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 1o7d_1_C DATA FIRST_RESID 431 DATA SEQUENCE GDSAPLNEAM AVLQHHDAVS GTSRQHVAND YARQLSEGWR PCEVLMSNAL DATA SEQUENCE AHLSGLKEDF AFCRKLNISI CPLTQTAERF QVIVYNPLGR KVDWMVRLPV DATA SEQUENCE SKHVYLVKDP GGKIVPSDVV TIPSSDSQXX XXELLFSALV PAVGFSIYSV DATA SEQUENCE SQMPN 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 431 G HA2 0.000 nan 3.960 nan 0.000 0.244 431 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 431 G C 0.000 174.879 174.900 -0.036 0.000 0.946 431 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 432 D N 1.412 121.787 120.400 -0.043 0.000 2.593 432 D HA 0.472 5.112 4.640 -0.000 0.000 0.251 432 D C 1.354 177.616 176.300 -0.063 0.000 1.140 432 D CA -0.078 53.894 54.000 -0.046 0.000 0.855 432 D CB 2.138 42.919 40.800 -0.032 0.000 1.267 432 D HN 0.292 nan 8.370 nan 0.000 0.532 433 S N 2.050 117.708 115.700 -0.070 0.000 2.558 433 S HA 0.097 4.567 4.470 -0.000 0.000 0.217 433 S C 1.836 176.394 174.600 -0.071 0.000 0.975 433 S CA 0.500 58.647 58.200 -0.089 0.000 0.912 433 S CB 0.207 63.350 63.200 -0.095 0.000 0.776 433 S HN 0.396 nan 8.310 nan 0.000 0.526 434 A N 3.778 126.568 122.820 -0.051 0.000 1.877 434 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 434 A C 0.512 178.077 177.584 -0.031 0.000 1.186 434 A CA 1.468 53.483 52.037 -0.037 0.000 0.620 434 A CB -1.752 17.232 19.000 -0.027 0.000 0.822 434 A HN 0.603 nan 8.150 nan 0.000 0.443 435 P HA -0.161 nan 4.420 nan 0.000 0.215 435 P C 1.625 178.917 177.300 -0.012 0.000 1.153 435 P CA 1.190 64.282 63.100 -0.013 0.000 0.853 435 P CB -0.137 31.558 31.700 -0.008 0.000 0.788 436 L N 0.292 121.492 121.223 -0.038 0.000 2.109 436 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 436 L C 2.227 179.068 176.870 -0.049 0.000 1.086 436 L CA 1.796 56.606 54.840 -0.049 0.000 0.760 436 L CB -1.685 40.291 42.059 -0.139 0.000 0.910 436 L HN -0.141 nan 8.230 nan 0.000 0.437 437 N N -0.488 118.179 118.700 -0.056 0.000 2.223 437 N HA -0.251 4.489 4.740 -0.000 0.000 0.185 437 N C 1.904 177.399 175.510 -0.025 0.000 1.016 437 N CA 1.521 54.543 53.050 -0.047 0.000 0.863 437 N CB -0.050 38.409 38.487 -0.046 0.000 0.983 437 N HN 0.528 nan 8.380 nan 0.000 0.429 438 E N -0.684 119.507 120.200 -0.015 0.000 2.046 438 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 438 E C 1.791 178.396 176.600 0.009 0.000 0.982 438 E CA 0.917 57.316 56.400 -0.002 0.000 0.800 438 E CB -0.170 29.530 29.700 0.001 0.000 0.756 438 E HN 0.489 nan 8.360 nan 0.000 0.449 439 A N 0.858 123.689 122.820 0.018 0.000 1.930 439 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 439 A C 2.121 179.719 177.584 0.024 0.000 1.175 439 A CA 1.126 53.186 52.037 0.039 0.000 0.627 439 A CB -0.327 18.712 19.000 0.064 0.000 0.815 439 A HN 0.263 nan 8.150 nan 0.000 0.443 440 M N -0.468 119.137 119.600 0.009 0.000 2.296 440 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 440 M C 2.402 178.694 176.300 -0.014 0.000 1.064 440 M CA 1.378 56.676 55.300 -0.005 0.000 1.109 440 M CB -1.257 31.331 32.600 -0.020 0.000 1.396 440 M HN 0.513 nan 8.290 nan 0.000 0.430 441 A N -0.317 122.499 122.820 -0.007 0.000 1.872 441 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 441 A C 2.336 179.920 177.584 0.001 0.000 1.187 441 A CA 1.461 53.497 52.037 -0.002 0.000 0.614 441 A CB -0.909 18.093 19.000 0.003 0.000 0.826 441 A HN 0.261 nan 8.150 nan 0.000 0.442 442 V N 0.565 120.482 119.914 0.005 0.000 2.252 442 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 442 V C 2.469 178.518 176.094 -0.076 0.000 1.056 442 V CA 2.077 64.382 62.300 0.008 0.000 1.022 442 V CB -0.907 30.951 31.823 0.058 0.000 0.641 442 V HN 0.579 nan 8.190 nan 0.000 0.445 443 L N 0.004 121.152 121.223 -0.126 0.000 2.450 443 L HA -0.157 4.183 4.340 -0.000 0.000 0.224 443 L C 2.398 179.167 176.870 -0.168 0.000 1.149 443 L CA 0.820 55.505 54.840 -0.259 0.000 0.816 443 L CB -0.531 41.428 42.059 -0.167 0.000 0.932 443 L HN 0.416 nan 8.230 nan 0.000 0.449 444 Q N -1.199 118.557 119.800 -0.073 0.000 2.451 444 Q HA -0.035 4.305 4.340 -0.000 0.000 0.206 444 Q C 0.625 176.618 176.000 -0.011 0.000 0.947 444 Q CA 0.250 56.030 55.803 -0.038 0.000 0.937 444 Q CB -0.393 28.338 28.738 -0.012 0.000 1.025 444 Q HN 0.497 nan 8.270 nan 0.000 0.511 445 H N 1.337 120.338 119.070 -0.115 0.000 2.889 445 H HA -0.114 4.442 4.556 0.000 0.000 0.383 445 H C 1.506 176.792 175.328 -0.069 0.000 1.433 445 H CA 1.194 57.181 56.048 -0.101 0.000 1.461 445 H CB 0.607 30.265 29.762 -0.173 0.000 1.475 445 H HN 0.209 nan 8.280 nan 0.000 0.611 446 H N -0.154 118.367 119.070 -0.915 0.000 2.553 446 H HA 0.077 4.633 4.556 -0.000 0.000 0.265 446 H C -0.039 175.120 175.328 -0.281 0.000 0.964 446 H CA 0.511 56.265 56.048 -0.489 0.000 1.156 446 H CB 0.520 30.039 29.762 -0.405 0.000 1.411 446 H HN 0.550 nan 8.280 nan 0.000 0.558 447 D N 0.464 120.672 120.400 -0.319 0.000 2.433 447 D HA 0.268 4.908 4.640 -0.000 0.000 0.211 447 D C 1.652 178.025 176.300 0.122 0.000 1.114 447 D CA 0.423 54.452 54.000 0.047 0.000 0.837 447 D CB 0.885 41.790 40.800 0.175 0.000 0.984 447 D HN 0.428 nan 8.370 nan 0.000 0.505 448 A N 0.573 123.385 122.820 -0.013 0.000 1.974 448 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 448 A C 2.040 