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 3cvq_1_A DATA FIRST_RESID 335 DATA SEQUENCE NTDYPFEANN PYMYHENPME EGLSMLKLAN LAEAALAFEA VCQKEPEREE DATA SEQUENCE AWRSLGLTQA ENEKDGLAII ALNHARALDP ADIAVHAALA VSHTNEHNAN DATA SEQUENCE AALASLRAWL LSQPQYEQLG SVNXXXXXXX XXXXXXXEDF FFAAPNEYRE DATA SEQUENCE CRTLLHAALE MNPNDAQLHA SLGVLYNLSN NYDSAAANLR RAVELRPDDA DATA SEQUENCE QLWNKLGATL ANGNRPQEAL DAYNRALDIN PGYVRVMYNM AVSYSNMSQY DATA SEQUENCE DLAAKQLVRA IYMQVXXXXX XXXXXXXATR SMWDFFRMLL NVMNRPDLVE DATA SEQUENCE LTYAQNVEPF AKEFG 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 335 N HA 0.000 nan 4.740 nan 0.000 0.220 335 N C 0.000 175.517 175.510 0.011 0.000 1.280 335 N CA 0.000 53.054 53.050 0.007 0.000 0.885 335 N CB 0.000 38.488 38.487 0.002 0.000 1.341 336 T N 1.082 115.656 114.554 0.032 0.000 2.814 336 T HA 0.112 4.474 4.350 0.020 0.000 0.254 336 T C 0.323 175.122 174.700 0.166 0.000 1.037 336 T CA 1.256 63.385 62.100 0.048 0.000 1.143 336 T CB -0.309 68.595 68.868 0.060 0.000 0.866 336 T HN 0.770 nan 8.240 nan 0.000 0.431 337 D N -0.003 120.503 120.400 0.177 0.000 2.332 337 D HA 0.170 4.822 4.640 0.020 0.000 0.252 337 D C -0.794 175.590 176.300 0.141 0.000 1.050 337 D CA -0.659 53.484 54.000 0.238 0.000 0.970 337 D CB 0.953 41.883 40.800 0.217 0.000 1.141 337 D HN 0.182 nan 8.370 nan 0.000 0.485 338 Y N 0.926 121.181 120.300 -0.075 0.000 2.425 338 Y HA 0.166 4.730 4.550 0.025 0.000 0.331 338 Y C -1.785 173.866 175.900 -0.414 0.000 1.157 338 Y CA -1.469 56.427 58.100 -0.341 0.000 1.372 338 Y CB 0.775 38.784 38.460 -0.752 0.000 1.253 338 Y HN 0.093 nan 8.280 nan 0.000 0.536 339 P HA 0.106 nan 4.420 nan 0.000 0.266 339 P C -1.135 176.148 177.300 -0.029 0.000 1.586 339 P CA 0.047 63.061 63.100 -0.144 0.000 1.088 339 P CB -0.535 31.075 31.700 -0.151 0.000 1.584 340 F N 0.978 121.077 119.950 0.249 0.000 2.471 340 F HA 0.128 4.668 4.527 0.023 0.000 0.353 340 F C 1.548 177.430 175.800 0.136 0.000 1.113 340 F CA -0.053 58.094 58.000 0.247 0.000 1.262 340 F CB 0.459 39.553 39.000 0.156 0.000 1.146 340 F HN 0.271 nan 8.300 nan 0.000 0.578 341 E N 1.979 122.372 120.200 0.321 0.000 2.259 341 E HA 0.481 4.843 4.350 0.020 0.000 0.281 341 E C -0.310 176.382 176.600 0.152 0.000 1.037 341 E CA -0.561 55.951 56.400 0.186 0.000 0.854 341 E CB 0.771 30.561 29.700 0.149 0.000 1.051 341 E HN 0.715 nan 8.360 nan 0.000 0.409 342 A N 4.337 127.224 122.820 0.111 0.000 2.366 342 A HA 0.127 4.459 4.320 0.020 0.000 0.250 342 A C -0.012 177.606 177.584 0.056 0.000 1.099 342 A CA -0.161 51.922 52.037 0.077 0.000 0.794 342 A CB 0.106 19.143 19.000 0.062 0.000 1.056 342 A HN 0.934 nan 8.150 nan 0.000 0.499 343 N N -0.053 118.665 118.700 0.031 0.000 2.705 343 N HA -0.151 4.601 4.740 0.020 0.000 0.255 343 N C -0.560 174.961 175.510 0.018 0.000 1.008 343 N CA 1.067 54.126 53.050 0.014 0.000 0.742 343 N CB -1.487 37.008 38.487 0.013 0.000 0.906 343 N HN 0.672 nan 8.380 nan 0.000 0.541 344 N N 0.956 119.669 118.700 0.023 0.000 2.399 344 N HA 0.159 4.911 4.740 0.020 0.000 0.259 344 N C -1.491 174.018 175.510 -0.002 0.000 1.160 344 N CA -1.644 51.436 53.050 0.050 0.000 0.946 344 N CB 0.813 39.333 38.487 0.055 0.000 1.156 344 N HN 0.085 nan 8.380 nan 0.000 0.489 345 P HA -0.043 nan 4.420 nan 0.000 0.231 345 P C -0.019 176.943 177.300 -0.564 0.000 1.158 345 P CA 1.080 64.017 63.100 -0.270 0.000 0.763 345 P CB -0.025 31.503 31.700 -0.286 0.000 0.805 346 Y N -2.568 117.584 120.300 -0.247 0.000 2.458 346 Y HA 0.183 4.745 4.550 0.020 0.000 0.256 346 Y C 2.105 177.895 175.900 -0.184 0.000 1.159 346 Y CA -0.157 57.807 58.100 -0.227 0.000 1.261 346 Y CB -0.288 38.134 38.460 -0.062 0.000 1.119 346 Y HN -0.156 nan 8.280 nan 0.000 0.524 347 M N -0.818 118.746 119.600 -0.060 0.000 2.549 347 M HA -0.143 4.349 4.480 0.020 0.000 0.260 347 M C 1.678 177.917 176.300 -0.102 0.000 1.076 347 M CA 1.176 56.431 55.300 -0.075 0.000 1.090 347 M CB -1.366 31.188 32.600 -0.078 0.000 1.418 347 M HN 0.627 nan 8.290 nan 0.000 0.486 348 Y N -1.491 118.689 120.300 -0.200 0.000 2.467 348 Y HA 0.195 4.757 4.550 0.020 0.000 0.250 348 Y C 0.240 176.075 175.900 -0.108 0.000 1.155 348 Y CA -0.637 57.352 58.100 -0.185 0.000 1.249 348 Y CB -1.052 37.262 38.460 -0.242 0.000 1.146 348 Y HN 0.333 nan 8.280 nan 0.000 0.524 349 H N 0.947 119.996 119.070 -0.035 0.000 2.488 349 H HA 0.519 5.087 4.556 0.020 0.000 0.322 349 H C 0.172 175.501 175.328 0.000 0.000 1.078 349 H CA -0.157 55.876 56.048 -0.026 0.000 1.260 349 H CB 1.447 31.195 29.762 -0.023 0.000 1.425 349 H HN 0.600 nan 8.280 nan 0.000 0.471 350 E N 3.289 123.562 120.200 0.121 0.000 2.328 350 E HA -0.008 4.354 4.350 0.020 0.000 0.265 350 E C 0.236 176.868 176.600 0.053 0.000 1.057 350 E CA -0.385 56.050 56.400 0.060 0.000 0.916 350 E CB -0.076 29.643 29.700 0.032 0.000 0.993 350 E HN 0.855 nan 8.360 nan 0.000 0.446 351 N N 2.590 121.318 118.700 0.047 0.000 2.498 351 N HA -0.140 4.612 4.740 0.020 0.000 0.297 351 N C -1.770 173.779 175.510 0.063 0.000 1.338 351 N CA 0.727 53.803 53.050 0.043 0.000 0.681 351 N CB 0.236 38.739 38.487 0.027 0.000 0.952 351 N HN 0.413 nan 8.380 nan 0.000 0.524 352 P HA 0.023 nan 4.420 nan 0.000 0.252 352 P C 1.430 178.718 177.300 -0.020 0.000 1.218 352 P CA 0.071 63.232 63.100 0.102 0.000 0.807 352 P CB 0.164 31.963 31.700 0.166 0.000 1.072 353 M N 1.829 121.444 119.600 0.025 0.000 2.082 353 M HA -0.211 4.281 4.480 0.020 0.000 0.258 353 M C 2.096 178.438 176.300 0.069 0.000 1.069 353 M CA 2.865 58.226 55.300 0.102 0.000 1.102 353 M CB -1.492 31.177 32.600 0.115 0.000 1.336 353 M HN -0.007 nan 8.290 nan 0.000 0.404 354 E N -0.411 119.810 120.200 0.035 0.000 2.107 354 E HA -0.177 4.185 4.350 0.020 0.000 0.191 354 E C 1.870 178.459 176.600 -0.017 0.000 0.982 354 E CA 1.602 58.014 56.400 0.020 0.000 0.809 354 E CB -1.030 28.680 29.700 0.016 0.000 0.756 354 E HN 0.790 nan 8.360 nan 0.000 0.459 355 E N -0.208 119.975 120.200 -0.028 0.000 2.038 355 E HA -0.044 4.318 4.350 0.020 0.000 0.195 355 E C 2.386 178.908 176.600 -0.129 0.000 1.000 355 E CA 1.478 57.862 56.400 -0.027 0.000 0.803 355 E CB -0.505 29.256 29.700 0.101 0.000 0.750 355 E HN 0.501 nan 8.360 nan 0.000 0.448 356 G N 0.497 109.100 108.800 -0.329 0.000 2.421 356 G HA2 -0.262 3.710 3.960 0.020 0.000 0.216 356 G HA3 -0.262 3.710 3.960 0.020 0.000 0.216 356 G C 1.458 176.131 174.900 -0.380 0.000 1.171 356 G CA 0.742 45.455 45.100 -0.645 0.000 0.775 356 G HN 0.225 nan 8.290 nan 0.000 0.543 357 L N 1.851 123.007 121.223 -0.111 0.000 2.189 357 L HA -0.075 4.277 4.340 0.020 0.000 0.214 357 L C 2.842 179.737 176.870 0.041 0.000 1.097 357 L CA 2.401 57.319 54.840 0.129 0.000 0.764 357 L CB -0.251 41.906 42.059 0.163 0.000 0.900 357 L HN 0.390 nan 8.230 nan 0.000 0.436 358 S N -3.826 111.866 115.700 -0.014 0.000 2.511 358 S HA 0.080 4.562 4.470 0.020 0.000 0.214 358 S C 2.079 176.665 174.600 -0.024 0.000 0.997 358 S CA 0.622 58.817 58.200 -0.009 0.000 0.908 358 S CB -0.315 62.882 63.200 -0.005 0.000 0.803 358 S HN 0.301 nan 8.310 nan 0.000 0.504 359 M N 1.695 121.260 119.600 -0.060 0.000 2.175 359 M HA 0.391 4.883 4.480 0.020 0.000 0.264 359 M C 2.288 178.565 176.300 -0.040 0.000 1.063 359 M CA 1.867 57.131 55.300 -0.059 0.000 1.119 359 M CB -1.754 30.782 32.600 -0.107 0.000 1.377 359 M HN 0.559 nan 8.290 nan 0.000 0.415 360 L N 0.774 121.979 121.223 -0.031 0.000 2.046 360 L HA -0.152 4.200 4.340 0.020 0.000 0.208 360 L C 2.980 179.855 176.870 0.009 0.000 1.077 360 L CA 2.469 57.314 54.840 0.009 0.000 0.747 360 L CB -0.636 41.467 42.059 0.073 0.000 0.896 360 L HN 0.500 nan 8.230 nan 0.000 0.432 361 K N 0.166 120.574 120.400 0.012 0.000 2.097 361 K HA -0.102 4.230 4.320 0.020 0.000 0.206 361 K C 1.743 178.348 176.600 0.009 0.000 1.049 361 K CA 1.841 58.135 56.287 0.013 0.000 0.933 361 K CB -1.251 31.257 32.500 0.014 0.000 0.717 361 K HN 0.521 nan 8.250 nan 0.000 0.442 362 L N 0.371 121.597 121.223 0.004 0.000 2.660 362 L HA 0.270 4.622 4.340 0.020 0.000 0.238 362 L C 0.996 177.873 176.870 0.011 0.000 1.161 362 L CA 0.226 55.070 54.840 0.007 0.000 0.937 362 L CB -0.565 41.496 42.059 0.003 0.000 1.122 362 L HN 0.524 nan 8.230 nan 0.000 0.435 363 A N 1.099 123.925 122.820 0.011 0.000 2.466 363 A HA -0.262 4.070 4.320 0.020 0.000 0.295 363 A C 0.357 177.951 177.584 0.016 0.000 1.465 363 A CA 0.801 52.848 52.037 0.016 0.000 0.744 363 A CB -1.666 17.352 19.000 0.030 0.000 1.098 363 A HN 0.596 nan 8.150 nan 0.000 0.402 364 N N -0.078 118.623 118.700 0.001 0.000 2.707 364 N HA 0.394 5.146 4.740 0.020 0.000 0.249 364 N C 0.677 176.175 175.510 -0.020 0.000 1.299 364 N CA -0.219 52.829 53.050 -0.004 0.000 0.769 364 N CB 0.441 38.925 38.487 -0.004 0.000 1.236 364 N HN 0.337 nan 8.380 nan 0.000 0.524 365 L N 1.094 122.310 121.223 -0.010 0.000 2.056 365 L HA -0.038 4.314 4.340 0.020 0.000 0.207 365 L C 2.499 179.359 176.870 -0.017 0.000 1.078 365 L CA 1.558 56.392 54.840 -0.010 0.000 0.749 365 L CB -0.260 41.800 42.059 0.002 0.000 0.901 365 L HN 0.432 nan 8.230 nan 0.000 0.433 366 A N -0.036 122.773 122.820 -0.017 0.000 1.892 366 A HA -0.294 4.038 4.320 0.020 0.000 0.218 366 A C 2.165 179.730 177.584 -0.031 0.000 1.188 366 A CA 2.186 54.212 52.037 -0.017 0.000 0.631 366 A CB -0.555 18.428 19.000 -0.028 0.000 0.822 366 A HN 0.390 nan 8.150 nan 0.000 0.447 367 E N -0.319 119.855 120.200 -0.043 0.000 1.998 367 E HA -0.052 4.310 4.350 0.020 0.000 0.196 367 E C 2.183 178.663 176.600 -0.200 0.000 1.003 367 E CA 1.632 57.996 56.400 -0.061 0.000 0.829 367 E CB -0.606 29.082 29.700 -0.019 0.000 0.777 367 E HN 0.475 nan 8.360 nan 0.000 0.460 368 A N 0.510 123.191 122.820 -0.231 0.000 2.117 368 A HA -0.282 4.050 4.320 0.020 0.000 0.224 368 A C 2.276 179.604 177.584 -0.427 0.000 1.167 368 A CA 2.468 54.250 52.037 -0.424 0.000 0.664 368 A CB -1.038 17.806 19.000 -0.261 0.000 0.811 368 A HN 0.384 nan 8.150 nan 0.000 0.470 369 A N -0.763 121.964 122.820 -0.155 0.000 1.898 369 A HA 0.120 4.452 4.320 0.020 0.000 0.214 369 A C 2.133 179.660 177.584 -0.095 0.000 1.183 369 A CA 1.182 53.208 