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 3ksb_1_D DATA FIRST_RESID 415 DATA SEQUENCE KLTPAQSKNP AKNELYLVEG DSAGGSAKQG RDRKFQAILP LRGKVINTAK DATA SEQUENCE XXXADILKNE EINTMIYTIG AGVXXDFSIE XANYDKIIIM TDADTDGAHI DATA SEQUENCE QTLLLTFFYR YMRPLVEAGH VYIALPPLYK MSKXXXKKEE VAYAWTDGEL DATA SEQUENCE EELRKQFXXX ATLQRYKGLG EMNADQLWET TMNPETRTLI RVTIEDLARA DATA SEQUENCE ERRVNVLMGD KVEPRRKWIE DNVKFT 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 415 K HA 0.000 nan 4.320 nan 0.000 0.191 415 K C 0.000 176.608 176.600 0.014 0.000 0.988 415 K CA 0.000 56.293 56.287 0.010 0.000 0.838 415 K CB 0.000 32.504 32.500 0.007 0.000 1.064 416 L N -0.161 121.073 121.223 0.018 0.000 2.352 416 L HA 0.908 5.248 4.340 0.000 0.000 0.269 416 L C 0.087 176.969 176.870 0.020 0.000 1.034 416 L CA -0.007 54.847 54.840 0.024 0.000 0.806 416 L CB 2.640 44.717 42.059 0.030 0.000 1.244 416 L HN 0.661 nan 8.230 nan 0.000 0.447 417 T N 4.300 118.868 114.554 0.022 0.000 3.149 417 T HA 0.470 4.820 4.350 0.000 0.000 0.373 417 T C -2.547 172.165 174.700 0.021 0.000 1.364 417 T CA -0.943 61.167 62.100 0.017 0.000 1.110 417 T CB 0.558 69.432 68.868 0.011 0.000 1.127 417 T HN 0.509 nan 8.240 nan 0.000 0.576 418 P HA 0.498 nan 4.420 nan 0.000 0.276 418 P C -0.485 176.827 177.300 0.019 0.000 1.252 418 P CA -0.593 62.520 63.100 0.021 0.000 0.802 418 P CB 0.622 32.334 31.700 0.021 0.000 1.035 419 A N 1.255 124.089 122.820 0.023 0.000 2.296 419 A HA 0.149 4.469 4.320 0.000 0.000 0.264 419 A C 1.449 179.054 177.584 0.036 0.000 1.097 419 A CA 0.152 52.207 52.037 0.030 0.000 0.811 419 A CB -0.199 18.827 19.000 0.044 0.000 1.072 419 A HN 0.503 nan 8.150 nan 0.000 0.495 420 Q N 0.670 120.497 119.800 0.044 0.000 1.916 420 Q HA 0.098 4.438 4.340 0.000 0.000 0.203 420 Q C 1.513 177.538 176.000 0.042 0.000 0.983 420 Q CA 1.919 57.745 55.803 0.038 0.000 0.846 420 Q CB -0.662 28.099 28.738 0.038 0.000 0.909 420 Q HN 1.029 nan 8.270 nan 0.000 0.427 421 S N -0.093 115.641 115.700 0.057 0.000 2.549 421 S HA 0.472 4.943 4.470 0.000 0.000 0.283 421 S C -0.022 174.608 174.600 0.050 0.000 1.320 421 S CA 0.364 58.594 58.200 0.050 0.000 1.058 421 S CB -0.071 63.163 63.200 0.056 0.000 0.882 421 S HN 0.330 nan 8.310 nan 0.000 0.498 422 K N 2.167 122.588 120.400 0.035 0.000 2.356 422 K HA 0.524 4.844 4.320 0.000 0.000 0.243 422 K C -0.501 176.117 176.600 0.028 0.000 1.072 422 K CA -0.657 55.649 56.287 0.031 0.000 1.014 422 K CB -0.172 32.341 32.500 0.022 0.000 1.523 422 K HN 0.852 nan 8.250 nan 0.000 0.455 423 N N 2.042 120.765 118.700 0.037 0.000 2.540 423 N HA 0.359 5.099 4.740 0.000 0.000 0.275 423 N C -2.618 172.914 175.510 0.036 0.000 1.053 423 N CA -2.260 50.809 53.050 0.031 0.000 0.876 423 N CB 2.378 40.884 38.487 0.031 0.000 1.284 423 N HN 0.059 nan 8.380 nan 0.000 0.518 424 P HA 0.167 nan 4.420 nan 0.000 0.252 424 P C 0.291 177.617 177.300 0.042 0.000 1.265 424 P CA 0.357 63.478 63.100 0.035 0.000 0.775 424 P CB 0.356 32.071 31.700 0.025 0.000 1.128 425 A N -0.371 122.468 122.820 0.031 0.000 2.014 425 A HA 0.103 4.423 4.320 0.000 0.000 0.210 425 A C 1.206 178.798 177.584 0.013 0.000 1.188 425 A CA 0.625 52.676 52.037 0.025 0.000 0.731 425 A CB -0.007 19.000 19.000 0.012 0.000 0.858 425 A HN 0.079 nan 8.150 nan 0.000 0.464 426 K N -0.129 120.284 120.400 0.021 0.000 3.088 426 K HA 0.400 4.720 4.320 0.000 0.000 0.193 426 K C -1.145 175.536 176.600 0.135 0.000 1.176 426 K CA 0.564 56.870 56.287 0.031 0.000 0.907 426 K CB -0.153 32.322 32.500 -0.041 0.000 1.139 426 K HN 0.430 nan 8.250 nan 0.000 0.597 427 N N 1.866 120.640 118.700 0.124 0.000 2.308 427 N HA 0.407 5.147 4.740 0.000 0.000 0.283 427 N C -1.426 174.090 175.510 0.010 0.000 1.105 427 N CA -0.730 52.411 53.050 0.151 0.000 0.840 427 N CB 1.568 40.123 38.487 0.115 0.000 1.633 427 N HN 0.407 nan 8.380 nan 0.000 0.476 428 E N 0.321 120.462 120.200 -0.099 0.000 2.227 428 E HA 0.550 4.900 4.350 0.000 0.000 0.268 428 E C -1.032 175.389 176.600 -0.299 0.000 0.907 428 E CA -0.680 55.552 56.400 -0.280 0.000 0.786 428 E CB 2.886 32.283 29.700 -0.506 0.000 1.191 428 E HN 0.517 nan 8.360 nan 0.000 0.411 429 L N 3.349 124.396 121.223 -0.294 0.000 2.305 429 L HA 0.409 4.750 4.340 0.000 0.000 0.284 429 L C -1.548 175.204 176.870 -0.197 0.000 1.013 429 L CA -0.776 53.971 54.840 -0.155 0.000 0.819 429 L CB 0.491 42.527 42.059 -0.038 0.000 1.227 429 L HN 0.631 nan 8.230 nan 0.000 0.417 430 Y N 5.283 125.589 120.300 0.010 0.000 2.342 430 Y HA 0.402 4.952 4.550 0.000 0.000 0.338 430 Y C -0.085 175.838 175.900 0.038 0.000 0.965 430 Y CA -0.448 57.662 58.100 0.017 0.000 1.159 430 Y CB 1.501 39.956 38.460 -0.010 0.000 1.157 430 Y HN 0.398 nan 8.280 nan 0.000 0.486 431 L N 4.835 126.197 121.223 0.232 0.000 2.289 431 L HA 0.683 5.023 4.340 0.000 0.000 0.285 431 L C -0.538 176.411 176.870 0.130 0.000 1.049 431 L CA -0.748 54.190 54.840 0.163 0.000 0.804 431 L CB 1.085 43.249 42.059 0.176 0.000 1.195 431 L HN 0.314 nan 8.230 nan 0.000 0.428 432 V N 2.217 122.181 119.914 0.082 0.000 3.102 432 V HA 0.188 4.308 4.120 0.000 0.000 0.312 432 V C 0.594 176.701 176.094 0.022 0.000 1.135 432 V CA -0.527 61.801 62.300 0.047 0.000 1.022 432 V CB 2.310 34.151 31.823 0.029 0.000 1.056 432 V HN 0.822 nan 8.190 nan 0.000 0.436 433 E N 0.401 120.606 120.200 0.008 0.000 2.442 433 E HA 0.365 4.715 4.350 0.000 0.000 0.195 433 E C 0.520 177.114 176.600 -0.010 0.000 1.030 433 E CA 0.834 57.232 56.400 -0.003 0.000 0.869 433 E CB 0.506 30.204 29.700 -0.004 0.000 0.857 433 E HN 0.912 nan 8.360 nan 0.000 0.505 434 G N -0.741 108.054 108.800 -0.007 0.000 2.322 434 G HA2 -0.058 3.902 3.960 0.000 0.000 0.295 434 G HA3 -0.058 3.902 3.960 0.000 0.000 0.295 434 G C -0.608 174.286 174.900 -0.010 0.000 1.369 434 G CA -0.278 44.816 45.100 -0.010 0.000 0.821 434 G HN -0.045 nan 8.290 nan 0.000 0.536 435 D N 0.070 120.464 120.400 -0.011 0.000 2.104 435 D HA -0.144 4.496 4.640 0.000 0.000 0.194 435 D C 2.931 179.222 176.300 -0.016 0.000 0.994 435 D CA 2.158 56.152 54.000 -0.011 0.000 0.830 435 D CB -0.405 40.388 40.800 -0.010 0.000 0.959 435 D HN 0.618 nan 8.370 nan 0.000 0.452 436 S N 1.110 116.800 115.700 -0.017 0.000 2.359 436 S HA -0.105 4.365 4.470 0.000 0.000 0.224 436 S C 2.162 176.744 174.600 -0.030 0.000 1.035 436 S CA 2.361 60.548 58.200 -0.021 0.000 1.018 436 S CB -0.421 62.768 63.200 -0.018 0.000 0.876 436 S HN 0.247 nan 8.310 nan 0.000 0.448 437 A N 0.985 123.787 122.820 -0.030 0.000 1.902 437 A HA 0.252 4.572 4.320 0.000 0.000 0.217 437 A C 2.569 180.127 177.584 -0.042 0.000 1.181 437 A CA 1.832 53.844 52.037 -0.040 0.000 0.623 437 A CB -1.389 17.591 19.000 -0.033 0.000 0.818 437 A HN 0.780 nan 8.150 nan 0.000 0.443 438 G N -0.542 108.241 108.800 -0.028 0.000 2.475 438 G HA2 -0.025 3.935 3.960 0.000 0.000 0.220 438 G HA3 -0.025 3.935 3.960 0.000 0.000 0.220 438 G C 1.468 176.350 174.900 -0.030 0.000 1.125 438 G CA 1.354 46.441 45.100 -0.023 0.000 0.755 438 G HN 0.713 nan 8.290 nan 0.000 0.565 439 G N 0.729 109.510 108.800 -0.032 0.000 2.453 439 G HA2 -0.186 3.774 3.960 0.000 0.000 0.215 439 G HA3 -0.186 3.774 3.960 0.000 0.000 0.215 439 G C 2.122 176.995 174.900 -0.045 0.000 1.201 439 G CA 1.402 46.482 