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 3aag_1_B DATA FIRST_RESID 436 DATA SEQUENCE NEASLLNQLX NIANREDYVV TWWDYGYPVR YYSDVXTLVD GGXHLGXDNF DATA SEQUENCE FPSFALSXDE QAAANXARLS VEYTEXSXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXFLASL SXPDFXIDTP XTRDIYLYXP ARXSLIFSTV ASFSFXXXXX DATA SEQUENCE XXXXXPFTFS TAYPLDVXNG EIYLSNGVVL SDDFRSFXIG XXVVSVNSIV DATA SEQUENCE EINSIXQGEY XITPIDDXAQ FYIFYLXDSA IPYAQFILXD XTXFNSAYVQ DATA SEQUENCE XFFLGNYXXN LFDLVINSRD AXVFXLXI 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 436 N HA 0.000 nan 4.740 nan 0.000 0.220 436 N C 0.000 175.516 175.510 0.010 0.000 1.280 436 N CA 0.000 53.050 53.050 0.000 0.000 0.885 436 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 437 E N -0.171 120.048 120.200 0.032 0.000 2.170 437 E HA 0.246 4.596 4.350 -0.001 0.000 0.191 437 E C 1.728 178.341 176.600 0.022 0.000 0.981 437 E CA 1.516 57.952 56.400 0.061 0.000 0.830 437 E CB -0.887 28.881 29.700 0.113 0.000 0.775 437 E HN 0.692 nan 8.360 nan 0.000 0.470 438 A N 1.872 124.662 122.820 -0.051 0.000 1.849 438 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 438 A C 2.807 180.158 177.584 -0.389 0.000 1.202 438 A CA 3.410 55.199 52.037 -0.413 0.000 0.629 438 A CB -0.970 17.737 19.000 -0.488 0.000 0.834 438 A HN 0.870 nan 8.150 nan 0.000 0.447 439 S N -0.140 115.425 115.700 -0.226 0.000 2.368 439 S HA -0.140 4.330 4.470 -0.001 0.000 0.225 439 S C 1.965 176.512 174.600 -0.087 0.000 1.030 439 S CA 1.419 59.529 58.200 -0.150 0.000 0.999 439 S CB -0.834 62.309 63.200 -0.094 0.000 0.844 439 S HN 0.511 nan 8.310 nan 0.000 0.459 440 L N 0.562 121.755 121.223 -0.050 0.000 2.127 440 L HA 0.090 4.430 4.340 -0.001 0.000 0.211 440 L C 1.998 178.856 176.870 -0.020 0.000 1.089 440 L CA 1.340 56.176 54.840 -0.007 0.000 0.757 440 L CB -0.221 41.860 42.059 0.038 0.000 0.899 440 L HN 0.336 nan 8.230 nan 0.000 0.434 441 L N -0.329 120.871 121.223 -0.038 0.000 2.591 441 L HA -0.004 4.336 4.340 -0.001 0.000 0.228 441 L C 1.565 178.430 176.870 -0.009 0.000 1.133 441 L CA -0.187 54.630 54.840 -0.037 0.000 0.880 441 L CB -0.461 41.618 42.059 0.032 0.000 1.033 441 L HN 0.311 nan 8.230 nan 0.000 0.450 442 N N -0.090 118.588 118.700 -0.038 0.000 2.220 442 N HA -0.153 4.587 4.740 -0.001 0.000 0.182 442 N C 1.716 177.210 175.510 -0.026 0.000 1.023 442 N CA 0.647 53.679 53.050 -0.030 0.000 0.856 442 N CB -0.119 38.332 38.487 -0.060 0.000 0.997 442 N HN 0.258 nan 8.380 nan 0.000 0.429 443 Q N 0.239 120.025 119.800 -0.024 0.000 2.152 443 Q HA -0.136 4.204 4.340 -0.001 0.000 0.206 443 Q C 0.757 176.746 176.000 -0.019 0.000 0.985 443 Q CA 0.843 56.640 55.803 -0.010 0.000 0.863 443 Q CB -0.004 28.738 28.738 0.006 0.000 0.904 443 Q HN 0.266 nan 8.270 nan 0.000 0.422 447 I N 1.274 121.846 120.570 0.003 0.000 2.479 447 I HA -0.137 4.032 4.170 -0.001 0.000 0.258 447 I C 0.878 177.047 176.117 0.088 0.000 1.165 447 I CA 1.130 62.467 61.300 0.061 0.000 1.422 447 I CB -0.484 37.579 38.000 0.105 0.000 1.087 447 I HN 0.267 nan 8.210 nan 0.000 0.441 448 A N 0.542 123.321 122.820 -0.069 0.000 2.313 448 A HA 0.663 4.983 4.320 -0.001 0.000 0.323 448 A C -0.282 177.285 177.584 -0.029 0.000 1.133 448 A CA -0.649 51.328 52.037 -0.100 0.000 0.847 448 A CB 1.032 19.628 19.000 -0.673 0.000 1.308 448 A HN 0.094 nan 8.150 nan 0.000 0.475 449 N N -0.953 117.767 118.700 0.033 0.000 2.402 449 N HA 0.375 5.115 4.740 -0.001 0.000 0.294 449 N C 0.186 175.708 175.510 0.020 0.000 1.203 449 N CA -0.658 52.410 53.050 0.030 0.000 0.838 449 N CB 1.521 40.043 38.487 0.059 0.000 1.306 449 N HN 0.511 nan 8.380 nan 0.000 0.510 450 R N 0.939 121.444 120.500 0.009 0.000 2.293 450 R HA -0.074 4.266 4.340 -0.001 0.000 0.219 450 R C 1.294 177.603 176.300 0.016 0.000 1.091 450 R CA 1.242 57.339 56.100 -0.005 0.000 1.004 450 R CB -0.529 29.766 30.300 -0.010 0.000 0.865 450 R HN 0.790 nan 8.270 nan 0.000 0.469 451 E N 0.560 120.793 120.200 0.055 0.000 2.451 451 E HA 0.097 4.447 4.350 -0.001 0.000 0.194 451 E C -0.608 176.096 176.600 0.174 0.000 1.027 451 E CA 0.023 56.483 56.400 0.099 0.000 0.914 451 E CB -0.074 29.682 29.700 0.092 0.000 1.054 451 E HN 0.169 nan 8.360 nan 0.000 0.461 452 D N -0.832 119.663 120.400 0.159 0.000 2.198 452 D HA 0.472 5.112 4.640 -0.001 0.000 0.247 452 D C -0.945 175.515 176.300 0.265 0.000 1.010 452 D CA -0.469 53.696 54.000 0.274 0.000 0.880 452 D CB 0.951 41.933 40.800 0.304 0.000 1.209 452 D HN 0.249 nan 8.370 nan 0.000 0.451 453 Y N 0.117 120.539 120.300 0.203 0.000 2.352 453 Y HA 0.409 4.959 4.550 -0.001 0.000 0.326 453 Y C 0.372 176.426 175.900 0.257 0.000 1.166 453 Y CA -0.676 57.531 58.100 0.179 0.000 1.182 453 Y CB 1.572 40.121 38.460 0.149 0.000 1.216 453 Y HN 0.008 nan 8.280 nan 0.000 0.474 454 V N 4.570 124.644 119.914 0.268 0.000 2.315 454 V HA 0.130 4.250 4.120 -0.001 0.000 0.265 454 V C -0.526 175.725 176.094 0.262 0.000 1.019 454 V CA -0.894 61.573 62.300 0.278 0.000 0.824 454 V CB 1.007 32.909 31.823 0.132 0.000 1.072 454 V HN 0.578 nan 8.190 nan 0.000 0.448 455 V N 4.633 124.732 119.914 0.309 0.000 2.557 455 V HA 0.512 4.632 4.120 -0.001 0.000 0.301 455 V C 0.186 176.429 176.094 0.249 0.000 1.026 455 V CA 1.832 64.299 62.300 0.278 0.000 1.137 455 V CB 0.918 32.907 31.823 0.276 0.000 0.917 455 V HN 0.974 nan 8.190 nan 0.000 0.484 456 T N 6.484 121.185 114.554 0.245 0.000 2.722 456 T HA 0.172 4.521 4.350 -0.001 0.000 0.314 456 T C -0.975 173.903 174.700 0.297 0.000 1.675 456 T CA -0.513 61.752 62.100 0.276 0.000 1.003 456 T CB 0.579 69.656 68.868 0.348 0.000 1.602 456 T HN 0.959 nan 8.240 nan 0.000 0.496 457 W N 3.749 125.095 121.300 0.075 0.000 2.226 