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 3la6_1_D DATA FIRST_RESID 450 DATA SEQUENCE NRGIESPQVL EEHGISVYAS IPLSEWQKAR DSXXXXXXXX XXKQSQLLAV DATA SEQUENCE GNPTDLAIEA IRSLRTSLHF AMMQAQNNVL MMTGVSPSIG MTFVCANLAA DATA SEQUENCE VISQTNKRVL LIDCDMRKGY THELLGTNNV NGLSEILIGQ GDITTAAKPT DATA SEQUENCE SIAKFDLIPR GQVPPNPSEL LMSERFAELV NWASKNYDLV LIDTPPILAV DATA SEQUENCE TDAAIVGRHV GTTLMVARYA VNTLKEVETS LSRFEQNGIP VKGVILNSIF DATA SEQUENCE RRASAYQDYG YYEYEYKS 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 450 N HA 0.000 nan 4.740 nan 0.000 0.220 450 N C 0.000 175.480 175.510 -0.051 0.000 1.280 450 N CA 0.000 53.009 53.050 -0.068 0.000 0.885 450 N CB 0.000 38.452 38.487 -0.058 0.000 1.341 451 R N 0.256 120.726 120.500 -0.050 0.000 2.609 451 R HA 0.521 4.861 4.340 0.000 0.000 0.326 451 R C 0.347 176.611 176.300 -0.060 0.000 1.090 451 R CA 0.335 56.409 56.100 -0.043 0.000 1.072 451 R CB -0.030 30.252 30.300 -0.030 0.000 1.330 451 R HN -0.009 nan 8.270 nan 0.000 0.572 452 G N 1.943 110.697 108.800 -0.078 0.000 3.055 452 G HA2 -0.152 3.808 3.960 0.000 0.000 0.654 452 G HA3 -0.152 3.808 3.960 0.000 0.000 0.654 452 G C -0.260 174.531 174.900 -0.182 0.000 1.134 452 G CA -0.839 44.195 45.100 -0.109 0.000 1.049 452 G HN 0.315 nan 8.290 nan 0.000 0.458 453 I N 0.814 121.282 120.570 -0.170 0.000 3.247 453 I HA -0.107 4.063 4.170 0.000 0.000 0.309 453 I C 1.425 177.296 176.117 -0.409 0.000 1.246 453 I CA 1.105 62.287 61.300 -0.197 0.000 1.384 453 I CB 0.320 38.252 38.000 -0.113 0.000 1.401 453 I HN 0.656 nan 8.210 nan 0.000 0.520 454 E N 3.241 123.223 120.200 -0.364 0.000 2.498 454 E HA 0.079 4.429 4.350 0.000 0.000 0.203 454 E C -0.142 176.359 176.600 -0.165 0.000 1.013 454 E CA -0.072 56.004 56.400 -0.540 0.000 0.927 454 E CB 0.538 30.065 29.700 -0.287 0.000 1.012 454 E HN 0.740 nan 8.360 nan 0.000 0.482 455 S N -1.415 114.249 115.700 -0.060 0.000 2.533 455 S HA 0.334 4.804 4.470 0.000 0.000 0.271 455 S C -2.614 171.996 174.600 0.017 0.000 1.143 455 S CA -1.352 56.853 58.200 0.008 0.000 0.891 455 S CB 1.854 65.076 63.200 0.037 0.000 1.105 455 S HN -0.251 nan 8.310 nan 0.000 0.468 456 P HA -0.083 nan 4.420 nan 0.000 0.220 456 P C 1.338 178.658 177.300 0.033 0.000 1.148 456 P CA 1.002 64.116 63.100 0.022 0.000 0.803 456 P CB 0.079 31.784 31.700 0.008 0.000 0.782 457 Q N -0.407 119.414 119.800 0.035 0.000 2.084 457 Q HA -0.086 4.255 4.340 0.000 0.000 0.202 457 Q C 2.198 178.243 176.000 0.075 0.000 0.978 457 Q CA 1.151 56.984 55.803 0.051 0.000 0.844 457 Q CB -1.738 27.033 28.738 0.054 0.000 0.898 457 Q HN 0.158 nan 8.270 nan 0.000 0.426 458 V N 1.844 121.803 119.914 0.075 0.000 2.250 458 V HA -0.294 3.826 4.120 0.000 0.000 0.250 458 V C 2.528 178.720 176.094 0.162 0.000 1.060 458 V CA 1.920 64.282 62.300 0.104 0.000 1.030 458 V CB -0.735 31.108 31.823 0.034 0.000 0.643 458 V HN 0.218 nan 8.190 nan 0.000 0.445 459 L N -0.734 120.539 121.223 0.085 0.000 2.017 459 L HA -0.202 4.138 4.340 0.000 0.000 0.208 459 L C 2.581 179.526 176.870 0.124 0.000 1.073 459 L CA 1.841 56.732 54.840 0.084 0.000 0.745 459 L CB -0.539 41.551 42.059 0.051 0.000 0.894 459 L HN 0.313 nan 8.230 nan 0.000 0.432 460 E N 0.314 120.570 120.200 0.093 0.000 2.085 460 E HA -0.251 4.099 4.350 0.000 0.000 0.194 460 E C 2.036 178.679 176.600 0.072 0.000 0.994 460 E CA 1.366 57.809 56.400 0.072 0.000 0.801 460 E CB 0.036 29.764 29.700 0.048 0.000 0.743 460 E HN 0.407 nan 8.360 nan 0.000 0.453 461 E N -1.165 119.087 120.200 0.087 0.000 2.268 461 E HA -0.154 4.196 4.350 0.000 0.000 0.195 461 E C 0.993 177.553 176.600 -0.067 0.000 0.995 461 E CA 0.829 57.242 56.400 0.021 0.000 0.836 461 E CB -0.038 29.675 29.700 0.021 0.000 0.763 461 E HN 0.431 nan 8.360 nan 0.000 0.491 462 H N -1.067 118.015 119.070 0.020 0.000 2.524 462 H HA 0.220 4.776 4.556 0.000 0.000 0.280 462 H C 0.807 176.149 175.328 0.024 0.000 1.018 462 H CA 0.505 56.565 56.048 0.020 0.000 1.165 462 H CB 0.737 30.511 29.762 0.019 0.000 1.411 462 H HN 