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 3bpz_1_C DATA FIRST_RESID 443 DATA SEQUENCE DSSRRQYQEK YKQVEQYMSF HKLPADFRQK IHDYYEHRYQ GKMFDEDSIL DATA SEQUENCE GELNGPLREK IVNFNCRKLV ASMPLFANAD PNFVTAMLTK LKFEVFQPGD DATA SEQUENCE YIIREGTIGK KMYFIQHGVV SVLTKXNKEM KLSDGSYFGE ICLLTRGRRT DATA SEQUENCE ASVRADTYCR LYSLSVDNFN EVLEEYPMMR RAFETVAIDR LDRI 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 443 D HA 0.000 nan 4.640 nan 0.000 0.175 443 D C 0.000 176.299 176.300 -0.002 0.000 2.045 443 D CA 0.000 54.004 54.000 0.007 0.000 0.868 443 D CB 0.000 40.810 40.800 0.016 0.000 0.688 444 S N -0.628 115.075 115.700 0.005 0.000 2.387 444 S HA -0.226 4.244 4.470 -0.001 0.000 0.230 444 S C 2.362 176.938 174.600 -0.039 0.000 1.035 444 S CA 2.656 60.853 58.200 -0.004 0.000 1.014 444 S CB -0.672 62.535 63.200 0.012 0.000 0.836 444 S HN 1.620 nan 8.310 nan 0.000 0.466 445 S N 2.265 117.923 115.700 -0.070 0.000 2.402 445 S HA -0.005 4.465 4.470 -0.001 0.000 0.229 445 S C 2.204 176.686 174.600 -0.196 0.000 1.021 445 S CA 0.889 58.946 58.200 -0.238 0.000 0.974 445 S CB -0.943 61.989 63.200 -0.447 0.000 0.800 445 S HN 0.834 nan 8.310 nan 0.000 0.484 446 R N 1.381 121.820 120.500 -0.102 0.000 2.075 446 R HA 0.168 4.508 4.340 -0.001 0.000 0.232 446 R C 2.769 179.079 176.300 0.016 0.000 1.126 446 R CA 1.952 58.020 56.100 -0.053 0.000 0.963 446 R CB -2.045 28.226 30.300 -0.048 0.000 0.858 446 R HN 0.754 nan 8.270 nan 0.000 0.435 447 R N -0.161 120.338 120.500 -0.001 0.000 2.096 447 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 447 R C 2.791 179.096 176.300 0.008 0.000 1.127 447 R CA 2.486 58.593 56.100 0.012 0.000 0.968 447 R CB -1.808 28.492 30.300 -0.000 0.000 0.861 447 R HN 0.836 nan 8.270 nan 0.000 0.440 448 Q N -0.518 119.270 119.800 -0.020 0.000 2.050 448 Q HA -0.174 4.166 4.340 -0.001 0.000 0.202 448 Q C 2.146 178.132 176.000 -0.024 0.000 0.980 448 Q CA 1.894 57.672 55.803 -0.042 0.000 0.840 448 Q CB -1.136 27.551 28.738 -0.086 0.000 0.898 448 Q HN 0.910 nan 8.270 nan 0.000 0.424 449 Y N 0.989 121.215 120.300 -0.123 0.000 2.097 449 Y HA -0.191 4.359 4.550 0.000 0.000 0.282 449 Y C 2.930 178.817 175.900 -0.021 0.000 1.152 449 Y CA 3.679 61.728 58.100 -0.085 0.000 1.136 449 Y CB -0.596 37.812 38.460 -0.087 0.000 0.975 449 Y HN 0.475 nan 8.280 nan 0.000 0.498 450 Q N 0.293 120.212 119.800 0.199 0.000 2.084 450 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 450 Q C 2.105 178.113 176.000 0.013 0.000 0.978 450 Q CA 2.718 58.603 55.803 0.136 0.000 0.844 450 Q CB -1.728 27.091 28.738 0.135 0.000 0.898 450 Q HN 0.754 nan 8.270 nan 0.000 0.426 451 E N 0.447 120.638 120.200 -0.015 0.000 2.072 451 E HA -0.072 4.278 4.350 -0.001 0.000 0.191 451 E C 2.367 178.905 176.600 -0.104 0.000 0.985 451 E CA 2.459 58.830 56.400 -0.048 0.000 0.801 451 E CB -1.162 28.516 29.700 -0.037 0.000 0.750 451 E HN 0.906 nan 8.360 nan 0.000 0.452 452 K N -0.393 119.925 120.400 -0.137 0.000 2.057 452 K HA -0.065 4.255 4.320 -0.001 0.000 0.207 452 K C 2.130 178.552 176.600 -0.296 0.000 1.049 452 K CA 1.503 57.677 56.287 -0.188 0.000 0.931 452 K CB -1.074 31.317 32.500 -0.182 0.000 0.714 452 K HN 0.593 nan 8.250 nan 0.000 0.440 453 Y N 1.793 121.807 120.300 -0.477 0.000 2.242 453 Y HA -0.116 4.434 4.550 -0.000 0.000 0.291 453 Y C 2.918 178.639 175.900 -0.300 0.000 1.137 453 Y CA 2.751 60.511 58.100 -0.565 0.000 1.181 453 Y CB -0.475 37.564 38.460 -0.701 0.000 0.989 453 Y HN 0.354 nan 8.280 nan 0.000 0.527 454 K N 0.048 120.283 120.400 -0.274 0.000 2.063 454 K HA -0.221 4.099 4.320 -0.001 0.000 0.208 454 K C 2.124 178.581 176.600 -0.240 0.000 1.048 454 K CA 2.351 58.508 56.287 -0.216 0.000 0.928 454 K CB -1.803 30.646 32.500 -0.086 0.000 0.713 454 K HN 0.609 nan 8.250 nan 0.000 0.442 455 Q N 0.309 119.980 119.800 -0.215 0.000 2.096 455 Q HA -0.051 4.289 4.340 -0.001 0.000 0.204 455 Q C 2.595 178.490 176.000 -0.174 0.000 0.982 455 Q CA 2.049 57.757 55.803 -0.159 0.000 0.850 455 Q CB -1.112 27.547 28.738 -0.132 0.000 0.901 455 Q HN 0.522 nan 8.270 nan 0.000 0.422 456 V N 1.232 120.940 119.914 -0.343 0.000 2.343 456 V HA -0.322 3.798 4.120 -0.001 0.000 0.247 456 V C 2.358 178.293 176.094 -0.265 0.000 1.051 456 V CA 2.238 64.334 62.300 -0.341 0.000 1.036 456 V CB -0.741 30.697 31.823 -0.641 0.000 0.654 456 V HN 0.741 nan 8.190 nan 0.000 0.451 457 E N -0.179 119.734 120.200 -0.478 0.000 2.085 457 E HA -0.301 4.048 4.350 -0.001 0.000 0.194 457 E C 2.342 178.908 176.600 -0.057 0.000 0.994 457 E CA 1.616 57.864 56.400 -0.254 0.000 0.801 457 E CB -0.179 29.369 29.700 -0.255 0.000 0.743 457 E HN 0.679 nan 8.360 nan 0.000 0.453 458 Q N -0.426 119.344 119.800 -0.051 0.000 2.119 458 Q HA -0.188 4.152 4.340 -0.001 0.000 0.201 458 Q C 1.912 177.972 176.000 0.099 0.000 0.972 458 Q CA 1.350 57.163 55.803 0.016 0.000 0.847 458 Q CB -0.220 28.509 28.738 -0.015 0.000 0.903 458 Q HN 0.368 nan 8.270 nan 0.000 0.433 459 Y N 0.879 121.183 120.300 0.006 0.000 2.145 459 Y HA -0.245 4.305 4.550 -0.001 0.000 0.286 459 Y C 1.998 178.048 175.900 0.251 0.000 1.145 459 Y CA 1.685 59.861 58.100 0.128 0.000 1.148 459 Y CB -0.015 38.506 38.460 0.102 0.000 0.981 459 Y HN 0.037 nan 8.280 nan 0.000 0.507 460 M N -1.169 118.603 119.600 0.285 0.000 2.159 460 M HA -0.220 4.260 4.480 -0.001 0.000 0.263 460 M C 2.561 178.935 176.300 0.123 0.000 1.063 460 M CA 1.786 57.220 55.300 0.224 0.000 1.110 460 M CB -0.546 32.194 32.600 0.233 0.000 1.374 460 M HN 0.297 nan 8.290 nan 0.000 0.411 461 S N 0.404 116.159 115.700 0.091 0.000 2.356 461 S HA -0.160 4.310 4.470 -0.001 0.000 0.223 461 S C 1.743 176.354 174.600 0.018 0.000 1.032 461 S CA 1.178 59.410 58.200 0.053 0.000 1.005 461 S CB -0.354 62.875 63.200 0.048 0.000 0.867 461 S HN 0.462 nan 8.310 nan 0.000 0.449 462 F N 2.172 122.029 119.950 -0.155 0.000 2.126 462 F HA -0.128 4.399 4.527 -0.001 0.000 0.299 462 F C 2.220 177.785 175.800 -0.391 0.000 1.096 462 F CA 2.070 59.895 58.000 -0.292 0.000 1.255 462 F CB -0.364 38.397 39.000 -0.399 0.000 0.997 462 F HN 0.384 nan 8.300 nan 0.000 0.479 463 H N 0.466 119.442 119.070 -0.156 0.000 2.539 463 H HA 0.168 4.723 4.556 -0.001 0.000 0.267 463 H C 1.431 176.662 175.328 -0.162 0.000 0.982 463 H CA 0.905 56.813 56.048 -0.233 0.000 1.146 463 H CB -0.574 29.025 29.762 -0.272 0.000 1.382 463 H HN 0.212 nan 8.280 nan 0.000 0.577 464 K N 0.795 121.165 120.400 -0.049 0.000 3.071 464 K HA -0.177 4.143 4.320 -0.001 0.000 0.265 464 K C 0.241 176.851 176.600 0.017 0.000 1.060 464 K CA 0.924 57.191 56.287 -0.032 0.000 0.767 464 K CB -2.946 29.509 32.500 -0.076 0.000 1.241 464 K HN 0.371 nan 8.250 nan 0.000 0.486 465 L N -0.464 120.802 121.223 0.071 0.000 2.426 465 L HA 0.320 4.660 4.340 -0.001 0.000 0.271 465 L C -1.592 175.353 176.870 0.124 0.000 1.169 465 L CA -2.064 52.839 54.840 0.106 0.000 