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 2g4d_1_A DATA FIRST_RESID 440 DATA SEQUENCE QDEVLSEAFR LTITRKDIQT LNHLNWLNDE IINFYMNMLM ERSKEKGLPS DATA SEQUENCE VHAFNTFFFT KLKTAGYQAV KRWTKKVDVF SVDILLVPIH LGVHWCLAVV DATA SEQUENCE DFRKKNITYY DSMGGINNEA CRILLQYLKQ ESIDKKRKEF DTNGWQLFSK DATA SEQUENCE KSQEIPQQMN GSDSGMFACK YADCITKDRP INFTQQHMPY FRKRMVWEIL DATA SEQUENCE HRKLL 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 440 Q HA 0.000 nan 4.340 nan 0.000 0.214 440 Q C 0.000 175.996 176.000 -0.006 0.000 1.003 440 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 440 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 441 D N -0.208 120.185 120.400 -0.011 0.000 2.337 441 D HA 0.046 4.686 4.640 -0.000 0.000 0.349 441 D C -0.810 175.478 176.300 -0.019 0.000 1.123 441 D CA 0.020 54.013 54.000 -0.012 0.000 0.887 441 D CB 0.661 41.456 40.800 -0.009 0.000 1.396 441 D HN 0.312 nan 8.370 nan 0.000 0.510 442 E N 2.724 122.910 120.200 -0.023 0.000 2.383 442 E HA 0.111 4.461 4.350 -0.000 0.000 0.257 442 E C -0.044 176.532 176.600 -0.041 0.000 1.079 442 E CA -0.065 56.318 56.400 -0.029 0.000 0.934 442 E CB 0.700 30.383 29.700 -0.028 0.000 0.978 442 E HN -0.220 nan 8.360 nan 0.000 0.462 443 V N 6.433 126.321 119.914 -0.044 0.000 2.763 443 V HA -0.100 4.020 4.120 -0.000 0.000 0.306 443 V C 1.308 177.359 176.094 -0.072 0.000 1.059 443 V CA 0.585 62.849 62.300 -0.059 0.000 1.138 443 V CB 0.874 32.664 31.823 -0.054 0.000 0.940 443 V HN 0.774 nan 8.190 nan 0.000 0.489 444 L N 2.789 123.954 121.223 -0.097 0.000 2.600 444 L HA 0.267 4.607 4.340 -0.000 0.000 0.213 444 L C 0.868 177.661 176.870 -0.129 0.000 1.045 444 L CA 0.542 55.319 54.840 -0.105 0.000 0.863 444 L CB 0.613 42.609 42.059 -0.105 0.000 1.189 444 L HN 0.775 nan 8.230 nan 0.000 0.484 445 S N -0.261 115.340 115.700 -0.164 0.000 2.627 445 S HA 0.663 5.133 4.470 -0.000 0.000 0.283 445 S C -0.990 173.522 174.600 -0.147 0.000 1.127 445 S CA -0.487 57.617 58.200 -0.161 0.000 0.863 445 S CB 3.118 66.205 63.200 -0.188 0.000 1.121 445 S HN 0.229 nan 8.310 nan 0.000 0.479 446 E N 0.463 120.638 120.200 -0.041 0.000 2.478 446 E HA 0.578 4.927 4.350 -0.000 0.000 0.293 446 E C -1.334 175.300 176.600 0.057 0.000 1.011 446 E CA -0.698 55.725 56.400 0.039 0.000 0.834 446 E CB 1.173 30.862 29.700 -0.017 0.000 1.226 446 E HN 1.460 nan 8.360 nan 0.000 0.419 447 A N 1.831 124.724 122.820 0.121 0.000 2.410 447 A HA 0.518 4.838 4.320 -0.000 0.000 0.300 447 A C -0.804 176.656 177.584 -0.206 0.000 1.077 447 A CA -0.227 51.646 52.037 -0.274 0.000 0.610 447 A CB -0.223 18.320 19.000 -0.762 0.000 1.371 447 A HN 1.102 nan 8.150 nan 0.000 0.510 448 F N -1.230 118.701 119.950 -0.031 0.000 3.100 448 F HA -0.213 4.313 4.527 -0.000 0.000 0.284 448 F C 1.111 176.903 175.800 -0.012 0.000 0.875 448 F CA 1.147 59.108 58.000 -0.064 0.000 1.039 448 F CB -1.246 37.661 39.000 -0.154 0.000 1.111 448 F HN 0.971 nan 8.300 nan 0.000 0.575 449 R N -0.550 119.993 120.500 0.072 0.000 3.651 449 R HA -0.118 4.222 4.340 -0.000 0.000 0.292 449 R C -0.957 175.409 176.300 0.111 0.000 1.161 449 R CA 0.958 57.098 56.100 0.066 0.000 0.787 449 R CB -1.562 28.769 30.300 0.051 0.000 1.249 449 R HN 0.645 nan 8.270 nan 0.000 0.476 450 L N -1.950 119.381 121.223 0.180 0.000 2.283 450 L HA 0.735 5.075 4.340 -0.000 0.000 0.259 450 L C 0.258 177.236 176.870 0.180 0.000 1.027 450 L CA -0.845 54.129 54.840 0.224 0.000 0.828 450 L CB 2.329 44.626 42.059 0.398 0.000 1.380 450 L HN 0.047 nan 8.230 nan 0.000 0.425 451 T N 1.033 115.650 114.554 0.105 0.000 3.011 451 T HA 0.584 4.934 4.350 -0.000 0.000 0.303 451 T C -1.335 173.316 174.700 -0.083 0.000 0.997 451 T CA -0.266 61.834 62.100 0.001 0.000 1.007 451 T CB 0.744 69.610 68.868 -0.004 0.000 1.017 451 T HN 0.238 nan 8.240 nan 0.000 0.443 452 I N 5.193 125.622 120.570 -0.235 0.000 2.336 452 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 452 I C 1.089 177.100 176.117 -0.177 0.000 0.991 452 I CA 0.044 61.176 61.300 -0.279 0.000 1.227 452 I CB 1.832 39.490 38.000 -0.570 0.000 1.366 452 I HN 0.810 nan 8.210 nan 0.000 0.466 453 T N 2.840 117.329 114.554 -0.109 0.000 2.922 453 T HA 0.419 4.769 4.350 -0.000 0.000 0.281 453 T C 1.210 175.872 174.700 -0.064 0.000 1.005 453 T CA -0.577 61.478 62.100 -0.074 0.000 0.982 453 T CB 1.043 69.886 68.868 -0.042 0.000 1.158 453 T HN 0.597 nan 8.240 nan 0.000 0.566 454 R N 0.466 120.939 120.500 -0.046 0.000 2.096 454 R HA -0.077 4.263 4.340 -0.000 0.000 0.235 454 R C 2.373 178.663 176.300 -0.018 0.000 1.127 454 R CA 1.794 57.875 56.100 -0.032 0.000 0.968 454 R CB -0.361 29.924 30.300 -0.024 0.000 0.861 454 R HN 0.796 nan 8.270 nan 0.000 0.440 455 K N 0.188 120.581 120.400 -0.012 0.000 2.057 455 K HA -0.179 4.141 4.320 -0.000 0.000 0.207 455 K C 1.014 177.619 176.600 0.009 0.000 1.049 455 K CA 2.043 58.332 56.287 0.003 0.000 0.931 455 K CB -0.068 32.437 32.500 0.009 0.000 0.714 455 K HN 0.243 nan 8.250 nan 0.000 0.440 456 D N 1.009 121.406 120.400 -0.004 0.000 2.077 456 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 456 D C 2.040 178.334 176.300 -0.010 0.000 0.986 456 D CA 0.975 54.973 54.000 -0.004 0.000 0.829 456 D CB -0.390 40.392 40.800 -0.030 0.000 0.983 456 D HN 0.203 nan 8.370 nan 0.000 0.453 457 I N 1.289 121.838 120.570 -0.034 0.000 2.236 457 I HA -0.302 3.868 4.170 -0.000 0.000 0.249 457 I C 2.248 178.366 176.117 0.002 0.000 1.102 457 I CA 1.454 62.737 61.300 -0.028 0.000 1.365 457 I CB -0.242 37.733 38.000 -0.042 0.000 1.051 457 I HN -0.045 nan 8.210 nan 0.000 0.420 458 Q N -0.772 119.034 119.800 0.010 0.000 2.291 458 Q HA -0.184 4.156 4.340 -0.000 0.000 0.206 458 Q C 2.058 178.085 176.000 0.045 0.000 0.976 458 Q CA 1.903 57.722 55.803 0.027 0.000 0.875 458 Q CB -0.173 28.580 28.738 0.024 0.000 0.927 458 Q HN 0.750 nan 8.270 nan 0.000 0.450 459 T N -2.170 112.413 114.554 0.048 0.000 3.007 459 T HA -0.059 4.291 4.350 -0.000 0.000 0.270 459 T C 1.495 176.239 174.700 0.074 0.000 1.107 459 T CA 0.549 62.697 62.100 0.079 0.000 1.118 459 T CB -0.061 68.865 68.868 0.096 0.000 0.889 459 T HN 0.225 nan 8.240 nan 0.000 0.506 460 L N 0.534 121.782 121.223 0.041 0.000 2.554 460 L HA 0.249 4.589 4.340 -0.000 0.000 0.226 460 L C 1.396 178.293 176.870 0.045 0.000 1.137 460 L CA -0.281 54.574 54.840 0.025 0.000 0.863 460 L CB -0.544 41.516 42.059 0.003 0.000 0.985 460 L HN 0.283 nan 8.230 nan 0.000 0.451 461 N N -0.530 118.209 118.700 0.065 0.000 2.229 461 N HA -0.137 4.603 4.740 -0.000 0.000 0.242 461 N C 0.437 176.019 175.510 0.120 0.000 1.327 461 N CA -0.163 52.942 53.050 0.092 0.000 0.896 461 N CB 0.219 38.764 38.487 0.097 0.000 1.129 461 N HN 0.054 nan 8.380 nan 0.000 0.490 462 H N 1.991 121.092 119.070 0.051 0.000 3.217 462 H HA -0.043 4.514 4.556 0.001 0.000 0.272 462 H C 0.710 176.088 175.328 0.083 0.000 0.929 462 H CA 0.757 56.841 56.048 0.061 0.000 1.425 462 H CB -0.429 29.361 29.762 0.048 0.000 1.505 462 H HN 0.591 nan 8.280 nan 0.000 0.542 463 L N 2.259 123.286 121.223 -0.326 0.000 4.813 463 L HA -0.377 3.962 4.340 -0.000 0.000 0.434 463 L C -0.100 176.815 176.870 0.076 0.000 1.106 463 L CA 0.648 55.369 54.840 -0.197 0.000 0.991 463 L CB -1.485 40.324 42.059 -0.417 0.000 2.005 463 L HN 0.589 nan 8.230 nan 0.000 0.817 464 N N -0.161 118.608 118.700 0.115 0.000 2.530 464 N HA 0.192 4.932 4.740 -0.000 0.000 0.277 464 N C -0.266 175.457 175.510 0.355 0.000 1.168 464 N CA -0.015 53.151 53.050 0.194 0.000 0.979 464 N CB 0.453 39.019 38.487 0.131 0.000 1.141 464 N HN 0.046 nan 8.380 nan 0.000 0.459 465 W N 2.357 123.706 121.300 0.081 0.000 2.304 465 W HA 0.260 4.920 4.660 -0.000 0.000 0.313 465 W C 0.491 177.099 176.519 0.149 0.000 1.323 465 W CA -0.524 56.903 57.345 0.137 0.000 1.223 465 W CB -0.370 29.184 29.460 0.156 0.000 1.237 465 W HN 0.193 nan 8.180 nan 0.000 0.535 466 L N 4.080 125.499 121.223 0.327 0.000 2.464 466 L HA 0.196 4.536 4.340 -0.000 0.000 0.264 466 L C 0.910 177.965 176.870 0.307 0.000 1.199 466 L CA -0.259 54.690 54.840 0.182 0.000 0.818 466 L CB 0.091 42.126 42.059 -0.041 0.000 1.102 466 L HN 0.543 nan 8.230 nan 0.000 0.473 467 N N -0.656 118.153 118.700 0.181 0.000 2.525 467 N HA 0.157 4.897 4.740 -0.000 0.000 0.288 467 N C 0.147 175.718 175.510 0.103 0.000 1.242 467 N CA -0.705 52.495 53.050 0.249 0.000 0.905 467 N CB 1.374 39.971 38.487 0.184 0.000 1.258 467 N HN 0.662 nan 8.380 nan 0.000 0.551 468 D N 0.071 120.577 120.400 0.177 0.000 2.221 468 D HA -0.232 4.408 4.640 -0.000 0.000 0.204 468 D C 0.922 177.205 176.300 -0.028 0.000 0.982 468 D CA 1.351 55.356 54.000 0.009 0.000 0.857 468 D CB -0.175 40.648 40.800 0.037 0.000 0.934 468 D HN 0.511 nan 8.370 nan 0.000 0.475 469 E N 0.562 120.789 120.200 0.045 0.000 2.072 469 E HA -0.097 4.252 4.350 -0.000 0.000 0.191 469 E C 2.447 179.073 176.600 0.045 0.000 0.985 469 E CA 0.347 56.781 56.400 0.058 0.000 0.801 469 E CB -0.115 29.614 29.700 0.049 0.000 0.750 469 E HN 0.401 nan 8.360 nan 0.000 0.452 470 I N 1.392 121.957 120.570 -0.008 0.000 2.163 470 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 470 I C 2.472 178.577 176.117 -0.019 0.000 1.081 470 I CA 0.780 62.078 61.300 -0.004 0.000 1.353 470 I CB -1.165 36.798 38.000 -0.062 0.000 1.054 470 I HN 0.045 nan 8.210 nan 0.000 0.407 471 I N 1.377 121.823 120.570 -0.207 0.000 2.118 471 I HA -0.332 3.838 4.170 -0.000 0.000 0.241 471 I C 2.265 178.297 176.117 -0.141 0.000 1.070 471 I CA 1.658 62.776 61.300 -0.303 0.000 1.327 471 I CB -1.535 36.052 38.000 -0.688 0.000 1.034 471 I HN 0.350 nan 8.210 nan 0.000 0.405 472 N N 0.296 118.930 118.700 -0.111 0.000 2.244 472 N HA -0.184 4.556 4.740 -0.000 0.000 0.183 472 N C 1.905 177.400 175.510 -0.025 0.000 1.016 472 N CA 1.066 54.077 53.050 -0.064 0.000 0.866 472 N CB -0.420 38.057 38.487 -0.016 0.000 0.980 472 N HN 0.268 nan 8.380 nan 0.000 0.430 473 F N 0.927 120.836 119.950 -0.068 0.000 2.113 473 F HA -0.168 4.359 4.527 0.000 0.000 0.297 473 F C 2.412 178.150 175.800 -0.104 0.000 1.103 473 F CA 1.003 58.977 58.000 -0.042 0.000 1.248 473 F CB -0.608 38.419 39.000 0.045 0.000 0.999 473 F HN -0.045 nan 8.300 nan 0.000 0.475 474 Y N 0.041 120.328 120.300 -0.022 0.000 2.128 474 Y HA -0.320 4.230 4.550 -0.000 0.000 0.284 474 Y C 2.456 178.200 175.900 -0.261 0.000 1.154 474 Y CA 2.209 60.234 58.100 -0.125 0.000 1.149 474 Y CB -0.597 37.798 38.460 -0.109 0.000 0.976 474 Y HN 0.129 nan 8.280 nan 0.000 0.505 475 M N 0.648 120.144 119.600 -0.172 0.000 2.144 475 M HA -0.280 4.200 4.480 -0.000 0.000 0.260 475 M C 1.817 177.839 176.300 -0.464 0.000 1.067 475 M CA 1.916 57.051 55.300 -0.274 0.000 1.095 475 M CB -0.730 31.754 32.600 -0.193 0.000 1.365 475 M HN 0.343 nan 8.290 nan 0.000 0.406 476 N N -1.000 117.331 118.700 -0.614 0.000 2.166 476 N HA -0.159 4.580 4.740 -0.000 0.000 0.186 476 N C 1.614 176.440 175.510 -1.140 0.000 1.019 476 N CA 1.467 53.932 53.050 -0.974 0.000 0.856 476 N CB -0.136 37.507 38.487 -1.405 0.000 0.993 476 N HN 0.411 nan 8.380 nan 0.000 0.426 477 M N 0.609 119.610 119.600 -1.000 0.000 2.159 477 M HA -0.124 4.356 4.480 -0.000 0.000 0.263 477 M C 1.926 177.945 176.300 -0.469 0.000 1.063 477 M CA 1.191 56.107 55.300 -0.639 0.000 1.110 477 M CB -0.227 32.084 32.600 -0.482 0.000 1.374 477 M HN 0.180 nan 8.290 nan 0.000 0.411 478 L N -0.227 120.682 121.223 -0.522 0.000 2.093 478 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 478 L C 3.233 179.943 176.870 -0.268 0.000 1.085 478 L CA 1.448 56.069 54.840 -0.367 0.000 0.755 478 L CB -0.906 40.944 42.059 -0.348 0.000 0.904 478 L HN 0.432 nan 8.230 nan 0.000 0.435 479 M N -0.667 118.743 119.600 -0.317 0.000 2.319 479 M HA -0.143 4.337 4.480 -0.000 0.000 0.265 479 M C 2.106 178.295 176.300 -0.184 0.000 1.068 479 M CA 2.257 57.412 55.300 -0.242 0.000 1.118 479 M CB -1.034 31.386 32.600 -0.299 0.000 1.395 479 M HN 0.260 nan 8.290 nan 0.000 0.435 480 E N 0.418 120.489 120.200 -0.216 0.000 2.015 480 E HA -0.186 4.163 4.350 -0.000 0.000 0.191 480 E C 2.167 178.733 176.600 -0.056 0.000 0.991 480 E CA 2.084 58.438 56.400 -0.078 0.000 0.802 480 E CB -0.444 29.272 29.700 0.026 0.000 0.759 480 E HN 0.701 nan 8.360 nan 0.000 0.447 481 R N 0.250 120.701 120.500 -0.082 0.000 2.139 481 R HA -0.141 4.199 4.340 -0.000 0.000 0.243 481 R C 2.178 178.451 176.300 -0.045 0.000 1.145 481 R CA 1.637 57.703 56.100 -0.056 0.000 0.976 481 R CB -0.512 29.743 30.300 -0.075 0.000 0.866 481 R HN 0.324 nan 8.270 nan 0.000 0.449 482 S N 0.068 115.731 115.700 -0.061 0.000 2.500 482 S HA -0.101 4.369 4.470 -0.000 0.000 0.239 482 S C 1.434 176.024 174.600 -0.016 0.000 0.989 482 S CA 0.911 59.088 58.200 -0.037 0.000 0.951 482 S CB -0.097 63.077 63.200 -0.044 0.000 0.759 482 S HN 0.397 nan 8.310 nan 0.000 0.523 483 K N 0.953 121.343 120.400 -0.016 0.000 2.155 483 K HA 0.060 4.380 4.320 -0.000 0.000 0.203 483 K C 0.673 177.275 176.600 0.003 0.000 1.052 483 K CA 0.559 56.845 56.287 -0.003 0.000 0.948 483 K CB -0.097 32.403 32.500 -0.001 0.000 0.728 483 K HN 0.617 nan 8.250 nan 0.000 0.448 484 E N 1.702 121.903 120.200 0.001 0.000 2.459 484 E HA -0.056 4.294 4.350 -0.000 0.000 0.264 484 E C -0.371 176.234 176.600 0.010 0.000 1.055 484 E CA 0.485 56.888 56.400 0.006 0.000 0.957 484 E CB 0.492 30.195 29.700 0.006 0.000 0.952 484 E HN 0.068 nan 8.360 nan 0.000 0.448 485 K N 0.342 120.749 120.400 0.012 0.000 2.258 485 K HA 0.223 4.543 4.320 -0.000 0.000 0.264 485 K C 0.889 177.498 176.600 0.015 0.000 1.007 485 K CA 0.398 56.694 56.287 0.014 0.000 0.941 485 K CB 0.708 33.216 32.500 0.014 0.000 0.966 485 K HN 0.805 nan 8.250 nan 0.000 0.480 486 G N 0.780 109.590 108.800 0.018 0.000 2.176 486 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.253 486 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.253 486 G C -0.113 174.799 174.900 0.020 0.000 0.979 486 G CA -0.133 44.978 45.100 0.019 0.000 0.641 486 G HN 0.399 nan 8.290 nan 0.000 0.530 487 L N 0.312 121.546 121.223 0.020 0.000 2.354 487 L HA 0.551 4.891 4.340 -0.000 0.000 0.264 487 L C -2.299 174.586 176.870 0.026 0.000 1.008 487 L CA -2.409 52.443 54.840 0.019 0.000 0.819 487 L CB 2.227 44.292 42.059 0.009 0.000 1.339 487 L HN -0.150 nan 8.230 nan 0.000 0.420 488 P HA 0.110 nan 4.420 nan 0.000 0.276 488 P C -0.760 176.565 177.300 0.043 0.000 1.230 488 P CA -0.439 62.690 63.100 0.048 0.000 0.776 488 P CB 0.868 32.603 31.700 0.059 0.000 0.888 489 S N 1.626 117.359 115.700 0.055 0.000 2.562 489 S HA 0.368 4.837 4.470 -0.000 0.000 0.281 489 S C 0.032 174.668 174.600 0.061 0.000 1.333 489 S CA -0.461 57.767 58.200 0.047 0.000 1.052 489 S CB 0.166 63.397 63.200 0.052 0.000 0.884 489 S HN 0.213 nan 8.310 nan 0.000 0.506 490 V N 3.430 123.362 119.914 0.030 0.000 2.876 490 V HA 0.476 4.596 4.120 -0.000 