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 1xbb_1_A DATA FIRST_RESID 363 DATA SEQUENCE VYLDRKLLTL EDKELGSGNF GTVKKGYYQM KKVVKTVAVK ILKXXXXXPA DATA SEQUENCE LKDELLAEAN VMQQLDNPYI VRMIGICEAE SWMLVMEMAE LGPLNKYLQQ DATA SEQUENCE NRHVKDKNII ELVHQVSMGM KYLEESNFVH RDLAARNVLL VTQHYAKISD DATA SEQUENCE FGLSKALRAD ENYYKAXXXX KWPVKWYAPE CINYYKFSSK SDVWSFGVLM DATA SEQUENCE WEAFSYGQKP YRGMKGSEVT AMLEKGERMG CPAGCPREMY DLMNLCWTYD DATA SEQUENCE VENRPGFAAV ELRLRNYYYD VVNEGHH 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 0.000 175.911 176.094 -0.305 0.000 1.182 363 V CA 0.000 62.112 62.300 -0.313 0.000 1.235 363 V CB 0.000 31.474 31.823 -0.582 0.000 1.184 364 Y N 2.127 122.445 120.300 0.030 0.000 2.327 364 Y HA 0.733 5.289 4.550 0.010 0.000 0.336 364 Y C 0.226 176.144 175.900 0.030 0.000 1.035 364 Y CA -0.751 57.378 58.100 0.048 0.000 1.165 364 Y CB 1.181 39.681 38.460 0.067 0.000 1.181 364 Y HN 0.371 nan 8.280 nan 0.000 0.494 365 L N 2.641 123.954 121.223 0.150 0.000 2.358 365 L HA 0.410 4.758 4.340 0.012 0.000 0.268 365 L C -0.263 176.714 176.870 0.178 0.000 1.032 365 L CA -1.069 53.834 54.840 0.105 0.000 0.805 365 L CB 1.129 43.102 42.059 -0.144 0.000 1.253 365 L HN 0.500 nan 8.230 nan 0.000 0.452 366 D N 0.438 121.004 120.400 0.277 0.000 2.317 366 D HA 0.122 4.769 4.640 0.012 0.000 0.234 366 D C 0.787 177.201 176.300 0.190 0.000 1.112 366 D CA -0.441 53.669 54.000 0.184 0.000 0.840 366 D CB 1.430 42.316 40.800 0.145 0.000 1.078 366 D HN 0.317 nan 8.370 nan 0.000 0.486 367 R N 2.840 123.403 120.500 0.105 0.000 2.139 367 R HA -0.193 4.154 4.340 0.012 0.000 0.243 367 R C 2.055 178.399 176.300 0.073 0.000 1.145 367 R CA 2.148 58.299 56.100 0.085 0.000 0.976 367 R CB -0.378 29.937 30.300 0.024 0.000 0.866 367 R HN 0.350 nan 8.270 nan 0.000 0.449 368 K N -0.317 120.110 120.400 0.045 0.000 2.283 368 K HA 0.018 4.345 4.320 0.012 0.000 0.202 368 K C 1.791 178.382 176.600 -0.015 0.000 1.048 368 K CA 1.485 57.779 56.287 0.012 0.000 0.948 368 K CB -0.716 31.782 32.500 -0.003 0.000 0.742 368 K HN 0.461 nan 8.250 nan 0.000 0.458 369 L N 0.060 121.262 121.223 -0.036 0.000 2.592 369 L HA 0.400 4.748 4.340 0.012 0.000 0.227 369 L C 0.668 177.427 176.870 -0.184 0.000 1.127 369 L CA -0.274 54.431 54.840 -0.225 0.000 0.884 369 L CB 0.077 41.827 42.059 -0.514 0.000 1.065 369 L HN 0.209 nan 8.230 nan 0.000 0.457 370 L N 0.062 121.346 121.223 0.102 0.000 2.296 370 L HA 0.429 4.776 4.340 0.012 0.000 0.286 370 L C -0.357 176.595 176.870 0.135 0.000 1.023 370 L CA 0.337 55.318 54.840 0.235 0.000 0.812 370 L CB 1.662 43.891 42.059 0.283 0.000 1.223 370 L HN -0.185 nan 8.230 nan 0.000 0.421 371 T N 6.319 120.968 114.554 0.159 0.000 2.786 371 T HA 0.552 4.910 4.350 0.012 0.000 0.283 371 T C -0.357 174.423 174.700 0.133 0.000 0.992 371 T CA -0.339 61.848 62.100 0.146 0.000 0.954 371 T CB 0.798 69.781 68.868 0.192 0.000 0.934 371 T HN 0.405 nan 8.240 nan 0.000 0.440 372 L N 2.877 124.150 121.223 0.083 0.000 2.309 372 L HA 0.469 4.816 4.340 0.012 0.000 0.282 372 L C 0.789 177.685 176.870 0.042 0.000 1.036 372 L CA -0.968 53.899 54.840 0.044 0.000 0.806 372 L CB 1.324 43.402 42.059 0.032 0.000 1.220 372 L HN 0.534 nan 8.230 nan 0.000 0.429 373 E N 0.709 120.917 120.200 0.014 0.000 2.390 373 E HA 0.061 4.418 4.350 0.012 0.000 0.261 373 E C 0.631 177.241 176.600 0.017 0.000 1.076 373 E CA 0.595 57.008 56.400 0.021 0.000 0.905 373 E CB 1.015 30.714 29.700 -0.002 0.000 0.984 373 E HN 0.807 nan 8.360 nan 0.000 0.427 374 D N 2.470 122.883 120.400 0.021 0.000 2.103 374 D HA -0.056 4.591 4.640 0.012 0.000 0.199 374 D C 1.074 177.381 176.300 0.012 0.000 0.978 374 D CA 1.651 55.661 54.000 0.017 0.000 0.829 374 D CB -0.301 40.511 40.800 0.019 0.000 0.981 374 D HN 0.441 nan 8.370 nan 0.000 0.464 375 K N 0.004 120.411 120.400 0.011 0.000 2.436 375 K HA 0.561 4.889 4.320 0.012 0.000 0.275 375 K C 0.299 176.900 176.600 0.002 0.000 0.999 375 K CA 0.524 56.816 56.287 0.008 0.000 0.980 375 K CB -0.666 31.839 32.500 0.008 0.000 0.919 375 K HN 0.974 nan 8.250 nan 0.000 0.484 376 E N 1.226 121.428 120.200 0.003 0.000 2.248 376 E HA 0.582 4.940 4.350 0.012 0.000 0.272 376 E C 0.937 177.537 176.600 -0.001 0.000 1.008 376 E CA -0.253 56.148 56.400 0.001 0.000 0.856 376 E CB 0.969 30.671 29.700 0.004 0.000 1.120 376 E HN 0.567 nan 8.360 nan 0.000 0.397 377 L N 0.442 121.662 121.223 -0.005 0.000 2.249 377 L HA 0.420 4.768 4.340 0.012 0.000 0.207 377 L C 1.293 178.163 176.870 -0.000 0.000 1.090 377 L CA 0.906 55.743 54.840 -0.004 0.000 0.802 377 L CB 0.408 42.459 42.059 -0.012 0.000 0.947 377 L HN 0.743 nan 8.230 nan 0.000 0.453 378 G N -1.694 107.106 108.800 -0.000 0.000 2.646 378 G HA2 0.561 4.529 3.960 0.012 0.000 0.291 378 G HA3 0.561 4.529 3.960 0.012 0.000 0.291 378 G C -1.587 173.315 174.900 0.003 0.000 1.445 378 G CA -0.236 44.865 45.100 0.002 0.000 0.814 378 G HN -0.172 nan 8.290 nan 0.000 0.495 379 S N -1.810 113.893 115.700 0.005 0.000 2.588 379 S HA 0.967 5.444 4.470 0.012 0.000 0.275 379 S C 0.063 174.666 174.600 0.006 0.000 1.130 379 S CA 0.071 58.275 58.200 0.006 0.000 0.855 379 S CB 2.056 65.261 63.200 0.008 0.000 1.116 379 S HN 1.863 nan 8.310 nan 0.000 0.472 380 G N 0.083 108.887 108.800 0.007 0.000 2.490 380 G HA2 0.474 4.442 3.960 0.012 0.000 0.308 380 G HA3 0.474 4.442 3.960 0.012 0.000 0.308 380 G C 0.348 175.253 174.900 0.008 0.000 1.286 380 G CA 0.182 45.286 45.100 0.006 0.000 0.825 380 G HN 0.721 nan 8.290 nan 0.000 0.479 381 N N -1.457 117.248 118.700 0.008 0.000 2.166 381 N HA 0.129 4.876 4.740 0.012 0.000 0.186 381 N C 2.581 178.097 175.510 0.011 0.000 1.019 381 N CA 3.002 56.057 53.050 0.009 0.000 0.856 381 N CB -0.923 37.569 38.487 0.008 0.000 0.993 381 N HN 1.457 nan 8.380 nan 0.000 0.426 382 F N 0.026 119.981 119.950 0.009 0.000 2.259 382 F HA 0.439 4.974 4.527 0.012 0.000 0.298 382 F C 1.911 177.722 175.800 0.019 0.000 1.088 382 F CA 1.434 59.441 58.000 0.012 0.000 1.358 382 F CB -0.746 38.257 39.000 0.005 0.000 1.040 382 F HN 0.831 nan 8.300 nan 0.000 0.505 383 G N -1.508 107.302 108.800 0.016 0.000 2.470 383 G HA2 0.466 4.433 3.960 0.012 0.000 0.145 383 G HA3 0.466 4.433 3.960 0.012 0.000 0.145 383 G C -0.308 174.601 174.900 0.015 0.000 1.223 383 G CA 0.625 45.737 45.100 0.020 0.000 1.058 383 G HN 1.249 nan 8.290 nan 0.000 0.469 384 T N -2.464 112.099 114.554 0.016 0.000 2.901 384 T HA 0.745 5.103 4.350 0.012 0.000 0.293 384 T C -1.090 173.614 174.700 0.008 0.000 1.084 384 T CA -0.542 61.564 62.100 0.010 0.000 1.008 384 T CB 1.998 70.873 68.868 0.011 0.000 1.170 384 T HN 1.210 nan 8.240 nan 0.000 0.509 385 V N 1.611 121.526 119.914 0.002 0.000 2.495 385 V HA 0.613 4.740 4.120 0.012 0.000 0.298 385 V C -0.250 175.839 176.094 -0.008 0.000 1.031 385 V CA -0.753 61.544 62.300 -0.004 0.000 0.871 385 V CB 1.504 33.321 31.823 -0.009 0.000 0.988 385 V HN 0.877 nan 8.190 nan 0.000 0.432 386 K N 2.824 123.217 120.400 -0.012 0.000 2.385 386 K HA 0.526 4.854 4.320 0.012 0.000 0.248 386 K C -0.802 175.773 176.600 -0.041 0.000 0.955 386 K CA -1.002 55.273 56.287 -0.020 0.000 0.816 386 K CB 2.973 35.466 32.500 -0.010 0.000 1.250 386 K HN 0.568 nan 8.250 nan 0.000 0.434 387 K N 0.777 121.141 120.400 -0.060 0.000 2.218 387 K HA 0.433 4.760 4.320 0.012 0.000 0.276 387 K C -0.346 176.165 176.600 -0.149 0.000 1.022 387 K CA -0.192 56.028 56.287 -0.112 0.000 0.946 387 K CB 0.915 33.342 32.500 -0.121 0.000 1.000 387 K HN 0.800 nan 8.250 nan 0.000 0.468 388 G N 1.872 110.535 108.800 -0.228 0.000 2.682 388 G HA2 0.414 4.381 3.960 0.012 0.000 0.303 388 G HA3 0.414 4.381 3.960 0.012 0.000 0.303 388 G C -2.057 172.575 174.900 -0.447 0.000 1.341 388 G CA -0.708 44.243 45.100 -0.247 0.000 0.784 388 G HN 0.521 nan 8.290 nan 0.000 0.497 389 Y N -0.987 119.353 120.300 0.066 0.000 2.462 389 Y HA 0.618 5.178 4.550 0.017 0.000 0.346 389 Y C -1.177 174.801 175.900 0.130 0.000 0.976 389 Y CA -0.711 57.433 58.100 0.073 0.000 1.044 389 Y CB 2.757 41.235 38.460 0.030 0.000 1.230 389 Y HN 0.571 nan 8.280 nan 0.000 0.455 390 Y N 2.410 122.807 120.300 0.163 0.000 2.361 390 Y HA 0.350 4.907 4.550 0.011 0.000 0.337 390 Y C -0.561 175.388 175.900 0.081 0.000 0.965 390 Y CA -1.365 56.792 58.100 0.094 0.000 1.091 390 Y CB 1.560 40.051 38.460 0.051 0.000 1.182 390 Y HN 0.587 nan 8.280 nan 0.000 0.450 391 Q N 5.864 125.348 119.800 -0.527 0.000 2.300 391 Q HA 0.254 4.601 4.340 0.012 0.000 0.262 391 Q C -0.803 175.009 176.000 -0.314 0.000 1.109 391 Q CA 0.045 55.641 55.803 -0.346 0.000 0.905 391 Q CB 0.255 28.808 28.738 -0.308 0.000 1.280 391 Q HN 0.635 nan 8.270 nan 0.000 0.426 392 M N 2.883 122.451 119.600 -0.053 0.000 1.917 392 M HA 0.233 4.721 4.480 0.012 0.000 0.208 392 M C 1.582 177.888 176.300 0.010 0.000 1.215 392 M CA 0.539 55.871 55.300 0.053 0.000 0.944 392 M CB -0.726 31.929 32.600 0.093 0.000 1.225 392 M HN 0.616 nan 8.290 nan 0.000 0.519 393 K N 0.647 121.067 120.400 0.033 0.000 2.103 393 K HA -0.162 4.166 4.320 0.012 0.000 0.207 393 K C 1.911 178.512 176.600 0.000 0.000 1.048 393 K CA 2.429 58.726 56.287 0.016 0.000 0.930 393 K CB -0.334 32.179 32.500 0.023 0.000 0.716 393 K HN 0.716 nan 8.250 nan 0.000 0.444 394 K N -1.276 119.125 120.400 0.002 0.000 2.606 394 K HA 0.133 4.461 4.320 0.012 0.000 0.199 394 K C 0.710 177.305 176.600 -0.008 0.000 1.403 394 K CA 0.473 56.757 56.287 -0.006 0.000 1.011 394 K CB 0.635 33.135 32.500 -0.001 0.000 1.623 394 K HN 0.251 nan 8.250 nan 0.000 0.512 395 V N 1.252 121.169 119.914 0.005 0.000 3.003 395 V HA 0.383 4.510 4.120 0.012 0.000 0.305 395 V C 0.227 176.328 176.094 0.012 0.000 1.078 395 V CA -0.821 61.484 62.300 0.009 0.000 1.083 395 V CB 1.456 33.292 31.823 0.022 0.000 1.039 395 V HN -0.077 nan 8.190 nan 0.000 0.481 396 V N 3.351 123.273 119.914 0.014 0.000 2.567 396 V HA 0.457 4.584 4.120 0.012 0.000 0.289 396 V C 0.218 176.374 176.094 0.104 0.000 1.049 396 V CA -0.419 61.904 62.300 0.038 0.000 0.969 396 V CB 1.382 33.200 31.823 -0.008 0.000 0.995 396 V HN 1.072 nan 8.190 nan 0.000 0.471 397 K N 2.387 122.883 120.400 0.161 0.000 2.426 397 K HA 0.460 4.787 4.320 0.012 0.000 0.254 397 K C -0.427 176.286 176.600 0.188 0.000 0.936 397 K CA -0.429 55.951 56.287 0.156 0.000 0.801 397 K CB 1.480 34.060 32.500 0.133 0.000 1.139 397 K HN 0.738 nan 8.250 nan 0.000 0.424 398 T N 2.976 117.612 114.554 0.137 0.000 2.916 398 T HA 0.235 4.593 4.350 0.012 0.000 0.303 398 T C -0.178 174.506 174.700 -0.026 0.000 1.025 398 T CA -0.448 61.653 62.100 0.003 0.000 1.142 398 T CB 0.532 69.391 68.868 -0.016 0.000 0.947 398 T HN 0.438 nan 8.240 nan 0.000 0.544 399 V N -0.324 119.541 119.914 -0.082 0.000 3.040 399 V HA 0.985 5.112 4.120 0.012 0.000 0.312 399 V C -0.509 175.538 176.094 -0.079 0.000 1.115 399 V CA -1.622 60.646 62.300 -0.053 0.000 0.998 399 V CB 1.775 33.592 31.823 -0.010 0.000 1.042 399 V HN 1.010 nan 8.190 nan 0.000 0.433 400 A N 2.269 125.053 122.820 -0.060 0.000 2.304 400 A HA 0.878 5.205 4.320 0.012 0.000 0.323 400 A C -0.647 176.913 177.584 -0.040 0.000 1.195 400 A CA -0.672 51.333 52.037 -0.053 0.000 0.826 400 A CB 1.452 20.423 19.000 -0.048 0.000 1.184 400 A HN 1.452 nan 8.150 nan 0.000 0.496 401 V N 2.981 122.877 119.914 -0.030 0.000 2.407 401 V HA 0.335 4.463 4.120 0.012 0.000 0.291 401 V C 0.086 176.178 176.094 -0.003 0.000 1.018 401 V CA -0.721 61.570 62.300 -0.015 0.000 0.842 401 V CB 1.485 33.305 31.823 -0.005 0.000 0.996 401 V HN 0.919 nan 8.190 nan 0.000 0.426 402 K N 5.460 125.862 120.400 0.003 0.000 2.285 402 K HA 0.584 4.912 4.320 0.012 0.000 0.286 402 K C -0.998 175.622 176.600 0.034 0.000 1.072 402 K CA -0.338 55.956 56.287 0.012 0.000 0.913 402 K CB 0.560 33.064 32.500 0.008 0.000 1.067 402 K HN 0.654 nan 8.250 nan 0.000 0.479 403 I N 6.159 126.749 120.570 0.034 0.000 2.362 403 I HA 0.204 4.382 4.170 0.012 0.000 0.289 403 I C -0.016 176.134 176.117 0.055 0.000 0.994 403 I CA -0.837 60.494 61.300 0.051 0.000 1.158 403 I CB 1.424 39.446 38.000 0.036 0.000 1.315 403 I HN 0.447 nan 8.210 nan 0.000 0.451 404 L N 5.716 126.990 121.223 0.085 0.000 2.426 404 L HA 0.204 4.551 4.340 0.012 0.000 0.271 404 L C 1.098 178.007 176.870 0.066 0.000 1.169 404 L CA -0.064 54.824 54.840 0.081 0.000 0.836 404 L CB 0.356 42.489 42.059 0.124 0.000 1.112 404 L HN 0.764 nan 8.230 nan 0.000 0.465 412 A N 0.510 123.330 122.820 -0.001 0.000 1.930 412 A HA -0.005 4.322 4.320 0.012 0.000 0.217 412 A C 2.126 179.695 177.584 -0.024 0.000 1.175 412 A CA 1.654 53.683 52.037 -0.012 0.000 0.627 412 A CB -0.723 18.273 19.000 -0.006 0.000 0.815 412 A HN 0.167 nan 8.150 nan 0.000 0.443 413 L N 0.621 121.837 121.223 -0.012 0.000 2.046 413 L HA -0.137 4.210 4.340 0.012 0.000 0.208 413 L C 2.726 179.568 176.870 -0.046 0.000 1.077 413 L CA 2.418 57.249 54.840 -0.015 0.000 0.747 413 L CB -1.126 40.940 42.059 0.012 0.000 0.896 413 L HN 0.502 nan 8.230 nan 0.000 0.432 414 K N -0.647 119.720 120.400 -0.054 0.000 2.032 414 K HA -0.177 4.150 4.320 0.012 0.000 0.209 414 K C 1.783 178.230 176.600 -0.254 0.000 1.048 414 K CA 1.773 57.953 56.287 -0.178 0.000 0.927 414 K CB -0.703 31.722 32.500 -0.125 0.000 0.712 414 K HN 0.467 nan 8.250 nan 0.000 0.441 415 D N 0.433 120.739 120.400 -0.156 0.000 2.144 415 D HA -0.082 4.566 4.640 0.012 0.000 0.199 415 D C 2.102 178.325 176.300 -0.129 0.000 0.984 415 D CA 1.638 55.553 54.000 -0.142 0.000 0.834 415 D CB -0.277 40.475 40.800 -0.081 0.000 0.955 415 D HN 0.660 nan 8.370 nan 0.000 0.465 416 E N -0.055 120.085 120.200 -0.099 0.000 2.051 416 E HA -0.149 4.208 4.350 0.012 0.000 0.192 416 E C 2.077 178.616 176.600 -0.102 0.000 0.991 416 E CA 0.362 56.713 56.400 -0.082 0.000 0.799 416 E CB -0.063 29.605 29.700 -0.053 0.000 0.748 416 E HN 0.088 nan 8.360 nan 0.000 0.449 417 L N 0.656 121.804 121.223 -0.124 0.000 2.046 417 L HA -0.163 4.184 4.340 0.012 0.000 0.208 417 L C 2.024 178.783 176.870 -0.185 0.000 1.077 417 L CA 1.415 56.176 54.840 -0.131 0.000 0.747 417 L CB -0.106 41.880 42.059 -0.121 0.000 0.896 417 L HN 0.132 nan 8.230 nan 0.000 0.432 418 L N -1.305 119.757 121.223 -0.268 0.000 2.109 418 L HA -0.122 4.225 4.340 0.012 0.000 0.207 418 L C 2.629 179.390 176.870 -0.182 0.000 1.086 418 L CA 0.943 55.610 54.840 -0.288 0.000 0.760 418 L CB -0.817 41.019 42.059 -0.371 0.000 0.910 418 L HN 0.317 nan 8.230 nan 0.000 0.437 419 A N -0.087 122.648 122.820 -0.143 0.000 1.902 419 A HA -0.266 4.062 4.320 0.012 0.000 0.217 419 A C 2.257 179.784 177.584 -0.094 0.000 1.181 419 A CA 1.871 53.848 52.037 -0.100 0.000 0.623 419 A CB -0.516 18.435 19.000 -0.081 0.000 0.818 419 A HN 0.460 nan 8.150 nan 0.000 0.443 420 E N -0.134 120.009 120.200 -0.094 0.000 2.058 420 E HA -0.172 4.186 4.350 0.012 0.000 0.194 420 E C 2.154 178.688 176.600 -0.110 0.000 0.997 420 E CA 1.184 57.539 56.400 -0.075 0.000 0.801 420 E CB -0.279 29.390 29.700 -0.053 0.000 0.746 420 E HN 0.539 nan 8.360 nan 0.000 0.450 421 A N 1.069 123.812 122.820 -0.129 0.000 1.908 421 A HA -0.269 4.059 4.320 0.012 0.000 0.218 421 A C 1.975 179.459 177.584 -0.166 0.000 1.181 421 A CA 1.895 53.840 52.037 -0.153 0.000 0.627 421 A CB -0.917 17.983 19.000 -0.166 0.000 0.818 421 A HN 0.380 nan 8.150 nan 0.000 0.445 422 N N -0.087 118.527 118.700 -0.143 0.000 2.104 422 N HA -0.141 4.606 4.740 0.012 0.000 0.190 422 N C 1.449 176.883 175.510 -0.128 0.000 1.024 422 N CA 1.887 54.869 53.050 -0.114 0.000 0.853 422 N CB -0.323 38.120 38.487 -0.074 0.000 1.008 422 N HN 0.176 nan 8.380 nan 0.000 0.424 423 V N 0.756 120.574 119.914 -0.160 0.000 2.261 423 V HA -0.227 3.900 4.120 0.012 0.000 0.246 423 V C 2.295 178.084 176.094 -0.508 0.000 1.047 423 V CA 1.820 63.930 62.300 -0.317 0.000 1.015 423 V CB -0.500 31.142 31.823 -0.301 0.000 0.642 423 V HN 0.397 nan 8.190 nan 0.000 0.446 424 M N -0.588 118.754 119.600 -0.431 0.000 2.213 424 M HA -0.258 4.229 4.480 0.012 0.000 0.263 424 M C 2.338 178.446 176.300 -0.321 0.000 1.062 424 M CA 1.846 56.875 55.300 -0.453 0.000 1.105 424 M CB -0.544 31.863 32.600 -0.321 0.000 1.385 424 M HN 0.383 nan 8.290 nan 0.000 0.417 425 Q N 0.940 120.595 119.800 -0.241 0.000 2.197 425 Q HA -0.239 4.108 4.340 0.012 0.000 0.207 425 Q C 1.579 177.487 176.000 -0.153 0.000 0.984 425 Q CA 1.642 57.340 55.803 -0.174 0.000 0.869 425 Q CB 0.060 28.713 28.738 -0.142 0.000 0.906 425 Q HN 0.607 nan 8.270 nan 0.000 0.426 426 Q N -0.519 119.165 119.800 -0.193 0.000 2.392 426 Q HA 0.187 4.535 4.340 0.012 0.000 0.203 426 Q C -0.297 175.623 176.000 -0.133 0.000 0.917 426 Q CA -0.078 55.651 55.803 -0.123 0.000 0.939 426 Q CB 0.607 29.316 28.738 -0.049 0.000 1.063 426 Q HN 0.316 nan 8.270 nan 0.000 0.516 427 L N 1.022 122.112 121.223 -0.222 0.000 2.317 427 L HA 0.451 4.798 4.340 0.012 0.000 0.281 427 L C -0.769 176.056 176.870 -0.076 0.000 1.024 427 L CA -0.753 54.022 54.840 -0.108 0.000 0.810 427 L CB 1.315 43.189 42.059 -0.308 0.000 1.240 427 L HN -0.121 nan 8.230 nan 0.000 0.427 428 D N 3.168 123.549 120.400 -0.031 0.000 2.375 428 D HA 0.285 4.932 4.640 0.012 0.000 0.241 428 D C -1.385 174.638 176.300 -0.461 0.000 1.361 428 D CA -0.291 53.597 54.000 -0.187 0.000 0.995 428 D CB 0.981 41.716 40.800 -0.108 0.000 1.312 428 D HN 0.508 nan 8.370 nan 0.000 0.576 429 N N 3.855 122.278 118.700 -0.463 0.000 2.367 429 N HA 0.247 4.995 4.740 0.012 0.000 0.278 429 N C -2.272 173.024 175.510 -0.358 0.000 1.117 429 N CA -1.542 51.165 53.050 -0.572 0.000 0.867 429 N CB 2.484 40.489 38.487 -0.803 0.000 1.649 429 N HN 0.008 nan 8.380 nan 0.000 0.479 430 P HA -0.020 nan 4.420 nan 0.000 0.221 430 P C -0.057 176.934 177.300 -0.514 0.000 1.145 430 P CA 1.332 64.114 63.100 -0.529 0.000 0.795 430 P CB -0.021 31.150 31.700 -0.881 0.000 0.775 431 Y N -1.505 118.810 120.300 0.024 0.000 2.658 431 Y HA 0.362 4.919 4.550 0.011 0.000 0.276 431 Y C 0.827 176.735 175.900 0.014 0.000 1.167 431 Y CA -0.568 57.561 58.100 0.048 0.000 1.230 431 Y CB -0.160 38.306 38.460 0.010 0.000 1.144 431 Y HN -0.117 nan 8.280 nan 0.000 0.529 432 I N 0.074 120.677 120.570 0.055 0.000 2.498 432 I HA 0.274 4.451 4.170 0.012 0.000 0.290 432 I C -0.467 175.663 176.117 0.022 0.000 1.032 432 I CA -1.257 60.101 61.300 0.098 0.000 1.073 432 I CB 2.150 40.203 38.000 0.088 0.000 1.251 432 I HN -0.331 nan 8.210 nan 0.000 0.426 433 V N 6.186 126.144 119.914 0.074 0.000 2.617 433 V HA 0.000 4.128 4.120 0.012 0.000 0.304 433 V C 0.740 176.811 176.094 -0.039 0.000 1.040 433 V CA 0.132 62.436 62.300 0.006 0.000 1.149 433 V CB 0.388 32.237 31.823 0.044 0.000 0.914 433 V HN 0.694 nan 8.190 nan 0.000 0.487 434 R N 5.393 125.849 120.500 -0.074 0.000 2.340 434 R HA 0.395 4.742 4.340 0.012 0.000 0.300 434 R C -0.075 176.170 176.300 -0.091 0.000 1.069 434 R CA -0.542 55.501 56.100 -0.095 0.000 0.984 