0.836 465 L CB 0.612 42.813 42.059 0.237 0.000 1.112 465 L HN 0.165 nan 8.230 nan 0.000 0.465 466 P HA 0.001 nan 4.420 nan 0.000 0.267 466 P C 0.221 177.615 177.300 0.157 0.000 1.200 466 P CA -0.055 63.112 63.100 0.113 0.000 0.772 466 P CB 0.777 32.536 31.700 0.098 0.000 0.855 467 A N 3.319 126.205 122.820 0.110 0.000 1.917 467 A HA -0.265 4.055 4.320 -0.001 0.000 0.219 467 A C 1.770 179.423 177.584 0.116 0.000 1.182 467 A CA 2.361 54.458 52.037 0.101 0.000 0.633 467 A CB -1.417 17.623 19.000 0.067 0.000 0.819 467 A HN 0.685 nan 8.150 nan 0.000 0.448 468 D N -1.257 119.217 120.400 0.123 0.000 2.144 468 D HA -0.195 4.445 4.640 -0.001 0.000 0.199 468 D C 1.741 178.140 176.300 0.166 0.000 0.984 468 D CA 1.320 55.395 54.000 0.124 0.000 0.834 468 D CB -0.835 40.030 40.800 0.109 0.000 0.955 468 D HN 0.484 nan 8.370 nan 0.000 0.465 469 F N 1.432 121.427 119.950 0.075 0.000 2.186 469 F HA 0.002 4.529 4.527 -0.000 0.000 0.299 469 F C 2.474 178.353 175.800 0.133 0.000 1.090 469 F CA 1.132 59.187 58.000 0.092 0.000 1.307 469 F CB 0.079 39.125 39.000 0.077 0.000 1.019 469 F HN -0.222 nan 8.300 nan 0.000 0.489 470 R N -0.240 120.359 120.500 0.165 0.000 2.091 470 R HA -0.237 4.103 4.340 -0.001 0.000 0.238 470 R C 2.160 178.523 176.300 0.105 0.000 1.136 470 R CA 1.683 57.856 56.100 0.121 0.000 0.959 470 R CB -0.712 29.683 30.300 0.159 0.000 0.856 470 R HN 0.324 nan 8.270 nan 0.000 0.437 471 Q N 1.485 121.335 119.800 0.083 0.000 2.084 471 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 471 Q C 1.913 177.984 176.000 0.119 0.000 0.978 471 Q CA 1.786 57.640 55.803 0.086 0.000 0.844 471 Q CB -0.051 28.719 28.738 0.054 0.000 0.898 471 Q HN 0.175 nan 8.270 nan 0.000 0.426 472 K N -0.424 119.984 120.400 0.014 0.000 2.026 472 K HA -0.118 4.201 4.320 -0.001 0.000 0.208 472 K C 1.882 178.480 176.600 -0.004 0.000 1.048 472 K CA 1.425 57.695 56.287 -0.028 0.000 0.929 472 K CB -0.156 32.245 32.500 -0.165 0.000 0.713 472 K HN 0.253 nan 8.250 nan 0.000 0.439 473 I N 1.226 121.713 120.570 -0.138 0.000 2.226 473 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 473 I C 2.596 178.984 176.117 0.453 0.000 1.100 473 I CA 1.490 62.853 61.300 0.104 0.000 1.374 473 I CB -1.429 36.593 38.000 0.036 0.000 1.057 473 I HN 0.469 nan 8.210 nan 0.000 0.413 474 H N 1.689 120.932 119.070 0.289 0.000 2.319 474 H HA -0.212 4.343 4.556 -0.001 0.000 0.299 474 H C 1.561 176.998 175.328 0.182 0.000 1.092 474 H CA 2.225 58.391 56.048 0.197 0.000 1.302 474 H CB 0.037 29.884 29.762 0.141 0.000 1.373 474 H HN 0.286 nan 8.280 nan 0.000 0.497 475 D N -0.197 120.433 120.400 0.382 0.000 2.144 475 D HA -0.150 4.490 4.640 -0.001 0.000 0.200 475 D C 2.113 178.614 176.300 0.336 0.000 0.978 475 D CA 0.998 55.212 54.000 0.356 0.000 0.833 475 D CB -0.858 40.160 40.800 0.363 0.000 0.961 475 D HN 0.469 nan 8.370 nan 0.000 0.470 476 Y N 0.439 120.864 120.300 0.208 0.000 2.128 476 Y HA -0.338 4.212 4.550 -0.000 0.000 0.284 476 Y C 2.098 178.067 175.900 0.116 0.000 1.154 476 Y CA 1.652 59.836 58.100 0.140 0.000 1.149 476 Y CB -0.663 37.815 38.460 0.031 0.000 0.976 476 Y HN -0.024 nan 8.280 nan 0.000 0.505 477 Y N 0.823 121.168 120.300 0.076 0.000 2.224 477 Y HA -0.226 4.324 4.550 -0.001 0.000 0.289 477 Y C 2.492 178.441 175.900 0.083 0.000 1.146 477 Y CA 2.036 60.193 58.100 0.095 0.000 1.182 477 Y CB -0.273 38.258 38.460 0.118 0.000 0.983 477 Y HN 0.264 nan 8.280 nan 0.000 0.524 478 E N -1.140 119.120 120.200 0.100 0.000 2.072 478 E HA -0.213 4.137 4.350 -0.001 0.000 0.191 478 E C 1.934 178.457 176.600 -0.129 0.000 0.985 478 E CA 1.178 57.558 56.400 -0.034 0.000 0.801 478 E CB -0.245 29.376 29.700 -0.131 0.000 0.750 478 E HN 0.654 nan 8.360 nan 0.000 0.452 479 H N -0.189 118.753 119.070 -0.213 0.000 2.395 479 H HA -0.021 4.535 4.556 -0.000 0.000 0.299 479 H C 2.358 177.510 175.328 -0.293 0.000 1.070 479 H CA 1.208 57.091 56.048 -0.275 0.000 1.356 479 H CB 0.216 29.759 29.762 -0.363 0.000 1.401 479 H HN -0.047 nan 8.280 nan 0.000 0.524 480 R N 0.639 120.896 120.500 -0.406 0.000 2.073 480 R HA -0.105 4.235 4.340 -0.001 0.000 0.229 480 R C 1.020 176.958 176.300 -0.603 0.000 1.120 480 R CA 1.487 57.171 56.100 -0.693 0.000 0.967 480 R CB -0.310 29.112 30.300 -1.465 0.000 0.862 480 R HN 0.244 nan 8.270 nan 0.000 0.436 481 Y N -0.098 120.174 120.300 -0.046 0.000 2.444 481 Y HA 0.326 4.875 4.550 -0.001 0.000 0.252 481 Y C 0.086 175.956 175.900 -0.050 0.000 1.091 481 Y CA -0.115 58.019 58.100 0.056 0.000 1.276 481 Y CB 0.284 38.890 38.460 0.244 0.000 1.170 481 Y HN 0.047 nan 8.280 nan 0.000 0.517 482 Q N 0.105 119.880 119.800 -0.042 0.000 2.457 482 Q HA -0.263 4.077 4.340 -0.001 0.000 0.283 482 Q C 1.306 177.092 176.000 -0.357 0.000 1.234 482 Q CA 0.732 56.423 55.803 -0.187 0.000 0.877 482 Q CB -1.976 26.692 28.738 -0.117 0.000 1.250 482 Q HN 0.781 nan 8.270 nan 0.000 0.481 483 G N -2.625 105.690 108.800 -0.809 0.000 2.159 483 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.256 483 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.256 483 G C 0.033 174.477 174.900 -0.760 0.000 0.977 483 G CA 0.819 45.109 45.100 -1.349 0.000 0.652 483 G HN 0.879 nan 8.290 nan 0.000 0.531 484 K N -0.427 119.761 120.400 -0.353 0.000 2.422 484 K HA 0.946 5.265 4.320 -0.001 0.000 0.251 484 K C -0.512 175.949 176.600 -0.231 0.000 0.933 484 K CA -0.244 55.890 56.287 -0.255 0.000 0.798 484 K CB 1.504 33.858 32.500 -0.242 0.000 1.238 484 K HN 0.497 nan 8.250 nan 0.000 0.428 485 M N 1.845 121.164 119.600 -0.468 0.000 2.457 485 M HA 0.751 5.230 4.480 -0.001 0.000 0.300 485 M C -1.500 174.380 176.300 -0.700 0.000 1.141 485 M CA -0.745 54.295 55.300 -0.432 0.000 0.901 485 M CB 2.018 34.487 32.600 -0.218 0.000 1.687 485 M HN 0.666 nan 8.290 nan 0.000 0.449 486 F N -0.272 119.706 119.950 0.047 0.000 2.576 486 F HA 0.309 4.835 4.527 -0.001 0.000 0.313 486 F C 0.091 175.911 175.800 0.034 0.000 1.078 486 F CA -0.984 57.040 58.000 0.040 0.000 0.921 486 F CB 1.287 40.316 39.000 0.048 0.000 1.232 486 F HN 0.422 nan 8.300 nan 0.000 0.459 487 D N 2.303 122.825 120.400 0.204 0.000 2.517 487 D HA 0.218 4.858 4.640 -0.001 0.000 0.220 487 D C 1.093 177.476 176.300 0.138 0.000 1.158 487 D CA 0.442 54.521 54.000 0.132 0.000 0.992 487 D CB 0.752 41.602 40.800 0.083 0.000 1.058 487 D HN 0.812 nan 8.370 nan 0.000 0.516 488 E N 2.677 122.969 120.200 0.154 0.000 2.051 488 E HA -0.223 4.126 4.350 -0.001 0.000 0.192 488 E C 1.470 178.111 176.600 0.069 0.000 0.991 488 E CA 1.425 57.890 56.400 0.109 0.000 0.799 488 E CB -0.529 29.245 29.700 0.124 0.000 0.748 488 E HN 0.435 nan 8.360 nan 0.000 0.449 489 D N -0.024 120.420 120.400 0.073 0.000 2.133 489 D HA -0.150 4.490 4.640 -0.001 0.000 0.195 489 D C 2.192 178.516 176.300 0.041 0.000 0.997 489 D CA 1.869 55.901 54.000 0.053 0.000 0.840 489 D CB -0.510 40.323 40.800 