0.000 0.312 490 V C -0.532 175.569 176.094 0.012 0.000 1.085 490 V CA -0.725 61.590 62.300 0.026 0.000 0.945 490 V CB 1.940 33.745 31.823 -0.030 0.000 1.017 490 V HN 1.043 nan 8.190 nan 0.000 0.428 491 H N 3.113 122.137 119.070 -0.077 0.000 2.744 491 H HA 0.759 5.315 4.556 0.000 0.000 0.339 491 H C -0.873 174.321 175.328 -0.224 0.000 1.004 491 H CA -0.301 55.640 56.048 -0.179 0.000 1.257 491 H CB 1.919 31.547 29.762 -0.223 0.000 1.552 491 H HN 0.821 nan 8.280 nan 0.000 0.522 492 A N 5.403 127.733 122.820 -0.817 0.000 2.304 492 A HA 0.544 4.864 4.320 -0.000 0.000 0.323 492 A C -1.168 176.022 177.584 -0.656 0.000 1.195 492 A CA -0.563 51.164 52.037 -0.515 0.000 0.826 492 A CB 0.399 19.207 19.000 -0.320 0.000 1.184 492 A HN 0.489 nan 8.150 nan 0.000 0.496 493 F N 1.265 121.034 119.950 -0.301 0.000 2.371 493 F HA 0.332 4.859 4.527 -0.000 0.000 0.329 493 F C 1.088 176.862 175.800 -0.045 0.000 1.107 493 F CA -0.355 57.529 58.000 -0.194 0.000 1.137 493 F CB 1.052 39.835 39.000 -0.362 0.000 1.214 493 F HN 0.758 nan 8.300 nan 0.000 0.536 494 N N -1.710 117.162 118.700 0.287 0.000 2.467 494 N HA 0.104 4.844 4.740 -0.000 0.000 0.262 494 N C 0.559 176.196 175.510 0.211 0.000 1.234 494 N CA -0.151 53.025 53.050 0.210 0.000 0.952 494 N CB 0.151 38.820 38.487 0.304 0.000 1.158 494 N HN 0.662 nan 8.380 nan 0.000 0.463 495 T N -2.846 111.670 114.554 -0.063 0.000 3.309 495 T HA -0.043 4.307 4.350 -0.000 0.000 0.265 495 T C 0.348 174.942 174.700 -0.176 0.000 1.194 495 T CA 0.737 62.781 62.100 -0.094 0.000 1.037 495 T CB -1.180 67.599 68.868 -0.148 0.000 0.917 495 T HN 0.561 nan 8.240 nan 0.000 0.558 496 F N -1.444 118.755 119.950 0.416 0.000 2.680 496 F HA 0.324 4.851 4.527 -0.000 0.000 0.290 496 F C 1.671 177.666 175.800 0.325 0.000 1.114 496 F CA -1.149 57.088 58.000 0.395 0.000 1.333 496 F CB -0.205 39.078 39.000 0.471 0.000 1.091 496 F HN 0.136 nan 8.300 nan 0.000 0.606 497 F N 1.202 121.361 119.950 0.348 0.000 2.015 497 F HA -0.341 4.186 4.527 -0.000 0.000 0.297 497 F C 2.353 178.043 175.800 -0.183 0.000 1.141 497 F CA 1.806 59.747 58.000 -0.098 0.000 1.192 497 F CB -0.986 38.049 39.000 0.057 0.000 0.957 497 F HN 0.021 nan 8.300 nan 0.000 0.491 498 F N 1.167 121.011 119.950 -0.177 0.000 2.091 498 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 498 F C 2.454 178.097 175.800 -0.261 0.000 1.103 498 F CA 2.562 60.369 58.000 -0.321 0.000 1.228 498 F CB -1.105 37.858 39.000 -0.062 0.000 0.984 498 F HN 0.048 nan 8.300 nan 0.000 0.477 499 T N -0.053 114.481 114.554 -0.034 0.000 2.652 499 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 499 T C 1.877 176.438 174.700 -0.231 0.000 1.039 499 T CA 1.801 63.855 62.100 -0.077 0.000 1.153 499 T CB -0.352 68.594 68.868 0.129 0.000 0.863 499 T HN 0.031 nan 8.240 nan 0.000 0.428 500 K N 1.163 121.435 120.400 -0.214 0.000 2.032 500 K HA -0.045 4.274 4.320 -0.000 0.000 0.209 500 K C 2.075 178.404 176.600 -0.450 0.000 1.048 500 K CA 1.044 57.163 56.287 -0.280 0.000 0.927 500 K CB -0.913 31.387 32.500 -0.333 0.000 0.712 500 K HN 0.247 nan 8.250 nan 0.000 0.441 501 L N 1.013 121.807 121.223 -0.716 0.000 2.131 501 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 501 L C 2.031 178.559 176.870 -0.571 0.000 1.092 501 L CA 1.871 56.264 54.840 -0.747 0.000 0.759 501 L CB -0.431 40.934 42.059 -1.156 0.000 0.903 501 L HN 0.200 nan 8.230 nan 0.000 0.435 502 K N -1.226 118.784 120.400 -0.650 0.000 2.186 502 K HA -0.072 4.247 4.320 -0.000 0.000 0.202 502 K C 1.803 178.224 176.600 -0.299 0.000 1.052 502 K CA 1.443 57.410 56.287 -0.533 0.000 0.965 502 K CB 0.014 32.102 32.500 -0.686 0.000 0.746 502 K HN 0.593 nan 8.250 nan 0.000 0.457 503 T N -3.277 111.129 114.554 -0.248 0.000 3.037 503 T HA 0.255 4.605 4.350 -0.000 0.000 0.251 503 T C 1.455 176.081 174.700 -0.123 0.000 1.079 503 T CA 0.357 62.369 62.100 -0.148 0.000 1.067 503 T CB 0.644 69.453 68.868 -0.099 0.000 0.948 503 T HN 0.125 nan 8.240 nan 0.000 0.496 504 A N 0.477 123.205 122.820 -0.154 0.000 2.358 504 A HA 0.742 5.061 4.320 -0.000 0.000 0.223 504 A C 1.286 178.800 177.584 -0.117 0.000 1.218 504 A CA 0.312 52.279 52.037 -0.116 0.000 0.942 504 A CB -0.139 18.797 19.000 -0.105 0.000 1.005 504 A HN 1.397 nan 8.150 nan 0.000 0.514 505 G N -1.598 107.111 108.800 -0.153 0.000 2.746 505 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.685 505 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.685 505 G C 0.253 175.104 174.900 -0.082 0.000 1.350 505 G CA 0.077 45.119 45.100 -0.097 0.000 0.837 505 G HN 0.985 nan 8.290 nan 0.000 0.564 506 Y N 0.487 120.724 120.300 -0.105 0.000 2.114 506 Y HA -0.213 4.337 4.550 -0.000 0.000 0.282 506 Y C 3.005 178.886 175.900 -0.031 0.000 1.165 506 Y CA 2.929 60.999 58.100 -0.050 0.000 1.148 506 Y CB -0.104 38.348 38.460 -0.013 0.000 0.972 506 Y HN 0.650 nan 8.280 nan 0.000 0.504 507 Q N 0.502 120.274 119.800 -0.046 0.000 2.376 507 Q HA -0.175 4.165 4.340 -0.000 0.000 0.211 507 Q C 1.825 177.728 176.000 -0.162 0.000 0.986 507 Q CA 1.426 57.163 55.803 -0.110 0.000 0.886 507 Q CB -0.456 28.287 28.738 0.008 0.000 0.927 507 Q HN 0.594 nan 8.270 nan 0.000 0.457 508 A N -1.303 121.407 122.820 -0.183 0.000 2.220 508 A HA 0.164 4.483 4.320 -0.000 0.000 0.211 508 A C 1.370 178.832 177.584 -0.204 0.000 1.176 508 A CA 0.741 52.696 52.037 -0.137 0.000 0.834 508 A CB 0.365 19.290 19.000 -0.126 0.000 0.868 508 A HN 0.299 nan 8.150 nan 0.000 0.488 509 V N -2.840 116.836 119.914 -0.397 0.000 3.398 509 V HA 0.115 4.235 4.120 -0.000 0.000 0.298 509 V C 1.566 177.556 176.094 -0.173 0.000 1.496 509 V CA 0.653 62.584 62.300 -0.614 0.000 1.044 509 V CB -0.519 30.763 31.823 -0.902 0.000 0.880 509 V HN 0.537 nan 8.190 nan 0.000 0.443 510 K N 1.579 121.746 120.400 -0.388 0.000 2.218 510 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 510 K C 1.899 178.545 176.600 0.076 0.000 1.046 510 K CA 1.830 57.889 56.287 -0.379 0.000 0.933 510 K CB -0.354 31.733 32.500 -0.688 0.000 0.728 510 K HN 0.459 nan 8.250 nan 0.000 0.454 511 R N -0.739 119.884 120.500 0.205 0.000 2.317 511 R HA 0.029 4.369 4.340 -0.000 0.000 0.208 511 R C 1.059 177.581 176.300 0.369 0.000 0.914 511 R CA 0.288 56.541 56.100 0.256 0.000 1.060 511 R CB 0.019 30.433 30.300 0.190 0.000 1.015 511 R HN 0.297 nan 8.270 nan 0.000 0.498 512 W N 1.024 122.410 121.300 0.144 0.000 2.425 512 W HA -0.060 4.600 4.660 -0.000 0.000 0.277 512 W C 1.508 178.113 176.519 0.144 0.000 1.231 512 W CA 1.082 58.536 57.345 0.181 0.000 1.248 512 W CB -0.374 29.273 29.460 0.312 0.000 1.117 512 W HN -0.061 nan 8.180 nan 0.000 0.568 513 T N -2.597 112.180 114.554 0.372 0.000 3.240 513 T HA 0.226 4.576 4.350 -0.000 0.000 0.248 513 T C 1.113 175.889 174.700 0.126 0.000 0.929 513 T CA -0.343 61.872 62.100 0.191 0.000 0.939 513 T CB 0.195 69.178 68.868 0.191 0.000 1.114 513 T HN 0.088 nan 8.240 nan 0.000 0.558 514 K N 1.556 122.029 120.400 0.123 0.000 2.228 514 K HA 0.114 4.433 4.320 -0.000 0.000 0.202 514 K C 1.444 178.074 176.600 0.051 0.000 1.051 514 K CA 0.660 56.998 56.287 0.086 0.000 0.960 514 K CB 0.168 32.716 32.500 0.081 0.000 0.743 514 K HN 0.255 nan 8.250 nan 0.000 0.458 515 K N 0.437 120.859 120.400 0.037 0.000 2.514 515 K HA 0.152 4.472 4.320 -0.000 0.000 0.207 515 K C -1.105 175.493 176.600 -0.003 0.000 1.035 515 K CA -0.204 56.094 56.287 0.019 0.000 1.113 515 K CB 1.678 34.189 