179.500 177.584 -0.208 0.000 1.479 448 A CA 0.484 52.318 52.037 -0.337 0.000 0.615 448 A CB -0.922 17.526 19.000 -0.920 0.000 1.130 448 A HN 0.043 nan 8.150 nan 0.000 0.497 449 V N 1.584 121.382 119.914 -0.194 0.000 2.594 449 V HA -0.183 3.937 4.120 -0.000 0.000 0.253 449 V C 2.545 178.609 176.094 -0.051 0.000 1.069 449 V CA 2.867 65.103 62.300 -0.105 0.000 1.082 449 V CB -0.677 31.095 31.823 -0.085 0.000 0.680 449 V HN 0.765 nan 8.190 nan 0.000 0.469 450 S N 0.068 115.743 115.700 -0.042 0.000 2.507 450 S HA 0.091 4.561 4.470 -0.000 0.000 0.235 450 S C 1.701 176.303 174.600 0.004 0.000 0.988 450 S CA 0.787 58.979 58.200 -0.013 0.000 0.944 450 S CB -0.392 62.804 63.200 -0.006 0.000 0.762 450 S HN 1.703 nan 8.310 nan 0.000 0.526 451 G N 1.663 110.469 108.800 0.009 0.000 2.198 451 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 451 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 451 G C 0.435 175.362 174.900 0.045 0.000 1.025 451 G CA 0.613 45.733 45.100 0.034 0.000 0.769 451 G HN 1.135 nan 8.290 nan 0.000 0.507 452 T N -1.908 112.677 114.554 0.052 0.000 3.251 452 T HA 0.607 4.957 4.350 -0.000 0.000 0.259 452 T C 0.872 175.612 174.700 0.068 0.000 0.998 452 T CA 0.659 62.791 62.100 0.054 0.000 0.905 452 T CB 0.313 69.212 68.868 0.051 0.000 1.067 452 T HN 1.302 nan 8.240 nan 0.000 0.569 453 S N 0.115 115.864 115.700 0.083 0.000 2.689 453 S HA 0.682 5.152 4.470 -0.000 0.000 0.306 453 S C -0.055 174.551 174.600 0.011 0.000 1.104 453 S CA -1.283 56.953 58.200 0.060 0.000 0.973 453 S CB 1.613 64.890 63.200 0.128 0.000 1.121 453 S HN 0.364 nan 8.310 nan 0.000 0.523 454 R N 0.331 120.798 120.500 -0.055 0.000 2.738 454 R HA 0.118 4.458 4.340 -0.000 0.000 0.268 454 R C 1.374 177.638 176.300 -0.060 0.000 1.062 454 R CA -0.344 55.732 56.100 -0.040 0.000 1.158 454 R CB 0.144 30.433 30.300 -0.019 0.000 1.046 454 R HN 0.768 nan 8.270 nan 0.000 0.493 455 Q N 1.614 121.435 119.800 0.035 0.000 2.077 455 Q HA -0.252 4.088 4.340 -0.000 0.000 0.206 455 Q C 1.812 177.836 176.000 0.039 0.000 0.989 455 Q CA 2.541 58.371 55.803 0.044 0.000 0.853 455 Q CB -0.308 28.470 28.738 0.067 0.000 0.907 455 Q HN 0.816 nan 8.270 nan 0.000 0.418 456 H N -2.732 116.310 119.070 -0.047 0.000 2.423 456 H HA 0.012 4.568 4.556 0.000 0.000 0.297 456 H C 1.711 176.963 175.328 -0.127 0.000 1.075 456 H CA 1.178 57.183 56.048 -0.071 0.000 1.342 456 H CB -0.313 29.409 29.762 -0.066 0.000 1.395 456 H HN 0.098 nan 8.280 nan 0.000 0.530 457 V N 1.086 120.639 119.914 -0.603 0.000 2.548 457 V HA -0.129 3.991 4.120 -0.000 0.000 0.249 457 V C 2.761 178.540 176.094 -0.526 0.000 1.055 457 V CA 1.340 63.248 62.300 -0.654 0.000 1.065 457 V CB -0.754 30.660 31.823 -0.681 0.000 0.681 457 V HN 0.756 nan 8.190 nan 0.000 0.462 458 A N 0.280 122.993 122.820 -0.178 0.000 2.015 458 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 458 A C 2.048 179.655 177.584 0.038 0.000 1.163 458 A CA 1.581 53.656 52.037 0.064 0.000 0.646 458 A CB -0.446 18.597 19.000 0.072 0.000 0.806 458 A HN 0.583 nan 8.150 nan 0.000 0.448 459 N N 0.054 118.738 118.700 -0.027 0.000 2.207 459 N HA -0.113 4.627 4.740 -0.000 0.000 0.182 459 N C 1.371 176.867 175.510 -0.024 0.000 1.020 459 N CA 1.593 54.639 53.050 -0.007 0.000 0.858 459 N CB -0.459 38.030 38.487 0.002 0.000 0.991 459 N HN 0.631 nan 8.380 nan 0.000 0.427 460 D N -0.505 119.837 120.400 -0.096 0.000 2.264 460 D HA -0.124 4.516 4.640 -0.000 0.000 0.208 460 D C 1.453 177.724 176.300 -0.049 0.000 0.966 460 D CA 0.741 54.679 54.000 -0.103 0.000 0.864 460 D CB 0.101 40.794 40.800 -0.177 0.000 0.933 460 D HN 0.134 nan 8.370 nan 0.000 0.499 461 Y N 0.603 120.884 120.300 -0.032 0.000 2.133 461 Y HA 0.088 4.638 4.550 0.000 0.000 0.287 461 Y C 2.510 178.403 175.900 -0.011 0.000 1.134 461 Y CA 0.973 59.059 58.100 -0.024 0.000 1.133 461 Y CB -1.045 37.401 38.460 -0.024 0.000 0.987 461 Y HN 0.044 nan 8.280 nan 0.000 0.502 462 A N 0.440 123.355 122.820 0.159 0.000 1.972 462 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 462 A C 2.488 180.092 177.584 0.035 0.000 1.169 462 A CA 2.333 54.412 52.037 0.069 0.000 0.635 462 A CB -1.071 17.947 19.000 0.030 0.000 0.810 462 A HN 0.400 nan 8.150 nan 0.000 0.446 463 R N -0.401 120.118 120.500 0.031 0.000 2.073 463 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 463 R C 2.121 178.440 176.300 0.030 0.000 1.134 463 R CA 1.950 58.057 56.100 0.012 0.000 0.952 463 R CB -1.360 28.940 30.300 0.000 0.000 0.850 463 R HN 0.789 nan 8.270 nan 0.000 0.433 464 Q N -0.008 119.825 119.800 0.056 0.000 2.170 464 Q HA 0.020 4.360 4.340 -0.000 0.000 0.203 464 Q C 2.358 178.410 176.000 0.088 0.000 0.976 464 Q CA 1.489 57.332 55.803 0.067 0.000 0.858 464 Q CB -0.158 28.633 28.738 0.089 0.000 0.907 464 Q HN 0.547 nan 8.270 nan 0.000 0.433 465 L N -0.419 120.867 121.223 0.104 0.000 2.072 465 L HA -0.151 4.189 4.340 -0.000 0.000 0.205 465 L C 2.577 179.561 176.870 0.190 0.000 1.079 465 L CA 0.868 55.807 54.840 0.166 0.000 0.752 465 L CB -0.451 41.699 42.059 0.153 0.000 0.906 465 L HN 0.221 nan 8.230 nan 0.000 0.436 466 S N 0.015 115.732 115.700 0.028 0.000 2.359 466 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 466 S C 1.708 176.338 174.600 0.051 0.000 1.035 466 S CA 1.489 59.651 58.200 -0.065 