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 1xbc_1_A DATA FIRST_RESID 363 DATA SEQUENCE VYLDRKLLTL EDKELGSGNF GTVKKGYYQM KKVVKTVAVK 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 0.000 175.993 176.094 -0.169 0.000 1.182 363 V CA 0.000 62.240 62.300 -0.100 0.000 1.235 363 V CB 0.000 31.736 31.823 -0.145 0.000 1.184 364 Y N 1.267 121.576 120.300 0.016 0.000 2.310 364 Y HA 0.754 5.288 4.550 -0.026 0.000 0.326 364 Y C 0.250 176.162 175.900 0.020 0.000 1.151 364 Y CA -0.492 57.626 58.100 0.029 0.000 1.195 364 Y CB 1.546 40.033 38.460 0.045 0.000 1.210 364 Y HN 0.347 nan 8.280 nan 0.000 0.483 365 L N 2.002 123.326 121.223 0.169 0.000 2.331 365 L HA 0.408 4.733 4.340 -0.025 0.000 0.268 365 L C -0.524 176.460 176.870 0.191 0.000 1.015 365 L CA -1.090 53.828 54.840 0.130 0.000 0.807 365 L CB 1.185 43.214 42.059 -0.051 0.000 1.293 365 L HN 0.510 nan 8.230 nan 0.000 0.451 366 D N 0.348 120.912 120.400 0.273 0.000 2.317 366 D HA 0.123 4.748 4.640 -0.025 0.000 0.234 366 D C 0.674 177.088 176.300 0.191 0.000 1.112 366 D CA -0.351 53.762 54.000 0.187 0.000 0.840 366 D CB 1.640 42.522 40.800 0.137 0.000 1.078 366 D HN 0.314 nan 8.370 nan 0.000 0.486 367 R N 3.540 124.106 120.500 0.110 0.000 2.152 367 R HA -0.148 4.177 4.340 -0.025 0.000 0.232 367 R C 1.992 178.331 176.300 0.066 0.000 1.117 367 R CA 2.192 58.343 56.100 0.085 0.000 0.981 367 R CB -0.469 29.852 30.300 0.036 0.000 0.870 367 R HN 0.424 nan 8.270 nan 0.000 0.451 368 K N 0.262 120.686 120.400 0.040 0.000 2.288 368 K HA 0.059 4.364 4.320 -0.025 0.000 0.201 368 K C 1.936 178.524 176.600 -0.020 0.000 1.048 368 K CA 1.444 57.736 56.287 0.008 0.000 0.956 368 K CB -0.551 31.946 32.500 -0.005 0.000 0.746 368 K HN 0.335 nan 8.250 nan 0.000 0.461 369 L N -0.427 120.773 121.223 -0.039 0.000 2.592 369 L HA 0.291 4.616 4.340 -0.025 0.000 0.227 369 L C 0.437 177.231 176.870 -0.128 0.000 1.127 369 L CA -0.271 54.444 54.840 -0.207 0.000 0.884 369 L CB 0.332 42.083 42.059 -0.514 0.000 1.065 369 L HN 0.293 nan 8.230 nan 0.000 0.457 370 L N -0.099 121.187 121.223 0.106 0.000 2.313 370 L HA 0.470 4.795 4.340 -0.025 0.000 0.283 370 L C -0.458 176.497 176.870 0.142 0.000 1.013 370 L CA 0.265 55.238 54.840 0.223 0.000 0.816 370 L CB 1.751 43.979 42.059 0.281 0.000 1.236 370 L HN -0.192 nan 8.230 nan 0.000 0.419 371 T N 6.186 120.844 114.554 0.175 0.000 2.792 371 T HA 0.544 4.879 4.350 -0.025 0.000 0.280 371 T C -0.386 174.431 174.700 0.195 0.000 0.990 371 T CA -0.334 61.868 62.100 0.170 0.000 0.960 371 T CB 0.931 69.905 68.868 0.177 0.000 0.939 371 T HN 0.416 nan 8.240 nan 0.000 0.439 372 L N 2.909 124.211 121.223 0.132 0.000 2.282 372 L HA 0.640 4.965 4.340 -0.025 0.000 0.288 372 L C 0.955 177.892 176.870 0.111 0.000 1.033 372 L CA -0.748 54.151 54.840 0.100 0.000 0.807 372 L CB 0.755 42.854 42.059 0.066 0.000 1.209 372 L HN 0.813 nan 8.230 nan 0.000 0.423 373 E N 0.745 121.009 120.200 0.107 0.000 2.385 373 E HA 0.369 4.704 4.350 -0.025 0.000 0.254 373 E C 0.715 177.356 176.600 0.068 0.000 1.228 373 E CA 0.294 56.765 56.400 0.118 0.000 0.956 373 E CB 0.151 29.933 29.700 0.136 0.000 1.116 373 E HN 0.799 nan 8.360 nan 0.000 0.507 374 D N -0.910 119.528 120.400 0.064 0.000 2.347 374 D HA 0.270 4.895 4.640 -0.025 0.000 0.213 374 D C 1.176 177.497 176.300 0.035 0.000 0.985 374 D CA 1.040 55.066 54.000 0.044 0.000 0.879 374 D CB -0.525 40.299 40.800 0.040 0.000 0.919 374 D HN 0.782 nan 8.370 nan 0.000 0.526 375 K N 1.300 121.721 120.400 0.035 0.000 2.294 375 K HA 0.344 4.649 4.320 -0.025 0.000 0.288 375 K C 0.034 176.644 176.600 0.017 0.000 1.072 375 K CA -0.216 56.085 56.287 0.024 0.000 0.960 375 K CB -0.511 32.001 32.500 0.020 0.000 1.043 375 K HN 0.602 nan 8.250 nan 0.000 0.455 376 E N 3.283 123.494 120.200 0.020 0.000 2.257 376 E HA 0.137 4.472 4.350 -0.025 0.000 0.278 376 E C 0.167 176.779 176.600 0.021 0.000 1.049 376 E CA -0.185 56.228 56.400 0.021 0.000 0.876 376 E CB 0.550 30.262 29.700 0.019 0.000 1.035 376 E HN 0.636 nan 8.360 nan 0.000 0.419 377 L N 3.401 124.638 121.223 0.024 0.000 2.162 377 L HA 0.224 4.549 4.340 -0.025 0.000 0.205 377 L C 1.223 178.114 176.870 0.035 0.000 1.086 377 L CA 0.748 55.602 54.840 0.024 0.000 0.778 377 L CB 0.066 42.134 42.059 0.016 0.000 0.928 377 L HN 0.608 nan 8.230 nan 0.000 0.446 378 G N -1.251 107.580 108.800 0.051 0.000 2.495 378 G HA2 0.496 4.441 3.960 -0.025 0.000 0.294 378 G HA3 0.496 4.441 3.960 -0.025 0.000 0.294 378 G C -1.666 173.264 174.900 0.051 0.000 1.397 378 G CA 0.077 45.210 45.100 0.054 0.000 0.790 378 G HN 0.004 nan 8.290 nan 0.000 0.486 379 S N -1.523 114.174 115.700 -0.006 0.000 2.556 379 S HA 0.927 5.382 4.470 -0.025 0.000 0.271 379 S C -0.054 174.364 174.600 -0.304 0.000 1.135 379 S CA 0.077 58.179 58.200 -0.164 0.000 0.858 379 S CB 1.806 64.919 63.200 -0.145 0.000 1.114 379 S HN 2.104 nan 8.310 nan 0.000 0.468 380 G N -0.007 108.297 108.800 -0.827 0.000 3.021 380 G HA2 0.608 4.553 3.960 -0.025 0.000 0.290 380 G HA3 0.608 4.553 3.960 -0.025 0.000 0.290 380 G C 0.604 175.108 174.900 -0.661 0.000 1.291 380 G CA -0.123 44.558 45.100 -0.698 0.000 0.834 380 G HN 0.987 nan 8.290 nan 0.000 0.564 381 N N -0.739 117.754 118.700 -0.346 0.000 2.244 381 N HA 0.006 4.731 4.740 -0.025 0.000 0.183 381 N C 2.130 177.551 175.510 -0.148 0.000 1.016 381 N CA 2.113 55.062 53.050 -0.168 0.000 0.866 381 N CB -0.823 37.653 38.487 -0.018 0.000 0.980 381 N HN 0.641 nan 8.380 nan 0.000 0.430 382 F N -1.468 118.488 119.950 0.010 0.000 2.293 382 F HA 0.358 4.894 4.527 0.014 0.000 0.300 382 F C 1.454 177.267 175.800 0.021 0.000 1.086 382 F CA 0.436 58.444 58.000 0.013 0.000 1.375 382 F CB -0.313 38.691 39.000 0.008 0.000 1.045 382 F HN 0.483 nan 8.300 nan 0.000 0.516 383 G N 0.017 108.567 108.800 -0.416 0.000 2.181 383 G HA2 0.270 4.215 3.960 -0.025 0.000 0.098 383 G HA3 0.270 4.215 3.960 -0.025 0.000 0.098 383 G C -0.572 174.134 174.900 -0.323 0.000 1.237 383 G CA -0.159 44.838 45.100 -0.172 0.000 1.238 383 G HN 0.692 nan 8.290 nan 0.000 0.468 384 T N -2.395 112.192 114.554 0.055 0.000 2.883 384 T HA 0.742 5.077 4.350 -0.025 0.000 0.296 384 T C -1.078 173.807 174.700 0.309 0.000 1.117 384 T CA -0.257 61.907 62.100 0.107 0.000 1.006 384 T CB 2.062 70.955 68.868 0.042 0.000 1.191 384 T HN 1.328 nan 8.240 nan 0.000 0.508 385 V N 1.584 121.633 119.914 0.226 0.000 2.448 385 V HA 0.626 4.731 4.120 -0.025 0.000 0.295 385 V C -0.250 175.890 176.094 0.077 0.000 1.025 385 V CA -0.771 61.622 62.300 0.155 0.000 0.859 385 V CB 1.503 33.411 31.823 0.143 0.000 0.988 385 V HN 0.907 nan 8.190 nan 0.000 0.431 386 K N 2.624 123.053 120.400 0.047 0.000 2.375 386 K HA 0.525 4.830 4.320 -0.025 0.000 0.249 386 K C -0.658 175.932 176.600 -0.017 0.000 0.942 386 K CA -0.977 55.322 56.287 0.020 0.000 0.806 386 K CB 2.719 35.236 32.500 0.029 0.000 1.227 386 K HN 0.535 nan 8.250 nan 0.000 0.430 387 K N 0.646 121.021 120.400 -0.042 0.000 2.382 387 K HA 0.296 4.601 4.320 -0.025 0.000 0.275 387 K C -0.241 176.265 176.600 -0.156 0.000 1.009 387 K CA 0.072 56.290 56.287 -0.116 0.000 0.970 387 K CB 0.689 33.114 32.500 -0.125 0.000 0.934 387 K HN 0.794 nan 8.250 nan 0.000 0.479 388 G N 1.777 110.413 108.800 -0.273 0.000 2.687 388 G HA2 0.483 4.428 3.960 -0.025 0.000 0.291 388 G HA3 0.483 4.428 3.960 -0.025 0.000 0.291 388 G C -2.073 172.562 174.900 -0.441 0.000 1.420 388 G CA -0.662 44.295 45.100 -0.239 0.000 0.796 388 G HN 0.486 nan 8.290 nan 0.000 0.485 389 Y N -0.724 119.619 120.300 0.071 0.000 2.373 389 Y HA 0.556 5.092 4.550 -0.024 0.000 0.336 389 Y C -1.221 174.761 175.900 0.136 0.000 0.979 389 Y CA -0.809 57.338 58.100 0.079 0.000 1.080 389 Y CB 2.581 41.065 38.460 0.040 0.000 1.190 389 Y HN 0.580 nan 8.280 nan 0.000 0.446 390 Y N 3.090 123.466 120.300 0.127 0.000 2.326 390 Y HA 0.394 4.929 4.550 -0.026 0.000 0.331 390 Y C -0.431 175.509 175.900 0.066 0.000 0.962 390 Y CA -1.277 56.868 58.100 0.075 0.000 1.167 390 Y CB 1.381 39.862 38.460 0.035 0.000 1.148 390 Y HN 0.629 nan 8.280 nan 0.000 0.463 391 Q N 5.994 125.559 119.800 -0.393 0.000 2.296 391 Q HA 0.287 4.612 4.340 -0.025 0.000 0.263 391 Q C -0.895 174.907 176.000 -0.331 0.000 1.026 391 Q CA 0.111 55.747 55.803 -0.278 0.000 0.912 391 Q CB 0.484 29.085 28.738 -0.228 0.000 1.198 391 Q HN 0.742 nan 8.270 nan 0.000 0.407 392 M N 3.132 122.669 119.600 -0.105 0.000 2.356 392 M HA 0.288 4.753 4.480 -0.025 0.000 0.219 392 M C 1.560 177.840 176.300 -0.034 0.000 1.004 392 M CA 0.380 55.664 55.300 -0.027 0.000 1.427 392 M CB -0.657 31.973 32.600 0.049 0.000 1.197 392 M HN 0.663 nan 8.290 nan 0.000 0.739 393 K N 0.752 121.150 120.400 -0.003 0.000 2.063 393 K HA -0.129 4.176 4.320 -0.025 0.000 0.208 393 K C 1.814 178.407 176.600 -0.013 0.000 1.048 393 K CA 2.322 58.606 56.287 -0.006 0.000 0.928 393 K CB -0.327 32.176 32.500 0.005 0.000 0.713 393 K HN 0.630 nan 8.250 nan 0.000 0.442 394 K N -1.604 118.792 120.400 -0.008 0.000 2.598 394 K HA 0.157 4.462 4.320 -0.025 0.000 0.214 394 K C -0.029 176.567 176.600 -0.006 0.000 1.575 394 K CA 0.476 56.758 56.287 -0.009 0.000 1.042 394 K CB 1.418 33.916 32.500 -0.003 0.000 1.338 394 K HN 0.319 nan 8.250 nan 0.000 0.590 395 V N -0.917 118.998 119.914 0.001 0.000 2.994 395 V HA 0.661 4.766 4.120 -0.025 0.000 0.318 395 V C -0.229 175.873 176.094 0.014 0.000 1.085 395 V CA -0.852 61.455 62.300 0.012 0.000 0.998 395 V CB 2.017 33.855 31.823 0.024 0.000 1.063 395 V