32.500 0.018 0.000 0.846 515 K HN -0.092 nan 8.250 nan 0.000 0.491 516 V N 0.929 120.825 119.914 -0.031 0.000 2.777 516 V HA 0.176 4.295 4.120 -0.000 0.000 0.306 516 V C -2.020 174.005 176.094 -0.115 0.000 1.112 516 V CA -0.894 61.349 62.300 -0.095 0.000 0.917 516 V CB 2.111 33.808 31.823 -0.209 0.000 1.018 516 V HN 0.111 nan 8.190 nan 0.000 0.426 517 D N 4.949 125.298 120.400 -0.086 0.000 2.441 517 D HA 0.263 4.903 4.640 -0.000 0.000 0.221 517 D C 1.034 177.249 176.300 -0.142 0.000 1.156 517 D CA 0.174 54.146 54.000 -0.047 0.000 0.896 517 D CB 1.458 42.273 40.800 0.024 0.000 1.028 517 D HN 0.283 nan 8.370 nan 0.000 0.509 518 V N 3.618 123.364 119.914 -0.280 0.000 2.313 518 V HA -0.306 3.814 4.120 -0.000 0.000 0.253 518 V C 1.645 177.510 176.094 -0.381 0.000 1.070 518 V CA 1.741 63.796 62.300 -0.409 0.000 1.057 518 V CB -0.645 30.870 31.823 -0.514 0.000 0.653 518 V HN 0.594 nan 8.190 nan 0.000 0.450 519 F N 0.291 120.153 119.950 -0.147 0.000 2.802 519 F HA 0.025 4.552 4.527 0.000 0.000 0.300 519 F C 2.026 177.622 175.800 -0.340 0.000 1.168 519 F CA 0.738 58.476 58.000 -0.438 0.000 1.433 519 F CB -0.449 38.375 39.000 -0.292 0.000 1.115 519 F HN 0.257 nan 8.300 nan 0.000 0.582 520 S N -1.264 114.405 115.700 -0.051 0.000 2.572 520 S HA 0.355 4.825 4.470 -0.000 0.000 0.228 520 S C 0.118 174.718 174.600 0.001 0.000 0.963 520 S CA -0.335 57.855 58.200 -0.017 0.000 0.939 520 S CB -0.789 62.414 63.200 0.005 0.000 0.804 520 S HN -0.051 nan 8.310 nan 0.000 0.480 521 V N 0.569 120.492 119.914 0.015 0.000 3.158 521 V HA 0.489 4.609 4.120 -0.000 0.000 0.315 521 V C 0.302 176.526 176.094 0.217 0.000 1.148 521 V CA -0.884 61.479 62.300 0.105 0.000 1.042 521 V CB 1.610 33.512 31.823 0.132 0.000 1.101 521 V HN 0.109 nan 8.190 nan 0.000 0.448 522 D N 0.005 120.545 120.400 0.232 0.000 2.262 522 D HA 0.286 4.926 4.640 -0.000 0.000 0.212 522 D C 0.206 176.719 176.300 0.354 0.000 0.964 522 D CA 1.233 55.413 54.000 0.300 0.000 0.875 522 D CB 0.854 41.762 40.800 0.180 0.000 0.996 522 D HN 0.370 nan 8.370 nan 0.000 0.497 523 I N 1.345 122.067 120.570 0.253 0.000 2.498 523 I HA 0.243 4.413 4.170 -0.000 0.000 0.290 523 I C -0.830 175.400 176.117 0.188 0.000 1.032 523 I CA -0.602 60.812 61.300 0.189 0.000 1.073 523 I CB 2.768 40.831 38.000 0.105 0.000 1.251 523 I HN -0.333 nan 8.210 nan 0.000 0.426 524 L N 6.808 128.140 121.223 0.181 0.000 2.298 524 L HA 0.518 4.858 4.340 -0.000 0.000 0.284 524 L C -0.659 176.322 176.870 0.185 0.000 1.013 524 L CA -0.581 54.404 54.840 0.242 0.000 0.824 524 L CB 1.308 43.574 42.059 0.346 0.000 1.221 524 L HN 0.377 nan 8.230 nan 0.000 0.418 525 L N 4.625 125.930 121.223 0.137 0.000 2.276 525 L HA 0.437 4.777 4.340 -0.000 0.000 0.286 525 L C -0.414 176.561 176.870 0.175 0.000 1.061 525 L CA -0.629 54.258 54.840 0.079 0.000 0.807 525 L CB 1.769 43.812 42.059 -0.026 0.000 1.177 525 L HN 0.324 nan 8.230 nan 0.000 0.429 526 V N 4.654 124.634 119.914 0.109 0.000 2.327 526 V HA 0.269 4.388 4.120 -0.000 0.000 0.272 526 V C -2.273 173.846 176.094 0.041 0.000 1.019 526 V CA -1.661 60.702 62.300 0.105 0.000 0.814 526 V CB 1.148 32.991 31.823 0.033 0.000 1.040 526 V HN 0.595 nan 8.190 nan 0.000 0.440 527 P HA 0.371 nan 4.420 nan 0.000 0.271 527 P C -0.495 176.884 177.300 0.132 0.000 1.218 527 P CA 0.096 63.229 63.100 0.055 0.000 0.780 527 P CB 0.913 32.619 31.700 0.010 0.000 0.901 528 I N 1.959 122.622 120.570 0.155 0.000 2.498 528 I HA 0.274 4.444 4.170 -0.000 0.000 0.290 528 I C 0.120 176.387 176.117 0.251 0.000 1.032 528 I CA -0.685 60.686 61.300 0.119 0.000 1.073 528 I CB 1.658 39.550 38.000 -0.180 0.000 1.251 528 I HN 0.396 nan 8.210 nan 0.000 0.426 529 H N 7.407 126.507 119.070 0.051 0.000 2.504 529 H HA 0.416 4.971 4.556 -0.000 0.000 0.322 529 H C -0.926 174.275 175.328 -0.211 0.000 1.055 529 H CA -0.551 55.278 56.048 -0.366 0.000 1.231 529 H CB 1.589 31.081 29.762 -0.450 0.000 1.417 529 H HN 0.534 nan 8.280 nan 0.000 0.472 530 L N 5.557 126.351 121.223 -0.714 0.000 3.108 530 L HA 0.182 4.522 4.340 -0.000 0.000 0.251 530 L C 1.459 177.997 176.870 -0.554 0.000 1.315 530 L CA 0.393 54.978 54.840 -0.426 0.000 1.048 530 L CB 0.387 42.359 42.059 -0.145 0.000 1.432 530 L HN 1.117 nan 8.230 nan 0.000 0.543 531 G N 1.183 109.380 108.800 -1.006 0.000 3.444 531 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.222 531 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.222 531 G C 0.713 175.417 174.900 -0.326 0.000 1.358 531 G CA 0.751 45.542 45.100 -0.516 0.000 0.880 531 G HN 0.461 nan 8.290 nan 0.000 0.555 532 V N -2.507 117.234 119.914 -0.289 0.000 3.261 532 V HA 0.705 4.825 4.120 -0.000 0.000 0.330 532 V C -0.206 175.646 176.094 -0.403 0.000 1.461 532 V CA 0.699 62.931 62.300 -0.112 0.000 1.127 532 V CB 0.236 32.145 31.823 0.144 0.000 1.044 532 V HN 1.275 nan 8.190 nan 0.000 0.499 533 H N -0.777 117.939 119.070 -0.590 0.000 2.996 533 H HA 0.650 5.206 4.556 -0.000 0.000 0.368 533 H C -2.209 172.812 175.328 -0.511 0.000 1.185 533 H CA -1.116 54.636 56.048 -0.493 0.000 1.160 533 H CB 1.820 31.396 29.762 -0.311 0.000 1.820 533 H HN 0.287 nan 8.280 nan 0.000 0.547 534 W N 3.530 124.435 121.300 -0.658 0.000 2.606 534 W HA 0.627 5.287 4.660 -0.000 0.000 0.332 534 W C -0.603 175.540 176.519 -0.626 0.000 1.052 534 W CA -0.334 56.730 57.345 -0.469 0.000 1.223 534 W CB 1.675 30.983 29.460 -0.253 0.000 1.383 534 W HN 0.546 nan 8.180 nan 0.000 0.524 535 C N 2.104 121.366 119.300 -0.063 0.000 3.285 535 C HA 0.757 5.217 4.460 -0.000 0.000 0.320 535 C C -1.079 173.846 174.990 -0.107 0.000 1.411 535 C CA -0.805 58.106 59.018 -0.178 0.000 1.429 535 C CB 1.497 29.083 27.740 -0.257 0.000 1.812 535 C HN 0.516 nan 8.230 nan 0.000 0.454 536 L N 1.603 122.709 121.223 -0.195 0.000 2.431 536 L HA 0.849 5.189 4.340 -0.000 0.000 0.266 536 L C -0.504 176.301 176.870 -0.109 0.000 0.978 536 L CA -0.100 54.673 54.840 -0.112 0.000 0.822 536 L CB 1.514 43.536 42.059 -0.063 0.000 1.310 536 L HN 0.924 nan 8.230 nan 0.000 0.409 537 A N 4.355 127.143 122.820 -0.053 0.000 2.342 537 A HA 0.871 5.191 4.320 -0.000 0.000 0.323 537 A C -1.516 176.103 177.584 0.060 0.000 1.125 537 A CA -0.542 51.514 52.037 0.030 0.000 0.785 537 A CB 1.683 20.666 19.000 -0.029 0.000 1.221 537 A HN 0.557 nan 8.150 nan 0.000 0.463 538 V N 2.720 122.708 119.914 0.123 0.000 2.525 538 V HA 0.357 4.477 4.120 -0.000 0.000 0.299 538 V C -0.473 175.688 176.094 0.113 0.000 1.034 538 V CA -0.611 61.749 62.300 0.101 0.000 0.863 538 V CB 1.587 33.460 31.823 0.084 0.000 0.999 538 V HN 0.643 nan 8.190 nan 0.000 0.423 539 V N 3.759 123.723 119.914 0.083 0.000 2.364 539 V HA 0.371 4.491 4.120 -0.000 0.000 0.272 539 V C -0.186 175.908 176.094 0.000 0.000 1.036 539 V CA -0.140 62.184 62.300 0.039 0.000 0.880 539 V CB 1.471 33.230 31.823 -0.106 0.000 0.991 539 V HN 0.886 nan 8.190 nan 0.000 0.460 540 D N 4.301 124.736 120.400 0.058 0.000 2.472 540 D HA 0.295 4.935 4.640 -0.000 0.000 0.234 540 D C 0.676 177.021 176.300 0.075 0.000 1.088 540 D CA -0.410 53.635 54.000 0.076 0.000 0.882 540 D CB 0.976 41.828 40.800 0.086 0.000 1.037 540 D HN 0.396 nan 8.370 nan 0.000 0.520 541 F N 1.948 122.085 119.950 0.313 0.000 2.333 541 F HA -0.076 4.451 4.527 -0.000 0.000 0.300 541 F C 2.329 178.189 175.800 0.101 0.000 1.083 541 F CA 0.667 58.876 58.000 0.349 0.000 1.395 541 F CB 0.181 39.444 39.000 0.439 