0.000 1.018 466 S CB -0.110 63.032 63.200 -0.096 0.000 0.876 466 S HN 0.419 nan 8.310 nan 0.000 0.448 467 E N -0.327 119.906 120.200 0.056 0.000 2.409 467 E HA -0.008 4.342 4.350 -0.000 0.000 0.198 467 E C 1.817 178.464 176.600 0.079 0.000 1.024 467 E CA 0.569 57.002 56.400 0.055 0.000 0.861 467 E CB -0.242 29.477 29.700 0.032 0.000 0.788 467 E HN 0.656 nan 8.360 nan 0.000 0.521 468 G N -0.332 108.547 108.800 0.133 0.000 2.662 468 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.212 468 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.212 468 G C 0.744 175.703 174.900 0.099 0.000 1.141 468 G CA -0.298 44.860 45.100 0.097 0.000 0.797 468 G HN 0.212 nan 8.290 nan 0.000 0.531 469 W N 1.193 122.441 121.300 -0.087 0.000 2.467 469 W HA 0.142 4.802 4.660 0.000 0.000 0.275 469 W C 2.871 179.284 176.519 -0.177 0.000 1.239 469 W CA 1.331 58.597 57.345 -0.132 0.000 1.266 469 W CB -0.112 29.276 29.460 -0.120 0.000 1.112 469 W HN 0.244 nan 8.180 nan 0.000 0.576 470 R N 0.462 121.014 120.500 0.087 0.000 2.064 470 R HA -0.081 4.259 4.340 -0.000 0.000 0.228 470 R C -0.104 176.165 176.300 -0.052 0.000 1.144 470 R CA 1.854 57.953 56.100 -0.002 0.000 0.932 470 R CB -2.566 27.743 30.300 0.015 0.000 0.833 470 R HN 0.105 nan 8.270 nan 0.000 0.429 471 P HA -0.138 nan 4.420 nan 0.000 0.217 471 P C 1.203 178.449 177.300 -0.090 0.000 1.148 471 P CA 1.148 64.219 63.100 -0.049 0.000 0.828 471 P CB -0.259 31.419 31.700 -0.035 0.000 0.783 472 C N -0.315 118.903 119.300 -0.137 0.000 2.466 472 C HA -0.102 4.358 4.460 -0.000 0.000 0.278 472 C C 2.482 177.321 174.990 -0.251 0.000 1.288 472 C CA 1.081 59.977 59.018 -0.203 0.000 1.722 472 C CB -1.471 26.097 27.740 -0.287 0.000 2.017 472 C HN 0.380 nan 8.230 nan 0.000 0.488 473 E N 0.113 120.097 120.200 -0.359 0.000 2.347 473 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 473 E C 1.830 178.344 176.600 -0.143 0.000 1.008 473 E CA 0.896 56.959 56.400 -0.562 0.000 0.852 473 E CB -0.238 28.625 29.700 -1.395 0.000 0.783 473 E HN 0.467 nan 8.360 nan 0.000 0.505 474 V N 1.486 121.347 119.914 -0.088 0.000 2.323 474 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 474 V C 2.295 178.390 176.094 0.001 0.000 1.041 474 V CA 1.370 63.673 62.300 0.005 0.000 1.025 474 V CB -0.398 31.422 31.823 -0.004 0.000 0.656 474 V HN 0.192 nan 8.190 nan 0.000 0.451 475 L N -0.521 120.675 121.223 -0.046 0.000 2.079 475 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 475 L C 2.316 179.155 176.870 -0.050 0.000 1.081 475 L CA 2.050 56.860 54.840 -0.050 0.000 0.752 475 L CB -0.378 41.634 42.059 -0.080 0.000 0.896 475 L HN 0.249 nan 8.230 nan 0.000 0.433 476 M N -2.034 117.530 119.600 -0.060 0.000 2.229 476 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 476 M C 2.241 178.492 176.300 -0.081 0.000 1.063 476 M CA 1.341 56.607 55.300 -0.057 0.000 1.114 476 M CB -0.323 32.288 32.600 0.018 0.000 1.387 476 M HN 0.204 nan 8.290 nan 0.000 0.420 477 S N 0.807 116.515 115.700 0.013 0.000 2.345 477 S HA -0.079 4.391 4.470 -0.000 0.000 0.220 477 S C 1.604 176.213 174.600 0.016 0.000 1.031 477 S CA 1.158 59.345 58.200 -0.022 0.000 0.996 477 S CB -0.404 62.941 63.200 0.243 0.000 0.882 477 S HN 0.466 nan 8.310 nan 0.000 0.445 478 N N 2.360 121.097 118.700 0.062 0.000 2.104 478 N HA -0.082 4.658 4.740 -0.000 0.000 0.190 478 N C 1.850 177.404 175.510 0.074 0.000 1.024 478 N CA 1.365 54.463 53.050 0.080 0.000 0.853 478 N CB -0.815 37.700 38.487 0.045 0.000 1.008 478 N HN 0.408 nan 8.380 nan 0.000 0.424 479 A N 1.726 124.557 122.820 0.017 0.000 1.873 479 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 479 A C 2.452 180.081 177.584 0.074 0.000 1.193 479 A CA 1.291 53.353 52.037 0.042 0.000 0.629 479 A CB -0.930 18.061 19.000 -0.014 0.000 0.826 479 A HN 0.228 nan 8.150 nan 0.000 0.447 480 L N -0.966 120.207 121.223 -0.084 0.000 2.005 480 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 480 L C 3.147 180.041 176.870 0.040 0.000 1.072 480 L CA 1.086 55.823 54.840 -0.172 0.000 0.744 480 L CB -0.783 40.874 42.059 -0.669 0.000 0.895 480 L HN 0.441 nan 8.230 nan 0.000 0.433 481 A N -0.253 122.672 122.820 0.175 0.000 1.903 481 A HA -0.347 3.973 4.320 -0.000 0.000 0.219 481 A C 2.138 179.846 177.584 0.207 0.000 1.191 481 A CA 2.419 54.648 52.037 0.319 0.000 0.638 481 A CB -0.984 18.218 19.000 0.337 0.000 0.823 481 A HN 0.564 nan 8.150 nan 0.000 0.451 482 H N -0.237 118.899 119.070 0.109 0.000 2.293 482 H HA 0.006 4.562 4.556 -0.000 0.000 0.300 482 H C 1.769 177.167 175.328 0.116 0.000 1.082 482 H CA 2.027 58.132 56.048 0.094 0.000 1.308 482 H CB -0.310 29.495 29.762 0.073 0.000 1.375 482 H HN 0.351 nan 8.280 nan 0.000 0.495 483 L N -0.223 121.076 121.223 0.127 0.000 2.131 483 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 483 L C 2.306 179.289 176.870 0.189 0.000 1.092 483 L CA 1.561 56.492 54.840 0.150 0.000 0.759 483 L CB -0.345 41.935 42.059 0.368 0.000 0.903 483 L HN 0.463 nan 8.230 nan 0.000 0.435 484 S N -2.049 113.755 115.700 0.174 0.000 2.526 484 S HA 0.236 4.706 4.470 -0.000 0.000 0.220 484 S C 1.603 176.261 174.600 0.096 0.000 1.017 484 S CA 0.372 58.673 58.200 0.169 0.000 0.930 484 S CB 0.988 64.264 63.200 0.126 0.000 0.856 484 S HN 0.451 nan 8.310 nan 0.000 0.497 485 G N 