434 R CB 0.617 30.865 30.300 -0.088 0.000 1.003 434 R HN 0.803 nan 8.270 nan 0.000 0.459 435 M N 6.502 126.033 119.600 -0.114 0.000 2.146 435 M HA 0.110 4.598 4.480 0.012 0.000 0.357 435 M C 0.358 176.588 176.300 -0.117 0.000 1.261 435 M CA -0.526 54.705 55.300 -0.114 0.000 1.106 435 M CB 0.861 33.380 32.600 -0.135 0.000 1.612 435 M HN 0.694 nan 8.290 nan 0.000 0.470 436 I N 3.219 123.715 120.570 -0.124 0.000 2.235 436 I HA 0.240 4.417 4.170 0.012 0.000 0.241 436 I C 1.282 177.289 176.117 -0.183 0.000 1.085 436 I CA 1.235 62.444 61.300 -0.151 0.000 1.378 436 I CB -1.559 36.328 38.000 -0.188 0.000 1.076 436 I HN 0.863 nan 8.210 nan 0.000 0.415 437 G N 0.873 109.558 108.800 -0.191 0.000 2.335 437 G HA2 0.463 4.431 3.960 0.012 0.000 0.291 437 G HA3 0.463 4.431 3.960 0.012 0.000 0.291 437 G C -1.407 173.414 174.900 -0.132 0.000 1.261 437 G CA -0.316 44.676 45.100 -0.179 0.000 0.871 437 G HN 0.207 nan 8.290 nan 0.000 0.491 438 I N -2.744 117.775 120.570 -0.086 0.000 2.892 438 I HA 0.868 5.045 4.170 0.012 0.000 0.306 438 I C -0.789 175.434 176.117 0.177 0.000 1.078 438 I CA -1.178 60.166 61.300 0.073 0.000 1.032 438 I CB 2.182 40.261 38.000 0.132 0.000 1.229 438 I HN 0.763 nan 8.210 nan 0.000 0.435 439 C N 3.338 122.772 119.300 0.224 0.000 2.608 439 C HA 0.423 4.891 4.460 0.012 0.000 0.325 439 C C -0.619 174.294 174.990 -0.128 0.000 1.147 439 C CA -0.225 58.847 59.018 0.089 0.000 1.359 439 C CB 1.484 29.247 27.740 0.039 0.000 1.912 439 C HN 0.998 nan 8.230 nan 0.000 0.466 440 E N 3.658 123.563 120.200 -0.493 0.000 2.035 440 E HA 0.625 4.982 4.350 0.012 0.000 0.271 440 E C 0.033 176.345 176.600 -0.480 0.000 0.953 440 E CA 0.060 55.874 56.400 -0.976 0.000 0.777 440 E CB 0.928 29.644 29.700 -1.640 0.000 1.104 440 E HN 0.863 nan 8.360 nan 0.000 0.408 441 A N 3.962 126.586 122.820 -0.327 0.000 3.426 441 A HA 0.250 4.578 4.320 0.012 0.000 0.185 441 A C 1.008 178.501 177.584 -0.152 0.000 1.057 441 A CA -0.141 51.785 52.037 -0.186 0.000 1.261 441 A CB -0.115 18.826 19.000 -0.097 0.000 1.676 441 A HN 0.538 nan 8.150 nan 0.000 0.658 442 E N 0.426 120.576 120.200 -0.084 0.000 2.114 442 E HA 0.014 4.371 4.350 0.012 0.000 0.199 442 E C 1.075 177.645 176.600 -0.050 0.000 1.008 442 E CA 1.987 58.355 56.400 -0.053 0.000 0.810 442 E CB -0.192 29.493 29.700 -0.025 0.000 0.739 442 E HN 0.765 nan 8.360 nan 0.000 0.456 443 S N -1.182 114.489 115.700 -0.049 0.000 2.651 443 S HA 0.489 4.967 4.470 0.012 0.000 0.279 443 S C -1.398 173.188 174.600 -0.023 0.000 1.148 443 S CA -0.858 57.339 58.200 -0.005 0.000 0.837 443 S CB 0.352 63.580 63.200 0.046 0.000 1.138 443 S HN 0.170 nan 8.310 nan 0.000 0.478 444 W N 1.289 122.598 121.300 0.015 0.000 2.251 444 W HA 0.561 5.222 4.660 0.002 0.000 0.327 444 W C 0.180 176.704 176.519 0.008 0.000 1.361 444 W CA 0.400 57.755 57.345 0.018 0.000 1.234 444 W CB 0.498 29.969 29.460 0.018 0.000 1.212 444 W HN 0.447 nan 8.180 nan 0.000 0.557 445 M N 4.629 124.417 119.600 0.312 0.000 2.393 445 M HA 0.353 4.840 4.480 0.012 0.000 0.299 445 M C -1.307 175.084 176.300 0.152 0.000 1.103 445 M CA -1.250 54.149 55.300 0.166 0.000 0.910 445 M CB 1.858 34.508 32.600 0.084 0.000 1.659 445 M HN 0.155 nan 8.290 nan 0.000 0.445 446 L N 3.946 125.213 121.223 0.074 0.000 2.298 446 L HA 0.659 5.006 4.340 0.012 0.000 0.284 446 L C -1.414 175.447 176.870 -0.015 0.000 1.013 446 L CA -0.470 54.382 54.840 0.020 0.000 0.824 446 L CB 1.505 43.565 42.059 0.001 0.000 1.221 446 L HN 0.499 nan 8.230 nan 0.000 0.418 447 V N 6.793 126.675 119.914 -0.053 0.000 2.370 447 V HA 0.547 4.675 4.120 0.012 0.000 0.283 447 V C 0.224 176.263 176.094 -0.092 0.000 1.023 447 V CA -0.268 61.983 62.300 -0.082 0.000 0.857 447 V CB 1.302 33.033 31.823 -0.153 0.000 0.985 447 V HN 0.846 nan 8.190 nan 0.000 0.443 448 M N 3.171 122.730 119.600 -0.068 0.000 2.690 448 M HA 0.489 4.976 4.480 0.012 0.000 0.302 448 M C 0.021 176.287 176.300 -0.057 0.000 1.234 448 M CA -0.717 54.544 55.300 -0.063 0.000 0.853 448 M CB 2.400 34.972 32.600 -0.045 0.000 1.748 448 M HN 0.805 nan 8.290 nan 0.000 0.469 449 E N 1.129 121.295 120.200 -0.057 0.000 2.418 449 E HA 0.253 4.610 4.350 0.012 0.000 0.261 449 E C -0.875 175.690 176.600 -0.059 0.000 1.070 449 E CA -0.478 55.891 56.400 -0.052 0.000 0.931 449 E CB 0.795 30.461 29.700 -0.057 0.000 0.954 449 E HN 0.506 nan 8.360 nan 0.000 0.439 450 M N 2.280 121.845 119.600 -0.057 0.000 2.233 450 M HA 0.396 4.883 4.480 0.012 0.000 0.355 450 M C -1.319 174.932 176.300 -0.082 0.000 1.191 450 M CA -0.409 54.852 55.300 -0.065 0.000 1.101 450 M CB 1.495 34.059 32.600 -0.061 0.000 1.592 450 M HN 0.571 nan 8.290 nan 0.000 0.461 451 A N 4.821 127.587 122.820 -0.090 0.000 2.399 451 A HA 0.453 4.780 4.320 0.012 0.000 0.327 451 A C 0.521 178.053 177.584 -0.087 0.000 1.367 451 A CA -0.590 51.377 52.037 -0.117 0.000 0.842 451 A CB 0.008 18.923 19.000 -0.141 0.000 1.142 451 A HN 0.921 nan 8.150 nan 0.000 0.495 452 E N 1.562 121.720 120.200 -0.072 0.000 2.204 452 E HA -0.145 4.212 4.350 0.012 0.000 0.195 452 E C 0.811 177.393 176.600 -0.029 0.000 0.990 452 E CA 1.055 57.431 56.400 -0.041 0.000 0.821 452 E CB 0.039 29.727 29.700 -0.020 0.000 0.750 452 E HN 0.685 nan 8.360 nan 0.000 0.477 453 L N -0.391 120.793 121.223 -0.066 0.000 2.554 453 L HA 0.112 4.459 4.340 0.012 0.000 0.226 453 L C 1.230 178.090 176.870 -0.018 0.000 1.137 453 L CA 0.873 55.681 54.840 -0.053 0.000 0.863 453 L CB -0.539 41.381 42.059 -0.231 0.000 0.985 453 L HN 0.114 nan 8.230 nan 0.000 0.451 454 G N -0.727 108.048 108.800 -0.042 0.000 2.693 454 G HA2 -0.212 3.756 3.960 0.012 0.000 0.226 454 G HA3 -0.212 3.756 3.960 0.012 0.000 0.226 454 G C -2.543 172.344 174.900 -0.023 0.000 1.354 454 G CA -0.905 44.186 45.100 -0.016 0.000 0.873 454 G HN 0.049 nan 8.290 nan 0.000 0.562 455 P HA 0.240 nan 4.420 nan 0.000 0.265 455 P C 1.204 178.520 177.300 0.026 0.000 1.193 455 P CA -0.344 62.756 63.100 -0.001 0.000 0.765 455 P CB 0.675 32.380 31.700 0.009 0.000 0.823 456 L N 4.567 125.790 121.223 -0.001 0.000 2.042 456 L HA -0.220 4.127 4.340 0.012 0.000 0.210 456 L C 1.912 178.814 176.870 0.054 0.000 1.076 456 L CA 2.086 56.931 54.840 0.008 0.000 0.749 456 L CB -1.124 40.912 42.059 -0.038 0.000 0.893 456 L HN 0.395 nan 8.230 nan 0.000 0.432 457 N N -0.304 118.425 118.700 0.049 0.000 2.084 457 N HA -0.246 4.502 4.740 0.012 0.000 0.190 457 N C 1.638 177.193 175.510 0.075 0.000 1.030 457 N CA 1.904 54.993 53.050 0.065 0.000 0.849 457 N CB -0.624 37.920 38.487 0.094 0.000 1.012 457 N HN 0.434 nan 8.380 nan 0.000 0.423 458 K N -0.403 120.044 120.400 0.078 0.000 2.057 458 K HA -0.165 4.163 4.320 0.012 0.000 0.207 458 K C 2.106 178.754 176.600 0.081 0.000 1.049 458 K CA 1.197 57.528 56.287 0.072 0.000 0.931 458 K CB -0.435 32.105 32.500 0.066 0.000 0.714 458 K HN 0.175 nan 8.250 nan 0.000 0.440 459 Y N 1.880 122.174 120.300 -0.009 0.000 2.128 459 Y HA -0.226 4.330 4.550 0.010 0.000 0.284 459 Y C 1.922 177.815 175.900 -0.013 0.000 1.154 459 Y CA 1.505 59.594 58.100 -0.017 0.000 1.149 459 Y CB -0.206 38.230 38.460 -0.041 0.000 0.976 459 Y HN -0.063 nan 8.280 nan 0.000 0.505 460 L N -0.390 120.889 121.223 0.094 0.000 2.156 460 L HA -0.227 4.121 4.340 0.012 0.000 0.208 460 L C 2.440 179.346 176.870 0.060 0.000 1.095 460 L CA 1.262 56.131 54.840 0.049 0.000 0.770 460 L CB -0.598 41.459 42.059 -0.004 0.000 0.914 460 L HN 0.260 nan 8.230 nan 0.000 0.439 461 Q N -0.199 119.625 119.800 0.041 0.000 2.152 461 Q HA -0.278 4.069 4.340 0.012 0.000 0.206 461 Q C 1.934 177.918 176.000 -0.026 0.000 0.985 461 Q CA 1.637 57.457 55.803 0.029 0.000 0.863 461 Q CB -0.048 28.709 28.738 0.032 0.000 0.904 461 Q HN 0.557 nan 8.270 nan 0.000 0.422 462 Q N -0.619 119.129 119.800 -0.088 0.000 2.356 462 Q HA 0.103 4.450 4.340 0.012 0.000 0.205 462 Q C -0.210 175.694 176.000 -0.160 0.000 0.901 462 Q CA 0.088 55.820 55.803 -0.118 0.000 0.938 462 Q CB 0.799 29.456 28.738 -0.136 0.000 1.081 462 Q HN 0.194 nan 8.270 nan 0.000 0.517 463 N N 0.426 118.994 118.700 -0.221 0.000 2.733 463 N HA 0.135 4.882 4.740 0.012 0.000 0.271 463 N C -0.121 175.250 175.510 -0.231 0.000 1.720 463 N CA -0.080 52.815 53.050 -0.258 0.000 0.803 463 N CB 0.799 38.918 38.487 -0.615 0.000 1.208 463 N HN 0.022 nan 8.380 nan 0.000 0.498 464 R N 0.375 120.810 120.500 -0.108 0.000 2.285 464 R HA -0.072 4.276 4.340 0.012 0.000 0.213 464 R C 1.591 177.761 176.300 -0.218 0.000 1.068 464 R CA 0.733 56.679 56.100 -0.256 0.000 1.004 464 R CB -0.530 29.590 30.300 -0.300 0.000 0.873 464 R HN 0.604 nan 8.270 nan 0.000 0.467 465 H N -0.884 118.151 119.070 -0.058 0.000 2.547 465 H HA 0.109 4.672 4.556 0.012 0.000 0.272 465 H C 0.288 175.665 175.328 0.083 0.000 0.989 465 H CA -0.119 55.924 56.048 -0.007 0.000 1.214 465 H CB -0.515 29.243 29.762 -0.005 0.000 1.389 465 H HN -0.224 nan 8.280 nan 0.000 0.577 466 V N 3.426 123.154 119.914 -0.311 0.000 2.617 466 V HA -0.063 4.064 4.120 0.012 0.000 0.304 466 V C 0.729 176.900 176.094 0.128 0.000 1.040 466 V CA 0.358 62.607 62.300 -0.084 0.000 1.149 466 V CB 0.541 32.320 31.823 -0.074 0.000 0.914 466 V HN 0.280 nan 8.190 nan 0.000 0.487 467 K N 3.595 124.063 120.400 0.113 0.000 2.098 467 K HA 0.181 4.508 4.320 0.012 0.000 0.257 467 K C 1.063 177.745 176.600 0.138 0.000 0.999 467 K CA -0.381 55.994 56.287 0.147 0.000 0.924 467 K CB 0.951 33.533 32.500 0.137 