0.000 0.948 567 S CB -1.090 61.558 63.200 -0.919 0.000 0.779 567 S HN 0.417 nan 8.310 nan 0.000 0.487 568 Y N 0.896 121.108 120.300 -0.147 0.000 3.037 568 Y HA -0.261 4.269 4.550 -0.034 0.000 0.204 568 Y C 1.271 177.146 175.900 -0.041 0.000 1.275 568 Y CA 0.462 58.512 58.100 -0.084 0.000 1.066 568 Y CB -2.183 36.234 38.460 -0.072 0.000 1.305 568 Y HN 0.480 nan 8.280 nan 0.000 0.499 569 G N -2.020 106.809 108.800 0.049 0.000 2.143 569 G HA2 -0.066 3.874 3.960 -0.033 0.000 0.248 569 G HA3 -0.066 3.874 3.960 -0.033 0.000 0.248 569 G C 0.027 175.013 174.900 0.143 0.000 0.991 569 G CA 0.476 45.636 45.100 0.101 0.000 0.689 569 G HN 1.256 nan 8.290 nan 0.000 0.522 570 Q N -0.673 119.211 119.800 0.140 0.000 2.340 570 Q HA 0.808 5.128 4.340 -0.033 0.000 0.249 570 Q C 0.537 176.752 176.000 0.359 0.000 0.957 570 Q CA 1.031 56.960 55.803 0.210 0.000 0.882 570 Q CB 0.081 28.925 28.738 0.176 0.000 1.235 570 Q HN 2.115 nan 8.270 nan 0.000 0.439 571 K N 3.094 123.678 120.400 0.308 0.000 2.382 571 K HA 0.463 4.763 4.320 -0.033 0.000 0.275 571 K C -2.081 174.645 176.600 0.210 0.000 1.009 571 K CA -0.772 55.690 56.287 0.291 0.000 0.970 571 K CB -0.346 32.282 32.500 0.212 0.000 0.934 571 K HN 0.829 nan 8.250 nan 0.000 0.479 572 P HA 0.242 nan 4.420 nan 0.000 0.276 572 P C -0.734 176.315 177.300 -0.419 0.000 1.244 572 P CA -0.106 62.628 63.100 -0.610 0.000 0.801 572 P CB 0.037 31.262 31.700 -0.791 0.000 1.006 573 Y N -2.212 117.786 120.300 -0.504 0.000 3.305 573 Y HA -0.275 4.255 4.550 -0.034 0.000 0.212 573 Y C 1.203 177.001 175.900 -0.170 0.000 1.248 573 Y CA 0.411 58.316 58.100 -0.325 0.000 1.359 573 Y CB -1.985 36.281 38.460 -0.323 0.000 1.407 573 Y HN 0.432 nan 8.280 nan 0.000 0.572 574 R N 0.969 121.450 120.500 -0.031 0.000 2.585 574 R HA 0.384 4.704 4.340 -0.033 0.000 0.275 574 R C 1.289 177.608 176.300 0.032 0.000 1.018 574 R CA 0.752 56.870 56.100 0.028 0.000 1.072 574 R CB 0.651 30.988 30.300 0.060 0.000 0.953 574 R HN 0.804 nan 8.270 nan 0.000 0.419 575 G N 2.515 111.338 108.800 0.038 0.000 2.159 575 G HA2 -0.295 3.645 3.960 -0.033 0.000 0.256 575 G HA3 -0.295 3.645 3.960 -0.033 0.000 0.256 575 G C -0.100 174.813 174.900 0.022 0.000 0.977 575 G CA 0.481 45.599 45.100 0.030 0.000 0.652 575 G HN 0.568 nan 8.290 nan 0.000 0.531 576 M N 0.254 119.868 119.600 0.023 0.000 2.456 576 M HA 0.452 4.912 4.480 -0.033 0.000 0.324 576 M C 0.343 176.639 176.300 -0.007 0.000 1.124 576 M CA -0.699 54.605 55.300 0.006 0.000 0.959 576 M CB 1.891 34.496 32.600 0.008 0.000 1.692 576 M HN 0.036 nan 8.290 nan 0.000 0.444 577 K N 0.754 121.144 120.400 -0.017 0.000 2.168 577 K HA 0.294 4.594 4.320 -0.033 0.000 0.258 577 K C 1.209 177.779 176.600 -0.049 0.000 1.010 577 K CA -0.157 56.118 56.287 -0.020 0.000 0.929 577 