1.586 110.430 108.800 0.074 0.000 2.245 485 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 485 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 485 G C 0.104 175.035 174.900 0.052 0.000 0.985 485 G CA 0.396 45.526 45.100 0.049 0.000 0.625 485 G HN 0.824 nan 8.290 nan 0.000 0.536 486 L N 0.497 121.762 121.223 0.069 0.000 2.578 486 L HA 0.446 4.786 4.340 -0.000 0.000 0.279 486 L C 1.910 178.753 176.870 -0.046 0.000 1.227 486 L CA 1.488 56.337 54.840 0.014 0.000 0.900 486 L CB 0.415 42.494 42.059 0.033 0.000 1.144 486 L HN 0.404 nan 8.230 nan 0.000 0.496 487 K N 3.338 123.691 120.400 -0.078 0.000 2.243 487 K HA 0.029 4.349 4.320 -0.000 0.000 0.201 487 K C 0.739 177.239 176.600 -0.166 0.000 1.051 487 K CA 0.823 57.058 56.287 -0.087 0.000 0.970 487 K CB -0.582 31.888 32.500 -0.051 0.000 0.755 487 K HN 0.769 nan 8.250 nan 0.000 0.465 488 E N 1.818 121.867 120.200 -0.252 0.000 2.418 488 E HA 0.212 4.562 4.350 -0.000 0.000 0.261 488 E C -0.860 175.452 176.600 -0.480 0.000 1.070 488 E CA -0.062 56.154 56.400 -0.307 0.000 0.931 488 E CB 0.537 30.064 29.700 -0.289 0.000 0.954 488 E HN 0.411 nan 8.360 nan 0.000 0.439 489 D N 1.900 122.130 120.400 -0.284 0.000 2.317 489 D HA 0.159 4.799 4.640 -0.000 0.000 0.252 489 D C -0.364 175.796 176.300 -0.232 0.000 1.174 489 D CA -0.110 53.766 54.000 -0.206 0.000 0.866 489 D CB 0.168 40.938 40.800 -0.050 0.000 1.127 489 D HN 0.181 nan 8.370 nan 0.000 0.467 490 F N 1.294 121.235 119.950 -0.015 0.000 2.426 490 F HA 0.508 5.035 4.527 -0.000 0.000 0.309 490 F C 1.099 176.860 175.800 -0.066 0.000 1.246 490 F CA -0.330 57.617 58.000 -0.087 0.000 1.229 490 F CB 0.462 39.373 39.000 -0.147 0.000 1.255 490 F HN 0.302 nan 8.300 nan 0.000 0.558 491 A N 0.186 123.021 122.820 0.025 0.000 2.608 491 A HA 0.741 5.061 4.320 -0.000 0.000 0.292 491 A C -1.976 175.503 177.584 -0.175 0.000 1.066 491 A CA -0.674 51.396 52.037 0.055 0.000 0.676 491 A CB 0.713 19.747 19.000 0.056 0.000 1.277 491 A HN 0.433 nan 8.150 nan 0.000 0.413 492 F N -0.808 119.190 119.950 0.081 0.000 2.532 492 F HA 0.601 5.128 4.527 -0.000 0.000 0.321 492 F C 0.835 176.669 175.800 0.056 0.000 1.089 492 F CA -0.347 57.700 58.000 0.079 0.000 0.926 492 F CB 1.767 40.831 39.000 0.106 0.000 1.168 492 F HN 0.925 nan 8.300 nan 0.000 0.459 493 C N 3.341 122.762 119.300 0.201 0.000 2.184 493 C HA 0.553 5.013 4.460 -0.000 0.000 0.328 493 C C 1.510 176.575 174.990 0.126 0.000 1.081 493 C CA -0.490 58.596 59.018 0.113 0.000 1.533 493 C CB -0.610 27.155 27.740 0.041 0.000 1.905 493 C HN 0.969 nan 8.230 nan 0.000 0.439 494 R N 0.869 121.427 120.500 0.096 0.000 2.189 494 R HA -0.033 4.307 4.340 -0.000 0.000 0.218 494 R C 1.276 177.564 176.300 -0.019 0.000 1.074 494 R CA 1.094 57.207 56.100 0.021 0.000 0.991 494 R CB 0.224 30.475 30.300 -0.082 0.000 0.883 494 R HN 0.721 nan 8.270 nan 0.000 0.457 495 K N 0.644 121.040 120.400 -0.006 0.000 2.437 495 K HA 0.171 4.491 4.320 -0.000 0.000 0.205 495 K C 1.125 177.723 176.600 -0.003 0.000 1.026 495 K CA -0.144 56.133 56.287 -0.017 0.000 1.153 495 K CB 0.436 32.922 32.500 -0.024 0.000 0.863 495 K HN 0.106 nan 8.250 nan 0.000 0.502 496 L N 0.973 122.205 121.223 0.016 0.000 2.263 496 L HA -0.258 4.082 4.340 -0.000 0.000 0.216 496 L C 2.025 178.902 176.870 0.011 0.000 1.111 496 L CA 0.930 55.779 54.840 0.016 0.000 0.773 496 L CB -0.623 41.464 42.059 0.046 0.000 0.906 496 L HN 0.361 nan 8.230 nan 0.000 0.439 497 N N 1.332 120.041 118.700 0.015 0.000 2.247 497 N HA -0.218 4.522 4.740 -0.000 0.000 0.189 497 N C 1.170 176.678 175.510 -0.003 0.000 1.009 497 N CA 1.447 54.503 53.050 0.009 0.000 0.872 497 N CB 0.034 38.520 38.487 -0.002 0.000 0.980 497 N HN 0.626 nan 8.380 nan 0.000 0.436 498 I N -6.029 114.536 120.570 -0.009 0.000 3.578 498 I HA 0.380 4.550 4.170 -0.000 0.000 0.321 498 I C -0.499 175.609 176.117 -0.016 0.000 1.510 498 I CA -0.446 60.846 61.300 -0.013 0.000 1.002 498 I CB 0.030 38.021 38.000 -0.015 0.000 1.427 498 I HN -0.197 nan 8.210 nan 0.000 0.575 499 S N 1.492 117.181 115.700 -0.018 0.000 3.867 499 S HA -0.075 4.395 4.470 -0.000 0.000 0.334 499 S C -0.221 174.365 174.600 -0.023 0.000 1.069 499 S CA 0.617 58.803 58.200 -0.024 0.000 0.977 499 S CB -1.854 61.333 63.200 -0.023 0.000 0.889 499 S HN 0.639 nan 8.310 nan 0.000 0.484 500 I N 0.606 121.163 120.570 -0.022 0.000 2.512 500 I HA 0.558 4.728 4.170 -0.000 0.000 0.287 500 I C -0.097 176.006 176.117 -0.023 0.000 1.069 500 I CA -0.613 60.674 61.300 -0.022 0.000 1.056 500 I CB 2.147 40.137 38.000 -0.018 0.000 1.229 500 I HN 0.360 nan 8.210 nan 0.000 0.429 501 C N 8.049 127.330 119.300 -0.032 0.000 3.140 501 C HA 0.303 4.763 4.460 -0.000 0.000 0.374 501 C C -1.945 173.016 174.990 -0.048 0.000 1.055 501 C CA -0.863 58.130 59.018 -0.041 0.000 1.315 501 C CB 0.945 28.646 27.740 -0.066 0.000 1.732 501 C HN 0.597 nan 8.230 nan 0.000 0.532 502 P HA -0.191 nan 4.420 nan 0.000 0.217 502 P C 1.626 178.910 177.300 -0.027 0.000 1.158 502 P CA 1.349 64.439 63.100 -0.016 0.000 0.887 502 P CB 0.150 31.849 31.700 -0.002 0.000 0.792 503 L N -0.348 120.840 121.223 -0.058 0.000 2.017 503 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 503 L C 2.004 178.761 176.870 -0.189 0.000 1.073 503 L CA 2.667 57.452 54.840 -0.093 0.000 0.745 