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_C 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 EELRKQFGKG 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 0.000 176.609 176.600 0.014 0.000 0.988 415 K CA 0.000 56.293 56.287 0.011 0.000 0.838 415 K CB 0.000 32.505 32.500 0.008 0.000 1.064 416 L N -0.166 121.068 121.223 0.018 0.000 2.352 416 L HA 0.909 5.248 4.340 -0.001 0.000 0.269 416 L C 0.075 176.957 176.870 0.020 0.000 1.034 416 L CA -0.005 54.850 54.840 0.024 0.000 0.806 416 L CB 2.640 44.718 42.059 0.031 0.000 1.244 416 L HN 0.664 nan 8.230 nan 0.000 0.447 417 T N 4.258 118.826 114.554 0.023 0.000 3.149 417 T HA 0.471 4.820 4.350 -0.001 0.000 0.373 417 T C -2.553 172.159 174.700 0.021 0.000 1.364 417 T CA -0.930 61.180 62.100 0.017 0.000 1.110 417 T CB 0.570 69.445 68.868 0.012 0.000 1.127 417 T HN 0.508 nan 8.240 nan 0.000 0.576 418 P HA 0.503 nan 4.420 nan 0.000 0.276 418 P C -0.474 176.838 177.300 0.020 0.000 1.244 418 P CA -0.598 62.515 63.100 0.022 0.000 0.801 418 P CB 0.624 32.337 31.700 0.021 0.000 1.006 419 A N 1.268 124.102 122.820 0.024 0.000 2.280 419 A HA 0.146 4.465 4.320 -0.001 0.000 0.268 419 A C 1.453 179.059 177.584 0.037 0.000 1.111 419 A CA 0.158 52.214 52.037 0.031 0.000 0.814 419 A CB -0.209 18.818 19.000 0.045 0.000 1.093 419 A HN 0.504 nan 8.150 nan 0.000 0.498 420 Q N 0.660 120.487 119.800 0.045 0.000 1.916 420 Q HA 0.099 4.438 4.340 -0.001 0.000 0.203 420 Q C 1.515 177.540 176.000 0.042 0.000 0.983 420 Q CA 1.916 57.742 55.803 0.038 0.000 0.846 420 Q CB -0.665 28.096 28.738 0.038 0.000 0.909 420 Q HN 1.029 nan 8.270 nan 0.000 0.427 421 S N -0.092 115.642 115.700 0.056 0.000 2.549 421 S HA 0.472 4.941 4.470 -0.001 0.000 0.283 421 S C -0.022 174.608 174.600 0.049 0.000 1.320 421 S CA 0.364 58.594 58.200 0.049 0.000 1.058 421 S CB -0.072 63.161 63.200 0.055 0.000 0.882 421 S HN 0.331 nan 8.310 nan 0.000 0.498 422 K N 2.158 122.579 120.400 0.035 0.000 2.356 422 K HA 0.525 4.844 4.320 -0.001 0.000 0.243 422 K C -0.501 176.116 176.600 0.028 0.000 1.072 422 K CA -0.652 55.653 56.287 0.031 0.000 1.014 422 K CB -0.173 32.340 32.500 0.022 0.000 1.523 422 K HN 0.853 nan 8.250 nan 0.000 0.455 423 N N 2.048 120.770 118.700 0.037 0.000 2.540 423 N HA 0.359 5.098 4.740 -0.001 0.000 0.275 423 N C -2.621 172.911 175.510 0.036 0.000 1.053 423 N CA -2.252 50.817 53.050 0.031 0.000 0.876 423 N CB 2.381 40.886 38.487 0.030 0.000 1.284 423 N HN 0.060 nan 8.380 nan 0.000 0.518 424 P HA 0.167 nan 4.420 nan 0.000 0.252 424 P C 0.292 177.618 177.300 0.042 0.000 1.265 424 P CA 0.354 63.475 63.100 0.035 0.000 0.775 424 P CB 0.355 32.070 31.700 0.025 0.000 1.128 425 A N -0.364 122.475 122.820 0.032 0.000 2.014 425 A HA 0.102 4.422 4.320 -0.001 0.000 0.210 425 A C 1.206 178.799 177.584 0.014 0.000 1.188 425 A CA 0.629 52.681 52.037 0.025 0.000 0.731 425 A CB -0.009 18.998 19.000 0.012 0.000 0.858 425 A HN 0.080 nan 8.150 nan 0.000 0.464 426 K N -0.137 120.277 120.400 0.023 0.000 3.088 426 K HA 0.399 4.718 4.320 -0.001 0.000 0.193 426 K C -1.148 175.534 176.600 0.137 0.000 1.176 426 K CA 0.564 56.871 56.287 0.033 0.000 0.907 426 K CB -0.155 32.321 32.500 -0.039 0.000 1.139 426 K HN 0.430 nan 8.250 nan 0.000 0.597 427 N N 1.871 120.646 118.700 0.125 0.000 2.308 427 N HA 0.410 5.149 4.740 -0.001 0.000 0.283 427 N C -1.419 174.095 175.510 0.008 0.000 1.105 427 N CA -0.730 52.410 53.050 0.150 0.000 0.840 427 N CB 1.562 40.117 38.487 0.115 0.000 1.633 427 N HN 0.408 nan 8.380 nan 0.000 0.476 428 E N 0.309 120.447 120.200 -0.103 0.000 2.227 428 E HA 0.556 4.906 4.350 -0.001 0.000 0.268 428 E C -1.030 175.388 176.600 -0.304 0.000 0.907 428 E CA -0.680 55.550 56.400 -0.284 0.000 0.786 428 E CB 2.889 32.282 29.700 -0.513 0.000 1.191 428 E HN 0.515 nan 8.360 nan 0.000 0.411 429 L N 3.293 124.338 121.223 -0.297 0.000 2.305 429 L HA 0.410 4.750 4.340 -0.001 0.000 0.284 429 L C -1.545 175.203 176.870 -0.204 0.000 1.013 429 L CA -0.784 53.961 54.840 -0.158 0.000 0.819 429 L CB 0.506 42.543 42.059 -0.037 0.000 1.227 429 L HN 0.630 nan 8.230 nan 0.000 0.417 430 Y N 5.275 125.582 120.300 0.011 0.000 2.342 430 Y HA 0.400 4.950 4.550 -0.001 0.000 0.338 430 Y C -0.078 175.846 175.900 0.039 0.000 0.965 430 Y CA -0.462 57.649 58.100 0.018 0.000 1.159 430 Y CB 1.488 39.943 38.460 -0.009 0.000 1.157 430 Y HN 0.394 nan 8.280 nan 0.000 0.486 431 L N 4.859 126.222 121.223 0.233 0.000 2.275 431 L HA 0.680 5.019 4.340 -0.001 0.000 0.288 431 L C -0.533 176.415 176.870 0.130 0.000 1.046 431 L CA -0.742 54.197 54.840 0.164 0.000 0.805 431 L CB 1.064 43.230 42.059 0.177 0.000 1.193 431 L HN 0.314 nan 8.230 nan 0.000 0.426 432 V N 2.239 122.202 119.914 0.082 0.000 3.102 432 V HA 0.189 4.308 4.120 -0.001 0.000 0.312 432 V C 0.588 176.695 176.094 0.022 0.000 1.135 432 V CA -0.531 61.797 62.300 0.046 0.000 1.022 432 V CB 2.320 34.161 31.823 0.029 0.000 1.056 432 V HN 0.820 nan 8.190 nan 0.000 0.436 433 E N 0.372 120.577 120.200 0.008 0.000 2.442 433 E HA 0.370 4.720 4.350 -0.001 0.000 0.195 433 E C 0.512 177.106 176.600 -0.010 0.000 1.030 433 E CA 0.824 57.222 56.400 -0.004 0.000 0.869 433 E CB 0.519 30.217 29.700 -0.004 0.000 0.857 433 E HN 0.912 nan 8.360 nan 0.000 0.505 434 G N -0.721 108.075 108.800 -0.007 0.000 2.322 434 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.295 434 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.295 434 G C -0.605 174.289 174.900 -0.010 0.000 1.369 434 G CA -0.289 44.805 45.100 -0.010 0.000 0.821 434 G HN -0.044 nan 8.290 nan 0.000 0.536 435 D N 0.078 120.472 120.400 -0.010 0.000 2.104 435 D HA -0.142 4.497 4.640 -0.001 0.000 0.194 435 D C 2.933 179.224 176.300 -0.015 0.000 0.994 435 D CA 2.148 56.142 54.000 -0.011 0.000 0.830 435 D CB -0.401 40.394 40.800 -0.010 0.000 0.959 435 D HN 0.618 nan 8.370 nan 0.000 0.452 436 S N 1.139 116.829 115.700 -0.016 0.000 2.359 436 S HA -0.109 4.360 4.470 -0.001 0.000 0.224 436 S C 2.165 176.747 174.600 -0.029 0.000 1.035 436 S CA 2.374 60.561 58.200 -0.021 0.000 1.018 436 S CB -0.431 62.758 63.200 -0.018 0.000 0.876 436 S HN 0.247 nan 8.310 nan 0.000 0.448 437 A N 0.994 123.796 122.820 -0.029 0.000 1.902 437 A HA 0.243 4.562 4.320 -0.001 0.000 0.217 437 A C 2.574 180.133 177.584 -0.042 0.000 1.181 437 A CA 1.860 53.873 52.037 -0.040 0.000 0.623 437 A CB -1.405 17.575 19.000 -0.033 0.000 0.818 437 A HN 0.789 nan 8.150 nan 0.000 0.443 438 G N -0.560 108.224 108.800 -0.027 0.000 2.475 438 G HA2 -0.029 3.930 3.960 -0.001 0.000 0.220 438 G HA3 -0.029 3.930 3.960 -0.001 0.000 0.220 438 G C 1.472 176.355 174.900 -0.029 0.000 1.125 438 G CA 1.364 46.451 45.100 -0.022 0.000 0.755 438 G HN 0.719 nan 8.290 nan 0.000 0.565 439 G N 0.729 109.511 108.800 -0.031 0.000 2.480 439 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.216 439 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.216 439 G C 2.122 176.995 174.900 -0.044 0.000 1.200 439 G CA 1.407 46.487 45.100 -0.033 0.000 0.782 439 G HN 0.408 nan 8.290 nan 0.000 0.554 440 S N 1.088 116.755 115.700 -0.055 0.000 2.383 440 S HA -0.070 4.399 4.470 -0.001 0.000 0.229 440 S C 2.757 177.315 174.600 -0.071 0.000 1.030 440 S CA 1.302 59.462 58.200 -0.067 0.000 1.002 440 S CB -0.437 62.710 63.200 -0.089 0.000 0.829 440 S HN 0.637 nan 8.310 nan 0.000 0.467 441 A N 1.862 124.636 122.820 -0.077 0.000 1.851 441 