45.100 -0.034 0.000 0.784 439 G HN 0.408 nan 8.290 nan 0.000 0.545 440 S N 1.085 116.752 115.700 -0.056 0.000 2.383 440 S HA -0.058 4.412 4.470 0.000 0.000 0.229 440 S C 2.759 177.315 174.600 -0.072 0.000 1.030 440 S CA 1.279 59.438 58.200 -0.068 0.000 1.002 440 S CB -0.431 62.715 63.200 -0.089 0.000 0.829 440 S HN 0.635 nan 8.310 nan 0.000 0.467 441 A N 1.894 124.666 122.820 -0.079 0.000 1.841 441 A HA -0.156 4.164 4.320 0.000 0.000 0.216 441 A C 2.294 179.835 177.584 -0.072 0.000 1.199 441 A CA 2.571 54.549 52.037 -0.099 0.000 0.621 441 A CB -1.424 17.520 19.000 -0.093 0.000 0.835 441 A HN 0.537 nan 8.150 nan 0.000 0.445 442 K N -0.717 119.654 120.400 -0.048 0.000 2.063 442 K HA -0.232 4.089 4.320 0.000 0.000 0.208 442 K C 2.056 178.625 176.600 -0.052 0.000 1.048 442 K CA 2.163 58.427 56.287 -0.038 0.000 0.928 442 K CB -0.867 31.617 32.500 -0.027 0.000 0.713 442 K HN 0.759 nan 8.250 nan 0.000 0.442 443 Q N -0.812 118.955 119.800 -0.054 0.000 1.993 443 Q HA 0.015 4.355 4.340 0.000 0.000 0.202 443 Q C 1.590 177.541 176.000 -0.083 0.000 0.984 443 Q CA 1.156 56.922 55.803 -0.063 0.000 0.837 443 Q CB -0.154 28.553 28.738 -0.053 0.000 0.902 443 Q HN 0.612 nan 8.270 nan 0.000 0.423 444 G N 1.065 109.830 108.800 -0.060 0.000 2.663 444 G HA2 0.343 4.303 3.960 0.000 0.000 0.320 444 G HA3 0.343 4.303 3.960 0.000 0.000 0.320 444 G C -0.685 174.214 174.900 -0.002 0.000 0.937 444 G CA -0.325 44.749 45.100 -0.043 0.000 1.332 444 G HN 0.036 nan 8.290 nan 0.000 0.461 445 R N 2.216 122.602 120.500 -0.189 0.000 2.725 445 R HA 0.070 4.410 4.340 0.000 0.000 0.254 445 R C -2.479 173.644 176.300 -0.296 0.000 1.076 445 R CA -0.720 55.310 56.100 -0.117 0.000 0.940 445 R CB 1.313 31.593 30.300 -0.033 0.000 1.260 445 R HN 0.303 nan 8.270 nan 0.000 0.466 446 D N 4.226 124.489 120.400 -0.228 0.000 2.422 446 D HA 0.099 4.740 4.640 0.000 0.000 0.227 446 D C 1.047 177.325 176.300 -0.037 0.000 1.190 446 D CA -0.298 53.628 54.000 -0.122 0.000 0.905 446 D CB 0.759 41.677 40.800 0.197 0.000 1.034 446 D HN 0.554 nan 8.370 nan 0.000 0.507 447 R N 1.952 122.430 120.500 -0.036 0.000 2.341 447 R HA -0.118 4.222 4.340 0.000 0.000 0.213 447 R C 1.901 178.239 176.300 0.063 0.000 1.082 447 R CA 0.925 57.022 56.100 -0.006 0.000 1.017 447 R CB -0.651 29.639 30.300 -0.017 0.000 0.860 447 R HN 0.232 nan 8.270 nan 0.000 0.473 448 K N 2.163 122.658 120.400 0.158 0.000 2.026 448 K HA -0.120 4.200 4.320 0.000 0.000 0.208 448 K C 1.190 177.985 176.600 0.325 0.000 1.048 448 K CA 1.667 58.097 56.287 0.237 0.000 0.929 448 K CB -0.743 31.922 32.500 0.275 0.000 0.713 448 K HN 0.602 nan 8.250 nan 0.000 0.439 449 F N -0.619 119.357 119.950 0.043 0.000 2.556 449 F HA 0.535 5.062 4.527 0.000 0.000 0.384 449 F C -0.709 175.125 175.800 0.058 0.000 1.493 449 F CA -1.175 56.847 58.000 0.037 0.000 1.119 449 F CB -0.241 38.775 39.000 0.027 0.000 1.280 449 F HN 0.099 nan 8.300 nan 0.000 0.525 450 Q N 1.894 121.534 119.800 -0.267 0.000 2.269 450 Q HA 0.792 5.132 4.340 0.000 0.000 0.263 450 Q C -1.199 174.785 176.000 -0.025 0.000 0.983 450 Q CA -0.727 54.948 55.803 -0.213 0.000 0.777 450 Q CB 2.639 31.250 28.738 -0.211 0.000 1.273 450 Q HN 0.566 nan 8.270 nan 0.000 0.440 451 A N 3.189 126.014 122.820 0.009 0.000 2.355 451 A HA 0.892 5.212 4.320 0.000 0.000 0.324 451 A C -0.974 176.666 177.584 0.094 0.000 1.117 451 A CA -0.511 51.549 52.037 0.038 0.000 0.785 451 A CB 0.940 19.951 19.000 0.019 0.000 1.254 451 A HN 0.708 nan 8.150 nan 0.000 0.453 452 I N 2.092 122.712 120.570 0.083 0.000 2.478 452 I HA 0.346 4.516 4.170 0.000 0.000 0.287 452 I C -1.045 175.113 176.117 0.070 0.000 1.042 452 I CA -0.266 61.095 61.300 0.102 0.000 1.067 452 I CB 1.882 39.926 38.000 0.074 0.000 1.233 452 I HN 0.514 nan 8.210 nan 0.000 0.431 453 L N 8.989 130.261 121.223 0.081 0.000 2.372 453 L HA 0.655 4.995 4.340 0.000 0.000 0.273 453 L C -2.783 174.119 176.870 0.054 0.000 0.989 453 L CA -1.636 53.241 54.840 0.061 0.000 0.841 453 L CB 2.315 44.416 42.059 0.070 0.000 1.225 453 L HN 0.253 nan 8.230 nan 0.000 0.414 454 P HA 0.431 nan 4.420 nan 0.000 0.282 454 P C -1.003 176.302 177.300 0.008 0.000 1.249 454 P CA -0.330 62.781 63.100 0.018 0.000 0.806 454 P CB 1.271 32.976 31.700 0.007 0.000 0.984 455 L N 0.955 122.177 121.223 -0.002 0.000 2.333 455 L HA 0.763 5.103 4.340 0.000 0.000 0.269 455 L C 1.135 177.989 176.870 -0.027 0.000 1.010 455 L CA -1.250 53.577 54.840 -0.022 0.000 0.818 455 L CB 1.355 43.393 42.059 -0.034 0.000 1.306 455 L HN 0.184 nan 8.230 nan 0.000 0.430 456 R N 2.130 122.608 120.500 -0.036 0.000 2.893 456 R HA 0.551 4.891 4.340 0.000 0.000 0.243 456 R C 0.761 177.036 176.300 -0.042 0.000 1.481 456 R CA 0.287 56.367 56.100 -0.034 0.000 1.250 456 R CB -0.939 29.342 30.300 -0.032 0.000 1.213 456 R HN 1.006 nan 8.270 nan 0.000 0.609 457 G N 1.508 110.286 108.800 -0.037 0.000 2.566 457 G HA2 -0.302 3.658 3.960 0.000 0.000 0.280 457 G HA3 -0.302 3.658 3.960 0.000 0.000 0.280 457 G C 0.007 174.869 174.900 -0.064 0.000 1.225 457 G CA 0.271 45.347 45.100 -0.040 0.000 0.966 457 G HN 0.862 nan 8.290 nan 0.000 0.560 458 K N -0.088 120.269 120.400 -0.071 0.000 2.436 458 K HA 0.385 4.705 4.320 0.000 0.000 0.275 458 K C 0.183 176.702 176.600 -0.135 0.000 0.999 458 K CA -0.096 56.120 56.287 -0.118 0.000 0.980 458 K CB 1.101 33.536 32.500 -0.108 0.000 0.919 458 K HN 0.410 nan 8.250 nan 0.000 0.484 459 V N 4.860 124.665 119.914 -0.182 0.000 2.472 459 V HA 0.181 4.301 4.120 0.000 0.000 0.290 459 V C 0.320 176.296 176.094 -0.196 0.000 1.037 459 V CA -0.968 61.216 62.300 -0.193 0.000 0.908 459 V CB 1.093 32.780 31.823 -0.226 0.000 0.985 459 V HN 0.571 nan 8.190 nan 0.000 0.454 460 I N 3.979 124.438 120.570 -0.186 0.000 3.089 460 I HA -0.126 4.044 4.170 0.000 0.000 0.321 460 I C 1.147 177.166 176.117 -0.163 0.000 1.222 460 I CA 0.685 61.889 61.300 -0.159 0.000 1.452 460 I CB -0.186 37.709 38.000 -0.175 0.000 1.321 460 I HN 0.637 nan 8.210 nan 0.000 0.539 461 N N 5.982 124.616 118.700 -0.110 0.000 2.406 461 N HA -0.047 4.694 4.740 0.000 0.000 0.274 461 N C 1.229 176.695 175.510 -0.074 0.000 1.249 461 N CA 0.423 53.423 53.050 -0.083 0.000 0.951 461 N CB 0.836 39.300 38.487 -0.038 0.000 1.241 461 N HN 0.818 nan 8.380 nan 0.000 0.485 462 T N 0.574 115.069 114.554 -0.097 0.000 3.072 462 T HA 0.014 4.364 4.350 0.000 0.000 0.266 462 T C 1.300 175.994 174.700 -0.010 0.000 1.127 462 T CA 0.771 62.807 62.100 -0.107 0.000 1.107 462 T CB 0.082 68.837 68.868 -0.188 0.000 0.910 462 T HN 0.400 nan 8.240 nan 0.000 0.513 463 A N -0.056 122.770 122.820 0.011 0.000 2.345 463 A HA 0.495 4.815 4.320 0.000 0.000 0.225 463 A C 0.773 178.380 177.584 0.037 0.000 1.243 463 A CA -0.341 51.726 52.037 0.051 0.000 0.875 463 A CB -0.016 19.010 19.000 0.044 0.000 0.929 463 A HN 0.510 nan 8.150 nan 0.000 0.502 469 D N 0.656 121.073 120.400 0.028 0.000 2.123 469 D HA -0.097 4.543 4.640 0.000 0.000 0.196 469 D C 1.804 178.106 176.300 0.003 0.000 0.992 469 D CA 1.800 55.807 54.000 0.011 0.000 0.833 469 D CB -0.584 40.221 40.800 0.008 0.000 0.954 469 D HN 0.498 nan 8.370 nan 0.000 0.455 470 I N -0.015 120.567 120.570 0.020 0.000 2.058 470 I HA -0.194 3.976 4.170 0.000 0.000 0.235 470 I C 2.853 