457 W HA 0.089 4.749 4.660 0.000 0.000 0.352 457 W C 1.599 178.011 176.519 -0.179 0.000 1.277 457 W CA -0.045 57.223 57.345 -0.128 0.000 1.305 457 W CB 0.361 29.580 29.460 -0.401 0.000 1.193 457 W HN 0.836 nan 8.180 nan 0.000 0.596 458 W N 2.343 123.088 121.300 -0.925 0.000 2.402 458 W HA -0.143 4.517 4.660 -0.000 0.000 0.286 458 W C 1.027 177.203 176.519 -0.572 0.000 1.221 458 W CA 1.321 58.234 57.345 -0.719 0.000 1.257 458 W CB -1.088 27.843 29.460 -0.882 0.000 1.120 458 W HN 0.308 nan 8.180 nan 0.000 0.551 459 D N 0.461 119.817 120.400 -1.740 0.000 2.271 459 D HA -0.214 4.425 4.640 -0.001 0.000 0.207 459 D C 1.244 177.158 176.300 -0.645 0.000 0.983 459 D CA 1.754 54.909 54.000 -1.409 0.000 0.878 459 D CB -0.376 39.580 40.800 -1.408 0.000 0.920 459 D HN 0.177 nan 8.370 nan 0.000 0.479 460 Y N -0.887 119.285 120.300 -0.213 0.000 2.444 460 Y HA 0.347 4.897 4.550 -0.000 0.000 0.249 460 Y C 2.197 178.076 175.900 -0.035 0.000 1.134 460 Y CA -0.222 57.855 58.100 -0.039 0.000 1.261 460 Y CB -0.446 38.085 38.460 0.119 0.000 1.143 460 Y HN -0.108 nan 8.280 nan 0.000 0.523 461 G N -0.120 108.693 108.800 0.021 0.000 2.587 461 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.217 461 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.217 461 G C 1.529 176.453 174.900 0.040 0.000 1.240 461 G CA 1.021 46.113 45.100 -0.013 0.000 0.794 461 G HN 0.449 nan 8.290 nan 0.000 0.580 462 Y N 1.876 122.176 120.300 0.000 0.000 2.207 462 Y HA -0.139 4.410 4.550 -0.001 0.000 0.287 462 Y C 0.628 176.489 175.900 -0.065 0.000 1.156 462 Y CA 1.162 59.254 58.100 -0.013 0.000 1.182 462 Y CB -0.380 38.077 38.460 -0.004 0.000 0.979 462 Y HN 0.338 nan 8.280 nan 0.000 0.521 463 P HA -0.104 nan 4.420 nan 0.000 0.214 463 P C 1.663 178.849 177.300 -0.190 0.000 1.162 463 P CA 1.406 64.368 63.100 -0.229 0.000 0.871 463 P CB -0.110 31.496 31.700 -0.157 0.000 0.783 464 V N 0.543 120.399 119.914 -0.096 0.000 2.469 464 V HA -0.149 3.971 4.120 -0.001 0.000 0.251 464 V C 2.298 178.365 176.094 -0.045 0.000 1.064 464 V CA 1.363 63.589 62.300 -0.124 0.000 1.066 464 V CB -1.315 30.418 31.823 -0.151 0.000 0.667 464 V HN 0.110 nan 8.190 nan 0.000 0.461 465 R N -1.473 119.035 120.500 0.013 0.000 4.779 465 R HA 0.136 4.475 4.340 -0.001 0.000 0.217 465 R C 0.341 176.697 176.300 0.094 0.000 1.934 465 R CA 0.187 56.311 56.100 0.040 0.000 1.623 465 R CB -0.128 30.220 30.300 0.080 0.000 1.364 465 R HN 0.720 nan 8.270 nan 0.000 0.799 466 Y N -2.107 118.131 120.300 -0.103 0.000 2.747 466 Y HA -0.089 4.460 4.550 -0.001 0.000 0.112 466 Y C 0.571 176.458 175.900 -0.021 0.000 0.976 466 Y CA -0.332 57.694 58.100 -0.123 0.000 1.856 466 Y CB 0.041 38.330 38.460 -0.285 0.000 1.206 466 Y HN 0.060 nan 8.280 nan 0.000 0.203 467 Y N 0.707 121.265 120.300 0.431 0.000 2.241 467 Y HA -0.235 4.314 4.550 -0.000 0.000 0.286 467 Y C 2.129 178.056 175.900 0.044 0.000 1.166 467 Y CA 1.323 59.537 58.100 0.190 0.000 1.203 467 Y CB -0.022 38.449 38.460 0.018 0.000 0.977 467 Y HN 0.127 nan 8.280 nan 0.000 0.529 468 S N -1.159 114.622 115.700 0.135 0.000 2.502 468 S HA -0.077 4.392 4.470 -0.001 0.000 0.215 468 S C 0.386 174.972 174.600 -0.024 0.000 1.009 468 S CA 0.414 58.614 58.200 0.000 0.000 0.908 468 S CB -0.148 62.996 63.200 -0.094 0.000 0.801 468 S HN 0.615 nan 8.310 nan 0.000 0.505 469 D N 2.348 122.748 120.400 -0.001 0.000 2.745 469 D HA -0.172 4.468 4.640 -0.001 0.000 0.225 469 D C 0.141 176.402 176.300 -0.064 0.000 1.212 469 D CA 0.762 54.737 54.000 -0.042 0.000 0.632 469 D CB -1.990 38.771 40.800 -0.064 0.000 0.994 469 D HN 0.357 nan 8.370 nan 0.000 0.407 473 L N 0.183 121.449 121.223 0.071 0.000 2.609 473 L HA 0.543 4.883 4.340 -0.001 0.000 0.230 473 L C 0.434 177.319 176.870 0.026 0.000 1.064 473 L CA 0.287 55.191 54.840 0.107 0.000 0.873 473 L CB 0.442 42.604 42.059 0.171 0.000 1.139 473 L HN 0.822 nan 8.230 nan 0.000 0.490 474 V N -3.935 115.978 119.914 -0.003 0.000 2.733 474 V HA 0.656 4.776 4.120 -0.001 0.000 0.306 474 V C -1.217 174.805 176.094 -0.120 0.000 1.084 474 V CA -0.873 61.395 62.300 -0.052 0.000 0.905 474 V CB 2.347 34.145 31.823 -0.042 0.000 1.010 474 V HN -0.081 nan 8.190 nan 0.000 0.424 475 D N 2.789 123.051 120.400 -0.230 0.000 2.525 475 D HA 0.497 5.137 4.640 -0.001 0.000 0.249 475 D C 1.200 177.184 176.300 -0.527 0.000 1.072 475 D CA 0.085 53.746 54.000 -0.565 0.000 1.067 475 D CB 2.460 42.752 40.800 -0.846 0.000 1.282 475 D HN 0.717 nan 8.370 nan 0.000 0.587 476 G N -0.150 108.086 108.800 -0.940 0.000 2.446 476 G HA2 -0.061 3.898 3.960 -0.001 0.000 0.217 476 G HA3 -0.061 3.898 3.960 -0.001 0.000 0.217 476 G C 0.782 175.615 174.900 -0.110 0.000 1.168 476 G CA 1.146 46.133 45.100 -0.187 0.000 0.771 476 G HN 0.450 nan 8.290 nan 0.000 0.551 480 L N 0.940 122.019 121.223 -0.240 0.000 2.416 480 L HA 0.666 5.005 4.340 -0.001 0.000 0.263 480 L C 1.632 178.525 176.870 0.038 0.000 1.065 480 L CA -0.533 54.214 54.840 -0.155 0.000 0.798 480 L CB 0.690 42.677 42.059 -0.119 0.000 1.267 480 L HN 0.582 nan 8.230 nan 0.000 0.467 484 N N -0.089 118.830 118.700 0.365 0.000 2.402 484 N HA 0.036 4.776 4.740 -0.001 0.000 0.174 484 N C 1.495 177.350 175.510 0.575 0.000 1.027 484 N CA 0.287 53.561 53.050 0.374 0.000 0.891 484 N CB -0.190 38.530 38.487 0.388 0.000 1.016 484 N HN 0.194 nan 8.380 nan 0.000 0.439 485 F N 1.030 121.288 119.950 0.513 0.000 2.176 485 F HA -0.239 4.287 4.527 -0.001 0.000 0.301 485 F C 1.470 177.402 175.800 0.219 0.000 1.071 485 F CA 1.397 59.598 58.000 0.336 0.000 1.289 485 F CB -0.295 38.751 39.000 0.076 0.000 1.028 485 F HN -0.098 nan 8.300 nan 0.000 0.494 486 F N 0.153 120.303 119.950 0.334 0.000 2.179 