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 441 A C 2.293 179.836 177.584 -0.068 0.000 1.195 441 A CA 2.550 54.530 52.037 -0.096 0.000 0.622 441 A CB -1.409 17.537 19.000 -0.090 0.000 0.831 441 A HN 0.538 nan 8.150 nan 0.000 0.444 442 K N -0.706 119.667 120.400 -0.045 0.000 2.063 442 K HA -0.225 4.094 4.320 -0.001 0.000 0.208 442 K C 2.052 178.622 176.600 -0.050 0.000 1.048 442 K CA 2.141 58.407 56.287 -0.036 0.000 0.928 442 K CB -0.854 31.631 32.500 -0.025 0.000 0.713 442 K HN 0.757 nan 8.250 nan 0.000 0.442 443 Q N -0.787 118.981 119.800 -0.053 0.000 1.993 443 Q HA 0.015 4.354 4.340 -0.001 0.000 0.202 443 Q C 1.595 177.547 176.000 -0.081 0.000 0.984 443 Q CA 1.179 56.945 55.803 -0.061 0.000 0.837 443 Q CB -0.163 28.544 28.738 -0.052 0.000 0.902 443 Q HN 0.610 nan 8.270 nan 0.000 0.423 444 G N 1.053 109.818 108.800 -0.058 0.000 2.663 444 G HA2 0.341 4.301 3.960 -0.001 0.000 0.320 444 G HA3 0.341 4.301 3.960 -0.001 0.000 0.320 444 G C -0.683 174.216 174.900 -0.001 0.000 0.937 444 G CA -0.323 44.753 45.100 -0.041 0.000 1.332 444 G HN 0.036 nan 8.290 nan 0.000 0.461 445 R N 2.207 122.596 120.500 -0.185 0.000 2.725 445 R HA 0.073 4.412 4.340 -0.001 0.000 0.254 445 R C -2.468 173.656 176.300 -0.293 0.000 1.076 445 R CA -0.721 55.310 56.100 -0.115 0.000 0.940 445 R CB 1.329 31.611 30.300 -0.030 0.000 1.260 445 R HN 0.301 nan 8.270 nan 0.000 0.466 446 D N 4.173 124.436 120.400 -0.228 0.000 2.422 446 D HA 0.100 4.740 4.640 -0.001 0.000 0.227 446 D C 1.038 177.320 176.300 -0.030 0.000 1.190 446 D CA -0.297 53.632 54.000 -0.119 0.000 0.905 446 D CB 0.759 41.677 40.800 0.197 0.000 1.034 446 D HN 0.552 nan 8.370 nan 0.000 0.507 447 R N 1.950 122.431 120.500 -0.032 0.000 2.341 447 R HA -0.116 4.223 4.340 -0.001 0.000 0.213 447 R C 1.904 178.244 176.300 0.066 0.000 1.082 447 R CA 0.921 57.020 56.100 -0.002 0.000 1.017 447 R CB -0.648 29.644 30.300 -0.014 0.000 0.860 447 R HN 0.232 nan 8.270 nan 0.000 0.473 448 K N 2.155 122.652 120.400 0.161 0.000 2.026 448 K HA -0.117 4.203 4.320 -0.001 0.000 0.208 448 K C 1.181 177.975 176.600 0.325 0.000 1.048 448 K CA 1.652 58.081 56.287 0.236 0.000 0.929 448 K CB -0.731 31.928 32.500 0.266 0.000 0.713 448 K HN 0.599 nan 8.250 nan 0.000 0.439 449 F N -0.612 119.363 119.950 0.042 0.000 2.556 449 F HA 0.536 5.063 4.527 -0.001 0.000 0.384 449 F C -0.721 175.113 175.800 0.056 0.000 1.493 449 F CA -1.188 56.833 58.000 0.035 0.000 1.119 449 F CB -0.251 38.764 39.000 0.026 0.000 1.280 449 F HN 0.097 nan 8.300 nan 0.000 0.525 450 Q N 1.894 121.540 119.800 -0.258 0.000 2.275 450 Q HA 0.791 5.130 4.340 -0.001 0.000 0.258 450 Q C -1.193 174.792 176.000 -0.025 0.000 0.960 450 Q CA -0.716 54.960 55.803 -0.212 0.000 0.801 450 Q CB 2.631 31.244 28.738 -0.209 0.000 1.302 450 Q HN 0.568 nan 8.270 nan 0.000 0.433 451 A N 3.174 125.997 122.820 0.005 0.000 2.355 451 A HA 0.894 5.214 4.320 -0.001 0.000 0.324 451 A C -0.968 176.671 177.584 0.093 0.000 1.117 451 A CA -0.510 51.549 52.037 0.037 0.000 0.785 451 A CB 0.942 19.952 19.000 0.018 0.000 1.254 451 A HN 0.708 nan 8.150 nan 0.000 0.453 452 I N 2.057 122.677 120.570 0.083 0.000 2.478 452 I HA 0.340 4.509 4.170 -0.001 0.000 0.287 452 I C -1.058 175.101 176.117 0.071 0.000 1.042 452 I CA -0.256 61.106 61.300 0.104 0.000 1.067 452 I CB 1.876 39.922 38.000 0.077 0.000 1.233 452 I HN 0.513 nan 8.210 nan 0.000 0.431 453 L N 9.010 130.282 121.223 0.082 0.000 2.372 453 L HA 0.654 4.994 4.340 -0.001 0.000 0.273 453 L C -2.774 174.129 176.870 0.054 0.000 0.989 453 L CA -1.636 53.241 54.840 0.062 0.000 0.841 453 L CB 2.290 44.391 42.059 0.071 0.000 1.225 453 L HN 0.253 nan 8.230 nan 0.000 0.414 454 P HA 0.434 nan 4.420 nan 0.000 0.282 454 P C -1.019 176.286 177.300 0.008 0.000 1.249 454 P CA -0.325 62.786 63.100 0.018 0.000 0.806 454 P CB 1.262 32.967 31.700 0.007 0.000 0.984 455 L N 0.830 122.052 121.223 -0.002 0.000 2.333 455 L HA 0.767 5.106 4.340 -0.001 0.000 0.269 455 L C 1.105 177.959 176.870 -0.027 0.000 1.010 455 L CA -1.259 53.568 54.840 -0.022 0.000 0.818 455 L CB 1.387 43.425 42.059 -0.035 0.000 1.306 455 L HN 0.176 nan 8.230 nan 0.000 0.430 456 R N 2.111 122.589 120.500 -0.036 0.000 2.612 456 R HA 0.552 4.891 4.340 -0.001 0.000 0.273 456 R C 0.767 177.043 176.300 -0.041 0.000 1.376 456 R CA 0.285 56.365 56.100 -0.034 0.000 1.171 456 R CB -0.951 29.330 30.300 -0.032 0.000 1.151 456 R HN 1.007 nan 8.270 nan 0.000 0.560 457 G N 1.548 110.327 108.800 -0.036 0.000 2.566 457 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.280 457 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.280 457 G C 0.012 174.874 174.900 -0.062 0.000 1.225 457 G CA 0.291 45.368 45.100 -0.038 0.000 0.966 457 G HN 0.871 nan 8.290 nan 0.000 0.560 458 K N -0.092 120.267 120.400 -0.068 0.000 2.436 458 K HA 0.374 4.694 4.320 -0.001 0.000 0.275 458 K C 0.190 176.711 176.600 -0.133 0.000 0.999 458 K CA -0.079 56.140 56.287 -0.113 0.000 0.980 458 K CB 1.070 33.510 32.500 -0.099 0.000 0.919 458 K HN 0.408 nan 8.250 nan 0.000 0.484 459 V N 4.851 124.656 119.914 -0.181 0.000 2.472 459 V HA 0.182 4.301 4.120 -0.001 0.000 0.290 459 V C 0.330 176.306 176.094 -0.196 0.000 1.037 459 V CA -0.973 61.210 62.300 -0.194 0.000 0.908 459 V CB 1.094 32.780 31.823 -0.229 0.000 0.985 459 V HN 0.567 nan 8.190 nan 0.000 0.454 460 I N 3.939 124.397 120.570 -0.187 0.000 3.089 460 I HA -0.123 4.046 4.170 -0.001 0.000 0.321 460 I C 1.142 177.161 176.117 -0.163 0.000 1.222 460 I CA 0.685 61.889 61.300 -0.160 0.000 1.452 460 I CB -0.186 37.708 38.000 -0.176 0.000 1.321 460 I HN 0.635 nan 8.210 nan 0.000 0.539 461 N N 5.966 124.601 118.700 -0.109 0.000 2.406 461 N HA -0.045 4.694 4.740 -0.001 0.000 0.274 461 N C 1.225 176.692 175.510 -0.072 0.000 1.249 461 N CA 0.409 53.410 53.050 -0.082 0.000 0.951 461 N CB 0.833 39.298 38.487 -0.037 0.000 1.241 461 N HN 0.818 nan 8.380 nan 0.000 0.485 462 T N 0.554 115.052 114.554 -0.094 0.000 3.072 462 T HA 0.013 4.362 4.350 -0.001 0.000 0.266 462 T C 1.286 175.985 174.700 -0.003 0.000 1.127 462 T CA 0.768 62.808 62.100 -0.100 0.000 1.107 462 T CB 0.084 68.846 68.868 -0.177 0.000 0.910 462 T HN 0.400 nan 8.240 nan 0.000 0.513 463 A N -0.081 122.748 122.820 0.016 0.000 2.345 463 A HA 0.502 4.822 4.320 -0.001 0.000 0.225 463 A C 0.751 178.359 177.584 0.039 0.000 1.243 463 A CA -0.367 51.703 52.037 0.055 0.000 0.875 463 A CB -0.005 19.024 19.000 0.048 0.000 0.929 463 A HN 0.502 nan 8.150 nan 0.000 0.502 469 D N 0.667 121.084 120.400 0.027 0.000 2.123 469 D HA -0.100 4.539 4.640 -0.001 0.000 0.196 469 D C 1.804 178.106 176.300 0.003 0.000 0.992 469 D CA 1.810 55.817 54.000 0.011 0.000 0.833 469 D CB -0.591 40.214 40.800 0.008 0.000 0.954 469 D HN 0.498 nan 8.370 nan 0.000 0.455 470 I N -0.007 120.574 120.570 0.019 0.000 2.058 470 I HA -0.195 3.974 4.170 -0.001 0.000 0.235 470 I C 2.858 178.972 176.117 -0.006 0.000 1.053 470 I CA 1.111 62.409 61.300 -0.003 0.000 1.313 470 I CB -0.351 37.684 38.000 0.058 0.000 1.039 470 I HN 0.244 nan 8.210 nan 0.000 0.396 471 L N 0.937 122.189 121.223 0.049 0.000 2.187 471 L HA -0.223 4.117 4.340 -0.001 0.000 0.213 471 L C 2.835 179.715 176.870 0.016 0.000 1.100 471 L CA 1.580 56.450 54.840 0.050 0.000 0.765 471 L CB -1.075 41.035 42.059 0.085 0.000 0.904 471 L HN 0.305 nan 8.230 nan 0.000 0.437 472 K N 0.439 120.844 120.400 0.009 0.000 2.555 472 K HA -0.007 4.312 4.320 -0.001 0.000 0.193 472 K C 0.824 177.412 176.600 -0.020 0.000 1.032 472 K CA 1.069 57.355 56.287 -0.002 0.000 1.004 472 K CB -1.880 30.621 32.500 0.002 0.000 0.804 472 K HN 0.612 nan 8.250 nan 0.000 0.496 473 N N 1.995 120.671 118.700 -0.040 0.000 2.469 473 N HA 0.315 5.055 4.740 -0.001 0.000 0.239 473 N C 0.955 176.424 175.510 -0.068 0.000 1.053 473 N CA 0.144 53.157 53.050 -0.062 0.000 0.937 473 N CB -0.073 38.357 38.487 -0.095 0.000 1.163 473 N HN 0.592 nan 8.380 nan 0.000 0.509 474 E N 0.463 120.635 120.200 -0.048 0.000 2.196 474 E HA -0.359 3.990 4.350 -0.001 0.000 0.222 474 E C 2.305 178.871 176.600 -0.056 0.000 1.072 474 E CA 2.589 58.965 56.400 -0.040 0.000 0.902 474 E CB -0.270 29.411 29.700 -0.031 0.000 0.780 474 E HN 0.834 nan 8.360 nan 0.000 0.467 475 E N 1.226 121.378 120.200 -0.080 0.000 2.058 475 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 475 E C 2.006 178.518 176.600 -0.146 0.000 0.997 475 E CA 1.627 57.967 56.400 -0.100 0.000 0.801 475 E CB -0.697 28.938 29.700 -0.109 0.000 0.746 475 E HN 0.167 nan 8.360 nan 0.000 0.450 476 I N 1.900 122.341 120.570 -0.215 0.000 2.202 476 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 476 I C 2.843 178.883 176.117 -0.129 0.000 1.091 476 I CA 1.643 62.753 61.300 -0.316 0.000 1.368 476 I CB -1.707 36.011 38.000 -0.469 0.000 1.058 476 I HN 0.580 nan 8.210 nan 0.000 0.410 477 N N 0.777 119.438 118.700 -0.064 0.000 2.094 477 N HA -0.265 4.474 4.740 -0.001 0.000 0.191 477 N C 1.904 177.430 175.510 0.026 0.000 1.023 477 N CA 2.768 55.821 53.050 0.005 0.000 0.857 477 N CB -1.327 37.164 38.487 0.007 0.000 1.013 477 N HN 0.630 nan 8.380 nan 0.000 0.426 478 T N -2.449 112.109 114.554 0.007 0.000 2.708 478 T HA -0.138 4.212 4.350 -0.001 0.000 0.266 478 T C 2.128 176.862 174.700 0.057 0.000 1.037 478 T CA 1.770 63.886 62.100 0.026 0.000 1.146 478 T CB -0.400 68.475 68.868 0.012 0.000 0.865 478 T HN 0.489 nan 8.240 nan 0.000 0.435 479 M N 0.619 120.254 119.600 0.058 0.000 2.082 479 M HA -0.022 4.457 4.480 -0.001 0.000 0.258 479 M C 2.309 178.726 176.300 0.195 0.000 1.069 479 M CA 1.899 57.279 55.300 0.133 0.000 1.102 479 M CB -0.488 32.201 32.600 0.149 0.000 1.336 479 M HN 0.337 nan 8.290 nan 0.000 0.404 480 I N -0.970 119.718 120.570 0.197 0.000 2.099 480 I HA -0.329 3.841 4.170 -0.001 0.000 0.239 480 I C 2.954 179.163 176.117 0.153 0.000 1.066 480 I CA 2.251 63.688 61.300 0.228 0.000 1.324 480 I CB -1.716 36.419 38.000 0.225 0.000 1.037 480 I HN 0.449 nan 8.210 nan 0.000 0.401 481 Y N 1.745 122.110 120.300 0.108 0.000 2.097 481 Y HA -0.323 4.226 4.550 -0.001 0.000 0.282 481 Y C 3.017 178.959 175.900 0.070 0.000 1.152 481 Y CA 2.434 60.580 58.100 0.076 0.000 1.136 481 Y CB -1.850 36.643 38.460 0.055 0.000 0.975 481 Y HN 0.459 nan 8.280 nan 0.000 0.498 482 T N -2.330 112.269 114.554 0.075 0.000 3.098 482 T HA -0.009 4.340 4.350 -0.001 0.000 0.266 482 T C 1.530 176.273 174.700 0.072 0.000 1.145 482 T CA 1.451 63.591 62.100 0.066 0.000 1.092 482 T CB -0.553 68.354 68.868 0.066 0.000 0.908 482 T HN 0.641 nan 8.240 nan 0.000 0.526 483 I N -0.088 120.539 120.570 0.094 0.000 3.708 483 I HA 0.381 4.550 4.170 -0.001 0.000 0.302 483 I C 1.841 177.992 176.117 0.057 0.000 1.255 483 I CA 0.645 62.000 61.300 0.093 0.000 1.362 483 I CB 0.202 38.292 38.000 0.150 0.000 1.100 483 I HN 0.624 nan 8.210 nan 0.000 0.434 484 G N 0.762 109.593 108.800 0.050 0.000 2.603 484 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.245 484 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.245 484 G C 0.793 175.684 174.900 -0.015 0.000 1.195 484 G CA -0.031 45.072 45.100 0.006 0.000 0.953 484 G HN 0.763 nan 8.290 nan 0.000 0.566 485 A N -1.290 121.454 122.820 -0.127 0.000 5.017 485 A HA 0.361 4.680 4.320 -0.001 0.000 0.368 485 A C 2.037 179.553 177.584 -0.113 0.000 1.562 485 A CA 3.853 55.710 52.037 -0.301 0.000 0.699 485 A CB -1.644 17.055 19.000 -0.501 0.000 1.542 485 A HN 3.583 nan 8.150 nan 0.000 0.438 486 G N -4.033 104.826 108.800 0.098 0.000 2.423 486 G HA2 0.472 4.431 3.960 -0.001 0.000 0.684 486 G HA3 0.472 4.431 3.960 -0.001 0.000 0.684 486 G C 0.259 175.362 174.900 0.339 0.000 1.309 486 G CA 0.688 45.896 45.100 0.180 0.000 0.950 486 G HN 2.383 nan 8.290 nan 0.000 0.587 491 F N 1.625 121.551 119.950 -0.039 0.000 2.024 491 F HA 0.227 4.753 4.527 -0.001 0.000 0.301 491 F C 1.928 177.710 175.800 -0.029 0.000 1.256 491 F CA 4.237 62.217 58.000 -0.033 0.000 1.205 491 F CB -0.576 38.391 39.000 -0.054 0.000 0.943 491 F HN 1.653 nan 8.300 nan 0.000 0.529 492 S N -0.951 114.621 115.700 -0.212 0.000 3.377 492 S HA -0.110 4.359 4.470 -0.001 0.000 0.846 492 S C -0.363 173.784 174.600 -0.754 0.000 1.142 492 S CA 0.637 58.626 58.200 -0.352 0.000 1.051 492 S CB -1.576 61.502 63.200 -0.202 0.000 0.704 492 S HN 0.553 nan 8.310 nan 0.000 0.286 493 I N 0.600 120.882 120.570 -0.479 0.000 4.237 493 I HA 0.776 4.945 4.170 -0.001 0.000 0.161 493 I C 1.035 176.995 176.117 -0.262 0.000 0.582 493 I CA -0.207 60.807 61.300 -0.476 0.000 2.408 493 I CB -0.080 37.724 38.000 -0.326 0.000 1.214 493 I HN 1.084 nan 8.210 nan 0.000 0.424 497 N N -1.885 116.820 118.700 0.008 0.000 2.028 497 N HA 0.343 5.083 4.740 -0.001 0.000 0.230 497 N C -0.489 175.041 175.510 0.033 0.000 1.354 497 N CA 1.452 54.512 53.050 0.017 0.000 0.855 497 N CB 1.159 39.658 38.487 0.019 0.000 1.111 497 N HN 1.490 nan 8.380 nan 0.000 0.480 498 Y N -0.227 120.104 120.300 0.051 0.000 2.513 498 Y HA 0.491 5.040 4.550 -0.001 0.000 0.340 498 Y C -0.283 175.672 175.900 0.092 0.000 1.055 498 Y CA -0.802 57.325 58.100 0.045 0.000 1.020 498 Y CB 0.809 39.273 38.460 0.007 0.000 1.301 498 Y HN -0.026 nan 8.280 nan 0.000 0.453 499 D N 0.741 121.166 120.400 0.042 0.000 2.325 499 D HA 0.236 4.876 4.640 -0.001 0.000 0.234 499 D C -0.300 175.866 176.300 -0.224 0.000 1.122 499 D CA 0.955 54.941 54.000 -0.024 0.000 0.850 499 D CB -0.291 40.476 40.800 -0.055 0.000 0.921 499 D HN 0.490 nan 8.370 nan 0.000 0.513 500 K N -0.052 120.282 120.400 -0.109 0.000 2.575 500 K HA 0.347 4.666 4.320 -0.001 0.000 0.255 500 K C -1.418 175.125 176.600 -0.094 0.000 0.953 500 K CA -0.440 55.753 56.287 -0.157 0.000 0.840 500 K CB 1.598 33.831 32.500 -0.444 0.000 1.303 500 K HN -0.030 nan 8.250 nan 0.000 0.438 501 I N 5.124 125.704 120.570 0.018 0.000 2.382 501 I HA 0.438 4.607 4.170 -0.001 0.000 0.286 501 I C -0.512 175.638 176.117 0.055 0.000 1.002 501 I CA -0.683 60.609 61.300 -0.013 0.000 1.135 501 I CB 1.154 39.127 38.000 -0.044 0.000 1.288 501 I HN 0.372 nan 8.210 nan 0.000 0.448 502 I N 6.878 127.442 120.570 -0.009 0.000 2.433 502 I HA 0.437 4.606 4.170 -0.001 0.000 0.292 502 I C -0.350 175.888 176.117 0.202 0.000 1.001 502 I CA -0.628 60.726 61.300 0.091 0.000 1.119 502 I CB 2.258 40.231 38.000 -0.045 0.000 1.289 502 I HN 0.416 nan 8.210 nan 0.000 0.438 503 I N 6.612 127.319 120.570 0.228 0.000 2.312 503 I HA 0.340 4.509 4.170 -0.001 0.000 0.290 503 I C -0.278 175.951 176.117 0.187 0.000 1.008 503 I CA -0.152 61.276 61.300 0.213 0.000 1.226 503 I CB 1.168 39.291 38.000 0.206 0.000 1.371 503 I HN 0.524 nan 8.210 nan 0.000 0.468 504 M N 8.045 127.747 119.600 0.171 0.000 2.046 504 M HA 0.391 4.870 4.480 -0.001 0.000 0.309 504 M C -0.779 175.563 176.300 0.069 0.000 0.935 504 M CA -0.249 55.121 55.300 0.116 0.000 0.915 504 M CB 1.048 33.702 32.600 0.090 0.000 1.474 