52.037 -0.019 0.000 0.622 369 A CB -0.492 18.535 19.000 0.046 0.000 0.824 369 A HN 0.457 nan 8.150 nan 0.000 0.444 370 L N -0.458 120.672 121.223 -0.155 0.000 1.971 370 L HA -0.280 4.072 4.340 0.020 0.000 0.215 370 L C 3.145 179.773 176.870 -0.403 0.000 1.072 370 L CA 1.392 56.129 54.840 -0.172 0.000 0.758 370 L CB -0.599 41.412 42.059 -0.080 0.000 0.889 370 L HN 0.462 nan 8.230 nan 0.000 0.433 371 A N 0.136 122.422 122.820 -0.889 0.000 1.870 371 A HA -0.299 4.033 4.320 0.020 0.000 0.219 371 A C 1.967 179.257 177.584 -0.490 0.000 1.224 371 A CA 2.359 53.755 52.037 -1.069 0.000 0.650 371 A CB -1.227 17.059 19.000 -1.191 0.000 0.836 371 A HN 0.366 nan 8.150 nan 0.000 0.454 372 F N 0.242 120.006 119.950 -0.310 0.000 2.250 372 F HA -0.115 4.424 4.527 0.019 0.000 0.301 372 F C 2.371 177.987 175.800 -0.308 0.000 1.077 372 F CA 1.163 59.001 58.000 -0.269 0.000 1.348 372 F CB -0.747 38.115 39.000 -0.229 0.000 1.040 372 F HN 0.376 nan 8.300 nan 0.000 0.509 373 E N -0.111 120.034 120.200 -0.091 0.000 2.153 373 E HA -0.178 4.184 4.350 0.020 0.000 0.194 373 E C 2.401 178.910 176.600 -0.152 0.000 0.988 373 E CA 0.930 57.285 56.400 -0.076 0.000 0.811 373 E CB -0.177 29.566 29.700 0.072 0.000 0.746 373 E HN 0.378 nan 8.360 nan 0.000 0.466 374 A N 0.761 123.487 122.820 -0.158 0.000 1.840 374 A HA -0.120 4.212 4.320 0.020 0.000 0.214 374 A C 2.450 179.920 177.584 -0.191 0.000 1.198 374 A CA 1.078 53.016 52.037 -0.165 0.000 0.608 374 A CB -0.723 18.241 19.000 -0.060 0.000 0.839 374 A HN 0.125 nan 8.150 nan 0.000 0.443 375 V N -0.553 119.274 119.914 -0.146 0.000 2.527 375 V HA -0.376 3.756 4.120 0.020 0.000 0.255 375 V C 2.464 178.405 176.094 -0.255 0.000 1.081 375 V CA 2.060 64.276 62.300 -0.139 0.000 1.092 375 V CB -1.452 30.333 31.823 -0.064 0.000 0.673 375 V HN 0.703 nan 8.190 nan 0.000 0.470 376 C N -1.351 117.699 119.300 -0.415 0.000 2.485 376 C HA -0.033 4.439 4.460 0.020 0.000 0.277 376 C C 2.733 177.457 174.990 -0.442 0.000 1.376 376 C CA 0.766 59.367 59.018 -0.694 0.000 1.759 376 C CB -0.485 26.512 27.740 -1.239 0.000 1.970 376 C HN 0.619 nan 8.230 nan 0.000 0.509 377 Q N 1.065 120.582 119.800 -0.472 0.000 2.204 377 Q HA -0.024 4.328 4.340 0.020 0.000 0.198 377 Q C 2.495 178.346 176.000 -0.247 0.000 0.946 377 Q CA 1.532 57.042 55.803 -0.488 0.000 0.859 377 Q CB -0.022 28.276 28.738 -0.734 0.000 0.946 377 Q HN 0.641 nan 8.270 nan 0.000 0.474 378 K N 1.122 121.406 120.400 -0.193 0.000 2.031 378 K HA -0.071 4.261 4.320 0.020 0.000 0.205 378 K C 0.321 176.879 176.600 -0.071 0.000 1.049 378 K CA 1.617 57.839 56.287 -0.110 0.000 0.939 378 K CB -0.320 32.130 32.500 -0.083 0.000 0.717 378 K HN 0.450 nan 8.250 nan 0.000 0.438 379 E N 0.196 120.351 120.200 -0.074 0.000 2.593 379 E HA 0.217 4.579 4.350 0.020 0.000 0.232 379 E C -2.405 174.212 176.600 0.028 0.000 1.026 379 E CA -2.019 54.369 56.400 -0.019 0.000 0.772 379 E CB 1.931 31.623 29.700 -0.013 0.000 1.310 379 E HN 0.113 nan 8.360 nan 0.000 0.413 380 P HA -0.198 nan 4.420 nan 0.000 0.218 380 P C 1.016 178.554 177.300 0.396 0.000 1.148 380 P CA 1.075 64.357 63.100 0.304 0.000 0.822 380 P CB 0.358 32.185 31.700 0.211 0.000 0.784 381 E N -1.280 119.044 120.200 0.207 0.000 2.489 381 E HA 0.010 4.372 4.350 0.020 0.000 0.193 381 E C 0.776 177.472 176.600 0.161 0.000 1.057 381 E CA -0.065 56.431 56.400 0.160 0.000 0.866 381 E CB -0.282 29.473 29.700 0.091 0.000 0.916 381 E HN 0.002 nan 8.360 nan 0.000 0.500 382 R N 0.693 121.295 120.500 0.171 0.000 2.196 382 R HA 0.029 4.381 4.340 0.020 0.000 0.340 382 R C 0.906 177.315 176.300 0.181 0.000 1.043 382 R CA -0.038 56.133 56.100 0.118 0.000 0.883 382 R CB 0.508 30.835 30.300 0.044 0.000 1.078 382 R HN 0.054 nan 8.270 nan 0.000 0.462 383 E N 4.030 124.322 120.200 0.152 0.000 2.112 383 E HA -0.220 4.142 4.350 0.020 0.000 0.190 383 E C 0.784 177.451 176.600 0.112 0.000 0.979 383 E CA 1.678 58.190 56.400 0.187 0.000 0.814 383 E CB -0.042 29.722 29.700 0.107 0.000 0.762 383 E HN 0.817 nan 8.360 nan 0.000 0.460 384 E N 0.646 120.862 120.200 0.026 0.000 2.463 384 E HA -0.085 4.277 4.350 0.020 0.000 0.201 384 E C 1.828 178.334 176.600 -0.157 0.000 1.045 384 E CA 0.821 57.191 56.400 -0.051 0.000 0.872 384 E CB -0.058 29.613 29.700 -0.049 0.000 0.797 384 E HN 0.391 nan 8.360 nan 0.000 0.538 385 A N 1.057 123.796 122.820 -0.136 0.000 1.874 385 A HA -0.039 4.293 4.320 0.020 0.000 0.214 385 A C 1.622 179.008 177.584 -0.331 0.000 1.189 385 A CA 0.691 52.554 52.037 -0.290 0.000 0.615 385 A CB -0.893 17.936 19.000 -0.286 0.000 0.830 385 A HN 0.437 nan 8.150 nan 0.000 0.443 386 W N -0.025 121.197 121.300 -0.129 0.000 2.402 386 W HA 0.007 4.678 4.660 0.018 0.000 0.286 386 W C 2.489 178.934 176.519 -0.124 0.000 1.221 386 W CA 1.269 58.555 57.345 -0.099 0.000 1.257 386 W CB -0.012 29.436 29.460 -0.020 0.000 1.120 386 W HN 0.322 nan 8.180 nan 0.000 0.551 387 R N 0.091 120.622 120.500 0.053 0.000 2.062 387 R HA -0.106 4.246 4.340 0.020 0.000 0.229 387 R C 2.079 178.289 176.300 -0.151 0.000 1.128 387 R CA 1.897 57.981 56.100 -0.026 0.000 0.960 387 R CB -0.630 29.652 30.300 -0.030 0.000 0.855 387 R HN -0.061 nan 8.270 nan 0.000 0.432 388 S N 1.367 116.856 115.700 -0.352 0.000 2.382 388 S HA -0.141 4.341 4.470 0.020 0.000 0.228 388 S C 1.718 176.016 174.600 -0.502 0.000 1.027 388 S CA 1.146 58.978 58.200 -0.612 0.000 0.991 388 S CB -0.298 62.116 63.200 -1.310 0.000 0.823 388 S HN 0.301 nan 8.310 nan 0.000 0.469 389 L N 2.112 123.099 121.223 -0.394 0.000 1.994 389 L HA 0.049 4.401 4.340 0.020 0.000 0.208 389 L C 2.247 179.124 176.870 0.012 0.000 1.071 389 L CA 2.184 56.963 54.840 -0.102 0.000 0.745 389 L CB -1.427 40.542 42.059 -0.150 0.000 0.892 389 L HN 0.271 nan 8.230 nan 0.000 0.431 390 G N -0.450 108.368 108.800 0.029 0.000 2.433 390 G HA2 -0.262 3.710 3.960 0.020 0.000 0.216 390 G HA3 -0.262 3.710 3.960 0.020 0.000 0.216 390 G C 1.548 176.462 174.900 0.024 0.000 1.186 390 G CA 0.834 45.975 45.100 0.069 0.000 0.779 390 G HN 0.367 nan 8.290 nan 0.000 0.543 391 L N 0.982 122.195 121.223 -0.015 0.000 2.129 391 L HA -0.050 4.302 4.340 0.020 0.000 0.212 391 L C 2.893 179.752 176.870 -0.018 0.000 1.087 391 L CA 2.165 56.990 54.840 -0.025 0.000 0.757 391 L CB -0.896 41.133 42.059 -0.050 0.000 0.896 391 L HN 0.201 nan 8.230 nan 0.000 0.434 392 T N -1.681 112.875 114.554 0.003 0.000 2.852 392 T HA -0.094 4.268 4.350 0.020 0.000 0.256 392 T C 1.767 176.490 174.700 0.039 0.000 1.038 392 T CA 0.718 62.839 62.100 0.035 0.000 1.141 392 T CB 0.051 68.996 68.868 0.127 0.000 0.869 392 T HN 0.328 nan 8.240 nan 0.000 0.439 393 Q N 0.969 120.806 119.800 0.061 0.000 2.170 393 Q HA -0.005 4.347 4.340 0.020 0.000 0.203 393 Q C 2.602 178.619 176.000 0.027 0.000 0.976 393 Q CA 1.351 57.190 55.803 0.060 0.000 0.858 393 Q CB -0.528 28.271 28.738 0.102 0.000 0.907 393 Q HN 0.547 nan 8.270 nan 0.000 0.433 394 A N 1.406 124.237 122.820 0.019 0.000 1.902 394 A HA -0.193 4.139 4.320 0.020 0.000 0.217 394 A C 1.924 179.531 177.584 0.037 0.000 1.181 394 A CA 1.346 53.388 52.037 0.009 0.000 0.623 394 A CB -0.349 18.652 19.000 0.003 0.000 0.818 394 A HN 0.356 nan 8.150 nan 0.000 0.443 395 E N -0.736 119.482 120.200 0.030 0.000 2.274 395 E HA -0.137 4.225 4.350 0.020 0.000 0.194 395 E C 0.829 177.487 176.600 0.098 0.000 0.996 395 E CA 0.879 57.314 56.400 0.058 0.000 0.840 395 E CB -0.151 29.455 29.700 -0.156 0.000 0.772 395 E HN 0.582 nan 8.360 nan 0.000 0.491 396 N N 0.995 119.721 118.700 0.044 0.000 2.322 396 N HA -0.058 4.694 4.740 0.020 0.000 0.216 396 N C -0.585 174.925 175.510 0.000 0.000 1.144 396 N CA 0.162 53.232 53.050 0.033 0.000 0.830 396 N CB 0.156 38.657 38.487 0.025 0.000 1.034 396 N HN -0.094 nan 8.380 nan 0.000 0.484 397 E N 0.041 120.232 120.200 -0.014 0.000 2.416 397 E HA -0.236 4.126 4.350 0.020 0.000 0.249 397 E C -1.219 175.309 176.600 -0.120 0.000 1.124 397 E CA 0.858 57.195 56.400 -0.104 0.000 0.732 397 E CB -1.636 27.960 29.700 -0.173 0.000 1.286 397 E HN 0.495 nan 8.360 nan 0.000 0.394 398 K N 0.248 120.606 120.400 -0.069 0.000 2.920 398 K HA 0.180 4.512 4.320 0.020 0.000 0.175 398 K C -0.137 176.430 176.600 -0.056 0.000 1.099 398 K CA -0.424 55.825 56.287 -0.064 0.000 0.939 398 K CB 0.820 33.299 32.500 -0.035 0.000 1.148 398 K HN -0.050 nan 8.250 nan 0.000 0.613 399 D N 1.078 121.433 120.400 -0.076 0.000 2.190 399 D HA -0.161 4.491 4.640 0.020 0.000 0.200 399 D C 1.892 178.146 176.300 -0.077 0.000 0.992 399 D CA 1.574 55.526 54.000 -0.079 0.000 0.854 399 D CB 0.152 40.895 40.800 -0.095 0.000 0.936 399 D HN 0.670 nan 8.370 nan 0.000 0.462 400 G N 1.061 109.817 108.800 -0.073 0.000 2.545 400 G HA2 -0.247 3.725 3.960 0.020 0.000 0.217 400 G HA3 -0.247 3.725 3.960 0.020 0.000 0.217 400 G C 1.756 176.603 174.900 -0.089 0.000 1.218 400 G CA 0.573 45.628 45.100 -0.075 0.000 0.787 400 G HN 0.292 nan 8.290 nan 0.000 0.571 401 L N 0.788 121.948 121.223 -0.105 0.000 2.217 401 L HA 0.059 4.411 4.340 0.020 0.000 0.211 401 L C 3.353 180.251 176.870 0.045 0.000 1.107 401 L CA 0.682 55.434 54.840 -0.147 0.000 0.783 401 L CB -0.317 41.624 42.059 -0.197 0.000 0.919 401 L HN 0.324 nan 8.230 nan 0.000 0.442 402 A N 0.535 123.375 122.820 0.032 0.000 1.902 402 A HA -0.163 4.169 4.320 0.020 0.000 0.217 402 A C 2.220 179.823 177.584 0.031 0.000 1.181 402 A CA 1.462 53.531 52.037 0.054 0.000 0.623 402 A CB -0.546 18.457 19.000 0.004 0.000 0.818 402 A HN 0.326 nan 8.150 nan 0.000 0.443 403 I N -0.375 120.172 120.570 -0.038 0.000 2.202 403 I HA -0.242 3.940 4.170 0.020 0.000 0.242 403 I C 2.300 178.417 176.117 0.000 0.000 1.091 403 I CA 1.210 62.466 61.300 -0.074 0.000 1.368 403 I CB -0.317 37.588 38.000 -0.159 0.000 1.058 403 I HN 0.295 nan 8.210 nan 0.000 0.410 404 I N 0.832 121.421 120.570 0.031 0.000 2.151 404 I HA -0.358 3.824 4.170 0.020 0.000 0.243 404 I C 2.762 179.013 176.117 0.225 0.000 1.080 404 I CA 1.622 62.970 61.300 0.081 0.000 1.339 404 I CB -0.459 37.577 38.000 0.061 0.000 1.039 404 I HN 0.229 nan 8.210 nan 0.000 0.409 405 A N 0.582 123.614 122.820 0.354 0.000 1.898 