0.000 1.028 467 K HN 0.803 nan 8.250 nan 0.000 0.466 468 D N 1.428 121.938 120.400 0.183 0.000 2.149 468 D HA -0.266 4.382 4.640 0.012 0.000 0.194 468 D C 1.441 177.879 176.300 0.230 0.000 1.001 468 D CA 1.604 55.747 54.000 0.238 0.000 0.849 468 D CB -0.084 40.888 40.800 0.287 0.000 0.939 468 D HN 0.587 nan 8.370 nan 0.000 0.449 469 K N 0.600 121.115 120.400 0.192 0.000 2.063 469 K HA -0.216 4.111 4.320 0.012 0.000 0.208 469 K C 2.086 178.836 176.600 0.251 0.000 1.048 469 K CA 1.495 57.915 56.287 0.221 0.000 0.928 469 K CB -0.252 32.342 32.500 0.156 0.000 0.713 469 K HN 0.251 nan 8.250 nan 0.000 0.442 470 N N -0.020 118.786 118.700 0.176 0.000 2.188 470 N HA -0.103 4.644 4.740 0.012 0.000 0.184 470 N C 1.824 177.327 175.510 -0.011 0.000 1.018 470 N CA 0.948 54.075 53.050 0.129 0.000 0.858 470 N CB 0.019 38.566 38.487 0.101 0.000 0.989 470 N HN 0.181 nan 8.380 nan 0.000 0.426 471 I N 0.727 121.242 120.570 -0.093 0.000 2.226 471 I HA -0.251 3.926 4.170 0.012 0.000 0.245 471 I C 1.945 177.930 176.117 -0.220 0.000 1.100 471 I CA 0.899 62.002 61.300 -0.328 0.000 1.374 471 I CB -0.253 37.310 38.000 -0.729 0.000 1.057 471 I HN 0.207 nan 8.210 nan 0.000 0.413 472 I N 0.746 121.353 120.570 0.062 0.000 2.163 472 I HA -0.331 3.846 4.170 0.012 0.000 0.243 472 I C 2.670 178.764 176.117 -0.038 0.000 1.085 472 I CA 1.604 63.029 61.300 0.210 0.000 1.347 472 I CB -0.453 37.784 38.000 0.396 0.000 1.044 472 I HN 0.307 nan 8.210 nan 0.000 0.408 473 E N 1.316 121.394 120.200 -0.204 0.000 2.058 473 E HA -0.241 4.116 4.350 0.012 0.000 0.194 473 E C 2.328 178.791 176.600 -0.229 0.000 0.997 473 E CA 1.428 57.523 56.400 -0.507 0.000 0.801 473 E CB -0.047 29.506 29.700 -0.245 0.000 0.746 473 E HN 0.468 nan 8.360 nan 0.000 0.450 474 L N 0.515 121.658 121.223 -0.134 0.000 2.027 474 L HA -0.137 4.210 4.340 0.012 0.000 0.206 474 L C 2.787 179.610 176.870 -0.078 0.000 1.074 474 L CA 1.143 55.920 54.840 -0.106 0.000 0.745 474 L CB -0.617 41.367 42.059 -0.125 0.000 0.898 474 L HN 0.205 nan 8.230 nan 0.000 0.433 475 V N -3.380 116.505 119.914 -0.047 0.000 2.515 475 V HA -0.285 3.842 4.120 0.012 0.000 0.250 475 V C 2.376 178.596 176.094 0.210 0.000 1.058 475 V CA 1.826 64.181 62.300 0.092 0.000 1.064 475 V CB -1.109 30.746 31.823 0.053 0.000 0.675 475 V HN 0.549 nan 8.190 nan 0.000 0.461 476 H N 0.439 119.497 119.070 -0.020 0.000 2.357 476 H HA -0.148 4.416 4.556 0.013 0.000 0.301 476 H C 2.340 177.537 175.328 -0.219 0.000 1.082 476 H CA 2.118 58.113 56.048 -0.089 0.000 1.342 476 H CB 0.127 29.763 29.762 -0.210 0.000 1.389 476 H HN 0.541 nan 8.280 nan 0.000 0.511 477 Q N 0.169 119.663 119.800 -0.509 0.000 2.084 477 Q HA -0.113 4.234 4.340 0.012 0.000 0.202 477 Q C 2.661 178.331 176.000 -0.550 0.000 0.978 477 Q CA 1.672 56.985 55.803 -0.817 0.000 0.844 477 Q CB 0.122 28.548 28.738 -0.521 0.000 0.898 477 Q HN 0.286 nan 8.270 nan 0.000 0.426 478 V N 1.130 120.928 119.914 -0.194 0.000 2.332 478 V HA -0.295 3.832 4.120 0.012 0.000 0.248 478 V C 2.473 178.445 176.094 -0.203 0.000 1.055 478 V CA 2.023 64.288 62.300 -0.059 0.000 1.038 478 V CB -0.904 31.022 31.823 0.173 0.000 0.651 478 V HN 0.513 nan 8.190 nan 0.000 0.450 479 S N -0.380 115.177 115.700 -0.240 0.000 2.399 479 S HA -0.218 4.260 4.470 0.012 0.000 0.231 479 S C 1.943 176.346 174.600 -0.329 0.000 1.022 479 S CA 1.760 59.706 58.200 -0.423 0.000 0.983 479 S CB -0.498 62.554 63.200 -0.247 0.000 0.803 479 S HN 0.541 nan 8.310 nan 0.000 0.480 480 M N 1.310 120.682 119.600 -0.381 0.000 2.132 480 M HA 0.048 4.536 4.480 0.012 0.000 0.263 480 M C 2.623 178.874 176.300 -0.082 0.000 1.065 480 M CA 1.499 56.638 55.300 -0.269 0.000 1.122 480 M CB -1.061 31.263 32.600 -0.460 0.000 1.365 480 M HN 0.571 nan 8.290 nan 0.000 0.411 481 G N 0.141 108.902 108.800 -0.065 0.000 2.422 481 G HA2 -0.178 3.790 3.960 0.012 0.000 0.218 481 G HA3 -0.178 3.790 3.960 0.012 0.000 0.218 481 G C 1.477 176.368 174.900 -0.014 0.000 1.146 481 G CA 0.609 45.763 45.100 0.089 0.000 0.769 481 G HN 0.237 nan 8.290 nan 0.000 0.547 482 M N 0.294 119.701 119.600 -0.321 0.000 2.288 482 M HA 0.128 4.616 4.480 0.012 0.000 0.266 482 M C 2.241 178.213 176.300 -0.547 0.000 1.072 482 M CA 0.816 55.697 55.300 -0.699 0.000 1.132 482 M CB -0.684 30.912 32.600 -1.673 0.000 1.386 482 M HN 0.296 nan 8.290 nan 0.000 0.432 483 K N -0.379 119.854 120.400 -0.279 0.000 2.057 483 K HA -0.231 4.096 4.320 0.012 0.000 0.207 483 K C 2.117 178.752 176.600 0.058 0.000 1.049 483 K CA 1.450 57.736 56.287 -0.002 0.000 0.931 483 K CB -0.277 32.253 32.500 0.050 0.000 0.714 483 K HN 0.242 nan 8.250 nan 0.000 0.440 484 Y N 0.969 121.251 120.300 -0.031 0.000 2.200 484 Y HA -0.207 4.350 4.550 0.011 0.000 0.290 484 Y C 1.877 177.798 175.900 0.034 0.000 1.137 484 Y CA 1.389 59.497 58.100 0.013 0.000 1.163 484 Y CB -0.295 38.177 38.460 0.020 0.000 0.988 484 Y HN 0.087 nan 8.280 nan 0.000 0.518 485 L N 0.877 122.063 121.223 -0.061 0.000 2.083 485 L HA -0.156 4.191 4.340 0.012 0.000 0.209 485 L C 2.465 179.327 176.870 -0.015 0.000 1.083 485 L CA 2.252 57.052 54.840 -0.066 0.000 0.752 485 L CB -0.846 41.269 42.059 0.094 0.000 0.899 485 L HN 0.450 nan 8.230 nan 0.000 0.433 486 E N -0.521 119.688 120.200 0.016 0.000 2.051 486 E HA -0.268 4.090 4.350 0.012 0.000 0.192 486 E C 1.977 178.592 176.600 0.025 0.000 0.991 486 E CA 1.487 57.943 56.400 0.094 0.000 0.799 486 E CB -0.111 29.713 29.700 0.208 0.000 0.748 486 E HN 0.610 nan 8.360 nan 0.000 0.449 487 E N -0.044 120.142 120.200 -0.024 0.000 2.118 487 E HA -0.138 4.220 4.350 0.012 0.000 0.195 487 E C 1.974 178.516 176.600 -0.096 0.000 0.992 487 E CA 1.344 57.717 56.400 -0.045 0.000 0.804 487 E CB 0.053 29.731 29.700 -0.037 0.000 0.741 487 E HN 0.120 nan 8.360 nan 0.000 0.458 488 S N 0.076 115.668 115.700 -0.181 0.000 2.562 488 S HA -0.011 4.467 4.470 0.012 0.000 0.221 488 S C 0.114 174.698 174.600 -0.028 0.000 0.975 488 S CA 0.145 58.278 58.200 -0.111 0.000 0.918 488 S CB -0.131 62.959 63.200 -0.183 0.000 0.772 488 S HN 0.350 nan 8.310 nan 0.000 0.531 489 N N 0.081 118.757 118.700 -0.041 0.000 2.738 489 N HA -0.162 4.585 4.740 0.012 0.000 0.249 489 N C -1.273 174.093 175.510 -0.239 0.000 1.047 489 N CA 0.204 53.193 53.050 -0.102 0.000 0.707 489 N CB -1.194 37.207 38.487 -0.144 0.000 0.937 489 N HN 0.285 nan 8.380 nan 0.000 0.545 490 F N -0.037 119.894 119.950 -0.032 0.000 2.480 490 F HA 0.534 5.069 4.527 0.013 0.000 0.329 490 F C 0.652 176.488 175.800 0.059 0.000 1.091 490 F CA -1.015 56.982 58.000 -0.005 0.000 0.972 490 F CB 1.268 40.259 39.000 -0.016 0.000 1.150 490 F HN -0.141 nan 8.300 nan 0.000 0.467 491 V N 0.787 120.840 119.914 0.231 0.000 2.427 491 V HA 0.329 4.457 4.120 0.012 0.000 0.286 491 V C 0.665 176.889 176.094 0.216 0.000 1.034 491 V CA -0.467 61.966 62.300 0.221 0.000 0.893 491 V CB 1.321 33.256 31.823 0.186 0.000 0.982 491 V HN 0.955 nan 8.190 nan 0.000 0.452 492 H N 4.700 123.860 119.070 0.149 0.000 2.317 492 H HA 0.082 4.645 4.556 0.011 0.000 0.304 492 H C 1.456 176.782 175.328 -0.003 0.000 1.067 492 H CA 2.070 58.160 56.048 0.071 0.000 1.352 492 H CB 0.325 30.093 29.762 0.011 0.000 1.398 492 H HN 0.874 nan 8.280 nan 0.000 0.510 493 R N -0.506 120.136 120.500 0.237 0.000 3.922 493 R HA -0.167 4.181 4.340 0.012 0.000 0.447 493 R C -0.566 175.889 176.300 0.258 0.000 1.035 493 R CA 1.092 57.260 56.100 0.114 0.000 1.289 493 R CB -1.451 28.721 30.300 -0.212 0.000 1.906 493 R HN 0.336 nan 8.270 nan 0.000 0.540 494 D N 0.071 120.738 120.400 0.444 0.000 3.007 494 D HA 0.122 4.769 4.640 0.012 0.000 0.363 494 D C -1.224 175.147 176.300 0.118 0.000 1.474 494 D CA -0.377 53.773 54.000 0.250 0.000 0.767 494 D CB 0.384 41.234 40.800 0.084 0.000 1.227 494 D HN 0.024 nan 8.370 nan 0.000 0.471 495 L N 1.731 122.989 121.223 0.059 0.000 2.342 495 L HA 0.691 5.038 4.340 0.012 0.000 0.285 495 L C -0.502 176.366 176.870 -0.003 0.000 1.095 495 L CA 0.088 54.828 54.840 -0.168 0.000 0.843 495 L CB 0.219 42.255 42.059 -0.038 0.000 1.201 495 L HN 0.180 nan 8.230 nan 0.000 0.445 496 A N 3.837 126.577 122.820 -0.133 0.000 2.606 496 A HA 0.746 5.074 4.320 0.012 0.000 0.293 496 A C 0.642 178.214 177.584 -0.020 0.000 1.082 496 A CA -0.126 51.819 52.037 -0.153 0.000 0.685 496 A CB 0.884 19.363 19.000 -0.869 0.000 1.284 496 A HN 0.861 nan 8.150 nan 0.000 0.408 497 A N 0.716 123.615 122.820 0.131 0.000 1.978 497 A HA -0.158 4.169 4.320 0.012 0.000 0.220 497 A C 1.963 179.553 177.584 0.011 0.000 1.170 497 A CA 1.977 54.060 52.037 0.076 0.000 0.636 497 A CB -0.622 18.455 19.000 0.128 0.000 0.810 497 A HN 1.033 nan 8.150 nan 0.000 0.448 498 R N -0.767 119.721 120.500 -0.020 0.000 2.193 498 R HA -0.058 4.290 4.340 0.012 0.000 0.229 498 R C 0.461 176.721 176.300 -0.067 0.000 1.110 498 R CA 1.604 57.678 56.100 -0.044 0.000 0.988 498 R CB -0.462 29.793 30.300 -0.075 0.000 0.871 498 R HN 0.341 nan 8.270 nan 0.000 0.458 499 N N 0.631 119.273 118.700 -0.096 0.000 2.270 499 N HA 0.112 4.860 4.740 0.012 0.000 0.198 499 N C -0.865 174.592 175.510 -0.089 0.000 1.117 499 N CA 0.080 53.071 53.050 -0.098 0.000 0.845 499 N CB 1.110 39.525 38.487 -0.120 0.000 0.980 499 N HN -0.022 nan 8.380 nan 0.000 0.486 500 V N 2.134 122.008 119.914 -0.066 0.000 2.394 500 V HA 0.381 4.508 4.120 0.012 0.000 0.282 500 V C 0.166 176.223 176.094 -0.062 0.000 1.031 500 V CA -0.571 61.695 