504 M HN 0.600 nan 8.290 nan 0.000 0.415 505 T N 0.017 114.608 114.554 0.061 0.000 2.942 505 T HA 0.529 4.878 4.350 -0.001 0.000 0.289 505 T C -0.450 174.267 174.700 0.028 0.000 1.044 505 T CA -1.042 61.081 62.100 0.040 0.000 1.023 505 T CB 1.123 70.018 68.868 0.044 0.000 1.123 505 T HN 0.506 nan 8.240 nan 0.000 0.512 506 D N 0.593 121.002 120.400 0.014 0.000 2.515 506 D HA 0.263 4.903 4.640 -0.001 0.000 0.230 506 D C 1.149 177.458 176.300 0.016 0.000 1.181 506 D CA 0.505 54.509 54.000 0.007 0.000 0.875 506 D CB 0.272 41.073 40.800 0.002 0.000 1.213 506 D HN 0.787 nan 8.370 nan 0.000 0.478 507 A N 1.809 124.629 122.820 -0.000 0.000 2.238 507 A HA 0.048 4.368 4.320 -0.001 0.000 0.208 507 A C 0.599 178.172 177.584 -0.019 0.000 1.177 507 A CA 0.406 52.442 52.037 -0.003 0.000 0.804 507 A CB -0.458 18.509 19.000 -0.055 0.000 0.823 507 A HN 0.668 nan 8.150 nan 0.000 0.482 508 D N -1.390 118.996 120.400 -0.023 0.000 2.425 508 D HA 0.204 4.843 4.640 -0.001 0.000 0.274 508 D C 1.290 177.601 176.300 0.019 0.000 1.242 508 D CA 0.597 54.584 54.000 -0.021 0.000 1.060 508 D CB -0.222 40.566 40.800 -0.021 0.000 1.112 508 D HN 0.045 nan 8.370 nan 0.000 0.561 509 T N -3.689 110.881 114.554 0.026 0.000 2.942 509 T HA -0.087 4.262 4.350 -0.001 0.000 0.265 509 T C 1.220 175.955 174.700 0.059 0.000 1.062 509 T CA 0.782 62.907 62.100 0.041 0.000 1.139 509 T CB -0.453 68.436 68.868 0.034 0.000 0.883 509 T HN 0.334 nan 8.240 nan 0.000 0.468 510 D N 1.789 122.224 120.400 0.057 0.000 2.182 510 D HA -0.068 4.571 4.640 -0.001 0.000 0.201 510 D C 2.327 178.678 176.300 0.086 0.000 0.986 510 D CA 1.333 55.384 54.000 0.085 0.000 0.847 510 D CB -0.427 40.410 40.800 0.063 0.000 0.942 510 D HN 0.591 nan 8.370 nan 0.000 0.467 511 G N 1.387 110.222 108.800 0.058 0.000 2.446 511 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 511 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 511 G C 1.781 176.722 174.900 0.068 0.000 1.168 511 G CA 1.146 46.277 45.100 0.051 0.000 0.771 511 G HN 0.352 nan 8.290 nan 0.000 0.551 512 A N -0.202 122.666 122.820 0.080 0.000 1.978 512 A HA -0.128 4.191 4.320 -0.001 0.000 0.220 512 A C 2.055 179.715 177.584 0.127 0.000 1.170 512 A CA 1.930 54.020 52.037 0.089 0.000 0.636 512 A CB -0.786 18.261 19.000 0.078 0.000 0.810 512 A HN 0.652 nan 8.150 nan 0.000 0.448 513 H N -0.661 118.415 119.070 0.010 0.000 2.357 513 H HA -0.013 4.543 4.556 -0.001 0.000 0.301 513 H C 1.925 177.248 175.328 -0.009 0.000 1.082 513 H CA 1.313 57.360 56.048 -0.002 0.000 1.342 513 H CB -0.018 29.742 29.762 -0.003 0.000 1.389 513 H HN 0.453 nan 8.280 nan 0.000 0.511 514 I N 0.861 121.411 120.570 -0.033 0.000 2.315 514 I HA -0.262 3.907 4.170 -0.001 0.000 0.248 514 I C 2.388 178.472 176.117 -0.056 0.000 1.117 514 I CA 1.044 62.275 61.300 -0.116 0.000 1.404 514 I CB -0.418 37.541 38.000 -0.068 0.000 1.071 514 I HN 0.457 nan 8.210 nan 0.000 0.419 515 Q N 0.306 120.113 119.800 0.011 0.000 2.030 515 Q HA -0.205 4.134 4.340 -0.001 0.000 0.204 515 Q C 2.213 178.226 176.000 0.021 0.000 0.986 515 Q CA 2.246 58.071 55.803 0.037 0.000 0.843 515 Q CB -0.436 28.340 28.738 0.063 0.000 0.904 515 Q HN 0.446 nan 8.270 nan 0.000 0.420 516 T N 1.656 116.228 114.554 0.030 0.000 2.635 516 T HA -0.175 4.174 4.350 -0.001 0.000 0.267 516 T C 1.903 176.590 174.700 -0.021 0.000 1.040 516 T CA 1.253 63.369 62.100 0.027 0.000 1.156 516 T CB -0.308 68.624 68.868 0.107 0.000 0.863 516 T HN 0.164 nan 8.240 nan 0.000 0.430 517 L N 0.121 121.293 121.223 -0.086 0.000 2.027 517 L HA -0.041 4.298 4.340 -0.001 0.000 0.206 517 L C 2.538 179.330 176.870 -0.132 0.000 1.074 517 L CA 1.109 55.865 54.840 -0.140 0.000 0.745 517 L CB -0.563 41.337 42.059 -0.265 0.000 0.898 517 L HN 0.247 nan 8.230 nan 0.000 0.433 518 L N -0.606 120.533 121.223 -0.140 0.000 2.012 518 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 518 L C 2.550 179.284 176.870 -0.227 0.000 1.073 518 L CA 1.306 56.016 54.840 -0.216 0.000 0.748 518 L CB -0.514 41.458 42.059 -0.146 0.000 0.891 518 L HN 0.246 nan 8.230 nan 0.000 0.431 519 L N -0.486 120.717 121.223 -0.034 0.000 2.012 519 L HA -0.255 4.084 4.340 -0.001 0.000 0.210 519 L C 2.865 179.775 176.870 0.066 0.000 1.073 519 L CA 2.084 56.973 54.840 0.082 0.000 0.748 519 L CB -0.926 41.186 42.059 0.090 0.000 0.891 519 L HN 0.457 nan 8.230 nan 0.000 0.431 520 T N -1.602 112.964 114.554 0.020 0.000 2.881 520 T HA -0.269 4.080 4.350 -0.001 0.000 0.270 520 T C 1.743 176.480 174.700 0.062 0.000 1.068 520 T CA 1.150 63.286 62.100 0.061 0.000 1.131 520 T CB -0.506 68.371 68.868 0.014 0.000 0.871 520 T HN 0.362 nan 8.240 nan 0.000 0.479 521 F N 0.583 120.401 119.950 -0.220 0.000 2.075 521 F HA 0.002 4.528 4.527 -0.001 0.000 0.297 521 F C 1.728 177.409 175.800 -0.199 0.000 1.113 521 F CA 1.314 59.098 58.000 -0.360 0.000 1.218 521 F CB -0.254 38.417 39.000 -0.549 0.000 0.984 521 F HN 0.123 nan 8.300 nan 0.000 0.472 522 F N 0.081 119.820 119.950 -0.352 0.000 2.069 522 F HA -0.203 4.324 4.527 -0.001 0.000 0.298 522 F C 2.367 177.992 175.800 -0.292 0.000 1.113 522 F CA 1.505 59.250 58.000 -0.425 0.000 1.214 522 F CB -1.816 37.091 39.000 -0.155 0.000 0.978 522 F HN 0.147 nan 8.300 nan 0.000 0.474 523 Y N 1.078 121.381 120.300 0.004 0.000 2.114 523 Y HA -0.270 4.279 4.550 -0.001 0.000 0.282 523 Y C 2.582 178.460 175.900 -0.038 0.000 1.165 523 Y CA 1.727 59.809 58.100 -0.030 0.000 1.148 523 Y CB -0.187 38.265 38.460 -0.013 0.000 0.972 523 Y HN -0.191 nan 8.280 nan 0.000 0.504 524 R N -0.541 119.973 120.500 0.023 0.000 2.075 524 R HA -0.159 4.180 4.340 -0.001 0.000 0.230 524 R C 1.986 178.366 176.300 0.135 0.000 1.140 524 R CA 1.997 58.155 56.100 0.097 0.000 0.928 524 R CB -1.431 29.061 30.300 0.321 0.000 0.834 524 R HN 0.402 nan 8.270 nan 0.000 0.429 525 Y N 0.312 120.406 120.300 -0.343 0.000 2.226 525 Y HA 0.174 4.723 4.550 -0.001 0.000 0.275 525 Y C 2.093 177.694 175.900 -0.497 0.000 1.087 525 Y CA 0.355 58.240 58.100 -0.359 0.000 1.086 525 Y CB -1.017 37.249 38.460 -0.323 0.000 1.026 525 Y HN -0.116 nan 8.280 nan 0.000 0.484 526 M N 1.690 121.018 119.600 -0.454 0.000 2.834 526 M HA -0.092 4.387 4.480 -0.001 0.000 0.208 526 M C 1.862 177.651 176.300 -0.852 0.000 1.062 526 M CA 0.577 55.343 55.300 -0.890 0.000 1.049 526 M CB -0.498 31.728 32.600 -0.623 0.000 1.768 526 M HN 0.258 nan 8.290 nan 0.000 0.506 527 R N 1.550 121.702 120.500 -0.579 0.000 2.134 527 R HA -0.198 4.141 4.340 -0.001 0.000 0.248 527 R C -0.981 175.119 176.300 -0.333 0.000 1.143 527 R CA 2.146 57.989 56.100 -0.427 0.000 0.957 527 R CB -1.254 28.791 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 1.527 178.769 177.300 -0.097 0.000 1.153 528 P CA 1.005 64.034 63.100 -0.117 0.000 0.853 528 P CB -0.216 31.526 31.700 0.069 0.000 0.788 529 L N -0.405 120.721 121.223 -0.161 0.000 2.010 529 L HA -0.246 4.093 4.340 -0.001 0.000 0.219 529 L C 2.125 178.927 176.870 -0.114 0.000 1.077 529 L CA 2.175 56.958 54.840 -0.094 0.000 0.773 529 L CB -0.795 41.146 42.059 -0.196 0.000 0.892 529 L HN -0.093 nan 8.230 nan 0.000 0.436 530 V N -0.046 119.775 119.914 -0.155 0.000 2.307 530 V HA -0.247 3.872 4.120 -0.001 0.000 0.245 530 V C 3.003 179.072 176.094 -0.043 0.000 1.045 530 V CA 2.212 64.466 62.300 -0.077 0.000 1.024 530 V CB -1.238 30.578 31.823 -0.012 0.000 0.651 530 V HN 0.663 nan 8.190 nan 0.000 0.449 531 E N 0.309 120.478 