0.230 nan 8.280 nan 0.000 0.569 463 G N 0.930 109.784 108.800 0.091 0.000 2.176 463 G HA2 -0.275 3.685 3.960 0.000 0.000 0.252 463 G HA3 -0.275 3.685 3.960 0.000 0.000 0.252 463 G C -0.084 174.865 174.900 0.082 0.000 1.024 463 G CA 0.116 45.257 45.100 0.068 0.000 0.755 463 G HN 0.379 nan 8.290 nan 0.000 0.507 464 I N 1.998 122.624 120.570 0.094 0.000 2.390 464 I HA 0.349 4.519 4.170 0.000 0.000 0.283 464 I C 0.728 176.899 176.117 0.090 0.000 1.016 464 I CA -0.606 60.748 61.300 0.091 0.000 1.151 464 I CB 1.749 39.801 38.000 0.087 0.000 1.293 464 I HN 0.263 nan 8.210 nan 0.000 0.458 465 S N 5.567 121.330 115.700 0.105 0.000 2.488 465 S HA 0.345 4.815 4.470 0.000 0.000 0.278 465 S C -0.098 174.583 174.600 0.135 0.000 1.259 465 S CA -0.814 57.447 58.200 0.102 0.000 1.061 465 S CB 0.910 64.178 63.200 0.113 0.000 0.910 465 S HN 0.314 nan 8.310 nan 0.000 0.491 466 V N 5.070 125.026 119.914 0.071 0.000 2.372 466 V HA 0.114 4.234 4.120 0.000 0.000 0.261 466 V C 0.403 176.531 176.094 0.058 0.000 1.055 466 V CA -0.273 62.078 62.300 0.084 0.000 0.930 466 V CB -0.712 31.142 31.823 0.051 0.000 1.031 466 V HN 0.973 nan 8.190 nan 0.000 0.479 467 Y N 3.385 123.703 120.300 0.030 0.000 2.395 467 Y HA 0.343 4.893 4.550 0.000 0.000 0.293 467 Y C 1.218 177.136 175.900 0.031 0.000 1.123 467 Y CA 1.083 59.203 58.100 0.032 0.000 1.227 467 Y CB 0.504 38.981 38.460 0.029 0.000 1.012 467 Y HN 0.711 nan 8.280 nan 0.000 0.552 468 A N -1.408 121.501 122.820 0.149 0.000 2.608 468 A HA 0.652 4.972 4.320 0.000 0.000 0.292 468 A C -0.976 176.648 177.584 0.067 0.000 1.066 468 A CA -0.670 51.424 52.037 0.095 0.000 0.676 468 A CB 0.811 19.873 19.000 0.104 0.000 1.277 468 A HN -0.142 nan 8.150 nan 0.000 0.413 469 S N 1.165 116.891 115.700 0.044 0.000 2.542 469 S HA 0.433 4.903 4.470 0.000 0.000 0.245 469 S C -0.628 173.970 174.600 -0.003 0.000 1.325 469 S CA -0.162 58.043 58.200 0.009 0.000 1.176 469 S CB 0.005 63.203 63.200 -0.003 0.000 1.045 469 S HN 0.499 nan 8.310 nan 0.000 0.481 470 I N 4.519 125.091 120.570 0.003 0.000 2.379 470 I HA 0.259 4.429 4.170 0.000 0.000 0.290 470 I C -2.178 173.899 176.117 -0.066 0.000 1.063 470 I CA -2.001 59.313 61.300 0.023 0.000 1.351 470 I CB 0.623 38.693 38.000 0.116 0.000 1.410 470 I HN 0.268 nan 8.210 nan 0.000 0.505 471 P HA 0.097 nan 4.420 nan 0.000 0.273 471 P C -0.573 176.672 177.300 -0.092 0.000 1.250 471 P CA -0.563 62.432 63.100 -0.175 0.000 0.793 471 P CB 0.644 32.299 31.700 -0.075 0.000 1.011 472 L N 0.822 121.981 121.223 -0.107 0.000 2.313 472 L HA 0.225 4.565 4.340 0.000 0.000 0.282 472 L C 0.389 177.262 176.870 0.005 0.000 1.092 472 L CA -0.122 54.687 54.840 -0.052 0.000 0.831 472 L CB 0.285 42.337 42.059 -0.012 0.000 1.159 472 L HN 0.289 nan 8.230 nan 0.000 0.442 473 S N 3.007 118.726 115.700 0.031 0.000 2.448 473 S HA 0.091 4.561 4.470 0.000 0.000 0.279 473 S C 0.851 175.527 174.600 0.128 0.000 1.195 473 S CA -0.531 57.742 58.200 0.120 0.000 1.051 473 S CB 1.113 64.441 63.200 0.213 0.000 0.948 473 S HN 0.801 nan 8.310 nan 0.000 0.493 474 E N 3.944 124.225 120.200 0.135 0.000 2.274 474 E HA 0.002 4.352 4.350 0.000 0.000 0.194 474 E C 1.203 177.900 176.600 0.163 0.000 0.996 474 E CA 0.987 57.454 56.400 0.111 0.000 0.840 474 E CB -0.124 29.627 29.700 0.085 0.000 0.772 474 E HN 0.932 nan 8.360 nan 0.000 0.491 475 W N 0.694 122.016 121.300 0.036 0.000 2.379 475 W HA -0.222 4.438 4.660 -0.000 0.000 0.307 475 W C 2.303 178.852 176.519 0.050 0.000 1.200 475 W CA 1.797 59.169 57.345 0.044 0.000 1.297 475 W CB -0.176 29.319 29.460 0.059 0.000 1.140 475 W HN 0.095 nan 8.180 nan 0.000 0.507 476 Q N 1.101 121.236 119.800 0.558 0.000 2.050 476 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 476 Q C 2.248 178.322 176.000 0.124 0.000 0.980 476 Q CA 2.390 58.441 55.803 0.413 0.000 0.840 476 Q CB -0.582 28.396 28.738 0.401 0.000 0.898 476 Q HN 0.263 nan 8.270 nan 0.000 0.424 477 K N -0.813 119.630 120.400 0.071 0.000 2.074 477 K HA -0.199 4.121 4.320 0.000 