62.300 -0.056 0.000 0.881 500 V CB 1.635 33.434 31.823 -0.040 0.000 0.982 500 V HN 0.003 nan 8.190 nan 0.000 0.451 501 L N 5.599 126.778 121.223 -0.074 0.000 2.334 501 L HA 0.604 4.952 4.340 0.012 0.000 0.276 501 L C -0.604 176.180 176.870 -0.143 0.000 1.014 501 L CA -0.654 54.129 54.840 -0.096 0.000 0.815 501 L CB 1.987 43.994 42.059 -0.087 0.000 1.268 501 L HN 0.388 nan 8.230 nan 0.000 0.428 502 L N 2.727 123.845 121.223 -0.176 0.000 2.272 502 L HA 0.284 4.632 4.340 0.012 0.000 0.289 502 L C 0.889 177.622 176.870 -0.228 0.000 1.032 502 L CA -0.409 54.288 54.840 -0.238 0.000 0.810 502 L CB 1.922 43.754 42.059 -0.378 0.000 1.205 502 L HN 0.481 nan 8.230 nan 0.000 0.422 503 V N 1.334 121.090 119.914 -0.263 0.000 2.407 503 V HA -0.050 4.077 4.120 0.012 0.000 0.245 503 V C 1.139 177.174 176.094 -0.097 0.000 1.041 503 V CA 1.728 63.891 62.300 -0.229 0.000 1.040 503 V CB 0.062 31.618 31.823 -0.446 0.000 0.671 503 V HN 0.958 nan 8.190 nan 0.000 0.455 504 T N -4.358 110.166 114.554 -0.051 0.000 2.804 504 T HA 0.236 4.594 4.350 0.012 0.000 0.290 504 T C 0.465 175.074 174.700 -0.151 0.000 1.099 504 T CA -0.348 61.736 62.100 -0.027 0.000 1.011 504 T CB 1.908 70.846 68.868 0.117 0.000 1.291 504 T HN 0.016 nan 8.240 nan 0.000 0.523 505 Q N -0.667 119.016 119.800 -0.196 0.000 2.439 505 Q HA -0.127 4.221 4.340 0.012 0.000 0.211 505 Q C 0.361 176.050 176.000 -0.519 0.000 0.978 505 Q CA 1.194 56.762 55.803 -0.391 0.000 0.897 505 Q CB -0.094 28.482 28.738 -0.270 0.000 0.956 505 Q HN 0.678 nan 8.270 nan 0.000 0.483 506 H N -1.774 117.313 119.070 0.028 0.000 2.649 506 H HA 0.136 4.700 4.556 0.013 0.000 0.258 506 H C -1.281 174.134 175.328 0.145 0.000 1.165 506 H CA -0.071 56.016 56.048 0.064 0.000 1.006 506 H CB 0.282 30.089 29.762 0.075 0.000 1.743 506 H HN 0.204 nan 8.280 nan 0.000 0.609 507 Y N 0.913 121.224 120.300 0.019 0.000 2.287 507 Y HA 0.508 5.067 4.550 0.015 0.000 0.325 507 Y C -1.478 174.424 175.900 0.003 0.000 1.139 507 Y CA -0.959 57.171 58.100 0.049 0.000 1.167 507 Y CB 0.808 39.303 38.460 0.059 0.000 1.158 507 Y HN 0.121 nan 8.280 nan 0.000 0.434 508 A N 6.085 129.044 122.820 0.232 0.000 2.312 508 A HA 0.769 5.096 4.320 0.012 0.000 0.328 508 A C -1.252 176.375 177.584 0.071 0.000 1.158 508 A CA -0.739 51.316 52.037 0.030 0.000 0.821 508 A CB 1.295 20.299 19.000 0.007 0.000 1.170 508 A HN 0.756 nan 8.150 nan 0.000 0.490 509 K N 1.321 121.691 120.400 -0.051 0.000 2.422 509 K HA 0.556 4.883 4.320 0.012 0.000 0.251 509 K C -1.298 175.309 176.600 0.010 0.000 0.933 509 K CA -0.407 55.875 56.287 -0.009 0.000 0.798 509 K CB 2.304 34.728 32.500 -0.126 0.000 1.238 509 K HN 0.655 nan 8.250 nan 0.000 0.428 510 I N 2.110 122.720 120.570 0.066 0.000 2.474 510 I HA 0.099 4.277 4.170 0.012 0.000 0.287 510 I C 0.513 176.683 176.117 0.090 0.000 1.048 510 I CA 0.238 61.558 61.300 0.034 0.000 1.383 510 I CB 1.251 39.281 38.000 0.050 0.000 1.412 510 I HN 0.671 nan 8.210 nan 0.000 0.531 511 S N 3.421 119.106 115.700 -0.024 0.000 2.745 511 S HA 0.537 5.014 4.470 0.012 0.000 0.306 511 S C -0.569 173.912 174.600 -0.198 0.000 1.137 511 S CA -0.715 57.482 58.200 -0.006 0.000 0.900 511 S CB 1.881 65.075 63.200 -0.009 0.000 1.176 511 S HN 0.749 nan 8.310 nan 0.000 0.520 512 D N -0.361 119.959 120.400 -0.132 0.000 3.515 512 D HA -0.143 4.505 4.640 0.012 0.000 0.247 512 D C -0.922 175.093 176.300 -0.475 0.000 1.084 512 D CA 0.302 54.191 54.000 -0.183 0.000 1.030 512 D CB -1.366 39.363 40.800 -0.118 0.000 0.946 512 D HN 0.537 nan 8.370 nan 0.000 0.420 513 F N -0.039 119.792 119.950 -0.198 0.000 2.639 513 F HA 0.317 4.851 4.527 0.011 0.000 0.300 513 F C 2.296 177.947 175.800 -0.248 0.000 1.109 513 F CA 0.203 58.010 58.000 -0.322 0.000 1.335 513 F CB 0.624 39.468 39.000 -0.260 0.000 1.014 513 F HN 0.343 nan 8.300 nan 0.000 0.537 514 G N 0.234 108.975 108.800 -0.098 0.000 2.462 514 G HA2 -0.186 3.781 3.960 0.012 0.000 0.220 514 G HA3 -0.186 3.781 3.960 0.012 0.000 0.220 514 G C 1.436 176.275 174.900 -0.103 0.000 1.121 514 G CA 0.682 45.733 45.100 -0.081 0.000 0.758 514 G HN 0.408 nan 8.290 nan 0.000 0.559 515 L N 1.398 122.528 121.223 -0.154 0.000 2.640 515 L HA 0.195 4.542 4.340 0.012 0.000 0.230 515 L C 1.328 178.065 176.870 -0.221 0.000 1.123 515 L CA -0.169 54.572 54.840 -0.164 0.000 0.900 515 L CB 0.124 42.101 42.059 -0.136 0.000 1.146 515 L HN 0.241 nan 8.230 nan 0.000 0.484 516 S N 0.646 116.235 115.700 -0.184 0.000 2.585 516 S HA 0.340 4.818 4.470 0.012 0.000 0.273 516 S C -0.108 174.431 174.600 -0.103 0.000 1.339 516 S CA -0.457 57.680 58.200 -0.106 0.000 1.028 516 S CB 1.287 64.520 63.200 0.056 0.000 0.906 516 S HN 0.045 nan 8.310 nan 0.000 0.528 517 K N 0.893 121.247 120.400 -0.076 0.000 2.468 517 K HA 0.583 4.911 4.320 0.012 0.000 0.252 517 K C -0.840 175.733 176.600 -0.045 0.000 0.932 517 K CA -0.616 55.575 56.287 -0.160 0.000 0.794 517 K CB 2.171 34.340 32.500 -0.552 0.000 1.241 517 K HN 0.808 nan 8.250 nan 0.000 0.428 518 A N 3.895 126.625 122.820 -0.149 0.000 2.354 518 A HA 0.383 4.711 4.320 0.012 0.000 0.281 518 A C 0.174 177.561 177.584 -0.329 0.000 1.174 518 A CA -0.463 51.236 52.037 -0.562 0.000 0.828 518 A CB -0.127 18.558 19.000 -0.525 0.000 1.099 518 A HN 0.658 nan 8.150 nan 0.000 0.516 519 L N 2.932 123.957 121.223 -0.330 0.000 2.426 519 L HA 0.184 4.532 4.340 0.012 0.000 0.271 519 L C 1.060 177.829 176.870 -0.169 0.000 1.169 519 L CA -0.204 54.534 54.840 -0.169 0.000 0.836 519 L CB 0.406 42.389 42.059 -0.125 0.000 1.112 519 L HN 0.764 nan 8.230 nan 0.000 0.465 520 R N 1.496 121.923 120.500 -0.122 0.000 2.698 520 R HA 0.029 4.377 4.340 0.012 0.000 0.266 520 R C 1.137 177.371 176.300 -0.111 0.000 1.026 520 R CA 0.270 56.303 56.100 -0.112 0.000 1.102 520 R CB 0.385 30.618 30.300 -0.112 0.000 0.978 520 R HN 0.831 nan 8.270 nan 0.000 0.436 521 A N 2.163 124.927 122.820 -0.092 0.000 2.024 521 A HA -0.187 4.141 4.320 0.012 0.000 0.220 521 A C 1.172 178.716 177.584 -0.066 0.000 1.164 521 A CA 1.901 53.892 52.037 -0.076 0.000 0.643 521 A CB -0.279 18.685 19.000 -0.060 0.000 0.806 521 A HN 0.866 nan 8.150 nan 0.000 0.451 522 D N -1.396 118.960 120.400 -0.073 0.000 2.398 522 D HA 0.116 4.763 4.640 0.012 0.000 0.210 522 D C -0.091 176.161 176.300 -0.080 0.000 1.094 522 D CA 0.070 54.033 54.000 -0.062 0.000 0.839 522 D CB 0.137 40.906 40.800 -0.052 0.000 0.963 522 D HN 0.288 nan 8.370 nan 0.000 0.506 523 E N 0.422 120.549 120.200 -0.122 0.000 2.383 523 E HA 0.177 4.534 4.350 0.012 0.000 0.275 523 E C -0.199 176.322 176.600 -0.132 0.000 0.918 523 E CA -0.460 55.831 56.400 -0.183 0.000 0.764 523 E CB 1.557 30.990 29.700 -0.444 0.000 1.252 523 E HN 0.080 nan 8.360 nan 0.000 0.449 524 N N 0.355 119.039 118.700 -0.027 0.000 2.235 524 N HA 0.006 4.753 4.740 0.012 0.000 0.209 524 N C -0.300 175.307 175.510 0.161 0.000 1.122 524 N CA -0.042 53.045 53.050 0.061 0.000 0.845 524 N CB -0.215 38.331 38.487 0.099 0.000 1.004 524 N HN 0.434 nan 8.380 nan 0.000 0.499 525 Y N -3.060 117.272 120.300 0.054 0.000 2.588 525 Y HA 0.579 5.136 4.550 0.012 0.000 0.343 525 Y C -1.512 174.484 175.900 0.159 0.000 1.065 525 Y CA -2.183 55.978 58.100 0.102 0.000 1.038 525 Y CB 0.715 39.209 38.460 0.056 0.000 1.297 525 Y HN -0.061 nan 8.280 nan 0.000 0.467 526 Y N 2.541 122.970 120.300 0.214 0.000 2.331 526 Y HA 0.540 5.098 4.550 0.013 0.000 0.338 526 Y C -0.752 175.388 175.900 0.400 0.000 0.992 526 Y CA -1.071 57.133 58.100 0.174 0.000 1.121 526 Y CB 1.361 39.894 38.460 0.122 0.000 1.184 526 Y HN 0.760 nan 8.280 nan 0.000 0.469 527 K N 5.629 125.850 120.400 -0.299 0.000 2.281 527 K HA 0.692 5.019 4.320 0.012 0.000 0.272 527 K C -0.710 175.599 176.600 -0.485 0.000 1.048 527 K CA -0.267 55.951 56.287 -0.115 0.000 0.898 527 K CB 0.689 33.268 32.500 0.132 0.000 1.128 527 K HN 0.768 nan 8.250 nan 0.000 0.460 534 W N 1.927 123.222 121.300 -0.008 0.000 2.573 534 W HA 0.532 5.198 4.660 0.009 0.000 0.326 534 W C -1.985 174.396 176.519 -0.230 0.000 1.049 534 W CA -2.271 55.030 57.345 -0.074 0.000 1.220 534 W CB 1.749 31.256 29.460 0.078 0.000 1.373 534 W HN 0.506 nan 8.180 nan 0.000 0.507 535 P HA 0.024 nan 4.420 nan 0.000 0.241 535 P C 0.887 178.069 177.300 -0.197 0.000 1.760 535 P CA 0.157 63.167 63.100 -0.150 0.000 1.081 535 P CB 0.063 31.637 31.700 -0.209 0.000 1.975 536 V N 2.462 122.338 119.914 -0.064 0.000 2.380 536 V HA -0.267 3.860 4.120 0.012 0.000 0.251 536 V C 2.370 178.491 176.094 0.045 0.000 1.063 536 V CA 1.914 64.216 62.300 0.002 0.000 1.055 536 V CB -0.787 31.077 31.823 0.070 0.000 0.657 536 V HN 0.393 nan 8.190 nan 0.000 0.455 537 K N -1.458 118.984 120.400 0.070 0.000 2.442 537 K HA -0.141 4.187 4.320 0.012 0.000 0.198 537 K C 1.599 178.144 176.600 -0.091 0.000 1.042 537 K CA 1.082 57.277 56.287 -0.153 0.000 0.958 537 K CB -0.077 32.232 32.500 -0.319 0.000 0.766 537 K HN 0.584 nan 8.250 nan 0.000 0.474 538 W N -0.257 121.153 121.300 0.185 0.000 3.127 538 W HA 0.143 4.813 4.660 0.018 0.000 0.344 538 W C -0.122 176.732 176.519 0.558 0.000 1.151 538 W CA -0.396 57.176 57.345 0.378 0.000 1.765 538 W CB 0.295 29.940 29.460 0.309 0.000 1.085 538 W HN -0.040 nan 8.180 nan 0.000 0.596 539 Y N 0.973 121.431 120.300 0.263 0.000 2.308 539 Y HA 0.419 4.977 4.550 0.013 0.000 0.329 539 Y C 0.925 176.543 175.900 -0.470 0.000 1.111 539 Y CA -1.041 57.065 58.100 0.009 0.000 1.179 539 Y CB 