178.968 176.117 -0.004 0.000 1.053 470 I CA 1.104 62.403 61.300 -0.001 0.000 1.313 470 I CB -0.339 37.698 38.000 0.062 0.000 1.039 470 I HN 0.245 nan 8.210 nan 0.000 0.396 471 L N 0.939 122.192 121.223 0.050 0.000 2.187 471 L HA -0.223 4.117 4.340 0.000 0.000 0.213 471 L C 2.836 179.716 176.870 0.017 0.000 1.100 471 L CA 1.576 56.447 54.840 0.051 0.000 0.765 471 L CB -1.074 41.036 42.059 0.085 0.000 0.904 471 L HN 0.302 nan 8.230 nan 0.000 0.437 472 K N 0.440 120.845 120.400 0.009 0.000 2.555 472 K HA -0.008 4.312 4.320 0.000 0.000 0.193 472 K C 0.827 177.415 176.600 -0.020 0.000 1.032 472 K CA 1.074 57.360 56.287 -0.002 0.000 1.004 472 K CB -1.878 30.623 32.500 0.001 0.000 0.804 472 K HN 0.613 nan 8.250 nan 0.000 0.496 473 N N 1.107 119.784 118.700 -0.039 0.000 2.469 473 N HA 0.433 5.173 4.740 0.000 0.000 0.239 473 N C 1.365 176.835 175.510 -0.068 0.000 1.053 473 N CA 0.640 53.654 53.050 -0.061 0.000 0.937 473 N CB -0.178 38.253 38.487 -0.093 0.000 1.163 473 N HN 0.653 nan 8.380 nan 0.000 0.509 474 E N 0.252 120.424 120.200 -0.047 0.000 2.196 474 E HA -0.377 3.973 4.350 0.000 0.000 0.222 474 E C 2.065 178.631 176.600 -0.056 0.000 1.072 474 E CA 3.142 59.519 56.400 -0.040 0.000 0.902 474 E CB -1.623 28.058 29.700 -0.031 0.000 0.780 474 E HN 1.124 nan 8.360 nan 0.000 0.467 475 E N 0.254 120.406 120.200 -0.080 0.000 2.058 475 E HA -0.076 4.275 4.350 0.000 0.000 0.194 475 E C 2.212 178.725 176.600 -0.144 0.000 0.997 475 E CA 1.411 57.751 56.400 -0.099 0.000 0.801 475 E CB -0.412 29.222 29.700 -0.109 0.000 0.746 475 E HN 0.551 nan 8.360 nan 0.000 0.450 476 I N 1.920 122.362 120.570 -0.213 0.000 2.202 476 I HA -0.229 3.941 4.170 0.000 0.000 0.242 476 I C 2.844 178.884 176.117 -0.129 0.000 1.091 476 I CA 1.632 62.744 61.300 -0.314 0.000 1.368 476 I CB -1.701 36.020 38.000 -0.466 0.000 1.058 476 I HN 0.577 nan 8.210 nan 0.000 0.410 477 N N 0.767 119.428 118.700 -0.064 0.000 2.094 477 N HA -0.266 4.474 4.740 0.000 0.000 0.191 477 N C 1.903 177.428 175.510 0.025 0.000 1.023 477 N CA 2.765 55.817 53.050 0.004 0.000 0.857 477 N CB -1.327 37.164 38.487 0.007 0.000 1.013 477 N HN 0.631 nan 8.380 nan 0.000 0.426 478 T N -2.499 112.058 114.554 0.006 0.000 2.708 478 T HA -0.125 4.225 4.350 0.000 0.000 0.266 478 T C 2.129 176.862 174.700 0.056 0.000 1.037 478 T CA 1.743 63.858 62.100 0.025 0.000 1.146 478 T CB -0.389 68.486 68.868 0.011 0.000 0.865 478 T HN 0.490 nan 8.240 nan 0.000 0.435 479 M N 0.612 120.246 119.600 0.057 0.000 2.082 479 M HA -0.015 4.466 4.480 0.000 0.000 0.258 479 M C 2.305 178.721 176.300 0.194 0.000 1.069 479 M CA 1.882 57.261 55.300 0.132 0.000 1.102 479 M CB -0.485 32.203 32.600 0.146 0.000 1.336 479 M HN 0.334 nan 8.290 nan 0.000 0.404 480 I N -0.960 119.727 120.570 0.195 0.000 2.099 480 I HA -0.330 3.840 4.170 0.000 0.000 0.239 480 I C 2.956 179.164 176.117 0.153 0.000 1.066 480 I CA 2.247 63.683 61.300 0.227 0.000 1.324 480 I CB -1.693 36.442 38.000 0.224 0.000 1.037 480 I HN 0.449 nan 8.210 nan 0.000 0.401 481 Y N 1.715 122.079 120.300 0.107 0.000 2.097 481 Y HA -0.324 4.226 4.550 0.000 0.000 0.282 481 Y C 3.013 178.955 175.900 0.069 0.000 1.152 481 Y CA 2.429 60.574 58.100 0.075 0.000 1.136 481 Y CB -1.853 36.640 38.460 0.054 0.000 0.975 481 Y HN 0.461 nan 8.280 nan 0.000 0.498 482 T N -2.354 112.245 114.554 0.075 0.000 3.098 482 T HA -0.007 4.343 4.350 0.000 0.000 0.266 482 T C 1.534 176.277 174.700 0.072 0.000 1.145 482 T CA 1.446 63.585 62.100 0.066 0.000 1.092 482 T CB -0.544 68.363 68.868 0.066 0.000 0.908 482 T HN 0.641 nan 8.240 nan 0.000 0.526 483 I N -0.089 120.537 120.570 0.094 0.000 3.708 483 I HA 0.381 4.551 4.170 0.000 0.000 0.302 483 I C 1.831 177.983 176.117 0.058 0.000 1.255 483 I CA 0.646 62.002 61.300 0.093 0.000 1.362 483 I CB 0.210 38.301 38.000 0.151 0.000 1.100 483 I HN 0.626 nan 8.210 nan 0.000 0.434 484 G N 0.752 109.583 108.800 0.051 0.000 2.603 484 G HA2 -0.227 3.733 3.960 0.000 0.000 0.245 484 G HA3 -0.227 3.733 3.960 0.000 0.000 0.245 484 G C 0.783 175.675 174.900 -0.014 0.000 1.195 484 G CA -0.043 45.061 45.100 0.007 0.000 0.953 484 G HN 0.771 nan 8.290 nan 0.000 0.566 485 A N -1.321 121.423 122.820 -0.126 0.000 5.017 485 A HA 0.364 4.684 4.320 0.000 0.000 0.368 485 A C 2.025 179.540 177.584 -0.114 0.000 1.562 485 A CA 3.845 55.702 52.037 -0.300 0.000 0.699 485 A CB -1.655 17.049 19.000 -0.493 0.000 1.542 485 A HN 3.591 nan 8.150 nan 0.000 0.438 486 G N -4.014 104.845 108.800 0.098 0.000 2.423 486 G HA2 0.472 4.432 3.960 0.000 0.000 0.684 486 G HA3 0.472 4.432 3.960 0.000 0.000 0.684 486 G C 0.267 175.371 174.900 0.340 0.000 1.309 486 G CA 0.702 45.910 45.100 0.180 0.000 0.950 486 G HN 2.385 nan 8.290 nan 0.000 0.587 491 F N 1.622 121.549 119.950 -0.040 0.000 2.024 491 F HA 0.229 4.756 4.527 0.000 0.000 0.301 491 F C 1.924 177.707 175.800 -0.029 0.000 1.256 491 F CA 4.231 62.211 58.000 -0.032 0.000 1.205 491 F CB -0.573 38.395 39.000 -0.053 0.000 0.943 491 F HN 1.658 nan 8.300 nan 0.000 0.529 492 S N -0.961 114.608 115.700 -0.218 0.000 3.377 492 S HA -0.105 4.365 4.470 0.000 0.000 0.846 492 S C -0.371 173.776 174.600 -0.755 0.000 1.142 492 S CA 0.618 58.605 58.200 -0.354 0.000 1.051 492 S CB -1.581 61.496 63.200 -0.205 0.000 0.704 492 S HN 0.554 nan 8.310 nan 0.000 0.286 493 I N 0.588 120.872 120.570 -0.477 0.000 4.237 493 I HA 0.777 4.947 4.170 0.000 0.000 0.161 493 I C 1.036 176.998 176.117 -0.259 0.000 0.582 493 I CA -0.214 60.803 61.300 -0.472 0.000 2.408 493 I CB -0.073 37.733 38.000 -0.323 0.000 1.214 493 I HN 1.087 nan 8.210 nan 0.000 0.424 497 N N -1.915 116.791 118.700 0.010 0.000 2.028 497 N HA 0.343 5.083 4.740 0.000 0.000 0.230 497 N C -0.486 175.043 175.510 0.033 0.000 1.354 497 N CA 1.449 54.510 53.050 0.018 0.000 0.855 497 N CB 1.156 39.655 38.487 0.020 0.000 1.111 497 N HN 1.483 nan 8.380 nan 0.000 0.480 498 Y N -0.235 120.096 120.300 0.051 0.000 2.513 498 Y HA 0.492 5.042 4.550 0.000 0.000 0.340 498 Y C -0.286 175.668 175.900 0.090 0.000 1.055 498 Y CA -0.797 57.329 58.100 0.044 0.000 1.020 498 Y CB 0.812 39.276 38.460 0.006 0.000 1.301 498 Y HN -0.028 nan 8.280 nan 0.000 0.453 499 D N 0.715 121.138 120.400 0.038 0.000 2.325 499 D HA 0.238 4.878 4.640 0.000 0.000 0.234 499 D C -0.304 175.856 176.300 -0.234 0.000 1.122 499 D CA 0.941 54.922 54.000 -0.032 0.000 0.850 499 D CB -0.294 40.471 40.800 -0.059 0.000 0.921 499 D HN 0.489 nan 8.370 nan 0.000 0.513 500 K N -0.044 120.286 120.400 -0.118 0.000 2.575 500 K HA 0.349 4.669 4.320 0.000 0.000 0.255 500 K C -1.423 175.114 176.600 -0.104 0.000 0.953 500 K CA -0.446 55.738 56.287 -0.171 0.000 0.840 500 K CB 1.600 33.829 32.500 -0.452 0.000 1.303 500 K HN -0.029 nan 8.250 nan 0.000 0.438 501 I N 5.138 125.712 120.570 0.007 0.000 2.382 501 I HA 0.436 4.606 4.170 0.000 0.000 0.286 501 I C -0.515 175.629 176.117 0.044 0.000 1.002 501 I CA -0.683 60.605 61.300 -0.021 0.000 1.135 501 I CB 1.163 39.134 38.000 -0.048 0.000 1.288 501 I HN 0.371 nan 8.210 nan 0.000 0.448 502 I N 6.888 127.445 120.570 -0.021 0.000 2.404 502 I HA 0.437 4.607 4.170 0.000 0.000 0.293 502 I C -0.344 175.889 176.117 0.194 0.000 0.992 502 I CA -0.625 60.722 61.300 0.078 0.000 1.149 502 I CB 