0.000 0.209 477 K C 1.863 178.444 176.600 -0.032 0.000 1.048 477 K CA 1.404 57.693 56.287 0.002 0.000 0.926 477 K CB -0.317 32.180 32.500 -0.005 0.000 0.713 477 K HN 0.298 nan 8.250 nan 0.000 0.444 478 A N 1.188 123.974 122.820 -0.058 0.000 1.873 478 A HA -0.137 4.183 4.320 0.000 0.000 0.215 478 A C 2.128 179.608 177.584 -0.174 0.000 1.186 478 A CA 1.186 53.153 52.037 -0.118 0.000 0.616 478 A CB -0.511 18.399 19.000 -0.150 0.000 0.823 478 A HN 0.268 nan 8.150 nan 0.000 0.442 479 R N -0.350 119.994 120.500 -0.260 0.000 2.120 479 R HA -0.141 4.199 4.340 0.000 0.000 0.234 479 R C 0.439 176.669 176.300 -0.116 0.000 1.123 479 R CA 1.580 57.509 56.100 -0.285 0.000 0.975 479 R CB -0.283 29.741 30.300 -0.460 0.000 0.866 479 R HN 0.394 nan 8.270 nan 0.000 0.446 480 D N 0.099 120.466 120.400 -0.056 0.000 2.349 480 D HA -0.013 4.627 4.640 0.000 0.000 0.224 480 D C 0.466 176.743 176.300 -0.037 0.000 1.029 480 D CA 0.356 54.344 54.000 -0.021 0.000 0.879 480 D CB 0.322 41.127 40.800 0.007 0.000 0.906 480 D HN 0.235 nan 8.370 nan 0.000 0.528 493 Q N 1.869 121.769 119.800 0.167 0.000 2.263 493 Q HA 0.026 4.366 4.340 0.000 0.000 0.289 493 Q C 0.165 176.306 176.000 0.234 0.000 1.061 493 Q CA 0.550 56.504 55.803 0.251 0.000 0.927 493 Q CB 0.689 29.648 28.738 0.368 0.000 1.154 493 Q HN 0.684 nan 8.270 nan 0.000 0.378 494 S N 3.194 118.985 115.700 0.152 0.000 2.363 494 S HA -0.161 4.309 4.470 0.000 0.000 0.218 494 S C 0.072 174.762 174.600 0.151 0.000 1.035 494 S CA 1.175 59.445 58.200 0.117 0.000 1.043 494 S CB 0.056 63.293 63.200 0.063 0.000 0.986 494 S HN 0.677 nan 8.310 nan 0.000 0.423 495 Q N -1.245 118.666 119.800 0.186 0.000 2.482 495 Q HA 0.535 4.875 4.340 0.000 0.000 0.286 495 Q C -1.571 174.566 176.000 0.229 0.000 1.007 495 Q CA -0.531 55.383 55.803 0.185 0.000 0.801 495 Q CB 2.046 30.878 28.738 0.157 0.000 1.455 495 Q HN 0.263 nan 8.270 nan 0.000 0.398 496 L N 2.323 123.637 121.223 0.151 0.000 2.584 496 L HA -0.047 4.294 4.340 0.000 0.000 0.272 496 L C 0.540 177.453 176.870 0.072 0.000 1.195 496 L CA 0.147 55.045 54.840 0.096 0.000 0.920 496 L CB 0.342 42.437 42.059 0.060 0.000 1.173 496 L HN 0.774 nan 8.230 nan 0.000 0.489 497 L N 5.421 126.652 121.223 0.013 0.000 2.093 497 L HA -0.053 4.287 4.340 0.000 0.000 0.208 497 L C 2.335 179.051 176.870 -0.256 0.000 1.085 497 L CA 2.113 56.860 54.840 -0.155 0.000 0.755 497 L CB -0.586 41.464 42.059 -0.015 0.000 0.904 497 L HN 0.801 nan 8.230 nan 0.000 0.435 498 A N -1.576 121.140 122.820 -0.172 0.000 2.131 498 A HA -0.108 4.212 4.320 0.000 0.000 0.220 498 A C 2.104 179.619 177.584 -0.114 0.000 1.158 498 A CA 1.946 53.896 52.037 -0.144 0.000 0.665 498 A CB -0.626 18.304 19.000 -0.116 0.000 0.795 498 A HN 0.342 nan 8.150 nan 0.000 0.460 499 V N -1.501 118.356 119.914 -0.095 0.000 2.627 499 V HA 0.070 4.190 4.120 0.000 0.000 0.239 499 V C 2.743 178.787 176.094 -0.083 0.000 1.077 499 V CA 1.181 63.450 62.300 -0.051 0.000 1.103 499 V CB -1.129 30.700 31.823 0.011 0.000 0.802 499 V HN 0.492 nan 8.190 nan 0.000 0.482 500 G N 0.466 109.192 108.800 -0.124 0.000 2.446 500 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 500 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 500 G C 0.793 175.433 174.900 -0.433 0.000 1.168 500 G CA 1.270 46.285 45.100 -0.141 0.000 0.771 500 G HN 0.510 nan 8.290 nan 0.000 0.551 501 N N -0.368 117.851 118.700 -0.801 0.000 2.707 501 N HA 0.339 5.079 4.740 0.000 0.000 0.249 501 N C -2.283 172.982 175.510 -0.408 0.000 1.299 501 N CA -1.822 50.796 53.050 -0.720 0.000 0.769 501 N CB 1.812 39.439 38.487 -1.433 0.000 1.236 501 N HN -0.140 nan 8.380 nan 0.000 0.524 502 P HA -0.017 nan 4.420 nan 0.000 0.226 502 P C 1.035 178.273 177.300 -0.103 0.000 1.153 502 P CA 1.001 64.013 63.100 -0.146 0.000 0.777 502 P CB 0.167 31.810 31.700 -0.094 0.000 0.794 503 T N -4.974 109.523 114.554 -0.095 0.000 3.055 503 T HA -0.047 4.303 4.350 0.000 0.000 0.265 503 T C 0.874 175.556 174.700 -0.031 0.000 1.111 503 T CA -0.022 