120.200 -0.050 0.000 2.118 531 E HA -0.234 4.115 4.350 -0.001 0.000 0.195 531 E C 2.200 178.793 176.600 -0.013 0.000 0.992 531 E CA 1.913 58.298 56.400 -0.025 0.000 0.804 531 E CB -0.896 28.783 29.700 -0.035 0.000 0.741 531 E HN 0.717 nan 8.360 nan 0.000 0.458 532 A N -0.302 122.510 122.820 -0.013 0.000 1.834 532 A HA 0.345 4.664 4.320 -0.001 0.000 0.216 532 A C 2.309 179.938 177.584 0.075 0.000 1.203 532 A CA 2.631 54.680 52.037 0.020 0.000 0.621 532 A CB -0.536 18.440 19.000 -0.041 0.000 0.841 532 A HN 1.710 nan 8.150 nan 0.000 0.446 533 G N -3.655 105.207 108.800 0.102 0.000 2.398 533 G HA2 0.093 4.053 3.960 -0.001 0.000 0.221 533 G HA3 0.093 4.053 3.960 -0.001 0.000 0.221 533 G C -0.131 174.804 174.900 0.058 0.000 1.112 533 G CA 0.414 45.524 45.100 0.016 0.000 0.823 533 G HN 0.541 nan 8.290 nan 0.000 0.487 534 H N -1.004 118.010 119.070 -0.094 0.000 3.058 534 H HA 0.421 4.976 4.556 -0.001 0.000 0.266 534 H C 0.741 176.092 175.328 0.038 0.000 1.135 534 H CA -0.046 56.039 56.048 0.062 0.000 1.174 534 H CB 1.308 31.093 29.762 0.039 0.000 1.581 534 H HN 0.256 nan 8.280 nan 0.000 0.553 535 V N 1.887 121.767 119.914 -0.057 0.000 2.370 535 V HA 0.241 4.360 4.120 -0.001 0.000 0.279 535 V C -0.815 175.197 176.094 -0.138 0.000 1.029 535 V CA -0.448 61.814 62.300 -0.064 0.000 0.870 535 V CB 0.515 32.282 31.823 -0.093 0.000 0.984 535 V HN 0.233 nan 8.190 nan 0.000 0.451 536 Y N 4.317 124.618 120.300 0.002 0.000 2.524 536 Y HA 0.655 5.204 4.550 -0.001 0.000 0.344 536 Y C 0.109 176.045 175.900 0.060 0.000 1.012 536 Y CA -0.861 57.249 58.100 0.018 0.000 1.068 536 Y CB 2.115 40.568 38.460 -0.011 0.000 1.249 536 Y HN 0.399 nan 8.280 nan 0.000 0.468 537 I N 2.250 122.943 120.570 0.205 0.000 2.404 537 I HA 0.626 4.796 4.170 -0.001 0.000 0.293 537 I C -0.466 175.752 176.117 0.168 0.000 0.992 537 I CA -0.885 60.516 61.300 0.168 0.000 1.149 537 I CB 1.667 39.737 38.000 0.117 0.000 1.315 537 I HN 0.663 nan 8.210 nan 0.000 0.446 538 A N 5.719 128.639 122.820 0.167 0.000 2.312 538 A HA 0.872 5.191 4.320 -0.001 0.000 0.326 538 A C -0.262 177.398 177.584 0.127 0.000 1.172 538 A CA -0.448 51.677 52.037 0.148 0.000 0.821 538 A CB 1.213 20.316 19.000 0.172 0.000 1.166 538 A HN 0.757 nan 8.150 nan 0.000 0.493 539 L N 2.138 123.438 121.223 0.127 0.000 2.408 539 L HA 0.713 5.052 4.340 -0.001 0.000 0.257 539 L C -2.831 174.256 176.870 0.361 0.000 1.053 539 L CA -1.777 53.179 54.840 0.194 0.000 0.922 539 L CB 0.320 42.425 42.059 0.078 0.000 1.261 539 L HN 0.641 nan 8.230 nan 0.000 0.458 540 P HA 0.649 nan 4.420 nan 0.000 0.286 540 P C -2.782 174.539 177.300 0.035 0.000 1.261 540 P CA -2.096 61.099 63.100 0.157 0.000 0.821 540 P CB 0.762 32.475 31.700 0.023 0.000 1.013 541 P HA 0.053 nan 4.420 nan 0.000 0.269 541 P C 0.385 177.449 177.300 -0.394 0.000 1.217 541 P CA 0.048 62.647 63.100 -0.834 0.000 0.783 541 P CB 0.641 32.036 31.700 -0.508 0.000 0.898 542 L N 0.467 121.375 121.223 -0.525 0.000 2.515 542 L HA 0.207 4.546 4.340 -0.001 0.000 0.202 542 L C -0.133 176.307 176.870 -0.717 0.000 1.056 542 L CA 0.779 55.322 54.840 -0.495 0.000 0.847 542 L CB 0.234 41.954 42.059 -0.566 0.000 1.131 542 L HN 0.241 nan 8.230 nan 0.000 0.484 543 Y N 0.979 121.067 120.300 -0.354 0.000 2.393 543 Y HA 0.547 5.096 4.550 -0.001 0.000 0.341 543 Y C 0.354 176.032 175.900 -0.371 0.000 0.988 543 Y CA -0.700 57.170 58.100 -0.383 0.000 1.078 543 Y CB 1.224 39.533 38.460 -0.252 0.000 1.203 543 Y HN -0.135 nan 8.280 nan 0.000 0.453 544 K N 1.369 121.595 120.400 -0.289 0.000 2.426 544 K HA 0.943 5.262 4.320 -0.001 0.000 0.254 544 K C -0.998 175.387 176.600 -0.358 0.000 0.936 544 K CA -0.239 55.843 56.287 -0.342 0.000 0.801 544 K CB 1.044 33.379 32.500 -0.275 0.000 1.139 544 K HN 0.883 nan 8.250 nan 0.000 0.424 545 M N 1.134 120.454 119.600 -0.466 0.000 2.383 545 M HA 0.818 5.297 4.480 -0.001 0.000 0.325 545 M C 0.082 175.914 176.300 -0.780 0.000 1.092 545 M CA -0.624 54.274 55.300 -0.669 0.000 0.961 545 M CB 0.748 32.815 32.600 -0.889 0.000 1.672 545 M HN 1.305 nan 8.290 nan 0.000 0.438 546 S N 0.510 115.859 115.700 -0.585 0.000 2.547 546 S HA 0.980 5.449 4.470 -0.001 0.000 0.281 546 S C -0.393 174.263 174.600 0.094 0.000 1.118 546 S CA -0.174 57.947 58.200 -0.131 0.000 0.947 546 S CB 1.082 64.248 63.200 -0.057 0.000 1.053 546 S HN 1.652 nan 8.310 nan 0.000 0.482 552 K N 1.671 122.082 120.400 0.018 0.000 2.234 552 K HA 0.714 5.033 4.320 -0.001 0.000 0.277 552 K C -0.030 176.584 176.600 0.024 0.000 1.038 552 K CA 0.375 56.673 56.287 0.018 0.000 0.888 552 K CB 0.423 32.930 32.500 0.011 0.000 1.091 552 K HN 1.403 nan 8.250 nan 0.000 0.467 553 E N 0.497 120.715 120.200 0.030 0.000 2.317 553 E HA 0.710 5.059 4.350 -0.001 0.000 0.270 553 E C -0.435 176.194 176.600 0.048 0.000 0.885 553 E CA -0.254 56.174 56.400 0.046 0.000 0.760 553 E CB 1.159 30.889 29.700 0.050 0.000 1.227 553 E HN 1.279 nan 8.360 nan 0.000 0.434 554 E N 0.053 120.300 120.200 0.078 0.000 2.199 554 E HA 0.672 5.022 4.350 -0.001 0.000 0.265 554 E C -1.007 175.752 176.600 0.264 0.000 0.882 554 E CA -0.634 55.803 56.400 0.063 0.000 0.759 554 E CB 1.769 31.395 29.700 -0.123 0.000 1.148 554 E HN 0.907 nan 8.360 nan 0.000 0.412 555 V N 0.458 120.503 119.914 0.219 0.000 2.841 555 V HA 0.939 5.058 4.120 -0.001 0.000 0.310 555 V C -0.090 176.086 176.094 0.136 0.000 1.090 555 V CA -0.293 62.119 62.300 0.187 0.000 0.930 555 V CB 1.563 33.373 31.823 -0.022 0.000 1.014 555 V HN 1.276 nan 8.190 nan 0.000 0.425 556 A N 3.377 126.215 122.820 0.029 0.000 2.485 556 A HA 0.963 5.283 4.320 -0.001 0.000 0.292 556 A C -1.937 175.447 177.584 -0.334 0.000 1.147 556 A CA -0.568 51.477 52.037 0.013 0.000 0.750 556 A CB 1.660 20.840 19.000 0.301 0.000 1.331 556 A HN 0.728 nan 8.150 nan 0.000 0.419 557 Y N -0.573 119.789 120.300 0.103 0.000 2.425 557 Y HA 0.630 5.180 4.550 -0.001 0.000 0.344 557 Y C 0.447 176.309 175.900 -0.064 0.000 0.969 557 Y CA -0.261 57.766 58.100 -0.122 0.000 1.052 557 Y CB 2.432 40.731 38.460 -0.268 0.000 1.215 557 Y HN 0.941 nan 8.280 nan 0.000 0.451 558 A N 2.313 125.091 122.820 -0.069 0.000 2.380 558 A HA 0.532 4.851 4.320 -0.001 0.000 0.315 558 A C -0.596 176.959 177.584 -0.048 0.000 1.101 558 A CA -0.660 51.476 52.037 0.164 0.000 0.771 558 A CB 1.068 20.194 19.000 0.210 0.000 1.287 558 A HN 1.051 nan 8.150 nan 0.000 0.436 559 W N 0.256 121.649 121.300 0.154 0.000 2.865 559 W HA 0.324 4.983 4.660 -0.001 0.000 0.300 559 W C 0.641 177.213 176.519 0.088 0.000 1.096 559 W CA 0.908 58.310 57.345 0.095 0.000 1.524 559 W CB 0.722 30.224 29.460 0.071 0.000 0.991 559 W HN 1.095 nan 8.180 nan 0.000 0.571 560 T N -0.958 113.788 114.554 0.319 0.000 2.775 560 T HA 0.184 4.533 4.350 -0.001 0.000 0.320 560 T C 0.533 175.381 174.700 0.247 0.000 1.597 560 T CA -0.409 61.839 62.100 0.248 0.000 1.022 560 T CB 0.893 69.870 68.868 0.181 0.000 1.485 560 T HN -0.294 nan 8.240 nan 0.000 0.494 561 D N 0.991 121.519 120.400 0.213 0.000 2.191 561 D HA -0.184 4.456 4.640 -0.001 0.000 0.190 561 D C 2.247 178.587 176.300 0.067 0.000 1.007 561 D CA 2.276 56.348 54.000 0.120 0.000 0.865 561 D CB -0.903 39.949 40.800 0.086 0.000 0.929 561 D HN 0.822 nan 8.370 nan 0.000 0.447 562 G N 0.807 109.655 108.800 0.080 0.000 2.514 562 G HA2 -0.373 3.587 3.960 -0.001 0.000 0.217 562 G HA3 -0.373 3.587 3.960 -0.001 0.000 0.217 562 G C 1.834 176.777 174.900 