486 F HA 0.083 4.610 4.527 -0.000 0.000 0.292 486 F C -0.272 175.616 175.800 0.147 0.000 1.089 486 F CA 0.704 58.842 58.000 0.230 0.000 1.295 486 F CB -2.241 36.906 39.000 0.246 0.000 1.041 486 F HN -0.050 nan 8.300 nan 0.000 0.487 487 P HA -0.208 nan 4.420 nan 0.000 0.213 487 P C 1.942 179.361 177.300 0.198 0.000 1.170 487 P CA 2.236 65.502 63.100 0.277 0.000 0.898 487 P CB -0.222 31.656 31.700 0.296 0.000 0.787 488 S N -1.363 114.453 115.700 0.193 0.000 2.401 488 S HA -0.288 4.181 4.470 -0.001 0.000 0.236 488 S C 1.854 176.402 174.600 -0.086 0.000 1.058 488 S CA 1.847 60.059 58.200 0.021 0.000 1.151 488 S CB -1.418 61.811 63.200 0.049 0.000 1.049 488 S HN 0.041 nan 8.310 nan 0.000 0.432 489 F N 2.180 121.922 119.950 -0.346 0.000 2.087 489 F HA -0.182 4.345 4.527 -0.001 0.000 0.299 489 F C 2.439 178.145 175.800 -0.157 0.000 1.100 489 F CA 1.905 59.675 58.000 -0.384 0.000 1.226 489 F CB -0.879 37.740 39.000 -0.635 0.000 0.983 489 F HN 0.325 nan 8.300 nan 0.000 0.479 490 A N -0.256 122.660 122.820 0.161 0.000 2.067 490 A HA -0.077 4.243 4.320 -0.001 0.000 0.219 490 A C 2.166 179.775 177.584 0.041 0.000 1.158 490 A CA 1.580 53.710 52.037 0.155 0.000 0.661 490 A CB -0.796 18.334 19.000 0.216 0.000 0.801 490 A HN 0.525 nan 8.150 nan 0.000 0.452 491 L N -1.210 120.015 121.223 0.004 0.000 2.408 491 L HA 0.092 4.431 4.340 -0.001 0.000 0.215 491 L C 0.966 177.870 176.870 0.057 0.000 1.081 491 L CA 0.056 54.906 54.840 0.018 0.000 0.840 491 L CB -0.135 41.930 42.059 0.010 0.000 1.002 491 L HN 0.205 nan 8.230 nan 0.000 0.468 495 E N -0.373 119.856 120.200 0.049 0.000 2.021 495 E HA -0.227 4.122 4.350 -0.001 0.000 0.200 495 E C 2.407 179.125 176.600 0.198 0.000 1.015 495 E CA 3.754 60.235 56.400 0.135 0.000 0.824 495 E CB -0.857 28.935 29.700 0.154 0.000 0.762 495 E HN 0.529 nan 8.360 nan 0.000 0.454 496 Q N 0.446 120.335 119.800 0.149 0.000 1.956 496 Q HA -0.119 4.221 4.340 -0.001 0.000 0.208 496 Q C 2.516 178.615 176.000 0.164 0.000 0.998 496 Q CA 2.792 58.680 55.803 0.143 0.000 0.855 496 Q CB -1.662 27.145 28.738 0.115 0.000 0.928 496 Q HN 0.591 nan 8.270 nan 0.000 0.418 497 A N 0.656 123.576 122.820 0.166 0.000 2.131 497 A HA 0.222 4.542 4.320 -0.001 0.000 0.220 497 A C 2.621 180.391 177.584 0.310 0.000 1.158 497 A CA 1.947 54.148 52.037 0.273 0.000 0.665 497 A CB -0.835 18.354 19.000 0.314 0.000 0.795 497 A HN 1.284 nan 8.150 nan 0.000 0.460 498 A N -0.495 122.453 122.820 0.214 0.000 1.933 498 A HA 0.167 4.486 4.320 -0.001 0.000 0.218 498 A C 2.348 180.127 177.584 0.324 0.000 1.175 498 A CA 2.059 54.246 52.037 0.251 0.000 0.628 498 A CB -0.587 18.556 19.000 0.238 0.000 0.814 498 A HN 1.012 nan 8.150 nan 0.000 0.444 499 A N -0.782 122.206 122.820 0.281 0.000 1.942 499 A HA 0.156 4.475 4.320 -0.001 0.000 0.209 499 A C 1.196 178.814 177.584 0.056 0.000 1.214 499 A CA -0.005 52.112 52.037 0.134 0.000 0.686 499 A CB -0.288 18.645 19.000 -0.112 0.000 0.871 499 A HN 0.483 nan 8.150 nan 0.000 0.460 503 R N 0.668 121.167 120.500 -0.002 0.000 2.052 503 R HA 0.240 4.580 4.340 -0.001 0.000 0.224 503 R C 1.862 178.121 176.300 -0.068 0.000 1.149 503 R CA 1.630 57.705 56.100 -0.042 0.000 0.962 503 R CB -0.789 29.479 30.300 -0.053 0.000 0.856 503 R HN 0.509 nan 8.270 nan 0.000 0.433 504 L N 0.514 121.660 121.223 -0.128 0.000 2.456 504 L HA -0.201 4.138 4.340 -0.001 0.000 0.225 504 L C 1.699 178.380 176.870 -0.314 0.000 1.142 504 L CA 1.799 56.416 54.840 -0.372 0.000 0.796 504 L CB -0.212 41.661 42.059 -0.311 0.000 0.920 504 L HN 0.395 nan 8.230 nan 0.000 0.446 505 S N -2.149 113.527 115.700 -0.040 0.000 2.655 505 S HA -0.035 4.435 4.470 -0.001 0.000 0.231 505 S C 1.737 176.302 174.600 -0.059 0.000 1.044 505 S CA 0.575 58.824 58.200 0.081 0.000 0.910 505 S CB -0.162 63.233 63.200 0.325 0.000 0.833 505 S HN 0.195 nan 8.310 nan 0.000 0.581 506 V N 3.397 123.230 119.914 -0.136 0.000 2.250 506 V HA -0.180 3.940 4.120 -0.001 0.000 0.250 506 V C 2.777 178.640 176.094 -0.385 0.000 1.060 506 V CA 2.272 64.287 62.300 -0.476 0.000 1.030 506 V CB -0.789 30.781 31.823 -0.420 0.000 0.643 506 V HN 0.494 nan 8.190 nan 0.000 0.445 507 E N -0.420 119.715 120.200 -0.109 0.000 1.998 507 E HA -0.205 4.145 4.350 -0.001 0.000 0.196 507 E C 2.179 178.870 176.600 0.153 0.000 1.003 507 E CA 1.689 58.119 56.400 0.050 0.000 0.829 507 E CB -0.679 29.146 29.700 0.209 0.000 0.777 507 E HN 0.671 nan 8.360 nan 0.000 0.460 508 Y N 1.794 122.060 120.300 -0.057 0.000 2.365 508 Y HA -0.167 4.383 4.550 -0.001 0.000 0.287 508 Y C 2.579 178.442 175.900 -0.063 0.000 1.162 508 Y CA 1.105 59.185 58.100 -0.034 0.000 1.260 508 Y CB -1.350 37.114 38.460 0.007 0.000 0.976 508 Y HN 0.056 nan 8.280 nan 0.000 0.548 509 T N -0.670 113.920 114.554 0.061 0.000 2.674 509 T HA -0.112 4.238 4.350 -0.001 0.000 0.265 509 T C 0.991 175.723 174.700 0.052 0.000 1.039 509 T CA 0.855 62.961 62.100 0.011 0.000 1.150 509 T CB -0.148 68.724 68.868 0.007 0.000 0.864 509 T HN 0.152 nan 8.240 nan 0.000 0.427 542 L N 1.318 122.432 121.223 -0.182 0.000 2.585 542 L HA 0.487 4.826 4.340 -0.001 0.000 0.226 542 L C 2.306 179.225 176.870 0.083 0.000 1.113 542 L CA 1.231 56.008 54.840 -0.105 0.000 0.876 542 L CB -0.525 41.439 42.059 -0.158 0.000 1.072 542 L HN 0.452 nan 8.230 nan 0.000 0.468 543 A N -0.577 122.284 122.820 0.068 0.000 2.239 543 A HA -0.068 4.252 4.320 -0.001 0.000 0.209 543 A C 2.277 179.917 177.584 0.094 0.000 1.171 543 A CA 1.261 53.350 52.037 0.087 0.000 0.768 543 A CB -0.537 18.497 19.000 0.057 0.000 0.790 543 A HN 0.470 nan 8.150 nan 0.000 0.478 544 S N -0.402 115.351 115.700 0.088 0.000 2.446 544 S HA 0.005 4.474 4.470 -0.001 0.000 