62.053 62.100 -0.042 0.000 1.118 503 T CB -0.875 67.980 68.868 -0.021 0.000 0.909 503 T HN 0.018 nan 8.240 nan 0.000 0.501 504 D N 1.006 121.361 120.400 -0.075 0.000 2.571 504 D HA -0.030 4.610 4.640 0.000 0.000 0.231 504 D C 1.041 177.350 176.300 0.015 0.000 1.133 504 D CA -0.064 53.917 54.000 -0.033 0.000 0.862 504 D CB 0.759 41.513 40.800 -0.076 0.000 1.179 504 D HN 0.062 nan 8.370 nan 0.000 0.474 505 L N 4.353 125.608 121.223 0.053 0.000 2.127 505 L HA -0.198 4.142 4.340 0.000 0.000 0.211 505 L C 2.508 179.422 176.870 0.073 0.000 1.089 505 L CA 1.871 56.755 54.840 0.073 0.000 0.757 505 L CB -0.538 41.578 42.059 0.094 0.000 0.899 505 L HN 0.596 nan 8.230 nan 0.000 0.434 506 A N -0.426 122.446 122.820 0.086 0.000 1.902 506 A HA -0.160 4.160 4.320 0.000 0.000 0.217 506 A C 2.235 179.865 177.584 0.076 0.000 1.181 506 A CA 1.781 53.893 52.037 0.125 0.000 0.623 506 A CB -0.669 18.477 19.000 0.244 0.000 0.818 506 A HN 0.361 nan 8.150 nan 0.000 0.443 507 I N -0.360 120.223 120.570 0.022 0.000 2.353 507 I HA -0.161 4.009 4.170 0.000 0.000 0.248 507 I C 2.319 178.427 176.117 -0.015 0.000 1.119 507 I CA 1.046 62.326 61.300 -0.034 0.000 1.417 507 I CB -0.235 37.719 38.000 -0.077 0.000 1.078 507 I HN 0.202 nan 8.210 nan 0.000 0.421 508 E N 0.883 121.088 120.200 0.009 0.000 2.110 508 E HA -0.169 4.181 4.350 0.000 0.000 0.193 508 E C 2.376 178.991 176.600 0.025 0.000 0.988 508 E CA 1.403 57.814 56.400 0.019 0.000 0.804 508 E CB -0.251 29.473 29.700 0.041 0.000 0.745 508 E HN 0.517 nan 8.360 nan 0.000 0.458 509 A N 0.784 123.628 122.820 0.040 0.000 1.929 509 A HA -0.085 4.235 4.320 0.000 0.000 0.216 509 A C 2.266 179.871 177.584 0.036 0.000 1.176 509 A CA 0.781 52.847 52.037 0.047 0.000 0.628 509 A CB -0.462 18.576 19.000 0.062 0.000 0.816 509 A HN 0.161 nan 8.150 nan 0.000 0.444 510 I N -1.005 119.576 120.570 0.018 0.000 2.439 510 I HA -0.190 3.980 4.170 0.000 0.000 0.251 510 I C 2.655 178.764 176.117 -0.013 0.000 1.139 510 I CA 0.871 62.167 61.300 -0.006 0.000 1.438 510 I CB -0.225 37.742 38.000 -0.054 0.000 1.085 510 I HN 0.251 nan 8.210 nan 0.000 0.427 511 R N 0.169 120.660 120.500 -0.014 0.000 2.092 511 R HA -0.097 4.243 4.340 0.000 0.000 0.231 511 R C 2.453 178.754 176.300 0.001 0.000 1.119 511 R CA 1.527 57.618 56.100 -0.016 0.000 0.970 511 R CB -0.250 30.039 30.300 -0.019 0.000 0.864 511 R HN 0.275 nan 8.270 nan 0.000 0.440 512 S N 1.183 116.891 115.700 0.014 0.000 2.383 512 S HA -0.117 4.353 4.470 0.000 0.000 0.227 512 S C 1.764 176.394 174.600 0.050 0.000 1.026 512 S CA 0.821 59.035 58.200 0.024 0.000 0.981 512 S CB -0.184 63.033 63.200 0.027 0.000 0.818 512 S HN 0.168 nan 8.310 nan 0.000 0.472 513 L N 2.400 123.658 121.223 0.058 0.000 2.046 513 L HA 0.017 4.357 4.340 0.000 0.000 0.208 513 L C 2.330 179.250 176.870 0.083 0.000 1.077 513 L CA 1.674 56.568 54.840 0.090 0.000 0.747 513 L CB -0.577 41.522 42.059 0.067 0.000 0.896 513 L HN 0.154 nan 8.230 nan 0.000 0.432 514 R N -1.195 119.330 120.500 0.042 0.000 2.091 514 R HA -0.166 4.174 4.340 0.000 0.000 0.238 514 R C 1.924 178.272 176.300 0.080 0.000 1.136 514 R CA 2.063 58.185 56.100 0.037 0.000 0.959 514 R CB -0.442 29.856 30.300 -0.003 0.000 0.856 514 R HN 0.444 nan 8.270 nan 0.000 0.437 515 T N 0.105 114.700 114.554 0.068 0.000 2.777 515 T HA -0.066 4.284 4.350 0.000 0.000 0.266 515 T C 1.944 176.738 174.700 0.156 0.000 1.040 515 T CA 1.613 63.759 62.100 0.077 0.000 1.141 515 T CB -0.135 68.745 68.868 0.021 0.000 0.868 515 T HN 0.263 nan 8.240 nan 0.000 0.444 516 S N 1.240 117.042 115.700 0.170 0.000 2.368 516 S HA 0.077 4.547 4.470 0.000 0.000 0.224 516 S C 2.038 176.850 174.600 0.354 0.000 1.029 516 S CA 0.756 59.120 58.200 0.274 0.000 0.988 516 S CB -0.440 62.956 63.200 0.325 0.000 0.838 516 S HN 0.325 nan 8.310 nan 0.000 0.462 517 L N 0.447 121.808 121.223 0.230 0.000 2.017 517 L HA -0.167 4.173 4.340 0.000 0.000 0.208 517 L C 2.465 179.410 176.870 0.125 0.000 1.073 517 L CA 1.770 56.684 54.840 0.124 0.000 