K CB 0.676 33.167 32.500 -0.016 0.000 0.998 577 K HN 0.930 nan 8.250 nan 0.000 0.479 578 G N 0.901 109.680 108.800 -0.035 0.000 2.505 578 G HA2 -0.340 3.600 3.960 -0.033 0.000 0.220 578 G HA3 -0.340 3.600 3.960 -0.033 0.000 0.220 578 G C 1.528 176.392 174.900 -0.060 0.000 1.145 578 G CA 1.565 46.636 45.100 -0.047 0.000 0.761 578 G HN 0.669 nan 8.290 nan 0.000 0.571 579 S N 0.608 116.286 115.700 -0.037 0.000 2.383 579 S HA -0.045 4.405 4.470 -0.033 0.000 0.227 579 S C 1.962 176.530 174.600 -0.053 0.000 1.026 579 S CA 1.511 59.690 58.200 -0.036 0.000 0.981 579 S CB -0.306 62.880 63.200 -0.024 0.000 0.818 579 S HN 0.626 nan 8.310 nan 0.000 0.472 580 E N 1.110 121.275 120.200 -0.058 0.000 2.150 580 E HA -0.049 4.281 4.350 -0.033 0.000 0.193 580 E C 2.104 178.643 176.600 -0.103 0.000 0.985 580 E CA 1.102 57.465 56.400 -0.061 0.000 0.814 580 E CB -0.414 29.260 29.700 -0.042 0.000 0.752 580 E HN 0.402 nan 8.360 nan 0.000 0.466 581 V N 1.345 121.150 119.914 -0.181 0.000 2.261 581 V HA -0.265 3.835 4.120 -0.033 0.000 0.246 581 V C 2.345 178.299 176.094 -0.234 0.000 1.047 581 V CA 2.208 64.299 62.300 -0.348 0.000 1.015 581 V CB -0.869 30.566 31.823 -0.646 0.000 0.642 581 V HN 0.315 nan 8.190 nan 0.000 0.446 582 T N 0.654 115.111 114.554 -0.161 0.000 2.624 582 T HA -0.276 4.054 4.350 -0.033 0.000 0.268 582 T C 2.054 176.728 174.700 -0.044 0.000 1.041 582 T CA 2.026 64.073 62.100 -0.089 0.000 1.159 582 T CB -0.561 68.273 68.868 -0.056 0.000 0.863 582 T HN 0.592 nan 8.240 nan 0.000 0.434 583 A N 1.256 124.049 122.820 -0.046 0.000 1.902 583 A HA -0.075 4.225 4.320 -0.033 0.000 0.217 583 A C 2.323 179.898 177.584 -0.016 0.000 1.181 583 A CA 1.920 53.942 52.037 -0.025 0.000 0.623 583 A CB -0.741 18.243 19.000 -0.027 0.000 0.818 583 A HN 0.539 nan 8.150 nan 0.000 0.443 584 M N -0.460 119.123 119.600 -0.029 0.000 2.086 584 M HA -0.107 4.353 4.480 -0.033 0.000 0.261 584 M C 1.897 178.212 176.300 0.024 0.000 1.067 584 M CA 1.702 56.998 55.300 -0.007 0.000 1.116 584 M CB -0.300 32.293 32.600 -0.012 0.000 1.348 584 M HN 0.419 nan 8.290 nan 0.000 0.407 585 L N -0.284 120.958 121.223 0.031 0.000 2.131 585 L HA -0.204 4.116 4.340 -0.033 0.000 0.210 585 L C 2.324 179.298 176.870 0.173 0.000 1.092 585 L CA 1.309 56.230 54.840 0.135 0.000 0.759 585 L CB -0.722 41.431 42.059 0.155 0.000 0.903 585 L HN 0.443 nan 8.230 nan 0.000 0.435 586 E N 0.448 120.707 120.200 0.098 0.000 2.152 586 E HA -0.166 4.164 4.350 -0.033 0.000 0.192 586 E C 1.688 178.271 176.600 -0.028 0.000 0.983 586 E CA 0.648 57.068 56.400 0.033 0.000 0.818 586 E CB 0.238 29.949 29.700 0.018 0.000 0.758 586 E HN 0.412 nan 8.360 nan 0.000 0.467 587 K N -0.662 119.736 120.400 -0.002 0.000 2.525 587 K HA 0.023 4.323 4.320 -0.033 0.000 0.192 587 K C 