HN -0.259 nan 8.190 nan 0.000 0.447 396 V N 2.244 122.177 119.914 0.031 0.000 2.459 396 V HA 0.490 4.595 4.120 -0.025 0.000 0.295 396 V C 0.020 176.181 176.094 0.112 0.000 1.029 396 V CA -0.560 61.776 62.300 0.060 0.000 0.874 396 V CB 1.479 33.331 31.823 0.049 0.000 0.985 396 V HN 1.001 nan 8.190 nan 0.000 0.438 397 K N 2.789 123.275 120.400 0.143 0.000 2.265 397 K HA 0.446 4.751 4.320 -0.025 0.000 0.267 397 K C -0.205 176.473 176.600 0.129 0.000 0.994 397 K CA -0.417 55.948 56.287 0.129 0.000 0.860 397 K CB 1.166 33.740 32.500 0.122 0.000 1.099 397 K HN 0.739 nan 8.250 nan 0.000 0.448 398 T N 3.210 117.808 114.554 0.073 0.000 2.888 398 T HA 0.185 4.520 4.350 -0.025 0.000 0.301 398 T C -0.137 174.513 174.700 -0.082 0.000 1.001 398 T CA -0.467 61.593 62.100 -0.068 0.000 1.147 398 T CB 0.433 69.257 68.868 -0.072 0.000 0.931 398 T HN 0.446 nan 8.240 nan 0.000 0.541 399 V N -0.047 119.785 119.914 -0.137 0.000 3.040 399 V HA 0.989 5.094 4.120 -0.025 0.000 0.312 399 V C -0.464 175.560 176.094 -0.116 0.000 1.115 399 V CA -1.657 60.584 62.300 -0.098 0.000 0.998 399 V CB 1.787 33.573 31.823 -0.060 0.000 1.042 399 V HN 0.973 nan 8.190 nan 0.000 0.433 400 A N 1.981 124.748 122.820 -0.088 0.000 2.305 400 A HA 0.863 5.168 4.320 -0.025 0.000 0.322 400 A C -0.586 176.964 177.584 -0.057 0.000 1.187 400 A CA -0.657 51.338 52.037 -0.069 0.000 0.825 400 A CB 1.350 20.316 19.000 -0.057 0.000 1.164 400 A HN 1.423 nan 8.150 nan 0.000 0.498 401 V N 3.104 122.998 119.914 -0.033 0.000 2.407 401 V HA 0.322 4.427 4.120 -0.025 0.000 0.291 401 V C 0.167 176.269 176.094 0.012 0.000 1.018 401 V CA -0.744 61.545 62.300 -0.018 0.000 0.842 401 V CB 1.482 33.304 31.823 -0.002 0.000 0.996 401 V HN 0.911 nan 8.190 nan 0.000 0.426 402 K N 5.028 125.423 120.400 -0.009 0.000 2.276 402 K HA 0.580 4.885 4.320 -0.025 0.000 0.285 402 K C -1.075 175.572 176.600 0.078 0.000 1.062 402 K CA -0.320 55.971 56.287 0.007 0.000 0.918 402 K CB 0.580 32.985 32.500 -0.157 0.000 1.055 402 K HN 0.614 nan 8.250 nan 0.000 0.477 403 I N 6.291 126.961 120.570 0.167 0.000 2.406 403 I HA 0.237 4.392 4.170 -0.025 0.000 0.290 403 I C -0.080 176.171 176.117 0.224 0.000 0.999 403 I CA -0.704 60.694 61.300 0.164 0.000 1.124 403 I CB 1.435 39.506 38.000 0.118 0.000 1.289 403 I HN 0.433 nan 8.210 nan 0.000 0.441 412 A N 0.835 123.659 122.820 0.007 0.000 1.929 412 A HA 0.080 4.386 4.320 -0.025 0.000 0.216 412 A C 2.178 179.760 177.584 -0.004 0.000 1.176 412 A CA 1.529 53.567 52.037 0.002 0.000 0.628 412 A CB -0.781 18.227 19.000 0.013 0.000 0.816 412 A HN 0.169 nan 8.150 nan 0.000 0.444 413 L N -0.345 120.886 121.223 0.013 0.000 2.093 413 L HA -0.128 4.197 4.340 -0.025 0.000 0.208 413 L C 2.552 179.398 176.870 -0.039 0.000 1.085 413 L CA 1.699 56.553 54.840 0.024 0.000 0.755 413 L CB -0.437 41.666 42.059 0.074 0.000 0.904 413 L HN 0.360 nan 8.230 nan 0.000 0.435 414 K N 0.276 120.625 120.400 -0.085 0.000 2.057 414 K HA -0.195 4.110 4.320 -0.025 0.000 0.206 414 K C 1.476 177.887 176.600 -0.316 0.000 1.050 414 K CA 1.720 57.839 56.287 -0.281 0.000 0.935 414 K CB -0.064 32.262 32.500 -0.290 0.000 0.715 414 K HN 0.278 nan 8.250 nan 0.000 0.439 415 D N 0.567 120.856 120.400 -0.184 0.000 2.183 415 D HA -0.119 4.506 4.640 -0.025 0.000 0.203 415 D C 2.120 178.341 176.300 -0.131 0.000 0.969 415 D CA 1.460 55.368 54.000 -0.154 0.000 0.842 415 D CB 0.040 40.788 40.800 -0.086 0.000 0.957 415 D HN 0.540 nan 8.370 nan 0.000 0.484 416 E N 0.952 121.090 120.200 -0.102 0.000 2.072 416 E HA -0.091 4.244 4.350 -0.025 0.000 0.191 416 E C 2.037 178.567 176.600 -0.118 0.000 0.985 416 E CA 0.627 56.978 56.400 -0.082 0.000 0.801 416 E CB -0.868 28.808 29.700 -0.040 0.000 0.750 416 E HN 0.204 nan 8.360 nan 0.000 0.452 417 L N -0.116 121.017 121.223 -0.151 0.000 2.056 417 L HA -0.009 4.316 4.340 -0.025 0.000 0.207 417 L C 2.615 179.358 176.870 -0.212 0.000 1.078 417 L CA 1.280 56.014 54.840 -0.176 0.000 0.749 417 L CB -0.080 41.877 42.059 -0.170 0.000 0.901 417 L HN 0.364 nan 8.230 nan 0.000 0.433 418 L N -0.896 120.161 121.223 -0.276 0.000 2.083 418 L HA -0.188 4.137 4.340 -0.025 0.000 0.209 418 L C 2.665 179.431 176.870 -0.172 0.000 1.083 418 L CA 1.181 55.862 54.840 -0.266 0.000 0.752 418 L CB -1.004 40.867 42.059 -0.314 0.000 0.899 418 L HN 0.399 nan 8.230 nan 0.000 0.433 419 A N -0.147 122.589 122.820 -0.140 0.000 1.873 419 A HA -0.251 4.054 4.320 -0.025 0.000 0.215 419 A C 2.249 179.776 177.584 -0.094 0.000 1.186 419 A CA 1.708 53.687 52.037 -0.097 0.000 0.616 419 A CB -0.522 18.430 19.000 -0.079 0.000 0.823 419 A HN 0.427 nan 8.150 nan 0.000 0.442 420 E N -0.214 119.920 120.200 -0.111 0.000 2.085 420 E HA -0.173 4.162 4.350 -0.025 0.000 0.194 420 E C 2.173 178.684 176.600 -0.148 0.000 0.994 420 E CA 1.071 57.403 56.400 -0.113 0.000 0.801 420 E CB -0.233 29.395 29.700 -0.121 0.000 0.743 420 E HN 0.553 nan 8.360 nan 0.000 0.453 421 A N 1.558 124.283 122.820 -0.159 0.000 1.877 421 A HA -0.237 4.068 4.320 -0.025 0.000 0.216 421 A C 2.049 179.535 177.584 -0.164 0.000 1.186 421 A CA 1.645 53.577 52.037 -0.175 0.000 0.620 421 A CB -0.872 18.017 19.000 -0.185 0.000 0.822 421 A HN 0.408 nan 8.150 nan 0.000 0.443 422 N N 0.125 118.748 118.700 -0.129 0.000 2.166 422 N HA -0.132 4.593 4.740 -0.025 0.000 0.186 422 N C 1.701 177.170 175.510 -0.068 0.000 1.019 422 N CA 1.683 54.681 53.050 -0.087 0.000 0.856 422 N CB -0.092 38.363 38.487 -0.054 0.000 0.993 422 N HN 0.241 nan 8.380 nan 0.000 0.426 423 V N 1.597 121.464 119.914 -0.077 0.000 2.261 423 V HA -0.200 3.905 4.120 -0.025 0.000 0.246 423 V C 2.527 178.393 176.094 -0.380 0.000 1.047 423 V CA 1.541 63.778 62.300 -0.106 0.000 1.015 423 V CB -0.377 31.416 31.823 -0.050 0.000 0.642 423 V HN 0.340 nan 8.190 nan 0.000 0.446 424 M N -0.486 118.885 119.600 -0.381 0.000 2.229 424 M HA -0.182 4.283 4.480 -0.025 0.000 0.264 424 M C 2.575 178.670 176.300 -0.342 0.000 1.063 424 M CA 2.069 57.080 55.300 -0.481 0.000 1.114 424 M CB -0.546 31.797 32.600 -0.427 0.000 1.387 424 M HN 0.574 nan 8.290 nan 0.000 0.420 425 Q N 0.551 120.208 119.800 -0.238 0.000 2.124 425 Q HA -0.232 4.093 4.340 -0.025 0.000 0.202 425 Q C 1.634 177.550 176.000 -0.139 0.000 0.977 425 Q CA 1.951 57.654 55.803 -0.168 0.000 0.850 425 Q CB -1.133 27.531 28.738 -0.124 0.000 0.901 425 Q HN 0.699 nan 8.270 nan 0.000 0.429 426 Q N -0.676 119.039 119.800 -0.142 0.000 2.436 426 Q HA 0.208 4.533 4.340 -0.025 0.000 0.209 426 Q C 0.012 175.952 176.000 -0.100 0.000 0.965 426 Q CA 0.096 55.852 55.803 -0.077 0.000 0.910 426 Q CB 0.044 28.799 28.738 0.028 0.000 0.980 426 Q HN 0.571 nan 8.270 nan 0.000 0.491 427 L N 1.003 122.104 121.223 -0.202 0.000 2.296 427 L HA 0.395 4.720 4.340 -0.025 0.000 0.286 427 L C -0.533 176.270 176.870 -0.112 0.000 1.023 427 L CA -0.547 54.221 54.840 -0.119 0.000 0.812 427 L CB 1.275 43.139 42.059 -0.325 0.000 1.223 427 L HN -0.077 nan 8.230 nan 0.000 0.421 428 D N 4.332 124.677 120.400 -0.091 0.000 2.375 428 D HA 0.261 4.886 4.640 -0.025 0.000 0.241 428 D C -1.739 174.253 176.300 -0.514 0.000 1.361 428 D CA -0.165 53.699 54.000 -0.227 0.000 0.995 428 D CB 1.489 42.213 40.800 -0.126 0.000 1.312 428 D HN 0.573 nan 8.370 nan 0.000 0.576 429 N N 3.929 122.335 118.700 -0.490 0.000 2.555 429 N HA 0.173 4.898 4.740 -0.025 0.000 0.265 429 N C -2.465 172.831 175.510 -0.356 0.000 1.135 429 N CA -1.107 51.602 53.050 -0.569 0.000 0.925 429 N CB 2.384 40.315 38.487 -0.926 0.000 1.662 429 N HN -0.040 nan 8.380 nan 0.000 0.489 430 P HA 0.027 nan 4.420 nan 0.000 0.222 430 P C -0.054 176.946 177.300 -0.500 0.000 1.147 430 P CA 1.252 64.049 63.100 -0.506 0.000 0.790 430 P CB -0.037 31.164 31.700 -0.832 0.000 0.780 431 Y N -1.310 118.996 120.300 0.009 0.000 2.708 431 Y HA 0.371 4.906 4.550 -0.026 0.000 0.287 431 Y C 0.599 176.503 175.900 0.006 0.000 1.145 431 Y CA -0.582 57.540 58.100 0.036 0.000 1.249 431 Y CB -0.297 38.163 38.460 -0.001 0.000 1.152 431 Y HN -0.145 nan 8.280 nan 0.000 0.532 432 I N -0.911 119.688 120.570 0.049 0.000 2.730 432 I HA 0.305 4.460 4.170 -0.025 0.000 0.298 432 I C -0.645 175.474 176.117 0.003 0.000 1.089 432 I CA -1.072 60.284 61.300 0.093 0.000 1.041 432 I CB 2.308 40.370 38.000 0.105 0.000 1.235 432 I HN -0.359 nan 8.210 nan 0.000 0.423 433 V N 5.917 125.866 119.914 0.059 0.000 2.421 433 V HA 0.207 4.312 4.120 -0.025 0.000 0.271 433 V C 0.576 176.616 176.094 -0.089 0.000 1.031 433 V CA -0.214 62.074 62.300 -0.020 0.000 1.032 433 V CB -0.223 31.610 31.823 0.017 0.000 1.009 433 V HN 0.585 nan 8.190 nan 0.000 0.477 434 R N 4.197 124.619 120.500 -0.129 0.000 2.582 434 R HA 0.434 4.759 4.340 -0.025 0.000 0.271 434 R C 0.113 176.314 176.300 -0.164 0.000 1.078 434 R CA -0.446 55.552 56.100 -0.169 0.000 1.127 434 R CB 0.790 31.000 30.300 -0.150 0.000 1.038 434 R HN 0.677 nan 8.270 nan 0.000 0.500 435 M N 3.591 123.075 119.600 -0.192 0.000 2.216 435 M HA 0.124 4.589 4.480 -0.025 0.000 0.356 435 M C 0.260 176.462 176.300 -0.163 0.000 1.205 435 M CA -0.334 54.859 55.300 -0.178 0.000 1.122 435 M CB 0.826 33.306 32.600 -0.200 0.000 1.571 435 M HN 0.591 nan 8.290 nan 0.000 0.464 436 I N 2.716 123.185 120.570 -0.169 0.000 2.339 436 I HA 0.296 4.451 4.170 -0.025 0.000 0.245 436 I C 1.248 177.244 176.117 -0.203 0.000 1.096 436 I CA 1.098 62.286 61.300 -0.187 0.000 1.408 436 I CB -1.270 36.584 38.000 -0.242 0.000 1.092 436 I HN 0.844 nan 8.210 nan 0.000 0.423 437 G N 1.056 