0.745 517 L CB -0.678 41.407 42.059 0.043 0.000 0.894 517 L HN 0.393 nan 8.230 nan 0.000 0.432 518 H N -0.398 118.723 119.070 0.085 0.000 2.325 518 H HA -0.343 4.214 4.556 0.000 0.000 0.293 518 H C 1.961 177.358 175.328 0.115 0.000 1.106 518 H CA 2.678 58.772 56.048 0.077 0.000 1.247 518 H CB -0.283 29.523 29.762 0.073 0.000 1.359 518 H HN 0.310 nan 8.280 nan 0.000 0.488 519 F N 0.504 120.500 119.950 0.075 0.000 2.113 519 F HA -0.025 4.502 4.527 0.000 0.000 0.297 519 F C 2.515 178.318 175.800 0.005 0.000 1.103 519 F CA 1.465 59.488 58.000 0.038 0.000 1.248 519 F CB -0.930 38.129 39.000 0.098 0.000 0.999 519 F HN 0.267 nan 8.300 nan 0.000 0.475 520 A N 0.322 123.132 122.820 -0.017 0.000 1.972 520 A HA -0.159 4.161 4.320 0.000 0.000 0.219 520 A C 2.276 179.753 177.584 -0.178 0.000 1.169 520 A CA 1.847 53.819 52.037 -0.109 0.000 0.635 520 A CB -0.730 18.292 19.000 0.036 0.000 0.810 520 A HN 0.534 nan 8.150 nan 0.000 0.446 521 M N -1.649 117.859 119.600 -0.154 0.000 2.435 521 M HA 0.091 4.571 4.480 0.000 0.000 0.265 521 M C 2.195 178.384 176.300 -0.185 0.000 1.104 521 M CA 0.666 55.873 55.300 -0.155 0.000 1.140 521 M CB -0.189 32.337 32.600 -0.123 0.000 1.372 521 M HN 0.413 nan 8.290 nan 0.000 0.456 522 M N -0.193 119.263 119.600 -0.241 0.000 2.117 522 M HA -0.244 4.236 4.480 0.000 0.000 0.262 522 M C 2.099 178.280 176.300 -0.198 0.000 1.065 522 M CA 1.814 56.980 55.300 -0.223 0.000 1.114 522 M CB -0.432 32.025 32.600 -0.238 0.000 1.361 522 M HN 0.306 nan 8.290 nan 0.000 0.408 523 Q N -0.148 119.495 119.800 -0.262 0.000 2.045 523 Q HA -0.207 4.133 4.340 0.000 0.000 0.206 523 Q C 2.140 178.048 176.000 -0.153 0.000 0.991 523 Q CA 2.020 57.683 55.803 -0.234 0.000 0.851 523 Q CB -0.268 28.287 28.738 -0.304 0.000 0.911 523 Q HN 0.595 nan 8.270 nan 0.000 0.418 524 A N -0.232 122.501 122.820 -0.145 0.000 1.969 524 A HA -0.216 4.104 4.320 0.000 0.000 0.218 524 A C 1.097 178.629 177.584 -0.088 0.000 1.169 524 A CA 1.470 53.442 52.037 -0.107 0.000 0.635 524 A CB 0.050 18.986 19.000 -0.107 0.000 0.810 524 A HN 0.482 nan 8.150 nan 0.000 0.445 525 Q N -2.557 117.186 119.800 -0.095 0.000 2.907 525 Q HA -0.231 4.109 4.340 0.000 0.000 0.164 525 Q C -0.075 175.886 176.000 -0.066 0.000 1.087 525 Q CA 1.344 57.100 55.803 -0.077 0.000 1.124 525 Q CB -1.854 26.847 28.738 -0.061 0.000 0.996 525 Q HN 0.700 nan 8.270 nan 0.000 1.040 526 N N 2.200 120.863 118.700 -0.062 0.000 2.472 526 N HA 0.103 4.843 4.740 0.000 0.000 0.277 526 N C 0.651 176.127 175.510 -0.057 0.000 1.081 526 N CA 0.301 53.321 53.050 -0.050 0.000 0.973 526 N CB 0.599 39.064 38.487 -0.037 0.000 1.105 526 N HN 0.285 nan 8.380 nan 0.000 0.470 527 N N 2.410 121.080 118.700 -0.050 0.000 2.449 527 N HA -0.034 4.706 4.740 0.000 0.000 0.191 527 N C -0.704 174.778 175.510 -0.045 0.000 1.161 527 N CA 0.049 53.070 53.050 -0.049 0.000 0.863 527 N CB -0.097 38.365 38.487 -0.041 0.000 0.980 527 N HN 0.147 nan 8.380 nan 0.000 0.458 528 V N 1.399 121.289 119.914 -0.040 0.000 2.439 528 V HA 0.405 4.525 4.120 0.000 0.000 0.282 528 V C -0.135 175.936 176.094 -0.038 0.000 1.039 528 V CA -0.974 61.307 62.300 -0.032 0.000 0.913 528 V CB 1.144 32.961 31.823 -0.011 0.000 0.983 528 V HN 0.233 nan 8.190 nan 0.000 0.460 529 L N 5.571 126.770 121.223 -0.040 0.000 2.410 529 L HA 0.723 5.063 4.340 0.000 0.000 0.270 529 L C -0.659 176.190 176.870 -0.035 0.000 0.983 529 L CA -0.402 54.406 54.840 -0.054 0.000 0.822 529 L CB 1.775 43.791 42.059 -0.070 0.000 1.285 529 L HN 0.785 nan 8.230 nan 0.000 0.409 530 M N 5.103 124.678 119.600 -0.042 0.000 2.336 530 M HA 0.551 5.031 4.480 0.000 0.000 0.342 530 M C -1.363 174.910 176.300 -0.045 0.000 1.128 530 M CA -0.589 54.700 55.300 -0.019 0.000 1.016 530 M CB 1.673 34.271 32.600 -0.004 0.000 1.665 530 M HN 0.808 nan 8.290 nan 0.000 0.445 531 M N 4.142 123.734 119.600 -0.012 0.000 2.125 531 M HA 0.402 4.882 4.480 0.000 0.000 0.321 531 M C -0.843 175.472 176.300 0.025 0.000 0.983 531 M CA 0.126 55.421 55.300 -0.009 