0.000 1.056 541 F HN 0.208 nan 8.300 nan 0.000 0.529 542 R N 0.628 121.265 120.500 0.228 0.000 2.052 542 R HA -0.053 4.286 4.340 -0.000 0.000 0.226 542 R C 1.884 178.184 176.300 0.001 0.000 1.145 542 R CA 1.153 57.321 56.100 0.112 0.000 0.952 542 R CB -0.421 29.942 30.300 0.105 0.000 0.847 542 R HN 0.173 nan 8.270 nan 0.000 0.431 543 K N 0.855 121.242 120.400 -0.022 0.000 2.504 543 K HA -0.027 4.293 4.320 -0.000 0.000 0.195 543 K C 0.411 176.877 176.600 -0.225 0.000 1.036 543 K CA 0.307 56.551 56.287 -0.073 0.000 0.984 543 K CB 0.087 32.580 32.500 -0.010 0.000 0.788 543 K HN 0.049 nan 8.250 nan 0.000 0.488 544 K N 1.117 121.286 120.400 -0.384 0.000 3.069 544 K HA -0.204 4.115 4.320 -0.000 0.000 0.267 544 K C -1.321 174.543 176.600 -1.227 0.000 1.082 544 K CA 0.895 56.544 56.287 -1.064 0.000 0.782 544 K CB -1.362 30.628 32.500 -0.851 0.000 1.230 544 K HN 0.547 nan 8.250 nan 0.000 0.488 545 N N -0.728 117.690 118.700 -0.470 0.000 2.416 545 N HA 0.553 5.293 4.740 -0.000 0.000 0.276 545 N C -0.814 174.880 175.510 0.306 0.000 1.261 545 N CA -1.047 52.034 53.050 0.050 0.000 0.790 545 N CB 1.130 39.707 38.487 0.150 0.000 1.554 545 N HN 0.040 nan 8.380 nan 0.000 0.481 546 I N 0.352 121.153 120.570 0.385 0.000 2.354 546 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 546 I C -0.218 175.942 176.117 0.072 0.000 1.007 546 I CA -0.650 60.800 61.300 0.250 0.000 1.167 546 I CB 1.539 39.687 38.000 0.246 0.000 1.320 546 I HN 0.665 nan 8.210 nan 0.000 0.458 547 T N 5.331 119.848 114.554 -0.061 0.000 2.807 547 T HA 0.400 4.750 4.350 -0.000 0.000 0.279 547 T C -1.040 173.507 174.700 -0.256 0.000 0.993 547 T CA -0.397 61.419 62.100 -0.472 0.000 0.970 547 T CB 1.019 69.371 68.868 -0.861 0.000 0.950 547 T HN 0.365 nan 8.240 nan 0.000 0.441 548 Y N 4.645 124.653 120.300 -0.486 0.000 2.308 548 Y HA 0.571 5.121 4.550 0.000 0.000 0.329 548 Y C -1.553 174.102 175.900 -0.408 0.000 1.111 548 Y CA -0.773 57.164 58.100 -0.271 0.000 1.179 548 Y CB 0.741 39.072 38.460 -0.214 0.000 1.201 548 Y HN 0.687 nan 8.280 nan 0.000 0.483 549 Y N 4.558 124.447 120.300 -0.685 0.000 2.331 549 Y HA 0.324 4.874 4.550 -0.000 0.000 0.334 549 Y C -0.639 174.955 175.900 -0.510 0.000 0.960 549 Y CA -1.166 56.641 58.100 -0.487 0.000 1.130 549 Y CB 1.360 39.624 38.460 -0.326 0.000 1.164 549 Y HN 0.548 nan 8.280 nan 0.000 0.458 550 D N 1.073 121.395 120.400 -0.129 0.000 2.696 550 D HA 0.171 4.810 4.640 -0.000 0.000 0.251 550 D C 0.306 176.695 176.300 0.148 0.000 1.188 550 D CA -0.228 53.788 54.000 0.027 0.000 0.876 550 D CB 1.838 42.727 40.800 0.149 0.000 1.334 550 D HN 0.536 nan 8.370 nan 0.000 0.540 551 S N 2.473 118.272 115.700 0.164 0.000 2.603 551 S HA 0.043 4.513 4.470 -0.000 0.000 0.220 551 S C 1.342 175.866 174.600 -0.126 0.000 0.967 551 S CA 0.078 58.252 58.200 -0.044 0.000 0.920 551 S CB -0.015 62.883 63.200 -0.503 0.000 0.773 551 S HN 0.566 nan 8.310 nan 0.000 0.529 552 M N 0.644 120.241 119.600 -0.005 0.000 2.412 552 M HA 0.306 4.786 4.480 -0.000 0.000 0.315 552 M C 1.311 177.589 176.300 -0.036 0.000 1.092 552 M CA 0.395 55.652 55.300 -0.071 0.000 0.974 552 M CB 0.666 33.154 32.600 -0.187 0.000 1.437 552 M HN 0.543 nan 8.290 nan 0.000 0.524 553 G N 0.913 109.718 108.800 0.009 0.000 2.162 553 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.260 553 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.260 553 G C 0.416 175.341 174.900 0.042 0.000 0.976 553 G CA -0.005 45.105 45.100 0.016 0.000 0.655 553 G HN 0.612 nan 8.290 nan 0.000 0.533 554 G N -1.171 107.683 108.800 0.091 0.000 2.684 554 G HA2 0.510 4.470 3.960 -0.000 0.000 0.255 554 G HA3 0.510 4.470 3.960 -0.000 0.000 0.255 554 G C 0.832 175.807 174.900 0.125 0.000 1.219 554 G CA 0.263 45.425 45.100 0.103 0.000 0.901 554 G HN 0.337 nan 8.290 nan 0.000 0.548 555 I N -0.623 119.951 120.570 0.007 0.000 3.443 555 I HA 0.189 4.359 4.170 -0.000 0.000 0.277 555 I C 1.216 177.106 176.117 -0.377 0.000 1.169 555 I CA -0.262 60.995 61.300 -0.072 0.000 1.419 555 I CB -0.334 37.632 38.000 -0.057 0.000 1.331 555 I HN 0.467 nan 8.210 nan 0.000 0.458 556 N N 2.267 120.687 118.700 -0.467 0.000 2.698 556 N HA -0.240 4.500 4.740 -0.000 0.000 0.258 556 N C 0.486 175.680 175.510 -0.526 0.000 0.978 556 N CA 0.450 53.098 53.050 -0.670 0.000 0.777 556 N CB -0.789 36.878 38.487 -1.366 0.000 0.907 556 N HN 0.353 nan 8.380 nan 0.000 0.543 557 N N 0.304 118.850 118.700 -0.256 0.000 2.453 557 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 557 N C 1.547 177.009 175.510 -0.081 0.000 1.041 557 N CA 0.505 53.478 53.050 -0.129 0.000 0.900 557 N CB 0.053 38.514 38.487 -0.045 0.000 0.961 557 N HN 0.657 nan 8.380 nan 0.000 0.443 558 E N 1.086 121.229 120.200 -0.096 0.000 2.106 558 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 558 E C 1.735 178.346 176.600 0.018 0.000 0.984 558 E CA 0.863 57.243 56.400 -0.033 0.000 0.806 558 E CB 0.060 29.738 29.700 -0.036 0.000 0.750 558 E HN 0.261 nan 8.360 nan 0.000 0.458 559 A N 0.702 123.519 122.820 -0.005 0.000 1.908 559 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 559 A C 2.470 180.140 177.584 0.145 0.000 1.181 559 A CA 1.570 53.699 52.037 0.154 0.000 0.627 559 A CB -0.949 17.997 19.000 -0.090 0.000 0.818 559 A HN 0.537 nan 8.150 nan 0.000 0.445 560 C N -1.019 118.309 119.300 0.047 0.000 2.435 560 C HA -0.015 4.445 4.460 -0.000 0.000 0.279 560 C C 2.800 177.845 174.990 0.091 0.000 1.321 560 C CA 0.808 59.873 59.018 0.079 0.000 1.752 560 C CB -1.294 26.483 27.740 0.062 0.000 1.959 560 C HN 0.573 nan 8.230 nan 0.000 0.500 561 R N 0.611 121.153 120.500 0.069 0.000 2.090 561 R HA 0.029 4.369 4.340 -0.000 0.000 0.228 561 R C 2.048 178.381 176.300 0.055 0.000 1.110 561 R CA 1.094 57.230 56.100 0.060 0.000 0.973 561 R CB -0.340 29.982 30.300 0.038 0.000 0.869 561 R HN 0.523 nan 8.270 nan 0.000 0.440 562 I N 1.133 121.743 120.570 0.066 0.000 2.226 562 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 562 I C 2.250 178.411 176.117 0.073 0.000 1.100 562 I CA 1.406 62.729 61.300 0.038 0.000 1.374 562 I CB -0.203 37.806 38.000 0.014 0.000 1.057 562 I HN 0.157 nan 8.210 nan 0.000 0.413 563 L N -0.274 121.024 121.223 0.125 0.000 2.093 563 L HA -0.201 4.138 4.340 -0.000 0.000 0.208 563 L C 2.514 179.435 176.870 0.085 0.000 1.085 563 L CA 0.802 55.718 54.840 0.126 0.000 0.755 563 L CB -0.461 41.668 42.059 0.116 0.000 0.904 563 L HN 0.299 nan 8.230 nan 0.000 0.435 564 L N -0.297 120.952 121.223 0.043 0.000 2.156 564 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 564 L C 2.472 179.312 176.870 -0.050 0.000 1.095 564 L CA 1.528 56.350 54.840 -0.029 0.000 0.770 564 L CB -0.447 41.637 42.059 0.042 0.000 0.914 564 L HN 0.146 nan 8.230 nan 0.000 0.439 565 Q N -1.292 118.506 119.800 -0.002 0.000 2.050 565 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 565 Q C 2.134 178.087 176.000 -0.079 0.000 0.980 565 Q CA 2.153 57.936 55.803 -0.033 0.000 0.840 565 Q CB -0.715 28.015 28.738 -0.015 0.000 0.898 565 Q HN 0.651 nan 8.270 nan 0.000 0.424 566 Y N 0.335 120.561 120.300 -0.124 0.000 2.081 566 Y HA -0.267 4.283 4.550 0.000 0.000 0.280 566 Y C 1.710 177.509 175.900 -0.168 0.000 1.163 566 Y CA 2.000 60.036 58.100 -0.105 0.000 1.135 566 Y CB -0.418 38.042 38.460 0.001 0.000 0.970 566 Y HN 0.148 nan 8.280 nan 0.000 0.498 567 L N 0.104 121.190 121.223 -0.228 0.000 2.129 567 