405 A HA -0.119 4.213 4.320 0.020 0.000 0.216 405 A C 2.238 179.989 177.584 0.277 0.000 1.181 405 A CA 1.277 53.597 52.037 0.470 0.000 0.620 405 A CB -0.758 18.512 19.000 0.451 0.000 0.819 405 A HN 0.382 nan 8.150 nan 0.000 0.442 406 L N -0.230 121.071 121.223 0.129 0.000 2.141 406 L HA -0.143 4.209 4.340 0.020 0.000 0.209 406 L C 2.087 178.936 176.870 -0.035 0.000 1.094 406 L CA 0.842 55.706 54.840 0.040 0.000 0.763 406 L CB -0.521 41.534 42.059 -0.006 0.000 0.908 406 L HN 0.296 nan 8.230 nan 0.000 0.437 407 N N -0.957 117.701 118.700 -0.069 0.000 2.223 407 N HA -0.167 4.585 4.740 0.020 0.000 0.185 407 N C 1.826 177.160 175.510 -0.293 0.000 1.016 407 N CA 1.039 53.987 53.050 -0.170 0.000 0.863 407 N CB -0.204 38.164 38.487 -0.198 0.000 0.983 407 N HN 0.386 nan 8.380 nan 0.000 0.429 408 H N -0.184 118.717 119.070 -0.281 0.000 2.403 408 H HA 0.192 4.760 4.556 0.019 0.000 0.298 408 H C 1.776 176.829 175.328 -0.458 0.000 1.059 408 H CA 1.087 56.794 56.048 -0.568 0.000 1.363 408 H CB -0.032 28.950 29.762 -1.302 0.000 1.410 408 H HN 0.191 nan 8.280 nan 0.000 0.528 409 A N 1.098 123.862 122.820 -0.093 0.000 1.930 409 A HA -0.156 4.175 4.320 0.020 0.000 0.217 409 A C 2.471 180.025 177.584 -0.050 0.000 1.175 409 A CA 1.367 53.412 52.037 0.013 0.000 0.627 409 A CB -0.381 18.675 19.000 0.094 0.000 0.815 409 A HN 0.267 nan 8.150 nan 0.000 0.443 410 R N -0.479 119.960 120.500 -0.101 0.000 2.090 410 R HA -0.007 4.345 4.340 0.020 0.000 0.228 410 R C 2.279 178.530 176.300 -0.081 0.000 1.110 410 R CA 1.196 57.222 56.100 -0.122 0.000 0.973 410 R CB -0.368 29.827 30.300 -0.174 0.000 0.869 410 R HN 0.417 nan 8.270 nan 0.000 0.440 411 A N 0.943 123.695 122.820 -0.112 0.000 1.940 411 A HA -0.149 4.183 4.320 0.020 0.000 0.219 411 A C 2.070 179.620 177.584 -0.056 0.000 1.176 411 A CA 1.288 53.268 52.037 -0.097 0.000 0.631 411 A CB -0.398 18.514 19.000 -0.146 0.000 0.814 411 A HN 0.339 nan 8.150 nan 0.000 0.446 412 L N -1.557 119.634 121.223 -0.053 0.000 2.127 412 L HA 0.081 4.433 4.340 0.020 0.000 0.203 412 L C 0.415 177.287 176.870 0.004 0.000 1.080 412 L CA 0.839 55.672 54.840 -0.013 0.000 0.768 412 L CB -0.015 42.052 42.059 0.014 0.000 0.924 412 L HN 0.301 nan 8.230 nan 0.000 0.444 413 D N -0.753 119.649 120.400 0.003 0.000 2.402 413 D HA 0.212 4.864 4.640 0.020 0.000 0.252 413 D C -2.237 174.078 176.300 0.026 0.000 1.294 413 D CA -1.913 52.096 54.000 0.016 0.000 0.948 413 D CB 1.633 42.446 40.800 0.022 0.000 1.202 413 D HN -0.171 nan 8.370 nan 0.000 0.561 414 P HA 0.208 nan 4.420 nan 0.000 0.253 414 P C 0.434 177.859 177.300 0.209 0.000 1.260 414 P CA 0.155 63.332 63.100 0.129 0.000 0.800 414 P CB 0.522 32.279 31.700 0.095 0.000 1.162 415 A N -0.958 121.937 122.820 0.125 0.000 2.348 415 A HA 0.084 4.416 4.320 0.020 0.000 0.224 415 A C 0.806 178.465 177.584 0.124 0.000 1.227 415 A CA 0.043 52.141 52.037 0.101 0.000 0.885 415 A CB -0.456 18.564 19.000 0.033 0.000 0.933 415 A HN -0.035 nan 8.150 nan 0.000 0.506 416 D N 1.293 121.784 120.400 0.152 0.000 2.383 416 D HA 0.137 4.789 4.640 0.020 0.000 0.245 416 D C 1.452 177.861 176.300 0.181 0.000 1.263 416 D CA -0.243 53.819 54.000 0.103 0.000 0.936 416 D CB 0.142 40.964 40.800 0.037 0.000 1.053 416 D HN 0.495 nan 8.370 nan 0.000 0.507 417 I N 1.763 122.415 120.570 0.137 0.000 2.264 417 I HA -0.219 3.963 4.170 0.020 0.000 0.248 417 I C 1.813 178.134 176.117 0.341 0.000 1.111 417 I CA 1.302 62.708 61.300 0.177 0.000 1.382 417 I CB -0.075 37.842 38.000 -0.138 0.000 1.060 417 I HN 0.237 nan 8.210 nan 0.000 0.418 418 A N 0.997 123.942 122.820 0.208 0.000 1.972 418 A HA -0.063 4.269 4.320 0.020 0.000 0.219 418 A C 2.381 180.045 177.584 0.132 0.000 1.169 418 A CA 1.986 54.131 52.037 0.181 0.000 0.635 418 A CB -1.018 18.041 19.000 0.098 0.000 0.810 418 A HN 0.397 nan 8.150 nan 0.000 0.446 419 V N -0.882 119.081 119.914 0.082 0.000 2.379 419 V HA -0.227 3.905 4.120 0.020 0.000 0.245 419 V C 2.269 178.359 176.094 -0.007 0.000 1.044 419 V CA 2.241 64.533 62.300 -0.013 0.000 1.036 419 V CB -0.968 30.783 31.823 -0.119 0.000 0.664 419 V HN 0.736 nan 8.190 nan 0.000 0.453 420 H N -0.094 119.064 119.070 0.148 0.000 2.423 420 H HA -0.029 4.538 4.556 0.020 0.000 0.297 420 H C 2.258 177.677 175.328 0.152 0.000 1.075 420 H CA 1.390 57.542 56.048 0.173 0.000 1.342 420 H CB -0.134 29.767 29.762 0.231 0.000 1.395 420 H HN 0.450 nan 8.280 nan 0.000 0.530 421 A N 0.850 123.851 122.820 0.301 0.000 1.877 421 A HA -0.144 4.188 4.320 0.020 0.000 0.216 421 A C 2.493 180.058 177.584 -0.032 0.000 1.186 421 A CA 1.573 53.596 52.037 -0.023 0.000 0.620 421 A CB -1.012 17.992 19.000 0.007 0.000 0.822 421 A HN 0.474 nan 8.150 nan 0.000 0.443 422 A N -0.506 122.330 122.820 0.027 0.000 1.898 422 A HA 0.044 4.376 4.320 0.020 0.000 0.216 422 A C 2.177 179.754 177.584 -0.013 0.000 1.181 422 A CA 1.299 53.335 52.037 -0.002 0.000 0.620 422 A CB -0.576 18.426 19.000 0.003 0.000 0.819 422 A HN 0.455 nan 8.150 nan 0.000 0.442 423 L N -0.600 120.633 121.223 0.016 0.000 1.990 423 L HA -0.279 4.073 4.340 0.020 0.000 0.213 423 L C 3.162 180.073 176.870 0.068 0.000 1.072 423 L CA 1.352 56.210 54.840 0.029 0.000 0.755 423 L CB -0.587 41.539 42.059 0.112 0.000 0.889 423 L HN 0.458 nan 8.230 nan 0.000 0.432 424 A N -0.420 122.451 122.820 0.085 0.000 1.873 424 A HA -0.222 4.110 4.320 0.020 0.000 0.218 424 A C 2.286 179.877 177.584 0.011 0.000 1.193 424 A CA 2.277 54.348 52.037 0.057 0.000 0.629 424 A CB -1.077 17.911 19.000 -0.021 0.000 0.826 424 A HN 0.239 nan 8.150 nan 0.000 0.447 425 V N -0.482 119.412 119.914 -0.034 0.000 2.332 425 V HA -0.246 3.886 4.120 0.020 0.000 0.248 425 V C 2.795 178.864 176.094 -0.042 0.000 1.055 425 V CA 2.433 64.710 62.300 -0.039 0.000 1.038 425 V CB -0.811 30.989 31.823 -0.039 0.000 0.651 425 V HN 0.575 nan 8.190 nan 0.000 0.450 426 S N -1.806 113.849 115.700 -0.074 0.000 2.371 426 S HA -0.135 4.347 4.470 0.020 0.000 0.224 426 S C 1.916 176.425 174.600 -0.152 0.000 1.029 426 S CA 0.864 58.981 58.200 -0.138 0.000 0.978 426 S CB -0.345 62.732 63.200 -0.206 0.000 0.833 426 S HN 0.653 nan 8.310 nan 0.000 0.466 427 H N 1.105 120.165 119.070 -0.017 0.000 2.423 427 H HA 0.005 4.572 4.556 0.018 0.000 0.297 427 H C 2.341 177.655 175.328 -0.022 0.000 1.075 427 H CA 1.572 57.616 56.048 -0.007 0.000 1.342 427 H CB -0.739 29.034 29.762 0.019 0.000 1.395 427 H HN 0.332 nan 8.280 nan 0.000 0.530 428 T N 1.578 116.176 114.554 0.072 0.000 2.684 428 T HA -0.132 4.230 4.350 0.020 0.000 0.267 428 T C 1.894 176.521 174.700 -0.121 0.000 1.036 428 T CA 1.293 63.399 62.100 0.010 0.000 1.148 428 T CB -0.102 68.767 68.868 0.002 0.000 0.863 428 T HN 0.381 nan 8.240 nan 0.000 0.436 429 N N 0.938 119.559 118.700 -0.131 0.000 2.166 429 N HA -0.083 4.669 4.740 0.020 0.000 0.186 429 N C 1.718 177.037 175.510 -0.318 0.000 1.019 429 N CA 0.942 53.864 53.050 -0.214 0.000 0.856 429 N CB -0.251 38.166 38.487 -0.116 0.000 0.993 429 N HN 0.380 nan 8.380 nan 0.000 0.426 430 E N -0.287 119.813 120.200 -0.167 0.000 2.479 430 E HA 0.027 4.389 4.350 0.020 0.000 0.193 430 E C -0.639 175.990 176.600 0.048 0.000 1.049 430 E CA -0.112 56.253 56.400 -0.058 0.000 0.870 430 E CB -0.376 29.329 29.700 0.007 0.000 0.944 430 E HN 0.353 nan 8.360 nan 0.000 0.492 431 H N -0.872 118.259 119.070 0.102 0.000 2.820 431 H HA -0.177 4.389 4.556 0.018 0.000 0.295 431 H C -0.788 174.611 175.328 0.119 0.000 1.187 431 H CA 0.655 56.771 56.048 0.113 0.000 1.144 431 H CB -1.638 28.182 29.762 0.096 0.000 1.354 431 H HN 0.152 nan 8.280 nan 0.000 0.395 432 N N 0.420 119.244 118.700 0.207 0.000 2.645 432 N HA 0.380 5.132 4.740 0.020 0.000 0.233 432 N C 0.976 176.555 175.510 0.114 0.000 1.058 432 N CA 0.592 53.725 53.050 0.139 0.000 0.942 432 N CB 1.453 40.010 38.487 0.116 0.000 1.210 432 N HN 0.434 nan 8.380 nan 0.000 0.512 433 A N 2.706 125.622 122.820 0.159 0.000 1.855 433 A HA -0.154 4.178 4.320 0.020 0.000 0.215 433 A C 1.940 179.611 177.584 0.145 0.000 1.191 433 A CA 1.042 53.213 52.037 0.224 0.000 0.613 433 A CB -0.184 19.063 19.000 0.411 0.000 0.829 433 A HN 0.500 nan 8.150 nan 0.000 0.442 434 N N 0.279 119.027 118.700 0.080 0.000 2.166 434 N HA -0.118 4.634 4.740 0.020 0.000 0.186 434 N C 1.881 177.376 175.510 -0.025 0.000 1.019 434 N CA 1.417 54.489 53.050 0.037 0.000 0.856 434 N CB -0.341 38.151 38.487 0.008 0.000 0.993 434 N HN 0.479 nan 8.380 nan 0.000 0.426 435 A N 0.877 123.620 122.820 -0.129 0.000 2.014 435 A HA 0.133 4.465 4.320 0.020 0.000 0.218 435 A C 2.336 179.836 177.584 -0.138 0.000 1.163 435 A CA 1.448 53.314 52.037 -0.286 0.000 0.652 435 A CB -0.359 18.136 19.000 -0.842 0.000 0.808 435 A HN 0.319 nan 8.150 nan 0.000 0.449 436 A N 0.041 122.850 122.820 -0.018 0.000 1.854 436 A HA 0.041 4.373 4.320 0.020 0.000 0.214 436 A C 2.116 179.734 177.584 0.058 0.000 1.192 436 A CA 1.299 53.388 52.037 0.086 0.000 0.611 436 A CB -0.644 18.420 19.000 0.106 0.000 0.832 436 A HN 0.430 nan 8.150 nan 0.000 0.442 437 L N -0.486 120.772 121.223 0.058 0.000 2.042 437 L HA -0.245 4.107 4.340 0.020 0.000 0.210 437 L C 3.114 180.004 176.870 0.033 0.000 1.076 437 L CA 1.180 56.048 54.840 0.046 0.000 0.749 437 L CB -0.662 41.451 42.059 0.090 0.000 0.893 437 L HN 0.454 nan 8.230 nan 0.000 0.432 438 A N -0.661 122.179 122.820 0.033 0.000 1.908 438 A HA -0.232 4.100 4.320 0.020 0.000 0.218 438 A C 2.516 180.130 177.584 0.050 0.000 1.181 438 A CA 2.331 54.386 52.037 0.029 0.000 0.627 438 A CB -0.664 18.348 19.000 0.020 0.000 0.818 438 A HN 0.388 nan 8.150 nan 0.000 0.445 439 S N -0.565 115.193 115.700 0.096 0.000 2.383 439 S HA -0.016 4.466 4.470 0.020 0.000 0.227 439 S C 1.829 176.516 174.600 0.144 0.000 1.026 439 S CA 1.160 59.468 58.200 0.180 0.000 0.981 439 S CB -0.369 62.968 63.200 0.230 0.000 0.818 439 S HN 0.498 nan 8.310 nan 0.000 0.472 440 L N 0.911 122.179 121.223 0.076 0.000 2.027 440 L HA -0.091 4.261 4.340 0.020 0.000 0.206 440 L C 2.750 179.693 176.870 0.122 0.000 1.074 440 L CA 1.259 56.132 54.840 0.054 0.000 0.745 440 L CB -0.358 41.669 42.059 -0.053 0.000 0.898 440 