0.977 177.578 176.600 0.003 0.000 1.029 587 K CA 0.509 56.791 56.287 -0.008 0.000 1.029 587 K CB 0.355 32.856 32.500 0.002 0.000 0.814 587 K HN 0.243 nan 8.250 nan 0.000 0.503 588 G N 1.973 110.786 108.800 0.022 0.000 2.148 588 G HA2 -0.292 3.648 3.960 -0.033 0.000 0.254 588 G HA3 -0.292 3.648 3.960 -0.033 0.000 0.254 588 G C -0.298 174.644 174.900 0.070 0.000 0.981 588 G CA 0.118 45.248 45.100 0.050 0.000 0.670 588 G HN 0.416 nan 8.290 nan 0.000 0.528 589 E N -0.097 120.140 120.200 0.061 0.000 2.349 589 E HA 0.705 5.035 4.350 -0.033 0.000 0.262 589 E C 0.583 177.213 176.600 0.051 0.000 1.088 589 E CA -0.468 55.965 56.400 0.055 0.000 0.899 589 E CB 0.632 30.355 29.700 0.038 0.000 1.044 589 E HN 0.189 nan 8.360 nan 0.000 0.420 590 R N 1.254 121.776 120.500 0.036 0.000 2.739 590 R HA 0.330 4.650 4.340 -0.033 0.000 0.271 590 R C -0.547 175.718 176.300 -0.059 0.000 1.010 590 R CA -0.911 55.159 56.100 -0.049 0.000 0.897 590 R CB 1.007 31.358 30.300 0.085 0.000 1.236 590 R HN 0.577 nan 8.270 nan 0.000 0.466 591 M N 1.092 120.496 119.600 -0.326 0.000 2.245 591 M HA 0.058 4.518 4.480 -0.033 0.000 0.335 591 M C 1.257 177.677 176.300 0.200 0.000 1.155 591 M CA 0.732 55.854 55.300 -0.297 0.000 1.055 591 M CB 0.268 32.280 32.600 -0.980 0.000 1.670 591 M HN 0.709 nan 8.290 nan 0.000 0.447 592 G N 1.519 110.422 108.800 0.173 0.000 2.636 592 G HA2 0.129 4.069 3.960 -0.033 0.000 0.246 592 G HA3 0.129 4.069 3.960 -0.033 0.000 0.246 592 G C -0.630 174.312 174.900 0.069 0.000 1.216 592 G CA -0.712 44.477 45.100 0.148 0.000 0.854 592 G HN 0.902 nan 8.290 nan 0.000 0.572 593 C N 2.139 121.128 119.300 -0.518 0.000 2.629 593 C HA 0.429 4.869 4.460 -0.033 0.000 0.410 593 C C -1.606 173.211 174.990 -0.289 0.000 1.339 593 C CA -1.687 56.844 59.018 -0.811 0.000 1.810 593 C CB -0.390 26.716 27.740 -1.057 0.000 2.549 593 C HN 0.553 nan 8.230 nan 0.000 0.589 594 P HA 0.227 nan 4.420 nan 0.000 0.269 594 P C -0.569 176.643 177.300 -0.146 0.000 1.209 594 P CA 0.258 63.206 63.100 -0.253 0.000 0.776 594 P CB 0.411 31.875 31.700 -0.395 0.000 0.876 595 A N 2.836 125.603 122.820 -0.088 0.000 2.566 595 A HA 0.369 4.669 4.320 -0.033 0.000 0.245 595 A C 1.607 179.189 177.584 -0.003 0.000 1.056 595 A CA 0.794 52.804 52.037 -0.045 0.000 0.757 595 A CB -1.469 17.511 19.000 -0.032 0.000 0.979 595 A HN 0.928 nan 8.150 nan 0.000 0.508 596 G N 0.711 109.508 108.800 -0.006 0.000 2.179 596 G HA2 -0.274 3.666 3.960 -0.033 0.000 0.260 596 G HA3 -0.274 3.666 3.960 -0.033 0.000 0.260 596 G C 0.674 175.596 174.900 0.037 0.000 0.977 596 G CA 0.443 45.565 45.100 0.038 0.000 0.641 596 G HN 1.757 nan 8.290 nan 0.000 0.533 597 C N 2.815 122.088 119.300 -0.045 0.000 2.576 597 C HA 0.601 5.041 4.460 -0.033 0.000 0.401 597 C C -1.030 173.840 174.990 -0.200 0.000 1.314 597 C CA -1.669 57.242 59.018 -0.178 0.000 1.855 597 C CB -0.040 27.511 27.740 -0.315 0.000 2.537 597 C HN 0.404 nan 8.230 nan 0.000 0.578 598 P HA 0.234 nan 4.420 nan 0.000 0.267 598 P C 0.813 177.994 177.300 -0.199 0.000 1.200 598 P CA 0.362 63.380 63.100 -0.137 0.000 0.772 598 P CB 0.449 32.108 31.700 -0.068 0.000 0.855 599 R N 2.773 123.201 120.500 -0.120 0.000 2.081 599 R HA -0.190 4.130 4.340 -0.033 0.000 0.235 599 R C 1.871 178.074 176.300 -0.162 0.000 1.131 599 R CA 2.085 58.135 56.100 -0.084 0.000 0.960 599 R CB -1.955 28.321 30.300 -0.040 0.000 0.856 599 R HN 0.570 nan 8.270 nan 0.000 0.436 600 E N 0.300 120.322 120.200 -0.296 0.000 2.118 600 E HA -0.116 4.215 4.350 -0.033 0.000 0.195 600 E C 2.205 178.529 176.600 -0.460 0.000 0.992 600 E CA 1.746 57.882 56.400 -0.441 0.000 0.804 600 E CB -0.052 29.152 29.700 -0.827 0.000 0.741 600 E HN 0.447 nan 8.360 nan 0.000 0.458 601 M N -0.924 118.371 119.600 -0.510 0.000 2.200 601 M HA -0.084 4.376 4.480 -0.033 0.000 0.265 601 M C 1.987 178.089 176.300 -0.331 0.000 1.066 601 M CA 1.106 56.134 55.300 -0.454 0.000 1.127 601 M CB -0.631 31.546 32.600 -0.705 0.000 1.379 601 M HN 0.187 nan 8.290 nan 0.000 0.420 602 Y N 2.207 122.270 120.300 -0.395 0.000 2.200 602 Y HA -0.216 4.314 4.550 -0.034 0.000 0.290 602 Y C 1.891 177.637 175.900 -0.255 0.000 1.137 602 Y CA 1.486 59.417 58.100 -0.281 0.000 1.163 602 Y CB -0.440 37.912 38.460 -0.181 0.000 0.988 602 Y HN 0.266 nan 8.280 nan 0.000 0.518 603 D N -0.041 120.204 120.400 -0.259 0.000 2.123 603 D HA -0.199 4.421 4.640 -0.033 0.000 0.196 603 D C 2.209 178.309 176.300 -0.334 0.000 0.992 603 D CA 1.459 55.280 54.000 -0.298 0.000 0.833 603 D CB -0.562 40.122 40.800 -0.193 0.000 0.954 603 D HN 0.388 nan 8.370 nan 0.000 0.455 604 L N 0.228 121.268 121.223 -0.305 0.000 2.027 604 L HA -0.069 4.251 4.340 -0.033 0.000 0.206 604 L C 2.285 178.914 176.870 -0.401 0.000 1.074 604 L CA 1.361 56.043 54.840 -0.265 0.000 0.745 604 L CB -0.513 41.449 42.059 -0.162 0.000 0.898 604 L HN -0.037 nan 8.230 nan 0.000 0.433 605 M N -0.404 118.873 119.600 -0.538 0.000 2.110 605 M HA -0.312 4.148 4.480 -0.033 0.000 0.257 605 M C 2.078 177.588 176.300 -1.316 0.000 1.071 605 M CA 2.246 56.945 55.300 -1.002 0.000 1.096 605 M CB -0.732 31.289 32.600 -0.965 0.000 1.300 605 M HN 0.384 nan 8.290 nan 0.000 0.411 606 N N 0.456 118.594 118.700 -0.937 0.000 2.205 606 N HA -0.147 4.574 4.740 -0.033 0.000 0.186 606 N C 1.586 176.877 175.510 -0.364 0.000 1.015 606 N CA 1.159 53.864 53.050 -0.574 0.000 0.862 606 N CB -0.272 37.937 38.487 -0.463 0.000 0.986 606 N HN 0.234 nan 8.380 nan 0.000 0.429 607 L N 0.704 121.720 121.223 -0.346 0.000 2.156 607 L HA -0.027 4.293 4.340 -0.033 0.000 0.208 607 L C 2.233 178.979 