2.221 40.180 38.000 -0.068 0.000 1.315 502 I HN 0.414 nan 8.210 nan 0.000 0.446 503 I N 6.631 127.335 120.570 0.223 0.000 2.312 503 I HA 0.341 4.511 4.170 0.000 0.000 0.290 503 I C -0.265 175.964 176.117 0.187 0.000 1.008 503 I CA -0.148 61.279 61.300 0.212 0.000 1.226 503 I CB 1.174 39.298 38.000 0.206 0.000 1.371 503 I HN 0.527 nan 8.210 nan 0.000 0.468 504 M N 8.040 127.743 119.600 0.172 0.000 2.046 504 M HA 0.393 4.873 4.480 0.000 0.000 0.309 504 M C -0.793 175.550 176.300 0.071 0.000 0.935 504 M CA -0.247 55.125 55.300 0.119 0.000 0.915 504 M CB 1.063 33.721 32.600 0.097 0.000 1.474 504 M HN 0.604 nan 8.290 nan 0.000 0.415 505 T N 0.022 114.613 114.554 0.062 0.000 2.930 505 T HA 0.530 4.880 4.350 0.000 0.000 0.290 505 T C -0.456 174.261 174.700 0.029 0.000 1.052 505 T CA -1.040 61.084 62.100 0.041 0.000 1.017 505 T CB 1.127 70.022 68.868 0.045 0.000 1.137 505 T HN 0.509 nan 8.240 nan 0.000 0.511 506 D N 0.597 121.006 120.400 0.015 0.000 2.515 506 D HA 0.265 4.905 4.640 0.000 0.000 0.230 506 D C 1.150 177.459 176.300 0.016 0.000 1.181 506 D CA 0.506 54.510 54.000 0.007 0.000 0.875 506 D CB 0.271 41.072 40.800 0.002 0.000 1.213 506 D HN 0.787 nan 8.370 nan 0.000 0.478 507 A N 1.800 124.620 122.820 -0.001 0.000 2.238 507 A HA 0.048 4.369 4.320 0.000 0.000 0.208 507 A C 0.596 178.167 177.584 -0.021 0.000 1.177 507 A CA 0.403 52.437 52.037 -0.004 0.000 0.804 507 A CB -0.459 18.507 19.000 -0.057 0.000 0.823 507 A HN 0.667 nan 8.150 nan 0.000 0.482 508 D N -1.393 118.993 120.400 -0.024 0.000 2.425 508 D HA 0.205 4.845 4.640 0.000 0.000 0.274 508 D C 1.287 177.598 176.300 0.018 0.000 1.242 508 D CA 0.595 54.582 54.000 -0.022 0.000 1.060 508 D CB -0.231 40.556 40.800 -0.022 0.000 1.112 508 D HN 0.044 nan 8.370 nan 0.000 0.561 509 T N -3.477 111.092 114.554 0.025 0.000 2.942 509 T HA -0.056 4.294 4.350 0.000 0.000 0.265 509 T C 1.118 175.854 174.700 0.059 0.000 1.062 509 T CA 1.072 63.196 62.100 0.040 0.000 1.139 509 T CB -0.672 68.216 68.868 0.033 0.000 0.883 509 T HN 0.333 nan 8.240 nan 0.000 0.468 510 D N 1.789 122.223 120.400 0.057 0.000 2.182 510 D HA 0.040 4.680 4.640 0.000 0.000 0.201 510 D C 2.326 178.677 176.300 0.085 0.000 0.986 510 D CA 1.218 55.269 54.000 0.085 0.000 0.847 510 D CB -0.553 40.285 40.800 0.063 0.000 0.942 510 D HN 0.535 nan 8.370 nan 0.000 0.467 511 G N 0.768 109.602 108.800 0.057 0.000 2.446 511 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 511 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 511 G C 1.708 176.649 174.900 0.068 0.000 1.168 511 G CA 0.895 46.026 45.100 0.051 0.000 0.771 511 G HN 0.362 nan 8.290 nan 0.000 0.551 512 A N -0.181 122.687 122.820 0.080 0.000 1.978 512 A HA -0.141 4.179 4.320 0.000 0.000 0.220 512 A C 2.061 179.721 177.584 0.126 0.000 1.170 512 A CA 1.960 54.050 52.037 0.088 0.000 0.636 512 A CB -0.801 18.245 19.000 0.077 0.000 0.810 512 A HN 0.656 nan 8.150 nan 0.000 0.448 513 H N -0.701 118.374 119.070 0.009 0.000 2.357 513 H HA -0.011 4.545 4.556 0.000 0.000 0.301 513 H C 1.928 177.250 175.328 -0.010 0.000 1.082 513 H CA 1.292 57.338 56.048 -0.003 0.000 1.342 513 H CB -0.019 29.741 29.762 -0.004 0.000 1.389 513 H HN 0.455 nan 8.280 nan 0.000 0.511 514 I N 0.848 121.403 120.570 -0.024 0.000 2.315 514 I HA -0.260 3.910 4.170 0.000 0.000 0.248 514 I C 2.378 178.465 176.117 -0.050 0.000 1.117 514 I CA 1.044 62.278 61.300 -0.109 0.000 1.404 514 I CB -0.419 37.542 38.000 -0.065 0.000 1.071 514 I HN 0.457 nan 8.210 nan 0.000 0.419 515 Q N 0.293 120.102 119.800 0.015 0.000 2.061 515 Q HA -0.205 4.135 4.340 0.000 0.000 0.204 515 Q C 2.211 178.225 176.000 0.024 0.000 0.984 515 Q CA 2.240 58.067 55.803 0.039 0.000 0.846 515 Q CB -0.424 28.352 28.738 0.064 0.000 0.902 515 Q HN 0.446 nan 8.270 nan 0.000 0.421 516 T N 1.622 116.196 114.554 0.034 0.000 2.635 516 T HA -0.173 4.177 4.350 0.000 0.000 0.267 516 T C 1.901 176.591 174.700 -0.017 0.000 1.040 516 T CA 1.244 63.362 62.100 0.030 0.000 1.156 516 T CB -0.306 68.627 68.868 0.108 0.000 0.863 516 T HN 0.162 nan 8.240 nan 0.000 0.430 517 L N 0.151 121.327 121.223 -0.077 0.000 2.017 517 L HA -0.045 4.295 4.340 0.000 0.000 0.208 517 L C 2.538 179.331 176.870 -0.128 0.000 1.073 517 L CA 1.124 55.885 54.840 -0.132 0.000 0.745 517 L CB -0.574 41.333 42.059 -0.253 0.000 0.894 517 L HN 0.246 nan 8.230 nan 0.000 0.432 518 L N -0.611 120.530 121.223 -0.137 0.000 2.012 518 L HA -0.262 4.078 4.340 0.000 0.000 0.210 518 L C 2.552 179.286 176.870 -0.227 0.000 1.073 518 L CA 1.317 56.028 54.840 -0.215 0.000 0.748 518 L CB -0.531 41.443 42.059 -0.142 0.000 0.891 518 L HN 0.248 nan 8.230 nan 0.000 0.431 519 L N -0.470 120.733 121.223 -0.033 0.000 2.012 519 L HA -0.254 4.087 4.340 0.000 0.000 0.210 519 L C 2.872 179.780 176.870 0.063 0.000 1.073 519 L CA 2.085 56.974 54.840 0.082 0.000 0.748 519 L CB -0.941 41.172 42.059 0.089 0.000 0.891 519 L HN 0.461 nan 8.230 nan 0.000 0.431 520 T N -1.628 112.936 114.554 0.017 0.000 2.881 520 T HA -0.270 4.080 4.350 0.000 0.000 0.270 520 T C 1.748 176.480 174.700 0.053 0.000 1.068 520 T CA 1.156 63.290 62.100 0.056 0.000 1.131 520 T CB -0.520 68.355 68.868 0.012 0.000 0.871 520 T HN 0.362 nan 8.240 nan 0.000 0.479 521 F N 0.622 120.438 119.950 -0.225 0.000 2.075 521 F HA 0.001 4.528 4.527 0.000 0.000 0.297 521 F C 1.720 177.398 175.800 -0.204 0.000 1.113 521 F CA 1.332 59.111 58.000 -0.367 0.000 1.218 521 F CB -0.266 38.403 39.000 -0.552 0.000 0.984 521 F HN 0.123 nan 8.300 nan 0.000 0.472 522 F N 0.034 119.769 119.950 -0.359 0.000 2.075 522 F HA -0.192 4.335 4.527 0.000 0.000 0.297 522 F C 2.365 177.989 175.800 -0.293 0.000 1.113 522 F CA 1.483 59.226 58.000 -0.428 0.000 1.218 522 F CB -1.807 37.099 39.000 -0.156 0.000 0.984 522 F HN 0.145 nan 8.300 nan 0.000 0.472 523 Y N 1.092 121.392 120.300 -0.001 0.000 2.128 523 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 523 Y C 2.579 178.456 175.900 -0.039 0.000 1.154 523 Y CA 1.709 59.790 58.100 -0.032 0.000 1.149 523 Y CB -0.187 38.264 38.460 -0.014 0.000 0.976 523 Y HN -0.194 nan 8.280 nan 0.000 0.505 524 R N -0.516 119.998 120.500 0.023 0.000 2.075 524 R HA -0.163 4.177 4.340 0.000 0.000 0.230 524 R C 1.985 178.369 176.300 0.141 0.000 1.140 524 R CA 2.006 58.163 56.100 0.096 0.000 0.928 524 R CB -1.446 29.039 30.300 0.308 0.000 0.834 524 R HN 0.402 nan 8.270 nan 0.000 0.429 525 Y N 0.316 120.409 120.300 -0.345 0.000 2.226 525 Y HA 0.172 4.722 4.550 0.000 0.000 0.275 525 Y C 2.097 177.699 175.900 -0.495 0.000 1.087 525 Y CA 0.360 58.245 58.100 -0.359 0.000 1.086 525 Y CB -1.013 37.251 38.460 -0.327 0.000 1.026 525 Y HN -0.114 nan 8.280 nan 0.000 0.484 526 M N 1.709 121.040 119.600 -0.449 0.000 2.834 526 M HA -0.090 4.390 4.480 0.000 0.000 0.208 526 M C 1.861 177.660 176.300 -0.836 0.000 1.062 526 M CA 0.569 55.344 55.300 -0.875 0.000 1.049 526 M CB -0.497 31.739 32.600 -0.606 0.000 1.768 526 M HN 0.262 nan 8.290 nan 0.000 0.506 527 R N 1.547 121.703 120.500 -0.573 0.000 2.134 527 R HA -0.197 4.143 4.340 0.000 0.000 0.248 527 R C -0.985 175.116 176.300 -0.332 0.000 1.143 527 R CA 2.132 57.977 56.100 -0.425 0.000 0.957 527 R CB -1.245 28.799 30.300 -0.425 0.000 0.867 527 R HN 0.253 nan 