L HN 0.249 nan 8.230 nan 0.000 0.433 441 R N 0.025 120.552 120.500 0.046 0.000 2.080 441 R HA -0.212 4.139 4.340 0.020 0.000 0.236 441 R C 2.288 178.591 176.300 0.005 0.000 1.137 441 R CA 1.664 57.778 56.100 0.022 0.000 0.943 441 R CB -0.308 29.989 30.300 -0.004 0.000 0.846 441 R HN 0.364 nan 8.270 nan 0.000 0.431 442 A N -0.001 122.781 122.820 -0.063 0.000 1.933 442 A HA -0.221 4.111 4.320 0.020 0.000 0.218 442 A C 1.906 179.346 177.584 -0.240 0.000 1.175 442 A CA 1.391 53.275 52.037 -0.254 0.000 0.628 442 A CB -1.052 17.617 19.000 -0.552 0.000 0.814 442 A HN 0.766 nan 8.150 nan 0.000 0.444 443 W N 0.217 121.381 121.300 -0.226 0.000 2.342 443 W HA -0.152 4.521 4.660 0.021 0.000 0.297 443 W C 1.717 178.221 176.519 -0.025 0.000 1.213 443 W CA 1.833 59.139 57.345 -0.066 0.000 1.251 443 W CB -0.207 29.260 29.460 0.012 0.000 1.136 443 W HN 0.300 nan 8.180 nan 0.000 0.526 444 L N 0.429 121.711 121.223 0.098 0.000 2.049 444 L HA -0.051 4.301 4.340 0.020 0.000 0.203 444 L C 2.306 179.122 176.870 -0.091 0.000 1.074 444 L CA 1.847 56.646 54.840 -0.068 0.000 0.749 444 L CB -0.840 41.263 42.059 0.073 0.000 0.907 444 L HN 0.021 nan 8.230 nan 0.000 0.439 445 L N -0.867 120.318 121.223 -0.063 0.000 2.465 445 L HA -0.071 4.281 4.340 0.020 0.000 0.224 445 L C 2.187 179.006 176.870 -0.085 0.000 1.145 445 L CA 0.608 55.415 54.840 -0.055 0.000 0.834 445 L CB -0.529 41.501 42.059 -0.048 0.000 0.944 445 L HN 0.251 nan 8.230 nan 0.000 0.451 446 S N -1.354 114.266 115.700 -0.134 0.000 2.446 446 S HA -0.053 4.429 4.470 0.020 0.000 0.225 446 S C 0.844 175.353 174.600 -0.153 0.000 1.016 446 S CA 0.282 58.405 58.200 -0.127 0.000 0.943 446 S CB -0.071 63.058 63.200 -0.118 0.000 0.786 446 S HN 0.413 nan 8.310 nan 0.000 0.508 447 Q N 1.585 121.254 119.800 -0.218 0.000 2.271 447 Q HA 0.081 4.433 4.340 0.020 0.000 0.273 447 Q C -1.796 174.078 176.000 -0.211 0.000 1.051 447 Q CA -1.448 54.200 55.803 -0.259 0.000 0.901 447 Q CB 0.721 29.244 28.738 -0.359 0.000 1.174 447 Q HN 0.111 nan 8.270 nan 0.000 0.385 448 P HA -0.247 nan 4.420 nan 0.000 0.219 448 P C 0.674 177.860 177.300 -0.190 0.000 1.146 448 P CA 1.247 64.255 63.100 -0.153 0.000 0.808 448 P CB 0.130 31.753 31.700 -0.129 0.000 0.779 449 Q N -2.249 117.353 119.800 -0.331 0.000 2.472 449 Q HA -0.110 4.242 4.340 0.020 0.000 0.208 449 Q C 0.677 176.443 176.000 -0.390 0.000 0.958 449 Q CA 1.169 56.726 55.803 -0.411 0.000 0.932 449 Q CB -0.416 27.983 28.738 -0.564 0.000 1.007 449 Q HN 0.262 nan 8.270 nan 0.000 0.508 450 Y N 0.932 121.167 120.300 -0.110 0.000 2.430 450 Y HA 0.132 4.694 4.550 0.020 0.000 0.254 450 Y C 1.731 177.581 175.900 -0.084 0.000 1.088 450 Y CA -0.108 57.932 58.100 -0.100 0.000 1.267 450 Y CB 0.128 38.509 38.460 -0.131 0.000 1.204 450 Y HN 0.339 nan 8.280 nan 0.000 0.515 451 E N 1.140 121.358 120.200 0.029 0.000 2.448 451 E HA -0.310 4.052 4.350 0.020 0.000 0.203 451 E C 1.686 178.289 176.600 0.005 0.000 1.046 451 E CA 1.231 57.632 56.400 0.001 0.000 0.871 451 E CB -0.227 29.455 29.700 -0.031 0.000 0.790 451 E HN 0.612 nan 8.360 nan 0.000 0.545 452 Q N 0.455 120.265 119.800 0.016 0.000 2.291 452 Q HA -0.141 4.211 4.340 0.020 0.000 0.206 452 Q C 1.559 177.568 176.000 0.015 0.000 0.976 452 Q CA 0.704 56.515 55.803 0.014 0.000 0.875 452 Q CB 0.110 28.860 28.738 0.019 0.000 0.927 452 Q HN 0.338 nan 8.270 nan 0.000 0.450 453 L N 0.030 121.266 121.223 0.023 0.000 2.478 453 L HA 0.093 4.445 4.340 0.020 0.000 0.223 453 L C 2.159 179.028 176.870 -0.001 0.000 1.140 453 L CA 1.227 56.072 54.840 0.008 0.000 0.842 453 L CB -0.848 41.209 42.059 -0.002 0.000 0.953 453 L HN 0.267 nan 8.230 nan 0.000 0.452 454 G N -1.233 107.566 108.800 -0.002 0.000 2.564 454 G HA2 -0.181 3.791 3.960 0.020 0.000 0.216 454 G HA3 -0.181 3.791 3.960 0.020 0.000 0.216 454 G C 0.723 175.621 174.900 -0.004 0.000 1.124 454 G CA 0.509 45.605 45.100 -0.006 0.000 0.764 454 G HN 0.437 nan 8.290 nan 0.000 0.550 455 S N 0.762 116.461 115.700 -0.002 0.000 3.363 455 S HA 0.447 4.929 4.470 0.020 0.000 0.267 455 S C 0.455 175.055 174.600 0.000 0.000 1.288 455 S CA -0.593 57.606 58.200 -0.001 0.000 0.948 455 S CB 0.743 63.943 63.200 -0.000 0.000 1.397 455 S HN 0.408 nan 8.310 nan 0.000 0.493 456 V N 0.230 120.145 119.914 0.001 0.000 3.503 456 V HA 0.708 4.840 4.120 0.020 0.000 0.294 456 V C 0.385 176.483 176.094 0.007 0.000 1.102 456 V CA -0.691 61.611 62.300 0.003 0.000 0.979 456 V CB 0.630 32.455 31.823 0.003 0.000 1.240 456 V HN 0.757 nan 8.190 nan 0.000 0.444 473 D N 1.067 121.465 120.400 -0.004 0.000 3.045 473 D HA 0.194 4.846 4.640 0.020 0.000 0.196 473 D C 0.304 176.719 176.300 0.190 0.000 1.520 473 D CA -0.007 54.047 54.000 0.092 0.000 1.466 473 D CB -0.281 40.605 40.800 0.144 0.000 1.152 473 D HN 0.247 nan 8.370 nan 0.000 0.254 474 F N -1.108 118.876 119.950 0.057 0.000 2.483 474 F HA 0.672 5.211 4.527 0.020 0.000 0.329 474 F C 1.678 177.520 175.800 0.070 0.000 1.064 474 F CA -1.542 56.506 58.000 0.080 0.000 0.986 474 F CB 0.110 39.190 39.000 0.132 0.000 1.218 474 F HN 0.070 nan 8.300 nan 0.000 0.484 475 F N 0.311 120.366 119.950 0.177 0.000 1.993 475 F HA -0.097 4.442 4.527 0.020 0.000 0.297 475 F C 0.985 176.760 175.800 -0.041 0.000 1.177 475 F CA 1.202 59.223 58.000 0.034 0.000 1.182 475 F CB -1.218 37.807 39.000 0.043 0.000 0.958 475 F HN 0.532 nan 8.300 nan 0.000 0.496 476 F N 1.275 120.977 119.950 -0.413 0.000 2.608 476 F HA 0.445 4.983 4.527 0.019 0.000 0.380 476 F C 0.837 176.507 175.800 -0.217 0.000 1.083 476 F CA -0.869 56.894 58.000 -0.395 0.000 1.266 476 F CB -0.060 38.523 39.000 -0.695 0.000 1.076 476 F HN 0.526 nan 8.300 nan 0.000 0.574 477 A N 5.118 127.548 122.820 -0.649 0.000 2.404 477 A HA 0.548 4.880 4.320 0.020 0.000 0.273 477 A C 0.519 177.686 177.584 -0.694 0.000 1.144 477 A CA 0.121 51.816 52.037 -0.570 0.000 0.806 477 A CB -0.685 18.033 19.000 -0.470 0.000 1.080 477 A HN 2.094 nan 8.150 nan 0.000 0.509 478 A N 3.335 125.973 122.820 -0.303 0.000 3.395 478 A HA -0.009 4.323 4.320 0.020 0.000 0.256 478 A C -1.750 175.858 177.584 0.039 0.000 1.332 478 A CA 0.281 52.255 52.037 -0.104 0.000 0.769 478 A CB -2.106 16.868 19.000 -0.045 0.000 1.016 478 A HN 0.597 nan 8.150 nan 0.000 0.503 479 P HA -0.001 nan 4.420 nan 0.000 0.217 479 P C 1.261 178.605 177.300 0.075 0.000 1.153 479 P CA 1.397 64.511 63.100 0.023 0.000 0.843 479 P CB -0.082 31.574 31.700 -0.072 0.000 0.794 480 N N 0.107 118.833 118.700 0.044 0.000 2.084 480 N HA -0.157 4.595 4.740 0.020 0.000 0.190 480 N C 1.597 177.161 175.510 0.089 0.000 1.030 480 N CA 1.178 54.259 53.050 0.050 0.000 0.849 480 N CB -0.581 37.921 38.487 0.025 0.000 1.012 480 N HN 0.124 nan 8.380 nan 0.000 0.423 481 E N -0.160 120.101 120.200 0.101 0.000 2.118 481 E HA -0.209 4.153 4.350 0.020 0.000 0.195 481 E C 1.534 178.229 176.600 0.159 0.000 0.992 481 E CA 0.989 57.456 56.400 0.111 0.000 0.804 481 E CB -0.306 29.462 29.700 0.112 0.000 0.741 481 E HN 0.535 nan 8.360 nan 0.000 0.458 482 Y N 0.140 120.501 120.300 0.101 0.000 2.314 482 Y HA -0.072 4.490 4.550 0.020 0.000 0.294 482 Y C 2.579 178.577 175.900 0.164 0.000 1.119 482 Y CA 2.048 60.224 58.100 0.126 0.000 1.179 482 Y CB -0.177 38.402 38.460 0.199 0.000 1.025 482 Y HN -0.001 nan 8.280 nan 0.000 0.541 483 R N 0.988 121.680 120.500 0.319 0.000 2.092 483 R HA -0.140 4.212 4.340 0.020 0.000 0.231 483 R C 2.057 178.453 176.300 0.160 0.000 1.119 483 R CA 1.729 58.037 56.100 0.347 0.000 0.970 483 R CB -1.341 29.117 30.300 0.263 0.000 0.864 483 R HN 0.657 nan 8.270 nan 0.000 0.440 484 E N 0.161 120.416 120.200 0.091 0.000 2.005 484 E HA -0.190 4.172 4.350 0.020 0.000 0.198 484 E C 2.230 178.820 176.600 -0.017 0.000 1.010 484 E CA 2.100 58.523 56.400 0.038 0.000 0.825 484 E CB -0.297 29.422 29.700 0.031 0.000 0.769 484 E HN 0.748 nan 8.360 nan 0.000 0.456 485 C N 0.700 119.965 119.300 -0.058 0.000 2.539 485 C HA 0.234 4.706 4.460 0.020 0.000 0.271 485 C C 2.497 177.369 174.990 -0.198 0.000 1.412 485 C CA -0.200 58.753 59.018 -0.109 0.000 1.729 485 C CB -0.986 26.700 27.740 -0.090 0.000 1.739 485 C HN 0.341 nan 8.230 nan 0.000 0.570 486 R N 1.167 121.522 120.500 -0.243 0.000 2.062 486 R HA -0.055 4.297 4.340 0.020 0.000 0.226 486 R C 2.247 178.526 176.300 -0.035 0.000 1.125 486 R CA 2.001 57.952 56.100 -0.248 0.000 0.966 486 R CB -0.650 29.462 30.300 -0.314 0.000 0.861 486 R HN 0.562 nan 8.270 nan 0.000 0.433 487 T N 2.132 116.686 114.554 -0.001 0.000 2.607 487 T HA -0.185 4.177 4.350 0.020 0.000 0.267 487 T C 1.856 176.552 174.700 -0.006 0.000 1.049 487 T CA 1.571 63.685 62.100 0.023 0.000 1.162 487 T CB -0.319 68.564 68.868 0.025 0.000 0.863 487 T HN 0.179 nan 8.240 nan 0.000 0.424 488 L N 0.190 121.385 121.223 -0.046 0.000 2.081 488 L HA -0.111 4.241 4.340 0.020 0.000 0.212 488 L C 2.371 179.163 176.870 -0.130 0.000 1.080 488 L CA 1.269 56.065 54.840 -0.073 0.000 0.754 488 L CB -0.431 41.587 42.059 -0.068 0.000 0.893 488 L HN 0.300 nan 8.230 nan 0.000 0.433 489 L N -2.154 118.965 121.223 -0.173 0.000 2.341 489 L HA -0.119 4.233 4.340 0.020 0.000 0.214 489 L C 2.173 178.861 176.870 -0.303 0.000 1.115 489 L CA 0.433 55.114 54.840 -0.265 0.000 0.820 489 L CB -0.349 41.514 42.059 -0.326 0.000 0.944 489 L HN 0.250 nan 8.230 nan 0.000 0.452 490 H N -0.635 118.336 119.070 -0.164 0.000 2.372 490 H HA 0.021 4.588 4.556 0.020 0.000 0.301 490 H C 2.341 177.600 175.328 -0.115 0.000 1.065 490 H CA 1.078 57.047 56.048 -0.131 0.000 1.364 490 H CB 0.161 29.859 29.762 -0.105 0.000 1.406 490 H HN 0.293 nan 8.280 nan 0.000 0.521 491 A N 0.874 123.700 122.820 0.010 0.000 1.940 491 A HA -0.181 4.151 4.320 0.020 0.000 0.219 491 A C 2.435 179.973 177.584 -0.078 0.000 1.176 491 A CA 1.630 53.651 52.037 -0.027 0.000 0.631 491 A CB -0.977 18.004 19.000 -0.031 0.000 0.814 491 A HN 0.485 nan 8.150 nan 0.000 0.446 492 A N -1.107 121.604 122.820 -0.182 0.000 1.968 492 A HA 0.089 4.421 4.320 0.020 0.000 0.217 492 A C 2.035 179.483 177.584 -0.228 0.000 1.169 492 A CA 1.533 53.364 52.037 -0.344 0.000 0.638 492 A CB -0.398 18.207 19.000 -0.658 