176.870 -0.206 0.000 1.095 607 L CA 1.270 55.986 54.840 -0.207 0.000 0.770 607 L CB -0.544 41.414 42.059 -0.169 0.000 0.914 607 L HN 0.100 nan 8.230 nan 0.000 0.439 608 C N -1.021 118.066 119.300 -0.355 0.000 2.435 608 C HA -0.121 4.319 4.460 -0.033 0.000 0.279 608 C C 1.562 176.388 174.990 -0.273 0.000 1.321 608 C CA 0.008 58.843 59.018 -0.304 0.000 1.752 608 C CB -1.263 26.240 27.740 -0.395 0.000 1.959 608 C HN 0.698 nan 8.230 nan 0.000 0.500 609 W N 1.519 122.552 121.300 -0.446 0.000 3.387 609 W HA 0.231 4.870 4.660 -0.034 0.000 0.403 609 W C 0.372 176.769 176.519 -0.204 0.000 1.073 609 W CA -0.569 56.283 57.345 -0.822 0.000 1.866 609 W CB -1.957 26.927 29.460 -0.961 0.000 0.981 609 W HN 0.193 nan 8.180 nan 0.000 0.802 610 T N 1.359 116.011 114.554 0.163 0.000 2.793 610 T HA -0.165 4.165 4.350 -0.033 0.000 0.289 610 T C 1.086 176.066 174.700 0.466 0.000 0.956 610 T CA 0.239 62.494 62.100 0.258 0.000 1.177 610 T CB 0.672 69.626 68.868 0.145 0.000 0.897 610 T HN 0.171 nan 8.240 nan 0.000 0.533 611 Y N 3.372 123.886 120.300 0.356 0.000 2.102 611 Y HA -0.194 4.336 4.550 -0.033 0.000 0.280 611 Y C 1.602 177.594 175.900 0.153 0.000 1.178 611 Y CA 2.253 60.530 58.100 0.295 0.000 1.146 611 Y CB -0.296 38.268 38.460 0.173 0.000 0.968 611 Y HN 0.769 nan 8.280 nan 0.000 0.504 612 D N -0.006 120.582 120.400 0.313 0.000 2.316 612 D HA 0.343 4.963 4.640 -0.033 0.000 0.245 612 D C 1.174 177.525 176.300 0.085 0.000 1.171 612 D CA 0.418 54.527 54.000 0.181 0.000 0.856 612 D CB 0.943 41.841 40.800 0.164 0.000 1.090 612 D HN 0.291 nan 8.370 nan 0.000 0.476 613 V N 1.861 121.783 119.914 0.013 0.000 2.380 613 V HA -0.259 3.841 4.120 -0.033 0.000 0.251 613 V C 2.580 178.678 176.094 0.006 0.000 1.063 613 V CA 3.092 65.388 62.300 -0.008 0.000 1.055 613 V CB -0.243 31.538 31.823 -0.070 0.000 0.657 613 V HN 0.819 nan 8.190 nan 0.000 0.455 614 E N -0.752 119.450 120.200 0.004 0.000 2.153 614 E HA -0.157 4.173 4.350 -0.033 0.000 0.194 614 E C 1.742 178.351 176.600 0.015 0.000 0.988 614 E CA 1.244 57.647 56.400 0.004 0.000 0.811 614 E CB -0.928 28.771 29.700 -0.002 0.000 0.746 614 E HN 0.887 nan 8.360 nan 0.000 0.466 615 N N 0.252 118.970 118.700 0.031 0.000 2.353 615 N HA 0.050 4.770 4.740 -0.033 0.000 0.185 615 N C 0.683 176.210 175.510 0.028 0.000 1.098 615 N CA -0.008 53.059 53.050 0.030 0.000 0.872 615 N CB 0.136 38.647 38.487 0.040 0.000 0.970 615 N HN 0.258 nan 8.380 nan 0.000 0.467 616 R N 2.761 123.283 120.500 0.037 0.000 2.389 616 R HA 0.156 4.476 4.340 -0.033 0.000 0.295 616 R C -2.268 174.022 176.300 -0.017 0.000 1.075 616 R CA -1.121 54.997 56.100 0.029 0.000 1.005 616 R CB 0.625 30.970 30.300 0.075 0.000 0.987 616 R HN -0.061 nan 8.270 nan 0.000 0.452 617 P HA 0.031 nan 4.420 nan 0.000 0.269 