109.729 108.800 -0.213 0.000 2.325 437 G HA2 0.462 4.407 3.960 -0.025 0.000 0.295 437 G HA3 0.462 4.407 3.960 -0.025 0.000 0.295 437 G C -1.465 173.329 174.900 -0.177 0.000 1.274 437 G CA -0.474 44.507 45.100 -0.199 0.000 0.857 437 G HN 0.175 nan 8.290 nan 0.000 0.499 438 I N -2.619 117.846 120.570 -0.174 0.000 2.740 438 I HA 0.848 5.003 4.170 -0.025 0.000 0.303 438 I C -0.607 175.526 176.117 0.026 0.000 1.044 438 I CA -1.154 60.099 61.300 -0.078 0.000 1.064 438 I CB 2.178 40.121 38.000 -0.094 0.000 1.249 438 I HN 0.690 nan 8.210 nan 0.000 0.433 439 C N 3.789 123.152 119.300 0.105 0.000 2.551 439 C HA 0.415 4.860 4.460 -0.025 0.000 0.332 439 C C -0.586 174.388 174.990 -0.028 0.000 1.139 439 C CA -0.208 58.858 59.018 0.081 0.000 1.328 439 C CB 1.309 29.075 27.740 0.044 0.000 1.903 439 C HN 0.980 nan 8.230 nan 0.000 0.459 440 E N 3.530 123.606 120.200 -0.207 0.000 2.081 440 E HA 0.634 4.969 4.350 -0.025 0.000 0.276 440 E C -0.039 176.363 176.600 -0.332 0.000 0.950 440 E CA 0.045 56.091 56.400 -0.589 0.000 0.776 440 E CB 1.271 30.315 29.700 -1.092 0.000 1.094 440 E HN 0.876 nan 8.360 nan 0.000 0.402 441 A N 3.993 126.659 122.820 -0.258 0.000 3.659 441 A HA 0.191 4.497 4.320 -0.025 0.000 0.176 441 A C 1.113 178.616 177.584 -0.136 0.000 0.815 441 A CA -0.135 51.814 52.037 -0.147 0.000 1.012 441 A CB 0.079 19.038 19.000 -0.069 0.000 1.677 441 A HN 0.685 nan 8.150 nan 0.000 0.746 442 E N 0.508 120.666 120.200 -0.070 0.000 2.187 442 E HA -0.102 4.233 4.350 -0.025 0.000 0.199 442 E C 0.143 176.721 176.600 -0.037 0.000 1.004 442 E CA 1.789 58.164 56.400 -0.043 0.000 0.813 442 E CB -0.348 29.343 29.700 -0.014 0.000 0.736 442 E HN 0.373 nan 8.360 nan 0.000 0.468 443 S N -1.078 114.597 115.700 -0.041 0.000 2.638 443 S HA 0.422 4.877 4.470 -0.025 0.000 0.274 443 S C -1.199 173.385 174.600 -0.026 0.000 1.157 443 S CA -1.066 57.137 58.200 0.005 0.000 0.826 443 S CB 0.411 63.657 63.200 0.077 0.000 1.139 443 S HN 0.261 nan 8.310 nan 0.000 0.474 444 W N 1.279 122.602 121.300 0.039 0.000 2.216 444 W HA 0.595 5.234 4.660 -0.035 0.000 0.326 444 W C 0.047 176.579 176.519 0.021 0.000 1.319 444 W CA -0.020 57.345 57.345 0.033 0.000 1.213 444 W CB 0.457 29.934 29.460 0.029 0.000 1.171 444 W HN 0.303 nan 8.180 nan 0.000 0.557 445 M N 4.443 124.207 119.600 0.275 0.000 2.263 445 M HA 0.306 4.772 4.480 -0.025 0.000 0.295 445 M C -1.314 175.043 176.300 0.095 0.000 1.028 445 M CA -1.078 54.306 55.300 0.139 0.000 0.921 445 M CB 1.744 34.388 32.600 0.073 0.000 1.601 445 M HN 0.182 nan 8.290 nan 0.000 0.440 446 L N 4.708 125.947 121.223 0.026 0.000 2.276 446 L HA 0.587 4.913 4.340 -0.025 0.000 0.286 446 L C -1.222 175.606 176.870 -0.070 0.000 1.024 446 L CA -0.427 54.387 54.840 -0.043 0.000 0.826 446 L CB 1.236 43.243 42.059 -0.086 0.000 1.211 446 L HN 0.486 nan 8.230 nan 0.000 0.422 447 V N 6.922 126.777 119.914 -0.099 0.000 2.383 447 V HA 0.492 4.597 4.120 -0.025 0.000 0.275 447 V C 0.281 176.293 176.094 -0.137 0.000 1.036 447 V CA -0.147 62.081 62.300 -0.121 0.000 0.889 447 V CB 1.141 32.857 31.823 -0.178 0.000 0.985 447 V HN 0.834 nan 8.190 nan 0.000 0.459 448 M N 2.648 122.180 119.600 -0.114 0.000 2.658 448 M HA 0.517 4.982 4.480 -0.025 0.000 0.295 448 M C -0.192 176.049 176.300 -0.098 0.000 1.248 448 M CA -0.731 54.502 55.300 -0.111 0.000 0.843 448 M CB 2.065 34.607 32.600 -0.097 0.000 1.749 448 M HN 0.458 nan 8.290 nan 0.000 0.464 449 E N 1.220 121.362 120.200 -0.097 0.000 2.437 449 E HA 0.092 4.427 4.350 -0.025 0.000 0.263 449 E C -0.928 175.620 176.600 -0.087 0.000 1.030 449 E CA 0.147 56.494 56.400 -0.088 0.000 0.934 449 E CB 0.606 30.247 29.700 -0.097 0.000 0.943 449 E HN 0.365 nan 8.360 nan 0.000 0.444 450 M N 2.074 121.624 119.600 -0.085 0.000 2.209 450 M HA 0.345 4.810 4.480 -0.025 0.000 0.355 450 M C -1.239 175.003 176.300 -0.098 0.000 1.171 450 M CA -0.090 55.158 55.300 -0.086 0.000 1.069 450 M CB 1.344 33.893 32.600 -0.085 0.000 1.622 450 M HN 0.412 nan 8.290 nan 0.000 0.459 451 A N 4.993 127.754 122.820 -0.099 0.000 2.399 451 A HA 0.435 4.740 4.320 -0.025 0.000 0.327 451 A C 0.529 178.062 177.584 -0.086 0.000 1.367 451 A CA -0.594 51.370 52.037 -0.122 0.000 0.842 451 A CB 0.045 18.958 19.000 -0.144 0.000 1.142 451 A HN 0.927 nan 8.150 nan 0.000 0.495 452 E N 1.562 121.720 120.200 -0.069 0.000 2.150 452 E HA -0.142 4.193 4.350 -0.025 0.000 0.193 452 E C 0.954 177.543 176.600 -0.017 0.000 0.985 452 E CA 0.980 57.359 56.400 -0.035 0.000 0.814 452 E CB 0.020 29.710 29.700 -0.015 0.000 0.752 452 E HN 0.683 nan 8.360 nan 0.000 0.466 453 L N -0.246 120.952 121.223 -0.042 0.000 2.478 453 L HA 0.039 4.364 4.340 -0.025 0.000 0.223 453 L C 1.274 178.150 176.870 0.010 0.000 1.140 453 L CA 1.137 55.966 54.840 -0.018 0.000 0.842 453 L CB -0.664 41.302 42.059 -0.156 0.000 0.953 453 L HN 0.167 nan 8.230 nan 0.000 0.452 454 G N -1.113 107.671 108.800 -0.027 0.000 2.681 454 G HA2 -0.193 3.752 3.960 -0.025 0.000 0.220 454 G HA3 -0.193 3.752 3.960 -0.025 0.000 0.220 454 G C -2.606 172.288 174.900 -0.010 0.000 1.353 454 G CA -0.766 44.333 45.100 -0.001 0.000 0.872 454 G HN 0.025 nan 8.290 nan 0.000 0.557 455 P HA 0.290 nan 4.420 nan 0.000 0.268 455 P C 1.197 178.520 177.300 0.038 0.000 1.204 455 P CA -0.403 62.704 63.100 0.012 0.000 0.768 455 P CB 0.795 32.508 31.700 0.022 0.000 0.842 456 L N 4.384 125.611 121.223 0.006 0.000 2.079 456 L HA -0.243 4.082 4.340 -0.025 0.000 0.210 456 L C 1.943 178.856 176.870 0.071 0.000 1.081 456 L CA 2.112 56.963 54.840 0.018 0.000 0.752 456 L CB -1.062 40.977 42.059 -0.033 0.000 0.896 456 L HN 0.393 nan 8.230 nan 0.000 0.433 457 N N -0.904 117.835 118.700 0.065 0.000 2.120 457 N HA -0.213 4.512 4.740 -0.025 0.000 0.188 457 N C 1.715 177.281 175.510 0.094 0.000 1.024 457 N CA 1.932 55.033 53.050 0.085 0.000 0.852 457 N CB -0.732 37.819 38.487 0.106 0.000 1.003 457 N HN 0.221 nan 8.380 nan 0.000 0.424 458 K N -0.130 120.326 120.400 0.093 0.000 2.097 458 K HA -0.073 4.232 4.320 -0.025 0.000 0.205 458 K C 2.009 178.665 176.600 0.094 0.000 1.050 458 K CA 0.879 57.216 56.287 0.083 0.000 0.938 458 K CB -1.103 31.441 32.500 0.073 0.000 0.718 458 K HN 0.472 nan 8.250 nan 0.000 0.442 459 Y N 1.113 121.415 120.300 0.003 0.000 2.145 459 Y HA -0.094 4.439 4.550 -0.027 0.000 0.286 459 Y C 1.855 177.763 175.900 0.014 0.000 1.145 459 Y CA 1.620 59.719 58.100 -0.002 0.000 1.148 459 Y CB -0.172 38.277 38.460 -0.018 0.000 0.981 459 Y HN 0.000 nan 8.280 nan 0.000 0.507 460 L N -0.396 120.920 121.223 0.155 0.000 2.141 460 L HA -0.222 4.103 4.340 -0.025 0.000 0.209 460 L C 2.399 179.335 176.870 0.110 0.000 1.094 460 L CA 1.221 56.143 54.840 0.138 0.000 0.763 460 L CB -0.568 41.550 42.059 0.098 0.000 0.908 460 L HN 0.282 nan 8.230 nan 0.000 0.437 461 Q N -0.206 119.630 119.800 0.060 0.000 2.084 461 Q HA -0.252 4.073 4.340 -0.025 0.000 0.202 461 Q C 2.038 178.010 176.000 -0.046 0.000 0.978 461 Q CA 1.597 57.415 55.803 0.026 0.000 0.844 461 Q CB 0.028 28.785 28.738 0.031 0.000 0.898 461 Q HN 0.527 nan 8.270 nan 0.000 0.426 462 Q N -0.515 119.226 119.800 -0.099 0.000 2.408 462 Q HA 0.094 4.419 4.340 -0.025 0.000 0.205 462 Q C -0.225 175.631 176.000 -0.240 0.000 0.919 462 Q CA 0.193 55.902 55.803 -0.158 0.000 0.932 462 Q CB 0.739 29.383 28.738 -0.156 0.000 1.058 462 Q HN 0.208 nan 8.270 nan 0.000 0.517 463 N N 0.525 119.067 118.700 -0.263 0.000 2.791 463 N HA 0.165 4.890 4.740 -0.025 0.000 0.265 463 N C -0.092 175.340 175.510 -0.130 0.000 1.580 463 N CA -0.139 52.745 53.050 -0.275 0.000 0.809 463 N CB 0.836 39.042 38.487 -0.468 0.000 1.178 463 N HN -0.035 nan 8.380 nan 0.000 0.499 464 R N -0.049 120.315 120.500 -0.227 0.000 2.237 464 R HA -0.011 4.314 4.340 -0.025 0.000 0.219 464 R C 0.845 177.053 176.300 -0.154 0.000 1.080 464 R CA 0.836 56.767 56.100 -0.283 0.000 0.995 464 R CB -0.302 29.803 30.300 -0.325 0.000 0.875 464 R HN 0.601 nan 8.270 nan 0.000 0.462 465 H N -1.027 117.994 119.070 -0.081 0.000 2.539 465 H HA 0.156 4.698 4.556 -0.024 0.000 0.269 465 H C 0.169 175.540 175.328 0.071 0.000 0.980 465 H CA -0.730 55.304 56.048 -0.024 0.000 1.152 465 H CB 0.624 30.374 29.762 -0.020 0.000 1.407 465 H HN -0.194 nan 8.280 nan 0.000 0.564 466 V N 2.675 122.738 119.914 0.250 0.000 2.617 466 V HA -0.112 3.993 4.120 -0.025 0.000 0.304 466 V C 0.614 176.879 176.094 0.285 0.000 1.040 466 V CA 0.535 62.988 62.300 0.254 0.000 1.149 466 V CB 0.482 32.455 31.823 0.250 0.000 0.914 466 V HN 0.336 nan 8.190 nan 0.000 0.487 467 K N 3.574 124.093 120.400 0.198 0.000 2.202 467 K HA 0.100 4.405 4.320 -0.025 0.000 0.264 467 K C 1.210 177.915 176.600 0.176 0.000 1.010 467 K CA -0.451 55.948 56.287 0.186 0.000 0.940 467 K CB 0.504 33.098 32.500 0.157 0.000 0.983 467 K HN 0.711 nan 8.250 nan 0.000 0.475 468 D N 1.967 122.487 120.400 0.200 0.000 2.104 468 D HA -0.212 4.413 4.640 -0.025 0.000 0.194 468 D C 1.627 178.063 176.300 0.228 0.000 0.994 468 D CA 1.613 55.752 54.000 0.232 0.000 0.830 468 D CB 0.304 41.254 40.800 0.251 0.000 0.959 468 D HN 0.485 nan 8.370 nan 0.000 0.452 469 K N 0.708 121.232 120.400 0.207 0.000 2.113 469 K HA -0.191 4.114 4.320 -0.025 0.000 0.208 469 K C 1.942 178.705 176.600 0.271 0.000 1.047 469 K CA 1.518 57.954 56.287 0.250 0.000 0.928 469 K CB -0.179 32.439 32.500 0.196 0.000 0.716 469 K HN 0.121 nan 8.250 nan 0.000 0.446 470 N N -0.075 118.737 118.700 0.186 0.000 2.142 470 N HA -0.114 4.611 4.740 -0.025 0.000 