0.071 0.000 1.198 562 G CA 2.529 47.667 45.100 0.063 0.000 0.780 562 G HN 0.524 nan 8.290 nan 0.000 0.565 563 E N 0.423 120.694 120.200 0.118 0.000 2.147 563 E HA -0.143 4.206 4.350 -0.001 0.000 0.199 563 E C 2.355 179.011 176.600 0.092 0.000 1.005 563 E CA 1.530 58.017 56.400 0.144 0.000 0.810 563 E CB -0.598 29.254 29.700 0.252 0.000 0.736 563 E HN 0.302 nan 8.360 nan 0.000 0.460 564 L N 0.937 122.181 121.223 0.035 0.000 1.989 564 L HA -0.090 4.250 4.340 -0.001 0.000 0.211 564 L C 2.872 179.710 176.870 -0.054 0.000 1.071 564 L CA 2.922 57.715 54.840 -0.079 0.000 0.749 564 L CB -1.248 40.660 42.059 -0.252 0.000 0.890 564 L HN 0.578 nan 8.230 nan 0.000 0.431 565 E N -0.429 119.753 120.200 -0.030 0.000 2.070 565 E HA -0.293 4.056 4.350 -0.001 0.000 0.197 565 E C 2.102 178.707 176.600 0.010 0.000 1.004 565 E CA 2.276 58.665 56.400 -0.018 0.000 0.805 565 E CB -1.315 28.381 29.700 -0.007 0.000 0.744 565 E HN 0.683 nan 8.360 nan 0.000 0.451 566 E N -0.037 120.181 120.200 0.031 0.000 2.077 566 E HA 0.120 4.469 4.350 -0.001 0.000 0.193 566 E C 2.632 179.279 176.600 0.077 0.000 0.989 566 E CA 2.610 59.040 56.400 0.050 0.000 0.800 566 E CB -1.500 28.235 29.700 0.058 0.000 0.746 566 E HN 1.244 nan 8.360 nan 0.000 0.452 567 L N 0.625 121.901 121.223 0.088 0.000 2.017 567 L HA 0.120 4.459 4.340 -0.001 0.000 0.208 567 L C 3.107 180.078 176.870 0.169 0.000 1.073 567 L CA 3.814 58.743 54.840 0.147 0.000 0.745 567 L CB -2.216 39.891 42.059 0.079 0.000 0.894 567 L HN 0.767 nan 8.230 nan 0.000 0.432 568 R N 0.034 120.561 120.500 0.046 0.000 2.073 568 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 568 R C 2.721 179.068 176.300 0.078 0.000 1.134 568 R CA 3.393 59.510 56.100 0.029 0.000 0.952 568 R CB -1.717 28.559 30.300 -0.039 0.000 0.850 568 R HN 0.916 nan 8.270 nan 0.000 0.433 569 K N -0.348 120.086 120.400 0.057 0.000 2.063 569 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 569 K C 2.733 179.369 176.600 0.060 0.000 1.048 569 K CA 2.525 58.840 56.287 0.047 0.000 0.928 569 K CB -1.523 30.995 32.500 0.030 0.000 0.713 569 K HN 0.873 nan 8.250 nan 0.000 0.442 570 Q N -0.374 119.477 119.800 0.084 0.000 1.975 570 Q HA -0.020 4.319 4.340 -0.001 0.000 0.205 570 Q C 2.153 178.161 176.000 0.014 0.000 0.990 570 Q CA 1.847 57.674 55.803 0.040 0.000 0.845 570 Q CB -0.973 27.794 28.738 0.048 0.000 0.913 570 Q HN 0.736 nan 8.270 nan 0.000 0.420 571 F N 1.115 121.052 119.950 -0.021 0.000 2.529 571 F HA 0.216 4.742 4.527 -0.001 0.000 0.297 571 F C 1.995 177.780 175.800 -0.024 0.000 1.114 571 F CA 0.453 58.438 58.000 -0.026 0.000 1.467 571 F CB -0.875 38.102 39.000 -0.038 0.000 1.096 571 F HN 0.602 nan 8.300 nan 0.000 0.586 572 G N 0.249 109.120 108.800 0.119 0.000 2.514 572 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.799 572 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.799 572 G C 0.795 175.742 174.900 0.079 0.000 1.372 572 G CA 0.469 45.613 45.100 0.073 0.000 0.906 572 G HN 0.635 nan 8.290 nan 0.000 0.525 573 K N -0.693 119.733 120.400 0.045 0.000 2.402 573 K HA 0.532 4.852 4.320 -0.001 0.000 0.265 573 K C 2.319 178.949 176.600 0.050 0.000 0.978 573 K CA 1.420 57.728 56.287 0.035 0.000 0.913 573 K CB -0.920 31.591 32.500 0.020 0.000 0.954 573 K HN 2.706 nan 8.250 nan 0.000 0.511 574 G N -1.668 107.151 108.800 0.031 0.000 2.245 574 G HA2 0.077 4.037 3.960 -0.001 0.000 0.264 574 G HA3 0.077 4.037 3.960 -0.001 0.000 0.264 574 G C 0.761 175.682 174.900 0.035 0.000 0.985 574 G CA 0.951 46.071 45.100 0.032 0.000 0.625 574 G HN 2.189 nan 8.290 nan 0.000 0.536 575 A N 0.181 123.025 122.820 0.039 0.000 2.466 575 A HA 0.613 4.932 4.320 -0.001 0.000 0.238 575 A C 0.815 178.347 177.584 -0.086 0.000 1.074 575 A CA 1.472 53.496 52.037 -0.021 0.000 0.774 575 A CB 0.195 19.141 19.000 -0.091 0.000 1.015 575 A HN 1.574 nan 8.150 nan 0.000 0.498 576 T N 0.334 114.803 114.554 -0.143 0.000 2.824 576 T HA 0.527 4.876 4.350 -0.001 0.000 0.282 576 T C -0.682 173.893 174.700 -0.208 0.000 0.993 576 T CA -0.597 61.421 62.100 -0.135 0.000 0.967 576 T CB 1.222 70.039 68.868 -0.085 0.000 0.960 576 T HN 0.916 nan 8.240 nan 0.000 0.441 577 L N 1.970 123.085 121.223 -0.181 0.000 2.322 577 L HA 0.635 4.974 4.340 -0.001 0.000 0.281 577 L C -0.476 176.309 176.870 -0.141 0.000 1.014 577 L CA -0.577 54.140 54.840 -0.204 0.000 0.815 577 L CB 1.652 43.579 42.059 -0.220 0.000 1.247 577 L HN 0.874 nan 8.230 nan 0.000 0.421 578 Q N 4.241 123.942 119.800 -0.166 0.000 2.337 578 Q HA 0.521 4.860 4.340 -0.001 0.000 0.266 578 Q C -1.284 174.558 176.000 -0.264 0.000 1.023 578 Q CA -0.820 54.875 55.803 -0.179 0.000 0.829 578 Q CB 1.801 30.425 28.738 -0.190 0.000 1.306 578 Q HN 0.750 nan 8.270 nan 0.000 0.449 579 R N 3.327 123.697 120.500 -0.217 0.000 2.476 579 R HA 0.269 4.608 4.340 -0.001 0.000 0.305 579 R C -1.611 174.536 176.300 -0.255 0.000 0.965 579 R CA -0.494 55.437 56.100 -0.282 0.000 0.867 579 R CB 0.812 31.101 30.300 -0.018 0.000 1.176 579 R HN 0.563 nan 8.270 nan 0.000 0.447 580 Y N 3.415 123.616 120.300 -0.165 0.000 2.585 580 Y HA 0.161 4.711 4.550 -0.001 0.000 0.354 580 Y C 1.378 177.204 175.900 -0.123 0.000 1.024 580 Y CA -0.410 57.617 58.100 -0.122 0.000 1.321 580 Y CB 0.855 39.240 38.460 -0.125 0.000 1.151 580 Y HN 0.702 nan 8.280 nan 0.000 0.525 581 K N 2.040 122.480 120.400 0.068 0.000 2.668 581 K HA 0.467 4.786 4.320 -0.001 0.000 0.204 581 K C 0.777 177.388 176.600 0.019 0.000 1.016 581 K CA 0.573 56.870 56.287 0.018 0.000 1.131 581 K CB -0.849 31.662 32.500 0.018 0.000 0.891 581 K HN 1.024 nan 8.250 nan 0.000 0.499 582 G N -1.362 107.455 108.800 0.029 0.000 2.312 582 G HA2 0.144 4.103 3.960 -0.001 0.000 0.347 582 G HA3 0.144 4.103 3.960 -0.001 0.000 0.347 582 G C 0.244 175.129 174.900 -0.024 0.000 1.564 582 G CA -0.377 44.724 45.100 0.002 0.000 0.981 582 G HN 0.162 nan 8.290 nan 0.000 0.678 583 L N 1.107 122.299 121.223 -0.053 0.000 2.083 583 L HA 0.054 4.394 4.340 -0.001 0.000 0.209 583 L C 2.961 179.753 176.870 -0.130 0.000 1.083 583 L CA 2.057 56.832 54.840 -0.109 0.000 0.752 583 L CB -0.190 41.814 42.059 -0.090 0.000 0.899 583 L HN 0.857 nan 8.230 nan 0.000 0.433 584 G N -1.182 107.570 108.800 -0.081 0.000 2.564 584 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.216 584 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.216 584 G C 1.391 176.243 174.900 -0.079 0.000 1.124 584 G CA 0.690 45.747 45.100 -0.071 0.000 0.764 584 G HN 0.477 nan 8.290 nan 0.000 0.550 585 E N -0.516 119.625 120.200 -0.099 0.000 2.415 585 E HA 0.143 4.492 4.350 -0.001 0.000 0.197 585 E C 1.492 177.984 176.600 -0.180 0.000 1.007 585 E CA -0.283 56.079 56.400 -0.063 0.000 0.890 585 E CB 0.014 29.748 29.700 0.056 0.000 0.891 585 E HN 0.588 nan 8.360 nan 0.000 0.496 586 M N -0.159 119.182 119.600 -0.432 0.000 2.369 586 M HA 0.406 4.886 4.480 -0.001 0.000 0.291 586 M C 0.139 176.296 176.300 -0.239 0.000 1.178 586 M CA -0.936 54.040 55.300 -0.541 0.000 0.996 586 M CB 0.618 32.652 32.600 -0.942 0.000 1.472 586 M HN -0.288 nan 8.290 nan 0.000 0.496 587 N N -0.240 118.370 118.700 -0.149 0.000 2.538 587 N HA 0.504 5.244 4.740 -0.001 0.000 0.292 587 N C 0.678 176.155 175.510 -0.056 0.000 1.262 587 N CA -0.012 52.995 53.050 -0.072 0.000 0.976 587 N CB 1.042 39.515 38.487 -0.022 0.000 1.161 587 N HN 0.811 nan 8.380 nan 0.000 0.598 588 A N 0.103 122.906 122.820 -0.028 0.000 