617 P C -0.339 176.884 177.300 -0.127 0.000 1.217 617 P CA -0.120 62.935 63.100 -0.074 0.000 0.783 617 P CB 0.633 32.281 31.700 -0.087 0.000 0.898 618 G N -0.276 108.458 108.800 -0.109 0.000 2.535 618 G HA2 0.334 4.274 3.960 -0.033 0.000 0.303 618 G HA3 0.334 4.274 3.960 -0.033 0.000 0.303 618 G C 0.247 175.052 174.900 -0.159 0.000 1.237 618 G CA -0.709 44.312 45.100 -0.132 0.000 0.986 618 G HN 0.346 nan 8.290 nan 0.000 0.494 619 F N 0.354 120.282 119.950 -0.038 0.000 2.293 619 F HA 0.035 4.542 4.527 -0.033 0.000 0.297 619 F C 2.942 178.699 175.800 -0.072 0.000 1.089 619 F CA 1.031 58.973 58.000 -0.096 0.000 1.377 619 F CB 0.190 39.125 39.000 -0.108 0.000 1.051 619 F HN 0.428 nan 8.300 nan 0.000 0.511 620 A N 0.354 123.261 122.820 0.145 0.000 1.892 620 A HA -0.230 4.070 4.320 -0.033 0.000 0.218 620 A C 2.386 180.007 177.584 0.062 0.000 1.188 620 A CA 2.054 54.145 52.037 0.090 0.000 0.631 620 A CB -1.282 17.761 19.000 0.071 0.000 0.822 620 A HN 0.333 nan 8.150 nan 0.000 0.447 621 A N -0.816 122.024 122.820 0.034 0.000 1.873 621 A HA 0.033 4.333 4.320 -0.033 0.000 0.215 621 A C 2.258 179.850 177.584 0.012 0.000 1.186 621 A CA 1.770 53.816 52.037 0.014 0.000 0.616 621 A CB -0.971 18.023 19.000 -0.010 0.000 0.823 621 A HN 0.409 nan 8.150 nan 0.000 0.442 622 V N 0.382 120.291 119.914 -0.008 0.000 2.295 622 V HA -0.232 3.868 4.120 -0.033 0.000 0.246 622 V C 2.675 178.804 176.094 0.058 0.000 1.049 622 V CA 2.189 64.489 62.300 -0.000 0.000 1.024 622 V CB -0.682 31.090 31.823 -0.085 0.000 0.648 622 V HN 0.685 nan 8.190 nan 0.000 0.447 623 E N 0.201 120.442 120.200 0.069 0.000 2.118 623 E HA -0.248 4.082 4.350 -0.033 0.000 0.195 623 E C 2.173 178.865 176.600 0.152 0.000 0.992 623 E CA 1.544 58.010 56.400 0.109 0.000 0.804 623 E CB -0.201 29.535 29.700 0.060 0.000 0.741 623 E HN 0.463 nan 8.360 nan 0.000 0.458 624 L N 1.102 122.384 121.223 0.098 0.000 2.056 624 L HA -0.158 4.163 4.340 -0.033 0.000 0.207 624 L C 2.846 179.745 176.870 0.048 0.000 1.078 624 L CA 2.740 57.627 54.840 0.077 0.000 0.749 624 L CB -0.985 41.113 42.059 0.065 0.000 0.901 624 L HN 0.089 nan 8.230 nan 0.000 0.433 625 R N -0.194 120.336 120.500 0.050 0.000 2.091 625 R HA -0.119 4.201 4.340 -0.033 0.000 0.238 625 R C 2.196 178.530 176.300 0.057 0.000 1.136 625 R CA 2.196 58.321 56.100 0.042 0.000 0.959 625 R CB -1.796 28.519 30.300 0.024 0.000 0.856 625 R HN 0.566 nan 8.270 nan 0.000 0.437 626 L N -0.312 120.961 121.223 0.082 0.000 2.109 626 L HA -0.051 4.270 4.340 -0.033 0.000 0.207 626 L C 3.046 179.807 176.870 -0.181 0.000 1.086 626 L CA 1.501 56.395 54.840 0.088 0.000 0.760 626 L CB -0.284 41.923 42.059 0.247 0.000 0.910 626 L HN 0.440 nan 8.230 nan 0.000 0.437 627 R N 0.196 120.484 120.500 -0.352 0.000 2.073 627 R HA -0.186 4.134 4.340 -0.033 0.000 0.234 627 R C 1.971 177.843 176.300 -0.713 0.000 1.134 627 R CA 1.863 57.497 56.100 -0.778 0.000 0.952 627 R CB -0.140 30.006 30.300 -0.256 0.000 0.850 627 R HN 0.370 nan 8.270 nan 0.000 0.433 628 N N -0.257 118.280 118.700 -0.271 0.000 2.216 628 N HA -0.171 4.549 4.740 -0.033 0.000 0.183 628 N C 1.396 176.867 175.510 -0.066 0.000 1.017 628 N CA 1.037 54.023 53.050 -0.108 0.000 0.861 628 N CB -0.417 38.089 38.487 0.030 0.000 0.986 628 N HN 0.305 nan 8.380 nan 0.000 0.428 629 Y N -0.010 120.216 120.300 -0.123 0.000 2.337 629 Y HA -0.124 4.406 4.550 -0.034 0.000 0.293 629 Y C 2.240 178.118 175.900 -0.036 0.000 1.123 629 Y CA 0.792 58.862 58.100 -0.049 0.000 1.201 629 Y CB -0.381 38.071 38.460 -0.013 0.000 1.011 629 Y HN 0.046 nan 8.280 nan 0.000 0.545 630 Y N 0.483 120.620 120.300 -0.272 0.000 2.181 630 Y HA -0.272 4.259 4.550 -0.032 0.000 0.288 630 Y C 1.547 177.297 175.900 -0.250 0.000 1.146 630 Y CA 2.071 59.995 58.100 -0.294 0.000 1.164 630 Y CB -1.015 37.204 38.460 -0.401 0.000 0.982 630 Y HN 0.273 nan 8.280 nan 0.000 0.515 631 Y N -2.222 117.881 120.300 -0.328 0.000 2.466 631 Y HA 0.284 4.815 4.550 -0.033 0.000 0.272 631 Y C 1.560 177.283 175.900 -0.295 0.000 1.169 631 Y CA -0.464 57.384 58.100 -0.420 0.000 1.285 631 Y CB -1.083 37.168 38.460 -0.348 0.000 1.078 631 Y HN -0.032 nan 8.280 nan 0.000 0.523 632 D N 1.189 121.519 120.400 -0.117 0.000 2.106 632 D HA -0.170 4.450 4.640 -0.033 0.000 0.191 632 D C 2.224 178.368 176.300 -0.260 0.000 0.997 632 D CA 1.834 55.722 54.000 -0.187 0.000 0.834 632 D CB -0.205 40.422 40.800 -0.288 0.000 0.956 632 D HN 0.273 nan 8.370 nan 0.000 0.448 633 V N 0.117 119.793 119.914 -0.396 0.000 2.358 633 V HA -0.172 3.928 4.120 -0.033 0.000 0.246 633 V C 2.571 178.536 176.094 -0.215 0.000 1.047 633 V CA 0.890 63.004 62.300 -0.311 0.000 1.035 633 V CB -0.392 31.253 31.823 -0.297 0.000 0.658 633 V HN 0.072 nan 8.190 nan 0.000 0.452 634 V N 1.140 120.875 119.914 -0.299 0.000 2.392 634 V HA -0.301 3.799 4.120 -0.033 0.000 0.249 634 V C 2.711 178.711 176.094 -0.158 0.000 1.059 634 V CA 2.560 64.699 62.300 -0.269 0.000 1.051 634 V CB -1.546 30.023 31.823 -0.425 0.000 0.658 634 V HN 0.822 nan 8.190 nan 0.000 0.455 635 N N -0.900 117.716 118.700 -0.140 0.000 2.396 635 N HA -0.108 4.612 4.740 -0.033 0.000 0.180 635 N C 1.220 176.683 175.510 -0.078 0.000 1.028 635 N CA 0.904 53.895 53.050 -0.098 0.000 0.893 635 N CB -0.154 38.282 38.487 -0.085 0.000 0.967 635 N HN 0.616 nan 8.380 nan 0.000 0.440 636 E N 0.000 120.149 120.200 -0.086 0.000 2.725 636 E HA 0.000 4.330 4.350 -0.033 0.000 0.291 636 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 636 E CB 0.000 29.663 29.700 -0.061 0.000 0.812 636 E HN 0.000 nan 8.360 nan 0.000 0.440