1.049 39.512 38.460 0.005 0.000 1.201 539 Y HN -0.302 nan 8.280 nan 0.000 0.483 540 A N 5.448 127.912 122.820 -0.594 0.000 2.425 540 A HA 0.133 4.461 4.320 0.012 0.000 0.242 540 A C -1.804 175.236 177.584 -0.907 0.000 1.077 540 A CA -1.227 50.075 52.037 -1.226 0.000 0.781 540 A CB 0.027 18.643 19.000 -0.640 0.000 1.020 540 A HN 0.601 nan 8.150 nan 0.000 0.494 541 P HA -0.199 nan 4.420 nan 0.000 0.218 541 P C 1.293 178.277 177.300 -0.526 0.000 1.148 541 P CA 1.602 64.268 63.100 -0.723 0.000 0.822 541 P CB 0.129 31.226 31.700 -1.006 0.000 0.784 542 E N -0.682 119.218 120.200 -0.499 0.000 2.347 542 E HA -0.126 4.231 4.350 0.012 0.000 0.196 542 E C 1.418 177.809 176.600 -0.349 0.000 1.008 542 E CA 1.008 57.242 56.400 -0.278 0.000 0.852 542 E CB -1.445 28.129 29.700 -0.209 0.000 0.783 542 E HN 0.248 nan 8.360 nan 0.000 0.505 543 C N 0.979 119.961 119.300 -0.529 0.000 2.457 543 C HA 0.041 4.509 4.460 0.012 0.000 0.278 543 C C 2.600 177.484 174.990 -0.176 0.000 1.309 543 C CA 0.009 58.573 59.018 -0.757 0.000 1.735 543 C CB -0.623 26.412 27.740 -1.175 0.000 1.992 543 C HN 0.373 nan 8.230 nan 0.000 0.493 544 I N 1.871 122.381 120.570 -0.100 0.000 2.333 544 I HA -0.049 4.128 4.170 0.012 0.000 0.246 544 I C 1.952 177.984 176.117 -0.140 0.000 1.106 544 I CA 1.416 62.771 61.300 0.090 0.000 1.411 544 I CB -1.394 36.609 38.000 0.006 0.000 1.082 544 I HN 0.380 nan 8.210 nan 0.000 0.420 545 N N -0.081 118.404 118.700 -0.358 0.000 2.376 545 N HA -0.086 4.662 4.740 0.012 0.000 0.177 545 N C 1.148 176.071 175.510 -0.978 0.000 1.024 545 N CA 1.085 53.721 53.050 -0.690 0.000 0.893 545 N CB 0.129 38.108 38.487 -0.848 0.000 0.980 545 N HN 0.451 nan 8.380 nan 0.000 0.439 546 Y N -2.149 117.913 120.300 -0.397 0.000 2.666 546 Y HA 0.151 4.708 4.550 0.012 0.000 0.260 546 Y C -0.394 175.349 175.900 -0.262 0.000 1.089 546 Y CA -0.584 57.287 58.100 -0.382 0.000 1.246 546 Y CB 0.535 38.821 38.460 -0.290 0.000 1.353 546 Y HN -0.202 nan 8.280 nan 0.000 0.558 547 Y N -0.336 119.994 120.300 0.050 0.000 4.177 547 Y HA -0.278 4.280 4.550 0.014 0.000 0.227 547 Y C -0.146 175.753 175.900 -0.001 0.000 1.154 547 Y CA -0.364 57.834 58.100 0.162 0.000 1.887 547 Y CB -2.422 36.233 38.460 0.324 0.000 1.594 547 Y HN 0.124 nan 8.280 nan 0.000 0.668 548 K N 0.367 120.670 120.400 -0.162 0.000 2.240 548 K HA 0.607 4.934 4.320 0.012 0.000 0.271 548 K C -0.617 175.746 176.600 -0.395 0.000 1.018 548 K CA -0.519 55.683 56.287 -0.142 0.000 0.874 548 K CB 0.838 33.157 32.500 -0.301 0.000 1.098 548 K HN -0.023 nan 8.250 nan 0.000 0.458 549 F N 1.281 121.292 119.950 0.101 0.000 2.467 549 F HA 0.332 4.868 4.527 0.014 0.000 0.336 549 F C 0.582 176.471 175.800 0.147 0.000 1.123 549 F CA -0.508 57.523 58.000 0.051 0.000 0.964 549 F CB 1.919 40.954 39.000 0.059 0.000 1.136 549 F HN 0.493 nan 8.300 nan 0.000 0.447 550 S N 0.178 116.019 115.700 0.235 0.000 2.720 550 S HA 0.402 4.879 4.470 0.012 0.000 0.287 550 S C 0.345 175.068 174.600 0.205 0.000 1.168 550 S CA -0.653 57.676 58.200 0.214 0.000 0.832 550 S CB 1.401 64.697 63.200 0.160 0.000 1.166 550 S HN 0.348 nan 8.310 nan 0.000 0.493 551 S N 0.940 116.759 115.700 0.198 0.000 2.400 551 S HA -0.077 4.401 4.470 0.012 0.000 0.232 551 S C 1.686 176.392 174.600 0.175 0.000 1.025 551 S CA 1.053 59.407 58.200 0.257 0.000 0.993 551 S CB -0.374 62.985 63.200 0.265 0.000 0.808 551 S HN 0.566 nan 8.310 nan 0.000 0.478 552 K N 1.730 122.184 120.400 0.090 0.000 2.097 552 K HA 0.001 4.329 4.320 0.012 0.000 0.205 552 K C 2.502 179.156 176.600 0.090 0.000 1.050 552 K CA 1.432 57.737 56.287 0.030 0.000 0.938 552 K CB -0.896 31.618 32.500 0.023 0.000 0.718 552 K HN 0.572 nan 8.250 nan 0.000 0.442 553 S N 1.246 117.006 115.700 0.100 0.000 2.383 553 S HA -0.121 4.356 4.470 0.012 0.000 0.227 553 S C 1.527 176.284 174.600 0.262 0.000 1.026 553 S CA 1.084 59.352 58.200 0.112 0.000 0.981 553 S CB -0.199 62.958 63.200 -0.071 0.000 0.818 553 S HN 0.125 nan 8.310 nan 0.000 0.472 554 D N 1.618 122.200 120.400 0.304 0.000 2.144 554 D HA -0.030 4.618 4.640 0.012 0.000 0.199 554 D C 2.061 178.654 176.300 0.489 0.000 0.984 554 D CA 0.833 55.100 54.000 0.444 0.000 0.834 554 D CB -0.516 40.611 40.800 0.544 0.000 0.955 554 D HN 0.313 nan 8.370 nan 0.000 0.465 555 V N 0.815 120.800 119.914 0.119 0.000 2.332 555 V HA -0.212 3.915 4.120 0.012 0.000 0.248 555 V C 2.172 178.406 176.094 0.233 0.000 1.055 555 V CA 1.317 63.515 62.300 -0.170 0.000 1.038 555 V CB -0.431 31.105 31.823 -0.479 0.000 0.651 555 V HN 0.401 nan 8.190 nan 0.000 0.450 556 W N 1.180 122.575 121.300 0.158 0.000 2.335 556 W HA -0.214 4.453 4.660 0.011 0.000 0.311 556 W C 2.566 179.340 176.519 0.426 0.000 1.213 556 W CA 2.227 59.748 57.345 0.293 0.000 1.274 556 W CB -0.637 28.957 29.460 0.225 0.000 1.148 556 W HN 0.354 nan 8.180 nan 0.000 0.498 557 S N 0.788 116.937 115.700 0.749 0.000 2.370 557 S HA -0.256 4.222 4.470 0.012 0.000 0.226 557 S C 1.592 176.557 174.600 0.608 0.000 1.033 557 S CA 1.649 60.288 58.200 0.732 0.000 1.011 557 S CB -1.228 62.363 63.200 0.651 0.000 0.852 557 S HN 0.315 nan 8.310 nan 0.000 0.457 558 F N 2.758 122.942 119.950 0.390 0.000 2.161 558 F HA -0.080 4.454 4.527 0.011 0.000 0.300 558 F C 2.256 178.172 175.800 0.193 0.000 1.089 558 F CA 1.192 59.375 58.000 0.305 0.000 1.282 558 F CB -0.962 38.272 39.000 0.389 0.000 1.010 558 F HN 0.218 nan 8.300 nan 0.000 0.485 559 G N -0.157 108.675 108.800 0.054 0.000 2.418 559 G HA2 -0.218 3.750 3.960 0.012 0.000 0.217 559 G HA3 -0.218 3.750 3.960 0.012 0.000 0.217 559 G C 1.739 176.693 174.900 0.089 0.000 1.158 559 G CA 1.237 46.136 45.100 -0.334 0.000 0.771 559 G HN 0.342 nan 8.290 nan 0.000 0.545 560 V N 0.955 121.164 119.914 0.492 0.000 2.295 560 V HA -0.156 3.972 4.120 0.012 0.000 0.246 560 V C 2.688 179.010 176.094 0.380 0.000 1.049 560 V CA 1.664 64.230 62.300 0.443 0.000 1.024 560 V CB -0.603 31.321 31.823 0.169 0.000 0.648 560 V HN 0.395 nan 8.190 nan 0.000 0.447 561 L N -0.874 120.546 121.223 0.328 0.000 2.042 561 L HA -0.253 4.095 4.340 0.012 0.000 0.210 561 L C 2.514 179.396 176.870 0.021 0.000 1.076 561 L CA 1.952 56.917 54.840 0.208 0.000 0.749 561 L CB -0.195 41.931 42.059 0.113 0.000 0.893 561 L HN 0.272 nan 8.230 nan 0.000 0.432 562 M N -1.789 117.704 119.600 -0.177 0.000 2.080 562 M HA -0.294 4.194 4.480 0.012 0.000 0.260 562 M C 2.142 178.542 176.300 0.166 0.000 1.068 562 M CA 2.362 57.598 55.300 -0.108 0.000 1.109 562 M CB -0.818 31.640 32.600 -0.236 0.000 1.342 562 M HN 0.511 nan 8.290 nan 0.000 0.405 563 W N 1.865 123.206 121.300 0.068 0.000 2.318 563 W HA -0.235 4.432 4.660 0.010 0.000 0.313 563 W C 2.097 178.678 176.519 0.104 0.000 1.221 563 W CA 2.002 59.437 57.345 0.150 0.000 1.266 563 W CB -0.209 29.399 29.460 0.246 0.000 1.150 563 W HN 0.229 nan 8.180 nan 0.000 0.496 564 E N -0.251 120.172 120.200 0.373 0.000 2.085 564 E HA -0.247 4.111 4.350 0.012 0.000 0.194 564 E C 2.296 178.836 176.600 -0.100 0.000 0.994 564 E CA 1.393 57.910 56.400 0.194 0.000 0.801 564 E CB -0.583 29.317 29.700 0.332 0.000 0.743 564 E HN 0.371 nan 8.360 nan 0.000 0.453 565 A N 0.635 123.365 122.820 -0.151 0.000 1.873 565 A HA -0.132 4.195 4.320 0.012 0.000 0.215 565 A C 1.800 179.011 177.584 -0.622 0.000 1.186 565 A CA 1.056 52.865 52.037 -0.380 0.000 0.616 565 A CB -0.644 18.083 19.000 -0.456 0.000 0.823 565 A HN 0.175 nan 8.150 nan 0.000 0.442 566 F N 0.599 120.320 119.950 -0.381 0.000 2.604 566 F HA 0.017 4.552 4.527 0.014 0.000 0.298 566 F C 1.875 177.416 175.800 -0.432 0.000 1.131 566 F CA 1.085 58.837 58.000 -0.413 0.000 1.457 566 F CB 0.081 38.913 39.000 -0.279 0.000 1.095 566 F HN 0.057 nan 8.300 nan 0.000 0.574 567 S N -1.307 114.142 115.700 -0.419 0.000 2.660 567 S HA 0.058 4.535 4.470 0.012 0.000 0.227 567 S C -0.394 174.166 174.600 -0.066 0.000 0.948 567 S CA -0.345 57.626 58.200 -0.382 0.000 0.948 567 S CB -1.017 61.586 63.200 -0.996 0.000 0.779 567 S HN 0.404 nan 8.310 nan 0.000 0.487 568 Y N 0.903 121.090 120.300 -0.187 0.000 3.108 568 Y HA -0.288 4.269 4.550 0.012 0.000 0.208 568 Y C 1.323 177.176 175.900 -0.079 0.000 1.245 568 Y CA 0.585 58.609 58.100 -0.126 0.000 1.171 568 Y CB -2.121 36.274 38.460 -0.108 0.000 1.331 568 Y HN 0.490 nan 8.280 nan 0.000 0.534 569 G N -2.494 106.302 108.800 -0.007 0.000 2.143 569 G HA2 -0.082 3.885 3.960 0.012 0.000 0.249 569 G HA3 -0.082 3.885 3.960 0.012 0.000 0.249 569 G C 0.114 175.083 174.900 0.114 0.000 0.981 569 G CA 0.511 45.647 45.100 0.061 0.000 0.665 569 G HN 1.231 nan 8.290 nan 0.000 0.528 570 Q N 0.104 119.964 119.800 0.099 0.000 2.392 570 Q HA 0.612 4.959 4.340 0.012 0.000 0.262 570 Q C 0.612 176.811 176.000 0.331 0.000 1.003 570 Q CA 0.669 56.579 55.803 0.179 0.000 0.888 570 Q CB 0.297 29.125 28.738 0.150 0.000 1.260 570 Q HN 0.951 nan 8.270 nan 0.000 0.435 571 K N 2.897 123.474 120.400 0.296 0.000 2.326 571 K HA 0.380 4.708 4.320 0.012 0.000 0.275 571 K C -2.178 174.557 176.600 0.226 0.000 1.018 571 K CA -0.698 55.765 56.287 0.294 0.000 0.962 571 K CB 0.952 33.585 32.500 0.222 0.000 0.953 571 K HN 0.888 nan 8.250 nan 0.000 0.475 572 P HA 0.189 nan 4.420 nan 0.000 0.276 572 P C -0.735 176.310 177.300 -0.424 0.000 1.244 572 P CA -0.424 62.314 63.100 -0.605 0.000 0.801 572 P CB 0.051 31.273 31.700 -0.797 0.000 1.006 573 Y N -2.552 117.418 120.300 -0.550 0.000 3.037 573 Y HA -0.251 4.306 