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 567 L C 2.449 178.990 176.870 -0.548 0.000 1.087 567 L CA 1.774 56.313 54.840 -0.501 0.000 0.757 567 L CB -0.552 40.956 42.059 -0.918 0.000 0.896 567 L HN 0.265 nan 8.230 nan 0.000 0.434 568 K N -0.520 119.647 120.400 -0.387 0.000 2.062 568 K HA -0.151 4.169 4.320 -0.000 0.000 0.205 568 K C 2.156 178.597 176.600 -0.265 0.000 1.051 568 K CA 1.094 57.264 56.287 -0.194 0.000 0.941 568 K CB -0.034 32.413 32.500 -0.087 0.000 0.719 568 K HN 0.411 nan 8.250 nan 0.000 0.440 569 Q N 0.283 119.795 119.800 -0.480 0.000 2.172 569 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 569 Q C 1.886 177.497 176.000 -0.649 0.000 0.964 569 Q CA 0.751 56.109 55.803 -0.742 0.000 0.855 569 Q CB 0.159 28.035 28.738 -1.435 0.000 0.918 569 Q HN 0.250 nan 8.270 nan 0.000 0.444 570 E N 0.731 120.607 120.200 -0.541 0.000 2.031 570 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 570 E C 2.047 178.723 176.600 0.127 0.000 0.994 570 E CA 0.812 57.136 56.400 -0.128 0.000 0.800 570 E CB -0.301 29.290 29.700 -0.183 0.000 0.752 570 E HN 0.107 nan 8.360 nan 0.000 0.447 571 S N 0.076 115.862 115.700 0.143 0.000 2.423 571 S HA -0.150 4.320 4.470 -0.000 0.000 0.238 571 S C 1.970 176.525 174.600 -0.076 0.000 1.028 571 S CA 0.883 59.000 58.200 -0.138 0.000 1.000 571 S CB -0.116 62.948 63.200 -0.226 0.000 0.797 571 S HN 0.175 nan 8.310 nan 0.000 0.487 572 I N 0.157 120.692 120.570 -0.058 0.000 2.385 572 I HA -0.024 4.146 4.170 -0.000 0.000 0.244 572 I C 2.218 178.337 176.117 0.004 0.000 1.089 572 I CA 1.200 62.475 61.300 -0.042 0.000 1.410 572 I CB -0.309 37.651 38.000 -0.067 0.000 1.117 572 I HN 0.262 nan 8.210 nan 0.000 0.429 573 D N 0.718 121.134 120.400 0.027 0.000 2.123 573 D HA -0.208 4.431 4.640 -0.000 0.000 0.196 573 D C 2.071 178.436 176.300 0.109 0.000 0.992 573 D CA 1.497 55.562 54.000 0.109 0.000 0.833 573 D CB 0.322 41.270 40.800 0.247 0.000 0.954 573 D HN 0.013 nan 8.370 nan 0.000 0.455 574 K N -0.201 120.271 120.400 0.120 0.000 2.190 574 K HA 0.139 4.459 4.320 -0.000 0.000 0.202 574 K C 1.682 178.331 176.600 0.083 0.000 1.045 574 K CA 0.580 56.940 56.287 0.123 0.000 0.976 574 K CB 0.066 32.675 32.500 0.182 0.000 0.849 574 K HN 0.137 nan 8.250 nan 0.000 0.468 575 K N 0.718 121.150 120.400 0.052 0.000 2.374 575 K HA 0.154 4.474 4.320 -0.000 0.000 0.196 575 K C -0.098 176.489 176.600 -0.023 0.000 1.023 575 K CA -0.218 56.066 56.287 -0.005 0.000 1.103 575 K CB 0.561 33.011 32.500 -0.084 0.000 0.848 575 K HN -0.133 nan 8.250 nan 0.000 0.528 576 R N 1.138 121.631 120.500 -0.010 0.000 3.946 576 R HA -0.192 4.148 4.340 -0.000 0.000 0.329 576 R C -0.292 175.991 176.300 -0.029 0.000 1.209 576 R CA 1.465 57.557 56.100 -0.012 0.000 0.909 576 R CB -2.021 28.278 30.300 -0.002 0.000 1.355 576 R HN 0.564 nan 8.270 nan 0.000 0.539 577 K N -1.271 119.098 120.400 -0.052 0.000 2.316 577 K HA 0.604 4.924 4.320 -0.000 0.000 0.234 577 K C -0.696 175.871 176.600 -0.054 0.000 1.054 577 K CA -0.984 55.270 56.287 -0.055 0.000 0.879 577 K CB 1.535 33.992 32.500 -0.073 0.000 1.252 577 K HN 0.007 nan 8.250 nan 0.000 0.471 578 E N 0.718 120.893 120.200 -0.042 0.000 2.156 578 E HA 0.197 4.547 4.350 -0.000 0.000 0.279 578 E C -1.311 175.289 176.600 -0.000 0.000 0.965 578 E CA -0.963 55.426 56.400 -0.017 0.000 0.789 578 E CB 0.670 30.360 29.700 -0.017 0.000 1.098 578 E HN 0.438 nan 8.360 nan 0.000 0.397 579 F N 3.550 123.416 119.950 -0.140 0.000 2.608 579 F HA 0.030 4.557 4.527 -0.000 0.000 0.380 579 F C 0.216 175.971 175.800 -0.075 0.000 1.083 579 F CA 0.145 58.058 58.000 -0.144 0.000 1.266 579 F CB 0.584 39.499 39.000 -0.142 0.000 1.076 579 F HN 0.375 nan 8.300 nan 0.000 0.574 580 D N 4.077 124.037 120.400 -0.735 0.000 2.456 580 D HA 0.096 4.736 4.640 -0.000 0.000 0.219 580 D C 1.114 177.048 176.300 -0.610 0.000 1.126 580 D CA 0.100 53.811 54.000 -0.480 0.000 0.890 580 D CB 0.772 41.424 40.800 -0.247 0.000 1.025 580 D HN 0.650 nan 8.370 nan 0.000 0.511 581 T N 0.492 114.847 114.554 -0.332 0.000 3.072 581 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 581 T C 0.953 175.827 174.700 0.289 0.000 1.127 581 T CA -0.231 61.843 62.100 -0.044 0.000 1.107 581 T CB -0.442 68.465 68.868 0.066 0.000 0.910 581 T HN 0.423 nan 8.240 nan 0.000 0.513 582 N N 1.142 119.924 118.700 0.137 0.000 2.315 582 N HA 0.171 4.911 4.740 -0.000 0.000 0.270 582 N C 1.243 176.836 175.510 0.137 0.000 1.329 582 N CA 0.739 53.860 53.050 0.117 0.000 0.860 582 N CB -0.397 38.115 38.487 0.042 0.000 1.095 582 N HN 0.579 nan 8.380 nan 0.000 0.487 583 G N 3.089 111.947 108.800 0.096 0.000 2.194 583 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.236 583 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.236 583 G C -0.401 174.460 174.900 -0.065 0.000 0.987 583 G CA -0.317 44.776 45.100 -0.013 0.000 0.635 583 G HN 0.619 nan 8.290 nan 0.000 0.520 584 W N 1.970 123.305 121.300 0.058 0.000 2.368 584 W HA 0.574 5.234 4.660 -0.000 0.000 0.316 584 W C 0.797 177.378 176.519 0.103 0.000 1.375 584 W CA 0.049 57.459 57.345 0.107 0.000 1.261 584 W CB 0.683 30.241 29.460 0.164 0.000 1.298 584 W HN 0.257 nan 8.180 nan 0.000 0.539 585 Q N 4.526 124.466 119.800 0.233 0.000 2.314 585 Q HA 0.408 4.748 4.340 -0.000 0.000 0.259 585 Q C -1.106 175.104 176.000 0.349 0.000 0.951 585 Q CA -0.499 55.434 55.803 0.216 0.000 0.909 585 Q CB 0.688 29.476 28.738 0.083 0.000 1.236 585 Q HN 0.499 nan 8.270 nan 0.000 0.444 586 L N 6.956 128.362 121.223 0.306 0.000 2.276 586 L HA 0.574 4.914 4.340 -0.000 0.000 0.286 586 L C -0.476 176.590 176.870 0.327 0.000 1.024 586 L CA -0.633 54.379 54.840 0.286 0.000 0.826 586 L CB -0.078 42.099 42.059 0.197 0.000 1.211 586 L HN 0.656 nan 8.230 nan 0.000 0.422 587 F N 0.856 120.830 119.950 0.040 0.000 2.754 587 F HA 0.762 5.289 4.527 -0.000 0.000 0.320 587 F C -0.837 174.955 175.800 -0.014 0.000 1.156 587 F CA -0.955 57.046 58.000 0.001 0.000 0.950 587 F CB 2.059 41.049 39.000 -0.017 0.000 1.388 587 F HN 0.167 nan 8.300 nan 0.000 0.485 588 S N 1.377 117.032 115.700 -0.076 0.000 2.594 588 S HA 0.441 4.911 4.470 -0.000 0.000 0.296 588 S C -1.238 173.291 174.600 -0.118 0.000 1.124 588 S CA -0.881 57.200 58.200 -0.199 0.000 1.011 588 S CB 0.854 64.037 63.200 -0.028 0.000 1.016 588 S HN 0.551 nan 8.310 nan 0.000 0.485 589 K N 3.459 123.663 120.400 -0.326 0.000 2.448 589 K HA 0.175 4.495 4.320 -0.000 0.000 0.278 589 K C 0.022 176.579 176.600 -0.072 0.000 1.009 589 K CA 0.165 56.336 56.287 -0.193 0.000 0.995 589 K CB 0.243 32.496 32.500 -0.411 0.000 0.917 589 K HN 0.565 nan 8.250 nan 0.000 0.481 590 K N 0.496 120.886 120.400 -0.016 0.000 2.118 590 K HA 0.070 4.390 4.320 -0.000 0.000 0.264 590 K C 1.398 177.989 176.600 -0.015 0.000 1.000 590 K CA -0.220 56.066 56.287 -0.003 0.000 0.929 590 K CB 0.806 33.313 32.500 0.011 0.000 1.021 590 K HN 0.617 nan 8.250 nan 0.000 0.463 591 S N 1.291 116.988 115.700 -0.006 0.000 2.407 591 S HA -0.238 4.232 4.470 -0.000 0.000 0.235 591 S C 1.402 175.999 174.600 -0.005 0.000 1.036 591 S CA 1.333 59.529 58.200 -0.007 0.000 1.013 591 S CB -0.320 62.875 63.200 -0.007 0.000 0.820 591 S HN 0.710 nan 8.310 nan 0.000 0.476 592 Q N 0.507 120.304 119.800 -0.005 0.000 2.403 592 Q HA 0.213 4.552 4.340 -0.000 0.000 0.203 592 Q C 1.005 177.002 176.000 -0.006 0.000 0.932 592 Q CA 0.541 56.342 55.803 -0.003 0.000 0.945 592 