0.225 544 S C 1.230 175.939 174.600 0.182 0.000 1.016 544 S CA 0.820 59.050 58.200 0.050 0.000 0.943 544 S CB -0.415 62.736 63.200 -0.082 0.000 0.786 544 S HN 0.325 nan 8.310 nan 0.000 0.508 545 L N 1.848 123.234 121.223 0.272 0.000 2.610 545 L HA 0.293 4.632 4.340 -0.001 0.000 0.232 545 L C 0.992 178.018 176.870 0.260 0.000 1.149 545 L CA 0.303 55.367 54.840 0.373 0.000 0.872 545 L CB -0.764 41.490 42.059 0.326 0.000 0.992 545 L HN 0.138 nan 8.230 nan 0.000 0.447 549 D N -0.642 119.834 120.400 0.127 0.000 2.469 549 D HA 0.214 4.853 4.640 -0.001 0.000 0.213 549 D C -0.012 176.419 176.300 0.218 0.000 1.135 549 D CA -0.050 54.026 54.000 0.128 0.000 0.834 549 D CB 0.472 41.325 40.800 0.089 0.000 1.009 549 D HN 0.276 nan 8.370 nan 0.000 0.507 553 D N 4.910 125.235 120.400 -0.125 0.000 2.650 553 D HA 0.974 5.613 4.640 -0.001 0.000 0.255 553 D C -0.100 176.207 176.300 0.011 0.000 1.135 553 D CA 0.452 54.431 54.000 -0.035 0.000 1.099 553 D CB 2.059 42.869 40.800 0.017 0.000 1.273 553 D HN 1.567 nan 8.370 nan 0.000 0.628 554 T N -4.958 109.613 114.554 0.028 0.000 2.965 554 T HA 0.216 4.566 4.350 -0.001 0.000 0.293 554 T C -2.724 171.991 174.700 0.026 0.000 1.713 554 T CA -1.219 60.912 62.100 0.052 0.000 1.003 554 T CB -1.797 67.128 68.868 0.095 0.000 2.107 554 T HN 0.703 nan 8.240 nan 0.000 0.540 558 R N 0.274 120.806 120.500 0.053 0.000 2.739 558 R HA 0.758 5.097 4.340 -0.001 0.000 0.271 558 R C -2.407 173.953 176.300 0.099 0.000 1.010 558 R CA -0.754 55.409 56.100 0.104 0.000 0.897 558 R CB 0.953 31.347 30.300 0.157 0.000 1.236 558 R HN 0.298 nan 8.270 nan 0.000 0.466 559 D N 0.813 121.308 120.400 0.158 0.000 2.359 559 D HA 0.435 5.074 4.640 -0.001 0.000 0.230 559 D C -0.180 176.242 176.300 0.203 0.000 1.118 559 D CA -0.372 53.709 54.000 0.135 0.000 0.844 559 D CB 0.449 41.369 40.800 0.201 0.000 1.059 559 D HN 0.411 nan 8.370 nan 0.000 0.493 560 I N 3.148 123.741 120.570 0.039 0.000 2.440 560 I HA 0.281 4.450 4.170 -0.001 0.000 0.294 560 I C -0.455 175.643 176.117 -0.032 0.000 0.995 560 I CA -0.692 60.692 61.300 0.140 0.000 1.306 560 I CB 0.783 38.841 38.000 0.098 0.000 1.407 560 I HN 0.259 nan 8.210 nan 0.000 0.501 561 Y N 4.736 125.161 120.300 0.207 0.000 2.545 561 Y HA 0.533 5.082 4.550 -0.001 0.000 0.348 561 Y C -0.675 175.366 175.900 0.235 0.000 1.002 561 Y CA -0.931 57.297 58.100 0.213 0.000 1.039 561 Y CB 1.904 40.466 38.460 0.169 0.000 1.271 561 Y HN 0.300 nan 8.280 nan 0.000 0.467 562 L N 3.560 125.015 121.223 0.387 0.000 2.384 562 L HA 0.383 4.723 4.340 -0.001 0.000 0.261 562 L C -1.058 175.933 176.870 0.201 0.000 1.024 562 L CA -0.621 54.377 54.840 0.263 0.000 0.899 562 L CB -0.320 41.854 42.059 0.191 0.000 1.243 562 L HN 0.604 nan 8.230 nan 0.000 0.449 566 A N 0.894 123.334 122.820 -0.634 0.000 1.897 566 A HA -0.002 4.318 4.320 -0.001 0.000 0.215 566 A C 1.236 178.730 177.584 -0.149 0.000 1.181 566 A CA 1.472 53.275 52.037 -0.390 0.000 0.620 566 A CB -0.457 18.565 19.000 0.037 0.000 0.821 566 A HN 0.715 nan 8.150 nan 0.000 0.443 570 L N 0.743 122.078 121.223 0.187 0.000 2.599 570 L HA 0.421 4.761 4.340 -0.001 0.000 0.230 570 L C 0.677 177.590 176.870 0.072 0.000 1.141 570 L CA 0.814 55.732 54.840 0.131 0.000 0.877 570 L CB -0.178 41.928 42.059 0.078 0.000 1.009 570 L HN 0.347 nan 8.230 nan 0.000 0.447 571 I N -3.105 117.481 120.570 0.027 0.000 4.620 571 I HA -0.019 4.151 4.170 -0.001 0.000 0.347 571 I C 1.164 177.152 176.117 -0.215 0.000 1.302 571 I CA 0.080 61.314 61.300 -0.110 0.000 1.277 571 I CB 0.224 38.076 38.000 -0.247 0.000 1.566 571 I HN -0.105 nan 8.210 nan 0.000 0.547 572 F N 1.295 121.072 119.950 -0.288 0.000 2.307 572 F HA -0.181 4.346 4.527 -0.001 0.000 0.301 572 F C 2.384 177.954 175.800 -0.383 0.000 1.076 572 F CA 1.606 59.292 58.000 -0.524 0.000 1.383 572 F CB 0.003 38.557 39.000 -0.743 0.000 1.055 572 F HN 0.070 nan 8.300 nan 0.000 0.526 573 S N -0.713 114.912 115.700 -0.124 0.000 2.355 573 S HA -0.193 4.277 4.470 -0.001 0.000 0.222 573 S C 2.279 176.890 174.600 0.018 0.000 1.031 573 S CA 2.032 60.270 58.200 0.062 0.000 0.993 573 S CB -0.712 62.598 63.200 0.184 0.000 0.859 573 S HN 0.668 nan 8.310 nan 0.000 0.453 574 T N -0.441 114.058 114.554 -0.093 0.000 2.812 574 T HA 0.011 4.361 4.350 -0.001 0.000 0.264 574 T C 1.711 176.195 174.700 -0.360 0.000 1.042 574 T CA 1.322 63.389 62.100 -0.054 0.000 1.140 574 T CB -0.959 67.914 68.868 0.009 0.000 0.870 574 T HN 0.167 nan 8.240 nan 0.000 0.445 575 V N 1.827 121.232 119.914 -0.849 0.000 2.794 575 V HA -0.064 4.055 4.120 -0.001 0.000 0.260 575 V C 2.856 178.452 176.094 -0.829 0.000 1.103 575 V CA 1.595 63.106 62.300 -1.315 0.000 1.125 575 V CB -1.250 29.721 31.823 -1.419 0.000 0.702 575 V HN 0.780 nan 8.190 nan 0.000 0.494 576 A N -0.260 122.108 122.820 -0.754 0.000 2.229 576 A HA 0.082 4.402 4.320 -0.001 0.000 0.211 576 A C 2.073 179.376 177.584 -0.468 0.000 1.193 576 A CA 0.700 52.279 52.037 -0.764 0.000 0.879 576 A CB -0.108 18.165 19.000 -1.211 0.000 0.911 576 A HN 0.598 nan 8.150 nan 0.000 0.492 577 S N -0.971 114.685 115.700 -0.073 0.000 2.723 577 S HA 0.087 4.557 4.470 -0.001 0.000 0.231 577 S C 0.814 175.682 174.600 0.447 0.000 0.967 577 S CA 0.621 58.961 58.200 0.233 0.000 0.958 577 S CB -0.672 62.754 63.200 0.377 0.000 0.778 577 S HN 0.304 nan 8.310 nan 0.000 0.537 578 F N 1.531 121.471 119.950 -0.016 0.000 2.537 578 F HA 0.200 4.726 4.527 -0.001 0.000 0.275 578 F C 2.713 178.530 175.800 0.028 0.000 0.947 578 F CA -0.070 57.988 58.000 0.096 0.000 1.238 578 F CB -1.083 38.018 39.000 0.169 0.000 1.071 578 F HN 0.331 nan 8.300 nan 0.000 0.749 579 S N 1.274 116.993 115.700 0.033 0.000 