503 L CB -1.875 40.108 42.059 -0.127 0.000 0.894 503 L HN 0.071 nan 8.230 nan 0.000 0.432 504 T N -2.862 111.513 114.554 -0.297 0.000 3.148 504 T HA -0.084 4.266 4.350 -0.000 0.000 0.253 504 T C 1.278 175.935 174.700 -0.072 0.000 1.134 504 T CA 0.766 62.624 62.100 -0.403 0.000 1.051 504 T CB -0.343 68.265 68.868 -0.432 0.000 0.959 504 T HN 0.721 nan 8.240 nan 0.000 0.525 505 Q N -0.606 119.185 119.800 -0.015 0.000 2.217 505 Q HA 0.321 4.660 4.340 -0.000 0.000 0.217 505 Q C 0.899 176.946 176.000 0.078 0.000 0.844 505 Q CA -0.096 55.731 55.803 0.040 0.000 0.957 505 Q CB 0.440 29.179 28.738 0.002 0.000 1.127 505 Q HN 0.352 nan 8.270 nan 0.000 0.503 506 T N 0.034 114.652 114.554 0.107 0.000 3.115 506 T HA 0.324 4.674 4.350 -0.000 0.000 0.256 506 T C 0.612 175.422 174.700 0.183 0.000 0.970 506 T CA 0.367 62.536 62.100 0.116 0.000 1.010 506 T CB 0.425 69.337 68.868 0.073 0.000 1.151 506 T HN 0.380 nan 8.240 nan 0.000 0.479 507 A N 1.617 124.587 122.820 0.251 0.000 2.445 507 A HA 0.279 4.599 4.320 -0.000 0.000 0.242 507 A C 0.822 178.624 177.584 0.364 0.000 1.075 507 A CA 0.020 52.254 52.037 0.328 0.000 0.777 507 A CB 0.230 19.507 19.000 0.462 0.000 1.013 507 A HN 0.463 nan 8.150 nan 0.000 0.493 508 E N 0.278 120.598 120.200 0.199 0.000 2.364 508 E HA 0.060 4.410 4.350 -0.000 0.000 0.196 508 E C 0.369 176.949 176.600 -0.033 0.000 0.990 508 E CA 0.387 56.846 56.400 0.099 0.000 0.886 508 E CB 0.363 30.093 29.700 0.050 0.000 0.866 508 E HN 0.579 nan 8.360 nan 0.000 0.493 509 R N 0.542 121.025 120.500 -0.028 0.000 2.515 509 R HA 0.326 4.666 4.340 -0.000 0.000 0.291 509 R C -1.688 174.594 176.300 -0.030 0.000 1.046 509 R CA -0.431 55.584 56.100 -0.142 0.000 0.914 509 R CB 0.897 31.163 30.300 -0.057 0.000 1.191 509 R HN -0.084 nan 8.270 nan 0.000 0.435 510 F N -0.562 119.431 119.950 0.072 0.000 2.741 510 F HA 0.466 4.993 4.527 -0.000 0.000 0.313 510 F C -1.576 174.259 175.800 0.060 0.000 1.153 510 F CA -1.213 56.819 58.000 0.054 0.000 0.931 510 F CB 1.126 40.162 39.000 0.059 0.000 1.335 510 F HN 0.283 nan 8.300 nan 0.000 0.460 511 Q N 0.807 120.867 119.800 0.433 0.000 2.351 511 Q HA 0.795 5.135 4.340 -0.000 0.000 0.273 511 Q C -1.599 174.597 176.000 0.328 0.000 1.077 511 Q CA -1.461 54.534 55.803 0.321 0.000 0.843 511 Q CB 3.147 31.989 28.738 0.174 0.000 1.367 511 Q HN 0.555 nan 8.270 nan 0.000 0.449 512 V N 2.489 122.603 119.914 0.334 0.000 2.326 512 V HA 0.314 4.434 4.120 -0.000 0.000 0.281 512 V C -0.761 175.512 176.094 0.299 0.000 1.015 512 V CA -0.621 61.869 62.300 0.316 0.000 0.823 512 V CB 0.845 32.941 31.823 0.455 0.000 1.009 512 V HN 0.577 nan 8.190 nan 0.000 0.436 513 I N 5.645 126.329 120.570 0.190 0.000 2.304 513 I HA 0.343 4.513 4.170 -0.000 0.000 0.291 513 I C 0.031 176.246 176.117 0.163 0.000 1.018 513 I CA -0.060 61.326 61.300 0.144 0.000 1.260 513 I CB 1.588 39.580 38.000 -0.012 0.000 1.390 513 I HN 0.287 nan 8.210 nan 0.000 0.475 514 V N 7.432 127.498 119.914 0.253 0.000 2.328 514 V HA 0.269 4.389 4.120 -0.000 0.000 0.278 514 V C -0.586 175.647 176.094 0.231 0.000 1.021 514 V CA -0.859 61.576 62.300 0.225 0.000 0.838 514 V CB 0.804 32.787 31.823 0.268 0.000 0.999 514 V HN 0.488 nan 8.190 nan 0.000 0.447 515 Y N 4.909 125.250 120.300 0.069 0.000 2.308 515 Y HA 0.556 5.106 4.550 0.000 0.000 0.329 515 Y C 0.180 176.071 175.900 -0.016 0.000 1.111 515 Y CA -0.433 57.721 58.100 0.090 0.000 1.179 515 Y CB 1.348 39.847 38.460 0.065 0.000 1.201 515 Y HN 0.722 nan 8.280 nan 0.000 0.483 516 N N 6.649 125.087 118.700 -0.438 0.000 2.443 516 N HA 0.426 5.166 4.740 -0.000 0.000 0.269 516 N C -2.675 172.661 175.510 -0.291 0.000 0.985 516 N CA -2.472 50.415 53.050 -0.272 0.000 0.921 516 N CB 2.188 40.542 38.487 -0.221 0.000 1.195 516 N HN 0.284 nan 8.380 nan 0.000 0.492 517 P HA 0.117 nan 4.420 nan 0.000 0.240 517 P C -0.141 177.163 177.300 0.007 0.000 1.190 517 P CA 0.410 63.580 63.100 0.116 0.000 0.781 517 P CB 0.396 32.175 31.700 0.130 0.000 0.931 518 L N -0.651 120.544 121.223 -0.045 0.000 2.436 518 L HA 0.269 4.609 4.340 -0.000 0.000 0.265 518 L C 1.745 178.587 176.870 -0.046 0.000 1.168 518 L CA -0.305 54.511 54.840 -0.040 0.000 0.815 518 L CB 0.373 42.405 42.059 -0.044 0.000 1.109 518 L HN -0.015 nan 8.230 nan 0.000 0.462 519 G N 2.466 111.247 108.800 -0.031 0.000 3.094 519 G HA2 0.091 4.051 3.960 -0.000 0.000 0.208 519 G HA3 0.091 4.051 3.960 -0.000 0.000 0.208 519 G C 0.518 175.398 174.900 -0.033 0.000 1.189 519 G CA 0.030 45.111 45.100 -0.031 0.000 0.856 519 G HN 0.581 nan 8.290 nan 0.000 0.510 520 R N -0.933 119.545 120.500 -0.037 0.000 2.781 520 R HA 0.354 4.694 4.340 -0.000 0.000 0.269 520 R C -0.456 175.822 176.300 -0.035 0.000 1.025 520 R CA -1.046 55.036 56.100 -0.030 0.000 0.914 520 R CB 1.449 31.740 30.300 -0.016 0.000 1.236 520 R HN 0.221 nan 8.270 nan 0.000 0.465 521 K N 0.574 120.961 120.400 -0.022 0.000 2.258 521 K HA 0.379 4.699 4.320 -0.000 0.000 0.264 521 K C -0.609 175.995 176.600 0.007 0.000 1.007 521 K CA -0.464 55.815 56.287 -0.014 0.000 0.941 521 K CB 0.913 33.414 32.500 0.001 0.000 0.966 521 K HN 0.109 nan 8.250 nan 0.000 0.480 522 V N 1.479 121.406 119.914 0.021 0.000 2.769 522 V HA 0.155 4.275 4.120 -0.000 0.000 0.312 522 V C -0.992 175.170 176.094 0.114 0.000 1.061 522 