0.000 0.934 531 M CB 1.768 34.368 32.600 0.000 0.000 1.542 531 M HN 0.742 nan 8.290 nan 0.000 0.424 532 T N 2.437 117.006 114.554 0.025 0.000 2.916 532 T HA 0.948 5.298 4.350 0.000 0.000 0.292 532 T C -0.486 174.269 174.700 0.092 0.000 1.064 532 T CA -0.499 61.654 62.100 0.089 0.000 1.011 532 T CB 1.395 70.365 68.868 0.169 0.000 1.152 532 T HN 0.772 nan 8.240 nan 0.000 0.510 533 G N 0.531 109.401 108.800 0.116 0.000 2.714 533 G HA2 0.550 4.510 3.960 0.000 0.000 0.292 533 G HA3 0.550 4.510 3.960 0.000 0.000 0.292 533 G C 0.569 175.535 174.900 0.110 0.000 1.308 533 G CA -0.426 44.734 45.100 0.100 0.000 0.964 533 G HN 0.634 nan 8.290 nan 0.000 0.484 534 V N 0.135 120.099 119.914 0.085 0.000 2.273 534 V HA 0.116 4.236 4.120 0.000 0.000 0.242 534 V C 1.591 177.715 176.094 0.048 0.000 1.035 534 V CA 1.930 64.271 62.300 0.069 0.000 1.013 534 V CB -0.214 31.641 31.823 0.053 0.000 0.652 534 V HN 0.877 nan 8.190 nan 0.000 0.452 535 S N -0.728 114.998 115.700 0.044 0.000 2.671 535 S HA 0.660 5.130 4.470 0.000 0.000 0.299 535 S C -3.139 171.485 174.600 0.041 0.000 1.116 535 S CA -1.626 56.594 58.200 0.034 0.000 0.912 535 S CB 2.034 65.248 63.200 0.023 0.000 1.130 535 S HN 0.099 nan 8.310 nan 0.000 0.501 536 P HA 0.339 nan 4.420 nan 0.000 0.272 536 P C -0.417 176.909 177.300 0.043 0.000 1.230 536 P CA 0.089 63.215 63.100 0.045 0.000 0.788 536 P CB 0.279 32.000 31.700 0.035 0.000 0.949 537 S N -0.183 115.550 115.700 0.055 0.000 3.628 537 S HA -0.171 4.299 4.470 0.000 0.000 0.373 537 S C 0.754 175.378 174.600 0.041 0.000 0.968 537 S CA 0.928 59.158 58.200 0.049 0.000 1.215 537 S CB -2.122 61.094 63.200 0.028 0.000 0.912 537 S HN 0.678 nan 8.310 nan 0.000 0.495 538 I N -3.472 117.130 120.570 0.054 0.000 4.403 538 I HA 0.583 4.753 4.170 0.000 0.000 0.331 538 I C 1.226 177.372 176.117 0.049 0.000 1.327 538 I CA 0.335 61.663 61.300 0.045 0.000 1.175 538 I CB 0.733 38.763 38.000 0.050 0.000 1.165 538 I HN 0.539 nan 8.210 nan 0.000 0.413 539 G N 2.939 111.787 108.800 0.080 0.000 2.138 539 G HA2 -0.261 3.699 3.960 0.000 0.000 0.193 539 G HA3 -0.261 3.699 3.960 0.000 0.000 0.193 539 G C 0.818 175.842 174.900 0.207 0.000 0.998 539 G CA 0.360 45.539 45.100 0.132 0.000 0.668 539 G HN 0.518 nan 8.290 nan 0.000 0.516 540 M N -0.990 118.698 119.600 0.146 0.000 2.213 540 M HA 0.019 4.499 4.480 0.000 0.000 0.263 540 M C 1.943 178.311 176.300 0.113 0.000 1.062 540 M CA 2.365 57.739 55.300 0.122 0.000 1.105 540 M CB -1.121 31.534 32.600 0.092 0.000 1.385 540 M HN 0.020 nan 8.290 nan 0.000 0.417 541 T N 1.015 115.643 114.554 0.123 0.000 2.812 541 T HA -0.064 4.286 4.350 0.000 0.000 0.264 541 T C 1.363 176.118 174.700 0.092 0.000 1.042 541 T CA 1.537 63.676 62.100 0.066 0.000 1.140 541 T CB -0.537 68.339 68.868 0.014 0.000 0.870 541 T HN 0.509 nan 8.240 nan 0.000 0.445 542 F N 2.317 122.285 119.950 0.031 0.000 2.069 542 F HA -0.172 4.355 4.527 0.000 0.000 0.298 542 F C 2.188 178.004 175.800 0.026 0.000 1.113 542 F CA 1.153 59.178 58.000 0.042 0.000 1.214 542 F CB -0.649 38.390 39.000 0.065 0.000 0.978 542 F HN -0.099 nan 8.300 nan 0.000 0.474 543 V N -0.361 119.635 119.914 0.137 0.000 2.295 543 V HA -0.347 3.773 4.120 0.000 0.000 0.246 543 V C 2.784 178.828 176.094 -0.084 0.000 1.049 543 V CA 1.810 64.112 62.300 0.002 0.000 1.024 543 V CB -1.228 30.671 31.823 0.127 0.000 0.648 543 V HN 0.726 nan 8.190 nan 0.000 0.447 544 C N 0.155 119.437 119.300 -0.031 0.000 2.413 544 C HA -0.163 4.297 4.460 0.000 0.000 0.278 544 C C 3.132 178.075 174.990 -0.078 0.000 1.224 544 C CA 1.159 60.150 59.018 -0.045 0.000 1.732 544 C CB -1.208 26.527 27.740 -0.008 0.000 2.050 544 C HN 0.613 nan 8.230 nan 0.000 0.463 545 A N 0.262 123.046 122.820 -0.059 0.000 1.877 545 A HA -0.215 4.105 4.320 0.000 0.000 0.216 545 A C 1.844 179.373 177.584 -0.091 0.000 1.186 545 A CA 2.316 54.352 52.037 -0.001 0.000 0.620 545 A CB -1.022 17.984 19.000 0.011 0.000 0.822 545 A HN 0.799 nan 8.150 nan 0.000 0.443 546 N N -0.666 117.906 