8.270 nan 0.000 0.441 528 P HA -0.177 nan 4.420 nan 0.000 0.215 528 P C 1.529 178.769 177.300 -0.099 0.000 1.157 528 P CA 1.006 64.035 63.100 -0.119 0.000 0.868 528 P CB -0.214 31.527 31.700 0.070 0.000 0.788 529 L N -0.412 120.712 121.223 -0.165 0.000 2.010 529 L HA -0.247 4.093 4.340 0.000 0.000 0.219 529 L C 2.135 178.938 176.870 -0.113 0.000 1.077 529 L CA 2.172 56.955 54.840 -0.095 0.000 0.773 529 L CB -0.802 41.137 42.059 -0.200 0.000 0.892 529 L HN -0.095 nan 8.230 nan 0.000 0.436 530 V N -0.051 119.771 119.914 -0.153 0.000 2.307 530 V HA -0.251 3.870 4.120 0.000 0.000 0.245 530 V C 3.002 179.072 176.094 -0.041 0.000 1.045 530 V CA 2.224 64.479 62.300 -0.075 0.000 1.024 530 V CB -1.243 30.574 31.823 -0.010 0.000 0.651 530 V HN 0.664 nan 8.190 nan 0.000 0.449 531 E N 0.303 120.473 120.200 -0.049 0.000 2.118 531 E HA -0.238 4.112 4.350 0.000 0.000 0.195 531 E C 2.202 178.795 176.600 -0.012 0.000 0.992 531 E CA 1.930 58.315 56.400 -0.024 0.000 0.804 531 E CB -0.906 28.773 29.700 -0.035 0.000 0.741 531 E HN 0.718 nan 8.360 nan 0.000 0.458 532 A N -0.306 122.506 122.820 -0.013 0.000 1.834 532 A HA 0.341 4.661 4.320 0.000 0.000 0.216 532 A C 2.315 179.944 177.584 0.076 0.000 1.203 532 A CA 2.651 54.699 52.037 0.019 0.000 0.621 532 A CB -0.547 18.426 19.000 -0.045 0.000 0.841 532 A HN 1.718 nan 8.150 nan 0.000 0.446 533 G N -3.657 105.206 108.800 0.104 0.000 2.325 533 G HA2 0.088 4.048 3.960 0.000 0.000 0.214 533 G HA3 0.088 4.048 3.960 0.000 0.000 0.214 533 G C -0.128 174.819 174.900 0.078 0.000 1.087 533 G CA 0.415 45.529 45.100 0.023 0.000 0.811 533 G HN 0.543 nan 8.290 nan 0.000 0.486 534 H N -0.997 118.025 119.070 -0.080 0.000 3.058 534 H HA 0.424 4.980 4.556 0.000 0.000 0.266 534 H C 0.751 176.110 175.328 0.051 0.000 1.135 534 H CA -0.047 56.043 56.048 0.071 0.000 1.174 534 H CB 1.295 31.083 29.762 0.042 0.000 1.581 534 H HN 0.258 nan 8.280 nan 0.000 0.553 535 V N 1.860 121.749 119.914 -0.041 0.000 2.370 535 V HA 0.244 4.364 4.120 0.000 0.000 0.279 535 V C -0.808 175.214 176.094 -0.121 0.000 1.029 535 V CA -0.458 61.811 62.300 -0.052 0.000 0.870 535 V CB 0.545 32.315 31.823 -0.088 0.000 0.984 535 V HN 0.233 nan 8.190 nan 0.000 0.451 536 Y N 4.288 124.587 120.300 -0.001 0.000 2.524 536 Y HA 0.655 5.205 4.550 0.000 0.000 0.344 536 Y C 0.102 176.037 175.900 0.058 0.000 1.012 536 Y CA -0.880 57.229 58.100 0.015 0.000 1.068 536 Y CB 2.130 40.581 38.460 -0.014 0.000 1.249 536 Y HN 0.397 nan 8.280 nan 0.000 0.468 537 I N 2.240 122.932 120.570 0.202 0.000 2.404 537 I HA 0.624 4.794 4.170 0.000 0.000 0.293 537 I C -0.467 175.750 176.117 0.167 0.000 0.992 537 I CA -0.888 60.512 61.300 0.167 0.000 1.149 537 I CB 1.673 39.743 38.000 0.116 0.000 1.315 537 I HN 0.662 nan 8.210 nan 0.000 0.446 538 A N 5.731 128.651 122.820 0.167 0.000 2.312 538 A HA 0.868 5.189 4.320 0.000 0.000 0.326 538 A C -0.259 177.402 177.584 0.129 0.000 1.172 538 A CA -0.446 51.680 52.037 0.150 0.000 0.821 538 A CB 1.204 20.311 19.000 0.177 0.000 1.166 538 A HN 0.757 nan 8.150 nan 0.000 0.493 539 L N 2.204 123.505 121.223 0.129 0.000 2.408 539 L HA 0.714 5.054 4.340 0.000 0.000 0.257 539 L C -2.822 174.263 176.870 0.358 0.000 1.053 539 L CA -1.779 53.177 54.840 0.194 0.000 0.922 539 L CB 0.327 42.433 42.059 0.079 0.000 1.261 539 L HN 0.644 nan 8.230 nan 0.000 0.458 540 P HA 0.648 nan 4.420 nan 0.000 0.286 540 P C -2.787 174.540 177.300 0.045 0.000 1.261 540 P CA -2.108 61.089 63.100 0.162 0.000 0.821 540 P CB 0.757 32.472 31.700 0.025 0.000 1.013 541 P HA 0.056 nan 4.420 nan 0.000 0.269 541 P C 0.389 177.453 177.300 -0.392 0.000 1.217 541 P CA 0.044 62.647 63.100 -0.829 0.000 0.783 541 P CB 0.642 32.034 31.700 -0.513 0.000 0.898 542 L N 0.447 121.352 121.223 -0.530 0.000 2.526 542 L HA 0.210 4.550 4.340 0.000 0.000 0.210 542 L C -0.144 176.283 176.870 -0.738 0.000 1.048 542 L CA 0.755 55.290 54.840 -0.508 0.000 0.852 542 L CB 0.247 41.957 42.059 -0.581 0.000 1.128 542 L HN 0.240 nan 8.230 nan 0.000 0.482 543 Y N 0.993 121.076 120.300 -0.362 0.000 2.393 543 Y HA 0.548 5.098 4.550 0.000 0.000 0.341 543 Y C 0.350 176.024 175.900 -0.377 0.000 0.988 543 Y CA -0.699 57.167 58.100 -0.390 0.000 1.078 543 Y CB 1.229 39.535 38.460 -0.257 0.000 1.203 543 Y HN -0.136 nan 8.280 nan 0.000 0.453 544 K N 1.386 121.610 120.400 -0.293 0.000 2.426 544 K HA 0.943 5.263 4.320 0.000 0.000 0.254 544 K C -0.989 175.395 176.600 -0.360 0.000 0.936 544 K CA -0.237 55.842 56.287 -0.346 0.000 0.801 544 K CB 1.042 33.375 32.500 -0.278 0.000 1.139 544 K HN 0.882 nan 8.250 nan 0.000 0.424 545 M N 1.125 120.444 119.600 -0.469 0.000 2.383 545 M HA 0.818 5.298 4.480 0.000 0.000 0.325 545 M C 0.076 175.915 176.300 -0.769 0.000 1.092 545 M CA -0.632 54.269 55.300 -0.665 0.000 0.961 545 M CB 0.755 32.826 32.600 -0.881 0.000 1.672 545 M HN 1.294 nan 8.290 nan 0.000 0.438 546 S N 0.501 115.860 115.700 -0.568 0.000 2.547 546 S HA 0.978 5.448 4.470 0.000 0.000 0.281 546 S C -0.385 174.283 174.600 0.112 0.000 1.118 546 S CA -0.181 57.949 58.200 -0.116 0.000 0.947 546 S CB 1.074 64.244 63.200 -0.050 0.000 1.053 546 S HN 1.643 nan 8.310 nan 0.000 0.482 552 K N 1.674 122.084 120.400 0.018 0.000 2.234 552 K HA 0.713 5.033 4.320 0.000 0.000 0.277 552 K C -0.028 176.585 176.600 0.023 0.000 1.038 552 K CA 0.376 56.673 56.287 0.017 0.000 0.888 552 K CB 0.420 32.926 32.500 0.010 0.000 1.091 552 K HN 1.401 nan 8.250 nan 0.000 0.467 553 E N 0.498 120.715 120.200 0.029 0.000 2.317 553 E HA 0.710 5.060 4.350 0.000 0.000 0.270 553 E C -0.431 176.196 176.600 0.046 0.000 0.885 553 E CA -0.254 56.173 56.400 0.045 0.000 0.760 553 E CB 1.160 30.890 29.700 0.050 0.000 1.227 553 E HN 1.278 nan 8.360 nan 0.000 0.434 554 E N -0.678 119.567 120.200 0.075 0.000 2.199 554 E HA 0.776 5.126 4.350 0.000 0.000 0.265 554 E C -0.520 176.239 176.600 0.264 0.000 0.882 554 E CA -0.244 56.192 56.400 0.060 0.000 0.759 554 E CB 1.172 30.792 29.700 -0.133 0.000 1.148 554 E HN 2.059 nan 8.360 nan 0.000 0.412 555 V N -0.465 119.581 119.914 0.220 0.000 2.760 555 V HA 0.976 5.096 4.120 0.000 0.000 0.309 555 V C -0.032 176.141 176.094 0.131 0.000 1.077 555 V CA -0.371 62.040 62.300 0.185 0.000 0.910 555 V CB 1.524 33.334 31.823 -0.022 0.000 1.008 555 V HN 1.480 nan 8.190 nan 0.000 0.424 556 A N 2.931 125.762 122.820 0.019 0.000 2.435 556 A HA 0.998 5.319 4.320 0.000 0.000 0.296 556 A C -1.490 175.893 177.584 -0.335 0.000 1.147 556 A CA -0.667 51.374 52.037 0.007 0.000 0.775 556 A CB 1.534 20.705 19.000 0.285 0.000 1.340 556 A HN 1.075 nan 8.150 nan 0.000 0.427 557 Y N -0.629 119.731 120.300 0.101 0.000 2.425 557 Y HA 0.629 5.179 4.550 0.000 0.000 0.344 557 Y C 0.436 176.294 175.900 -0.070 0.000 0.969 557 Y CA -0.261 57.764 58.100 -0.125 0.000 1.052 557 Y CB 2.441 40.740 38.460 -0.268 0.000 1.215 557 Y HN 0.942 nan 8.280 nan 0.000 0.451 558 A N 2.293 125.065 122.820 -0.080 0.000 2.380 558 A HA 0.533 4.853 4.320 0.000 0.000 0.315 558 A C -0.602 176.943 177.584 -0.065 0.000 1.101 558 A CA -0.658 51.473 52.037 0.157 0.000 0.771 558 A CB 1.073 20.196 19.000 0.204 0.000 1.287 558 A HN 1.050 nan 8.150 nan 0.000 0.436 559 W N 0.248 121.641 121.300 0.154 0.000 2.865 559 W HA 0.324 4.984 4.660 