V CA -0.716 61.619 62.300 0.059 0.000 0.931 522 V CB 1.798 33.638 31.823 0.027 0.000 1.010 522 V HN 0.965 nan 8.190 nan 0.000 0.433 523 D N 2.854 123.340 120.400 0.142 0.000 2.412 523 D HA 0.181 4.821 4.640 -0.000 0.000 0.276 523 D C -1.104 175.315 176.300 0.198 0.000 1.196 523 D CA -0.283 53.805 54.000 0.148 0.000 0.905 523 D CB 0.509 41.368 40.800 0.099 0.000 1.081 523 D HN 0.449 nan 8.370 nan 0.000 0.502 524 W N 4.148 125.442 121.300 -0.010 0.000 2.496 524 W HA 0.447 5.107 4.660 -0.000 0.000 0.327 524 W C -0.410 176.050 176.519 -0.100 0.000 1.086 524 W CA -0.875 56.445 57.345 -0.042 0.000 1.222 524 W CB 1.219 30.660 29.460 -0.031 0.000 1.304 524 W HN 0.082 nan 8.180 nan 0.000 0.547 525 M N 5.425 124.599 119.600 -0.709 0.000 2.162 525 M HA 0.194 4.674 4.480 -0.000 0.000 0.356 525 M C -0.680 174.925 176.300 -1.158 0.000 1.303 525 M CA -0.507 54.338 55.300 -0.759 0.000 1.116 525 M CB 0.612 32.862 32.600 -0.584 0.000 1.632 525 M HN 0.127 nan 8.290 nan 0.000 0.469 526 V N 5.190 124.547 119.914 -0.927 0.000 2.567 526 V HA 0.471 4.591 4.120 -0.000 0.000 0.289 526 V C 0.245 175.937 176.094 -0.670 0.000 1.049 526 V CA -0.621 61.156 62.300 -0.871 0.000 0.969 526 V CB 1.641 32.790 31.823 -1.124 0.000 0.995 526 V HN 0.756 nan 8.190 nan 0.000 0.471 527 R N 3.937 124.170 120.500 -0.445 0.000 2.625 527 R HA 0.563 4.903 4.340 -0.000 0.000 0.286 527 R C -1.638 174.557 176.300 -0.174 0.000 1.406 527 R CA -0.343 55.586 56.100 -0.286 0.000 1.052 527 R CB 0.878 31.023 30.300 -0.258 0.000 1.203 527 R HN 0.673 nan 8.270 nan 0.000 0.502 528 L N 4.006 125.141 121.223 -0.146 0.000 2.334 528 L HA 0.638 4.978 4.340 -0.000 0.000 0.273 528 L C -2.269 174.539 176.870 -0.103 0.000 1.013 528 L CA -2.535 52.239 54.840 -0.111 0.000 0.816 528 L CB 2.247 44.239 42.059 -0.112 0.000 1.278 528 L HN 0.306 nan 8.230 nan 0.000 0.431 529 P HA 0.148 nan 4.420 nan 0.000 0.282 529 P C -0.847 176.411 177.300 -0.069 0.000 1.274 529 P CA -0.201 62.859 63.100 -0.067 0.000 0.770 529 P CB 1.094 32.764 31.700 -0.050 0.000 0.867 530 V N 0.820 120.705 119.914 -0.049 0.000 3.181 530 V HA 0.807 4.927 4.120 -0.000 0.000 0.314 530 V C 0.198 176.332 176.094 0.067 0.000 1.173 530 V CA -1.049 61.250 62.300 -0.001 0.000 1.052 530 V CB 1.540 33.281 31.823 -0.136 0.000 1.123 530 V HN 0.499 nan 8.190 nan 0.000 0.454 531 S N -0.178 115.597 115.700 0.126 0.000 2.681 531 S HA 0.403 4.873 4.470 -0.000 0.000 0.270 531 S C 0.186 174.769 174.600 -0.027 0.000 1.209 531 S CA -0.691 57.494 58.200 -0.025 0.000 0.988 531 S CB 0.479 63.559 63.200 -0.199 0.000 1.006 531 S HN 0.741 nan 8.310 nan 0.000 0.558 532 K N 1.704 122.038 120.400 -0.111 0.000 2.978 532 K HA 0.130 4.450 4.320 -0.000 0.000 0.261 532 K C -0.096 176.576 176.600 0.120 0.000 1.181 532 K CA 0.362 56.654 56.287 0.007 0.000 1.164 532 K CB -0.852 31.663 32.500 0.024 0.000 1.331 532 K HN 0.595 nan 8.250 nan 0.000 0.266 533 H N -1.803 117.319 119.070 0.086 0.000 2.927 533 H HA 0.419 4.975 4.556 -0.000 0.000 0.316 533 H C -0.661 174.645 175.328 -0.038 0.000 1.403 533 H CA -1.524 54.489 56.048 -0.058 0.000 1.288 533 H CB 1.661 31.260 29.762 -0.272 0.000 1.944 533 H HN -0.125 nan 8.280 nan 0.000 0.629 534 V N 1.537 121.435 119.914 -0.027 0.000 2.435 534 V HA 0.224 4.344 4.120 -0.000 0.000 0.290 534 V C -1.172 174.832 176.094 -0.151 0.000 1.030 534 V CA -0.645 61.658 62.300 0.004 0.000 0.881 534 V CB 0.564 32.376 31.823 -0.018 0.000 0.983 534 V HN 0.473 nan 8.190 nan 0.000 0.445 535 Y N 3.586 123.918 120.300 0.052 0.000 2.429 535 Y HA 0.631 5.181 4.550 -0.000 0.000 0.342 535 Y C -0.088 175.807 175.900 -0.008 0.000 1.004 535 Y CA -0.869 57.242 58.100 0.019 0.000 1.075 535 Y CB 1.900 40.387 38.460 0.045 0.000 1.214 535 Y HN 0.483 nan 8.280 nan 0.000 0.455 536 L N 3.474 124.756 121.223 0.099 0.000 2.296 536 L HA 0.713 5.053 4.340 -0.000 0.000 0.286 536 L C -1.424 175.439 176.870 -0.012 0.000 1.023 536 L CA -0.881 53.975 54.840 0.026 0.000 0.812 536 L CB 0.959 43.009 42.059 -0.016 0.000 1.223 536 L HN 0.460 nan 8.230 nan 0.000 0.421 537 V N 5.460 125.344 119.914 -0.050 0.000 2.384 537 V HA 0.404 4.524 4.120 -0.000 0.000 0.287 537 V C -0.331 175.708 176.094 -0.091 0.000 1.020 537 V CA -0.686 61.525 62.300 -0.150 0.000 0.850 537 V CB 1.830 33.429 31.823 -0.372 0.000 0.987 537 V HN 0.699 nan 8.190 nan 0.000 0.436 538 K N 3.368 123.730 120.400 -0.063 0.000 2.221 538 K HA 0.478 4.798 4.320 -0.000 0.000 0.258 538 K C -0.560 176.029 176.600 -0.019 0.000 0.944 538 K CA -0.807 55.462 56.287 -0.029 0.000 0.823 538 K CB 1.819 34.294 32.500 -0.042 0.000 1.113 538 K HN 0.852 nan 8.250 nan 0.000 0.431 539 D N 2.281 122.646 120.400 -0.059 0.000 2.440 539 D HA 0.111 4.750 4.640 -0.000 0.000 0.269 539 D C -1.753 174.311 176.300 -0.392 0.000 1.249 539 D CA -1.642 52.128 54.000 -0.383 0.000 1.055 539 D CB -0.242 40.440 40.800 -0.196 0.000 1.104 539 D HN 0.084 nan 8.370 nan 0.000 0.561 540 P HA -0.019 nan 4.420 nan 0.000 0.216 540 P C 1.427 178.647 177.300 -0.132 0.000 1.150 540 P CA 2.371 65.319 63.100 -0.253 0.000 0.843 540 P CB -0.107 31.465 31.700 -0.214 0.000 0.787 541 G N -2.051 106.681 108.800 -0.114 0.000 2.464 541 G HA2 0.142 4.102 3.960 -0.000 0.000 0.217 541 G HA3 0.142 4.102 3.960 -0.000 0.000 0.217 541 G C 1.175 176.042 