2.378 579 S HA -0.301 4.168 4.470 -0.001 0.000 0.229 579 S C 1.329 175.940 174.600 0.018 0.000 1.052 579 S CA 0.739 58.839 58.200 -0.166 0.000 1.084 579 S CB -1.556 61.466 63.200 -0.296 0.000 0.950 579 S HN 0.133 nan 8.310 nan 0.000 0.440 592 F N 0.805 120.736 119.950 -0.032 0.000 2.607 592 F HA 0.685 5.212 4.527 -0.001 0.000 0.322 592 F C -1.289 174.553 175.800 0.071 0.000 1.176 592 F CA -0.312 57.702 58.000 0.025 0.000 0.977 592 F CB 1.818 40.798 39.000 -0.034 0.000 1.242 592 F HN -0.039 nan 8.300 nan 0.000 0.465 593 T N 2.598 117.160 114.554 0.014 0.000 2.848 593 T HA 0.677 5.027 4.350 -0.001 0.000 0.285 593 T C -1.683 173.129 174.700 0.188 0.000 0.995 593 T CA -0.522 61.539 62.100 -0.065 0.000 0.970 593 T CB 1.347 70.286 68.868 0.118 0.000 0.976 593 T HN 0.813 nan 8.240 nan 0.000 0.441 594 F N 3.175 123.094 119.950 -0.052 0.000 2.949 594 F HA 0.577 5.104 4.527 -0.001 0.000 0.376 594 F C -0.487 175.304 175.800 -0.015 0.000 1.205 594 F CA -0.444 57.591 58.000 0.058 0.000 1.155 594 F CB 1.284 40.441 39.000 0.262 0.000 1.495 594 F HN 0.712 nan 8.300 nan 0.000 0.551 595 S N 3.812 119.312 115.700 -0.333 0.000 2.498 595 S HA 0.526 4.995 4.470 -0.001 0.000 0.324 595 S C -0.282 174.114 174.600 -0.339 0.000 1.071 595 S CA -0.306 57.735 58.200 -0.266 0.000 1.113 595 S CB 0.508 63.555 63.200 -0.254 0.000 0.976 595 S HN 0.683 nan 8.310 nan 0.000 0.462 596 T N 2.463 116.885 114.554 -0.220 0.000 2.795 596 T HA 0.849 5.199 4.350 -0.001 0.000 0.282 596 T C -0.118 174.584 174.700 0.003 0.000 0.980 596 T CA -0.647 61.378 62.100 -0.126 0.000 1.012 596 T CB 1.407 70.256 68.868 -0.030 0.000 0.936 596 T HN 0.773 nan 8.240 nan 0.000 0.457 597 A N 2.720 125.571 122.820 0.052 0.000 2.569 597 A HA 0.842 5.162 4.320 -0.001 0.000 0.290 597 A C -1.320 176.403 177.584 0.232 0.000 1.136 597 A CA -1.348 50.728 52.037 0.065 0.000 0.710 597 A CB 1.203 20.125 19.000 -0.129 0.000 1.303 597 A HN 1.072 nan 8.150 nan 0.000 0.413 598 Y N -1.019 119.352 120.300 0.117 0.000 2.549 598 Y HA 0.812 5.361 4.550 -0.001 0.000 0.339 598 Y C -2.736 173.193 175.900 0.049 0.000 1.053 598 Y CA -3.408 54.776 58.100 0.141 0.000 1.105 598 Y CB 1.126 39.645 38.460 0.099 0.000 1.258 598 Y HN 0.402 nan 8.280 nan 0.000 0.478 599 P HA 0.109 nan 4.420 nan 0.000 0.271 599 P C 0.146 177.467 177.300 0.036 0.000 1.226 599 P CA -0.002 63.088 63.100 -0.017 0.000 0.765 599 P CB 1.513 33.251 31.700 0.063 0.000 0.835 600 L N 1.212 122.405 121.223 -0.051 0.000 2.270 600 L HA 0.123 4.462 4.340 -0.001 0.000 0.210 600 L C 0.909 177.808 176.870 0.048 0.000 1.104 600 L CA 1.239 56.083 54.840 0.007 0.000 0.804 600 L CB -0.290 41.742 42.059 -0.045 0.000 0.937 600 L HN 0.435 nan 8.230 nan 0.000 0.450 601 D N -2.615 117.824 120.400 0.064 0.000 2.798 601 D HA 0.416 5.055 4.640 -0.001 0.000 0.265 601 D C -1.283 175.098 176.300 0.135 0.000 1.223 601 D CA -0.304 53.741 54.000 0.075 0.000 0.743 601 D CB 1.618 42.429 40.800 0.018 0.000 1.276 601 D HN -0.272 nan 8.370 nan 0.000 0.421 605 G N 0.794 109.601 108.800 0.013 0.000 2.148 605 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.254 605 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.254 605 G C -0.175 174.701 174.900 -0.040 0.000 0.981 605 G CA 0.431 45.523 45.100 -0.015 0.000 0.670 605 G HN 0.415 nan 8.290 nan 0.000 0.528 606 E N -0.590 119.580 120.200 -0.051 0.000 2.277 606 E HA 0.667 5.017 4.350 -0.001 0.000 0.266 606 E C -0.163 176.309 176.600 -0.213 0.000 0.901 606 E CA -0.823 55.467 56.400 -0.183 0.000 0.782 606 E CB 2.041 31.545 29.700 -0.327 0.000 1.228 606 E HN 0.277 nan 8.360 nan 0.000 0.424 607 I N 2.138 122.518 120.570 -0.317 0.000 2.362 607 I HA 0.211 4.381 4.170 -0.001 0.000 0.289 607 I C -0.868 174.997 176.117 -0.420 0.000 0.994 607 I CA -0.759 60.373 61.300 -0.279 0.000 1.158 607 I CB 0.753 38.584 38.000 -0.281 0.000 1.315 607 I HN 0.350 nan 8.210 nan 0.000 0.451 608 Y N 6.807 127.014 120.300 -0.154 0.000 2.676 608 Y HA 0.389 4.938 4.550 -0.001 0.000 0.338 608 Y C 0.242 176.013 175.900 -0.215 0.000 1.057 608 Y CA -0.415 57.592 58.100 -0.155 0.000 1.314 608 Y CB 0.385 38.783 38.460 -0.105 0.000 1.164 608 Y HN 0.367 nan 8.280 nan 0.000 0.509 609 L N 1.479 122.585 121.223 -0.195 0.000 2.464 609 L HA 0.108 4.448 4.340 -0.001 0.000 0.264 609 L C 1.445 178.152 176.870 -0.272 0.000 1.199 609 L CA -0.058 54.609 54.840 -0.289 0.000 0.818 609 L CB 0.874 42.717 42.059 -0.360 0.000 1.102 609 L HN 0.587 nan 8.230 nan 0.000 0.473 610 S N -0.376 115.066 115.700 -0.430 0.000 2.507 610 S HA -0.110 4.359 4.470 -0.001 0.000 0.235 610 S C 0.976 175.433 174.600 -0.239 0.000 0.988 610 S CA 0.719 58.641 58.200 -0.464 0.000 0.944 610 S CB -0.590 62.020 63.200 -0.984 0.000 0.762 610 S HN 0.830 nan 8.310 nan 0.000 0.526 611 N N 1.036 119.612 118.700 -0.207 0.000 2.295 611 N HA 0.257 4.996 4.740 -0.001 0.000 0.221 611 N C 0.991 176.419 175.510 -0.138 0.000 1.129 611 N CA 0.207 53.164 53.050 -0.155 0.000 0.836 611 N CB -0.471 37.914 38.487 -0.171 0.000 1.040 611 N HN 0.425 nan 8.380 nan 0.000 0.494 612 G N -0.722 108.009 108.800 -0.116 0.000 2.166 612 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.260 612 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.260 612 G C -0.344 174.511 174.900 -0.074 0.000 0.986 612 G CA 0.552 45.611 45.100 -0.069 0.000 0.683 612 G HN 0.337 nan 8.290 nan 0.000 0.527 613 V N 0.507 120.341 119.914 -0.134 0.000 2.439 613 V HA 0.504 4.624 4.120 -0.001 0.000 0.282 613 V C 0.696 176.688 176.094 -0.169 0.000 1.039 613 V CA -0.677 61.534 62.300 -0.148 0.000 0.913 613 V CB 1.930 33.591 31.823 -0.270 0.000 0.983 613 V HN 0.187 nan 8.190 nan 0.000 0.460 614 V N 