0.055 0.000 0.947 489 D HN 0.417 nan 8.370 nan 0.000 0.452 490 S N -0.504 115.224 115.700 0.045 0.000 2.345 490 S HA -0.098 4.371 4.470 -0.001 0.000 0.220 490 S C 2.103 176.720 174.600 0.028 0.000 1.031 490 S CA 0.686 58.908 58.200 0.036 0.000 0.996 490 S CB -0.341 62.883 63.200 0.040 0.000 0.882 490 S HN 0.182 nan 8.310 nan 0.000 0.445 491 I N 1.471 122.061 120.570 0.033 0.000 2.127 491 I HA -0.219 3.951 4.170 -0.001 0.000 0.241 491 I C 2.306 178.423 176.117 -0.001 0.000 1.075 491 I CA 1.409 62.717 61.300 0.014 0.000 1.334 491 I CB -0.434 37.568 38.000 0.003 0.000 1.040 491 I HN 0.317 nan 8.210 nan 0.000 0.405 492 L N 0.291 121.515 121.223 0.002 0.000 2.083 492 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 492 L C 2.643 179.513 176.870 -0.002 0.000 1.083 492 L CA 1.476 56.313 54.840 -0.005 0.000 0.752 492 L CB -1.202 40.857 42.059 -0.000 0.000 0.899 492 L HN 0.358 nan 8.230 nan 0.000 0.433 493 G N -0.418 108.387 108.800 0.007 0.000 2.448 493 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.219 493 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.219 493 G C 1.409 176.311 174.900 0.003 0.000 1.127 493 G CA 0.407 45.511 45.100 0.007 0.000 0.766 493 G HN 0.428 nan 8.290 nan 0.000 0.552 494 E N -0.459 119.742 120.200 0.001 0.000 2.274 494 E HA 0.108 4.457 4.350 -0.001 0.000 0.194 494 E C 1.176 177.772 176.600 -0.008 0.000 0.996 494 E CA -0.203 56.196 56.400 -0.002 0.000 0.840 494 E CB 0.039 29.738 29.700 -0.001 0.000 0.772 494 E HN 0.394 nan 8.360 nan 0.000 0.491 495 L N 0.860 122.076 121.223 -0.012 0.000 2.682 495 L HA 0.187 4.527 4.340 -0.001 0.000 0.209 495 L C 0.824 177.685 176.870 -0.015 0.000 1.195 495 L CA -0.587 54.243 54.840 -0.018 0.000 0.869 495 L CB 0.124 42.168 42.059 -0.025 0.000 1.599 495 L HN 0.114 nan 8.230 nan 0.000 0.518 496 N N -1.674 117.015 118.700 -0.018 0.000 2.619 496 N HA 0.275 5.014 4.740 -0.001 0.000 0.294 496 N C 0.648 176.147 175.510 -0.017 0.000 1.279 496 N CA -0.301 52.740 53.050 -0.015 0.000 0.867 496 N CB 1.525 40.003 38.487 -0.015 0.000 1.329 496 N HN 0.518 nan 8.380 nan 0.000 0.557 497 G N 0.249 109.041 108.800 -0.014 0.000 2.480 497 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.216 497 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.216 497 G C -0.825 174.063 174.900 -0.021 0.000 1.200 497 G CA 0.987 46.078 45.100 -0.016 0.000 0.782 497 G HN 0.486 nan 8.290 nan 0.000 0.554 498 P HA -0.081 nan 4.420 nan 0.000 0.215 498 P C 2.053 179.334 177.300 -0.031 0.000 1.157 498 P CA 0.884 63.970 63.100 -0.023 0.000 0.874 498 P CB -0.136 31.552 31.700 -0.020 0.000 0.790 499 L N -1.377 119.826 121.223 -0.033 0.000 2.056 499 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 499 L C 2.674 179.517 176.870 -0.044 0.000 1.078 499 L CA 1.423 56.237 54.840 -0.042 0.000 0.749 499 L CB -0.634 41.398 42.059 -0.044 0.000 0.901 499 L HN -0.130 nan 8.230 nan 0.000 0.433 500 R N 0.173 120.651 120.500 -0.037 0.000 2.091 500 R HA -0.184 4.156 4.340 -0.001 0.000 0.238 500 R C 2.176 178.450 176.300 -0.044 0.000 1.136 500 R CA 1.593 57.671 56.100 -0.037 0.000 0.959 500 R CB -0.294 29.988 30.300 -0.029 0.000 0.856 500 R HN 0.481 nan 8.270 nan 0.000 0.437 501 E N 0.346 120.520 120.200 -0.044 0.000 2.106 501 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 501 E C 1.937 178.508 176.600 -0.050 0.000 0.984 501 E CA 0.863 57.230 56.400 -0.054 0.000 0.806 501 E CB 0.026 29.697 29.700 -0.048 0.000 0.750 501 E HN 0.216 nan 8.360 nan 0.000 0.458 502 K N 0.939 121.316 120.400 -0.039 0.000 2.057 502 K HA -0.136 4.183 4.320 -0.001 0.000 0.207 502 K C 2.066 178.662 176.600 -0.006 0.000 1.049 502 K CA 0.977 57.248 56.287 -0.027 0.000 0.931 502 K CB -0.010 32.464 32.500 -0.043 0.000 0.714 502 K HN 0.049 nan 8.250 nan 0.000 0.440 503 I N 0.120 120.674 120.570 -0.027 0.000 2.179 503 I HA -0.260 3.909 4.170 -0.001 0.000 0.242 503 I C 2.297 178.419 176.117 0.009 0.000 1.088 503 I CA 0.857 62.151 61.300 -0.009 0.000 1.357 503 I CB -0.212 37.762 38.000 -0.043 0.000 1.051 503 I HN 0.047 nan 8.210 nan 0.000 0.409 504 V N 1.215 121.104 119.914 -0.041 0.000 2.407 504 V HA -0.253 3.866 4.120 -0.001 0.000 0.248 504 V C 2.205 178.225 176.094 -0.123 0.000 1.055 504 V CA 2.002 64.248 62.300 -0.089 0.000 1.049 504 V CB -0.602 31.148 31.823 -0.121 0.000 0.662 504 V HN 0.442 nan 8.190 nan 0.000 0.455 505 N N -0.538 118.106 118.700 -0.094 0.000 2.120 505 N HA -0.181 4.558 4.740 -0.001 0.000 0.188 505 N C 1.767 177.242 175.510 -0.058 0.000 1.024 505 N CA 2.002 54.988 53.050 -0.106 0.000 0.852 505 N CB -0.353 38.090 38.487 -0.073 0.000 1.003 505 N HN 0.601 nan 8.380 nan 0.000 0.424 506 F N 2.489 122.368 119.950 -0.118 0.000 2.113 506 F HA -0.055 4.472 4.527 -0.001 0.000 0.297 506 F C 2.001 177.740 175.800 -0.101 0.000 1.103 506 F CA 1.166 59.107 58.000 -0.098 0.000 1.248 506 F CB -0.306 38.644 39.000 -0.084 0.000 0.999 506 F HN -0.044 nan 8.300 nan 0.000 0.475 507 N N -0.384 118.322 118.700 0.010 0.000 2.289 507 N HA -0.161 4.579 4.740 -0.001 0.000 0.184 507 N C 1.317 176.729 175.510 -0.164 0.000 1.016 507 N CA 1.473 54.480 53.050 -0.072 0.000 0.872 507 N CB -0.803 37.672 38.487 -0.020 0.000 0.973 507 N HN 0.287 nan 8.380 nan 0.000 0.433 508 C N -0.224 118.946 119.300 -0.217 0.000 2.688 508 C HA 0.338 4.798 4.460 -0.001 0.000 0.297 508 C C 2.413 177.260 174.990 -0.239 0.000 1.308 508 C CA -0.363 58.491 59.018 -0.272 0.000 1.726 508 C CB -1.359 26.108 27.740 -0.455 0.000 1.982 508 C HN 0.490 nan 8.230 nan 0.000 0.604 509 R N 1.440 121.789 120.500 -0.250 0.000 2.096 509 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 509 R C 2.217 178.433 176.300 -0.139 0.000 1.127 509 R CA 2.256 58.226 56.100 -0.216 0.000 0.968 509 R CB -1.034 29.087 30.300 -0.299 0.000 0.861 509 R HN 0.630 nan 8.270 nan 0.000 0.440 510 K N 0.959 121.284 120.400 -0.125 0.000 2.031 510 K HA 0.234 4.554 4.320 -0.001 0.000 0.205 510 K C 2.257 178.869 176.600 0.020 0.000 1.049 510 K CA 1.144 57.403 56.287 -0.047 0.000 0.939 510 K CB -0.811 31.664 32.500 -0.042 0.000 0.717 510 K HN 0.364 nan 8.250 nan 0.000 0.438 511 L N 0.976 122.218 121.223 0.031 0.000 2.013 511 L HA -0.201 4.139 4.340 -0.001 0.000 0.212 511 L C 2.434 179.381 176.870 0.129 0.000 1.073 511 L CA 2.073 56.976 54.840 0.105 0.000 0.753 511 L CB -0.547 41.546 42.059 0.057 0.000 0.890 511 L HN 0.277 nan 8.230 nan 0.000 0.432 512 V N 0.288 120.212 119.914 0.016 0.000 2.295 512 V HA -0.274 3.846 4.120 -0.001 0.000 0.246 512 V C 2.883 179.052 176.094 0.125 0.000 1.049 512 V CA 1.702 64.045 62.300 0.072 0.000 1.024 512 V CB -1.005 30.757 31.823 -0.102 0.000 0.648 512 V HN 0.600 nan 8.190 nan 0.000 0.447 513 A N 0.447 123.301 122.820 0.056 0.000 2.019 513 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 513 A C 2.457 180.087 177.584 0.077 0.000 1.164 513 A CA 