4.550 0.011 0.000 0.204 573 Y C 1.175 176.970 175.900 -0.175 0.000 1.275 573 Y CA 0.309 58.203 58.100 -0.342 0.000 1.066 573 Y CB -1.957 36.309 38.460 -0.324 0.000 1.305 573 Y HN 0.404 nan 8.280 nan 0.000 0.499 574 R N 1.322 121.800 120.500 -0.036 0.000 2.583 574 R HA 0.256 4.604 4.340 0.012 0.000 0.274 574 R C 1.466 177.786 176.300 0.034 0.000 0.998 574 R CA 1.367 57.486 56.100 0.031 0.000 1.081 574 R CB -0.030 30.305 30.300 0.059 0.000 0.940 574 R HN 0.866 nan 8.270 nan 0.000 0.413 575 G N 3.289 112.112 108.800 0.039 0.000 2.184 575 G HA2 -0.312 3.656 3.960 0.012 0.000 0.264 575 G HA3 -0.312 3.656 3.960 0.012 0.000 0.264 575 G C 0.014 174.927 174.900 0.022 0.000 0.975 575 G CA 0.600 45.719 45.100 0.031 0.000 0.642 575 G HN 0.529 nan 8.290 nan 0.000 0.536 576 M N 0.189 119.803 119.600 0.023 0.000 2.404 576 M HA 0.436 4.923 4.480 0.012 0.000 0.338 576 M C 0.472 176.766 176.300 -0.010 0.000 1.150 576 M CA -0.632 54.670 55.300 0.003 0.000 1.016 576 M CB 1.751 34.352 32.600 0.002 0.000 1.672 576 M HN -0.027 nan 8.290 nan 0.000 0.448 577 K N 0.842 121.229 120.400 -0.021 0.000 2.202 577 K HA 0.215 4.542 4.320 0.012 0.000 0.264 577 K C 1.217 177.782 176.600 -0.058 0.000 1.010 577 K CA -0.034 56.239 56.287 -0.024 0.000 0.940 577 K CB 0.916 33.404 32.500 -0.020 0.000 0.983 577 K HN 0.944 nan 8.250 nan 0.000 0.475 578 G N 1.078 109.849 108.800 -0.048 0.000 2.513 578 G HA2 -0.353 3.615 3.960 0.012 0.000 0.219 578 G HA3 -0.353 3.615 3.960 0.012 0.000 0.219 578 G C 1.524 176.372 174.900 -0.088 0.000 1.160 578 G CA 1.641 46.697 45.100 -0.073 0.000 0.767 578 G HN 0.692 nan 8.290 nan 0.000 0.571 579 S N 0.517 116.184 115.700 -0.056 0.000 2.399 579 S HA -0.078 4.399 4.470 0.012 0.000 0.231 579 S C 1.979 176.537 174.600 -0.070 0.000 1.022 579 S CA 1.707 59.875 58.200 -0.054 0.000 0.983 579 S CB -0.311 62.868 63.200 -0.035 0.000 0.803 579 S HN 0.626 nan 8.310 nan 0.000 0.480 580 E N 0.758 120.913 120.200 -0.074 0.000 2.152 580 E HA -0.001 4.357 4.350 0.012 0.000 0.192 580 E C 2.064 178.590 176.600 -0.122 0.000 0.983 580 E CA 0.912 57.266 56.400 -0.076 0.000 0.818 580 E CB -0.250 29.417 29.700 -0.054 0.000 0.758 580 E HN 0.399 nan 8.360 nan 0.000 0.467 581 V N 1.147 120.939 119.914 -0.203 0.000 2.307 581 V HA -0.241 3.886 4.120 0.012 0.000 0.245 581 V C 2.265 178.191 176.094 -0.279 0.000 1.045 581 V CA 2.106 64.178 62.300 -0.380 0.000 1.024 581 V CB -0.638 30.791 31.823 -0.657 0.000 0.651 581 V HN 0.325 nan 8.190 nan 0.000 0.449 582 T N 0.487 114.925 114.554 -0.194 0.000 2.720 582 T HA -0.187 4.170 4.350 0.012 0.000 0.268 582 T C 2.057 176.709 174.700 -0.080 0.000 1.037 582 T CA 1.671 63.694 62.100 -0.129 0.000 1.144 582 T CB -0.440 68.373 68.868 -0.093 0.000 0.864 582 T HN 0.571 nan 8.240 nan 0.000 0.444 583 A N 1.527 124.303 122.820 -0.073 0.000 1.902 583 A HA -0.065 4.263 4.320 0.012 0.000 0.217 583 A C 2.315 179.876 177.584 -0.038 0.000 1.181 583 A CA 1.849 53.858 52.037 -0.048 0.000 0.623 583 A CB -0.738 18.235 19.000 -0.045 0.000 0.818 583 A HN 0.544 nan 8.150 nan 0.000 0.443 584 M N -0.467 119.101 119.600 -0.053 0.000 2.086 584 M HA -0.126 4.361 4.480 0.012 0.000 0.261 584 M C 1.901 178.201 176.300 0.000 0.000 1.067 584 M CA 1.811 57.094 55.300 -0.029 0.000 1.116 584 M CB -0.301 32.277 32.600 -0.036 0.000 1.348 584 M HN 0.401 nan 8.290 nan 0.000 0.407 585 L N -0.083 121.139 121.223 -0.001 0.000 2.083 585 L HA -0.203 4.144 4.340 0.012 0.000 0.209 585 L C 2.492 179.445 176.870 0.139 0.000 1.083 585 L CA 1.659 56.554 54.840 0.091 0.000 0.752 585 L CB -0.828 41.282 42.059 0.086 0.000 0.899 585 L HN 0.478 nan 8.230 nan 0.000 0.433 586 E N 0.819 121.068 120.200 0.082 0.000 2.110 586 E HA -0.231 4.127 4.350 0.012 0.000 0.193 586 E C 1.764 178.330 176.600 -0.055 0.000 0.988 586 E CA 1.100 57.526 56.400 0.043 0.000 0.804 586 E CB 0.158 29.869 29.700 0.018 0.000 0.745 586 E HN 0.358 nan 8.360 nan 0.000 0.458 587 K N -0.840 119.545 120.400 -0.024 0.000 2.525 587 K HA 0.034 4.362 4.320 0.012 0.000 0.192 587 K C 0.911 177.501 176.600 -0.018 0.000 1.029 587 K CA 0.442 56.711 56.287 -0.031 0.000 1.029 587 K CB 0.260 32.749 32.500 -0.018 0.000 0.814 587 K HN 0.345 nan 8.250 nan 0.000 0.503 588 G N 1.594 110.397 108.800 0.005 0.000 2.159 588 G HA2 -0.292 3.676 3.960 0.012 0.000 0.256 588 G HA3 -0.292 3.676 3.960 0.012 0.000 0.256 588 G C -0.390 174.546 174.900 0.059 0.000 0.977 588 G CA 0.062 45.184 45.100 0.037 0.000 0.652 588 G HN 0.417 nan 8.290 nan 0.000 0.531 589 E N 0.249 120.479 120.200 0.049 0.000 2.313 589 E HA 0.708 5.065 4.350 0.012 0.000 0.272 589 E C 0.492 177.116 176.600 0.040 0.000 1.038 589 E CA -0.475 55.952 56.400 0.045 0.000 0.863 589 E CB 0.782 30.499 29.700 0.028 0.000 1.060 589 E HN 0.198 nan 8.360 nan 0.000 0.402 590 R N 1.516 122.034 120.500 0.031 0.000 2.774 590 R HA 0.365 4.713 4.340 0.012 0.000 0.272 590 R C -0.392 175.878 176.300 -0.049 0.000 1.000 590 R CA -0.942 55.128 56.100 -0.050 0.000 0.906 590 R CB 1.086 31.433 30.300 0.080 0.000 1.227 590 R HN 0.553 nan 8.270 nan 0.000 0.468 591 M N 0.969 120.402 119.600 -0.278 0.000 2.252 591 M HA 0.108 4.595 4.480 0.012 0.000 0.329 591 M C 1.252 177.664 176.300 0.186 0.000 1.101 591 M CA 0.609 55.763 55.300 -0.243 0.000 1.117 591 M CB 0.340 32.445 32.600 -0.825 0.000 1.563 591 M HN 0.713 nan 8.290 nan 0.000 0.445 592 G N 0.916 109.806 108.800 0.151 0.000 2.616 592 G HA2 0.190 4.158 3.960 0.012 0.000 0.268 592 G HA3 0.190 4.158 3.960 0.012 0.000 0.268 592 G C -0.810 174.061 174.900 -0.049 0.000 1.213 592 G CA -0.684 44.469 45.100 0.088 0.000 0.926 592 G HN 0.886 nan 8.290 nan 0.000 0.523 593 C N 1.628 120.522 119.300 -0.678 0.000 2.627 593 C HA 0.415 4.883 4.460 0.012 0.000 0.404 593 C C -1.625 173.192 174.990 -0.289 0.000 1.340 593 C CA -1.661 56.829 59.018 -0.880 0.000 1.758 593 C CB -0.539 26.563 27.740 -1.064 0.000 2.501 593 C HN 0.509 nan 8.230 nan 0.000 0.588 594 P HA 0.213 nan 4.420 nan 0.000 0.267 594 P C -0.530 176.697 177.300 -0.121 0.000 1.200 594 P CA 0.302 63.285 63.100 -0.194 0.000 0.772 594 P CB 0.416 31.919 31.700 -0.328 0.000 0.855 595 A N 2.821 125.599 122.820 -0.069 0.000 2.566 595 A HA 0.363 4.690 4.320 0.012 0.000 0.245 595 A C 1.608 179.194 177.584 0.002 0.000 1.056 595 A CA 0.764 52.780 52.037 -0.035 0.000 0.757 595 A CB -1.448 17.538 19.000 -0.023 0.000 0.979 595 A HN 0.927 nan 8.150 nan 0.000 0.508 596 G N 0.702 109.500 108.800 -0.003 0.000 2.184 596 G HA2 -0.282 3.686 3.960 0.012 0.000 0.264 596 G HA3 -0.282 3.686 3.960 0.012 0.000 0.264 596 G C 0.695 175.618 174.900 0.038 0.000 0.975 596 G CA 0.558 45.679 45.100 0.035 0.000 0.642 596 G HN 1.873 nan 8.290 nan 0.000 0.536 597 C N 2.434 121.715 119.300 -0.032 0.000 2.585 597 C HA 0.602 5.069 4.460 0.012 0.000 0.406 597 C C -1.143 173.739 174.990 -0.179 0.000 1.312 597 C CA -1.807 57.126 59.018 -0.141 0.000 1.924 597 C CB -0.019 27.573 27.740 -0.247 0.000 2.578 597 C HN 0.392 nan 8.230 nan 0.000 0.580 598 P HA 0.103 nan 4.420 nan 0.000 0.264 598 P C 0.558 177.736 177.300 -0.203 0.000 1.183 598 P CA 0.263 63.282 63.100 -0.135 0.000 0.763 598 P CB 0.411 32.079 31.700 -0.053 0.000 0.807 599 R N 4.418 124.843 120.500 -0.125 0.000 2.117 599 R HA -0.231 4.116 4.340 0.012 0.000 0.243 599 R C 2.252 178.450 176.300 -0.170 0.000 1.143 599 R CA 2.625 58.673 56.100 -0.088 0.000 0.968 599 R CB -1.407 28.866 30.300 -0.045 0.000 0.863 599 R HN 0.560 nan 8.270 nan 0.000 0.444 600 E N 0.244 120.247 120.200 -0.329 0.000 2.085 600 E HA -0.171 4.187 4.350 0.012 0.000 0.194 600 E C 1.917 178.223 176.600 -0.489 0.000 0.994 600 E CA 1.852 57.948 56.400 -0.507 0.000 0.801 600 E CB -0.534 28.539 29.700 -1.046 0.000 0.743 600 E HN 0.348 nan 8.360 nan 0.000 0.453 601 M N -1.037 118.252 119.600 -0.519 0.000 2.200 601 M HA 0.044 4.532 4.480 0.012 0.000 0.265 601 M C 2.364 178.449 176.300 -0.359 0.000 1.066 601 M CA 1.045 56.065 55.300 -0.467 0.000 1.127 601 M CB -0.709 31.445 32.600 -0.742 0.000 1.379 601 M HN 0.542 nan 8.290 nan 0.000 0.420 602 Y N 2.128 122.187 120.300 -0.403 0.000 2.242 602 Y HA -0.207 4.350 4.550 0.012 0.000 0.291 602 Y C 1.783 177.523 175.900 -0.267 0.000 1.137 602 Y CA 1.535 59.462 58.100 -0.289 0.000 1.181 602 Y CB -0.352 37.997 38.460 -0.184 0.000 0.989 602 Y HN 0.246 nan 8.280 nan 0.000 0.527 603 D N -0.026 120.175 120.400 -0.332 0.000 2.144 603 D HA -0.171 4.476 4.640 0.012 0.000 0.199 603 D C 2.177 178.247 176.300 -0.383 0.000 0.984 603 D CA 1.239 55.023 54.000 -0.360 0.000 0.834 603 D CB -0.513 40.151 40.800 -0.227 0.000 0.955 603 D HN 0.394 nan 8.370 nan 0.000 0.465 604 L N 0.320 121.334 121.223 -0.348 0.000 2.046 604 L HA -0.089 4.259 4.340 0.012 0.000 0.208 604 L C 2.195 178.793 176.870 -0.455 0.000 1.077 604 L CA 1.425 56.082 54.840 -0.306 0.000 0.747 604 L CB -0.447 41.491 42.059 -0.202 0.000 0.896 604 L HN -0.031 nan 8.230 nan 0.000 0.432 605 M N -0.688 118.537 119.600 -0.626 0.000 2.080 605 M HA -0.245 4.243 4.480 0.012 0.000 0.260 605 M C 2.021 177.472 176.300 -1.414 0.000 1.068 605 M CA 1.859 56.480 55.300 -1.131 0.000 1.109 605 M CB -0.723 31.167 32.600 -1.182 0.000 1.342 605 M HN 0.331 nan 8.290 nan 0.000 0.405 606 N N 0.677 118.804 118.700 -0.955 0.000 2.149 606 N HA -0.145 4.602 4.740 0.012 0.000 0.188 606 N C 1.680 176.974 175.510 -0.359 0.000 1.019 606 N CA 1.217 53.946 53.050 -0.535 0.000 