174.900 -0.054 0.000 1.138 541 G CA 0.833 45.894 45.100 -0.064 0.000 0.793 541 G HN 0.438 nan 8.290 nan 0.000 0.539 542 G N -2.065 106.696 108.800 -0.066 0.000 2.231 542 G HA2 0.241 4.201 3.960 -0.000 0.000 0.206 542 G HA3 0.241 4.201 3.960 -0.000 0.000 0.206 542 G C 0.505 175.384 174.900 -0.035 0.000 0.996 542 G CA 0.688 45.759 45.100 -0.048 0.000 0.645 542 G HN 1.054 nan 8.290 nan 0.000 0.498 543 K N 0.891 121.274 120.400 -0.028 0.000 2.326 543 K HA 0.723 5.043 4.320 -0.000 0.000 0.275 543 K C 0.560 177.159 176.600 -0.003 0.000 1.018 543 K CA 0.034 56.314 56.287 -0.011 0.000 0.962 543 K CB 0.241 32.739 32.500 -0.003 0.000 0.953 543 K HN 0.658 nan 8.250 nan 0.000 0.475 544 I N 2.743 123.313 120.570 -0.001 0.000 2.581 544 I HA 0.035 4.205 4.170 -0.000 0.000 0.285 544 I C -0.025 176.104 176.117 0.020 0.000 1.129 544 I CA -0.296 61.006 61.300 0.003 0.000 1.397 544 I CB 0.765 38.765 38.000 -0.001 0.000 1.399 544 I HN 0.336 nan 8.210 nan 0.000 0.537 545 V N 8.644 128.574 119.914 0.027 0.000 2.612 545 V HA 0.295 4.415 4.120 -0.000 0.000 0.301 545 V C -2.006 174.113 176.094 0.041 0.000 1.046 545 V CA -1.815 60.517 62.300 0.054 0.000 0.946 545 V CB 1.406 33.293 31.823 0.107 0.000 1.003 545 V HN 0.596 nan 8.190 nan 0.000 0.459 546 P HA 0.139 nan 4.420 nan 0.000 0.264 546 P C -0.519 176.836 177.300 0.091 0.000 1.183 546 P CA 0.418 63.556 63.100 0.064 0.000 0.763 546 P CB 0.412 32.149 31.700 0.062 0.000 0.807 547 S N 1.167 116.920 115.700 0.088 0.000 2.740 547 S HA 0.804 5.274 4.470 -0.000 0.000 0.300 547 S C -1.357 173.304 174.600 0.102 0.000 1.147 547 S CA -0.694 57.583 58.200 0.128 0.000 0.871 547 S CB 2.218 65.491 63.200 0.122 0.000 1.173 547 S HN 0.420 nan 8.310 nan 0.000 0.510 548 D N 0.035 120.500 120.400 0.109 0.000 2.633 548 D HA 0.209 4.849 4.640 -0.000 0.000 0.198 548 D C -1.704 174.641 176.300 0.075 0.000 1.273 548 D CA -0.270 53.777 54.000 0.078 0.000 0.830 548 D CB 2.061 42.889 40.800 0.046 0.000 1.771 548 D HN 0.443 nan 8.370 nan 0.000 0.547 549 V N 3.681 123.650 119.914 0.092 0.000 2.368 549 V HA 0.315 4.435 4.120 -0.000 0.000 0.266 549 V C 0.521 176.645 176.094 0.051 0.000 1.045 549 V CA -0.443 61.910 62.300 0.087 0.000 0.899 549 V CB 1.144 33.058 31.823 0.152 0.000 1.006 549 V HN 0.345 nan 8.190 nan 0.000 0.470 550 V N 3.780 123.707 119.914 0.021 0.000 2.713 550 V HA 0.468 4.588 4.120 -0.000 0.000 0.307 550 V C 0.428 176.526 176.094 0.006 0.000 1.052 550 V CA -0.469 61.835 62.300 0.007 0.000 0.967 550 V CB 1.862 33.676 31.823 -0.015 0.000 1.019 550 V HN 0.809 nan 8.190 nan 0.000 0.459 551 T N 3.641 118.199 114.554 0.006 0.000 2.867 551 T HA 0.592 4.942 4.350 -0.000 0.000 0.282 551 T C -0.358 174.339 174.700 -0.004 0.000 1.000 551 T CA -0.397 61.706 62.100 0.005 0.000 1.042 551 T CB 0.345 69.219 68.868 0.010 0.000 0.973 551 T HN 0.446 nan 8.240 nan 0.000 0.465 552 I N 7.325 127.892 120.570 -0.006 0.000 2.308 552 I HA 0.256 4.426 4.170 -0.000 0.000 0.293 552 I C -2.001 174.113 176.117 -0.006 0.000 1.078 552 I CA -2.244 59.050 61.300 -0.010 0.000 1.292 552 I CB 1.151 39.144 38.000 -0.013 0.000 1.423 552 I HN 0.456 nan 8.210 nan 0.000 0.493 553 P HA -0.003 nan 4.420 nan 0.000 0.261 553 P C 0.441 177.739 177.300 -0.004 0.000 1.183 553 P CA 0.715 63.812 63.100 -0.004 0.000 0.761 553 P CB 0.682 32.379 31.700 -0.005 0.000 0.785 554 S N 1.031 116.730 115.700 -0.002 0.000 2.061 554 S HA -0.218 4.252 4.470 -0.000 0.000 0.236 554 S C 1.459 176.058 174.600 -0.002 0.000 1.096 554 S CA 1.928 60.127 58.200 -0.001 0.000 1.537 554 S CB -2.067 61.132 63.200 -0.002 0.000 1.961 554 S HN 0.695 nan 8.310 nan 0.000 0.571 555 S N 1.093 116.792 115.700 -0.003 0.000 2.558 555 S HA 0.217 4.687 4.470 -0.000 0.000 0.217 555 S C 0.284 174.883 174.600 -0.001 0.000 0.975 555 S CA 0.698 58.896 58.200 -0.003 0.000 0.912 555 S CB -0.198 62.998 63.200 -0.005 0.000 0.776 555 S HN 0.410 nan 8.310 nan 0.000 0.526 556 D N 1.884 122.284 120.400 0.000 0.000 2.792 556 D HA -0.132 4.508 4.640 -0.000 0.000 0.231 556 D C -0.068 176.234 176.300 0.004 0.000 1.160 556 D CA 1.433 55.435 54.000 0.003 0.000 0.697 556 D CB -1.780 39.023 40.800 0.004 0.000 1.070 556 D HN 0.737 nan 8.370 nan 0.000 0.426 557 S N -0.937 114.763 115.700 0.001 0.000 2.638 557 S HA 0.751 5.221 4.470 -0.000 0.000 0.302 557 S C -0.131 174.469 174.600 0.001 0.000 1.096 557 S CA -0.977 57.224 58.200 0.000 0.000 0.953 557 S CB 3.383 66.580 63.200 -0.005 0.000 1.107 557 S HN 0.159 nan 8.310 nan 0.000 0.503 564 L N 2.874 124.052 121.223 -0.075 0.000 2.326 564 L HA 0.493 4.833 4.340 -0.000 0.000 0.278 564 L C -1.403 175.443 176.870 -0.040 0.000 1.092 564 L CA -0.553 54.262 54.840 -0.041 0.000 0.810 564 L CB 0.433 42.430 42.059 -0.103 0.000 1.153 564 L HN 0.399 nan 8.230 nan 0.000 0.439 565 L N 5.285 126.515 121.223 0.011 0.000 2.371 565 L HA 0.707 5.047 4.340 -0.000 0.000 0.262 565 L C -0.867 176.042 176.870 0.064 0.000 1.006 565 L CA -0.264 54.520 54.840 -0.094 0.000 0.818 565 L CB 1.935 43.929 42.059 -0.107 0.000 1.354 565 L HN 0.602 nan 8.230 nan 0.000 0.415 566 F N -1.736 118.138 119.950 -0.127 0.000 2.793 566 F HA 0.586 5.113 4.527 -0.000 0.000 0.316 566 F C -1.045 174.653 175.800 -0.171 0.000 1.147 566 F CA -1.038 56.888 58.000 -0.123 0.000 0.930 566 F CB 