2.056 54.124 52.037 0.052 0.000 0.644 513 A CB -0.619 18.391 19.000 0.017 0.000 0.805 513 A HN 0.695 nan 8.150 nan 0.000 0.449 514 S N -1.572 114.189 115.700 0.102 0.000 2.522 514 S HA 0.246 4.715 4.470 -0.001 0.000 0.227 514 S C 0.595 175.268 174.600 0.122 0.000 0.986 514 S CA 0.196 58.462 58.200 0.110 0.000 0.929 514 S CB -0.299 62.978 63.200 0.130 0.000 0.769 514 S HN 0.424 nan 8.310 nan 0.000 0.529 515 M N 1.310 121.001 119.600 0.150 0.000 2.142 515 M HA 0.401 4.881 4.480 -0.001 0.000 0.299 515 M C -2.395 173.948 176.300 0.072 0.000 0.960 515 M CA -2.210 53.160 55.300 0.117 0.000 0.920 515 M CB 2.297 34.993 32.600 0.160 0.000 1.541 515 M HN -0.147 nan 8.290 nan 0.000 0.429 516 P HA -0.206 nan 4.420 nan 0.000 0.217 516 P C 1.440 178.732 177.300 -0.013 0.000 1.148 516 P CA 0.988 64.094 63.100 0.010 0.000 0.834 516 P CB 0.083 31.775 31.700 -0.014 0.000 0.783 517 L N -1.600 119.572 121.223 -0.085 0.000 2.010 517 L HA -0.226 4.113 4.340 -0.001 0.000 0.219 517 L C 1.938 178.761 176.870 -0.078 0.000 1.077 517 L CA 2.266 56.984 54.840 -0.204 0.000 0.773 517 L CB -1.258 40.546 42.059 -0.426 0.000 0.892 517 L HN -0.120 nan 8.230 nan 0.000 0.436 518 F N -0.799 119.219 119.950 0.113 0.000 2.317 518 F HA 0.304 4.831 4.527 -0.001 0.000 0.290 518 F C 2.468 178.295 175.800 0.046 0.000 1.075 518 F CA 0.539 58.589 58.000 0.084 0.000 1.380 518 F CB -1.467 37.531 39.000 -0.003 0.000 1.093 518 F HN 0.127 nan 8.300 nan 0.000 0.524 519 A N 0.271 123.220 122.820 0.214 0.000 1.972 519 A HA -0.194 4.125 4.320 -0.001 0.000 0.219 519 A C 1.609 179.244 177.584 0.084 0.000 1.169 519 A CA 2.002 54.111 52.037 0.120 0.000 0.635 519 A CB -1.063 17.988 19.000 0.086 0.000 0.810 519 A HN 0.524 nan 8.150 nan 0.000 0.446 520 N N -0.947 117.798 118.700 0.075 0.000 2.236 520 N HA 0.393 5.133 4.740 -0.001 0.000 0.196 520 N C 0.303 175.841 175.510 0.046 0.000 1.114 520 N CA 0.114 53.190 53.050 0.044 0.000 0.859 520 N CB 0.391 38.889 38.487 0.017 0.000 0.982 520 N HN 0.471 nan 8.380 nan 0.000 0.493 521 A N 0.487 123.363 122.820 0.092 0.000 2.252 521 A HA 0.188 4.507 4.320 -0.001 0.000 0.305 521 A C -0.195 177.447 177.584 0.095 0.000 1.097 521 A CA -0.509 51.585 52.037 0.094 0.000 0.849 521 A CB 0.373 19.519 19.000 0.244 0.000 1.142 521 A HN 0.113 nan 8.150 nan 0.000 0.499 522 D N 0.319 120.764 120.400 0.074 0.000 2.472 522 D HA 0.082 4.721 4.640 -0.001 0.000 0.248 522 D C -1.588 174.758 176.300 0.077 0.000 1.174 522 D CA -1.203 52.844 54.000 0.079 0.000 0.883 522 D CB 0.855 41.716 40.800 0.101 0.000 1.149 522 D HN 0.069 nan 8.370 nan 0.000 0.488 523 P HA -0.103 nan 4.420 nan 0.000 0.219 523 P C 0.555 177.837 177.300 -0.031 0.000 1.146 523 P CA 1.179 64.283 63.100 0.007 0.000 0.808 523 P CB 0.163 31.867 31.700 0.006 0.000 0.779 524 N N -1.688 117.014 118.700 0.004 0.000 2.270 524 N HA -0.119 4.621 4.740 -0.001 0.000 0.181 524 N C 1.481 176.891 175.510 -0.166 0.000 1.016 524 N CA 0.311 53.367 53.050 0.010 0.000 0.870 524 N CB -0.551 38.038 38.487 0.170 0.000 0.979 524 N HN 0.083 nan 8.380 nan 0.000 0.431 525 F N 1.997 121.582 119.950 -0.608 0.000 2.102 525 F HA -0.140 4.387 4.527 -0.001 0.000 0.298 525 F C 1.944 177.514 175.800 -0.383 0.000 1.105 525 F CA 0.977 58.379 58.000 -0.996 0.000 1.239 525 F CB -0.544 37.877 39.000 -0.965 0.000 0.991 525 F HN -0.240 nan 8.300 nan 0.000 0.474 526 V N 0.446 120.123 119.914 -0.395 0.000 2.252 526 V HA -0.370 3.750 4.120 -0.001 0.000 0.249 526 V C 2.387 178.165 176.094 -0.526 0.000 1.056 526 V CA 2.564 64.570 62.300 -0.491 0.000 1.022 526 V CB -1.429 30.252 31.823 -0.237 0.000 0.641 526 V HN 0.479 nan 8.190 nan 0.000 0.445 527 T N 0.354 114.708 114.554 -0.333 0.000 2.720 527 T HA -0.192 4.158 4.350 -0.001 0.000 0.268 527 T C 2.062 176.605 174.700 -0.262 0.000 1.037 527 T CA 1.685 63.628 62.100 -0.262 0.000 1.144 527 T CB -0.500 68.280 68.868 -0.146 0.000 0.864 527 T HN 0.594 nan 8.240 nan 0.000 0.444 528 A N 1.139 123.807 122.820 -0.254 0.000 1.883 528 A HA -0.083 4.236 4.320 -0.001 0.000 0.217 528 A C 2.321 179.755 177.584 -0.250 0.000 1.186 528 A CA 1.952 53.886 52.037 -0.172 0.000 0.624 528 A CB -0.704 18.272 19.000 -0.040 0.000 0.822 528 A HN 0.504 nan 8.150 nan 0.000 0.444 529 M N -0.538 118.785 119.600 -0.461 0.000 2.099 529 M HA -0.022 4.458 4.480 -0.001 0.000 0.262 529 M C 1.911 177.981 176.300 -0.383 0.000 1.067 529 M CA 1.438 56.493 55.300 -0.409 0.000 1.124 529 M CB -0.274 32.010 32.600 -0.527 0.000 1.353 529 M HN 0.398 nan 8.290 nan 0.000 0.410 530 L N -0.723 120.188 121.223 -0.519 0.000 2.079 530 L HA -0.238 4.102 4.340 -0.001 0.000 0.210 530 L C 2.258 178.956 176.870 -0.287 0.000 1.081 530 L CA 1.625 56.171 54.840 -0.491 0.000 0.752 530 L CB -1.312 40.434 42.059 -0.521 0.000 0.896 530 L HN 0.350 nan 8.230 nan 0.000 0.433 531 T N -0.670 113.754 114.554 -0.216 0.000 2.849 531 T HA -0.135 4.215 4.350 -0.001 0.000 0.270 531 T C 1.814 176.473 174.700 -0.069 0.000 1.066 531 T CA 1.035 63.062 62.100 -0.120 0.000 1.130 531 T CB -0.038 68.773 68.868 -0.094 0.000 0.864 531 T HN 0.178 nan 8.240 nan 0.000 0.481 532 K N 0.635 120.990 120.400 -0.075 0.000 2.361 532 K HA 0.231 4.550 4.320 -0.001 0.000 0.196 532 K C 0.754 177.364 176.600 0.018 0.000 1.039 532 K CA 0.057 56.333 56.287 -0.018 0.000 1.001 532 K CB -0.197 32.298 32.500 -0.008 0.000 0.795 532 K HN 0.389 nan 8.250 nan 0.000 0.495 533 L N 1.758 122.979 121.223 -0.004 0.000 2.426 533 L HA 0.124 4.464 4.340 -0.001 0.000 0.271 533 L C 0.563 177.562 176.870 0.215 0.000 1.169 533 L CA -0.045 54.856 54.840 0.103 0.000 0.836 533 L CB 0.313 42.387 42.059 0.024 0.000 1.112 533 L HN -0.085 nan 8.230 nan 0.000 0.465 534 K N 3.065 123.625 120.400 0.267 0.000 2.358 534 K HA 0.299 4.618 4.320 -0.001 0.000 0.260 534 K C -1.015 175.761 176.600 0.294 0.000 0.956 534 K CA -0.691 55.747 56.287 0.252 0.000 0.834 534 K CB 1.144 33.735 32.500 0.151 0.000 1.102 534 K HN 0.276 nan 8.250 nan 0.000 0.431 535 F N 3.705 123.704 119.950 0.081 0.000 2.456 535 F HA 0.188 4.714 4.527 -0.001 0.000 0.358 535 F C -0.415 175.330 175.800 -0.091 0.000 1.095 535 F CA 0.344 58.229 58.000 -0.192 0.000 1.216 535 F CB 0.666 39.531 39.000 -0.226 0.000 1.125 535 F HN 0.553 nan 8.300 nan 0.000 0.549 536 E N 3.994 123.729 120.200 -0.776 0.000 2.331 536 E HA 0.510 4.859 4.350 -0.001 0.000 0.275 536 E C -1.572 174.579 176.600 -0.748 0.000 0.895 536 E CA -1.044 55.022 56.400 -0.556 0.000 0.753 536 E CB 2.703 32.329 29.700 -0.124 0.000 1.216 536 E HN 0.322 nan 8.360 nan 0.000 0.434 537 V N 2.987 122.542 119.914 -0.599 0.000 2.495 537 V HA 0.494 4.613 4.120 -0.001 0.000 0.298 537 V C -1.036 174.859 176.094 -0.332 0.000 1.031 537 V CA -0.625 61.463 62.300 -0.354 0.000 0.871 537 V CB 0.849 32.502 31.823 -0.283 0.000 0.988 537 V HN 0.521 nan 8.190 nan 0.000 0.432 538 F N 2.013 121.934 119.950 -0.049 0.000 2.522 538 F HA 0.593 5.120 4.527 -0.001 0.000 0.324 538 F C 0.427 176.082 175.800 -0.242 0.000 1.077 538 F CA -0.614 57.328 58.000 -0.096 0.000 0.944 538 F CB 1.901 40.823 39.000 -0.130 0.000 1.175 538 F HN 0.377 nan 8.300 nan 0.000 0.468 539 Q N 2.342 122.046 119.800 -0.159 0.000 2.214 539 Q HA 0.381 4.721 4.340 -0.001 0.000 0.251 539 Q C -2.490 173.270 176.000 -0.400 0.000 0.936 539 Q CA -2.189 53.255 55.803 -0.598 0.000 0.894 539 Q CB 1.192 29.655 28.738 -0.458 0.000 1.252 539 Q HN 0.206 nan 8.270 nan 0.000 0.448 540 P HA -0.124 nan 4.420 nan 0.000 0.260 540 P C 0.440 177.623 177.300 -0.195 0.000 1.172 540 P CA 1.512 64.455 63.100 -0.263 0.000 0.760 540 P CB 0.226 31.806 31.700 -0.200 0.000 0.773 541 G N 2.277 110.956 108.800 -0.203 0.000 2.213 541 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.236 541 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.236 541 G C -0.067 174.690 174.900 -0.238 0.000 0.991 541 G CA -0.355 44.625 45.100 -0.200 0.000 0.629 541 G HN 0.493 nan 8.290 nan 0.000 0.517 542 D N 0.346 120.633 120.400 -0.187 0.000 2.425 542 D HA 0.356 4.995 4.640 -0.001 0.000 0.247 542 D C 0.121 176.258 176.300 -0.270 0.000 1.147 542 D CA 0.186 54.128 54.000 -0.096 0.000 0.879 542 D CB 0.227 41.074 40.800 0.079 0.000 1.179 542 D HN 0.260 nan 8.370 nan 0.000 0.456 543 Y N 2.188 122.446 120.300 -0.069 0.000 2.539 543 Y HA 0.104 4.654 4.550 -0.000 0.000 0.352 543 Y C 1.504 177.306 175.900 -0.164 0.000 1.004 543 Y CA -0.244 57.784 58.100 -0.120 0.000 1.278 543 Y CB 0.207 38.623 38.460 -0.074 0.000 1.136 543 Y HN 0.364 nan 8.280 nan 0.000 0.528 544 I N 2.730 123.122 120.570 -0.295 0.000 2.286 544 I HA -0.128 4.042 4.170 -0.001 0.000 0.245 544 I C 0.376 176.370 176.117 -0.205 0.000 1.104 544 I CA 1.176 62.148 61.300 -0.547 0.000 1.397 544 I CB 0.114 37.532 38.000 -0.969 0.000 1.072 544 I HN 0.379 nan 8.210 nan 0.000 0.417 545 I N 0.182 120.701 120.570 -0.085 0.000 2.582 545 I HA 0.335 4.505 4.170 -0.001 0.000 0.292 545 I C -0.492 175.672 176.117 0.079 0.000 1.066 545 I CA -0.621 60.703 61.300 0.041 0.000 1.053 545 I CB 2.108 40.155 38.000 0.078 0.000 1.241 545 I HN -0.057 nan 8.210 nan 0.000 0.421 546 R N 3.995 124.527 120.500 0.052 0.000 2.338 546 R HA 0.309 4.649 4.340 -0.001 0.000 0.317 546 R C -0.395 175.899 176.300 -0.010 0.000 0.968 546 R CA -0.778 55.319 56.100 -0.007 0.000 0.849 546 R CB 1.838 32.102 30.300 -0.060 0.000 1.128 546 R HN 0.556 nan 8.270 nan 0.000 0.448 547 E N 1.026 121.212 120.200 -0.023 0.000 2.502 547 E HA -0.042 4.308 4.350 -0.001 0.000 0.261 547 E C 0.711 177.298 176.600 -0.021 0.000 0.974 547 E CA 1.388 57.779 56.400 -0.016 0.000 0.936 547 E CB 0.345 30.031 29.700 -0.023 0.000 0.926 547 E HN 0.805 nan 8.360 nan 0.000 0.459 548 G N 2.916 111.710 108.800 -0.009 0.000 2.199 548 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.254 548 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.254 548 G C 0.382 175.279 174.900 -0.005 0.000 0.982 548 G CA 0.533 45.627 45.100 -0.010 0.000 0.632 548 G HN 0.824 nan 8.290 nan 0.000 0.529 549 T N -0.687 113.866 114.554 -0.001 0.000 2.849 549 T HA 0.670 5.020 4.350 -0.001 0.000 0.284 549 T C 0.741 175.449 174.700 0.013 0.000 1.004 549 T CA -0.630 61.474 62.100 0.006 0.000 1.021 549 T CB 1.604 70.479 68.868 0.012 0.000 1.013 549 T HN 0.517 nan 8.240 nan 0.000 0.527 550 I N 1.835 122.413 120.570 0.013 0.000 2.436 550 I HA 0.331 4.501 4.170 -0.001 0.000 0.289 550 I C 1.217 177.345 176.117 0.018 0.000 1.083 550 I CA -0.250 61.058 61.300 0.013 0.000 1.372 550 I CB 0.153 38.159 38.000 0.011 0.000 1.408 550 I HN 0.873 nan 8.210 nan 0.000 0.516 551 G N 3.933 112.741 108.800 0.014 0.000 2.338 551 G HA2 0.517 4.477 3.960 -0.001 0.000 0.298 551 G HA3 0.517 4.477 3.960 -0.001 0.000 0.298 551 G C 0.291 175.183 174.900 -0.013 0.000 1.140 551 G CA -0.334 44.775 45.100 0.015 0.000 0.860 551 G HN 0.727 nan 8.290 nan 0.000 0.470 552 K N 1.539 121.930 120.400 -0.015 0.000 2.520 552 K HA 0.439 4.758 4.320 -0.001 0.000 0.206 552 K C 0.536 177.084 176.600 -0.087 0.000 1.122 552 K CA 0.150 56.412 56.287 -0.041 0.000 1.045 552 K CB 0.306 32.799 32.500 -0.011 0.000 0.932 552 K HN 0.580 nan 8.250 nan 0.000 0.571 553 K N 0.112 120.439 120.400 -0.121 0.000 2.508 553 K HA 0.692 5.012 4.320 -0.001 0.000 0.260 553 K C -0.596 175.789 176.600 -0.358 0.000 0.949 553 K CA -0.851 55.280 56.287 -0.259 0.000 0.834 553 K CB 2.263 34.575 32.500 -0.314 0.000 1.365 553 K HN 0.404 nan 8.250 nan 0.000 0.437 554 M N -0.313 118.979 119.600 -0.514 0.000 2.761 554 M HA 0.601 5.080 4.480 -0.001 0.000 0.305 554 M C -1.487 174.310 176.300 -0.837 0.000 1.235 554 M CA -0.646 54.318 55.300 -0.560 0.000 0.850 554 M CB 1.455 33.731 32.600 -0.539 0.000 1.744 554 M HN 0.479 nan 8.290 nan 0.000 0.480 555 Y N -0.020 119.868 120.300 -0.686 0.000 2.457 555 Y HA 0.631 5.181 4.550 -0.001 0.000 0.343 555 Y C -1.554 173.953 175.900 -0.655 0.000 0.994 555 Y CA -0.578 57.148 58.100 -0.623 0.000 1.031 555 Y CB 1.967 39.849 38.460 -0.963 0.000 1.246 555 Y HN 0.545 nan 8.280 nan 0.000 0.449 556 F N 3.409 123.436 119.950 0.129 0.000 2.427 556 F HA 0.530 5.056 4.527 -0.001 0.000 0.346 556 F C -0.062 175.925 175.800 0.312 0.000 1.120 556 F CA -0.812 57.352 58.000 0.273 0.000 1.033 556 F CB 1.066 40.286 39.000 0.367 0.000 1.126 556 F HN 0.236 nan 8.300 nan 0.000 0.462 557 I N 3.738 124.571 120.570 0.438 0.000 2.322 557 I HA 0.081 4.251 4.170 -0.001 0.000 0.292 557 I C 1.162 177.512 176.117 0.388 0.000 1.060 557 I CA 0.088 61.610 61.300 0.371 0.000 1.309 557 I CB 1.239 39.420 38.000 0.302 0.000 1.415 557 I HN 0.790 nan 8.210 nan 0.000 0.492 558 Q N 4.978 125.030 119.800 0.419 0.000 2.062 558 Q HA -0.094 4.246 4.340 -0.001 0.000 0.196 558 Q C -0.184 176.042 176.000 0.378 0.000 0.967 558 Q CA 1.345 57.397 55.803 0.415 0.000 0.832 558 Q CB 0.456 29.490 28.738 0.494 0.000 0.899 558 Q HN 0.697 nan 8.270 nan 0.000 0.442 559 H N -1.826 117.377 119.070 0.222 0.000 3.099 559 H HA 0.517 5.073 4.556 -0.000 0.000 0.342 559 H C -0.911 174.513 175.328 0.160 0.000 1.054 559 H CA 0.514 56.664 56.048 0.169 0.000 1.328 559 H CB 1.662 31.515 29.762 0.151 0.000 1.876 559 H HN 0.427 nan 8.280 nan 0.000 0.495 560 G N 1.348 109.941 108.800 -0.346 0.000 2.359 560 G HA2 0.323 4.282 3.960 -0.001 0.000 0.314 560 G HA3 0.323 4.282 3.960 -0.001 0.000 0.314 560 G C -2.111 172.712 174.900 -0.128 0.000 1.364 560 G CA -0.303 44.653 45.100 -0.240 0.000 0.978 560 G HN 0.641 nan 8.290 nan 0.000 0.615 561 V N 0.211 120.062 119.914 -0.104 0.000 2.588 561 V HA 0.784 4.903 4.120 -0.001 0.000 0.304 561 V C 0.539 176.559 176.094 -0.123 0.000 1.042 561 V CA -0.295 61.950 62.300 -0.091 0.000 0.877 561 V CB 1.300 33.071 31.823 -0.087 0.000 0.996 561 V HN 1.716 nan 8.190 nan 0.000 0.425 562 V N 1.586 121.404 119.914 -0.160 0.000 