1.854 588 A HA -0.090 4.229 4.320 -0.001 0.000 0.214 588 A C 1.912 179.519 177.584 0.039 0.000 1.192 588 A CA 2.416 54.445 52.037 -0.013 0.000 0.611 588 A CB -1.494 17.489 19.000 -0.029 0.000 0.832 588 A HN 0.796 nan 8.150 nan 0.000 0.442 589 D N -0.554 119.873 120.400 0.044 0.000 2.116 589 D HA -0.249 4.390 4.640 -0.001 0.000 0.193 589 D C 2.050 178.428 176.300 0.129 0.000 0.998 589 D CA 1.872 55.931 54.000 0.098 0.000 0.836 589 D CB -0.627 40.219 40.800 0.077 0.000 0.951 589 D HN 0.720 nan 8.370 nan 0.000 0.449 590 Q N -0.685 119.159 119.800 0.074 0.000 2.002 590 Q HA 0.001 4.340 4.340 -0.001 0.000 0.204 590 Q C 2.541 178.535 176.000 -0.009 0.000 0.988 590 Q CA 1.138 56.972 55.803 0.052 0.000 0.843 590 Q CB -0.211 28.547 28.738 0.034 0.000 0.908 590 Q HN 0.545 nan 8.270 nan 0.000 0.420 591 L N 0.285 121.485 121.223 -0.037 0.000 2.043 591 L HA -0.232 4.107 4.340 -0.001 0.000 0.212 591 L C 2.213 179.079 176.870 -0.007 0.000 1.075 591 L CA 1.567 56.366 54.840 -0.068 0.000 0.752 591 L CB -0.452 41.559 42.059 -0.080 0.000 0.891 591 L HN 0.613 nan 8.230 nan 0.000 0.432 592 W N 1.049 122.290 121.300 -0.099 0.000 2.348 592 W HA -0.324 4.336 4.660 -0.001 0.000 0.324 592 W C 2.408 178.901 176.519 -0.042 0.000 1.209 592 W CA 2.548 59.850 57.345 -0.071 0.000 1.275 592 W CB -0.597 28.834 29.460 -0.047 0.000 1.175 592 W HN 0.291 nan 8.180 nan 0.000 0.461 593 E N 0.434 120.643 120.200 0.015 0.000 2.130 593 E HA -0.308 4.041 4.350 -0.001 0.000 0.196 593 E C 1.730 178.244 176.600 -0.143 0.000 0.998 593 E CA 3.190 59.550 56.400 -0.067 0.000 0.806 593 E CB -1.584 28.174 29.700 0.096 0.000 0.738 593 E HN 0.564 nan 8.360 nan 0.000 0.459 594 T N -3.353 111.110 114.554 -0.151 0.000 2.814 594 T HA -0.022 4.327 4.350 -0.001 0.000 0.254 594 T C 2.033 176.649 174.700 -0.140 0.000 1.037 594 T CA 1.973 63.963 62.100 -0.183 0.000 1.143 594 T CB -0.108 68.552 68.868 -0.348 0.000 0.866 594 T HN 0.661 nan 8.240 nan 0.000 0.431 595 T N -1.926 112.530 114.554 -0.163 0.000 3.275 595 T HA 0.514 4.863 4.350 -0.001 0.000 0.298 595 T C 0.972 175.567 174.700 -0.176 0.000 0.988 595 T CA -0.533 61.496 62.100 -0.118 0.000 0.936 595 T CB -0.069 68.770 68.868 -0.047 0.000 1.159 595 T HN 0.314 nan 8.240 nan 0.000 0.519 596 M N 0.326 119.743 119.600 -0.305 0.000 2.274 596 M HA 0.368 4.848 4.480 -0.001 0.000 0.214 596 M C 0.358 176.302 176.300 -0.593 0.000 1.526 596 M CA -0.262 54.842 55.300 -0.327 0.000 1.043 596 M CB 0.232 32.705 32.600 -0.212 0.000 1.505 596 M HN 0.163 nan 8.290 nan 0.000 0.561 597 N N 3.222 121.119 118.700 -1.337 0.000 2.386 597 N HA -0.009 4.730 4.740 -0.001 0.000 0.273 597 N C -2.158 173.034 175.510 -0.529 0.000 1.331 597 N CA -0.656 51.496 53.050 -1.496 0.000 0.891 597 N CB 0.707 38.023 38.487 -1.951 0.000 1.139 597 N HN -0.053 nan 8.380 nan 0.000 0.487 598 P HA -0.138 nan 4.420 nan 0.000 0.219 598 P C 1.057 178.314 177.300 -0.071 0.000 1.146 598 P CA 1.829 64.882 63.100 -0.078 0.000 0.808 598 P CB 0.047 31.774 31.700 0.045 0.000 0.779 599 E N -0.333 119.824 120.200 -0.072 0.000 2.077 599 E HA -0.187 4.162 4.350 -0.001 0.000 0.193 599 E C 1.778 178.346 176.600 -0.054 0.000 0.989 599 E CA 2.174 58.552 56.400 -0.037 0.000 0.800 599 E CB -1.877 27.823 29.700 0.001 0.000 0.746 599 E HN 0.466 nan 8.360 nan 0.000 0.452 600 T N -2.851 111.643 114.554 -0.100 0.000 3.040 600 T HA 0.183 4.532 4.350 -0.001 0.000 0.266 600 T C 1.064 175.707 174.700 -0.095 0.000 1.005 600 T CA 0.164 62.216 62.100 -0.079 0.000 0.906 600 T CB -0.133 68.694 68.868 -0.068 0.000 1.082 600 T HN 0.513 nan 8.240 nan 0.000 0.531 601 R N 0.912 121.331 120.500 -0.135 0.000 2.649 601 R HA 0.552 4.891 4.340 -0.001 0.000 0.270 601 R C -0.822 175.437 176.300 -0.069 0.000 1.105 601 R CA -0.220 55.810 56.100 -0.116 0.000 1.193 601 R CB 0.505 30.716 30.300 -0.148 0.000 1.120 601 R HN 0.081 nan 8.270 nan 0.000 0.561 602 T N 1.884 116.406 114.554 -0.053 0.000 2.921 602 T HA 0.463 4.812 4.350 -0.001 0.000 0.297 602 T C -0.795 173.900 174.700 -0.009 0.000 1.013 602 T CA -0.831 61.243 62.100 -0.042 0.000 0.990 602 T CB 0.905 69.727 68.868 -0.077 0.000 1.023 602 T HN 0.452 nan 8.240 nan 0.000 0.447 603 L N 4.546 125.787 121.223 0.030 0.000 2.313 603 L HA 0.674 5.013 4.340 -0.001 0.000 0.268 603 L C -0.264 176.671 176.870 0.108 0.000 1.010 603 L CA -1.352 53.547 54.840 0.098 0.000 0.814 603 L CB 2.001 44.158 42.059 0.163 0.000 1.304 603 L HN 0.619 nan 8.230 nan 0.000 0.441 604 I N 1.315 121.967 120.570 0.137 0.000 2.441 604 I HA 0.392 4.562 4.170 -0.001 0.000 0.295 604 I C -0.236 175.904 176.117 0.037 0.000 0.994 604 I CA -0.628 60.716 61.300 0.073 0.000 1.144 604 I CB 2.206 40.231 38.000 0.042 0.000 1.314 604 I HN 0.506 nan 8.210 nan 0.000 0.445 605 R N 5.095 125.542 120.500 -0.088 0.000 2.387 605 R HA 0.601 4.941 4.340 -0.001 0.000 0.314 605 R C -1.564 174.603 176.300 -0.221 0.000 0.958 605 R CA -0.507 55.384 56.100 -0.348 0.000 0.846 605 R CB 1.611 31.710 30.300 -0.334 0.000 1.147 605 R HN 0.411 nan 8.270 nan 0.000 0.447 606 V N 4.527 124.297 119.914 -0.239 0.000 2.350 606 V HA 0.399 4.518 4.120 -0.001 0.000 0.276 606 V C -0.175 175.860 176.094 -0.098 0.000 1.028 606 V CA -0.484 61.750 62.300 -0.110 0.000 0.860 606 V CB 1.277 33.073 31.823 -0.046 0.000 0.990 606 V HN 0.954 nan 8.190 nan 0.000 0.453 607 T N 3.327 117.845 114.554 -0.060 0.000 2.916 607 T HA 0.772 5.121 4.350 -0.001 0.000 0.292 607 T C -0.768 173.928 174.700 -0.007 0.000 1.055 607 T CA -0.661 61.417 62.100 -0.036 0.000 1.009 607 T CB 2.444 71.289 68.868 -0.039 0.000 1.118 607 T HN 0.381 nan 8.240 nan 0.000 0.497 608 I N 0.634 121.212 120.570 0.014 0.000 2.406 608 I HA 0.662 4.831 4.170 -0.001 0.000 0.290 608 I C 0.541 176.671 176.117 0.023 0.000 0.999 608 I CA -0.576 60.742 61.300 0.030 0.000 1.124 608 I CB 1.084 39.136 38.000 0.085 0.000 1.289 608 I HN 0.983 nan 8.210 nan 0.000 0.441 609 E N 4.093 124.302 120.200 0.015 0.000 2.526 609 E HA 0.284 4.633 4.350 -0.001 0.000 0.208 609 E C -0.170 176.439 176.600 0.015 0.000 0.997 609 E CA 0.231 56.638 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 0.749 nan 8.360 nan 0.000 0.483 610 D N -2.280 118.132 120.400 0.020 0.000 2.727 610 D HA 0.648 5.288 4.640 -0.001 0.000 0.264 610 D C 0.494 176.823 176.300 0.049 0.000 1.101 610 D CA -0.571 53.444 54.000 0.026 0.000 1.122 610 D CB 1.870 42.680 40.800 0.018 0.000 1.390 610 D HN 0.064 nan 8.370 nan 0.000 0.606 611 L N 0.089 121.347 121.223 0.057 0.000 2.663 611 L HA 0.395 4.735 4.340 -0.001 0.000 0.218 611 L C 1.855 178.776 176.870 0.085 0.000 1.043 611 L CA 0.635 55.538 54.840 0.105 0.000 0.876 611 L CB -0.176 41.935 42.059 0.087 0.000 1.263 611 L HN 0.481 nan 8.230 nan 0.000 0.486 612 A N 0.514 123.363 122.820 0.049 0.000 1.865 612 A HA -0.267 4.053 4.320 -0.001 0.000 0.217 612 A C 2.533 180.126 177.584 0.015 0.000 1.191 612 A CA 2.755 54.812 52.037 0.033 0.000 0.623 612 A CB -0.988 18.026 19.000 0.024 0.000 0.826 612 A HN 0.371 nan 8.150 nan 0.000 0.444 613 R N -0.811 119.693 120.500 0.006 0.000 2.083 613 R HA 0.069 4.409 4.340 -0.001 0.000 0.237 613 R C 2.613 178.879 176.300 -0.056 0.000 1.137 613 R CA 2.489 58.581 56.100 -0.013 0.000 0.951 613 R CB -1.789 28.508 30.300 -0.004 0.000 0.851 613 R HN 1.021 nan 8.270 nan 0.000 0.434 614 A N 0.928 123.703 122.820 -0.074 0.000 1.859 614 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 