0.000 0.000 0.300 559 W C 0.639 177.212 176.519 0.089 0.000 1.096 559 W CA 0.915 58.317 57.345 0.096 0.000 1.524 559 W CB 0.720 30.223 29.460 0.071 0.000 0.991 559 W HN 1.095 nan 8.180 nan 0.000 0.571 560 T N -0.945 113.800 114.554 0.318 0.000 2.775 560 T HA 0.186 4.536 4.350 0.000 0.000 0.320 560 T C 0.531 175.379 174.700 0.246 0.000 1.597 560 T CA -0.410 61.839 62.100 0.248 0.000 1.022 560 T CB 0.896 69.874 68.868 0.182 0.000 1.485 560 T HN -0.293 nan 8.240 nan 0.000 0.494 561 D N 1.014 121.541 120.400 0.212 0.000 2.191 561 D HA -0.186 4.454 4.640 0.000 0.000 0.190 561 D C 2.247 178.586 176.300 0.065 0.000 1.007 561 D CA 2.285 56.355 54.000 0.117 0.000 0.865 561 D CB -0.909 39.942 40.800 0.085 0.000 0.929 561 D HN 0.825 nan 8.370 nan 0.000 0.447 562 G N 0.808 109.655 108.800 0.079 0.000 2.514 562 G HA2 -0.374 3.586 3.960 0.000 0.000 0.217 562 G HA3 -0.374 3.586 3.960 0.000 0.000 0.217 562 G C 1.834 176.776 174.900 0.070 0.000 1.198 562 G CA 2.553 47.690 45.100 0.062 0.000 0.780 562 G HN 0.525 nan 8.290 nan 0.000 0.565 563 E N 0.409 120.679 120.200 0.117 0.000 2.147 563 E HA -0.145 4.205 4.350 0.000 0.000 0.199 563 E C 2.355 179.009 176.600 0.090 0.000 1.005 563 E CA 1.537 58.023 56.400 0.143 0.000 0.810 563 E CB -0.597 29.254 29.700 0.253 0.000 0.736 563 E HN 0.305 nan 8.360 nan 0.000 0.460 564 L N 0.933 122.174 121.223 0.031 0.000 1.989 564 L HA -0.087 4.253 4.340 0.000 0.000 0.211 564 L C 2.871 179.706 176.870 -0.057 0.000 1.071 564 L CA 2.926 57.716 54.840 -0.084 0.000 0.749 564 L CB -1.242 40.662 42.059 -0.257 0.000 0.890 564 L HN 0.577 nan 8.230 nan 0.000 0.431 565 E N -0.429 119.752 120.200 -0.032 0.000 2.070 565 E HA -0.292 4.058 4.350 0.000 0.000 0.197 565 E C 2.102 178.707 176.600 0.008 0.000 1.004 565 E CA 2.275 58.664 56.400 -0.020 0.000 0.805 565 E CB -1.320 28.375 29.700 -0.008 0.000 0.744 565 E HN 0.684 nan 8.360 nan 0.000 0.451 566 E N -0.033 120.185 120.200 0.030 0.000 2.077 566 E HA 0.119 4.469 4.350 0.000 0.000 0.193 566 E C 2.633 179.279 176.600 0.076 0.000 0.989 566 E CA 2.616 59.045 56.400 0.049 0.000 0.800 566 E CB -1.503 28.232 29.700 0.058 0.000 0.746 566 E HN 1.244 nan 8.360 nan 0.000 0.452 567 L N 0.626 121.900 121.223 0.084 0.000 2.017 567 L HA 0.118 4.458 4.340 0.000 0.000 0.208 567 L C 3.107 180.073 176.870 0.159 0.000 1.073 567 L CA 3.826 58.750 54.840 0.140 0.000 0.745 567 L CB -2.217 39.883 42.059 0.068 0.000 0.894 567 L HN 0.768 nan 8.230 nan 0.000 0.432 568 R N 0.034 120.558 120.500 0.039 0.000 2.073 568 R HA -0.119 4.221 4.340 0.000 0.000 0.234 568 R C 2.719 179.065 176.300 0.076 0.000 1.134 568 R CA 3.388 59.503 56.100 0.024 0.000 0.952 568 R CB -1.718 28.556 30.300 -0.043 0.000 0.850 568 R HN 0.917 nan 8.270 nan 0.000 0.433 569 K N -0.347 120.086 120.400 0.055 0.000 2.063 569 K HA -0.144 4.177 4.320 0.000 0.000 0.208 569 K C 2.734 179.370 176.600 0.061 0.000 1.048 569 K CA 2.512 58.826 56.287 0.046 0.000 0.928 569 K CB -1.520 30.998 32.500 0.030 0.000 0.713 569 K HN 0.872 nan 8.250 nan 0.000 0.442 570 Q N -0.068 119.784 119.800 0.086 0.000 1.975 570 Q HA 0.114 4.454 4.340 0.000 0.000 0.205 570 Q C 1.600 177.612 176.000 0.021 0.000 0.990 570 Q CA 1.379 57.210 55.803 0.047 0.000 0.845 570 Q CB -0.774 28.000 28.738 0.061 0.000 0.913 570 Q HN 0.675 nan 8.270 nan 0.000 0.420 576 T N 0.082 114.556 114.554 -0.134 0.000 2.824 576 T HA 0.627 4.977 4.350 0.000 0.000 0.282 576 T C -0.758 173.820 174.700 -0.202 0.000 0.993 576 T CA -0.548 61.474 62.100 -0.129 0.000 0.967 576 T CB 1.401 70.220 68.868 -0.081 0.000 0.960 576 T HN 1.734 nan 8.240 nan 0.000 0.441 577 L N 1.802 122.920 121.223 -0.176 0.000 2.322 577 L HA 0.798 5.138 4.340 0.000 0.000 0.281 577 L C -0.237 176.550 176.870 -0.138 0.000 1.014 577 L CA -0.654 54.065 54.840 -0.201 0.000 0.815 577 L CB 0.849 42.778 42.059 -0.217 0.000 1.247 577 L HN 1.012 nan 8.230 nan 0.000 0.421 578 Q N 4.369 124.072 119.800 -0.163 0.000 2.337 578 Q HA 0.727 5.067 4.340 0.000 0.000 0.266 578 Q C -1.100 174.743 176.000 -0.262 0.000 1.023 578 Q CA -0.827 54.871 55.803 -0.174 0.000 0.829 578 Q CB 1.958 30.587 28.738 -0.180 0.000 1.306 578 Q HN 0.807 nan 8.270 nan 0.000 0.449 579 R N 1.770 122.143 120.500 -0.213 0.000 2.476 579 R HA 0.493 4.833 4.340 0.000 0.000 0.305 579 R C -1.493 174.654 176.300 -0.256 0.000 0.965 579 R CA -0.614 55.315 56.100 -0.285 0.000 0.867 579 R CB 1.031 31.319 30.300 -0.021 0.000 1.176 579 R HN 0.712 nan 8.270 nan 0.000 0.447 580 Y N 3.401 123.601 120.300 -0.167 0.000 2.585 580 Y HA 0.163 4.713 4.550 0.000 0.000 0.354 580 Y C 1.370 177.196 175.900 -0.124 0.000 1.024 580 Y CA -0.426 57.600 58.100 -0.124 0.000 1.321 580 Y CB 0.865 39.249 38.460 -0.127 0.000 1.151 580 Y HN 0.705 nan 8.280 nan 0.000 0.525 581 K N 2.032 122.474 120.400 0.069 0.000 2.668 581 K HA 0.470 4.790 4.320 0.000 0.000 0.204 581 K C 0.776 177.387 176.600 0.018 0.000 1.016 581 K CA 0.569 56.866 56.287 0.018 0.000 1.131 581 K CB -0.838 31.673 32.500 0.018 0.000 0.891 581 K HN 1.025 nan 8.250 nan 0.000 0.499 582 G N -1.364 107.453 108.800 0.028 0.000 2.312 582 G HA2 0.145 4.105 3.960 0.000 0.000 0.347 582 G HA3 0.145 4.105 3.960 0.000 0.000 0.347 582 G C 0.236 175.121 174.900 -0.024 0.000 1.564 582 G CA -0.380 44.721 45.100 0.002 0.000 0.981 582 G HN 0.162 nan 8.290 nan 0.000 0.678 583 L N 1.101 122.293 121.223 -0.052 0.000 2.083 583 L HA 0.064 4.404 4.340 0.000 0.000 0.209 583 L C 2.957 179.749 176.870 -0.130 0.000 1.083 583 L CA 2.039 56.814 54.840 -0.108 0.000 0.752 583 L CB -0.186 41.819 42.059 -0.091 0.000 0.899 583 L HN 0.857 nan 8.230 nan 0.000 0.433 584 G N -1.183 107.568 108.800 -0.081 0.000 2.564 584 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 584 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 584 G C 1.394 176.246 174.900 -0.080 0.000 1.124 584 G CA 0.678 45.735 45.100 -0.072 0.000 0.764 584 G HN 0.471 nan 8.290 nan 0.000 0.550 585 E N -0.534 119.606 120.200 -0.100 0.000 2.415 585 E HA 0.145 4.496 4.350 0.000 0.000 0.197 585 E C 1.488 177.977 176.600 -0.185 0.000 1.007 585 E CA -0.278 56.082 56.400 -0.066 0.000 0.890 585 E CB 0.019 29.752 29.700 0.054 0.000 0.891 585 E HN 0.592 nan 8.360 nan 0.000 0.496 586 M N -0.188 119.152 119.600 -0.434 0.000 2.513 586 M HA 0.407 4.887 4.480 0.000 0.000 0.291 586 M C 0.139 176.295 176.300 -0.240 0.000 1.190 586 M CA -0.938 54.036 55.300 -0.543 0.000 0.960 586 M CB 0.626 32.658 32.600 -0.947 0.000 1.517 586 M HN -0.292 nan 8.290 nan 0.000 0.499 587 N N -0.234 118.376 118.700 -0.150 0.000 2.538 587 N HA 0.505 5.245 4.740 0.000 0.000 0.292 587 N C 0.680 176.156 175.510 -0.056 0.000 1.262 587 N CA -0.005 53.001 53.050 -0.073 0.000 0.976 587 N CB 1.013 39.486 38.487 -0.023 0.000 1.161 587 N HN 0.811 nan 8.380 nan 0.000 0.598 588 A N 0.081 122.884 122.820 -0.028 0.000 1.872 588 A HA -0.086 4.234 4.320 0.000 0.000 0.214 588 A C 1.911 179.518 177.584 0.038 0.000 1.187 588 A CA 2.400 54.429 52.037 -0.014 0.000 0.614 588 A CB -1.492 17.490 19.000 -0.030 0.000 0.826 588 A HN 0.794 nan 8.150 nan 0.000 0.442 589 D N -0.548 119.878 120.400 0.044 0.000 2.116 589 D HA -0.247 4.393 4.640 0.000 0.000 0.193 589 D C 2.051 178.429 176.300 0.129 0.000 0.998 589 D