2.815 562 V HA 0.829 4.949 4.120 -0.001 0.000 0.314 562 V C -0.148 175.789 176.094 -0.262 0.000 1.064 562 V CA -0.460 61.677 62.300 -0.272 0.000 0.952 562 V CB 2.175 33.723 31.823 -0.459 0.000 1.020 562 V HN 0.738 nan 8.190 nan 0.000 0.439 563 S N 2.237 117.767 115.700 -0.284 0.000 2.437 563 S HA 0.691 5.161 4.470 -0.001 0.000 0.305 563 S C -0.391 174.055 174.600 -0.257 0.000 1.109 563 S CA -0.519 57.544 58.200 -0.228 0.000 1.099 563 S CB 1.379 64.467 63.200 -0.188 0.000 1.004 563 S HN 0.775 nan 8.310 nan 0.000 0.475 564 V N 4.581 124.369 119.914 -0.211 0.000 2.394 564 V HA 0.545 4.665 4.120 -0.001 0.000 0.282 564 V C -0.534 175.496 176.094 -0.107 0.000 1.031 564 V CA -0.631 61.557 62.300 -0.187 0.000 0.881 564 V CB 1.131 32.847 31.823 -0.178 0.000 0.982 564 V HN 0.706 nan 8.190 nan 0.000 0.451 565 L N 4.756 125.935 121.223 -0.074 0.000 2.439 565 L HA 0.644 4.984 4.340 -0.001 0.000 0.270 565 L C -0.050 176.807 176.870 -0.023 0.000 0.972 565 L CA 0.299 55.117 54.840 -0.037 0.000 0.836 565 L CB 2.387 44.436 42.059 -0.016 0.000 1.255 565 L HN 0.655 nan 8.230 nan 0.000 0.404 566 T N 4.458 118.999 114.554 -0.022 0.000 2.744 566 T HA 0.639 4.988 4.350 -0.001 0.000 0.291 566 T C 0.434 175.126 174.700 -0.014 0.000 0.957 566 T CA -0.134 61.957 62.100 -0.015 0.000 1.002 566 T CB 1.002 69.862 68.868 -0.013 0.000 0.919 566 T HN 0.782 nan 8.240 nan 0.000 0.468 570 K N -1.736 118.653 120.400 -0.018 0.000 6.595 570 K HA 0.534 4.854 4.320 -0.001 0.000 0.817 570 K C 0.129 176.712 176.600 -0.029 0.000 2.257 570 K CA 2.046 58.320 56.287 -0.022 0.000 1.680 570 K CB -2.484 30.004 32.500 -0.019 0.000 2.220 570 K HN 2.549 nan 8.250 nan 0.000 0.275 571 E N 1.233 121.412 120.200 -0.034 0.000 2.392 571 E HA 0.840 5.190 4.350 -0.001 0.000 0.259 571 E C 0.614 177.183 176.600 -0.051 0.000 1.108 571 E CA 0.595 56.967 56.400 -0.047 0.000 0.916 571 E CB 0.550 30.218 29.700 -0.053 0.000 0.989 571 E HN 2.206 nan 8.360 nan 0.000 0.432 572 M N -1.253 118.308 119.600 -0.066 0.000 2.631 572 M HA 0.699 5.179 4.480 -0.001 0.000 0.288 572 M C -0.800 175.446 176.300 -0.089 0.000 1.260 572 M CA -0.896 54.365 55.300 -0.066 0.000 0.842 572 M CB 2.053 34.619 32.600 -0.056 0.000 1.743 572 M HN 0.219 nan 8.290 nan 0.000 0.461 573 K N 1.210 121.562 120.400 -0.080 0.000 2.259 573 K HA 0.864 5.183 4.320 -0.001 0.000 0.249 573 K C -1.534 175.017 176.600 -0.082 0.000 0.942 573 K CA -0.669 55.562 56.287 -0.094 0.000 0.816 573 K CB 2.210 34.664 32.500 -0.078 0.000 1.155 573 K HN 0.714 nan 8.250 nan 0.000 0.428 574 L N 0.636 121.802 121.223 -0.095 0.000 2.370 574 L HA 0.512 4.851 4.340 -0.001 0.000 0.266 574 L C -0.189 176.670 176.870 -0.018 0.000 1.002 574 L CA -0.519 54.294 54.840 -0.045 0.000 0.818 574 L CB 2.115 44.159 42.059 -0.025 0.000 1.325 574 L HN 0.654 nan 8.230 nan 0.000 0.418 575 S N -0.591 115.121 115.700 0.021 0.000 2.903 575 S HA 0.387 4.857 4.470 -0.001 0.000 0.314 575 S C -1.639 173.014 174.600 0.089 0.000 1.177 575 S CA -0.710 57.510 58.200 0.033 0.000 0.859 575 S CB 1.248 64.450 63.200 0.004 0.000 1.265 575 S HN 0.654 nan 8.310 nan 0.000 0.584 576 D N 1.164 121.624 120.400 0.100 0.000 2.658 576 D HA 0.376 5.015 4.640 -0.001 0.000 0.230 576 D C 1.145 177.538 176.300 0.155 0.000 1.118 576 D CA 2.222 56.320 54.000 0.163 0.000 0.848 576 D CB -0.266 40.650 40.800 0.193 0.000 1.160 576 D HN 1.065 nan 8.370 nan 0.000 0.497 577 G N 1.241 110.162 108.800 0.202 0.000 2.175 577 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.244 577 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.244 577 G C 0.474 175.466 174.900 0.155 0.000 0.982 577 G CA 0.296 45.509 45.100 0.188 0.000 0.641 577 G HN 0.566 nan 8.290 nan 0.000 0.527 578 S N -0.344 115.443 115.700 0.145 0.000 2.690 578 S HA 0.825 5.294 4.470 -0.001 0.000 0.291 578 S C -0.352 174.351 174.600 0.171 0.000 1.138 578 S CA -0.105 58.132 58.200 0.061 0.000 1.013 578 S CB 1.202 64.425 63.200 0.037 0.000 1.053 578 S HN 0.995 nan 8.310 nan 0.000 0.539 579 Y N -0.189 120.158 120.300 0.079 0.000 2.605 579 Y HA 0.881 5.431 4.550 -0.001 0.000 0.343 579 Y C -0.931 174.980 175.900 0.018 0.000 1.036 579 Y CA -2.147 55.888 58.100 -0.109 0.000 1.065 579 Y CB 0.589 38.766 38.460 -0.472 0.000 1.288 579 Y HN 0.658 nan 8.280 nan 0.000 0.481 580 F N -2.135 117.921 119.950 0.177 0.000 2.711 580 F HA 0.777 5.303 4.527 -0.001 0.000 0.313 580 F C 0.469 176.328 175.800 0.099 0.000 1.141 580 F CA -1.254 56.817 58.000 0.120 0.000 0.941 580 F CB 1.632 40.653 39.000 0.035 0.000 1.349 580 F HN 1.071 nan 8.300 nan 0.000 0.464 581 G N 0.358 109.334 108.800 0.293 0.000 2.176 581 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.253 581 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.253 581 G C 0.845 175.713 174.900 -0.053 0.000 0.979 581 G CA 0.413 45.594 45.100 0.135 0.000 0.641 581 G HN 1.124 nan 8.290 nan 0.000 0.530 582 E N 1.045 121.224 120.200 -0.034 0.000 2.204 582 E HA -0.056 4.294 4.350 -0.001 0.000 0.194 582 E C 2.461 179.002 176.600 -0.099 0.000 0.989 582 E CA 1.151 57.466 56.400 -0.141 0.000 0.824 582 E CB -0.431 29.314 29.700 0.076 0.000 0.756 582 E HN 0.620 nan 8.360 nan 0.000 0.477 583 I N 0.983 121.554 120.570 0.002 0.000 2.163 583 I HA -0.299 3.870 4.170 -0.001 0.000 0.243 583 I C 2.523 178.626 176.117 -0.025 0.000 1.085 583 I CA 1.383 62.692 61.300 0.014 0.000 1.347 583 I CB -0.478 37.546 38.000 0.040 0.000 1.044 583 I HN 0.177 nan 8.210 nan 0.000 0.408 584 C N 0.331 119.607 119.300 -0.040 0.000 2.448 584 C HA -0.055 4.405 4.460 -0.001 0.000 0.280 584 C C 2.621 177.555 174.990 -0.094 0.000 1.398 584 C CA 0.149 59.139 59.018 -0.046 0.000 1.774 584 C CB -0.908 26.816 27.740 -0.026 0.000 1.888 584 C HN 0.422 nan 8.230 nan 0.000 0.519 585 L N 0.184 121.284 121.223 -0.205 0.000 2.131 585 L HA -0.084 4.256 4.340 -0.001 0.000 0.210 585 L C 2.286 179.068 176.870 -0.148 0.000 1.092 585 L CA 1.740 56.385 54.840 -0.324 0.000 0.759 585 L CB -0.542 40.999 42.059 -0.863 0.000 0.903 585 L HN 0.330 nan 8.230 nan 0.000 0.435 586 L N -1.823 119.352 121.223 -0.080 0.000 2.202 586 L HA -0.060 4.279 4.340 -0.001 0.000 0.205 586 L C 2.352 179.248 176.870 0.043 0.000 1.083 586 L CA 1.359 56.229 54.840 0.050 0.000 0.790 586 L CB -0.692 41.417 42.059 0.082 0.000 0.942 586 L HN 0.380 nan 8.230 nan 0.000 0.452 587 T N -4.053 110.511 114.554 0.017 0.000 3.044 587 T HA 0.044 4.393 4.350 -0.001 0.000 0.255 587 T C 1.162 175.871 174.700 0.015 0.000 1.073 587 T CA -0.223 61.890 62.100 0.021 0.000 1.125 587 T CB 0.024 68.903 68.868 0.017 0.000 0.908 587 T HN 0.209 nan 8.240 nan 0.000 0.480 588 R N 0.835 121.338 120.500 0.005 0.000 3.758 588 R HA -0.132 4.208 4.340 -0.001 0.000 0.299 588 R C 0.825 177.128 176.300 0.005 0.000 1.182 588 R CA 0.256 56.358 56.100 0.004 0.000 0.809 588 R CB -2.192 28.116 30.300 0.013 0.000 