Q CB -0.314 28.423 28.738 -0.002 0.000 1.045 592 Q HN 0.765 nan 8.270 nan 0.000 0.511 593 E N 1.099 121.291 120.200 -0.014 0.000 2.340 593 E HA 0.222 4.572 4.350 -0.000 0.000 0.198 593 E C 0.681 177.258 176.600 -0.038 0.000 0.961 593 E CA 0.219 56.606 56.400 -0.021 0.000 0.905 593 E CB 0.613 30.302 29.700 -0.019 0.000 0.884 593 E HN 0.450 nan 8.360 nan 0.000 0.491 594 I N -1.658 118.885 120.570 -0.044 0.000 2.647 594 I HA 0.454 4.624 4.170 -0.000 0.000 0.295 594 I C -2.756 173.400 176.117 0.065 0.000 1.078 594 I CA -3.215 58.055 61.300 -0.050 0.000 1.048 594 I CB 2.077 39.957 38.000 -0.200 0.000 1.239 594 I HN -0.303 nan 8.210 nan 0.000 0.421 595 P HA -0.045 nan 4.420 nan 0.000 0.258 595 P C -1.056 176.434 177.300 0.317 0.000 1.172 595 P CA 0.435 63.691 63.100 0.261 0.000 0.762 595 P CB 0.485 32.332 31.700 0.246 0.000 0.764 596 Q N 2.091 121.947 119.800 0.092 0.000 2.221 596 Q HA 0.202 4.542 4.340 -0.000 0.000 0.242 596 Q C 0.710 176.520 176.000 -0.317 0.000 0.940 596 Q CA -0.534 55.174 55.803 -0.159 0.000 0.896 596 Q CB 1.262 29.955 28.738 -0.075 0.000 1.226 596 Q HN 0.544 nan 8.270 nan 0.000 0.463 597 Q N 0.017 119.446 119.800 -0.619 0.000 2.260 597 Q HA 0.401 4.741 4.340 -0.000 0.000 0.238 597 Q C -0.013 175.933 176.000 -0.089 0.000 0.948 597 Q CA -0.350 55.224 55.803 -0.382 0.000 0.895 597 Q CB 0.999 29.469 28.738 -0.447 0.000 1.218 597 Q HN 0.510 nan 8.270 nan 0.000 0.470 598 M N 1.590 121.210 119.600 0.033 0.000 2.496 598 M HA 0.189 4.669 4.480 -0.000 0.000 0.330 598 M C -1.001 175.321 176.300 0.036 0.000 1.133 598 M CA -0.078 55.241 55.300 0.032 0.000 0.964 598 M CB -0.311 32.325 32.600 0.059 0.000 1.401 598 M HN 0.804 nan 8.290 nan 0.000 0.520 599 N N -1.135 117.585 118.700 0.035 0.000 3.387 599 N HA 0.493 5.233 4.740 -0.000 0.000 0.322 599 N C 0.214 175.740 175.510 0.027 0.000 1.588 599 N CA -0.585 52.491 53.050 0.044 0.000 0.778 599 N CB 0.260 38.786 38.487 0.065 0.000 1.883 599 N HN -0.075 nan 8.380 nan 0.000 0.628 600 G N -1.814 107.023 108.800 0.062 0.000 4.222 600 G HA2 0.418 4.378 3.960 -0.000 0.000 0.301 600 G HA3 0.418 4.378 3.960 -0.000 0.000 0.301 600 G C -0.534 174.392 174.900 0.044 0.000 1.171 600 G CA -0.265 44.864 45.100 0.050 0.000 0.937 600 G HN 0.431 nan 8.290 nan 0.000 0.557 601 S N -0.571 115.139 115.700 0.017 0.000 2.761 601 S HA 0.061 4.531 4.470 -0.000 0.000 0.273 601 S C 1.044 175.643 174.600 -0.002 0.000 1.073 601 S CA -0.193 58.005 58.200 -0.003 0.000 1.048 601 S CB 0.331 63.663 63.200 0.220 0.000 0.955 601 S HN 0.220 nan 8.310 nan 0.000 0.500 602 D N 2.302 122.747 120.400 0.076 0.000 2.378 602 D HA 0.070 4.710 4.640 -0.000 0.000 0.227 602 D C 1.655 178.078 176.300 0.205 0.000 1.012 602 D CA 0.341 54.432 54.000 0.152 0.000 0.905 602 D CB -0.042 40.925 40.800 0.279 0.000 0.895 602 D HN 0.305 nan 8.370 nan 0.000 0.532 603 S N 0.537 116.298 115.700 0.102 0.000 2.381 603 S HA -0.211 4.259 4.470 -0.000 0.000 0.230 603 S C 2.141 176.782 174.600 0.068 0.000 1.052 603 S CA 2.059 60.312 58.200 0.088 0.000 1.068 603 S CB -0.410 62.838 63.200 0.081 0.000 0.918 603 S HN 0.389 nan 8.310 nan 0.000 0.448 604 G N 1.079 109.914 108.800 0.058 0.000 2.422 604 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.218 604 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.218 604 G C 1.488 176.227 174.900 -0.268 0.000 1.146 604 G CA 1.053 46.030 45.100 -0.205 0.000 0.769 604 G HN 0.428 nan 8.290 nan 0.000 0.547 605 M N -0.077 119.410 119.600 -0.189 0.000 2.086 605 M HA 0.095 4.575 4.480 -0.000 0.000 0.261 605 M C 2.366 178.391 176.300 -0.458 0.000 1.067 605 M CA 0.923 56.025 55.300 -0.330 0.000 1.116 605 M CB -1.290 31.160 32.600 -0.251 0.000 1.348 605 M HN 0.234 nan 8.290 nan 0.000 0.407 606 F N 0.649 120.343 119.950 -0.427 0.000 2.102 606 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 606 F C 2.612 177.934 175.800 -0.798 0.000 1.105 606 F CA 1.593 59.189 58.000 -0.673 0.000 1.239 606 F CB -1.096 37.524 39.000 -0.633 0.000 0.991 606 F HN 0.188 nan 8.300 nan 0.000 0.474 607 A N -0.503 122.153 122.820 -0.273 0.000 1.869 607 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 607 A C 2.384 179.851 177.584 -0.195 0.000 1.203 607 A CA 2.195 54.133 52.037 -0.164 0.000 0.638 607 A CB -1.582 17.334 19.000 -0.140 0.000 0.831 607 A HN 0.507 nan 8.150 nan 0.000 0.450 608 C N -0.664 118.449 119.300 -0.311 0.000 2.413 608 C HA -0.090 4.370 4.460 -0.000 0.000 0.278 608 C C 2.779 177.623 174.990 -0.243 0.000 1.224 608 C CA 1.360 60.193 59.018 -0.309 0.000 1.732 608 C CB -0.885 26.439 27.740 -0.692 0.000 2.050 608 C HN 0.545 nan 8.230 nan 0.000 0.463 609 K N 0.212 120.318 120.400 -0.490 0.000 2.097 609 K HA -0.106 4.213 4.320 -0.000 0.000 0.206 609 K C 1.650 178.255 176.600 0.007 0.000 1.049 609 K CA 1.530 57.518 56.287 -0.498 0.000 0.933 609 K CB -0.912 30.795 32.500 -1.322 0.000 0.717 609 K HN 0.711 nan 8.250 nan 0.000 0.442 610 Y N 0.915 121.237 120.300 0.037 0.000 2.081 610 Y HA -0.302 4.248 4.550 0.000 0.000 0.280 610 Y C 2.504 178.335 175.900 -0.115 0.000 1.163 610 Y CA 0.671 58.787 58.100 0.027 0.000 1.135 610 Y CB -0.217 38.185 38.460 -0.097 0.000 0.970 610 Y HN 0.116 nan 8.280 nan 0.000 0.498 611 A N -0.086 122.752 122.820 0.031 0.000 1.933 611 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 611 A C 1.800 179.384 177.584 -0.000 0.000 1.175 611 A CA 1.886 53.898 52.037 -0.042 0.000 0.628 611 A CB -0.747 18.227 19.000 -0.043 0.000 0.814 611 A HN 0.470 nan 8.150 nan 0.000 0.444 612 D N -0.177 120.256 120.400 0.055 0.000 2.103 612 D HA -0.172 4.467 4.640 -0.000 0.000 0.190 612 D C 1.972 178.302 176.300 0.050 0.000 0.997 612 D CA 1.883 55.914 54.000 0.051 0.000 0.833 612 D CB -0.700 40.151 40.800 0.084 0.000 0.961 612 D HN 0.380 nan 8.370 nan 0.000 0.447 613 C N 0.085 119.446 119.300 0.101 0.000 2.413 613 C HA -0.067 4.393 4.460 -0.000 0.000 0.276 613 C C 2.970 177.996 174.990 0.061 0.000 1.236 613 C CA 0.326 59.412 59.018 0.114 0.000 1.735 613 C CB -1.131 26.725 27.740 0.193 0.000 2.031 613 C HN 0.428 nan 8.230 nan 0.000 0.474 614 I N 0.605 121.192 120.570 0.027 0.000 2.208 614 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 614 I C 2.401 178.521 176.117 0.005 0.000 1.097 614 I CA 1.782 63.078 61.300 -0.006 0.000 1.363 614 I CB -0.761 37.181 38.000 -0.096 0.000 1.051 614 I HN 0.317 nan 8.210 nan 0.000 0.413 615 T N 0.449 114.999 114.554 -0.007 0.000 2.977 615 T HA -0.111 4.239 4.350 -0.000 0.000 0.271 615 T C 1.475 176.177 174.700 0.005 0.000 1.105 615 T CA 1.036 63.130 62.100 -0.010 0.000 1.116 615 T CB -0.146 68.697 68.868 -0.041 0.000 0.878 615 T HN 0.362 nan 8.240 nan 0.000 0.509 616 K N 0.655 121.066 120.400 0.018 0.000 2.372 616 K HA 0.095 4.415 4.320 -0.000 0.000 0.200 616 K C -0.207 176.413 176.600 0.033 0.000 1.022 616 K CA -0.103 56.200 56.287 0.025 0.000 1.125 616 K CB 0.563 33.083 32.500 0.034 0.000 0.855 616 K HN 0.021 nan 8.250 nan 0.000 0.524 617 D N 2.060 122.482 120.400 0.036 0.000 2.811 617 D HA -0.178 4.462 4.640 -0.000 0.000 0.231 617 D C -0.579 175.746 176.300 0.042 0.000 1.157 617 D CA 1.109 55.133 54.000 0.040 0.000 0.716 617 D CB -0.435 40.387 40.800 0.037 0.000 1.077 617 D HN 0.303 nan 8.370 nan 0.000 0.428 618 R N -0.215 120.314 120.500 0.049 0.000 2.711 618 R HA 0.537 4.877 4.340 -0.000 0.000 0.284 618 R C -2.531 173.803 176.300 0.058 0.000 0.968 618 R