6.534 126.364 119.914 -0.141 0.000 2.318 614 V HA 0.323 4.443 4.120 -0.001 0.000 0.271 614 V C -0.180 175.794 176.094 -0.201 0.000 1.030 614 V CA -0.346 61.778 62.300 -0.294 0.000 0.844 614 V CB 1.121 32.744 31.823 -0.334 0.000 1.015 614 V HN 0.611 nan 8.190 nan 0.000 0.460 615 L N 4.951 126.017 121.223 -0.261 0.000 2.295 615 L HA 0.579 4.918 4.340 -0.001 0.000 0.285 615 L C 0.557 177.363 176.870 -0.106 0.000 1.035 615 L CA 0.579 55.331 54.840 -0.147 0.000 0.806 615 L CB 1.868 43.758 42.059 -0.282 0.000 1.214 615 L HN 0.642 nan 8.230 nan 0.000 0.426 616 S N 2.551 118.250 115.700 -0.002 0.000 2.579 616 S HA 0.021 4.491 4.470 -0.001 0.000 0.275 616 S C 1.080 175.714 174.600 0.057 0.000 1.345 616 S CA -0.148 58.052 58.200 -0.000 0.000 1.031 616 S CB 0.392 63.598 63.200 0.010 0.000 0.892 616 S HN 0.837 nan 8.310 nan 0.000 0.529 617 D N 1.619 122.013 120.400 -0.011 0.000 2.218 617 D HA -0.181 4.458 4.640 -0.001 0.000 0.194 617 D C 0.988 177.194 176.300 -0.157 0.000 1.007 617 D CA 1.978 55.950 54.000 -0.046 0.000 0.879 617 D CB -0.202 40.557 40.800 -0.068 0.000 0.918 617 D HN 0.853 nan 8.370 nan 0.000 0.449 618 D N -1.756 118.577 120.400 -0.111 0.000 2.368 618 D HA -0.013 4.626 4.640 -0.001 0.000 0.218 618 D C 0.777 177.033 176.300 -0.073 0.000 1.112 618 D CA -0.316 53.556 54.000 -0.213 0.000 0.834 618 D CB -1.134 39.602 40.800 -0.108 0.000 0.953 618 D HN 0.368 nan 8.370 nan 0.000 0.505 619 F N -0.617 119.327 119.950 -0.010 0.000 2.987 619 F HA -0.357 4.170 4.527 -0.000 0.000 0.309 619 F C 1.633 177.457 175.800 0.039 0.000 0.724 619 F CA 0.100 58.117 58.000 0.027 0.000 1.079 619 F CB -1.095 37.940 39.000 0.058 0.000 1.432 619 F HN 0.150 nan 8.300 nan 0.000 0.351 620 R N 0.667 121.272 120.500 0.176 0.000 2.240 620 R HA 0.051 4.391 4.340 -0.001 0.000 0.203 620 R C 0.741 177.088 176.300 0.078 0.000 1.011 620 R CA 1.090 57.247 56.100 0.095 0.000 1.007 620 R CB 0.378 30.697 30.300 0.031 0.000 0.911 620 R HN 0.370 nan 8.270 nan 0.000 0.468 621 S N -1.311 114.448 115.700 0.098 0.000 2.611 621 S HA 0.510 4.980 4.470 -0.001 0.000 0.268 621 S C -0.913 173.755 174.600 0.113 0.000 1.156 621 S CA -1.141 57.081 58.200 0.036 0.000 0.817 621 S CB 1.337 64.498 63.200 -0.066 0.000 1.122 621 S HN 0.147 nan 8.310 nan 0.000 0.466 629 V N 1.820 121.474 119.914 -0.434 0.000 2.655 629 V HA 0.456 4.575 4.120 -0.001 0.000 0.301 629 V C -0.024 175.728 176.094 -0.568 0.000 1.082 629 V CA -0.487 61.490 62.300 -0.538 0.000 0.899 629 V CB 2.390 33.740 31.823 -0.788 0.000 1.014 629 V HN 0.932 nan 8.190 nan 0.000 0.429 630 S N 3.059 118.591 115.700 -0.279 0.000 2.576 630 S HA 0.472 4.942 4.470 -0.001 0.000 0.276 630 S C 0.259 174.817 174.600 -0.070 0.000 1.339 630 S CA -0.431 57.676 58.200 -0.155 0.000 1.039 630 S CB 1.549 64.695 63.200 -0.089 0.000 0.902 630 S HN 0.956 nan 8.310 nan 0.000 0.516 631 V N 1.214 121.152 119.914 0.040 0.000 3.170 631 V HA 0.413 4.533 4.120 -0.001 0.000 0.309 631 V C 1.241 177.329 176.094 -0.010 0.000 1.071 631 V CA -0.653 61.733 62.300 0.144 0.000 1.063 631 V CB 0.814 32.749 31.823 0.187 0.000 1.123 631 V HN 0.904 nan 8.190 nan 0.000 0.464 632 N N 0.435 119.063 118.700 -0.119 0.000 2.182 632 N HA 0.022 4.762 4.740 -0.001 0.000 0.186 632 N C 0.294 175.592 175.510 -0.354 0.000 1.036 632 N CA 1.127 53.971 53.050 -0.344 0.000 0.850 632 N CB 0.638 38.673 38.487 -0.752 0.000 1.010 632 N HN 0.798 nan 8.380 nan 0.000 0.432 633 S N -0.152 115.310 115.700 -0.397 0.000 2.543 633 S HA 0.446 4.915 4.470 -0.001 0.000 0.271 633 S C -0.625 173.927 174.600 -0.080 0.000 1.148 633 S CA -0.658 57.412 58.200 -0.217 0.000 0.914 633 S CB 2.058 65.114 63.200 -0.240 0.000 1.096 633 S HN 0.177 nan 8.310 nan 0.000 0.471 634 I N 2.240 122.808 120.570 -0.002 0.000 2.496 634 I HA 0.296 4.466 4.170 -0.001 0.000 0.285 634 I C -0.528 175.577 176.117 -0.020 0.000 1.080 634 I CA -0.418 60.916 61.300 0.056 0.000 1.404 634 I CB 0.787 38.879 38.000 0.153 0.000 1.403 634 I HN 0.261 nan 8.210 nan 0.000 0.539 635 V N 6.242 126.076 119.914 -0.133 0.000 2.289 635 V HA 0.182 4.302 4.120 -0.001 0.000 0.272 635 V C -0.116 175.856 176.094 -0.203 0.000 1.026 635 V CA -0.706 61.391 62.300 -0.339 0.000 0.807 635 V CB 0.570 31.704 31.823 -1.147 0.000 1.044 635 V HN 0.679 nan 8.190 nan 0.000 0.443 636 E N 3.992 124.190 120.200 -0.004 0.000 2.070 636 E HA 0.284 4.633 4.350 -0.001 0.000 0.282 636 E C -0.633 175.963 176.600 -0.006 0.000 1.104 636 E CA -0.564 55.858 56.400 0.037 0.000 0.876 636 E CB 1.388 31.170 29.700 0.137 0.000 1.055 636 E HN 0.416 nan 8.360 nan 0.000 0.401 637 I N 4.508 125.024 120.570 -0.091 0.000 2.347 637 I HA -0.059 4.110 4.170 -0.001 0.000 0.294 637 I C 1.155 177.231 176.117 -0.067 0.000 1.090 637 I CA 0.207 61.487 61.300 -0.034 0.000 1.314 637 I CB 0.135 38.123 38.000 -0.020 0.000 1.423 637 I HN 0.416 nan 8.210 nan 0.000 0.503 638 N N 4.397 123.096 118.700 -0.001 0.000 2.220 638 N HA 0.083 4.822 4.740 -0.001 0.000 0.182 638 N C 0.633 176.124 175.510 -0.032 0.000 1.023 638 N CA 0.745 53.778 53.050 -0.028 0.000 0.856 638 N CB 0.076 38.559 38.487 -0.007 0.000 0.997 638 N HN 0.665 nan 8.380 nan 0.000 0.429 639 S N -0.001 115.691 115.700 -0.012 0.000 2.536 639 S HA 0.692 5.162 4.470 -0.001 0.000 0.271 639 S C -0.312 174.260 174.600 -0.047 0.000 1.134 639 S CA -0.703 57.479 58.200 -0.030 0.000 0.897 639 S CB 1.539 64.724 63.200 -0.025 0.000 1.094 639 S HN -0.036 nan 8.310 nan 0.000 0.473 643 G N 1.708 110.506 108.800 -0.004 0.000 2.188 643 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.112 643 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.112 643 G C -0.689 174.257 174.900 0.077 0.000 