0.000 0.812 492 A HN 0.551 nan 8.150 nan 0.000 0.446 493 L N 0.564 121.678 121.223 -0.180 0.000 2.240 493 L HA -0.023 4.329 4.340 0.020 0.000 0.211 493 L C 2.156 179.001 176.870 -0.041 0.000 1.106 493 L CA 2.167 56.922 54.840 -0.141 0.000 0.793 493 L CB -0.390 41.554 42.059 -0.191 0.000 0.927 493 L HN 0.672 nan 8.230 nan 0.000 0.446 494 E N -1.845 118.348 120.200 -0.011 0.000 2.489 494 E HA -0.109 4.253 4.350 0.020 0.000 0.193 494 E C 1.776 178.387 176.600 0.019 0.000 1.057 494 E CA 0.288 56.696 56.400 0.013 0.000 0.866 494 E CB -0.126 29.585 29.700 0.018 0.000 0.916 494 E HN 0.492 nan 8.360 nan 0.000 0.500 495 M N 0.525 120.139 119.600 0.024 0.000 2.248 495 M HA 0.048 4.540 4.480 0.020 0.000 0.265 495 M C 0.853 177.197 176.300 0.073 0.000 1.079 495 M CA 0.637 55.972 55.300 0.059 0.000 1.150 495 M CB 0.488 33.152 32.600 0.107 0.000 1.366 495 M HN -0.027 nan 8.290 nan 0.000 0.433 496 N N -0.244 118.504 118.700 0.080 0.000 2.790 496 N HA 0.222 4.974 4.740 0.020 0.000 0.256 496 N C -2.344 173.203 175.510 0.061 0.000 1.409 496 N CA -1.404 51.699 53.050 0.089 0.000 0.799 496 N CB 0.917 39.499 38.487 0.159 0.000 1.170 496 N HN -0.146 nan 8.380 nan 0.000 0.507 497 P HA -0.101 nan 4.420 nan 0.000 0.218 497 P C -0.219 177.166 177.300 0.142 0.000 1.150 497 P CA 1.569 64.714 63.100 0.075 0.000 0.841 497 P CB 0.289 32.029 31.700 0.067 0.000 0.784 498 N N -1.872 116.908 118.700 0.133 0.000 2.416 498 N HA 0.036 4.788 4.740 0.020 0.000 0.267 498 N C -0.565 175.050 175.510 0.176 0.000 1.294 498 N CA -0.240 52.921 53.050 0.184 0.000 0.891 498 N CB 0.011 38.562 38.487 0.106 0.000 1.238 498 N HN -0.045 nan 8.380 nan 0.000 0.508 499 D N 1.072 121.559 120.400 0.146 0.000 2.363 499 D HA 0.105 4.757 4.640 0.020 0.000 0.263 499 D C 1.044 177.466 176.300 0.203 0.000 1.258 499 D CA -0.069 54.019 54.000 0.148 0.000 0.907 499 D CB 1.018 41.909 40.800 0.153 0.000 1.107 499 D HN 0.320 nan 8.370 nan 0.000 0.495 500 A N 4.811 127.745 122.820 0.190 0.000 1.902 500 A HA -0.201 4.131 4.320 0.020 0.000 0.217 500 A C 1.906 179.579 177.584 0.149 0.000 1.181 500 A CA 1.063 53.208 52.037 0.179 0.000 0.623 500 A CB -0.256 18.797 19.000 0.089 0.000 0.818 500 A HN 0.580 nan 8.150 nan 0.000 0.443 501 Q N -0.415 119.487 119.800 0.170 0.000 2.291 501 Q HA 0.004 4.356 4.340 0.020 0.000 0.205 501 Q C 2.026 178.109 176.000 0.138 0.000 0.970 501 Q CA 0.737 56.654 55.803 0.190 0.000 0.876 501 Q CB -0.373 28.605 28.738 0.399 0.000 0.935 501 Q HN 0.733 nan 8.270 nan 0.000 0.455 502 L N -0.380 120.935 121.223 0.153 0.000 2.072 502 L HA -0.168 4.183 4.340 0.020 0.000 0.205 502 L C 2.368 179.111 176.870 -0.212 0.000 1.079 502 L CA 0.932 55.757 54.840 -0.024 0.000 0.752 502 L CB -0.411 41.577 42.059 -0.117 0.000 0.906 502 L HN 0.326 nan 8.230 nan 0.000 0.436 503 H N -0.381 118.654 119.070 -0.057 0.000 2.299 503 H HA -0.088 4.480 4.556 0.020 0.000 0.302 503 H C 2.294 177.551 175.328 -0.118 0.000 1.078 503 H CA 1.446 57.444 56.048 -0.084 0.000 1.323 503 H CB -0.170 29.560 29.762 -0.055 0.000 1.381 503 H HN 0.337 nan 8.280 nan 0.000 0.498 504 A N 0.804 123.625 122.820 0.002 0.000 1.948 504 A HA -0.199 4.133 4.320 0.020 0.000 0.220 504 A C 2.730 180.198 177.584 -0.193 0.000 1.177 504 A CA 2.022 54.007 52.037 -0.085 0.000 0.636 504 A CB -0.674 18.275 19.000 -0.084 0.000 0.815 504 A HN 0.327 nan 8.150 nan 0.000 0.449 505 S N -0.596 114.915 115.700 -0.315 0.000 2.383 505 S HA -0.020 4.462 4.470 0.020 0.000 0.227 505 S C 1.792 176.184 174.600 -0.347 0.000 1.026 505 S CA 1.166 59.103 58.200 -0.439 0.000 0.981 505 S CB -0.355 62.450 63.200 -0.658 0.000 0.818 505 S HN 0.522 nan 8.310 nan 0.000 0.472 506 L N 0.876 121.913 121.223 -0.309 0.000 2.093 506 L HA -0.061 4.291 4.340 0.020 0.000 0.208 506 L C 2.694 179.401 176.870 -0.271 0.000 1.085 506 L CA 1.119 55.728 54.840 -0.386 0.000 0.755 506 L CB -1.004 40.868 42.059 -0.312 0.000 0.904 506 L HN 0.417 nan 8.230 nan 0.000 0.435 507 G N -0.459 108.283 108.800 -0.096 0.000 2.446 507 G HA2 -0.240 3.732 3.960 0.020 0.000 0.217 507 G HA3 -0.240 3.732 3.960 0.020 0.000 0.217 507 G C 1.597 176.475 174.900 -0.036 0.000 1.168 507 G CA 0.975 46.075 45.100 -0.000 0.000 0.771 507 G HN 0.181 nan 8.290 nan 0.000 0.551 508 V N 0.796 120.643 119.914 -0.111 0.000 2.252 508 V HA -0.206 3.926 4.120 0.020 0.000 0.249 508 V C 2.754 178.779 176.094 -0.116 0.000 1.056 508 V CA 1.981 64.216 62.300 -0.108 0.000 1.022 508 V CB -0.544 31.183 31.823 -0.160 0.000 0.641 508 V HN 0.382 nan 8.190 nan 0.000 0.445 509 L N -1.048 120.045 121.223 -0.217 0.000 2.046 509 L HA -0.188 4.164 4.340 0.020 0.000 0.208 509 L C 2.256 179.048 176.870 -0.131 0.000 1.077 509 L CA 2.076 56.767 54.840 -0.248 0.000 0.747 509 L CB -0.603 41.167 42.059 -0.482 0.000 0.896 509 L HN 0.360 nan 8.230 nan 0.000 0.432 510 Y N -0.409 119.853 120.300 -0.063 0.000 2.509 510 Y HA -0.063 4.499 4.550 0.019 0.000 0.293 510 Y C 2.283 178.077 175.900 -0.178 0.000 1.133 510 Y CA 0.809 58.864 58.100 -0.075 0.000 1.283 510 Y CB -0.940 37.479 38.460 -0.068 0.000 1.001 510 Y HN 0.367 nan 8.280 nan 0.000 0.555 511 N N -0.419 118.296 118.700 0.025 0.000 2.216 511 N HA -0.101 4.651 4.740 0.020 0.000 0.183 511 N C 1.797 177.285 175.510 -0.036 0.000 1.017 511 N CA 0.588 53.650 53.050 0.019 0.000 0.861 511 N CB -0.285 38.289 38.487 0.145 0.000 0.986 511 N HN 0.238 nan 8.380 nan 0.000 0.428 512 L N 0.102 121.272 121.223 -0.089 0.000 2.141 512 L HA -0.075 4.277 4.340 0.020 0.000 0.209 512 L C 1.591 178.129 176.870 -0.553 0.000 1.094 512 L CA 1.183 55.888 54.840 -0.225 0.000 0.763 512 L CB -0.329 41.576 42.059 -0.257 0.000 0.908 512 L HN 0.329 nan 8.230 nan 0.000 0.437 513 S N -2.010 113.415 115.700 -0.458 0.000 2.556 513 S HA 0.029 4.511 4.470 0.020 0.000 0.216 513 S C 0.710 175.167 174.600 -0.238 0.000 0.970 513 S CA -0.166 57.758 58.200 -0.460 0.000 0.912 513 S CB 0.060 63.073 63.200 -0.312 0.000 0.790 513 S HN 0.513 nan 8.310 nan 0.000 0.504 514 N N 1.694 120.180 118.700 -0.357 0.000 2.815 514 N HA -0.116 4.636 4.740 0.020 0.000 0.249 514 N C -1.315 173.714 175.510 -0.801 0.000 1.114 514 N CA 0.534 53.197 53.050 -0.645 0.000 0.717 514 N CB -2.063 36.356 38.487 -0.113 0.000 1.074 514 N HN 0.513 nan 8.380 nan 0.000 0.555 515 N N 0.680 118.992 118.700 -0.646 0.000 3.228 515 N HA 0.149 4.901 4.740 0.020 0.000 0.289 515 N C 0.533 175.826 175.510 -0.361 0.000 1.419 515 N CA -0.188 52.624 53.050 -0.397 0.000 1.088 515 N CB -0.083 38.244 38.487 -0.266 0.000 1.357 515 N HN 0.284 nan 8.380 nan 0.000 0.504 516 Y N 0.083 120.382 120.300 -0.001 0.000 2.574 516 Y HA -0.142 4.419 4.550 0.019 0.000 0.294 516 Y C 1.703 177.587 175.900 -0.027 0.000 1.142 516 Y CA 0.361 58.462 58.100 0.001 0.000 1.314 516 Y CB -0.276 38.187 38.460 0.005 0.000 0.991 516 Y HN 0.366 nan 8.280 nan 0.000 0.555 517 D N -0.657 119.761 120.400 0.031 0.000 2.088 517 D HA -0.185 4.467 4.640 0.020 0.000 0.191 517 D C 1.975 178.235 176.300 -0.067 0.000 0.992 517 D CA 1.878 55.865 54.000 -0.022 0.000 0.831 517 D CB -0.687 40.078 40.800 -0.057 0.000 0.973 517 D HN 0.109 nan 8.370 nan 0.000 0.447 518 S N 0.020 115.612 115.700 -0.179 0.000 2.387 518 S HA 0.031 4.513 4.470 0.020 0.000 0.226 518 S C 2.180 176.763 174.600 -0.027 0.000 1.026 518 S CA 0.675 58.735 58.200 -0.235 0.000 0.972 518 S CB -0.497 62.252 63.200 -0.751 0.000 0.814 518 S HN 0.470 nan 8.310 nan 0.000 0.477 519 A N 1.938 124.785 122.820 0.045 0.000 1.892 519 A HA -0.029 4.303 4.320 0.020 0.000 0.218 519 A C 2.366 180.002 177.584 0.087 0.000 1.188 519 A CA 1.897 54.025 52.037 0.152 0.000 0.631 519 A CB -1.186 17.911 19.000 0.162 0.000 0.822 519 A HN 0.530 nan 8.150 nan 0.000 0.447 520 A N -0.450 122.407 122.820 0.061 0.000 1.972 520 A HA 0.198 4.530 4.320 0.020 0.000 0.219 520 A C 2.475 180.055 177.584 -0.007 0.000 1.169 520 A CA 1.991 54.041 52.037 0.022 0.000 0.635 520 A CB -0.925 18.088 19.000 0.021 0.000 0.810 520 A HN 1.055 nan 8.150 nan 0.000 0.446 521 A N 0.470 123.289 122.820 -0.002 0.000 1.858 521 A HA -0.222 4.110 4.320 0.020 0.000 0.216 521 A C 1.914 179.487 177.584 -0.018 0.000 1.190 521 A CA 1.931 53.959 52.037 -0.015 0.000 0.617 521 A CB -0.816 18.179 19.000 -0.009 0.000 0.827 521 A HN 0.640 nan 8.150 nan 0.000 0.443 522 N N -0.298 118.427 118.700 0.041 0.000 2.120 522 N HA -0.043 4.709 4.740 0.020 0.000 0.188 522 N C 1.536 177.041 175.510 -0.009 0.000 1.024 522 N CA 1.329 54.423 53.050 0.074 0.000 0.852 522 N CB -0.269 38.321 38.487 0.171 0.000 1.003 522 N HN 0.422 nan 8.380 nan 0.000 0.424 523 L N 0.153 121.365 121.223 -0.020 0.000 2.291 523 L HA 0.001 4.353 4.340 0.020 0.000 0.214 523 L C 2.374 179.151 176.870 -0.154 0.000 1.120 523 L CA 0.556 55.352 54.840 -0.073 0.000 0.799 523 L CB -0.102 41.925 42.059 -0.053 0.000 0.925 523 L HN 0.158 nan 8.230 nan 0.000 0.446 524 R N -0.128 120.288 120.500 -0.140 0.000 2.090 524 R HA -0.159 4.193 4.340 0.020 0.000 0.228 524 R C 2.384 178.559 176.300 -0.209 0.000 1.110 524 R CA 0.949 56.940 56.100 -0.181 0.000 0.973 524 R CB 0.043 30.271 30.300 -0.119 0.000 0.869 524 R HN 0.073 nan 8.270 nan 0.000 0.440 525 R N 0.390 120.754 120.500 -0.227 0.000 2.092 525 R HA 0.009 4.361 4.340 0.020 0.000 0.231 525 R C 1.838 177.952 176.300 -0.310 0.000 1.119 525 R CA 1.700 57.599 56.100 -0.334 0.000 0.970 525 R CB -0.453 29.485 30.300 -0.603 0.000 0.864 525 R HN 0.255 nan 8.270 nan 0.000 0.440 526 A N 0.594 123.275 122.820 -0.232 0.000 1.873 526 A HA -0.005 4.327 4.320 0.020 0.000 0.215 526 A C 1.058 178.536 177.584 -0.178 0.000 1.186 526 A CA 1.176 53.135 52.037 -0.130 0.000 0.616 526 A CB -1.051 17.915 19.000 -0.057 0.000 0.823 526 A HN 0.257 nan 8.150 nan 0.000 0.442 527 V N -3.463 116.271 119.914 -0.301 0.000 3.185 527 V HA 0.444 4.576 4.120 0.020 0.000 0.305 527 V C 0.618 176.544 176.094 -0.281 0.000 1.090 527 V CA 0.539 62.584 62.300 -0.426 0.000 1.107 527 V CB 1.175 32.404 31.823 -0.991 0.000 1.061 527 V HN 0.759 nan 8.190 nan 0.000 0.480 528 E N -0.889 119.201 120.200 -0.184 0.000 3.881 528 E HA -0.180 4.182 4.350 0.020 0.000 0.165 528 E C -0.161 176.410 176.600 -0.048 0.000 1.025 528 E CA 0.936 57.284 56.400 -0.087 0.000 2.665 528 E CB -1.022 28.612 29.700 -0.109 0.000 1.584 528 E HN 0.588 nan 8.360 nan 0.000 0.579 529 L N 3.433 124.618 121.223 -0.064 0.000 2.453 529 L HA 0.142 4.494 4.340 0.020 0.000 0.272 529 L C 0.502 177.353 176.870 -0.031 0.000 1.182 529 L CA 1.300 56.123 54.840 -0.028 0.000 0.858 529 L CB -0.458 41.588 42.059 -0.021 0.000 1.120 529 L HN 0.242 nan 8.230 nan 0.000 0.474 530 R N 2.327 122.830 120.500 0.005 0.000 3.079 530 R HA -0.148 4.204 4.340 0.020 0.000 0.254 530 R C -1.949 174.362 176.300 0.019 0.000 0.900 530 R CA 0.367 56.479 56.100 0.020 0.000 0.641 530 R CB -1.388 28.921 30.300 0.016 0.000 1.307 530 R HN 0.553 nan 8.270 nan 0.000 0.477 531 P HA 0.013 nan 4.420 nan 0.000 0.253 531 P C -0.096 177.434 177.300 0.383 0.000 1.260 531 P CA 0.570 63.788 63.100 0.197 0.000 0.800 531 P CB 0.404 32.222 31.700 0.198 0.000 1.162 532 D N -0.808 119.741 120.400 0.248 0.000 2.535 532 D HA 0.052 4.704 4.640 0.020 0.000 0.229 532 D C -0.170 176.267 176.300 0.228 0.000 1.238 532 D CA 0.044 54.189 54.000 0.242 0.000 0.824 532 D CB 0.348 41.234 40.800 0.144 0.000 1.045 532 D HN 0.065 nan 8.370 nan 0.000 0.500 533 D N 0.876 121.412 120.400 0.226 0.000 2.339 533 D HA 0.272 4.924 4.640 0.020 0.000 0.241 533 D C 1.106 177.589 176.300 0.305 0.000 1.183 533 D CA -0.263 53.849 54.000 0.186 0.000 0.859 533 D CB 1.530 42.385 40.800 0.092 0.000 1.067 533 D HN -0.011 nan 8.370 nan 0.000 0.484 534 A N 4.206 127.206 122.820 0.299 0.000 1.898 534 A HA -0.180 4.152 4.320 0.020 0.000 0.216 534 A C 1.940 179.790 177.584 0.444 0.000 1.181 534 A CA 1.122 53.400 52.037 0.401 0.000 0.620 534 A CB -0.361 18.861 19.000 0.371 0.000 0.819 534 A HN 0.711 nan 8.150 nan 0.000 0.442 535 Q N -1.116 118.875 119.800 0.318 0.000 2.112 535 Q HA -0.210 4.142 4.340 0.020 0.000 0.206 535 Q C 1.846 177.968 176.000 0.202 0.000 0.987 535 Q CA 1.521 57.488 55.803 0.273 0.000 0.858 535 Q CB -0.260 28.559 28.738 0.135 0.000 0.905 535 Q HN 0.511 nan 8.270 nan 0.000 0.420 536 L N -1.719 119.583 121.223 0.133 0.000 2.179 536 L HA -0.082 4.270 4.340 0.020 0.000 0.208 536 L C 1.625 178.487 176.870 -0.013 0.000 1.096 536 L CA 1.371 56.218 54.840 0.012 0.000 0.779 536 L CB -0.545 41.462 42.059 -0.086 0.000 0.922 536 L HN 0.292 nan 8.230 nan 0.000 0.443 537 W N -0.206 121.137 121.300 0.072 0.000 2.418 537 W HA -0.171 4.501 4.660 0.019 0.000 0.292 537 W C 2.610 179.161 176.519 0.052 0.000 1.213 537 W CA 1.220 58.593 57.345 0.046 0.000 1.283 537 W CB -0.307 29.184 29.460 0.052 0.000 1.119 537 W HN 0.249 nan 8.180 nan 0.000 0.542 538 N N 0.743 119.632 118.700 0.314 0.000 2.043 538 N HA -0.224 4.528 4.740 0.020 0.000 0.193 538 N C 1.754 177.390 175.510 0.210 0.000 1.037 538 N CA 2.128 55.326 53.050 0.246 0.000 0.851 538 N CB -0.263 38.265 38.487 0.069 0.000 1.027 538 N HN -0.121 nan 8.380 nan 0.000 0.422 539 K N 0.014 120.496 120.400 0.137 0.000 2.089 539 K HA -0.219 4.113 4.320 0.020 0.000 0.210 539 K C 2.399 179.033 176.600 0.056 0.000 1.048 539 K CA 1.832 58.168 56.287 0.083 0.000 0.926 539 K CB -1.377 31.146 32.500 0.037 0.000 0.714 539 K HN 0.369 nan 8.250 nan 0.000 0.448 540 L N 1.125 122.361 121.223 0.022 0.000 1.994 540 L HA -0.052 4.300 4.340 0.020 0.000 0.208 540 L C 2.819 179.656 176.870 -0.054 0.000 1.071 540 L CA 2.731 57.558 54.840 -0.022 0.000 0.745 540 L CB -2.358 39.665 42.059 -0.060 0.000 0.892 540 L HN 0.388 nan 8.230 nan 0.000 0.431 541 G N -0.811 107.927 108.800 -0.104 0.000 2.574 541 G HA2 -0.228 3.744 3.960 0.020 0.000 0.220 541 G HA3 -0.228 3.744 3.960 0.020 0.000 0.220 541 G C 1.953 176.716 174.900 -0.229 0.000 1.173 541 G CA 2.275 47.066 45.100 -0.515 0.000 0.772 541 G HN 1.205 nan 8.290 nan 0.000 0.585 542 A N -0.377 122.511 122.820 0.112 0.000 1.930 542 A HA 0.061 4.393 4.320 0.020 0.000 0.217 542 A C 2.545 180.140 177.584 0.017 0.000 1.175 542 A CA 2.380 54.497 52.037 0.133 0.000 0.627 542 A CB -0.824 18.267 19.000 0.152 0.000 0.815 542 A HN 0.331 nan 8.150 nan 0.000 0.443 543 T N 0.606 115.178 114.554 0.031 0.000 2.652 543 T HA -0.136 4.226 4.350 0.020 0.000 0.267 543 T C 1.843 176.523 174.700 -0.033 0.000 1.039 543 T CA 1.572 63.712 62.100 0.067 0.000 1.153 543 T CB -0.447 68.486 68.868 0.110 0.000 0.863 543 T HN 0.335 nan 8.240 nan 0.000 0.428 544 L N 0.721 121.907 121.223 -0.062 0.000 2.013 544 L HA -0.187 4.165 4.340 0.020 0.000 0.212 544 L C 2.999 179.783 176.870 -0.144 0.000 1.073 544 L CA 1.570 56.351 54.840 -0.097 0.000 0.753 544 L CB -0.650 41.336 42.059 -0.122 0.000 0.890 544 L HN 0.267 nan 8.230 nan 0.000 0.432 545 A N -0.167 122.561 122.820 -0.153 0.000 1.902 545 A HA -0.226 4.106 4.320 0.020 0.000 0.217 545 A C 2.056 179.527 177.584 -0.189 0.000 1.181 545 A CA 1.995 53.952 52.037 -0.134 0.000 0.623 545 A CB -0.637 18.335 19.000 -0.047 0.000 0.818 545 A HN 0.484 nan 8.150 nan 0.000 0.443 546 N N 0.125 118.649 118.700 -0.293 0.000 2.166 546 N HA -0.102 4.650 4.740 0.020 0.000 0.186 546 N C 1.525 176.586 175.510 -0.749 0.000 1.019 546 N CA 1.386 54.108 53.050 -0.547 0.000 0.856 546 N CB -0.536 37.482 38.487 -0.782 0.000 0.993 546 N HN 0.474 nan 8.380 nan 0.000 0.426 547 G N -0.224 108.206 108.800 -0.617 0.000 3.327 547 G HA2 0.034 4.006 3.960 0.020 0.000 0.240 547 G HA3 0.034 4.006 3.960 0.020 0.000 0.240 547 G C 0.172 175.005 174.900 -0.110 0.000 1.222 547 G CA -0.306 44.641 45.100 -0.255 0.000 0.871 547 G HN 0.285 nan 8.290 nan 0.000 0.525 548 N N -1.016 117.601 118.700 -0.138 0.000 2.829 548 N HA -0.152 4.600 4.740 0.020 0.000 0.250 548 N C 0.509 175.981 175.510 -0.065 0.000 1.090 548 N CA 0.561 53.562 53.050 -0.081 0.000 0.781 548 N CB -0.565 37.896 38.487 -0.044 0.000 1.124 548 N HN 0.444 nan 8.380 nan 0.000 0.559 549 R N -0.027 120.426 120.500 -0.080 0.000 3.301 549 R HA 0.201 4.553 4.340 0.020 0.000 0.286 549 R C -1.786 174.454 176.300 -0.099 0.000 1.386 549 R CA -1.426 54.630 56.100 -0.073 0.000 1.607 549 R CB 0.711 30.974 30.300 -0.062 0.000 1.305 549 R HN 0.194 nan 8.270 nan 0.000 0.637 550 P HA -0.179 nan 4.420 nan 0.000 0.218 550 P C 1.091 178.312 177.300 -0.133 0.000 1.149 550 P CA 0.945 63.974 63.100 -0.118 0.000 0.817 550 P CB 0.535 32.178 31.700 -0.095 0.000 0.785 551 Q N 1.060 120.803 119.800 -0.094 0.000 1.967 551 Q HA -0.225 4.127 4.340 0.020 0.000 0.210 551 Q C 2.296 178.236 176.000 -0.101 0.000 1.005 551 Q CA 2.110 57.864 55.803 -0.081 0.000 0.862 551 Q CB -1.007 27.701 28.738 -0.050 0.000 0.939 551 Q HN 0.296 nan 8.270 nan 0.000 0.417 552 E N -0.731 119.413 120.200 -0.095 0.000 2.070 552 E HA -0.268 4.094 4.350 0.020 0.000 0.197 552 E C 1.859 178.361 176.600 -0.163 0.000 1.004 552 E CA 0.955 57.296 56.400 -0.097 0.000 0.805 552 E CB -0.331 29.325 29.700 -0.074 0.000 0.744 552 E HN 0.464 nan 8.360 nan 0.000 0.451 553 A N 1.476 124.154 122.820 -0.237 0.000 1.881 553 A HA -0.267 4.065 4.320 0.020 0.000 0.219 553 A C 2.221 179.464 177.584 -0.568 0.000 1.215 553 A CA 1.745 53.501 52.037 -0.468 0.000 0.648 553 A CB -1.088 17.628 19.000 -0.473 0.000 0.832 553 A HN 0.229 nan 8.150 nan 0.000 0.455 554 L N -0.681 120.344 121.223 -0.330 0.000 2.137 554 L HA -0.289 4.063 4.340 0.020 0.000 0.213 554 L C 2.213 179.001 176.870 -0.137 0.000 1.085 554 L CA 1.675 56.403 54.840 -0.187 0.000 0.760 554 L CB -0.821 41.121 42.059 -0.195 0.000 0.893 554 L HN 0.422 nan 8.230 nan 0.000 0.434 555 D N 0.046 120.359 120.400 -0.145 0.000 2.078 555 D HA -0.167 4.485 4.640 0.020 0.000 0.193 555 D C 2.244 178.454 176.300 -0.150 0.000 0.990 555 D CA 1.623 55.551 54.000 -0.121 0.000 0.827 555 D CB -0.148 40.602 40.800 -0.085 0.000 0.975 555 D HN 0.325 nan 8.370 nan 0.000 0.451 556 A N 0.440 123.184 122.820 -0.126 0.000 1.940 556 A HA -0.227 4.105 4.320 0.020 0.000 0.219 556 A C 2.049 179.638 177.584 0.009 0.000 1.176 556 A CA 1.278 53.330 52.037 0.024 0.000 0.631 556 A CB -1.057 17.983 19.000 0.068 0.000 0.814 556 A HN 0.227 nan 8.150 nan 0.000 0.446 557 Y N 0.499 120.772 120.300 -0.046 0.000 2.293 557 Y HA -0.128 4.434 4.550 0.020 0.000 0.291 557 Y C 2.395 178.214 175.900 -0.136 0.000 1.137 557 Y CA 0.816 58.858 58.100 -0.096 0.000 1.202 557 Y CB -0.715 37.668 38.460 -0.128 0.000 0.990 557 Y HN 0.322 nan 8.280 nan 0.000 0.537 558 N N -0.141 118.549 118.700 -0.018 0.000 2.188 558 N HA -0.122 4.630 4.740 0.020 0.000 0.184 558 N C 1.977 177.376 175.510 -0.185 0.000 1.018 558 N CA 0.701 53.699 53.050 -0.086 0.000 0.858 558 N CB -0.135 38.295 38.487 -0.095 0.000 0.989 558 N HN 0.172 nan 8.380 nan 0.000 0.426 559 R N 1.165 121.441 120.500 -0.373 0.000 2.096 559 R HA 0.028 4.380 4.340 0.020 0.000 0.235 559 R C 2.007 178.068 176.300 -0.398 0.000 1.127 559 R CA 0.989 56.712 56.100 -0.629 0.000 0.968 559 R CB -0.912 28.455 30.300 -1.556 0.000 0.861 559 R HN 0.222 nan 8.270 nan 0.000 0.440 560 A N 0.998 123.706 122.820 -0.186 0.000 1.883 560 A HA -0.113 4.219 4.320 0.020 0.000 0.217 560 A C 2.302 179.929 177.584 0.071 0.000 1.186 560 A CA 1.180 53.251 52.037 0.056 0.000 0.624 560 A CB -0.574 18.493 19.000 0.112 0.000 0.822 560 A HN 0.231 nan 8.150 nan 0.000 0.444 561 L N -0.663 120.567 121.223 0.011 0.000 2.376 561 L HA -0.103 4.249 4.340 0.020 0.000 0.219 561 L C 1.712 178.591 176.870 0.015 0.000 1.133 561 L CA 0.865 55.724 54.840 0.032 0.000 0.816 561 L CB -0.577 41.484 42.059 0.004 0.000 0.933 561 L HN 0.366 nan 8.230 nan 0.000 0.449 562 D N 0.470 120.851 120.400 -0.031 0.000 2.178 562 D HA -0.091 4.561 4.640 0.020 0.000 0.202 562 D C 2.169 178.468 176.300 -0.002 0.000 0.974 562 D CA 1.208 55.186 54.000 -0.036 0.000 0.841 562 D CB 0.347 41.092 40.800 -0.091 0.000 0.953 562 D HN 0.352 nan 8.370 nan 0.000 0.478 563 I N -0.148 120.435 120.570 0.022 0.000 2.385 563 I HA -0.088 4.094 4.170 0.020 0.000 0.244 563 I C 0.806 176.973 176.117 0.083 0.000 1.089 563 I CA 0.394 61.732 61.300 0.063 0.000 1.410 563 I CB 0.184 38.248 38.000 0.106 0.000 1.117 563 I HN -0.210 nan 8.210 nan 0.000 0.429 564 N N 0.879 119.655 118.700 0.126 0.000 2.776 564 N HA 0.231 4.983 4.740 0.020 0.000 