CA -1.700 54.432 56.100 0.054 0.000 0.924 618 R CB 0.879 31.217 30.300 0.063 0.000 1.162 618 R HN -0.133 nan 8.270 nan 0.000 0.465 619 P HA 0.116 nan 4.420 nan 0.000 0.268 619 P C -0.048 177.277 177.300 0.043 0.000 1.204 619 P CA -0.034 63.091 63.100 0.041 0.000 0.768 619 P CB 0.426 32.145 31.700 0.032 0.000 0.842 620 I N 3.375 123.953 120.570 0.014 0.000 2.671 620 I HA -0.089 4.081 4.170 -0.000 0.000 0.285 620 I C 0.919 176.972 176.117 -0.106 0.000 1.148 620 I CA 0.640 61.911 61.300 -0.048 0.000 1.386 620 I CB -0.258 37.672 38.000 -0.116 0.000 1.406 620 I HN 0.466 nan 8.210 nan 0.000 0.540 621 N N 6.407 125.092 118.700 -0.025 0.000 2.351 621 N HA 0.152 4.892 4.740 -0.000 0.000 0.254 621 N C -0.461 175.151 175.510 0.170 0.000 1.241 621 N CA -0.621 52.452 53.050 0.038 0.000 0.883 621 N CB 0.261 38.807 38.487 0.100 0.000 1.202 621 N HN 0.383 nan 8.380 nan 0.000 0.512 622 F N -0.925 119.181 119.950 0.260 0.000 2.611 622 F HA 0.931 5.458 4.527 0.000 0.000 0.374 622 F C 0.211 176.049 175.800 0.063 0.000 1.110 622 F CA -0.798 57.426 58.000 0.373 0.000 1.090 622 F CB 0.585 39.980 39.000 0.658 0.000 1.388 622 F HN 0.022 nan 8.300 nan 0.000 0.501 623 T N -3.347 111.215 114.554 0.013 0.000 2.754 623 T HA 0.248 4.598 4.350 -0.000 0.000 0.296 623 T C 0.349 175.057 174.700 0.013 0.000 1.205 623 T CA -0.294 61.789 62.100 -0.027 0.000 1.009 623 T CB 1.394 70.150 68.868 -0.187 0.000 1.368 623 T HN 0.805 nan 8.240 nan 0.000 0.509 624 Q N 0.253 120.161 119.800 0.180 0.000 2.152 624 Q HA -0.169 4.170 4.340 -0.000 0.000 0.206 624 Q C 2.087 178.125 176.000 0.063 0.000 0.985 624 Q CA 2.103 58.044 55.803 0.230 0.000 0.863 624 Q CB -0.586 28.305 28.738 0.255 0.000 0.904 624 Q HN 0.629 nan 8.270 nan 0.000 0.422 625 Q N -0.528 119.248 119.800 -0.040 0.000 2.248 625 Q HA -0.208 4.132 4.340 -0.000 0.000 0.208 625 Q C 1.682 177.716 176.000 0.057 0.000 0.984 625 Q CA 1.992 57.790 55.803 -0.010 0.000 0.875 625 Q CB -0.429 28.300 28.738 -0.016 0.000 0.910 625 Q HN 0.793 nan 8.270 nan 0.000 0.433 626 H N -1.266 117.772 119.070 -0.053 0.000 2.525 626 H HA 0.109 4.665 4.556 -0.000 0.000 0.275 626 H C 1.895 177.101 175.328 -0.205 0.000 0.984 626 H CA -0.213 55.653 56.048 -0.303 0.000 1.264 626 H CB 0.212 29.625 29.762 -0.582 0.000 1.432 626 H HN 0.049 nan 8.280 nan 0.000 0.549 627 M N 1.424 121.093 119.600 0.116 0.000 2.147 627 M HA -0.154 4.326 4.480 -0.000 0.000 0.253 627 M C -0.639 175.728 176.300 0.111 0.000 1.075 627 M CA 1.668 57.046 55.300 0.129 0.000 1.085 627 M CB -1.944 30.691 32.600 0.057 0.000 1.305 627 M HN 0.264 nan 8.290 nan 0.000 0.409 628 P HA -0.229 nan 4.420 nan 0.000 0.216 628 P C 1.672 179.017 177.300 0.075 0.000 1.153 628 P CA 1.746 64.895 63.100 0.081 0.000 0.858 628 P CB -0.505 31.248 31.700 0.089 0.000 0.789 629 Y N 0.150 120.392 120.300 -0.097 0.000 2.133 629 Y HA -0.176 4.374 4.550 -0.000 0.000 0.287 629 Y C 2.273 178.116 175.900 -0.096 0.000 1.134 629 Y CA 1.442 59.448 58.100 -0.157 0.000 1.133 629 Y CB -1.260 37.010 38.460 -0.316 0.000 0.987 629 Y HN -0.294 nan 8.280 nan 0.000 0.502 630 F N 1.057 121.076 119.950 0.116 0.000 2.154 630 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 630 F C 2.529 178.215 175.800 -0.190 0.000 1.087 630 F CA 1.758 59.712 58.000 -0.077 0.000 1.274 630 F CB -0.821 38.084 39.000 -0.159 0.000 1.009 630 F HN 0.058 nan 8.300 nan 0.000 0.485 631 R N 0.194 120.728 120.500 0.057 0.000 2.073 631 R HA -0.154 4.186 4.340 -0.000 0.000 0.234 631 R C 2.207 178.489 176.300 -0.030 0.000 1.134 631 R CA 1.437 57.531 56.100 -0.010 0.000 0.952 631 R CB -0.404 29.902 30.300 0.011 0.000 0.850 631 R HN 0.284 nan 8.270 nan 0.000 0.433 632 K N 0.225 120.583 120.400 -0.071 0.000 2.002 632 K HA -0.134 4.186 4.320 -0.000 0.000 0.209 632 K C 2.173 178.712 176.600 -0.101 0.000 1.048 632 K CA 0.940 57.174 56.287 -0.089 0.000 0.930 632 K CB -0.198 32.209 32.500 -0.155 0.000 0.714 632 K HN 0.045 nan 8.250 nan 0.000 0.438 633 R N 0.846 121.183 120.500 -0.271 0.000 2.200 633 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 633 R C 2.033 178.381 176.300 0.079 0.000 1.127 633 R CA 1.113 57.095 56.100 -0.196 0.000 0.989 633 R CB -0.054 30.028 30.300 -0.363 0.000 0.869 633 R HN 0.289 nan 8.270 nan 0.000 0.459 634 M N -0.530 119.102 119.600 0.055 0.000 2.357 634 M HA -0.089 4.391 4.480 -0.000 0.000 0.266 634 M C 2.024 178.406 176.300 0.137 0.000 1.095 634 M CA 0.806 56.167 55.300 0.103 0.000 1.156 634 M CB 0.174 32.751 32.600 -0.038 0.000 1.365 634 M HN 0.035 nan 8.290 nan 0.000 0.447 635 V N -0.206 119.768 119.914 0.099 0.000 2.720 635 V HA -0.250 3.870 4.120 -0.000 0.000 0.256 635 V C 1.572 177.756 176.094 0.150 0.000 1.082 635 V CA 1.777 64.131 62.300 0.091 0.000 1.101 635 V CB -0.488 31.376 31.823 0.068 0.000 0.693 635 V HN 0.773 nan 8.190 nan 0.000 0.479 636 W N 1.033 122.350 121.300 0.027 0.000 2.474 636 W HA -0.015 4.644 4.660 -0.002 0.000 0.319 636 W C 2.462 179.056 176.519 0.126 0.000 1.165 636 W CA 1.869 59.249 57.345 0.059 0.000 1.356 636 W CB -0.323 29.103 29.460 -0.056 0.000 1.172 636 W HN 0.242 nan 8.180 nan 0.000 0.478 637 E N 0.169 120.633 120.200 0.440 0.000 2.169 637 E HA -0.318 4.032 4.350 -0.000 0.000 0.202 637 E C 2.042 178.770 176.600 0.214 0.000 1.016 637 E CA 2.127 58.724 56.400 0.327 0.000 0.817 637 E CB -0.577 29.341 29.700 0.364 0.000 0.736 637 E HN 0.412 nan 8.360 nan 0.000 0.462 638 I N 0.458 121.166 120.570 0.230 0.000 2.286 638 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 638 I C 2.260 178.445 176.117 0.114 0.000 1.104 638 I CA 0.739 62.209 61.300 0.282 0.000 1.397 638 I CB -0.057 38.059 38.000 0.192 0.000 1.072 638 I HN 0.099 nan 8.210 nan 0.000 0.417 639 L N -0.279 120.931 121.223 -0.022 0.000 2.275 639 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 639 L C 2.286 179.012 176.870 -0.240 0.000 1.119 639 L CA 1.021 55.779 54.840 -0.138 0.000 0.790 639 L CB -0.564 41.403 42.059 -0.154 0.000 0.919 639 L HN 0.386 nan 8.230 nan 0.000 0.443 640 H N -0.256 118.621 119.070 -0.322 0.000 2.595 640 H HA 0.138 4.693 4.556 -0.001 0.000 0.265 640 H C 0.668 175.900 175.328 -0.160 0.000 0.953 640 H CA 0.023 55.838 56.048 -0.389 0.000 1.197 640 H CB 0.572 29.814 29.762 -0.865 0.000 1.438 640 H HN 0.160 nan 8.280 nan 0.000 0.531 641 R N -0.689 119.871 120.500 0.100 0.000 3.953 641 R HA -0.164 4.176 4.340 -0.000 0.000 0.340 641 R C 0.105 176.470 176.300 0.108 0.000 1.195 641 R CA 1.021 57.215 56.100 0.157 0.000 0.929 641 R CB -1.824 28.507 30.300 0.053 0.000 1.402 641 R HN 0.344 nan 8.270 nan 0.000 0.540 642 K N 0.883 121.347 120.400 0.107 0.000 2.443 642 K HA 0.575 4.895 4.320 -0.000 0.000 0.252 642 K C -0.378 176.322 176.600 0.167 0.000 0.933 642 K CA -0.592 55.763 56.287 0.114 0.000 0.792 642 K CB 1.275 33.845 32.500 0.117 0.000 1.185 642 K HN 0.143 nan 8.250 nan 0.000 0.425 643 L N 4.335 125.624 121.223 0.110 0.000 2.342 643 L HA 0.290 4.630 4.340 -0.000 0.000 0.285 643 L C 0.875 177.834 176.870 0.148 0.000 1.095 643 L CA -0.552 54.356 54.840 0.114 0.000 0.843 643 L CB 0.092 42.149 42.059 -0.003 0.000 1.201 643 L HN 0.688 nan 8.230 nan 0.000 0.445 644 L N 0.000 121.348 121.223 0.208 0.000 2.949 644 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 644 L CA 0.000 54.921 54.840 0.135 0.000 0.813 644 L CB 0.000 42.086 42.059 0.044 0.000 0.961 644 L HN 0.000 nan 8.230 nan 0.000 0.502