1.048 643 G CA 0.188 45.312 45.100 0.039 0.000 0.720 643 G HN 0.258 nan 8.290 nan 0.000 0.487 644 E N -0.086 120.146 120.200 0.053 0.000 2.207 644 E HA 0.819 5.168 4.350 -0.001 0.000 0.270 644 E C -0.107 176.548 176.600 0.092 0.000 0.927 644 E CA -1.151 55.234 56.400 -0.025 0.000 0.799 644 E CB 1.420 31.081 29.700 -0.064 0.000 1.172 644 E HN 0.674 nan 8.360 nan 0.000 0.404 648 T N 4.230 118.813 114.554 0.049 0.000 3.755 648 T HA 0.440 4.789 4.350 -0.001 0.000 0.327 648 T C -2.906 171.797 174.700 0.005 0.000 0.801 648 T CA -1.067 61.051 62.100 0.030 0.000 1.026 648 T CB 1.102 69.989 68.868 0.032 0.000 1.040 648 T HN 0.199 nan 8.240 nan 0.000 0.470 649 P HA 0.377 nan 4.420 nan 0.000 0.271 649 P C 0.130 177.409 177.300 -0.036 0.000 1.233 649 P CA -0.132 62.947 63.100 -0.035 0.000 0.795 649 P CB 0.617 32.308 31.700 -0.016 0.000 0.936 650 I N -1.740 118.796 120.570 -0.057 0.000 4.787 650 I HA 0.207 4.377 4.170 -0.001 0.000 0.309 650 I C -0.384 175.705 176.117 -0.047 0.000 1.169 650 I CA 0.670 61.945 61.300 -0.042 0.000 1.360 650 I CB 0.288 38.268 38.000 -0.033 0.000 1.591 650 I HN 0.226 nan 8.210 nan 0.000 0.480 651 D N 0.698 121.057 120.400 -0.069 0.000 2.613 651 D HA 0.425 5.065 4.640 -0.001 0.000 0.230 651 D C -0.334 175.921 176.300 -0.075 0.000 1.365 651 D CA 0.249 54.213 54.000 -0.061 0.000 0.976 651 D CB 1.064 41.830 40.800 -0.056 0.000 1.415 651 D HN 0.202 nan 8.370 nan 0.000 0.589 655 Q N 0.944 120.655 119.800 -0.148 0.000 2.250 655 Q HA 0.175 4.514 4.340 -0.001 0.000 0.200 655 Q C -0.330 175.486 176.000 -0.306 0.000 0.941 655 Q CA 0.985 56.609 55.803 -0.299 0.000 0.872 655 Q CB -0.069 28.343 28.738 -0.544 0.000 0.965 655 Q HN 0.618 nan 8.270 nan 0.000 0.480 656 F N 1.182 121.188 119.950 0.093 0.000 2.436 656 F HA 0.405 4.932 4.527 -0.001 0.000 0.340 656 F C -0.419 175.413 175.800 0.055 0.000 1.113 656 F CA -1.405 56.683 58.000 0.147 0.000 1.022 656 F CB 1.040 40.147 39.000 0.179 0.000 1.128 656 F HN -0.166 nan 8.300 nan 0.000 0.466 657 Y N 3.292 123.713 120.300 0.202 0.000 2.310 657 Y HA 0.440 4.990 4.550 -0.001 0.000 0.326 657 Y C -0.052 175.958 175.900 0.182 0.000 1.151 657 Y CA -0.949 57.221 58.100 0.118 0.000 1.195 657 Y CB 1.210 39.693 38.460 0.038 0.000 1.210 657 Y HN 0.375 nan 8.280 nan 0.000 0.483 658 I N 4.046 124.780 120.570 0.274 0.000 2.390 658 I HA 0.413 4.583 4.170 -0.001 0.000 0.283 658 I C -1.709 174.560 176.117 0.253 0.000 1.016 658 I CA -0.890 60.530 61.300 0.200 0.000 1.151 658 I CB -0.431 37.624 38.000 0.093 0.000 1.293 658 I HN 0.221 nan 8.210 nan 0.000 0.458 659 F N 7.669 127.582 119.950 -0.062 0.000 2.427 659 F HA 0.279 4.806 4.527 -0.000 0.000 0.352 659 F C -0.351 175.365 175.800 -0.139 0.000 1.100 659 F CA -0.148 57.787 58.000 -0.108 0.000 1.191 659 F CB 0.576 39.431 39.000 -0.241 0.000 1.128 659 F HN 0.371 nan 8.300 nan 0.000 0.533 660 Y N 5.310 125.480 120.300 -0.217 0.000 2.342 660 Y HA 0.532 5.082 4.550 -0.001 0.000 0.338 660 Y C -0.691 175.022 175.900 -0.311 0.000 0.965 660 Y CA -1.509 56.290 58.100 -0.502 0.000 1.159 660 Y CB 0.257 38.465 38.460 -0.420 0.000 1.157 660 Y HN 0.456 nan 8.280 nan 0.000 0.486 664 S N 2.305 117.978 115.700 -0.044 0.000 2.720 664 S HA 0.670 5.139 4.470 -0.001 0.000 0.278 664 S C 0.337 174.945 174.600 0.013 0.000 1.172 664 S CA 0.137 58.339 58.200 0.003 0.000 1.019 664 S CB 1.008 64.207 63.200 -0.003 0.000 1.049 664 S HN 0.578 nan 8.310 nan 0.000 0.483 665 A N 4.084 126.922 122.820 0.030 0.000 2.178 665 A HA 0.339 4.659 4.320 -0.001 0.000 0.211 665 A C 0.643 178.247 177.584 0.034 0.000 1.157 665 A CA 0.224 52.276 52.037 0.026 0.000 0.780 665 A CB -0.213 18.803 19.000 0.028 0.000 0.828 665 A HN 0.763 nan 8.150 nan 0.000 0.476 666 I N 2.161 122.764 120.570 0.054 0.000 2.304 666 I HA 0.337 4.506 4.170 -0.001 0.000 0.291 666 I C -2.285 173.869 176.117 0.061 0.000 1.018 666 I CA -2.632 58.710 61.300 0.071 0.000 1.260 666 I CB 1.378 39.439 38.000 0.101 0.000 1.390 666 I HN 0.001 nan 8.210 nan 0.000 0.475 667 P HA 0.111 nan 4.420 nan 0.000 0.274 667 P C -0.408 176.895 177.300 0.004 0.000 1.246 667 P CA 0.383 63.421 63.100 -0.105 0.000 0.795 667 P CB 0.386 31.936 31.700 -0.249 0.000 1.006 668 Y N -2.565 117.661 120.300 -0.123 0.000 4.138 668 Y HA -0.291 4.258 4.550 -0.000 0.000 0.347 668 Y C 0.935 176.935 175.900 0.166 0.000 1.116 668 Y CA 1.547 59.602 58.100 -0.074 0.000 2.132 668 Y CB -2.548 35.858 38.460 -0.090 0.000 0.967 668 Y HN 0.559 nan 8.280 nan 0.000 0.470 669 A N 0.636 123.597 122.820 0.234 0.000 2.412 669 A HA 0.711 5.031 4.320 -0.001 0.000 0.334 669 A C 0.556 178.223 177.584 0.138 0.000 1.419 669 A CA -0.089 52.063 52.037 0.192 0.000 0.930 669 A CB 0.497 19.605 19.000 0.179 0.000 1.149 669 A HN 0.447 nan 8.150 nan 0.000 0.515 670 Q N 0.614 120.513 119.800 0.165 0.000 2.043 670 Q HA 0.338 4.677 4.340 -0.001 0.000 0.219 670 Q C -1.295 174.615 176.000 -0.150 0.000 0.762 670 Q CA 0.348 56.192 55.803 0.069 0.000 0.943 670 Q CB 1.146 30.016 28.738 0.221 0.000 1.194 670 Q HN 0.701 nan 8.270 nan 0.000 0.447 671 F N 0.444 120.415 119.950 0.036 0.000 2.619 671 F HA 0.562 5.088 4.527 -0.001 0.000 0.308 671 F C -1.032 174.671 175.800 -0.161 0.000 1.097 671 F CA -0.898 57.067 58.000 -0.057 0.000 0.953 671 F CB 1.881 40.803 39.000 -0.130 0.000 1.287 671 F HN -0.224 nan 8.300 nan 0.000 0.446 672 I N 3.960 124.500 120.570 -0.050 0.000 2.534 672 I HA 0.429 4.599 4.170 -0.001 0.000 0.288 672 I C -1.363 174.597 176.117 -0.262 0.000 1.077 672 I CA -0.776 60.334 61.300 -0.318 0.000 1.051 672 I CB 2.108 39.713 38.000 -0.659 0.000 1.234 672 I HN 0.359 nan 8.210 nan 0.000 0.425 680 N N 1.197 119.843 118.700 -0.089 0.000 