0.245 564 N C -2.144 173.447 175.510 0.134 0.000 1.121 564 N CA -2.153 50.971 53.050 0.123 0.000 0.852 564 N CB 1.103 39.661 38.487 0.118 0.000 1.142 564 N HN -0.144 nan 8.380 nan 0.000 0.514 565 P HA 0.061 nan 4.420 nan 0.000 0.229 565 P C 0.198 177.546 177.300 0.080 0.000 1.150 565 P CA 0.752 63.892 63.100 0.068 0.000 0.765 565 P CB 0.217 31.944 31.700 0.045 0.000 0.783 566 G N -1.235 107.624 108.800 0.098 0.000 4.876 566 G HA2 0.159 4.131 3.960 0.020 0.000 0.304 566 G HA3 0.159 4.131 3.960 0.020 0.000 0.304 566 G C -1.501 173.480 174.900 0.135 0.000 1.396 566 G CA -0.064 45.094 45.100 0.096 0.000 0.978 566 G HN 0.198 nan 8.290 nan 0.000 0.565 567 Y N 2.033 122.342 120.300 0.016 0.000 2.402 567 Y HA 0.324 4.886 4.550 0.019 0.000 0.332 567 Y C 0.715 176.616 175.900 0.003 0.000 0.960 567 Y CA -0.930 57.179 58.100 0.015 0.000 1.228 567 Y CB 1.615 40.089 38.460 0.023 0.000 1.120 567 Y HN -0.006 nan 8.280 nan 0.000 0.491 568 V N 5.415 125.488 119.914 0.265 0.000 2.323 568 V HA -0.172 3.960 4.120 0.020 0.000 0.244 568 V C 1.394 177.541 176.094 0.087 0.000 1.041 568 V CA 1.196 63.570 62.300 0.123 0.000 1.025 568 V CB -0.443 31.421 31.823 0.068 0.000 0.656 568 V HN 0.690 nan 8.190 nan 0.000 0.451 569 R N -0.408 120.161 120.500 0.115 0.000 2.740 569 R HA 0.086 4.438 4.340 0.020 0.000 0.263 569 R C 0.989 177.196 176.300 -0.155 0.000 0.997 569 R CA 0.951 57.074 56.100 0.038 0.000 1.108 569 R CB 0.386 30.753 30.300 0.111 0.000 0.969 569 R HN 0.075 nan 8.270 nan 0.000 0.431 570 V N 1.477 121.218 119.914 -0.287 0.000 0.492 570 V HA -0.469 3.663 4.120 0.020 0.000 0.092 570 V C 1.740 177.595 176.094 -0.398 0.000 2.354 570 V CA 2.041 64.012 62.300 -0.548 0.000 3.624 570 V CB -1.548 29.880 31.823 -0.658 0.000 0.908 570 V HN 0.901 nan 8.190 nan 0.000 0.952 571 M N -1.079 118.410 119.600 -0.185 0.000 2.080 571 M HA -0.169 4.323 4.480 0.020 0.000 0.260 571 M C 1.828 178.082 176.300 -0.076 0.000 1.068 571 M CA 3.029 58.269 55.300 -0.100 0.000 1.109 571 M CB -0.369 32.215 32.600 -0.027 0.000 1.342 571 M HN 0.710 nan 8.290 nan 0.000 0.405 572 Y N 0.864 121.079 120.300 -0.142 0.000 2.145 572 Y HA -0.272 4.289 4.550 0.019 0.000 0.286 572 Y C 2.050 177.868 175.900 -0.137 0.000 1.145 572 Y CA 1.765 59.813 58.100 -0.087 0.000 1.148 572 Y CB -0.394 38.026 38.460 -0.067 0.000 0.981 572 Y HN 0.248 nan 8.280 nan 0.000 0.507 573 N N 0.219 118.762 118.700 -0.261 0.000 2.272 573 N HA -0.187 4.565 4.740 0.020 0.000 0.185 573 N C 1.707 176.876 175.510 -0.569 0.000 1.014 573 N CA 1.742 54.487 53.050 -0.507 0.000 0.870 573 N CB -0.312 37.728 38.487 -0.744 0.000 0.975 573 N HN 0.522 nan 8.380 nan 0.000 0.433 574 M N -0.365 118.930 119.600 -0.508 0.000 2.254 574 M HA 0.011 4.503 4.480 0.020 0.000 0.265 574 M C 2.049 178.258 176.300 -0.152 0.000 1.066 574 M CA 0.786 55.907 55.300 -0.299 0.000 1.123 574 M CB -0.006 32.481 32.600 -0.188 0.000 1.388 574 M HN 0.103 nan 8.290 nan 0.000 0.425 575 A N -0.064 122.693 122.820 -0.105 0.000 1.898 575 A HA -0.082 4.250 4.320 0.020 0.000 0.216 575 A C 2.142 179.766 177.584 0.067 0.000 1.181 575 A CA 1.351 53.408 52.037 0.034 0.000 0.620 575 A CB -0.881 18.130 19.000 0.018 0.000 0.819 575 A HN 0.282 nan 8.150 nan 0.000 0.442 576 V N -0.280 119.551 119.914 -0.138 0.000 2.490 576 V HA -0.205 3.927 4.120 0.020 0.000 0.250 576 V C 2.699 178.760 176.094 -0.055 0.000 1.061 576 V CA 2.295 64.506 62.300 -0.148 0.000 1.064 576 V CB -0.717 30.884 31.823 -0.370 0.000 0.670 576 V HN 0.534 nan 8.190 nan 0.000 0.461 577 S N -1.707 113.946 115.700 -0.078 0.000 2.377 577 S HA -0.073 4.409 4.470 0.020 0.000 0.223 577 S C 1.899 176.454 174.600 -0.074 0.000 1.030 577 S CA 0.872 59.019 58.200 -0.089 0.000 0.970 577 S CB -0.301 62.828 63.200 -0.119 0.000 0.830 577 S HN 0.570 nan 8.310 nan 0.000 0.473 578 Y N 1.721 121.993 120.300 -0.047 0.000 2.224 578 Y HA -0.083 4.479 4.550 0.019 0.000 0.289 578 Y C 2.945 178.740 175.900 -0.176 0.000 1.146 578 Y CA 0.689 58.732 58.100 -0.096 0.000 1.182 578 Y CB -0.960 37.450 38.460 -0.083 0.000 0.983 578 Y HN 0.279 nan 8.280 nan 0.000 0.524 579 S N 0.073 115.809 115.700 0.060 0.000 2.368 579 S HA -0.164 4.318 4.470 0.020 0.000 0.224 579 S C 1.898 176.451 174.600 -0.078 0.000 1.029 579 S CA 1.444 59.638 58.200 -0.010 0.000 0.988 579 S CB -0.284 63.110 63.200 0.322 0.000 0.838 579 S HN 0.456 nan 8.310 nan 0.000 0.462 580 N N 1.255 119.949 118.700 -0.010 0.000 2.364 580 N HA 0.054 4.806 4.740 0.020 0.000 0.183 580 N C 1.258 176.737 175.510 -0.052 0.000 1.022 580 N CA 1.058 54.098 53.050 -0.016 0.000 0.883 580 N CB -0.373 38.103 38.487 -0.018 0.000 0.965 580 N HN 0.568 nan 8.380 nan 0.000 0.438 581 M N -0.356 119.194 119.600 -0.083 0.000 2.494 581 M HA 0.170 4.662 4.480 0.020 0.000 0.232 581 M C -0.012 176.194 176.300 -0.155 0.000 1.137 581 M CA 0.020 55.273 55.300 -0.078 0.000 1.012 581 M CB 0.116 32.699 32.600 -0.028 0.000 1.567 581 M HN -0.186 nan 8.290 nan 0.000 0.486 582 S N 1.847 117.338 115.700 -0.348 0.000 3.631 582 S HA -0.169 4.313 4.470 0.020 0.000 0.366 582 S C 0.030 174.325 174.600 -0.508 0.000 0.993 582 S CA 0.679 58.494 58.200 -0.641 0.000 1.167 582 S CB -1.495 61.640 63.200 -0.108 0.000 0.909 582 S HN 0.681 nan 8.310 nan 0.000 0.478 583 Q N -0.347 119.165 119.800 -0.480 0.000 2.706 583 Q HA 0.333 4.685 4.340 0.020 0.000 0.250 583 Q C 0.101 175.938 176.000 -0.271 0.000 1.120 583 Q CA -0.368 55.283 55.803 -0.253 0.000 0.972 583 Q CB 0.381 29.041 28.738 -0.130 0.000 1.173 583 Q HN 0.603 nan 8.270 nan 0.000 0.522 584 Y N 0.497 120.780 120.300 -0.027 0.000 2.395 584 Y HA -0.187 4.375 4.550 0.020 0.000 0.293 584 Y C 2.056 177.917 175.900 -0.066 0.000 1.123 584 Y CA 0.931 59.010 58.100 -0.035 0.000 1.227 584 Y CB 0.164 38.608 38.460 -0.026 0.000 1.012 584 Y HN 0.570 nan 8.280 nan 0.000 0.552 585 D N 0.741 121.164 120.400 0.037 0.000 2.106 585 D HA -0.229 4.423 4.640 0.020 0.000 0.191 585 D C 1.902 178.135 176.300 -0.112 0.000 0.997 585 D CA 1.569 55.553 54.000 -0.026 0.000 0.834 585 D CB -0.886 39.886 40.800 -0.048 0.000 0.956 585 D HN 0.335 nan 8.370 nan 0.000 0.448 586 L N 0.668 121.740 121.223 -0.251 0.000 1.994 586 L HA -0.121 4.231 4.340 0.020 0.000 0.208 586 L C 2.999 179.675 176.870 -0.323 0.000 1.071 586 L CA 1.386 55.932 54.840 -0.491 0.000 0.745 586 L CB -0.718 40.688 42.059 -1.088 0.000 0.892 586 L HN 0.095 nan 8.230 nan 0.000 0.431 587 A N 0.202 122.929 122.820 -0.155 0.000 1.903 587 A HA -0.312 4.020 4.320 0.020 0.000 0.219 587 A C 2.518 180.068 177.584 -0.057 0.000 1.191 587 A CA 2.363 54.410 52.037 0.016 0.000 0.638 587 A CB -0.951 18.082 19.000 0.054 0.000 0.823 587 A HN 0.459 nan 8.150 nan 0.000 0.451 588 A N -0.723 122.080 122.820 -0.028 0.000 1.877 588 A HA 0.003 4.335 4.320 0.020 0.000 0.216 588 A C 2.422 179.954 177.584 -0.087 0.000 1.186 588 A CA 3.260 55.321 52.037 0.039 0.000 0.620 588 A CB -1.079 18.021 19.000 0.166 0.000 0.822 588 A HN 0.834 nan 8.150 nan 0.000 0.443 589 K N -1.039 119.303 120.400 -0.096 0.000 2.032 589 K HA -0.196 4.136 4.320 0.020 0.000 0.209 589 K C 2.008 178.510 176.600 -0.164 0.000 1.048 589 K CA 1.948 58.154 56.287 -0.135 0.000 0.927 589 K CB -0.841 31.576 32.500 -0.139 0.000 0.712 589 K HN 0.578 nan 8.250 nan 0.000 0.441 590 Q N -0.683 119.044 119.800 -0.122 0.000 2.167 590 Q HA -0.010 4.342 4.340 0.020 0.000 0.202 590 Q C 2.175 178.094 176.000 -0.136 0.000 0.970 590 Q CA 1.165 56.920 55.803 -0.079 0.000 0.855 590 Q CB -0.198 28.566 28.738 0.044 0.000 0.911 590 Q HN 0.467 nan 8.270 nan 0.000 0.438 591 L N 0.015 121.106 121.223 -0.220 0.000 2.156 591 L HA -0.079 4.273 4.340 0.020 0.000 0.208 591 L C 2.095 178.681 176.870 -0.474 0.000 1.095 591 L CA 1.086 55.739 54.840 -0.311 0.000 0.770 591 L CB -0.462 41.349 42.059 -0.414 0.000 0.914 591 L HN -0.093 nan 8.230 nan 0.000 0.439 592 V N 0.221 119.796 119.914 -0.565 0.000 2.270 592 V HA -0.299 3.833 4.120 0.020 0.000 0.245 592 V C 3.168 179.101 176.094 -0.269 0.000 1.043 592 V CA 2.326 64.293 62.300 -0.556 0.000 1.014 592 V CB -1.358 30.168 31.823 -0.494 0.000 0.645 592 V HN 0.559 nan 8.190 nan 0.000 0.447 593 R N 0.288 120.675 120.500 -0.189 0.000 2.103 593 R HA -0.167 4.185 4.340 0.020 0.000 0.242 593 R C 2.298 178.583 176.300 -0.025 0.000 1.142 593 R CA 2.372 58.422 56.100 -0.083 0.000 0.960 593 R CB -1.594 28.657 30.300 -0.083 0.000 0.858 593 R HN 0.662 nan 8.270 nan 0.000 0.439 594 A N 0.551 123.324 122.820 -0.079 0.000 1.898 594 A HA 0.090 4.422 4.320 0.020 0.000 0.216 594 A C 2.469 180.008 177.584 -0.074 0.000 1.181 594 A CA 1.383 53.392 52.037 -0.046 0.000 0.620 594 A CB -0.211 18.776 19.000 -0.022 0.000 0.819 594 A HN 0.522 nan 8.150 nan 0.000 0.442 595 I N -2.089 118.372 120.570 -0.181 0.000 2.202 595 I HA -0.245 3.937 4.170 0.020 0.000 0.242 595 I C 2.442 178.509 176.117 -0.084 0.000 1.091 595 I CA 1.680 62.838 61.300 -0.237 0.000 1.368 595 I CB -0.448 37.226 38.000 -0.544 0.000 1.058 595 I HN 0.514 nan 8.210 nan 0.000 0.410 596 Y N 1.150 121.360 120.300 -0.148 0.000 2.053 596 Y HA -0.365 4.197 4.550 0.020 0.000 0.277 596 Y C 2.602 178.485 175.900 -0.027 0.000 1.159 596 Y CA 2.153 60.218 58.100 -0.059 0.000 1.125 596 Y CB -0.288 38.140 38.460 -0.054 0.000 0.969 596 Y HN 0.053 nan 8.280 nan 0.000 0.492 597 M N 0.200 119.837 119.600 0.063 0.000 2.374 597 M HA -0.178 4.314 4.480 0.020 0.000 0.264 597 M C 2.238 178.509 176.300 -0.048 0.000 1.067 597 M CA 1.425 56.726 55.300 0.002 0.000 1.103 597 M CB -0.263 32.386 32.600 0.082 0.000 1.402 597 M HN 0.418 nan 8.290 nan 0.000 0.444 598 Q N -0.458 119.314 119.800 -0.046 0.000 2.170 598 Q HA -0.077 4.275 4.340 0.020 0.000 0.203 598 Q C -0.163 175.810 176.000 -0.046 0.000 0.976 598 Q CA 0.936 56.717 55.803 -0.036 0.000 0.858 598 Q CB 0.287 29.004 28.738 -0.035 0.000 0.907 598 Q HN 0.412 nan 8.270 nan 0.000 0.433 613 T N -3.117 111.594 114.554 0.261 0.000 3.429 613 T HA 0.867 5.229 4.350 0.020 0.000 0.212 613 T C 0.850 175.653 174.700 0.172 0.000 0.980 613 T CA 2.283 64.511 62.100 0.213 0.000 1.201 613 T CB -0.273 68.707 68.868 0.186 0.000 1.289 