614 A C 2.271 179.683 177.584 -0.287 0.000 1.198 614 A CA 2.150 54.054 52.037 -0.221 0.000 0.629 614 A CB -0.714 18.156 19.000 -0.217 0.000 0.830 614 A HN 0.652 nan 8.150 nan 0.000 0.446 615 E N -0.359 119.776 120.200 -0.108 0.000 2.070 615 E HA -0.231 4.118 4.350 -0.001 0.000 0.197 615 E C 2.410 178.972 176.600 -0.064 0.000 1.004 615 E CA 2.827 59.214 56.400 -0.022 0.000 0.805 615 E CB -0.453 29.306 29.700 0.099 0.000 0.744 615 E HN 0.508 nan 8.360 nan 0.000 0.451 616 R N 0.830 121.300 120.500 -0.049 0.000 2.094 616 R HA -0.150 4.189 4.340 -0.001 0.000 0.239 616 R C 2.432 178.676 176.300 -0.093 0.000 1.137 616 R CA 2.280 58.353 56.100 -0.045 0.000 0.943 616 R CB -1.407 28.882 30.300 -0.018 0.000 0.850 616 R HN 0.365 nan 8.270 nan 0.000 0.433 617 R N -0.168 120.254 120.500 -0.131 0.000 2.070 617 R HA -0.076 4.264 4.340 -0.001 0.000 0.233 617 R C 2.412 178.562 176.300 -0.250 0.000 1.137 617 R CA 1.910 57.889 56.100 -0.201 0.000 0.945 617 R CB -0.607 29.578 30.300 -0.191 0.000 0.845 617 R HN 0.294 nan 8.270 nan 0.000 0.430 618 V N 2.014 121.779 119.914 -0.249 0.000 2.332 618 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 618 V C 1.792 177.797 176.094 -0.148 0.000 1.055 618 V CA 2.146 64.311 62.300 -0.225 0.000 1.038 618 V CB -0.774 30.879 31.823 -0.283 0.000 0.651 618 V HN 0.444 nan 8.190 nan 0.000 0.450 619 N N 0.439 119.074 118.700 -0.108 0.000 2.223 619 N HA -0.123 4.616 4.740 -0.001 0.000 0.185 619 N C 1.692 177.152 175.510 -0.084 0.000 1.016 619 N CA 1.601 54.613 53.050 -0.063 0.000 0.863 619 N CB -0.629 37.842 38.487 -0.025 0.000 0.983 619 N HN 0.485 nan 8.380 nan 0.000 0.429 620 V N 1.558 121.391 119.914 -0.135 0.000 2.231 620 V HA -0.157 3.962 4.120 -0.001 0.000 0.240 620 V C 2.425 178.402 176.094 -0.195 0.000 1.039 620 V CA 1.241 63.448 62.300 -0.156 0.000 0.998 620 V CB -1.030 30.655 31.823 -0.230 0.000 0.639 620 V HN 0.110 nan 8.190 nan 0.000 0.451 621 L N -0.452 120.579 121.223 -0.319 0.000 1.943 621 L HA -0.188 4.151 4.340 -0.001 0.000 0.215 621 L C 2.633 179.411 176.870 -0.152 0.000 1.074 621 L CA 1.652 56.306 54.840 -0.309 0.000 0.759 621 L CB -0.822 40.995 42.059 -0.404 0.000 0.888 621 L HN 0.280 nan 8.230 nan 0.000 0.433 622 M N 0.312 119.838 119.600 -0.123 0.000 2.557 622 M HA 0.093 4.573 4.480 -0.001 0.000 0.259 622 M C 1.469 177.748 176.300 -0.034 0.000 1.086 622 M CA 0.421 55.688 55.300 -0.055 0.000 1.096 622 M CB -1.920 30.652 32.600 -0.047 0.000 1.424 622 M HN 0.269 nan 8.290 nan 0.000 0.488 623 G N 0.733 109.505 108.800 -0.047 0.000 2.413 623 G HA2 0.148 4.107 3.960 -0.001 0.000 0.300 623 G HA3 0.148 4.107 3.960 -0.001 0.000 0.300 623 G C 0.509 175.405 174.900 -0.008 0.000 1.370 623 G CA 0.582 45.669 45.100 -0.022 0.000 1.110 623 G HN 0.469 nan 8.290 nan 0.000 0.596 624 D N -2.457 117.943 120.400 0.000 0.000 2.500 624 D HA 0.460 5.100 4.640 -0.001 0.000 0.217 624 D C 1.893 178.198 176.300 0.008 0.000 1.159 624 D CA 1.232 55.236 54.000 0.007 0.000 0.828 624 D CB -0.236 40.572 40.800 0.012 0.000 1.039 624 D HN 0.710 nan 8.370 nan 0.000 0.512 625 K N -0.312 120.091 120.400 0.006 0.000 2.211 625 K HA 0.578 4.897 4.320 -0.001 0.000 0.201 625 K C 2.130 178.739 176.600 0.015 0.000 1.052 625 K CA 1.181 57.475 56.287 0.011 0.000 0.973 625 K CB -0.373 32.133 32.500 0.011 0.000 0.766 625 K HN 0.842 nan 8.250 nan 0.000 0.466 626 V N -1.087 118.836 119.914 0.015 0.000 0.481 626 V HA -0.492 3.627 4.120 -0.001 0.000 0.092 626 V C 2.423 178.538 176.094 0.035 0.000 2.400 626 V CA 3.982 66.296 62.300 0.024 0.000 3.646 626 V CB -2.005 29.831 31.823 0.022 0.000 0.927 626 V HN 0.807 nan 8.190 nan 0.000 0.973 627 E N 0.155 120.374 120.200 0.031 0.000 2.136 627 E HA -0.313 4.036 4.350 -0.001 0.000 0.208 627 E C 0.181 176.812 176.600 0.051 0.000 1.035 627 E CA 2.625 59.047 56.400 0.036 0.000 0.838 627 E CB -2.238 27.479 29.700 0.029 0.000 0.748 627 E HN 0.768 nan 8.360 nan 0.000 0.459 628 P HA 0.067 nan 4.420 nan 0.000 0.217 628 P C 1.592 178.964 177.300 0.121 0.000 1.153 628 P CA 1.086 64.235 63.100 0.080 0.000 0.843 628 P CB -0.044 31.691 31.700 0.059 0.000 0.794 629 R N 0.755 121.305 120.500 0.083 0.000 2.133 629 R HA -0.259 4.080 4.340 -0.001 0.000 0.245 629 R C 2.494 178.905 176.300 0.186 0.000 1.137 629 R CA 2.240 58.401 56.100 0.103 0.000 0.947 629 R CB -0.483 29.840 30.300 0.038 0.000 0.865 629 R HN -0.002 nan 8.270 nan 0.000 0.437 630 R N 0.410 120.988 120.500 0.130 0.000 2.094 630 R HA -0.209 4.131 4.340 -0.001 0.000 0.239 630 R C 2.414 178.805 176.300 0.151 0.000 1.137 630 R CA 2.750 58.928 56.100 0.130 0.000 0.943 630 R CB -0.574 29.775 30.300 0.083 0.000 0.850 630 R HN 0.259 nan 8.270 nan 0.000 0.433 631 K N 0.375 120.856 120.400 0.136 0.000 2.152 631 K HA -0.203 4.117 4.320 -0.001 0.000 0.206 631 K C 1.608 178.293 176.600 0.141 0.000 1.048 631 K CA 1.625 57.981 56.287 0.115 0.000 0.933 631 K CB -1.521 31.034 32.500 0.091 0.000 0.721 631 K HN 0.656 nan 8.250 nan 0.000 0.447 632 W N 0.334 121.649 121.300 0.025 0.000 2.355 632 W HA -0.116 4.543 4.660 -0.001 0.000 0.309 632 W C 1.698 178.234 176.519 0.028 0.000 1.206 632 W CA 1.599 58.955 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 0.237 nan 8.180 nan 0.000 0.502 633 I N 1.495 122.239 120.570 0.289 0.000 2.127 633 I HA -0.296 3.873 4.170 -0.001 0.000 0.241 633 I C 2.854 179.022 176.117 0.086 0.000 1.075 633 I CA 2.739 64.134 61.300 0.159 0.000 1.334 633 I CB -1.636 36.522 38.000 0.263 0.000 1.040 633 I HN 0.241 nan 8.210 nan 0.000 0.405 634 E N 0.436 120.711 120.200 0.125 0.000 2.049 634 E HA -0.313 4.036 4.350 -0.001 0.000 0.198 634 E C 1.970 178.587 176.600 0.030 0.000 1.007 634 E CA 2.232 58.700 56.400 0.115 0.000 0.809 634 E CB -1.957 27.782 29.700 0.064 0.000 0.749 634 E HN 0.688 nan 8.360 nan 0.000 0.450 635 D N -0.103 120.259 120.400 -0.064 0.000 2.317 635 D HA -0.057 4.582 4.640 -0.001 0.000 0.211 635 D C 1.777 177.932 176.300 -0.241 0.000 0.966 635 D CA 1.077 55.001 54.000 -0.127 0.000 0.876 635 D CB -0.224 40.505 40.800 -0.119 0.000 0.927 635 D HN 0.384 nan 8.370 nan 0.000 0.519 636 N N -1.004 117.465 118.700 -0.385 0.000 2.325 636 N HA 0.097 4.836 4.740 -0.001 0.000 0.220 636 N C 0.167 175.410 175.510 -0.444 0.000 1.176 636 N CA 0.123 52.840 53.050 -0.554 0.000 0.861 636 N CB 1.520 39.298 38.487 -1.181 0.000 1.230 636 N HN 0.268 nan 8.380 nan 0.000 0.479 637 V N 3.011 122.693 119.914 -0.387 0.000 2.397 637 V HA 0.239 4.359 4.120 -0.001 0.000 0.262 637 V C 0.792 176.610 176.094 -0.459 0.000 1.047 637 V CA -0.427 61.600 62.300 -0.455 0.000 1.003 637 V CB -0.140 31.303 31.823 -0.633 0.000 1.037 637 V HN 0.229 nan 8.190 nan 0.000 0.480 638 K N 5.002 125.206 120.400 -0.327 0.000 2.228 638 K HA 0.278 4.597 4.320 -0.001 0.000 0.284 638 K C 0.074 176.543 176.600 -0.218 0.000 1.088 638 K CA -0.079 56.098 56.287 -0.182 0.000 0.941 638 K CB -0.806 31.629 32.500 -0.109 0.000 1.158 638 K HN 0.626 nan 8.250 nan 0.000 0.438 639 F N 2.002 121.936 119.950 -0.027 0.000 2.695 639 F HA 0.040 4.567 4.527 -0.001 0.000 0.301 639 F C 1.818 177.611 175.800 -0.012 0.000 1.182 639 F CA 0.762 58.753 58.000 -0.014 0.000 1.412 639 F CB -0.933 38.059 39.000 -0.014 0.000 1.056 639 F HN 0.818 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 4.349 4.350 -0.001 0.000 0.228 640 T CA 0.000 62.137 62.100 0.062 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