0.186 470 N C 1.837 177.337 175.510 -0.016 0.000 1.023 470 N CA 0.986 54.107 53.050 0.118 0.000 0.852 470 N CB 0.008 38.542 38.487 0.078 0.000 0.998 470 N HN 0.161 nan 8.380 nan 0.000 0.424 471 I N 0.817 121.332 120.570 -0.091 0.000 2.179 471 I HA -0.258 3.897 4.170 -0.025 0.000 0.242 471 I C 1.972 177.933 176.117 -0.260 0.000 1.088 471 I CA 0.920 62.026 61.300 -0.322 0.000 1.357 471 I CB -0.237 37.354 38.000 -0.681 0.000 1.051 471 I HN 0.180 nan 8.210 nan 0.000 0.409 472 I N 0.774 121.334 120.570 -0.018 0.000 2.151 472 I HA -0.356 3.799 4.170 -0.025 0.000 0.243 472 I C 2.660 178.731 176.117 -0.078 0.000 1.080 472 I CA 1.845 63.230 61.300 0.142 0.000 1.339 472 I CB -0.539 37.681 38.000 0.366 0.000 1.039 472 I HN 0.340 nan 8.210 nan 0.000 0.409 473 E N 1.549 121.614 120.200 -0.224 0.000 2.070 473 E HA -0.250 4.085 4.350 -0.025 0.000 0.197 473 E C 2.311 178.772 176.600 -0.233 0.000 1.004 473 E CA 1.562 57.661 56.400 -0.501 0.000 0.805 473 E CB -0.150 29.403 29.700 -0.246 0.000 0.744 473 E HN 0.477 nan 8.360 nan 0.000 0.451 474 L N 0.744 121.881 121.223 -0.144 0.000 2.056 474 L HA -0.125 4.200 4.340 -0.025 0.000 0.207 474 L C 2.819 179.636 176.870 -0.088 0.000 1.078 474 L CA 1.165 55.937 54.840 -0.114 0.000 0.749 474 L CB -0.519 41.463 42.059 -0.129 0.000 0.901 474 L HN 0.258 nan 8.230 nan 0.000 0.433 475 V N -3.409 116.464 119.914 -0.069 0.000 2.626 475 V HA -0.278 3.827 4.120 -0.025 0.000 0.252 475 V C 2.374 178.590 176.094 0.203 0.000 1.067 475 V CA 1.783 64.121 62.300 0.064 0.000 1.081 475 V CB -1.059 30.767 31.823 0.004 0.000 0.686 475 V HN 0.550 nan 8.190 nan 0.000 0.468 476 H N 0.344 119.395 119.070 -0.032 0.000 2.389 476 H HA -0.151 4.390 4.556 -0.024 0.000 0.299 476 H C 2.313 177.508 175.328 -0.223 0.000 1.081 476 H CA 2.135 58.120 56.048 -0.104 0.000 1.345 476 H CB 0.135 29.757 29.762 -0.233 0.000 1.393 476 H HN 0.535 nan 8.280 nan 0.000 0.520 477 Q N 0.150 119.675 119.800 -0.459 0.000 2.084 477 Q HA -0.104 4.221 4.340 -0.025 0.000 0.202 477 Q C 2.662 178.365 176.000 -0.496 0.000 0.978 477 Q CA 1.630 56.989 55.803 -0.740 0.000 0.844 477 Q CB 0.191 28.633 28.738 -0.493 0.000 0.898 477 Q HN 0.285 nan 8.270 nan 0.000 0.426 478 V N 0.954 120.760 119.914 -0.181 0.000 2.332 478 V HA -0.293 3.812 4.120 -0.025 0.000 0.248 478 V C 2.391 178.353 176.094 -0.219 0.000 1.055 478 V CA 2.012 64.276 62.300 -0.059 0.000 1.038 478 V CB -0.881 31.050 31.823 0.179 0.000 0.651 478 V HN 0.500 nan 8.190 nan 0.000 0.450 479 S N -0.547 114.978 115.700 -0.291 0.000 2.402 479 S HA -0.175 4.280 4.470 -0.025 0.000 0.229 479 S C 1.951 176.315 174.600 -0.394 0.000 1.021 479 S CA 1.544 59.431 58.200 -0.521 0.000 0.974 479 S CB -0.453 62.520 63.200 -0.378 0.000 0.800 479 S HN 0.519 nan 8.310 nan 0.000 0.484 480 M N 1.424 120.788 119.600 -0.392 0.000 2.132 480 M HA 0.031 4.496 4.480 -0.025 0.000 0.263 480 M C 2.622 178.858 176.300 -0.106 0.000 1.065 480 M CA 1.550 56.683 55.300 -0.279 0.000 1.122 480 M CB -1.116 31.207 32.600 -0.461 0.000 1.365 480 M HN 0.578 nan 8.290 nan 0.000 0.411 481 G N 0.315 109.060 108.800 -0.092 0.000 2.421 481 G HA2 -0.201 3.744 3.960 -0.025 0.000 0.216 481 G HA3 -0.201 3.744 3.960 -0.025 0.000 0.216 481 G C 1.436 176.311 174.900 -0.042 0.000 1.171 481 G CA 0.667 45.798 45.100 0.051 0.000 0.775 481 G HN 0.239 nan 8.290 nan 0.000 0.543 482 M N 0.491 119.884 119.600 -0.346 0.000 2.229 482 M HA 0.071 4.536 4.480 -0.025 0.000 0.264 482 M C 2.244 178.205 176.300 -0.565 0.000 1.063 482 M CA 0.907 55.783 55.300 -0.706 0.000 1.114 482 M CB -0.867 30.702 32.600 -1.718 0.000 1.387 482 M HN 0.289 nan 8.290 nan 0.000 0.420 483 K N -0.495 119.702 120.400 -0.339 0.000 2.057 483 K HA -0.232 4.073 4.320 -0.025 0.000 0.207 483 K C 2.163 178.786 176.600 0.037 0.000 1.049 483 K CA 1.497 57.753 56.287 -0.052 0.000 0.931 483 K CB -0.298 32.204 32.500 0.002 0.000 0.714 483 K HN 0.272 nan 8.250 nan 0.000 0.440 484 Y N 1.052 121.326 120.300 -0.044 0.000 2.145 484 Y HA -0.223 4.311 4.550 -0.026 0.000 0.286 484 Y C 1.789 177.711 175.900 0.037 0.000 1.145 484 Y CA 1.165 59.269 58.100 0.006 0.000 1.148 484 Y CB -0.312 38.153 38.460 0.009 0.000 0.981 484 Y HN 0.002 nan 8.280 nan 0.000 0.507 485 L N 1.153 122.329 121.223 -0.079 0.000 2.012 485 L HA -0.221 4.104 4.340 -0.025 0.000 0.210 485 L C 2.574 179.442 176.870 -0.004 0.000 1.073 485 L CA 2.247 57.048 54.840 -0.066 0.000 0.748 485 L CB -1.365 40.753 42.059 0.097 0.000 0.891 485 L HN 0.457 nan 8.230 nan 0.000 0.431 486 E N -0.337 119.879 120.200 0.027 0.000 2.058 486 E HA -0.262 4.073 4.350 -0.025 0.000 0.194 486 E C 1.962 178.581 176.600 0.032 0.000 0.997 486 E CA 1.590 58.048 56.400 0.097 0.000 0.801 486 E CB -0.018 29.800 29.700 0.197 0.000 0.746 486 E HN 0.568 nan 8.360 nan 0.000 0.450 487 E N -0.065 120.125 120.200 -0.017 0.000 2.118 487 E HA -0.138 4.197 4.350 -0.025 0.000 0.195 487 E C 1.973 178.525 176.600 -0.081 0.000 0.992 487 E CA 1.346 57.724 56.400 -0.037 0.000 0.804 487 E CB 0.027 29.711 29.700 -0.026 0.000 0.741 487 E HN 0.121 nan 8.360 nan 0.000 0.458 488 S N 0.194 115.795 115.700 -0.166 0.000 2.603 488 S HA 0.001 4.456 4.470 -0.025 0.000 0.220 488 S C 0.007 174.634 174.600 0.046 0.000 0.967 488 S CA 0.129 58.284 58.200 -0.076 0.000 0.920 488 S CB -0.174 62.905 63.200 -0.202 0.000 0.773 488 S HN 0.342 nan 8.310 nan 0.000 0.529 489 N N 0.139 118.837 118.700 -0.003 0.000 2.740 489 N HA -0.167 4.558 4.740 -0.025 0.000 0.248 489 N C -1.269 174.121 175.510 -0.199 0.000 1.062 489 N CA 0.276 53.280 53.050 -0.077 0.000 0.704 489 N CB -1.365 37.039 38.487 -0.138 0.000 0.968 489 N HN 0.297 nan 8.380 nan 0.000 0.547 490 F N 0.092 120.023 119.950 -0.031 0.000 2.495 490 F HA 0.514 5.027 4.527 -0.025 0.000 0.327 490 F C 0.624 176.452 175.800 0.047 0.000 1.103 490 F CA -1.069 56.928 58.000 -0.005 0.000 0.949 490 F CB 1.287 40.287 39.000 -0.001 0.000 1.142 490 F HN -0.122 nan 8.300 nan 0.000 0.457 491 V N 0.215 120.245 119.914 0.192 0.000 2.427 491 V HA 0.365 4.470 4.120 -0.025 0.000 0.286 491 V C 0.480 176.663 176.094 0.148 0.000 1.034 491 V CA -0.409 61.996 62.300 0.176 0.000 0.893 491 V CB 1.284 33.191 31.823 0.140 0.000 0.982 491 V HN 0.963 nan 8.190 nan 0.000 0.452 492 H N 4.462 123.581 119.070 0.082 0.000 2.307 492 H HA 0.128 4.669 4.556 -0.026 0.000 0.303 492 H C 1.588 176.874 175.328 -0.070 0.000 1.073 492 H CA 2.227 58.263 56.048 -0.020 0.000 1.338 492 H CB 0.129 29.845 29.762 -0.077 0.000 1.389 492 H HN 0.830 nan 8.280 nan 0.000 0.503 493 R N -1.165 119.427 120.500 0.154 0.000 3.954 493 R HA -0.178 4.147 4.340 -0.025 0.000 0.422 493 R C -0.663 175.756 176.300 0.198 0.000 1.091 493 R CA 1.000 57.123 56.100 0.039 0.000 1.168 493 R CB -1.755 28.356 30.300 -0.314 0.000 1.752 493 R HN 0.417 nan 8.270 nan 0.000 0.547 494 D N 0.113 120.717 120.400 0.341 0.000 3.007 494 D HA 0.136 4.761 4.640 -0.025 0.000 0.363 494 D C -1.267 175.126 176.300 0.155 0.000 1.474 494 D CA -0.377 53.747 54.000 0.207 0.000 0.767 494 D CB 0.414 41.234 40.800 0.033 0.000 1.227 494 D HN 0.029 nan 8.370 nan 0.000 0.471 495 L N 1.686 122.981 121.223 0.120 0.000 2.363 495 L HA 0.703 5.028 4.340 -0.025 0.000 0.286 495 L C -0.551 176.307 176.870 -0.020 0.000 1.106 495 L CA 0.047 54.826 54.840 -0.103 0.000 0.859 495 L CB 0.232 42.280 42.059 -0.019 0.000 1.223 495 L HN 0.158 nan 8.230 nan 0.000 0.446 496 A N 3.705 126.420 122.820 -0.174 0.000 2.587 496 A HA 0.756 5.061 4.320 -0.025 0.000 0.293 496 A C 0.752 178.294 177.584 -0.069 0.000 1.087 496 A CA -0.133 51.767 52.037 -0.230 0.000 0.692 496 A CB 0.996 19.418 19.000 -0.963 0.000 1.291 496 A HN 0.841 nan 8.150 nan 0.000 0.407 497 A N 0.838 123.707 122.820 0.081 0.000 1.948 497 A HA -0.201 4.104 4.320 -0.025 0.000 0.220 497 A C 1.978 179.563 177.584 0.003 0.000 1.177 497 A CA 2.142 54.214 52.037 0.058 0.000 0.636 497 A CB -0.652 18.423 19.000 0.126 0.000 0.815 497 A HN 1.048 nan 8.150 nan 0.000 0.449 498 R N -0.961 119.521 120.500 -0.030 0.000 2.193 498 R HA -0.040 4.285 4.340 -0.025 0.000 0.229 498 R C 0.542 176.807 176.300 -0.057 0.000 1.110 498 R CA 1.598 57.673 56.100 -0.042 0.000 0.988 498 R CB -0.405 29.851 30.300 -0.072 0.000 0.871 498 R HN 0.381 nan 8.270 nan 0.000 0.458 499 N N 0.433 119.080 118.700 -0.088 0.000 2.205 499 N HA 0.118 4.843 4.740 -0.025 0.000 0.201 499 N C -0.848 174.617 175.510 -0.075 0.000 1.128 499 N CA 0.048 53.051 53.050 -0.078 0.000 0.867 499 N CB 1.262 39.695 38.487 -0.091 0.000 0.996 499 N HN -0.040 nan 8.380 nan 0.000 0.503 500 V N 2.252 122.126 119.914 -0.066 0.000 2.407 500 V HA 0.387 4.492 4.120 -0.025 0.000 0.278 500 V C 0.077 176.137 176.094 -0.058 0.000 1.037 500 V CA -0.503 61.761 62.300 -0.059 0.000 0.900 500 V CB 1.621 33.416 31.823 -0.048 0.000 0.983 500 V HN 0.006 nan 8.190 nan 0.000 0.459 501 L N 5.623 126.804 121.223 -0.070 0.000 2.346 501 L HA 0.597 4.922 4.340 -0.025 0.000 0.274 501 L C -0.632 176.154 176.870 -0.139 0.000 1.007 501 L CA -0.651 54.136 54.840 -0.089 0.000 0.818 501 L CB 2.051 44.063 42.059 -0.078 0.000 1.284 501 L HN 0.370 nan 8.230 nan 0.000 0.424 502 L N 2.846 123.967 121.223 -0.170 0.000 2.272 502 L HA 0.288 4.613 4.340 -0.025 0.000 0.289 502 L C 0.863 177.602 176.870 -0.218 0.000 1.032 502 L CA -0.387 54.314 54.840 -0.232 0.000 0.810 502 L CB 1.925 43.758 42.059 -0.378 0.000 1.205 502 L HN 0.496 nan 8.230 nan 0.000 0.422 503 V N 1.435 121.193 119.914 -0.259 0.000 2.379 503 V