0.690 39.623 39.000 -0.110 0.000 1.277 566 F HN 0.220 nan 8.300 nan 0.000 0.443 567 S N 1.156 116.931 115.700 0.126 0.000 2.545 567 S HA 0.762 5.232 4.470 -0.000 0.000 0.275 567 S C -0.258 174.386 174.600 0.073 0.000 1.299 567 S CA -0.008 58.211 58.200 0.032 0.000 1.048 567 S CB 1.152 64.394 63.200 0.070 0.000 0.938 567 S HN 1.028 nan 8.310 nan 0.000 0.496 568 A N 4.088 126.916 122.820 0.014 0.000 2.323 568 A HA 0.562 4.882 4.320 -0.000 0.000 0.305 568 A C -0.448 177.285 177.584 0.249 0.000 1.275 568 A CA -0.696 51.366 52.037 0.042 0.000 0.804 568 A CB 0.166 19.193 19.000 0.045 0.000 1.152 568 A HN 0.822 nan 8.150 nan 0.000 0.487 569 L N 3.304 124.739 121.223 0.352 0.000 2.278 569 L HA 0.452 4.792 4.340 -0.000 0.000 0.287 569 L C -0.643 176.368 176.870 0.234 0.000 1.072 569 L CA -0.517 54.472 54.840 0.250 0.000 0.819 569 L CB 0.761 42.945 42.059 0.209 0.000 1.176 569 L HN 0.367 nan 8.230 nan 0.000 0.435 570 V N 4.623 124.627 119.914 0.151 0.000 2.540 570 V HA 0.419 4.539 4.120 -0.000 0.000 0.302 570 V C -2.187 173.904 176.094 -0.005 0.000 1.035 570 V CA -1.924 60.426 62.300 0.083 0.000 0.873 570 V CB 2.065 33.927 31.823 0.064 0.000 0.992 570 V HN 0.564 nan 8.190 nan 0.000 0.428 571 P HA 0.276 nan 4.420 nan 0.000 0.272 571 P C -0.427 176.789 177.300 -0.140 0.000 1.230 571 P CA -0.139 62.904 63.100 -0.095 0.000 0.788 571 P CB 0.539 32.161 31.700 -0.130 0.000 0.949 572 A N 1.844 124.595 122.820 -0.114 0.000 2.511 572 A HA 0.220 4.540 4.320 -0.000 0.000 0.242 572 A C 0.716 178.200 177.584 -0.167 0.000 1.069 572 A CA -0.005 51.961 52.037 -0.120 0.000 0.763 572 A CB -0.899 18.056 19.000 -0.075 0.000 1.001 572 A HN 0.523 nan 8.150 nan 0.000 0.498 573 V N 1.397 121.197 119.914 -0.190 0.000 3.883 573 V HA -0.281 3.839 4.120 -0.000 0.000 0.217 573 V C 1.131 177.018 176.094 -0.345 0.000 0.472 573 V CA 1.661 63.845 62.300 -0.193 0.000 0.955 573 V CB -2.213 29.569 31.823 -0.068 0.000 1.038 573 V HN 1.678 nan 8.190 nan 0.000 1.215 574 G N -1.467 107.022 108.800 -0.518 0.000 3.247 574 G HA2 0.940 4.900 3.960 -0.000 0.000 0.226 574 G HA3 0.940 4.900 3.960 -0.000 0.000 0.226 574 G C -1.053 173.505 174.900 -0.569 0.000 1.220 574 G CA -0.215 44.542 45.100 -0.571 0.000 0.875 574 G HN 1.024 nan 8.290 nan 0.000 0.606 575 F N -2.244 117.584 119.950 -0.204 0.000 2.741 575 F HA 0.853 5.380 4.527 0.000 0.000 0.313 575 F C -0.764 175.047 175.800 0.018 0.000 1.153 575 F CA -1.801 56.153 58.000 -0.075 0.000 0.931 575 F CB 1.342 40.373 39.000 0.052 0.000 1.335 575 F HN 0.455 nan 8.300 nan 0.000 0.460 576 S N 1.036 117.033 115.700 0.494 0.000 2.549 576 S HA 0.786 5.256 4.470 -0.000 0.000 0.280 576 S C -1.204 173.605 174.600 0.349 0.000 1.109 576 S CA -0.671 57.748 58.200 0.365 0.000 0.905 576 S CB 1.790 65.192 63.200 0.336 0.000 1.081 576 S HN 0.608 nan 8.310 nan 0.000 0.477 577 I N 3.179 123.855 120.570 0.178 0.000 2.411 577 I HA 0.375 4.545 4.170 -0.000 0.000 0.284 577 I C -1.331 174.805 176.117 0.032 0.000 1.012 577 I CA -0.531 60.867 61.300 0.162 0.000 1.119 577 I CB 0.796 38.862 38.000 0.111 0.000 1.261 577 I HN 0.542 nan 8.210 nan 0.000 0.448 578 Y N 3.456 123.828 120.300 0.120 0.000 2.403 578 Y HA 0.469 5.019 4.550 -0.000 0.000 0.323 578 Y C 0.807 176.719 175.900 0.019 0.000 1.226 578 Y CA -0.699 57.417 58.100 0.028 0.000 1.235 578 Y CB 1.731 40.153 38.460 -0.063 0.000 1.248 578 Y HN 0.516 nan 8.280 nan 0.000 0.489 579 S N 0.484 116.235 115.700 0.084 0.000 2.503 579 S HA 0.879 5.349 4.470 -0.000 0.000 0.301 579 S C -1.249 173.323 174.600 -0.047 0.000 1.087 579 S CA -0.742 57.475 58.200 0.028 0.000 1.042 579 S CB 1.464 64.656 63.200 -0.013 0.000 1.043 579 S HN 0.356 nan 8.310 nan 0.000 0.489 580 V N 2.007 121.845 119.914 -0.126 0.000 2.735 580 V HA 0.872 4.992 4.120 -0.000 0.000 0.310 580 V C -0.558 175.320 176.094 -0.361 0.000 1.061 580 V CA -0.668 61.482 62.300 -0.250 0.000 0.913 580 V CB 1.992 33.627 31.823 -0.313 0.000 1.005 580 V HN 1.181 nan 8.190 nan 0.000 0.428 581 S N 2.222 117.817 115.700 -0.175 0.000 2.566 581 S HA 0.508 4.978 4.470 -0.000 0.000 0.273 581 S C -0.968 173.567 174.600 -0.109 0.000 1.157 581 S CA -1.025 57.083 58.200 -0.154 0.000 0.938 581 S CB 1.548 64.673 63.200 -0.124 0.000 1.087 581 S HN 0.875 nan 8.310 nan 0.000 0.474 582 Q N 3.217 122.891 119.800 -0.211 0.000 2.296 582 Q HA 0.492 4.832 4.340 -0.000 0.000 0.263 582 Q C -0.295 175.528 176.000 -0.296 0.000 1.026 582 Q CA -0.399 55.108 55.803 -0.493 0.000 0.912 582 Q CB 0.265 28.648 28.738 -0.591 0.000 1.198 582 Q HN 0.706 nan 8.270 nan 0.000 0.407 583 M N 3.914 123.359 119.600 -0.258 0.000 2.252 583 M HA 0.186 4.666 4.480 -0.000 0.000 0.333 583 M C -1.910 174.259 176.300 -0.220 0.000 1.111 583 M CA -1.154 54.035 55.300 -0.184 0.000 1.140 583 M CB -0.025 32.496 32.600 -0.132 0.000 1.538 583 M HN 0.635 nan 8.290 nan 0.000 0.448 584 P HA 0.723 nan 4.420 nan 0.000 0.310 584 P C -0.907 176.306 177.300 -0.146 0.000 1.309 584 P CA -0.509 62.485 63.100 -0.177 0.000 0.769 584 P CB 0.720 32.344 31.700 -0.125 0.000 1.327 585 N N 0.000 118.622 118.700 -0.130 0.000 1.763 585 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 585 N CA 0.000 nan 53.050 nan 0.000 0.885 585 N CB 0.000 nan 38.487 nan 0.000 1.341 585 N HN 0.000 nan 8.380 nan 0.000 0.667