118.700 -0.213 0.000 2.223 546 N HA -0.111 4.629 4.740 0.000 0.000 0.185 546 N C 1.555 176.928 175.510 -0.228 0.000 1.016 546 N CA 1.199 54.088 53.050 -0.267 0.000 0.863 546 N CB -0.199 38.000 38.487 -0.479 0.000 0.983 546 N HN 0.421 nan 8.380 nan 0.000 0.429 547 L N 0.833 121.932 121.223 -0.207 0.000 2.027 547 L HA 0.039 4.380 4.340 0.000 0.000 0.206 547 L C 2.065 178.791 176.870 -0.239 0.000 1.074 547 L CA 1.414 56.149 54.840 -0.175 0.000 0.745 547 L CB -0.904 41.081 42.059 -0.123 0.000 0.898 547 L HN 0.119 nan 8.230 nan 0.000 0.433 548 A N -0.287 122.329 122.820 -0.340 0.000 1.908 548 A HA -0.164 4.156 4.320 0.000 0.000 0.218 548 A C 2.473 179.595 177.584 -0.769 0.000 1.181 548 A CA 2.085 53.766 52.037 -0.593 0.000 0.627 548 A CB -1.301 17.209 19.000 -0.816 0.000 0.818 548 A HN 0.600 nan 8.150 nan 0.000 0.445 549 A N -0.810 121.616 122.820 -0.656 0.000 1.892 549 A HA -0.090 4.230 4.320 0.000 0.000 0.218 549 A C 2.273 179.733 177.584 -0.207 0.000 1.188 549 A CA 1.972 53.806 52.037 -0.340 0.000 0.631 549 A CB -1.086 17.863 19.000 -0.085 0.000 0.822 549 A HN 0.476 nan 8.150 nan 0.000 0.447 550 V N -0.035 119.768 119.914 -0.185 0.000 2.515 550 V HA -0.215 3.905 4.120 0.000 0.000 0.250 550 V C 2.353 178.377 176.094 -0.116 0.000 1.058 550 V CA 1.910 64.135 62.300 -0.125 0.000 1.064 550 V CB -0.478 31.279 31.823 -0.110 0.000 0.675 550 V HN 0.576 nan 8.190 nan 0.000 0.461 551 I N 0.366 120.845 120.570 -0.153 0.000 2.353 551 I HA -0.174 3.996 4.170 0.000 0.000 0.248 551 I C 2.637 178.694 176.117 -0.101 0.000 1.119 551 I CA 1.556 62.786 61.300 -0.116 0.000 1.417 551 I CB -0.459 37.465 38.000 -0.128 0.000 1.078 551 I HN 0.461 nan 8.210 nan 0.000 0.421 552 S N 0.559 116.175 115.700 -0.141 0.000 2.399 552 S HA -0.243 4.227 4.470 0.000 0.000 0.231 552 S C 1.867 176.449 174.600 -0.030 0.000 1.022 552 S CA 0.979 59.138 58.200 -0.069 0.000 0.983 552 S CB -0.544 62.625 63.200 -0.052 0.000 0.803 552 S HN 0.505 nan 8.310 nan 0.000 0.480 553 Q N 0.306 120.080 119.800 -0.043 0.000 2.437 553 Q HA 0.037 4.377 4.340 0.000 0.000 0.210 553 Q C 1.040 177.024 176.000 -0.027 0.000 0.972 553 Q CA 1.174 56.960 55.803 -0.028 0.000 0.903 553 Q CB -0.310 28.407 28.738 -0.036 0.000 0.967 553 Q HN 0.518 nan 8.270 nan 0.000 0.486 554 T N 0.854 115.388 114.554 -0.033 0.000 3.163 554 T HA 0.036 4.386 4.350 0.000 0.000 0.252 554 T C -0.377 174.312 174.700 -0.019 0.000 1.056 554 T CA -0.206 61.875 62.100 -0.030 0.000 0.947 554 T CB -0.003 68.843 68.868 -0.038 0.000 1.016 554 T HN 0.288 nan 8.240 nan 0.000 0.554 555 N N 3.018 121.712 118.700 -0.011 0.000 2.608 555 N HA -0.135 4.605 4.740 0.000 0.000 0.273 555 N C -0.853 174.658 175.510 0.001 0.000 1.133 555 N CA 0.990 54.039 53.050 -0.002 0.000 0.726 555 N CB -0.514 37.971 38.487 -0.002 0.000 0.890 555 N HN 0.455 nan 8.380 nan 0.000 0.548 556 K N 1.079 121.482 120.400 0.006 0.000 2.498 556 K HA 0.325 4.645 4.320 0.000 0.000 0.254 556 K C -0.145 176.477 176.600 0.035 0.000 0.933 556 K CA -0.741 55.554 56.287 0.013 0.000 0.806 556 K CB 2.308 34.813 32.500 0.008 0.000 1.301 556 K HN 0.054 nan 8.250 nan 0.000 0.432 557 R N 2.035 122.570 120.500 0.058 0.000 2.248 557 R HA 0.241 4.581 4.340 0.000 0.000 0.337 557 R C -0.394 176.060 176.300 0.258 0.000 1.085 557 R CA -0.321 55.863 56.100 0.140 0.000 0.934 557 R CB 0.365 30.689 30.300 0.040 0.000 1.034 557 R HN 0.257 nan 8.270 nan 0.000 0.465 558 V N 5.283 125.318 119.914 0.202 0.000 2.435 558 V HA 0.343 4.463 4.120 0.000 0.000 0.290 558 V C -0.191 175.898 176.094 -0.008 0.000 1.030 558 V CA -0.953 61.379 62.300 0.054 0.000 0.881 558 V CB 1.669 33.415 31.823 -0.127 0.000 0.983 558 V HN 0.464 nan 8.190 nan 0.000 0.445 559 L N 5.840 126.872 121.223 -0.318 0.000 2.333 559 L HA 0.706 5.046 4.340 0.000 0.000 0.280 559 L C -0.945 175.825 176.870 -0.166 0.000 1.004 559 L CA -0.438 54.102 54.840 -0.500 0.000 0.820 559 L CB 1.548 42.849 42.059 -1.262 0.000 1.247 559 L HN 0.645 nan 8.230 nan 0.000 0.416 560 L N 6.569 