1.249 588 R HN 0.670 nan 8.270 nan 0.000 0.497 589 G N 0.009 108.812 108.800 0.004 0.000 2.849 589 G HA2 0.564 4.524 3.960 -0.001 0.000 0.174 589 G HA3 0.564 4.524 3.960 -0.001 0.000 0.174 589 G C -0.351 174.553 174.900 0.006 0.000 1.370 589 G CA -0.681 44.423 45.100 0.006 0.000 1.040 589 G HN 0.080 nan 8.290 nan 0.000 0.582 590 R N -0.351 120.153 120.500 0.007 0.000 2.668 590 R HA 0.428 4.767 4.340 -0.001 0.000 0.279 590 R C -0.262 176.044 176.300 0.011 0.000 0.976 590 R CA -0.901 55.203 56.100 0.008 0.000 0.978 590 R CB 1.314 31.617 30.300 0.005 0.000 1.133 590 R HN 0.234 nan 8.270 nan 0.000 0.484 591 R N 1.051 121.560 120.500 0.015 0.000 2.522 591 R HA -0.026 4.314 4.340 -0.001 0.000 0.284 591 R C 0.952 177.262 176.300 0.016 0.000 1.032 591 R CA 0.359 56.473 56.100 0.023 0.000 1.049 591 R CB 0.341 30.660 30.300 0.032 0.000 0.956 591 R HN 0.847 nan 8.270 nan 0.000 0.422 592 T N -1.430 113.136 114.554 0.020 0.000 3.113 592 T HA 0.319 4.669 4.350 -0.001 0.000 0.256 592 T C 0.633 175.336 174.700 0.005 0.000 1.131 592 T CA 0.426 62.534 62.100 0.012 0.000 1.074 592 T CB 0.314 69.192 68.868 0.017 0.000 0.944 592 T HN 0.629 nan 8.240 nan 0.000 0.516 593 A N 0.161 122.984 122.820 0.006 0.000 2.601 593 A HA 0.671 4.990 4.320 -0.001 0.000 0.291 593 A C -0.619 176.963 177.584 -0.003 0.000 1.075 593 A CA -0.860 51.172 52.037 -0.007 0.000 0.671 593 A CB 1.050 20.037 19.000 -0.021 0.000 1.277 593 A HN 0.182 nan 8.150 nan 0.000 0.417 594 S N -0.504 115.197 115.700 0.002 0.000 2.616 594 S HA 0.653 5.123 4.470 -0.001 0.000 0.277 594 S C -0.499 174.081 174.600 -0.034 0.000 1.234 594 S CA -0.442 57.785 58.200 0.044 0.000 1.028 594 S CB 1.338 64.623 63.200 0.143 0.000 0.988 594 S HN 0.927 nan 8.310 nan 0.000 0.522 595 V N 2.820 122.679 119.914 -0.092 0.000 2.525 595 V HA 0.532 4.652 4.120 -0.001 0.000 0.299 595 V C -0.197 175.657 176.094 -0.400 0.000 1.034 595 V CA -0.706 61.386 62.300 -0.347 0.000 0.863 595 V CB 1.591 33.033 31.823 -0.634 0.000 0.999 595 V HN 0.792 nan 8.190 nan 0.000 0.423 596 R N 3.229 123.439 120.500 -0.484 0.000 2.599 596 R HA 0.796 5.135 4.340 -0.001 0.000 0.295 596 R C -0.125 175.893 176.300 -0.470 0.000 0.963 596 R CA -0.477 55.245 56.100 -0.628 0.000 0.883 596 R CB 1.878 31.667 30.300 -0.852 0.000 1.171 596 R HN 0.856 nan 8.270 nan 0.000 0.450 597 A N 2.747 125.317 122.820 -0.415 0.000 2.492 597 A HA 0.017 4.336 4.320 -0.001 0.000 0.254 597 A C 0.302 177.737 177.584 -0.247 0.000 1.091 597 A CA 0.067 51.930 52.037 -0.291 0.000 0.768 597 A CB 0.412 19.283 19.000 -0.215 0.000 1.028 597 A HN 0.985 nan 8.150 nan 0.000 0.498 598 D N 1.143 121.427 120.400 -0.194 0.000 2.269 598 D HA 0.013 4.652 4.640 -0.001 0.000 0.220 598 D C 1.282 177.517 176.300 -0.109 0.000 0.962 598 D CA 1.584 55.495 54.000 -0.148 0.000 0.884 598 D CB 0.222 40.946 40.800 -0.127 0.000 1.023 598 D HN 0.674 nan 8.370 nan 0.000 0.484 599 T N -2.932 111.570 114.554 -0.086 0.000 2.893 599 T HA 0.322 4.671 4.350 -0.001 0.000 0.279 599 T C 0.022 174.702 174.700 -0.033 0.000 0.991 599 T CA -0.770 61.315 62.100 -0.026 0.000 0.950 599 T CB 0.235 69.100 68.868 -0.005 0.000 1.223 599 T HN -0.031 nan 8.240 nan 0.000 0.585 600 Y N -0.472 119.806 120.300 -0.036 0.000 2.712 600 Y HA 0.312 4.862 4.550 0.000 0.000 0.333 600 Y C 0.588 176.494 175.900 0.009 0.000 1.225 600 Y CA 0.014 58.100 58.100 -0.022 0.000 1.499 600 Y CB 0.170 38.621 38.460 -0.015 0.000 1.288 600 Y HN 0.691 nan 8.280 nan 0.000 0.575 601 C N 4.998 124.398 119.300 0.166 0.000 2.396 601 C HA 0.483 4.943 4.460 -0.001 0.000 0.321 601 C C -0.317 174.774 174.990 0.168 0.000 1.233 601 C CA -1.323 57.782 59.018 0.145 0.000 1.440 601 C CB 0.669 28.471 27.740 0.102 0.000 2.110 601 C HN 0.728 nan 8.230 nan 0.000 0.473 602 R N 3.503 124.106 120.500 0.171 0.000 2.215 602 R HA 0.699 5.039 4.340 -0.001 0.000 0.337 602 R C -0.954 175.412 176.300 0.109 0.000 1.010 602 R CA -0.135 56.019 56.100 0.090 0.000 0.871 602 R CB 0.641 31.137 30.300 0.326 0.000 1.134 602 R HN 0.621 nan 8.270 nan 0.000 0.477 603 L N 2.508 123.693 121.223 -0.063 0.000 2.319 603 L HA 0.555 4.895 4.340 -0.001 0.000 0.267 603 L C -0.853 176.010 176.870 -0.011 0.000 1.011 603 L CA -1.272 53.650 54.840 0.137 0.000 0.818 603 L CB 1.409 43.646 42.059 0.298 0.000 1.316 603 L HN 0.423 nan 8.230 nan 0.000 0.432 604 Y N 0.096 120.617 120.300 0.369 0.000 2.341 604 Y HA 0.351 4.900 4.550 -0.001 0.000 0.338 604 Y C 0.442 176.530 175.900 0.313 0.000 0.965 604 Y CA -0.562 57.742 58.100 0.339 0.000 1.108 604 Y CB 2.164 40.805 38.460 0.301 0.000 1.180 604 Y HN 0.541 nan 8.280 nan 0.000 0.458 605 S N 3.456 119.331 115.700 0.292 0.000 2.654 605 S HA 0.785 5.255 4.470 -0.001 0.000 0.283 605 S C -1.252 173.386 174.600 0.064 0.000 1.180 605 S CA -0.704 57.486 58.200 -0.017 0.000 1.021 605 S CB 1.861 64.929 63.200 -0.220 0.000 1.018 605 S HN 0.557 nan 8.310 nan 0.000 0.532 606 L N 2.195 123.385 121.223 -0.055 0.000 2.439 606 L HA 0.579 4.919 4.340 -0.001 0.000 0.270 606 L C -0.055 176.765 176.870 -0.083 0.000 0.972 606 L CA -0.151 54.707 54.840 0.030 0.000 0.836 606 L CB 1.979 44.161 42.059 0.204 0.000 1.255 606 L HN 1.024 nan 8.230 nan 0.000 0.404 607 S N 3.069 118.750 115.700 -0.032 0.000 2.603 607 S HA 0.233 4.702 4.470 -0.001 0.000 0.268 607 S C 1.173 175.763 174.600 -0.018 0.000 1.317 607 S CA 0.032 58.206 58.200 -0.043 0.000 1.012 607 S CB 1.503 64.701 63.200 -0.003 0.000 0.926 607 S HN 0.753 nan 8.310 nan 0.000 0.539 608 V N 1.115 121.004 119.914 -0.042 0.000 2.343 608 V HA -0.167 3.953 4.120 -0.001 0.000 0.247 608 V C 1.736 177.890 176.094 0.100 0.000 1.051 608 V CA 2.487 64.785 62.300 -0.003 0.000 1.036 608 V CB -1.016 30.786 31.823 -0.035 0.000 0.654 608 V HN 0.941 nan 8.190 nan 0.000 0.451 609 D N 0.228 120.665 120.400 0.061 0.000 2.117 609 D HA -0.130 4.509 4.640 -0.001 0.000 0.197 609 D C 2.026 178.372 176.300 0.076 0.000 0.987 609 D CA 1.388 55.427 54.000 0.064 0.000 0.829 609 D CB -0.435 40.389 40.800 0.041 0.000 0.961 609 D HN 0.460 nan 8.370 nan 0.000 0.460 610 N N 0.028 118.775 118.700 0.079 0.000 2.188 610 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 610 N C 1.644 177.222 175.510 0.113 0.000 1.018 610 N CA 0.261 53.358 53.050 0.077 0.000 0.858 610 N CB -0.503 38.022 38.487 0.062 0.000 0.989 610 N HN 0.180 nan 8.380 nan 0.000 0.426 611 F N 2.560 122.486 119.950 -0.040 0.000 2.046 611 F HA -0.168 4.359 4.527 -0.001 0.000 0.297 611 F C 1.967 177.748 175.800 -0.032 0.000 1.123 611 F CA 1.489 59.445 58.000 -0.072 0.000 1.199 611 F CB -0.401 38.505 39.000 -0.156 0.000 0.972 611 F HN -0.003 nan 8.300 nan 0.000 0.474 612 N N 0.499 119.246 118.700 0.079 0.000 2.166 612 N HA -0.212 4.527 4.740 -0.001 0.000 0.186 612 N C 1.928 177.416 175.510 -0.037 0.000 1.019 612 N CA 1.445 54.472 53.050 -0.037 0.000 0.856 612 N CB -0.594 