HA -0.059 4.046 4.120 -0.025 0.000 0.243 503 V C 1.212 177.254 176.094 -0.087 0.000 1.035 503 V CA 1.729 63.894 62.300 -0.224 0.000 1.035 503 V CB 0.091 31.648 31.823 -0.444 0.000 0.673 503 V HN 0.951 nan 8.190 nan 0.000 0.457 504 T N -4.143 110.396 114.554 -0.024 0.000 2.831 504 T HA 0.252 4.587 4.350 -0.025 0.000 0.287 504 T C 0.545 175.183 174.700 -0.104 0.000 1.070 504 T CA -0.341 61.766 62.100 0.011 0.000 1.010 504 T CB 1.951 70.908 68.868 0.149 0.000 1.264 504 T HN 0.038 nan 8.240 nan 0.000 0.532 505 Q N -0.752 118.975 119.800 -0.121 0.000 2.364 505 Q HA -0.112 4.213 4.340 -0.025 0.000 0.209 505 Q C 0.561 176.299 176.000 -0.437 0.000 0.977 505 Q CA 1.224 56.836 55.803 -0.319 0.000 0.885 505 Q CB -0.088 28.526 28.738 -0.207 0.000 0.941 505 Q HN 0.703 nan 8.270 nan 0.000 0.464 506 H N -1.992 117.103 119.070 0.041 0.000 2.567 506 H HA 0.131 4.673 4.556 -0.024 0.000 0.267 506 H C -1.169 174.248 175.328 0.148 0.000 1.148 506 H CA -0.085 56.007 56.048 0.073 0.000 1.031 506 H CB 0.360 30.171 29.762 0.081 0.000 1.691 506 H HN 0.192 nan 8.280 nan 0.000 0.588 507 Y N 1.027 121.347 120.300 0.033 0.000 2.301 507 Y HA 0.505 5.042 4.550 -0.022 0.000 0.325 507 Y C -1.492 174.410 175.900 0.004 0.000 1.103 507 Y CA -0.953 57.179 58.100 0.055 0.000 1.182 507 Y CB 0.904 39.398 38.460 0.057 0.000 1.139 507 Y HN 0.123 nan 8.280 nan 0.000 0.443 508 A N 6.072 129.045 122.820 0.254 0.000 2.325 508 A HA 0.793 5.098 4.320 -0.025 0.000 0.333 508 A C -1.348 176.274 177.584 0.062 0.000 1.155 508 A CA -0.794 51.260 52.037 0.029 0.000 0.814 508 A CB 1.450 20.449 19.000 -0.001 0.000 1.206 508 A HN 0.755 nan 8.150 nan 0.000 0.482 509 K N 1.276 121.640 120.400 -0.060 0.000 2.371 509 K HA 0.557 4.862 4.320 -0.025 0.000 0.251 509 K C -1.261 175.340 176.600 0.001 0.000 0.934 509 K CA -0.442 55.838 56.287 -0.013 0.000 0.798 509 K CB 2.355 34.786 32.500 -0.116 0.000 1.204 509 K HN 0.647 nan 8.250 nan 0.000 0.427 510 I N 1.400 122.000 120.570 0.049 0.000 2.496 510 I HA 0.100 4.256 4.170 -0.025 0.000 0.285 510 I C 0.489 176.674 176.117 0.113 0.000 1.080 510 I CA 0.411 61.720 61.300 0.015 0.000 1.404 510 I CB 1.366 39.358 38.000 -0.014 0.000 1.403 510 I HN 0.514 nan 8.210 nan 0.000 0.539 511 S N 2.974 118.686 115.700 0.021 0.000 2.851 511 S HA 0.387 4.842 4.470 -0.025 0.000 0.317 511 S C -1.033 173.527 174.600 -0.066 0.000 1.144 511 S CA -0.431 57.822 58.200 0.088 0.000 0.862 511 S CB 1.092 64.318 63.200 0.044 0.000 1.259 511 S HN 0.764 nan 8.310 nan 0.000 0.564 512 D N 0.144 120.541 120.400 -0.005 0.000 3.508 512 D HA -0.167 4.458 4.640 -0.025 0.000 0.232 512 D C -0.683 175.432 176.300 -0.309 0.000 1.131 512 D CA 0.536 54.480 54.000 -0.094 0.000 1.040 512 D CB -1.277 39.479 40.800 -0.074 0.000 0.879 512 D HN 0.434 nan 8.370 nan 0.000 0.407 513 F N 0.190 120.003 119.950 -0.230 0.000 2.713 513 F HA 0.327 4.838 4.527 -0.028 0.000 0.294 513 F C 2.235 177.870 175.800 -0.275 0.000 1.152 513 F CA 0.105 57.904 58.000 -0.336 0.000 1.385 513 F CB 0.566 39.408 39.000 -0.263 0.000 0.981 513 F HN 0.365 nan 8.300 nan 0.000 0.514 514 G N 0.180 108.900 108.800 -0.132 0.000 2.432 514 G HA2 -0.166 3.779 3.960 -0.025 0.000 0.219 514 G HA3 -0.166 3.779 3.960 -0.025 0.000 0.219 514 G C 1.394 176.234 174.900 -0.101 0.000 1.135 514 G CA 0.652 45.686 45.100 -0.110 0.000 0.767 514 G HN 0.416 nan 8.290 nan 0.000 0.550 515 L N 0.892 122.025 121.223 -0.149 0.000 2.693 515 L HA 0.239 4.564 4.340 -0.025 0.000 0.235 515 L C 0.699 177.432 176.870 -0.229 0.000 1.127 515 L CA -0.361 54.387 54.840 -0.153 0.000 0.914 515 L CB 0.346 42.332 42.059 -0.122 0.000 1.193 515 L HN -0.024 nan 8.230 nan 0.000 0.502 516 S N 0.984 116.558 115.700 -0.210 0.000 2.572 516 S HA 0.270 4.725 4.470 -0.025 0.000 0.279 516 S C 0.124 174.647 174.600 -0.128 0.000 1.341 516 S CA -0.054 58.061 58.200 -0.143 0.000 1.043 516 S CB 0.707 63.917 63.200 0.015 0.000 0.887 516 S HN 0.087 nan 8.310 nan 0.000 0.516 517 K N 1.051 121.381 120.400 -0.118 0.000 2.468 517 K HA 0.536 4.842 4.320 -0.025 0.000 0.252 517 K C -0.861 175.671 176.600 -0.113 0.000 0.932 517 K CA -0.643 55.507 56.287 -0.228 0.000 0.794 517 K CB 2.086 34.204 32.500 -0.637 0.000 1.241 517 K HN 0.615 nan 8.250 nan 0.000 0.428 518 A N 4.016 126.702 122.820 -0.224 0.000 2.309 518 A HA 0.402 4.707 4.320 -0.025 0.000 0.290 518 A C 0.155 177.508 177.584 -0.384 0.000 1.206 518 A CA -0.498 51.144 52.037 -0.659 0.000 0.850 518 A CB -0.086 18.519 19.000 -0.659 0.000 1.118 518 A HN 0.664 nan 8.150 nan 0.000 0.523 519 L N 2.923 123.926 121.223 -0.366 0.000 2.426 519 L HA 0.169 4.494 4.340 -0.025 0.000 0.271 519 L C 1.069 177.836 176.870 -0.173 0.000 1.169 519 L CA -0.152 54.581 54.840 -0.179 0.000 0.836 519 L CB 0.405 42.390 42.059 -0.124 0.000 1.112 519 L HN 0.762 nan 8.230 nan 0.000 0.465 520 R N 1.567 122.000 120.500 -0.111 0.000 2.679 520 R HA 0.032 4.357 4.340 -0.025 0.000 0.268 520 R C 1.161 177.400 176.300 -0.102 0.000 1.044 520 R CA 0.277 56.316 56.100 -0.101 0.000 1.105 520 R CB 0.541 30.787 30.300 -0.090 0.000 0.989 520 R HN 0.837 nan 8.270 nan 0.000 0.447 521 A N 2.482 125.250 122.820 -0.087 0.000 2.032 521 A HA -0.203 4.102 4.320 -0.025 0.000 0.221 521 A C 1.151 178.699 177.584 -0.060 0.000 1.165 521 A CA 1.990 53.985 52.037 -0.071 0.000 0.645 521 A CB -0.297 18.670 19.000 -0.055 0.000 0.807 521 A HN 0.866 nan 8.150 nan 0.000 0.453 522 D N -1.741 118.619 120.400 -0.066 0.000 2.363 522 D HA 0.373 4.998 4.640 -0.025 0.000 0.214 522 D C 0.341 176.595 176.300 -0.077 0.000 1.093 522 D CA 0.846 54.811 54.000 -0.058 0.000 0.837 522 D CB -0.426 40.344 40.800 -0.050 0.000 0.948 522 D HN 0.507 nan 8.370 nan 0.000 0.507 523 E N 0.645 120.780 120.200 -0.108 0.000 2.293 523 E HA 0.438 4.773 4.350 -0.025 0.000 0.270 523 E C -0.086 176.449 176.600 -0.108 0.000 0.879 523 E CA -0.898 55.401 56.400 -0.169 0.000 0.756 523 E CB 0.706 30.203 29.700 -0.338 0.000 1.208 523 E HN 0.150 nan 8.360 nan 0.000 0.428 524 N N -0.580 118.100 118.700 -0.033 0.000 2.230 524 N HA 0.128 4.853 4.740 -0.025 0.000 0.202 524 N C -0.029 175.572 175.510 0.151 0.000 1.119 524 N CA 0.146 53.229 53.050 0.056 0.000 0.851 524 N CB -0.395 38.142 38.487 0.082 0.000 0.990 524 N HN 0.681 nan 8.380 nan 0.000 0.497 525 Y N -2.414 117.913 120.300 0.044 0.000 2.576 525 Y HA 0.628 5.163 4.550 -0.026 0.000 0.346 525 Y C -1.429 174.560 175.900 0.149 0.000 1.018 525 Y CA -2.205 55.946 58.100 0.085 0.000 1.050 525 Y CB 0.799 39.280 38.460 0.035 0.000 1.280 525 Y HN -0.064 nan 8.280 nan 0.000 0.474 526 Y N 2.588 123.019 120.300 0.218 0.000 2.352 526 Y HA 0.560 5.096 4.550 -0.024 0.000 0.339 526 Y C -0.931 175.200 175.900 0.384 0.000 0.992 526 Y CA -1.141 57.057 58.100 0.164 0.000 1.100 526 Y CB 1.428 39.954 38.460 0.109 0.000 1.192 526 Y HN 0.762 nan 8.280 nan 0.000 0.458 527 K N 5.260 125.451 120.400 -0.349 0.000 2.263 527 K HA 0.712 5.017 4.320 -0.025 0.000 0.272 527 K C -1.001 175.331 176.600 -0.446 0.000 1.033 527 K CA -0.298 55.916 56.287 -0.123 0.000 0.884 527 K CB 0.785 33.347 32.500 0.103 0.000 1.107 527 K HN 0.741 nan 8.250 nan 0.000 0.460 528 A N 3.786 126.627 122.820 0.035 0.000 2.287 528 A HA 0.368 4.673 4.320 -0.025 0.000 0.273 528 A C -0.019 177.765 177.584 0.332 0.000 1.091 528 A CA -0.098 52.084 52.037 0.242 0.000 0.817 528 A CB 0.797 20.209 19.000 0.686 0.000 1.069 528 A HN 0.914 nan 8.150 nan 0.000 0.492 529 Q N -0.298 119.669 119.800 0.278 0.000 2.061 529 Q HA 0.363 4.688 4.340 -0.025 0.000 0.159 529 Q C 0.853 176.975 176.000 0.204 0.000 0.530 529 Q CA 0.712 56.669 55.803 0.257 0.000 0.728 529 Q CB -0.102 28.721 28.738 0.142 0.000 1.004 529 Q HN 0.940 nan 8.270 nan 0.000 0.426 530 T N 0.767 115.372 114.554 0.085 0.000 2.869 530 T HA 0.490 4.825 4.350 -0.025 0.000 0.295 530 T C -0.416 174.239 174.700 -0.076 0.000 0.987 530 T CA -0.187 61.878 62.100 -0.058 0.000 1.109 530 T CB -0.046 68.793 68.868 -0.048 0.000 0.932 530 T HN 0.427 nan 8.240 nan 0.000 0.518 531 H N -0.216 118.699 119.070 -0.259 0.000 2.985 531 H HA 0.809 5.349 4.556 -0.026 0.000 0.360 531 H C 0.383 175.490 175.328 -0.368 0.000 1.221 531 H CA -0.495 55.291 56.048 -0.436 0.000 1.121 531 H CB 1.294 30.344 29.762 -1.187 0.000 1.854 531 H HN 0.710 nan 8.280 nan 0.000 0.551 532 G N -0.452 108.266 108.800 -0.136 0.000 2.844 532 G HA2 0.463 4.408 3.960 -0.025 0.000 0.204 532 G HA3 0.463 4.408 3.960 -0.025 0.000 0.204 532 G C -0.342 174.563 174.900 0.008 0.000 1.815 532 G CA -0.329 44.735 45.100 -0.059 0.000 0.739 532 G HN 0.776 nan 8.290 nan 0.000 0.807 533 K N 0.022 120.482 120.400 0.100 0.000 2.278 533 K HA 0.431 4.736 4.320 -0.025 0.000 0.289 533 K C -1.400 175.403 176.600 0.338 0.000 1.080 533 K CA -0.378 56.002 56.287 0.156 0.000 0.934 533 K CB -0.487 32.081 32.500 0.113 0.000 1.093 533 K HN 0.309 nan 8.250 nan 0.000 0.459 534 W N 3.709 125.001 121.300 -0.012 0.000 2.471 534 W HA 0.357 5.000 4.660 -0.029 0.000 0.318 534 W C -2.056 174.320 176.519 -0.238 0.000 1.034 534 W CA -2.714 54.566 57.345 -0.109 0.000 1.224 534 W CB 2.030 31.462 29.460 -0.047 0.000 1.335 534 W HN 0.477 nan 8.180 nan 0.000 0.452 535 P HA 0.043 nan 4.420 nan 0.000 0.237 535 P C 0.862 178.022 177.300 -0.234 0.000 1.788 535 P CA 0.100 63.093 63.100 -0.179 0.000 1.061 535 P CB 0.182 31.745 31.700 -0.229 0.000 1.967 536 V N 2.731 122.590 119.914 -0.092 0.000 2.324 536 V HA -0.285 3.820 4.120 -0.025 0.000 0.250 536 V C 2.330 178.443 176.094 