0.857 606 N CB -0.338 37.898 38.487 -0.419 0.000 0.997 606 N HN 0.211 nan 8.380 nan 0.000 0.426 607 L N 1.056 122.064 121.223 -0.359 0.000 2.046 607 L HA -0.103 4.244 4.340 0.012 0.000 0.208 607 L C 2.310 179.042 176.870 -0.231 0.000 1.077 607 L CA 1.473 56.177 54.840 -0.227 0.000 0.747 607 L CB -0.783 41.161 42.059 -0.192 0.000 0.896 607 L HN 0.145 nan 8.230 nan 0.000 0.432 608 C N -1.227 117.846 119.300 -0.380 0.000 2.435 608 C HA -0.132 4.336 4.460 0.012 0.000 0.279 608 C C 1.578 176.374 174.990 -0.323 0.000 1.321 608 C CA -0.098 58.723 59.018 -0.327 0.000 1.752 608 C CB -1.297 26.190 27.740 -0.422 0.000 1.959 608 C HN 0.682 nan 8.230 nan 0.000 0.500 609 W N 1.535 122.509 121.300 -0.544 0.000 3.430 609 W HA 0.231 4.898 4.660 0.011 0.000 0.383 609 W C 0.361 176.697 176.519 -0.305 0.000 1.129 609 W CA -0.470 56.265 57.345 -1.016 0.000 1.805 609 W CB -1.924 26.883 29.460 -1.087 0.000 0.966 609 W HN 0.186 nan 8.180 nan 0.000 0.797 610 T N 1.147 115.784 114.554 0.138 0.000 2.799 610 T HA -0.098 4.259 4.350 0.012 0.000 0.296 610 T C 0.981 175.958 174.700 0.461 0.000 0.947 610 T CA 0.071 62.320 62.100 0.247 0.000 1.141 610 T CB 0.900 69.844 68.868 0.127 0.000 0.891 610 T HN 0.174 nan 8.240 nan 0.000 0.533 611 Y N 2.919 123.421 120.300 0.337 0.000 2.181 611 Y HA -0.113 4.444 4.550 0.013 0.000 0.288 611 Y C 1.504 177.490 175.900 0.144 0.000 1.146 611 Y CA 1.186 59.452 58.100 0.277 0.000 1.164 611 Y CB 0.274 38.836 38.460 0.170 0.000 0.982 611 Y HN 0.554 nan 8.280 nan 0.000 0.515 612 D N 0.266 120.851 120.400 0.310 0.000 2.343 612 D HA -0.002 4.645 4.640 0.012 0.000 0.255 612 D C 1.181 177.536 176.300 0.092 0.000 1.187 612 D CA 0.108 54.212 54.000 0.173 0.000 0.875 612 D CB 1.702 42.585 40.800 0.140 0.000 1.136 612 D HN 0.152 nan 8.370 nan 0.000 0.469 613 V N 4.316 124.247 119.914 0.028 0.000 2.343 613 V HA -0.250 3.877 4.120 0.012 0.000 0.247 613 V C 2.744 178.844 176.094 0.009 0.000 1.051 613 V CA 2.653 64.953 62.300 0.001 0.000 1.036 613 V CB -0.831 30.958 31.823 -0.057 0.000 0.654 613 V HN 0.780 nan 8.190 nan 0.000 0.451 614 E N 0.401 120.604 120.200 0.006 0.000 2.072 614 E HA -0.255 4.103 4.350 0.012 0.000 0.191 614 E C 1.808 178.416 176.600 0.013 0.000 0.985 614 E CA 1.604 58.007 56.400 0.005 0.000 0.801 614 E CB -0.680 29.020 29.700 0.000 0.000 0.750 614 E HN 0.714 nan 8.360 nan 0.000 0.452 615 N N -0.279 118.437 118.700 0.026 0.000 2.446 615 N HA -0.010 4.737 4.740 0.012 0.000 0.179 615 N C 0.917 176.441 175.510 0.022 0.000 1.054 615 N CA 0.176 53.241 53.050 0.025 0.000 0.905 615 N CB -0.001 38.508 38.487 0.036 0.000 0.973 615 N HN 0.389 nan 8.380 nan 0.000 0.448 616 R N 2.311 122.831 120.500 0.034 0.000 2.590 616 R HA 0.098 4.446 4.340 0.012 0.000 0.274 616 R C -2.293 173.995 176.300 -0.020 0.000 1.061 616 R CA -1.085 55.030 56.100 0.024 0.000 1.081 616 R CB 0.474 30.814 30.300 0.066 0.000 0.984 616 R HN -0.022 nan 8.270 nan 0.000 0.448 617 P HA 0.066 nan 4.420 nan 0.000 0.272 617 P C -0.367 176.854 177.300 -0.131 0.000 1.223 617 P CA -0.155 62.898 63.100 -0.078 0.000 0.784 617 P CB 0.875 32.520 31.700 -0.091 0.000 0.923 618 G N 0.468 109.206 108.800 -0.104 0.000 2.543 618 G HA2 0.251 4.219 3.960 0.012 0.000 0.290 618 G HA3 0.251 4.219 3.960 0.012 0.000 0.290 618 G C 0.301 175.093 174.900 -0.179 0.000 1.310 618 G CA -0.661 44.355 45.100 -0.140 0.000 1.025 618 G HN 0.337 nan 8.290 nan 0.000 0.502 619 F N 0.332 120.268 119.950 -0.024 0.000 2.325 619 F HA 0.038 4.573 4.527 0.013 0.000 0.299 619 F C 2.918 178.688 175.800 -0.051 0.000 1.090 619 F CA 1.017 58.972 58.000 -0.075 0.000 1.392 619 F CB 0.107 39.047 39.000 -0.100 0.000 1.053 619 F HN 0.397 nan 8.300 nan 0.000 0.521 620 A N 0.309 123.216 122.820 0.144 0.000 1.883 620 A HA -0.186 4.141 4.320 0.012 0.000 0.217 620 A C 2.405 180.026 177.584 0.062 0.000 1.186 620 A CA 1.950 54.044 52.037 0.094 0.000 0.624 620 A CB -1.231 17.814 19.000 0.074 0.000 0.822 620 A HN 0.315 nan 8.150 nan 0.000 0.444 621 A N -0.810 122.028 122.820 0.030 0.000 1.898 621 A HA 0.066 4.393 4.320 0.012 0.000 0.216 621 A C 2.235 179.824 177.584 0.008 0.000 1.181 621 A CA 1.638 53.681 52.037 0.010 0.000 0.620 621 A CB -0.860 18.132 19.000 -0.013 0.000 0.819 621 A HN 0.373 nan 8.150 nan 0.000 0.442 622 V N 0.357 120.268 119.914 -0.005 0.000 2.295 622 V HA -0.230 3.898 4.120 0.012 0.000 0.246 622 V C 2.681 178.816 176.094 0.068 0.000 1.049 622 V CA 2.203 64.509 62.300 0.010 0.000 1.024 622 V CB -0.624 31.165 31.823 -0.056 0.000 0.648 622 V HN 0.686 nan 8.190 nan 0.000 0.447 623 E N 0.136 120.387 120.200 0.085 0.000 2.110 623 E HA -0.232 4.125 4.350 0.012 0.000 0.193 623 E C 2.163 178.829 176.600 0.111 0.000 0.988 623 E CA 1.432 57.906 56.400 0.123 0.000 0.804 623 E CB -0.164 29.595 29.700 0.098 0.000 0.745 623 E HN 0.469 nan 8.360 nan 0.000 0.458 624 L N 1.039 122.302 121.223 0.066 0.000 2.056 624 L HA -0.130 4.217 4.340 0.012 0.000 0.207 624 L C 2.812 179.680 176.870 -0.002 0.000 1.078 624 L CA 1.966 56.826 54.840 0.033 0.000 0.749 624 L CB -0.859 41.223 42.059 0.039 0.000 0.901 624 L HN -0.050 nan 8.230 nan 0.000 0.433 625 R N -0.515 119.991 120.500 0.011 0.000 2.083 625 R HA -0.135 4.212 4.340 0.012 0.000 0.237 625 R C 2.346 178.653 176.300 0.012 0.000 1.137 625 R CA 2.015 58.118 56.100 0.006 0.000 0.951 625 R CB -1.325 28.973 30.300 -0.004 0.000 0.851 625 R HN 0.642 nan 8.270 nan 0.000 0.434 626 L N 0.011 121.250 121.223 0.027 0.000 2.109 626 L HA 0.055 4.403 4.340 0.012 0.000 0.207 626 L C 3.117 179.850 176.870 -0.229 0.000 1.086 626 L CA 1.946 56.806 54.840 0.032 0.000 0.760 626 L CB -0.519 41.645 42.059 0.175 0.000 0.910 626 L HN 0.327 nan 8.230 nan 0.000 0.437 627 R N 0.148 120.389 120.500 -0.432 0.000 2.070 627 R HA -0.178 4.170 4.340 0.012 0.000 0.233 627 R C 2.047 177.871 176.300 -0.794 0.000 1.137 627 R CA 1.839 57.409 56.100 -0.882 0.000 0.945 627 R CB -0.140 29.872 30.300 -0.480 0.000 0.845 627 R HN 0.385 nan 8.270 nan 0.000 0.430 628 N N -0.071 118.412 118.700 -0.361 0.000 2.120 628 N HA -0.202 4.546 4.740 0.012 0.000 0.188 628 N C 1.543 177.021 175.510 -0.053 0.000 1.024 628 N CA 1.151 54.106 53.050 -0.159 0.000 0.852 628 N CB -0.576 37.908 38.487 -0.005 0.000 1.003 628 N HN 0.292 nan 8.380 nan 0.000 0.424 629 Y N 0.526 120.755 120.300 -0.119 0.000 2.242 629 Y HA -0.221 4.336 4.550 0.012 0.000 0.291 629 Y C 2.354 178.247 175.900 -0.012 0.000 1.137 629 Y CA 1.153 59.226 58.100 -0.045 0.000 1.181 629 Y CB -0.642 37.803 38.460 -0.025 0.000 0.989 629 Y HN 0.074 nan 8.280 nan 0.000 0.527 630 Y N -0.484 119.667 120.300 -0.248 0.000 2.181 630 Y HA -0.307 4.251 4.550 0.013 0.000 0.288 630 Y C 1.969 177.794 175.900 -0.124 0.000 1.146 630 Y CA 1.829 59.781 58.100 -0.247 0.000 1.164 630 Y CB -1.011 37.290 38.460 -0.265 0.000 0.982 630 Y HN 0.152 nan 8.280 nan 0.000 0.515 631 Y N 0.603 120.757 120.300 -0.242 0.000 2.165 631 Y HA -0.235 4.322 4.550 0.013 0.000 0.286 631 Y C 2.343 178.093 175.900 -0.251 0.000 1.155 631 Y CA 1.171 59.119 58.100 -0.255 0.000 1.164 631 Y CB -1.236 37.163 38.460 -0.102 0.000 0.978 631 Y HN 0.193 nan 8.280 nan 0.000 0.513 632 D N -0.501 119.841 120.400 -0.097 0.000 2.123 632 D HA -0.138 4.509 4.640 0.012 0.000 0.196 632 D C 2.389 178.540 176.300 -0.249 0.000 0.992 632 D CA 1.302 55.207 54.000 -0.157 0.000 0.833 632 D CB -0.424 40.266 40.800 -0.184 0.000 0.954 632 D HN 0.183 nan 8.370 nan 0.000 0.455 633 V N 0.419 120.089 119.914 -0.407 0.000 2.453 633 V HA -0.147 3.980 4.120 0.012 0.000 0.247 633 V C 2.580 178.502 176.094 -0.288 0.000 1.048 633 V CA 0.708 62.799 62.300 -0.349 0.000 1.049 633 V CB -0.180 31.420 31.823 -0.373 0.000 0.672 633 V HN 0.048 nan 8.190 nan 0.000 0.457 634 V N 0.729 120.417 119.914 -0.378 0.000 2.295 634 V HA -0.275 3.853 4.120 0.012 0.000 0.246 634 V C 2.447 178.377 176.094 -0.273 0.000 1.049 634 V CA 2.410 64.479 62.300 -0.386 0.000 1.024 634 V CB -0.873 30.699 31.823 -0.418 0.000 0.648 634 V HN 0.607 nan 8.190 nan 0.000 0.447 635 N N 0.468 119.115 118.700 -0.089 0.000 2.036 635 N HA -0.220 4.528 4.740 0.012 0.000 0.195 635 N C 2.072 177.670 175.510 0.147 0.000 1.037 635 N CA 1.941 55.047 53.050 0.093 0.000 0.855 635 N CB -0.405 38.132 38.487 0.083 0.000 1.033 635 N HN 0.417 nan 8.380 nan 0.000 0.423 636 E N -0.688 119.510 120.200 -0.003 0.000 2.097 636 E HA -0.138 4.220 4.350 0.012 0.000 0.196 636 E C 1.995 178.610 176.600 0.024 0.000 1.000 636 E CA 1.509 57.905 56.400 -0.006 0.000 0.804 636 E CB -1.218 28.441 29.700 -0.069 0.000 0.740 636 E HN 0.652 nan 8.360 nan 0.000 0.454 637 G N -0.485 108.264 108.800 -0.086 0.000 2.418 637 G HA2 -0.296 3.672 3.960 0.012 0.000 0.217 637 G HA3 -0.296 3.672 3.960 0.012 0.000 0.217 637 G C 1.477 176.321 174.900 -0.094 0.000 1.158 637 G CA 1.080 46.103 45.100 -0.127 0.000 0.771 637 G HN 0.512 nan 8.290 nan 0.000 0.545 638 H N -0.032 119.044 119.070 0.011 0.000 2.491 638 H HA 0.058 4.621 4.556 0.013 0.000 0.290 638 H C 1.023 176.302 175.328 -0.081 0.000 1.050 638 H CA 0.530 56.553 56.048 -0.043 0.000 1.309 638 H CB -0.150 29.563 29.762 -0.081 0.000 1.392 638 H HN 0.383 nan 8.280 nan 0.000 0.554 639 H N 0.000 119.111 119.070 0.069 0.000 2.539 639 H HA 0.000 4.563 4.556 0.012 0.000 0.296 639 H CA 0.000 56.070 56.048 0.036 0.000 1.023 639 H CB 0.000 29.772 29.762 0.017 0.000 1.292 639 H HN 0.000 nan 8.280 nan 0.000 0.496