2.373 680 N HA 0.081 4.821 4.740 -0.001 0.000 0.181 680 N C 0.733 176.181 175.510 -0.105 0.000 1.082 680 N CA 0.936 53.903 53.050 -0.138 0.000 0.885 680 N CB -0.027 38.448 38.487 -0.020 0.000 0.977 680 N HN 0.373 nan 8.380 nan 0.000 0.462 681 S N 0.415 116.087 115.700 -0.046 0.000 2.553 681 S HA 0.047 4.517 4.470 -0.001 0.000 0.293 681 S C 1.525 176.092 174.600 -0.056 0.000 1.296 681 S CA 0.053 58.249 58.200 -0.007 0.000 1.046 681 S CB 1.014 64.297 63.200 0.139 0.000 0.810 681 S HN 0.293 nan 8.310 nan 0.000 0.505 682 A N 2.670 125.467 122.820 -0.039 0.000 1.972 682 A HA -0.024 4.296 4.320 -0.001 0.000 0.219 682 A C 1.866 179.391 177.584 -0.099 0.000 1.169 682 A CA 1.611 53.611 52.037 -0.062 0.000 0.635 682 A CB -1.139 17.829 19.000 -0.054 0.000 0.810 682 A HN 1.154 nan 8.150 nan 0.000 0.446 683 Y N 0.378 120.542 120.300 -0.226 0.000 2.220 683 Y HA -0.083 4.467 4.550 -0.000 0.000 0.291 683 Y C 2.228 177.957 175.900 -0.285 0.000 1.129 683 Y CA 1.562 59.441 58.100 -0.368 0.000 1.161 683 Y CB -0.395 37.711 38.460 -0.590 0.000 0.997 683 Y HN 0.047 nan 8.280 nan 0.000 0.522 684 V N 0.873 120.563 119.914 -0.374 0.000 2.270 684 V HA -0.239 3.881 4.120 -0.001 0.000 0.245 684 V C 1.527 177.551 176.094 -0.116 0.000 1.043 684 V CA 1.420 63.611 62.300 -0.181 0.000 1.014 684 V CB -0.700 31.046 31.823 -0.128 0.000 0.645 684 V HN 0.320 nan 8.190 nan 0.000 0.447 688 F N 0.863 120.642 119.950 -0.285 0.000 2.138 688 F HA 0.109 4.635 4.527 -0.001 0.000 0.283 688 F C 1.773 177.414 175.800 -0.266 0.000 1.100 688 F CA 1.214 59.069 58.000 -0.242 0.000 1.189 688 F CB -0.537 38.415 39.000 -0.080 0.000 1.060 688 F HN -0.187 nan 8.300 nan 0.000 0.492 689 L N 0.336 121.510 121.223 -0.083 0.000 2.456 689 L HA 0.041 4.381 4.340 -0.001 0.000 0.224 689 L C 2.136 179.010 176.870 0.008 0.000 1.148 689 L CA 1.311 55.931 54.840 -0.367 0.000 0.825 689 L CB -1.361 40.502 42.059 -0.327 0.000 0.937 689 L HN 0.470 nan 8.230 nan 0.000 0.450 690 G N -0.943 107.866 108.800 0.015 0.000 2.366 690 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.263 690 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.263 690 G C 0.834 175.844 174.900 0.183 0.000 0.986 690 G CA 0.667 45.843 45.100 0.126 0.000 0.632 690 G HN 0.423 nan 8.290 nan 0.000 0.555 691 N N 1.194 119.969 118.700 0.125 0.000 2.605 691 N HA 0.377 5.116 4.740 -0.001 0.000 0.258 691 N C 0.306 175.835 175.510 0.031 0.000 1.156 691 N CA 0.217 53.278 53.050 0.019 0.000 1.008 691 N CB -0.143 38.404 38.487 0.100 0.000 1.354 691 N HN 0.644 nan 8.380 nan 0.000 0.509 696 L N 0.188 121.423 121.223 0.019 0.000 2.728 696 L HA 0.609 4.949 4.340 -0.001 0.000 0.238 696 L C -0.885 175.556 176.870 -0.716 0.000 1.143 696 L CA 0.186 54.818 54.840 -0.347 0.000 0.937 696 L CB -0.061 41.713 42.059 -0.475 0.000 1.225 696 L HN 0.457 nan 8.230 nan 0.000 0.507 697 F N -0.583 119.302 119.950 -0.108 0.000 2.629 697 F HA 0.585 5.111 4.527 -0.001 0.000 0.316 697 F C 0.169 175.754 175.800 -0.358 0.000 1.081 697 F CA -0.911 56.923 58.000 -0.276 0.000 0.954 697 F CB 1.381 40.110 39.000 -0.451 0.000 1.337 697 F HN -0.247 nan 8.300 nan 0.000 0.474 698 D N 1.059 121.332 120.400 -0.212 0.000 2.549 698 D HA 0.518 5.157 4.640 -0.001 0.000 0.251 698 D C -1.048 175.065 176.300 -0.312 0.000 1.153 698 D CA -0.816 53.056 54.000 -0.213 0.000 0.861 698 D CB 1.740 42.481 40.800 -0.098 0.000 1.207 698 D HN 0.616 nan 8.370 nan 0.000 0.543 699 L N 3.802 124.803 121.223 -0.370 0.000 2.699 699 L HA 0.226 4.565 4.340 -0.001 0.000 0.283 699 L C 1.709 178.583 176.870 0.008 0.000 1.166 699 L CA 0.366 55.070 54.840 -0.227 0.000 1.043 699 L CB -0.046 41.985 42.059 -0.046 0.000 1.369 699 L HN 0.611 nan 8.230 nan 0.000 0.462 700 V N 3.117 123.079 119.914 0.081 0.000 2.599 700 V HA 0.203 4.322 4.120 -0.001 0.000 0.245 700 V C 1.004 177.182 176.094 0.139 0.000 1.046 700 V CA 0.713 63.088 62.300 0.126 0.000 1.065 700 V CB -0.344 31.601 31.823 0.203 0.000 0.703 700 V HN 0.541 nan 8.190 nan 0.000 0.464 701 I N 1.993 122.669 120.570 0.178 0.000 2.796 701 I HA 0.328 4.498 4.170 -0.001 0.000 0.279 701 I C -0.287 175.927 176.117 0.162 0.000 1.289 701 I CA -0.105 61.286 61.300 0.153 0.000 1.021 701 I CB 0.688 38.781 38.000 0.155 0.000 1.414 701 I HN 0.219 nan 8.210 nan 0.000 0.562 702 N N 3.351 122.131 118.700 0.135 0.000 2.448 702 N HA 0.144 4.884 4.740 -0.001 0.000 0.250 702 N C -0.078 175.474 175.510 0.070 0.000 1.136 702 N CA 0.048 53.167 53.050 0.115 0.000 0.953 702 N CB 0.689 39.240 38.487 0.106 0.000 1.251 702 N HN 0.511 nan 8.380 nan 0.000 0.502 703 S N 2.383 118.126 115.700 0.071 0.000 2.767 703 S HA 0.313 4.782 4.470 -0.001 0.000 0.300 703 S C 1.059 175.670 174.600 0.019 0.000 1.123 703 S CA -0.698 57.534 58.200 0.053 0.000 0.992 703 S CB 1.672 64.921 63.200 0.081 0.000 1.138 703 S HN 0.691 nan 8.310 nan 0.000 0.550 704 R N -0.425 120.088 120.500 0.021 0.000 2.223 704 R HA 0.133 4.472 4.340 -0.001 0.000 0.198 704 R C 0.218 176.558 176.300 0.067 0.000 0.984 704 R CA 1.091 57.192 56.100 0.002 0.000 1.018 704 R CB -0.104 30.197 30.300 0.002 0.000 0.945 704 R HN 0.612 nan 8.270 nan 0.000 0.479 705 D N -0.336 120.121 120.400 0.095 0.000 2.380 705 D HA 0.180 4.819 4.640 -0.001 0.000 0.212 705 D C 0.137 176.505 176.300 0.114 0.000 1.021 705 D CA 0.617 54.681 54.000 0.106 0.000 0.884 705 D CB 0.915 41.747 40.800 0.053 0.000 1.001 705 D HN 0.256 nan 8.370 nan 0.000 0.506 713 I N 0.000 120.451 120.570 -0.199 0.000 2.984 713 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 713 I CA 0.000 61.198 61.300 -0.170 0.000 1.566 713 I CB 0.000 37.884 38.000 -0.193 0.000 1.214 713 I HN 0.000 nan 8.210 nan 0.000 0.494