CA 1.865 55.923 54.000 0.097 0.000 0.836 589 D CB -0.621 40.225 40.800 0.076 0.000 0.951 589 D HN 0.719 nan 8.370 nan 0.000 0.449 590 Q N -0.681 119.164 119.800 0.074 0.000 1.993 590 Q HA 0.000 4.341 4.340 0.000 0.000 0.202 590 Q C 2.542 178.536 176.000 -0.009 0.000 0.984 590 Q CA 1.137 56.971 55.803 0.052 0.000 0.837 590 Q CB -0.218 28.540 28.738 0.033 0.000 0.902 590 Q HN 0.545 nan 8.270 nan 0.000 0.423 591 L N 0.298 121.498 121.223 -0.038 0.000 2.043 591 L HA -0.236 4.104 4.340 0.000 0.000 0.212 591 L C 2.215 179.080 176.870 -0.008 0.000 1.075 591 L CA 1.578 56.377 54.840 -0.069 0.000 0.752 591 L CB -0.445 41.565 42.059 -0.081 0.000 0.891 591 L HN 0.613 nan 8.230 nan 0.000 0.432 592 W N 1.023 122.263 121.300 -0.099 0.000 2.348 592 W HA -0.317 4.343 4.660 0.000 0.000 0.324 592 W C 2.409 178.903 176.519 -0.042 0.000 1.209 592 W CA 2.509 59.812 57.345 -0.071 0.000 1.275 592 W CB -0.578 28.853 29.460 -0.047 0.000 1.175 592 W HN 0.288 nan 8.180 nan 0.000 0.461 593 E N 0.440 120.650 120.200 0.016 0.000 2.130 593 E HA -0.303 4.048 4.350 0.000 0.000 0.196 593 E C 1.731 178.247 176.600 -0.140 0.000 0.998 593 E CA 3.139 59.501 56.400 -0.064 0.000 0.806 593 E CB -1.571 28.188 29.700 0.098 0.000 0.738 593 E HN 0.558 nan 8.360 nan 0.000 0.459 594 T N -3.344 111.121 114.554 -0.149 0.000 2.814 594 T HA -0.024 4.326 4.350 0.000 0.000 0.254 594 T C 2.033 176.651 174.700 -0.136 0.000 1.037 594 T CA 1.966 63.958 62.100 -0.181 0.000 1.143 594 T CB -0.103 68.556 68.868 -0.348 0.000 0.866 594 T HN 0.652 nan 8.240 nan 0.000 0.431 595 T N -1.911 112.547 114.554 -0.159 0.000 3.275 595 T HA 0.513 4.863 4.350 0.000 0.000 0.298 595 T C 0.980 175.576 174.700 -0.172 0.000 0.988 595 T CA -0.533 61.498 62.100 -0.115 0.000 0.936 595 T CB -0.069 68.772 68.868 -0.044 0.000 1.159 595 T HN 0.316 nan 8.240 nan 0.000 0.519 596 M N 0.316 119.735 119.600 -0.302 0.000 2.274 596 M HA 0.368 4.848 4.480 0.000 0.000 0.214 596 M C 0.354 176.300 176.300 -0.591 0.000 1.526 596 M CA -0.260 54.844 55.300 -0.326 0.000 1.043 596 M CB 0.238 32.709 32.600 -0.216 0.000 1.505 596 M HN 0.159 nan 8.290 nan 0.000 0.561 597 N N 3.211 121.118 118.700 -1.322 0.000 2.417 597 N HA -0.007 4.733 4.740 0.000 0.000 0.272 597 N C -2.158 173.035 175.510 -0.527 0.000 1.304 597 N CA -0.681 51.479 53.050 -1.484 0.000 0.906 597 N CB 0.710 38.058 38.487 -1.898 0.000 1.135 597 N HN -0.054 nan 8.380 nan 0.000 0.483 598 P HA -0.144 nan 4.420 nan 0.000 0.218 598 P C 1.064 178.322 177.300 -0.071 0.000 1.146 598 P CA 1.859 64.912 63.100 -0.078 0.000 0.813 598 P CB 0.051 31.777 31.700 0.044 0.000 0.778 599 E N -0.353 119.804 120.200 -0.072 0.000 2.077 599 E HA -0.190 4.160 4.350 0.000 0.000 0.193 599 E C 1.772 178.340 176.600 -0.054 0.000 0.989 599 E CA 2.183 58.561 56.400 -0.037 0.000 0.800 599 E CB -1.884 27.816 29.700 0.000 0.000 0.746 599 E HN 0.468 nan 8.360 nan 0.000 0.452 600 T N -2.866 111.628 114.554 -0.100 0.000 3.043 600 T HA 0.186 4.536 4.350 0.000 0.000 0.272 600 T C 1.053 175.697 174.700 -0.094 0.000 0.990 600 T CA 0.157 62.210 62.100 -0.078 0.000 0.897 600 T CB -0.128 68.700 68.868 -0.066 0.000 1.111 600 T HN 0.515 nan 8.240 nan 0.000 0.529 601 R N 0.890 121.310 120.500 -0.133 0.000 2.649 601 R HA 0.559 4.899 4.340 0.000 0.000 0.270 601 R C -0.841 175.418 176.300 -0.069 0.000 1.105 601 R CA -0.228 55.803 56.100 -0.114 0.000 1.193 601 R CB 0.521 30.734 30.300 -0.146 0.000 1.120 601 R HN 0.078 nan 8.270 nan 0.000 0.561 602 T N 1.834 116.356 114.554 -0.053 0.000 2.921 602 T HA 0.463 4.813 4.350 0.000 0.000 0.297 602 T C -0.802 173.893 174.700 -0.008 0.000 1.013 602 T CA -0.828 61.247 62.100 -0.042 0.000 0.990 602 T CB 0.908 69.730 68.868 -0.078 0.000 1.023 602 T HN 0.448 nan 8.240 nan 0.000 0.447 603 L N 4.518 125.759 121.223 0.031 0.000 2.313 603 L HA 0.674 5.014 4.340 0.000 0.000 0.268 603 L C -0.267 176.666 176.870 0.106 0.000 1.010 603 L CA -1.342 53.557 54.840 0.099 0.000 0.814 603 L CB 1.996 44.156 42.059 0.167 0.000 1.304 603 L HN 0.621 nan 8.230 nan 0.000 0.441 604 I N 1.275 121.925 120.570 0.134 0.000 2.441 604 I HA 0.392 4.562 4.170 0.000 0.000 0.295 604 I C -0.235 175.899 176.117 0.028 0.000 0.994 604 I CA -0.626 60.715 61.300 0.068 0.000 1.144 604 I CB 2.212 40.236 38.000 0.040 0.000 1.314 604 I HN 0.503 nan 8.210 nan 0.000 0.445 605 R N 5.092 125.533 120.500 -0.098 0.000 2.387 605 R HA 0.607 4.947 4.340 0.000 0.000 0.314 605 R C -1.575 174.590 176.300 -0.225 0.000 0.958 605 R CA -0.506 55.378 56.100 -0.361 0.000 0.846 605 R CB 1.613 31.703 30.300 -0.351 0.000 1.147 605 R HN 0.411 nan 8.270 nan 0.000 0.447 606 V N 4.518 124.288 119.914 -0.240 0.000 2.350 606 V HA 0.403 4.523 4.120 0.000 0.000 0.276 606 V C -0.185 175.850 176.094 -0.097 0.000 1.028 606 V CA -0.486 61.748 62.300 -0.109 0.000 0.860 606 V CB 1.298 33.093 31.823 -0.045 0.000 0.990 606 V HN 0.958 nan 8.190 nan 0.000 0.453 607 T N 3.291 117.809 114.554 -0.059 0.000 2.916 607 T HA 0.771 5.121 4.350 0.000 0.000 0.292 607 T C -0.774 173.923 174.700 -0.006 0.000 1.055 607 T CA -0.664 61.414 62.100 -0.035 0.000 1.009 607 T CB 2.439 71.284 68.868 -0.038 0.000 1.118 607 T HN 0.377 nan 8.240 nan 0.000 0.497 608 I N 0.660 121.238 120.570 0.014 0.000 2.406 608 I HA 0.662 4.832 4.170 0.000 0.000 0.290 608 I C 0.543 176.674 176.117 0.023 0.000 0.999 608 I CA -0.597 60.721 61.300 0.030 0.000 1.124 608 I CB 1.075 39.126 38.000 0.085 0.000 1.289 608 I HN 0.987 nan 8.210 nan 0.000 0.441 609 E N 4.102 124.311 120.200 0.015 0.000 2.526 609 E HA 0.283 4.634 4.350 0.000 0.000 0.208 609 E C -0.170 176.439 176.600 0.015 0.000 0.997 609 E CA 0.223 56.630 56.400 0.011 0.000 0.961 609 E CB -0.087 29.616 29.700 0.005 0.000 1.030 609 E HN 0.748 nan 8.360 nan 0.000 0.483 610 D N -2.271 118.141 120.400 0.020 0.000 2.727 610 D HA 0.646 5.286 4.640 0.000 0.000 0.264 610 D C 0.498 176.827 176.300 0.049 0.000 1.101 610 D CA -0.573 53.443 54.000 0.026 0.000 1.122 610 D CB 1.868 42.679 40.800 0.018 0.000 1.390 610 D HN 0.064 nan 8.370 nan 0.000 0.606 611 L N 0.101 121.359 121.223 0.057 0.000 2.600 611 L HA 0.394 4.735 4.340 0.000 0.000 0.213 611 L C 1.858 178.779 176.870 0.085 0.000 1.045 611 L CA 0.643 55.546 54.840 0.105 0.000 0.863 611 L CB -0.179 41.933 42.059 0.087 0.000 1.189 611 L HN 0.482 nan 8.230 nan 0.000 0.484 612 A N 0.507 123.357 122.820 0.049 0.000 1.865 612 A HA -0.266 4.054 4.320 0.000 0.000 0.217 612 A C 2.535 180.128 177.584 0.015 0.000 1.191 612 A CA 2.745 54.802 52.037 0.034 0.000 0.623 612 A CB -0.987 18.027 19.000 0.024 0.000 0.826 612 A HN 0.372 nan 8.150 nan 0.000 0.444 613 R N -0.806 119.698 120.500 0.006 0.000 2.083 613 R HA 0.067 4.407 4.340 0.000 0.000 0.237 613 R C 2.612 178.880 176.300 -0.055 0.000 1.137 613 R CA 2.496 58.589 56.100 -0.012 0.000 0.951 613 R CB -1.786 28.512 30.300 -0.003 0.000 0.851 613 R HN 1.019 nan 8.270 nan 0.000 0.434 614 A N 0.909 123.685 122.820 -0.073 0.000 1.851 614 A HA -0.229 4.091 4.320 0.000 0.000 0.216 614 A C 2.271 179.683 177.584 -0.287 0.000 1.195 614 A CA 2.131 54.036 52.037 -0.219 0.000 0.622 614 A CB -0.703 18.167 19.000 -0.217 0.000 0.831 614 A HN 0.652 nan 8.150 nan 0.000 0.444 615 E N -0.350 119.784 120.200 -0.109 0.000 