0.032 0.000 1.060 536 V CA 1.940 64.221 62.300 -0.031 0.000 1.042 536 V CB -0.855 30.993 31.823 0.042 0.000 0.650 536 V HN 0.402 nan 8.190 nan 0.000 0.450 537 K N -1.353 119.090 120.400 0.071 0.000 2.442 537 K HA -0.159 4.146 4.320 -0.025 0.000 0.198 537 K C 1.685 178.248 176.600 -0.061 0.000 1.044 537 K CA 1.210 57.439 56.287 -0.097 0.000 0.948 537 K CB -0.112 32.269 32.500 -0.198 0.000 0.762 537 K HN 0.590 nan 8.250 nan 0.000 0.472 538 W N -0.300 121.092 121.300 0.153 0.000 3.220 538 W HA 0.129 4.777 4.660 -0.020 0.000 0.328 538 W C 0.023 176.835 176.519 0.488 0.000 1.205 538 W CA -0.313 57.223 57.345 0.319 0.000 1.773 538 W CB 0.314 29.914 29.460 0.232 0.000 1.086 538 W HN -0.031 nan 8.180 nan 0.000 0.622 539 Y N 0.769 121.211 120.300 0.236 0.000 2.323 539 Y HA 0.436 4.971 4.550 -0.024 0.000 0.331 539 Y C 0.889 176.477 175.900 -0.519 0.000 1.092 539 Y CA -1.056 57.021 58.100 -0.038 0.000 1.150 539 Y CB 1.137 39.551 38.460 -0.076 0.000 1.200 539 Y HN -0.324 nan 8.280 nan 0.000 0.472 540 A N 5.168 127.601 122.820 -0.644 0.000 2.386 540 A HA 0.155 4.460 4.320 -0.025 0.000 0.246 540 A C -1.793 175.233 177.584 -0.930 0.000 1.089 540 A CA -1.229 50.023 52.037 -1.310 0.000 0.790 540 A CB -0.076 18.497 19.000 -0.712 0.000 1.042 540 A HN 0.581 nan 8.150 nan 0.000 0.497 541 P HA -0.202 nan 4.420 nan 0.000 0.215 541 P C 1.332 178.383 177.300 -0.416 0.000 1.153 541 P CA 1.651 64.340 63.100 -0.686 0.000 0.853 541 P CB 0.020 31.077 31.700 -1.071 0.000 0.788 542 E N -0.388 119.568 120.200 -0.408 0.000 2.204 542 E HA -0.168 4.167 4.350 -0.025 0.000 0.195 542 E C 1.555 177.990 176.600 -0.275 0.000 0.990 542 E CA 1.359 57.634 56.400 -0.209 0.000 0.821 542 E CB -1.479 28.042 29.700 -0.298 0.000 0.750 542 E HN 0.250 nan 8.360 nan 0.000 0.477 543 C N 1.121 120.109 119.300 -0.521 0.000 2.466 543 C HA 0.035 4.480 4.460 -0.025 0.000 0.278 543 C C 2.727 177.568 174.990 -0.249 0.000 1.288 543 C CA 0.052 58.578 59.018 -0.819 0.000 1.722 543 C CB -0.662 26.340 27.740 -1.229 0.000 2.017 543 C HN 0.371 nan 8.230 nan 0.000 0.488 544 I N 2.181 122.683 120.570 -0.113 0.000 2.286 544 I HA -0.087 4.068 4.170 -0.025 0.000 0.245 544 I C 1.922 178.108 176.117 0.114 0.000 1.104 544 I CA 1.590 62.953 61.300 0.104 0.000 1.397 544 I CB -1.325 36.674 38.000 -0.002 0.000 1.072 544 I HN 0.423 nan 8.210 nan 0.000 0.417 545 N N -0.210 118.444 118.700 -0.076 0.000 2.368 545 N HA -0.067 4.658 4.740 -0.025 0.000 0.176 545 N C 1.230 176.407 175.510 -0.555 0.000 1.021 545 N CA 0.960 53.816 53.050 -0.322 0.000 0.888 545 N CB 0.080 38.303 38.487 -0.439 0.000 0.995 545 N HN 0.399 nan 8.380 nan 0.000 0.437 546 Y N -1.389 118.832 120.300 -0.131 0.000 2.563 546 Y HA 0.222 4.756 4.550 -0.025 0.000 0.250 546 Y C -0.292 175.585 175.900 -0.038 0.000 1.126 546 Y CA -0.599 57.401 58.100 -0.167 0.000 1.231 546 Y CB 0.297 38.639 38.460 -0.197 0.000 1.288 546 Y HN -0.173 nan 8.280 nan 0.000 0.537 547 Y N -0.032 120.288 120.300 0.034 0.000 3.721 547 Y HA -0.297 4.239 4.550 -0.023 0.000 0.218 547 Y C -0.089 175.806 175.900 -0.009 0.000 1.188 547 Y CA -0.146 58.030 58.100 0.127 0.000 1.607 547 Y CB -2.354 36.319 38.460 0.355 0.000 1.496 547 Y HN 0.186 nan 8.280 nan 0.000 0.626 548 K N 0.189 120.499 120.400 -0.151 0.000 2.265 548 K HA 0.599 4.904 4.320 -0.025 0.000 0.267 548 K C -0.656 175.701 176.600 -0.404 0.000 0.994 548 K CA -0.466 55.739 56.287 -0.137 0.000 0.860 548 K CB 0.883 33.219 32.500 -0.274 0.000 1.099 548 K HN -0.037 nan 8.250 nan 0.000 0.448 549 F N 1.546 121.547 119.950 0.085 0.000 2.477 549 F HA 0.294 4.808 4.527 -0.023 0.000 0.335 549 F C 0.612 176.484 175.800 0.119 0.000 1.130 549 F CA -0.629 57.384 58.000 0.021 0.000 0.948 549 F CB 1.788 40.786 39.000 -0.003 0.000 1.154 549 F HN 0.470 nan 8.300 nan 0.000 0.439 550 S N 0.523 116.342 115.700 0.200 0.000 2.806 550 S HA 0.434 4.889 4.470 -0.025 0.000 0.315 550 S C 0.651 175.357 174.600 0.177 0.000 1.127 550 S CA -0.594 57.718 58.200 0.185 0.000 0.918 550 S CB 1.467 64.743 63.200 0.127 0.000 1.240 550 S HN 0.355 nan 8.310 nan 0.000 0.552 551 S N 0.471 116.271 115.700 0.167 0.000 2.423 551 S HA -0.000 4.455 4.470 -0.025 0.000 0.231 551 S C 1.619 176.297 174.600 0.130 0.000 1.014 551 S CA 0.811 59.141 58.200 0.217 0.000 0.965 551 S CB -0.407 62.928 63.200 0.226 0.000 0.785 551 S HN 0.600 nan 8.310 nan 0.000 0.495 552 K N 1.007 121.438 120.400 0.051 0.000 2.217 552 K HA 0.078 4.383 4.320 -0.025 0.000 0.202 552 K C 2.114 178.745 176.600 0.052 0.000 1.051 552 K CA 0.931 57.211 56.287 -0.013 0.000 0.952 552 K CB -0.168 32.325 32.500 -0.012 0.000 0.736 552 K HN 0.224 nan 8.250 nan 0.000 0.453 553 S N 1.672 117.416 115.700 0.073 0.000 2.402 553 S HA -0.111 4.344 4.470 -0.025 0.000 0.229 553 S C 1.330 176.069 174.600 0.232 0.000 1.021 553 S CA 1.195 59.444 58.200 0.082 0.000 0.974 553 S CB -0.128 63.058 63.200 -0.024 0.000 0.800 553 S HN 0.264 nan 8.310 nan 0.000 0.484 554 D N 1.165 121.732 120.400 0.278 0.000 2.183 554 D HA -0.001 4.624 4.640 -0.025 0.000 0.203 554 D C 2.009 178.580 176.300 0.451 0.000 0.969 554 D CA 0.523 54.781 54.000 0.430 0.000 0.842 554 D CB -0.306 40.827 40.800 0.556 0.000 0.957 554 D HN 0.186 nan 8.370 nan 0.000 0.484 555 V N 1.030 120.975 119.914 0.051 0.000 2.343 555 V HA -0.208 3.898 4.120 -0.025 0.000 0.247 555 V C 2.209 178.429 176.094 0.210 0.000 1.051 555 V CA 1.289 63.456 62.300 -0.221 0.000 1.036 555 V CB -0.442 31.069 31.823 -0.520 0.000 0.654 555 V HN 0.389 nan 8.190 nan 0.000 0.451 556 W N 1.266 122.644 121.300 0.131 0.000 2.333 556 W HA -0.234 4.410 4.660 -0.026 0.000 0.316 556 W C 2.571 179.339 176.519 0.414 0.000 1.215 556 W CA 2.335 59.848 57.345 0.280 0.000 1.278 556 W CB -0.678 28.909 29.460 0.213 0.000 1.154 556 W HN 0.355 nan 8.180 nan 0.000 0.486 557 S N 0.768 116.920 115.700 0.753 0.000 2.370 557 S HA -0.259 4.196 4.470 -0.025 0.000 0.226 557 S C 1.582 176.538 174.600 0.593 0.000 1.033 557 S CA 1.672 60.305 58.200 0.721 0.000 1.011 557 S CB -1.197 62.391 63.200 0.647 0.000 0.852 557 S HN 0.317 nan 8.310 nan 0.000 0.457 558 F N 2.714 122.897 119.950 0.389 0.000 2.161 558 F HA -0.064 4.447 4.527 -0.026 0.000 0.300 558 F C 2.276 178.195 175.800 0.198 0.000 1.089 558 F CA 1.157 59.342 58.000 0.308 0.000 1.282 558 F CB -0.991 38.246 39.000 0.396 0.000 1.010 558 F HN 0.217 nan 8.300 nan 0.000 0.485 559 G N -0.133 108.705 108.800 0.063 0.000 2.446 559 G HA2 -0.228 3.717 3.960 -0.025 0.000 0.217 559 G HA3 -0.228 3.717 3.960 -0.025 0.000 0.217 559 G C 1.736 176.715 174.900 0.132 0.000 1.168 559 G CA 1.315 46.232 45.100 -0.304 0.000 0.771 559 G HN 0.337 nan 8.290 nan 0.000 0.551 560 V N 0.972 121.204 119.914 0.529 0.000 2.343 560 V HA -0.145 3.960 4.120 -0.025 0.000 0.247 560 V C 2.681 178.992 176.094 0.363 0.000 1.051 560 V CA 1.623 64.174 62.300 0.419 0.000 1.036 560 V CB -0.601 31.271 31.823 0.081 0.000 0.654 560 V HN 0.395 nan 8.190 nan 0.000 0.451 561 L N -0.858 120.556 121.223 0.318 0.000 2.012 561 L HA -0.264 4.061 4.340 -0.025 0.000 0.210 561 L C 2.502 179.384 176.870 0.020 0.000 1.073 561 L CA 2.039 56.998 54.840 0.198 0.000 0.748 561 L CB -0.185 41.920 42.059 0.077 0.000 0.891 561 L HN 0.252 nan 8.230 nan 0.000 0.431 562 M N -1.754 117.743 119.600 -0.172 0.000 2.080 562 M HA -0.301 4.164 4.480 -0.025 0.000 0.260 562 M C 2.068 178.483 176.300 0.192 0.000 1.068 562 M CA 2.486 57.729 55.300 -0.094 0.000 1.109 562 M CB -0.632 31.853 32.600 -0.192 0.000 1.342 562 M HN 0.494 nan 8.290 nan 0.000 0.405 563 W N 1.481 122.840 121.300 0.098 0.000 2.335 563 W HA -0.224 4.420 4.660 -0.027 0.000 0.311 563 W C 2.095 178.685 176.519 0.118 0.000 1.213 563 W CA 1.967 59.418 57.345 0.176 0.000 1.274 563 W CB -0.151 29.467 29.460 0.263 0.000 1.148 563 W HN 0.206 nan 8.180 nan 0.000 0.498 564 E N -0.212 120.236 120.200 0.415 0.000 2.058 564 E HA -0.278 4.057 4.350 -0.025 0.000 0.194 564 E C 2.296 178.879 176.600 -0.029 0.000 0.997 564 E CA 1.548 58.100 56.400 0.253 0.000 0.801 564 E CB -0.648 29.250 29.700 0.330 0.000 0.746 564 E HN 0.350 nan 8.360 nan 0.000 0.450 565 A N 0.659 123.417 122.820 -0.105 0.000 1.877 565 A HA -0.158 4.147 4.320 -0.025 0.000 0.216 565 A C 1.864 179.118 177.584 -0.550 0.000 1.186 565 A CA 1.236 53.075 52.037 -0.331 0.000 0.620 565 A CB -0.737 18.003 19.000 -0.432 0.000 0.822 565 A HN 0.190 nan 8.150 nan 0.000 0.443 566 F N 0.630 120.376 119.950 -0.339 0.000 2.502 566 F HA -0.001 4.511 4.527 -0.024 0.000 0.298 566 F C 2.074 177.636 175.800 -0.395 0.000 1.111 566 F CA 1.164 58.928 58.000 -0.392 0.000 1.445 566 F CB 0.002 38.838 39.000 -0.272 0.000 1.081 566 F HN 0.072 nan 8.300 nan 0.000 0.558 567 S N -1.490 114.008 115.700 -0.335 0.000 2.671 567 S HA 0.019 4.474 4.470 -0.025 0.000 0.220 567 S C -0.321 174.275 174.600 -0.007 0.000 0.951 567 S CA -0.266 57.739 58.200 -0.326 0.000 0.932 567 S CB -0.958 61.732 63.200 -0.849 0.000 0.777 567 S HN 0.430 nan 8.310 nan 0.000 0.508 568 Y N 0.733 120.954 120.300 -0.131 0.000 3.305 568 Y HA -0.271 4.264 4.550 -0.026 0.000 0.212 568 Y C 1.283 177.161 175.900 -0.037 0.000 1.248 568 Y CA 0.550 58.605 58.100 -0.074 0.000 1.359 568 Y CB -2.068 36.357 38.460 -0.058 0.000 1.407 568 Y HN 0.453 nan 8.280 nan 0.000 0.572 569 G N -2.526 106.305 108.800 0.052 0.000 2.141 569 G HA2 -0.045 3.900 3.960 -0.025 0.000 0.242 569 G HA3 -0.045 3.900 3.960 -0.025 0.000 0.242 569 G C 0.084 175.066 174.900 0.137 0.000 0.982 569 G