37.930 38.487 0.061 0.000 0.993 612 N HN 0.585 nan 8.380 nan 0.000 0.426 613 E N 0.838 121.043 120.200 0.008 0.000 2.051 613 E HA -0.120 4.230 4.350 -0.001 0.000 0.192 613 E C 1.766 178.381 176.600 0.025 0.000 0.991 613 E CA 0.958 57.368 56.400 0.016 0.000 0.799 613 E CB 0.173 29.890 29.700 0.028 0.000 0.748 613 E HN 0.003 nan 8.360 nan 0.000 0.449 614 V N 1.301 121.236 119.914 0.035 0.000 2.358 614 V HA -0.237 3.882 4.120 -0.001 0.000 0.246 614 V C 2.370 178.568 176.094 0.174 0.000 1.047 614 V CA 1.392 63.764 62.300 0.119 0.000 1.035 614 V CB -0.367 31.515 31.823 0.098 0.000 0.658 614 V HN 0.357 nan 8.190 nan 0.000 0.452 615 L N -0.339 120.891 121.223 0.013 0.000 2.465 615 L HA -0.107 4.233 4.340 -0.001 0.000 0.224 615 L C 2.395 179.258 176.870 -0.011 0.000 1.145 615 L CA 0.903 55.735 54.840 -0.013 0.000 0.834 615 L CB -0.608 41.304 42.059 -0.246 0.000 0.944 615 L HN 0.426 nan 8.230 nan 0.000 0.451 616 E N 0.291 120.482 120.200 -0.014 0.000 2.118 616 E HA -0.285 4.065 4.350 -0.001 0.000 0.195 616 E C 1.950 178.510 176.600 -0.066 0.000 0.992 616 E CA 1.449 57.831 56.400 -0.031 0.000 0.804 616 E CB 0.070 29.757 29.700 -0.023 0.000 0.741 616 E HN 0.491 nan 8.360 nan 0.000 0.458 617 E N -0.521 119.630 120.200 -0.083 0.000 2.250 617 E HA -0.060 4.289 4.350 -0.001 0.000 0.192 617 E C -0.137 176.134 176.600 -0.549 0.000 0.986 617 E CA 0.332 56.550 56.400 -0.305 0.000 0.849 617 E CB 0.407 29.907 29.700 -0.333 0.000 0.797 617 E HN 0.208 nan 8.360 nan 0.000 0.482 618 Y N 0.142 120.469 120.300 0.045 0.000 2.495 618 Y HA 0.274 4.823 4.550 -0.000 0.000 0.362 618 Y C -1.974 173.894 175.900 -0.054 0.000 0.956 618 Y CA -2.046 56.061 58.100 0.012 0.000 1.127 618 Y CB 1.222 39.740 38.460 0.096 0.000 1.173 618 Y HN 0.117 nan 8.280 nan 0.000 0.639 619 P HA -0.173 nan 4.420 nan 0.000 0.220 619 P C 1.396 178.690 177.300 -0.009 0.000 1.148 619 P CA 1.495 64.590 63.100 -0.008 0.000 0.803 619 P CB 0.358 32.044 31.700 -0.023 0.000 0.782 620 M N -1.887 117.704 119.600 -0.015 0.000 2.476 620 M HA 0.028 4.507 4.480 -0.001 0.000 0.262 620 M C 1.780 178.045 176.300 -0.058 0.000 1.079 620 M CA 0.959 56.242 55.300 -0.028 0.000 1.104 620 M CB -1.238 31.345 32.600 -0.029 0.000 1.409 620 M HN -0.031 nan 8.290 nan 0.000 0.467 621 M N -0.594 118.938 119.600 -0.114 0.000 2.460 621 M HA -0.080 4.400 4.480 -0.001 0.000 0.263 621 M C 1.984 178.324 176.300 0.066 0.000 1.071 621 M CA 0.985 56.167 55.300 -0.196 0.000 1.096 621 M CB -1.284 30.938 32.600 -0.630 0.000 1.408 621 M HN 0.302 nan 8.290 nan 0.000 0.463 622 R N 0.368 120.925 120.500 0.096 0.000 2.127 622 R HA -0.172 4.168 4.340 -0.001 0.000 0.238 622 R C 2.285 178.738 176.300 0.255 0.000 1.134 622 R CA 1.456 57.684 56.100 0.214 0.000 0.975 622 R CB -0.162 30.183 30.300 0.075 0.000 0.865 622 R HN 0.293 nan 8.270 nan 0.000 0.447 623 R N 0.017 120.585 120.500 0.113 0.000 2.105 623 R HA -0.161 4.178 4.340 -0.001 0.000 0.239 623 R C 2.054 178.392 176.300 0.063 0.000 1.135 623 R CA 1.540 57.687 56.100 0.078 0.000 0.967 623 R CB -0.303 30.011 30.300 0.023 0.000 0.861 623 R HN 0.309 nan 8.270 nan 0.000 0.442 624 A N 0.445 123.255 122.820 -0.015 0.000 1.892 624 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 624 A C 1.932 179.465 177.584 -0.086 0.000 1.188 624 A CA 1.594 53.545 52.037 -0.145 0.000 0.631 624 A CB -0.788 17.988 19.000 -0.373 0.000 0.822 624 A HN 0.400 nan 8.150 nan 0.000 0.447 625 F N -0.023 120.032 119.950 0.174 0.000 2.206 625 F HA -0.054 4.473 4.527 -0.001 0.000 0.298 625 F C 2.398 178.304 175.800 0.178 0.000 1.090 625 F CA 1.479 59.615 58.000 0.226 0.000 1.323 625 F CB -0.489 38.672 39.000 0.268 0.000 1.028 625 F HN 0.273 nan 8.300 nan 0.000 0.492 626 E N -0.204 120.185 120.200 0.316 0.000 2.110 626 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 626 E C 2.129 178.808 176.600 0.132 0.000 0.988 626 E CA 1.748 58.267 56.400 0.198 0.000 0.804 626 E CB -0.365 29.428 29.700 0.154 0.000 0.745 626 E HN 0.288 nan 8.360 nan 0.000 0.458 627 T N 0.698 115.314 114.554 0.103 0.000 2.684 627 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 627 T C 2.074 176.809 174.700 0.058 0.000 1.036 627 T CA 1.228 63.363 62.100 0.058 0.000 1.148 627 T CB -0.254 68.629 68.868 0.025 0.000 0.863 627 T HN -0.017 nan 8.240 nan 0.000 0.436 628 V N 1.573 121.538 119.914 0.084 0.000 2.295 628 V HA -0.164 3.956 4.120 -0.001 0.000 0.246 628 V C 2.868 179.016 176.094 0.089 0.000 1.049 628 V CA 1.715 64.056 62.300 0.068 0.000 1.024 628 V CB -1.199 30.679 31.823 0.091 0.000 0.648 628 V HN 0.537 nan 8.190 nan 0.000 0.447 629 A N -0.154 122.748 122.820 0.137 0.000 1.902 629 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 629 A C 2.179 179.806 177.584 0.071 0.000 1.181 629 A CA 2.005 54.109 52.037 0.111 0.000 0.623 629 A CB -0.569 18.507 19.000 0.126 0.000 0.818 629 A HN 0.505 nan 8.150 nan 0.000 0.443 630 I N -0.087 120.523 120.570 0.067 0.000 2.226 630 I HA -0.248 3.922 4.170 -0.001 0.000 0.245 630 I C 1.877 178.013 176.117 0.031 0.000 1.100 630 I CA 1.520 62.847 61.300 0.046 0.000 1.374 630 I CB -0.419 37.607 38.000 0.043 0.000 1.057 630 I HN 0.254 nan 8.210 nan 0.000 0.413 631 D N 0.679 121.095 120.400 0.028 0.000 2.117 631 D HA -0.148 4.492 4.640 -0.001 0.000 0.197 631 D C 2.363 178.669 176.300 0.011 0.000 0.987 631 D CA 1.247 55.255 54.000 0.013 0.000 0.829 631 D CB -0.215 40.587 40.800 0.003 0.000 0.961 631 D HN 0.301 nan 8.370 nan 0.000 0.460 632 R N 0.013 120.523 120.500 0.018 0.000 2.090 632 R HA 0.061 4.400 4.340 -0.001 0.000 0.228 632 R C 2.558 178.868 176.300 0.016 0.000 1.110 632 R CA 0.406 56.515 56.100 0.015 0.000 0.973 632 R CB -0.272 30.043 30.300 0.025 0.000 0.869 632 R HN 0.187 nan 8.270 nan 0.000 0.440 633 L N 0.551 121.788 121.223 0.024 0.000 2.083 633 L HA -0.206 4.133 4.340 -0.001 0.000 0.209 633 L C 2.066 178.944 176.870 0.013 0.000 1.083 633 L CA 1.393 56.245 54.840 0.020 0.000 0.752 633 L CB -0.404 41.671 42.059 0.026 0.000 0.899 633 L HN 0.186 nan 8.230 nan 0.000 0.433 634 D N 0.004 120.412 120.400 0.012 0.000 2.144 634 D HA -0.202 4.438 4.640 -0.001 0.000 0.199 634 D C 2.398 178.700 176.300 0.003 0.000 0.984 634 D CA 1.701 55.706 54.000 0.008 0.000 0.834 634 D CB 0.219 41.023 40.800 0.007 0.000 0.955 634 D HN 0.127 nan 8.370 nan 0.000 0.465 635 R N 0.221 120.722 120.500 0.001 0.000 2.092 635 R HA 0.109 4.448 4.340 -0.001 0.000 0.231 635 R C 1.638 177.936 176.300 -0.004 0.000 1.119 635 R CA 1.231 57.330 56.100 -0.003 0.000 0.970 635 R CB -1.429 28.866 30.300 -0.007 0.000 0.864 635 R HN 0.309 nan 8.270 nan 0.000 0.440 636 I N 0.000 120.569 120.570 -0.001 0.000 2.984 636 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 636 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 636 I CB 0.000 38.001 38.000 0.001 0.000 1.214 636 I HN 0.000 nan 8.210 nan 0.000 0.494