2.070 615 E HA -0.232 4.119 4.350 0.000 0.000 0.197 615 E C 2.410 178.972 176.600 -0.063 0.000 1.004 615 E CA 2.823 59.209 56.400 -0.023 0.000 0.805 615 E CB -0.451 29.309 29.700 0.099 0.000 0.744 615 E HN 0.508 nan 8.360 nan 0.000 0.451 616 R N 0.832 121.303 120.500 -0.048 0.000 2.094 616 R HA -0.151 4.189 4.340 0.000 0.000 0.239 616 R C 2.431 178.677 176.300 -0.090 0.000 1.137 616 R CA 2.284 58.359 56.100 -0.043 0.000 0.943 616 R CB -1.412 28.878 30.300 -0.017 0.000 0.850 616 R HN 0.366 nan 8.270 nan 0.000 0.433 617 R N -0.158 120.266 120.500 -0.127 0.000 2.070 617 R HA -0.076 4.264 4.340 0.000 0.000 0.233 617 R C 2.411 178.563 176.300 -0.246 0.000 1.137 617 R CA 1.914 57.896 56.100 -0.196 0.000 0.945 617 R CB -0.605 29.583 30.300 -0.185 0.000 0.845 617 R HN 0.295 nan 8.270 nan 0.000 0.430 618 V N 2.011 121.777 119.914 -0.247 0.000 2.332 618 V HA -0.291 3.829 4.120 0.000 0.000 0.248 618 V C 1.795 177.799 176.094 -0.149 0.000 1.055 618 V CA 2.144 64.310 62.300 -0.224 0.000 1.038 618 V CB -0.778 30.877 31.823 -0.280 0.000 0.651 618 V HN 0.442 nan 8.190 nan 0.000 0.450 619 N N 0.426 119.061 118.700 -0.108 0.000 2.223 619 N HA -0.121 4.619 4.740 0.000 0.000 0.185 619 N C 1.687 177.146 175.510 -0.084 0.000 1.016 619 N CA 1.585 54.598 53.050 -0.063 0.000 0.863 619 N CB -0.616 37.856 38.487 -0.025 0.000 0.983 619 N HN 0.484 nan 8.380 nan 0.000 0.429 620 V N 1.563 121.397 119.914 -0.134 0.000 2.231 620 V HA -0.155 3.965 4.120 0.000 0.000 0.240 620 V C 2.426 178.403 176.094 -0.196 0.000 1.039 620 V CA 1.228 63.435 62.300 -0.155 0.000 0.998 620 V CB -1.028 30.660 31.823 -0.225 0.000 0.639 620 V HN 0.109 nan 8.190 nan 0.000 0.451 621 L N -0.428 120.601 121.223 -0.324 0.000 1.944 621 L HA -0.196 4.144 4.340 0.000 0.000 0.218 621 L C 2.632 179.408 176.870 -0.157 0.000 1.075 621 L CA 1.673 56.324 54.840 -0.315 0.000 0.767 621 L CB -0.822 40.991 42.059 -0.410 0.000 0.890 621 L HN 0.284 nan 8.230 nan 0.000 0.434 622 M N 0.279 119.804 119.600 -0.126 0.000 2.562 622 M HA 0.094 4.575 4.480 0.000 0.000 0.257 622 M C 1.469 177.747 176.300 -0.036 0.000 1.099 622 M CA 0.433 55.699 55.300 -0.057 0.000 1.099 622 M CB -1.909 30.662 32.600 -0.049 0.000 1.427 622 M HN 0.269 nan 8.290 nan 0.000 0.489 623 G N 0.741 109.511 108.800 -0.049 0.000 2.443 623 G HA2 0.149 4.109 3.960 0.000 0.000 0.286 623 G HA3 0.149 4.109 3.960 0.000 0.000 0.286 623 G C 0.510 175.405 174.900 -0.008 0.000 1.393 623 G CA 0.579 45.665 45.100 -0.023 0.000 1.080 623 G HN 0.468 nan 8.290 nan 0.000 0.566 624 D N -2.438 117.962 120.400 -0.000 0.000 2.500 624 D HA 0.459 5.099 4.640 0.000 0.000 0.217 624 D C 1.897 178.202 176.300 0.008 0.000 1.159 624 D CA 1.233 55.237 54.000 0.006 0.000 0.828 624 D CB -0.230 40.577 40.800 0.012 0.000 1.039 624 D HN 0.708 nan 8.370 nan 0.000 0.512 625 K N -0.324 120.080 120.400 0.006 0.000 2.166 625 K HA 0.578 4.898 4.320 0.000 0.000 0.201 625 K C 2.126 178.735 176.600 0.015 0.000 1.052 625 K CA 1.177 57.471 56.287 0.011 0.000 0.969 625 K CB -0.368 32.139 32.500 0.011 0.000 0.761 625 K HN 0.838 nan 8.250 nan 0.000 0.459 626 V N -1.081 118.841 119.914 0.015 0.000 0.481 626 V HA -0.491 3.629 4.120 0.000 0.000 0.092 626 V C 2.422 178.537 176.094 0.035 0.000 2.400 626 V CA 3.974 66.289 62.300 0.023 0.000 3.646 626 V CB -1.996 29.840 31.823 0.022 0.000 0.927 626 V HN 0.806 nan 8.190 nan 0.000 0.973 627 E N 0.134 120.352 120.200 0.031 0.000 2.136 627 E HA -0.310 4.040 4.350 0.000 0.000 0.208 627 E C 0.175 176.806 176.600 0.051 0.000 1.035 627 E CA 2.611 59.032 56.400 0.036 0.000 0.838 627 E CB -2.205 27.512 29.700 0.029 0.000 0.748 627 E HN 0.769 nan 8.360 nan 0.000 0.459 628 P HA 0.073 nan 4.420 nan 0.000 0.217 628 P C 1.588 178.962 177.300 0.123 0.000 1.153 628 P CA 1.066 64.215 63.100 0.081 0.000 0.843 628 P CB -0.031 31.705 31.700 0.060 0.000 0.794 629 R N 0.761 121.312 120.500 0.084 0.000 2.133 629 R HA -0.259 4.081 4.340 0.000 0.000 0.245 629 R C 2.493 178.905 176.300 0.186 0.000 1.137 629 R CA 2.242 58.404 56.100 0.103 0.000 0.947 629 R CB -0.481 29.840 30.300 0.036 0.000 0.865 629 R HN -0.002 nan 8.270 nan 0.000 0.437 630 R N 0.409 120.987 120.500 0.130 0.000 2.094 630 R HA -0.209 4.131 4.340 0.000 0.000 0.239 630 R C 2.413 178.803 176.300 0.151 0.000 1.137 630 R CA 2.756 58.933 56.100 0.129 0.000 0.943 630 R CB -0.575 29.774 30.300 0.082 0.000 0.850 630 R HN 0.258 nan 8.270 nan 0.000 0.433 631 K N 0.366 120.847 120.400 0.135 0.000 2.152 631 K HA -0.202 4.118 4.320 0.000 0.000 0.206 631 K C 1.607 178.290 176.600 0.139 0.000 1.048 631 K CA 1.619 57.974 56.287 0.113 0.000 0.933 631 K CB -1.517 31.037 32.500 0.089 0.000 0.721 631 K HN 0.656 nan 8.250 nan 0.000 0.447 632 W N 0.331 121.645 121.300 0.025 0.000 2.355 632 W HA -0.118 4.542 4.660 0.000 0.000 0.309 632 W C 1.697 178.232 176.519 0.027 0.000 1.206 632 W CA 1.608 58.964 57.345 0.018 0.000 1.284 632 W CB -0.169 29.295 29.460 0.007 0.000 1.145 632 W HN 0.238 nan 8.180 nan 0.000 0.502 633 I N 1.473 122.218 120.570 0.291 0.000 2.127 633 I HA -0.294 3.876 4.170 0.000 0.000 0.241 633 I C 2.860 179.031 176.117 0.090 0.000 1.075 633 I CA 2.738 64.137 61.300 0.165 0.000 1.334 633 I CB -1.635 36.522 38.000 0.263 0.000 1.040 633 I HN 0.238 nan 8.210 nan 0.000 0.405 634 E N 0.452 120.728 120.200 0.126 0.000 2.033 634 E HA -0.324 4.026 4.350 0.000 0.000 0.199 634 E C 1.975 178.592 176.600 0.028 0.000 1.011 634 E CA 2.292 58.759 56.400 0.112 0.000 0.815 634 E CB -1.976 27.761 29.700 0.063 0.000 0.755 634 E HN 0.687 nan 8.360 nan 0.000 0.451 635 D N -0.072 120.290 120.400 -0.064 0.000 2.312 635 D HA -0.063 4.577 4.640 0.000 0.000 0.211 635 D C 1.786 177.942 176.300 -0.239 0.000 0.964 635 D CA 1.108 55.032 54.000 -0.127 0.000 0.877 635 D CB -0.235 40.493 40.800 -0.121 0.000 0.924 635 D HN 0.390 nan 8.370 nan 0.000 0.515 636 N N -0.971 117.500 118.700 -0.381 0.000 2.380 636 N HA 0.088 4.829 4.740 0.000 0.000 0.227 636 N C 0.251 175.501 175.510 -0.433 0.000 1.139 636 N CA 0.135 52.856 53.050 -0.549 0.000 0.843 636 N CB 1.441 39.222 38.487 -1.177 0.000 1.327 636 N HN 0.268 nan 8.380 nan 0.000 0.470 637 V N 3.188 122.878 119.914 -0.374 0.000 2.390 637 V HA 0.191 4.311 4.120 0.000 0.000 0.260 637 V C 0.848 176.675 176.094 -0.445 0.000 1.043 637 V CA -0.383 61.656 62.300 -0.436 0.000 1.047 637 V CB -0.506 30.962 31.823 -0.592 0.000 1.066 637 V HN 0.234 nan 8.190 nan 0.000 0.481 638 K N 5.005 125.222 120.400 -0.305 0.000 2.245 638 K HA 0.199 4.519 4.320 0.000 0.000 0.281 638 K C 0.127 176.598 176.600 -0.215 0.000 1.079 638 K CA 0.073 56.256 56.287 -0.174 0.000 1.000 638 K CB -0.957 31.480 32.500 -0.104 0.000 1.038 638 K HN 0.628 nan 8.250 nan 0.000 0.430 639 F N 2.029 121.964 119.950 -0.026 0.000 2.695 639 F HA 0.041 4.568 4.527 0.000 0.000 0.301 639 F C 1.831 177.624 175.800 -0.011 0.000 1.182 639 F CA 0.755 58.747 58.000 -0.014 0.000 1.412 639 F CB -0.968 38.024 39.000 -0.013 0.000 1.056 639 F HN 0.821 nan 8.300 nan 0.000 0.522 640 T N 0.000 114.610 114.554 0.093 0.000 3.816 640 T HA 0.000 4.350 4.350 0.000 0.000 0.228 640 T CA 0.000 62.138 62.100 0.063 0.000 1.349 640 T CB 0.000 68.887 68.868 0.032 0.000 0.612 640 T HN 0.000 nan 8.240 nan 0.000 0.658