CA 0.490 45.650 45.100 0.099 0.000 0.662 569 G HN 1.230 nan 8.290 nan 0.000 0.527 570 Q N -0.502 119.374 119.800 0.127 0.000 2.392 570 Q HA 0.750 5.075 4.340 -0.025 0.000 0.262 570 Q C 0.521 176.716 176.000 0.325 0.000 1.003 570 Q CA 1.267 57.183 55.803 0.188 0.000 0.888 570 Q CB -0.081 28.747 28.738 0.151 0.000 1.260 570 Q HN 2.141 nan 8.270 nan 0.000 0.435 571 K N 3.082 123.654 120.400 0.287 0.000 2.298 571 K HA 0.535 4.840 4.320 -0.025 0.000 0.280 571 K C -2.177 174.537 176.600 0.190 0.000 1.032 571 K CA -1.087 55.362 56.287 0.270 0.000 0.958 571 K CB -0.048 32.576 32.500 0.208 0.000 0.978 571 K HN 0.829 nan 8.250 nan 0.000 0.472 572 P HA 0.218 nan 4.420 nan 0.000 0.277 572 P C -0.807 176.218 177.300 -0.458 0.000 1.240 572 P CA -0.063 62.644 63.100 -0.655 0.000 0.798 572 P CB -0.043 31.126 31.700 -0.885 0.000 0.979 573 Y N -2.203 117.794 120.300 -0.505 0.000 3.001 573 Y HA -0.247 4.288 4.550 -0.026 0.000 0.199 573 Y C 1.106 176.910 175.900 -0.160 0.000 1.320 573 Y CA 0.159 58.070 58.100 -0.314 0.000 0.974 573 Y CB -1.901 36.376 38.460 -0.305 0.000 1.291 573 Y HN 0.377 nan 8.280 nan 0.000 0.465 574 R N 1.353 121.842 120.500 -0.018 0.000 2.538 574 R HA 0.280 4.605 4.340 -0.025 0.000 0.282 574 R C 1.428 177.753 176.300 0.041 0.000 1.009 574 R CA 1.235 57.358 56.100 0.038 0.000 1.063 574 R CB 0.044 30.381 30.300 0.062 0.000 0.945 574 R HN 0.876 nan 8.270 nan 0.000 0.414 575 G N 3.464 112.292 108.800 0.046 0.000 2.168 575 G HA2 -0.313 3.632 3.960 -0.025 0.000 0.263 575 G HA3 -0.313 3.632 3.960 -0.025 0.000 0.263 575 G C 0.009 174.926 174.900 0.028 0.000 0.977 575 G CA 0.555 45.678 45.100 0.037 0.000 0.659 575 G HN 0.523 nan 8.290 nan 0.000 0.533 576 M N -0.095 119.523 119.600 0.029 0.000 2.404 576 M HA 0.453 4.918 4.480 -0.025 0.000 0.338 576 M C 0.571 176.868 176.300 -0.005 0.000 1.150 576 M CA -0.573 54.732 55.300 0.009 0.000 1.016 576 M CB 1.669 34.273 32.600 0.007 0.000 1.672 576 M HN 0.012 nan 8.290 nan 0.000 0.448 577 K N 0.633 121.022 120.400 -0.017 0.000 2.154 577 K HA 0.280 4.585 4.320 -0.025 0.000 0.264 577 K C 1.159 177.728 176.600 -0.052 0.000 1.008 577 K CA -0.057 56.218 56.287 -0.019 0.000 0.937 577 K CB 1.085 33.579 32.500 -0.011 0.000 1.002 577 K HN 0.904 nan 8.250 nan 0.000 0.469 578 G N 0.905 109.682 108.800 -0.039 0.000 2.574 578 G HA2 -0.356 3.589 3.960 -0.025 0.000 0.220 578 G HA3 -0.356 3.589 3.960 -0.025 0.000 0.220 578 G C 1.482 176.338 174.900 -0.074 0.000 1.173 578 G CA 1.683 46.748 45.100 -0.058 0.000 0.772 578 G HN 0.701 nan 8.290 nan 0.000 0.585 579 S N 0.572 116.247 115.700 -0.042 0.000 2.383 579 S HA -0.114 4.341 4.470 -0.025 0.000 0.229 579 S C 1.997 176.563 174.600 -0.057 0.000 1.030 579 S CA 1.807 59.983 58.200 -0.039 0.000 1.002 579 S CB -0.379 62.809 63.200 -0.020 0.000 0.829 579 S HN 0.613 nan 8.310 nan 0.000 0.467 580 E N 0.765 120.927 120.200 -0.063 0.000 2.150 580 E HA -0.032 4.303 4.350 -0.025 0.000 0.193 580 E C 2.072 178.605 176.600 -0.110 0.000 0.985 580 E CA 1.034 57.395 56.400 -0.066 0.000 0.814 580 E CB -0.283 29.389 29.700 -0.047 0.000 0.752 580 E HN 0.435 nan 8.360 nan 0.000 0.466 581 V N 0.894 120.694 119.914 -0.191 0.000 2.307 581 V HA -0.253 3.852 4.120 -0.025 0.000 0.245 581 V C 2.264 178.223 176.094 -0.224 0.000 1.045 581 V CA 2.088 64.180 62.300 -0.347 0.000 1.024 581 V CB -0.750 30.693 31.823 -0.633 0.000 0.651 581 V HN 0.317 nan 8.190 nan 0.000 0.449 582 T N 0.598 115.062 114.554 -0.150 0.000 2.684 582 T HA -0.221 4.114 4.350 -0.025 0.000 0.267 582 T C 2.063 176.740 174.700 -0.039 0.000 1.036 582 T CA 1.883 63.935 62.100 -0.080 0.000 1.148 582 T CB -0.468 68.366 68.868 -0.056 0.000 0.863 582 T HN 0.581 nan 8.240 nan 0.000 0.436 583 A N 1.183 123.976 122.820 -0.044 0.000 1.902 583 A HA -0.026 4.279 4.320 -0.025 0.000 0.217 583 A C 2.316 179.887 177.584 -0.022 0.000 1.181 583 A CA 1.700 53.720 52.037 -0.028 0.000 0.623 583 A CB -0.730 18.253 19.000 -0.028 0.000 0.818 583 A HN 0.504 nan 8.150 nan 0.000 0.443 584 M N -0.421 119.159 119.600 -0.035 0.000 2.065 584 M HA -0.172 4.293 4.480 -0.025 0.000 0.259 584 M C 1.935 178.242 176.300 0.011 0.000 1.069 584 M CA 1.874 57.163 55.300 -0.017 0.000 1.110 584 M CB -0.320 32.262 32.600 -0.031 0.000 1.328 584 M HN 0.437 nan 8.290 nan 0.000 0.405 585 L N -0.568 120.669 121.223 0.024 0.000 2.141 585 L HA -0.177 4.148 4.340 -0.025 0.000 0.209 585 L C 2.128 179.069 176.870 0.119 0.000 1.094 585 L CA 1.222 56.133 54.840 0.117 0.000 0.763 585 L CB -0.697 41.471 42.059 0.182 0.000 0.908 585 L HN 0.348 nan 8.230 nan 0.000 0.437 586 E N 0.259 120.493 120.200 0.057 0.000 2.268 586 E HA -0.184 4.151 4.350 -0.025 0.000 0.195 586 E C 1.797 178.363 176.600 -0.057 0.000 0.995 586 E CA 0.683 57.066 56.400 -0.028 0.000 0.836 586 E CB 0.129 29.816 29.700 -0.021 0.000 0.763 586 E HN 0.327 nan 8.360 nan 0.000 0.491 587 K N -0.713 119.675 120.400 -0.020 0.000 2.525 587 K HA 0.003 4.308 4.320 -0.025 0.000 0.192 587 K C 0.968 177.563 176.600 -0.008 0.000 1.029 587 K CA 0.511 56.787 56.287 -0.018 0.000 1.029 587 K CB 0.350 32.846 32.500 -0.005 0.000 0.814 587 K HN 0.238 nan 8.250 nan 0.000 0.503 588 G N 1.333 110.135 108.800 0.003 0.000 2.148 588 G HA2 -0.298 3.647 3.960 -0.025 0.000 0.254 588 G HA3 -0.298 3.647 3.960 -0.025 0.000 0.254 588 G C -0.434 174.500 174.900 0.057 0.000 0.981 588 G CA 0.052 45.170 45.100 0.031 0.000 0.670 588 G HN 0.397 nan 8.290 nan 0.000 0.528 589 E N 0.433 120.662 120.200 0.049 0.000 2.313 589 E HA 0.573 4.908 4.350 -0.025 0.000 0.276 589 E C 0.529 177.154 176.600 0.041 0.000 1.031 589 E CA -0.419 56.008 56.400 0.046 0.000 0.857 589 E CB 0.670 30.388 29.700 0.030 0.000 1.040 589 E HN 0.159 nan 8.360 nan 0.000 0.408 590 R N 2.018 122.539 120.500 0.036 0.000 2.854 590 R HA 0.410 4.735 4.340 -0.025 0.000 0.271 590 R C -0.117 176.147 176.300 -0.060 0.000 0.994 590 R CA -1.018 55.050 56.100 -0.053 0.000 0.945 590 R CB 0.980 31.322 30.300 0.071 0.000 1.194 590 R HN 0.562 nan 8.270 nan 0.000 0.476 591 M N 1.023 120.429 119.600 -0.323 0.000 2.250 591 M HA 0.081 4.546 4.480 -0.025 0.000 0.337 591 M C 1.242 177.663 176.300 0.202 0.000 1.161 591 M CA 0.597 55.716 55.300 -0.302 0.000 1.088 591 M CB 0.248 32.239 32.600 -1.014 0.000 1.639 591 M HN 0.684 nan 8.290 nan 0.000 0.447 592 G N 1.231 110.153 108.800 0.203 0.000 2.653 592 G HA2 0.158 4.103 3.960 -0.025 0.000 0.265 592 G HA3 0.158 4.103 3.960 -0.025 0.000 0.265 592 G C -0.796 174.107 174.900 0.004 0.000 1.237 592 G CA -0.679 44.506 45.100 0.141 0.000 0.946 592 G HN 0.864 nan 8.290 nan 0.000 0.522 593 C N 1.596 120.521 119.300 -0.625 0.000 2.627 593 C HA 0.428 4.874 4.460 -0.025 0.000 0.404 593 C C -1.585 173.232 174.990 -0.289 0.000 1.340 593 C CA -1.643 56.899 59.018 -0.794 0.000 1.758 593 C CB -0.565 26.619 27.740 -0.928 0.000 2.501 593 C HN 0.510 nan 8.230 nan 0.000 0.588 594 P HA 0.228 nan 4.420 nan 0.000 0.269 594 P C -0.658 176.557 177.300 -0.143 0.000 1.215 594 P CA 0.155 63.108 63.100 -0.246 0.000 0.780 594 P CB 0.432 31.897 31.700 -0.392 0.000 0.898 595 A N 2.294 125.067 122.820 -0.079 0.000 2.545 595 A HA 0.413 4.718 4.320 -0.025 0.000 0.253 595 A C 1.510 179.104 177.584 0.016 0.000 1.074 595 A CA 0.713 52.731 52.037 -0.033 0.000 0.760 595 A CB -1.474 17.516 19.000 -0.017 0.000 1.005 595 A HN 0.902 nan 8.150 nan 0.000 0.506 596 G N 0.821 109.623 108.800 0.004 0.000 2.176 596 G HA2 -0.256 3.689 3.960 -0.025 0.000 0.253 596 G HA3 -0.256 3.689 3.960 -0.025 0.000 0.253 596 G C 0.643 175.564 174.900 0.036 0.000 0.979 596 G CA 0.274 45.402 45.100 0.047 0.000 0.641 596 G HN 1.662 nan 8.290 nan 0.000 0.530 597 C N 3.055 122.325 119.300 -0.051 0.000 2.629 597 C HA 0.580 5.025 4.460 -0.025 0.000 0.410 597 C C -1.142 173.725 174.990 -0.206 0.000 1.339 597 C CA -1.490 57.400 59.018 -0.214 0.000 1.810 597 C CB -0.060 27.475 27.740 -0.343 0.000 2.549 597 C HN 0.400 nan 8.230 nan 0.000 0.589 598 P HA 0.203 nan 4.420 nan 0.000 0.271 598 P C 0.484 177.667 177.300 -0.195 0.000 1.216 598 P CA -0.028 62.999 63.100 -0.123 0.000 0.776 598 P CB 0.478 32.176 31.700 -0.004 0.000 0.881 599 R N 2.926 123.357 120.500 -0.115 0.000 2.105 599 R HA -0.206 4.119 4.340 -0.025 0.000 0.239 599 R C 1.394 177.596 176.300 -0.163 0.000 1.135 599 R CA 1.939 57.989 56.100 -0.083 0.000 0.967 599 R CB -0.862 29.415 30.300 -0.039 0.000 0.861 599 R HN 0.443 nan 8.270 nan 0.000 0.442 600 E N -0.853 119.161 120.200 -0.310 0.000 2.153 600 E HA -0.125 4.210 4.350 -0.025 0.000 0.194 600 E C 1.706 178.013 176.600 -0.488 0.000 0.988 600 E CA 1.448 57.567 56.400 -0.468 0.000 0.811 600 E CB -0.042 29.141 29.700 -0.862 0.000 0.746 600 E HN 0.279 nan 8.360 nan 0.000 0.466 601 M N -1.054 118.237 119.600 -0.515 0.000 2.334 601 M HA -0.033 4.432 4.480 -0.025 0.000 0.266 601 M C 1.847 177.945 176.300 -0.336 0.000 1.082 601 M CA 0.943 55.978 55.300 -0.443 0.000 1.141 601 M CB -0.481 31.737 32.600 -0.637 0.000 1.380 601 M HN 0.182 nan 8.290 nan 0.000 0.440 602 Y N 2.162 122.228 120.300 -0.389 0.000 2.263 602 Y HA -0.181 4.354 4.550 -0.025 0.000 0.292 602 Y C 1.736 177.487 175.900 -0.247 0.000 1.130 602 Y CA 1.450 59.380 58.100 -0.283 0.000 1.179 602 Y CB -0.266 38.079 38.460 -0.191 0.000 0.998 602 Y HN 0.241 nan 8.280 nan 0.000 0.532 603 D N -0.043 120.172 120.400 -0.308 0.000 2.144 603 D HA -0.168 4.457 4.640 -0.025 0.000 0.199 603 D C 2.150 178.238 176.300 -0.353 0.000 0.984 603 D CA 1.184 54.987 