613 T HN 2.702 nan 8.240 nan 0.000 0.346 614 R N 0.328 120.990 120.500 0.270 0.000 3.469 614 R HA 0.627 4.979 4.340 0.020 0.000 0.266 614 R C 1.183 177.624 176.300 0.235 0.000 0.896 614 R CA 0.471 56.680 56.100 0.181 0.000 0.778 614 R CB -0.937 29.402 30.300 0.066 0.000 1.659 614 R HN 0.985 nan 8.270 nan 0.000 0.457 615 S N -0.245 115.548 115.700 0.154 0.000 2.571 615 S HA -0.129 4.353 4.470 0.020 0.000 0.245 615 S C 1.939 176.659 174.600 0.201 0.000 0.976 615 S CA 2.019 60.322 58.200 0.172 0.000 0.954 615 S CB -0.446 62.820 63.200 0.110 0.000 0.756 615 S HN 0.841 nan 8.310 nan 0.000 0.535 616 M N 0.642 120.329 119.600 0.145 0.000 2.144 616 M HA 0.008 4.500 4.480 0.020 0.000 0.260 616 M C 1.444 177.789 176.300 0.075 0.000 1.067 616 M CA 1.741 57.100 55.300 0.099 0.000 1.095 616 M CB -0.597 31.957 32.600 -0.077 0.000 1.365 616 M HN 0.523 nan 8.290 nan 0.000 0.406 617 W N 0.332 121.712 121.300 0.134 0.000 2.388 617 W HA -0.140 4.529 4.660 0.015 0.000 0.294 617 W C 2.057 178.652 176.519 0.127 0.000 1.212 617 W CA 0.898 58.315 57.345 0.120 0.000 1.271 617 W CB -0.449 29.053 29.460 0.070 0.000 1.126 617 W HN 0.196 nan 8.180 nan 0.000 0.535 618 D N -0.303 120.311 120.400 0.358 0.000 2.123 618 D HA -0.218 4.434 4.640 0.020 0.000 0.196 618 D C 1.856 178.337 176.300 0.302 0.000 0.992 618 D CA 1.309 55.471 54.000 0.271 0.000 0.833 618 D CB -0.836 40.101 40.800 0.229 0.000 0.954 618 D HN 0.035 nan 8.370 nan 0.000 0.455 619 F N 0.910 120.952 119.950 0.153 0.000 2.102 619 F HA -0.165 4.373 4.527 0.018 0.000 0.298 619 F C 2.032 177.930 175.800 0.162 0.000 1.105 619 F CA 0.680 58.766 58.000 0.145 0.000 1.239 619 F CB -0.774 38.328 39.000 0.169 0.000 0.991 619 F HN -0.143 nan 8.300 nan 0.000 0.474 620 F N 1.533 121.382 119.950 -0.168 0.000 2.216 620 F HA -0.091 4.446 4.527 0.018 0.000 0.300 620 F C 2.604 178.315 175.800 -0.148 0.000 1.085 620 F CA 2.025 59.837 58.000 -0.313 0.000 1.326 620 F CB -1.206 37.568 39.000 -0.377 0.000 1.027 620 F HN -0.007 nan 8.300 nan 0.000 0.497 621 R N 1.335 121.808 120.500 -0.045 0.000 2.092 621 R HA -0.121 4.231 4.340 0.020 0.000 0.231 621 R C 2.131 178.368 176.300 -0.105 0.000 1.119 621 R CA 1.947 57.981 56.100 -0.110 0.000 0.970 621 R CB -1.816 28.483 30.300 -0.001 0.000 0.864 621 R HN 0.629 nan 8.270 nan 0.000 0.440 622 M N -0.314 119.276 119.600 -0.018 0.000 2.492 622 M HA 0.180 4.672 4.480 0.020 0.000 0.262 622 M C 2.065 178.305 176.300 -0.101 0.000 1.090 622 M CA 1.409 56.702 55.300 -0.012 0.000 1.110 622 M CB -0.266 32.390 32.600 0.093 0.000 1.407 622 M HN 0.195 nan 8.290 nan 0.000 0.470 623 L N 0.559 121.681 121.223 -0.168 0.000 2.023 623 L HA -0.115 4.237 4.340 0.020 0.000 0.205 623 L C 2.319 179.041 176.870 -0.246 0.000 1.073 623 L CA 0.638 55.357 54.840 -0.202 0.000 0.745 623 L CB -0.628 41.323 42.059 -0.179 0.000 0.900 623 L HN 0.288 nan 8.230 nan 0.000 0.435 624 L N 0.093 121.126 121.223 -0.316 0.000 2.265 624 L HA -0.182 4.170 4.340 0.020 0.000 0.215 624 L C 2.062 178.823 176.870 -0.181 0.000 1.117 624 L CA 1.417 56.095 54.840 -0.269 0.000 0.782 624 L CB -1.471 40.368 42.059 -0.367 0.000 0.914 624 L HN 0.320 nan 8.230 nan 0.000 0.441 625 N N -0.762 117.833 118.700 -0.174 0.000 2.081 625 N HA -0.160 4.592 4.740 0.020 0.000 0.191 625 N C 1.914 177.336 175.510 -0.147 0.000 1.053 625 N CA 1.319 54.294 53.050 -0.126 0.000 0.846 625 N CB -0.220 38.211 38.487 -0.094 0.000 1.032 625 N HN 0.057 nan 8.380 nan 0.000 0.431 626 V N 0.647 120.430 119.914 -0.218 0.000 2.688 626 V HA -0.141 3.991 4.120 0.020 0.000 0.256 626 V C 1.870 177.808 176.094 -0.259 0.000 1.084 626 V CA 1.416 63.547 62.300 -0.282 0.000 1.103 626 V CB -0.464 31.060 31.823 -0.498 0.000 0.688 626 V HN 0.460 nan 8.190 nan 0.000 0.480 627 M N -0.645 118.816 119.600 -0.231 0.000 2.630 627 M HA 0.032 4.524 4.480 0.020 0.000 0.254 627 M C 0.852 177.105 176.300 -0.080 0.000 1.092 627 M CA 0.770 55.992 55.300 -0.131 0.000 1.087 627 M CB -0.289 32.249 32.600 -0.103 0.000 1.453 627 M HN 0.517 nan 8.290 nan 0.000 0.509 628 N N 0.663 119.314 118.700 -0.083 0.000 2.758 628 N HA -0.152 4.600 4.740 0.020 0.000 0.248 628 N C -0.363 175.122 175.510 -0.041 0.000 1.076 628 N CA 0.594 53.612 53.050 -0.053 0.000 0.696 628 N CB -0.882 37.582 38.487 -0.038 0.000 0.979 628 N HN 0.495 nan 8.380 nan 0.000 0.550 629 R N 0.041 120.511 120.500 -0.051 0.000 2.335 629 R HA 0.426 4.778 4.340 0.020 0.000 0.302 629 R C -2.089 174.190 176.300 -0.035 0.000 1.147 629 R CA -1.423 54.655 56.100 -0.037 0.000 1.111 629 R CB 0.175 30.455 30.300 -0.034 0.000 1.122 629 R HN -0.006 nan 8.270 nan 0.000 0.557 630 P HA -0.141 nan 4.420 nan 0.000 0.217 630 P C 0.121 177.421 177.300 -0.001 0.000 1.151 630 P CA 0.834 63.928 63.100 -0.010 0.000 0.828 630 P CB 0.172 31.869 31.700 -0.004 0.000 0.788 631 D N 0.007 120.404 120.400 -0.005 0.000 2.369 631 D HA -0.033 4.619 4.640 0.020 0.000 0.241 631 D C 1.369 177.665 176.300 -0.007 0.000 1.271 631 D CA -0.037 53.961 54.000 -0.005 0.000 0.942 631 D CB 0.704 41.496 40.800 -0.013 0.000 1.129 631 D HN 0.019 nan 8.370 nan 0.000 0.476 632 L N -1.343 119.874 121.223 -0.009 0.000 3.370 632 L HA -0.394 3.958 4.340 0.020 0.000 0.308 632 L C 2.288 179.202 176.870 0.072 0.000 4.222 632 L CA 1.701 56.559 54.840 0.030 0.000 1.163 632 L CB -1.808 40.290 42.059 0.064 0.000 3.373 632 L HN 0.353 nan 8.230 nan 0.000 0.809 633 V N 0.197 120.107 119.914 -0.005 0.000 2.380 633 V HA -0.309 3.823 4.120 0.020 0.000 0.251 633 V C 2.909 178.994 176.094 -0.015 0.000 1.063 633 V CA 2.984 65.255 62.300 -0.048 0.000 1.055 633 V CB -1.038 30.756 31.823 -0.047 0.000 0.657 633 V HN 0.723 nan 8.190 nan 0.000 0.455 634 E N 0.841 121.070 120.200 0.048 0.000 2.153 634 E HA -0.150 4.212 4.350 0.020 0.000 0.194 634 E C 1.715 178.402 176.600 0.146 0.000 0.988 634 E CA 1.655 58.129 56.400 0.123 0.000 0.811 634 E CB -0.540 29.210 29.700 0.083 0.000 0.746 634 E HN 0.804 nan 8.360 nan 0.000 0.466 635 L N -1.176 120.092 121.223 0.075 0.000 2.872 635 L HA 0.385 4.737 4.340 0.020 0.000 0.245 635 L C 1.945 178.875 176.870 0.101 0.000 1.211 635 L CA 0.893 55.779 54.840 0.077 0.000 1.013 635 L CB -0.349 41.719 42.059 0.015 0.000 1.326 635 L HN 0.107 nan 8.230 nan 0.000 0.525 636 T N -4.337 110.207 114.554 -0.017 0.000 3.055 636 T HA -0.073 4.289 4.350 0.020 0.000 0.265 636 T C 1.440 175.847 174.700 -0.489 0.000 1.111 636 T CA 0.951 63.002 62.100 -0.082 0.000 1.118 636 T CB -0.604 68.219 68.868 -0.075 0.000 0.909 636 T HN 0.396 nan 8.240 nan 0.000 0.501 637 Y N 2.115 122.340 120.300 -0.125 0.000 2.516 637 Y HA 0.541 5.101 4.550 0.016 0.000 0.291 637 Y C 1.780 177.546 175.900 -0.223 0.000 1.131 637 Y CA -0.639 57.345 58.100 -0.193 0.000 1.281 637 Y CB -0.654 37.752 38.460 -0.090 0.000 1.013 637 Y HN 0.355 nan 8.280 nan 0.000 0.554 638 A N 1.474 124.258 122.820 -0.061 0.000 2.371 638 A HA 0.099 4.431 4.320 0.020 0.000 0.257 638 A C 1.522 178.982 177.584 -0.207 0.000 1.089 638 A CA -0.481 51.513 52.037 -0.071 0.000 0.794 638 A CB 0.441 19.446 19.000 0.008 0.000 1.029 638 A HN 0.427 nan 8.150 nan 0.000 0.488 639 Q N 1.949 121.675 119.800 -0.123 0.000 2.248 639 Q HA -0.173 4.179 4.340 0.020 0.000 0.208 639 Q C -0.260 175.808 176.000 0.114 0.000 0.984 639 Q CA 1.132 56.890 55.803 -0.074 0.000 0.875 639 Q CB -0.613 28.143 28.738 0.029 0.000 0.910 639 Q HN 0.666 nan 8.270 nan 0.000 0.433 640 N N 1.605 120.395 118.700 0.151 0.000 2.416 640 N HA 0.020 4.772 4.740 0.020 0.000 0.265 640 N C 0.368 176.199 175.510 0.535 0.000 1.195 640 N CA 0.073 53.295 53.050 0.287 0.000 0.943 640 N CB 1.731 40.332 38.487 0.190 0.000 1.115 640 N HN 0.043 nan 8.380 nan 0.000 0.481 641 V N 3.532 123.767 119.914 0.535 0.000 3.217 641 V HA -0.156 3.976 4.120 0.020 0.000 0.264 641 V C 2.346 178.727 176.094 0.478 0.000 1.135 641 V CA 2.198 64.827 62.300 0.548 0.000 1.142 641 V CB -0.470 31.547 31.823 0.323 0.000 0.754 641 V HN 0.802 nan 8.190 nan 0.000 0.484 642 E N 1.156 121.562 120.200 0.342 0.000 2.048 642 E HA -0.293 4.069 4.350 0.020 0.000 0.202 642 E C 0.490 177.192 176.600 0.170 0.000 1.021 642 E CA 2.122 58.655 56.400 0.222 0.000 0.825 642 E CB -2.566 27.231 29.700 0.162 0.000 0.756 642 E HN 0.731 nan 8.360 nan 0.000 0.454 643 P HA -0.005 nan 4.420 nan 0.000 0.218 643 P C 0.006 177.269 177.300 -0.062 0.000 1.149 643 P CA 0.422 63.485 63.100 -0.061 0.000 0.817 643 P CB -0.215 31.339 31.700 -0.243 0.000 0.785 644 F N 0.863 120.890 119.950 0.128 0.000 2.574 644 F HA 0.153 4.692 4.527 0.020 0.000 0.332 644 F C 1.110 176.953 175.800 0.071 0.000 1.289 644 F CA -0.507 57.567 58.000 0.123 0.000 1.029 644 F CB -1.001 38.103 39.000 0.174 0.000 1.346 644 F HN -0.106 nan 8.300 nan 0.000 0.647 645 A N 5.059 127.979 122.820 0.167 0.000 2.279 645 A HA 0.524 4.855 4.320 0.020 0.000 0.306 645 A C 0.923 178.571 177.584 0.107 0.000 1.300 645 A CA -0.527 51.597 52.037 0.144 0.000 0.925 645 A CB 0.287 19.376 19.000 0.149 0.000 1.152 645 A HN 0.749 nan 8.150 nan 0.000 0.544 646 K N 0.556 120.966 120.400 0.017 0.000 2.591 646 K HA 0.305 4.637 4.320 0.020 0.000 0.207 646 K C 0.158 176.528 176.600 -0.383 0.000 1.711 646 K CA 0.699 56.935 56.287 -0.084 0.000 1.059 646 K CB 0.102 32.570 32.500 -0.054 0.000 1.449 646 K HN 0.702 nan 8.250 nan 0.000 0.605 647 E N 1.611 121.557 120.200 -0.425 0.000 2.288 647 E HA 0.696 5.058 4.350 0.020 0.000 0.268 647 E C -1.254 175.010 176.600 -0.560 0.000 0.885 647 E CA -0.967 55.032 56.400 -0.668 0.000 0.767 647 E CB 1.034 30.512 29.700 -0.370 0.000 1.220 647 E HN 0.267 nan 8.360 nan 0.000 0.427 648 F N -0.953 118.948 119.950 -0.081 0.000 2.596 648 F HA 0.915 5.454 4.527 0.020 0.000 0.311 648 F C 0.495 176.242 175.800 -0.090 0.000 1.116 648 F CA -0.541 57.408 58.000 -0.085 0.000 0.957 648 F CB 1.978 40.950 39.000 -0.047 0.000 1.250 648 F HN 1.125 nan 8.300 nan 0.000 0.444 649 G N 0.000 108.852 108.800 0.087 0.000 5.446 649 G HA2 0.000 3.972 3.960 0.020 0.000 0.244 649 G HA3 0.000 3.972 3.960 0.020 0.000 0.244 649 G CA 0.000 45.119 45.100 0.031 0.000 0.502 649 G HN 0.000 nan 8.290 nan 0.000 0.925