54.000 -0.327 0.000 0.834 603 D CB -0.482 40.200 40.800 -0.197 0.000 0.955 603 D HN 0.375 nan 8.370 nan 0.000 0.465 604 L N 0.203 121.233 121.223 -0.321 0.000 2.056 604 L HA -0.017 4.308 4.340 -0.025 0.000 0.207 604 L C 2.225 178.854 176.870 -0.403 0.000 1.078 604 L CA 1.334 56.009 54.840 -0.275 0.000 0.749 604 L CB -0.545 41.409 42.059 -0.177 0.000 0.901 604 L HN -0.033 nan 8.230 nan 0.000 0.433 605 M N -0.576 118.693 119.600 -0.551 0.000 2.088 605 M HA -0.299 4.166 4.480 -0.025 0.000 0.256 605 M C 2.073 177.580 176.300 -1.321 0.000 1.071 605 M CA 2.123 56.843 55.300 -0.967 0.000 1.097 605 M CB -0.399 31.665 32.600 -0.893 0.000 1.315 605 M HN 0.404 nan 8.290 nan 0.000 0.406 606 N N 0.193 118.332 118.700 -0.935 0.000 2.188 606 N HA -0.135 4.590 4.740 -0.025 0.000 0.184 606 N C 1.616 176.917 175.510 -0.348 0.000 1.018 606 N CA 1.073 53.790 53.050 -0.555 0.000 0.858 606 N CB -0.190 38.026 38.487 -0.453 0.000 0.989 606 N HN 0.252 nan 8.380 nan 0.000 0.426 607 L N 1.091 122.108 121.223 -0.343 0.000 2.083 607 L HA -0.090 4.235 4.340 -0.025 0.000 0.209 607 L C 2.307 179.053 176.870 -0.206 0.000 1.083 607 L CA 1.389 56.104 54.840 -0.209 0.000 0.752 607 L CB -0.596 41.356 42.059 -0.177 0.000 0.899 607 L HN 0.124 nan 8.230 nan 0.000 0.433 608 C N -1.093 117.997 119.300 -0.350 0.000 2.419 608 C HA -0.146 4.299 4.460 -0.025 0.000 0.281 608 C C 1.623 176.458 174.990 -0.258 0.000 1.336 608 C CA 0.174 59.004 59.018 -0.314 0.000 1.770 608 C CB -1.350 26.136 27.740 -0.423 0.000 1.929 608 C HN 0.712 nan 8.230 nan 0.000 0.509 609 W N 1.070 122.120 121.300 -0.417 0.000 3.364 609 W HA 0.251 4.895 4.660 -0.026 0.000 0.397 609 W C 0.453 176.840 176.519 -0.221 0.000 1.107 609 W CA -0.631 56.239 57.345 -0.792 0.000 1.892 609 W CB -1.717 27.177 29.460 -0.942 0.000 1.027 609 W HN 0.159 nan 8.180 nan 0.000 0.761 610 T N 1.307 115.959 114.554 0.164 0.000 2.829 610 T HA -0.146 4.189 4.350 -0.025 0.000 0.293 610 T C 0.987 175.940 174.700 0.420 0.000 0.970 610 T CA 0.240 62.481 62.100 0.235 0.000 1.168 610 T CB 0.980 69.925 68.868 0.127 0.000 0.911 610 T HN 0.144 nan 8.240 nan 0.000 0.535 611 Y N 2.995 123.480 120.300 0.307 0.000 2.165 611 Y HA -0.123 4.413 4.550 -0.024 0.000 0.286 611 Y C 1.010 176.996 175.900 0.144 0.000 1.155 611 Y CA 1.270 59.537 58.100 0.278 0.000 1.164 611 Y CB 0.171 38.733 38.460 0.171 0.000 0.978 611 Y HN 0.581 nan 8.280 nan 0.000 0.513 612 D N -0.815 119.747 120.400 0.269 0.000 2.295 612 D HA 0.122 4.747 4.640 -0.025 0.000 0.248 612 D C 1.048 177.382 176.300 0.057 0.000 1.154 612 D CA 0.091 54.174 54.000 0.138 0.000 0.857 612 D CB 1.632 42.512 40.800 0.134 0.000 1.117 612 D HN 0.006 nan 8.370 nan 0.000 0.468 613 V N 3.169 123.074 119.914 -0.015 0.000 2.282 613 V HA -0.296 3.809 4.120 -0.025 0.000 0.249 613 V C 2.685 178.771 176.094 -0.013 0.000 1.057 613 V CA 2.514 64.796 62.300 -0.030 0.000 1.032 613 V CB -1.195 30.573 31.823 -0.091 0.000 0.645 613 V HN 0.769 nan 8.190 nan 0.000 0.447 614 E N 0.604 120.794 120.200 -0.017 0.000 2.171 614 E HA -0.285 4.051 4.350 -0.025 0.000 0.197 614 E C 1.728 178.329 176.600 0.002 0.000 0.997 614 E CA 1.818 58.212 56.400 -0.010 0.000 0.810 614 E CB -0.679 29.014 29.700 -0.013 0.000 0.738 614 E HN 0.770 nan 8.360 nan 0.000 0.467 615 N N -0.831 117.878 118.700 0.016 0.000 2.254 615 N HA 0.067 4.792 4.740 -0.025 0.000 0.190 615 N C 0.488 176.009 175.510 0.017 0.000 1.107 615 N CA -0.086 52.976 53.050 0.019 0.000 0.869 615 N CB 0.493 38.999 38.487 0.032 0.000 0.983 615 N HN 0.324 nan 8.380 nan 0.000 0.487 616 R N 2.568 123.081 120.500 0.021 0.000 2.389 616 R HA 0.160 4.485 4.340 -0.025 0.000 0.295 616 R C -2.227 174.055 176.300 -0.030 0.000 1.075 616 R CA -1.168 54.939 56.100 0.012 0.000 1.005 616 R CB 0.631 30.959 30.300 0.046 0.000 0.987 616 R HN -0.021 nan 8.270 nan 0.000 0.452 617 P HA 0.050 nan 4.420 nan 0.000 0.270 617 P C -0.356 176.868 177.300 -0.126 0.000 1.223 617 P CA -0.185 62.869 63.100 -0.076 0.000 0.785 617 P CB 0.752 32.400 31.700 -0.086 0.000 0.923 618 G N -0.079 108.660 108.800 -0.100 0.000 2.522 618 G HA2 0.304 4.249 3.960 -0.025 0.000 0.304 618 G HA3 0.304 4.249 3.960 -0.025 0.000 0.304 618 G C 0.336 175.153 174.900 -0.139 0.000 1.210 618 G CA -0.733 44.295 45.100 -0.120 0.000 0.960 618 G HN 0.346 nan 8.290 nan 0.000 0.497 619 F N 0.483 120.412 119.950 -0.035 0.000 2.234 619 F HA -0.030 4.482 4.527 -0.025 0.000 0.299 619 F C 2.945 178.704 175.800 -0.070 0.000 1.087 619 F CA 1.107 59.053 58.000 -0.091 0.000 1.340 619 F CB 0.171 39.107 39.000 -0.106 0.000 1.031 619 F HN 0.436 nan 8.300 nan 0.000 0.500 620 A N 0.327 123.233 122.820 0.144 0.000 1.865 620 A HA -0.223 4.083 4.320 -0.025 0.000 0.217 620 A C 2.390 180.011 177.584 0.062 0.000 1.191 620 A CA 2.043 54.134 52.037 0.090 0.000 0.623 620 A CB -1.333 17.710 19.000 0.071 0.000 0.826 620 A HN 0.324 nan 8.150 nan 0.000 0.444 621 A N -0.903 121.939 122.820 0.036 0.000 1.930 621 A HA 0.057 4.362 4.320 -0.025 0.000 0.217 621 A C 2.241 179.834 177.584 0.015 0.000 1.175 621 A CA 1.690 53.738 52.037 0.018 0.000 0.627 621 A CB -0.860 18.139 19.000 -0.003 0.000 0.815 621 A HN 0.386 nan 8.150 nan 0.000 0.443 622 V N 0.247 120.165 119.914 0.006 0.000 2.295 622 V HA -0.235 3.870 4.120 -0.025 0.000 0.246 622 V C 2.665 178.795 176.094 0.059 0.000 1.049 622 V CA 2.190 64.499 62.300 0.015 0.000 1.024 622 V CB -0.615 31.187 31.823 -0.035 0.000 0.648 622 V HN 0.686 nan 8.190 nan 0.000 0.447 623 E N 0.088 120.329 120.200 0.069 0.000 2.118 623 E HA -0.253 4.082 4.350 -0.025 0.000 0.195 623 E C 2.184 178.855 176.600 0.119 0.000 0.992 623 E CA 1.609 58.069 56.400 0.101 0.000 0.804 623 E CB -0.177 29.560 29.700 0.061 0.000 0.741 623 E HN 0.476 nan 8.360 nan 0.000 0.458 624 L N 1.153 122.421 121.223 0.074 0.000 2.027 624 L HA -0.128 4.197 4.340 -0.025 0.000 0.206 624 L C 2.705 179.589 176.870 0.023 0.000 1.074 624 L CA 1.828 56.698 54.840 0.051 0.000 0.745 624 L CB -0.480 41.607 42.059 0.047 0.000 0.898 624 L HN -0.021 nan 8.230 nan 0.000 0.433 625 R N -0.657 119.860 120.500 0.028 0.000 2.105 625 R HA -0.134 4.191 4.340 -0.025 0.000 0.239 625 R C 2.188 178.508 176.300 0.033 0.000 1.135 625 R CA 1.821 57.933 56.100 0.021 0.000 0.967 625 R CB -0.551 29.752 30.300 0.004 0.000 0.861 625 R HN 0.460 nan 8.270 nan 0.000 0.442 626 L N -0.394 120.858 121.223 0.048 0.000 2.072 626 L HA -0.039 4.286 4.340 -0.025 0.000 0.205 626 L C 2.745 179.487 176.870 -0.212 0.000 1.079 626 L CA 1.205 56.073 54.840 0.046 0.000 0.752 626 L CB -0.365 41.803 42.059 0.183 0.000 0.906 626 L HN 0.220 nan 8.230 nan 0.000 0.436 627 R N 0.107 120.386 120.500 -0.369 0.000 2.073 627 R HA -0.171 4.154 4.340 -0.025 0.000 0.234 627 R C 2.071 177.994 176.300 -0.627 0.000 1.134 627 R CA 1.699 57.352 56.100 -0.744 0.000 0.952 627 R CB -0.096 30.014 30.300 -0.317 0.000 0.850 627 R HN 0.394 nan 8.270 nan 0.000 0.433 628 N N -0.176 118.390 118.700 -0.223 0.000 2.106 628 N HA -0.198 4.528 4.740 -0.025 0.000 0.188 628 N C 1.503 177.001 175.510 -0.020 0.000 1.029 628 N CA 1.159 54.168 53.050 -0.068 0.000 0.848 628 N CB -0.588 37.916 38.487 0.028 0.000 1.007 628 N HN 0.266 nan 8.380 nan 0.000 0.423 629 Y N 0.379 120.622 120.300 -0.096 0.000 2.242 629 Y HA -0.210 4.325 4.550 -0.025 0.000 0.291 629 Y C 2.335 178.227 175.900 -0.012 0.000 1.137 629 Y CA 1.125 59.203 58.100 -0.037 0.000 1.181 629 Y CB -0.529 37.924 38.460 -0.013 0.000 0.989 629 Y HN 0.088 nan 8.280 nan 0.000 0.527 630 Y N -0.548 119.614 120.300 -0.231 0.000 2.181 630 Y HA -0.303 4.233 4.550 -0.024 0.000 0.288 630 Y C 1.823 177.633 175.900 -0.150 0.000 1.146 630 Y CA 1.861 59.809 58.100 -0.253 0.000 1.164 630 Y CB -0.994 37.254 38.460 -0.352 0.000 0.982 630 Y HN 0.150 nan 8.280 nan 0.000 0.515 631 Y N 0.102 120.250 120.300 -0.254 0.000 2.293 631 Y HA -0.038 4.497 4.550 -0.025 0.000 0.291 631 Y C 2.789 178.529 175.900 -0.266 0.000 1.137 631 Y CA 0.793 58.714 58.100 -0.297 0.000 1.202 631 Y CB -1.603 36.773 38.460 -0.141 0.000 0.990 631 Y HN 0.386 nan 8.280 nan 0.000 0.537 632 D N -0.280 120.056 120.400 -0.108 0.000 2.144 632 D HA -0.086 4.539 4.640 -0.025 0.000 0.199 632 D C 2.226 178.374 176.300 -0.252 0.000 0.984 632 D CA 1.742 55.642 54.000 -0.166 0.000 0.834 632 D CB -0.732 39.960 40.800 -0.180 0.000 0.955 632 D HN 0.186 nan 8.370 nan 0.000 0.465 633 V N 0.157 119.843 119.914 -0.381 0.000 2.591 633 V HA -0.100 4.005 4.120 -0.025 0.000 0.249 633 V C 2.882 178.840 176.094 -0.225 0.000 1.053 633 V CA 0.885 62.998 62.300 -0.311 0.000 1.068 633 V CB 0.416 32.047 31.823 -0.320 0.000 0.689 633 V HN 0.470 nan 8.190 nan 0.000 0.462 634 V N 0.911 120.645 119.914 -0.300 0.000 2.407 634 V HA -0.171 3.934 4.120 -0.025 0.000 0.248 634 V C 1.635 177.635 176.094 -0.155 0.000 1.055 634 V CA 1.919 64.059 62.300 -0.266 0.000 1.049 634 V CB -1.231 30.372 31.823 -0.366 0.000 0.662 634 V HN 0.805 nan 8.190 nan 0.000 0.455 635 N N 0.089 118.708 118.700 -0.134 0.000 2.663 635 N HA 0.534 5.259 4.740 -0.025 0.000 0.250 635 N C -0.133 175.329 175.510 -0.080 0.000 1.129 635 N CA 0.719 53.713 53.050 -0.093 0.000 0.995 635 N CB -0.305 38.136 38.487 -0.077 0.000 1.324 635 N HN 0.746 nan 8.380 nan 0.000 0.512 636 E N 0.000 120.160 120.200 -0.067 0.000 2.725 636 E HA 0.000 4.335 4.350 -0.025 0.000 0.291 636 E CA 0.000 56.370 56.400 -0.049 0.000 0.976 636 E CB 0.000 29.670 29.700 -0.051 0.000 0.812 636 E HN 0.000 nan 8.360 nan 0.000 0.440