127.804 121.223 0.020 0.000 2.287 560 L HA 0.621 4.961 4.340 0.000 0.000 0.287 560 L C -1.026 175.865 176.870 0.035 0.000 1.022 560 L CA -0.018 54.866 54.840 0.074 0.000 0.814 560 L CB 1.041 43.256 42.059 0.259 0.000 1.217 560 L HN 0.564 nan 8.230 nan 0.000 0.420 561 I N 4.460 125.049 120.570 0.031 0.000 2.339 561 I HA 0.265 4.435 4.170 0.000 0.000 0.290 561 I C -0.443 175.722 176.117 0.081 0.000 0.994 561 I CA -0.524 60.812 61.300 0.061 0.000 1.191 561 I CB 1.368 39.413 38.000 0.075 0.000 1.343 561 I HN 0.530 nan 8.210 nan 0.000 0.458 562 D N 5.821 126.270 120.400 0.082 0.000 2.422 562 D HA 0.154 4.794 4.640 0.000 0.000 0.227 562 D C 0.374 176.733 176.300 0.098 0.000 1.190 562 D CA -0.204 53.843 54.000 0.078 0.000 0.905 562 D CB 0.877 41.718 40.800 0.069 0.000 1.034 562 D HN 0.541 nan 8.370 nan 0.000 0.507 563 C N 2.482 121.841 119.300 0.100 0.000 2.626 563 C HA 0.085 4.545 4.460 0.000 0.000 0.266 563 C C 0.841 175.863 174.990 0.053 0.000 1.317 563 C CA -0.416 58.654 59.018 0.087 0.000 1.716 563 C CB -0.916 26.881 27.740 0.096 0.000 1.819 563 C HN 0.513 nan 8.230 nan 0.000 0.578 564 D N 0.745 121.184 120.400 0.065 0.000 2.522 564 D HA 0.176 4.816 4.640 0.000 0.000 0.218 564 D C 0.906 177.250 176.300 0.073 0.000 1.149 564 D CA 0.030 54.069 54.000 0.065 0.000 0.981 564 D CB 0.101 40.948 40.800 0.078 0.000 1.041 564 D HN 0.386 nan 8.370 nan 0.000 0.518 565 M N 1.520 121.151 119.600 0.053 0.000 2.682 565 M HA 0.066 4.546 4.480 0.000 0.000 0.235 565 M C 1.523 177.853 176.300 0.050 0.000 1.114 565 M CA 0.360 55.691 55.300 0.052 0.000 1.053 565 M CB 0.452 33.071 32.600 0.030 0.000 1.599 565 M HN 0.125 nan 8.290 nan 0.000 0.520 566 R N 0.348 120.881 120.500 0.053 0.000 2.072 566 R HA 0.118 4.458 4.340 0.000 0.000 0.214 566 R C 1.241 177.582 176.300 0.067 0.000 1.168 566 R CA 0.766 56.895 56.100 0.049 0.000 1.020 566 R CB 0.309 30.631 30.300 0.037 0.000 0.914 566 R HN 0.158 nan 8.270 nan 0.000 0.449 567 K N 0.271 120.724 120.400 0.089 0.000 2.483 567 K HA 0.210 4.530 4.320 0.000 0.000 0.206 567 K C 0.141 176.857 176.600 0.193 0.000 1.086 567 K CA -0.164 56.191 56.287 0.114 0.000 1.052 567 K CB 1.865 34.417 32.500 0.088 0.000 0.904 567 K HN 0.133 nan 8.250 nan 0.000 0.557 568 G N 1.066 109.975 108.800 0.180 0.000 2.474 568 G HA2 -0.064 3.896 3.960 0.000 0.000 0.233 568 G HA3 -0.064 3.896 3.960 0.000 0.000 0.233 568 G C 0.065 175.115 174.900 0.250 0.000 1.278 568 G CA 0.331 45.543 45.100 0.187 0.000 0.861 568 G HN 0.527 nan 8.290 nan 0.000 0.567 569 Y N -1.556 118.691 120.300 -0.089 0.000 2.926 569 Y HA 0.214 4.764 4.550 0.000 0.000 0.258 569 Y C 1.726 177.346 175.900 -0.467 0.000 1.110 569 Y CA 0.212 58.099 58.100 -0.355 0.000 1.224 569 Y CB -0.611 37.752 38.460 -0.163 0.000 1.276 569 Y HN 0.560 nan 8.280 nan 0.000 0.595 570 T N -2.229 111.997 114.554 -0.547 0.000 2.720 570 T HA -0.307 4.043 4.350 0.000 0.000 0.268 570 T C 1.703 176.227 174.700 -0.293 0.000 1.037 570 T CA 2.081 63.949 62.100 -0.385 0.000 1.144 570 T CB -0.956 67.800 68.868 -0.186 0.000 0.864 570 T HN 0.747 nan 8.240 nan 0.000 0.444 571 H N 1.239 120.280 119.070 -0.047 0.000 2.390 571 H HA -0.038 4.518 4.556 0.000 0.000 0.298 571 H C 2.163 177.490 175.328 -0.001 0.000 1.106 571 H CA 1.596 57.628 56.048 -0.026 0.000 1.297 571 H CB -0.537 29.224 29.762 -0.001 0.000 1.375 571 H HN 0.618 nan 8.280 nan 0.000 0.509 572 E N 1.616 121.661 120.200 -0.258 0.000 2.001 572 E HA -0.145 4.205 4.350 0.000 0.000 0.193 572 E C 2.593 179.194 176.600 0.001 0.000 0.994 572 E CA 1.292 57.676 56.400 -0.027 0.000 0.815 572 E CB -0.010 29.692 29.700 0.004 0.000 0.770 572 E HN 0.485 nan 8.360 nan 0.000 0.453 573 L N -0.415 120.795 121.223 -0.021 0.000 2.191 573 L HA -0.075 4.265 4.340 0.000 0.000 0.212 573 L C 2.020 178.877 176.870 -0.021 0.000 1.103 573 L CA 1.465 56.311 54.840 0.010 0.000 0.769 573 L CB -0.293 41.769 42.059 0.006 0.000 0.908 573 L HN 0.113 nan 8.230 nan 0.000 0.438 574 L N 0.608 121.785 121.223 -0.076 0.000 2.607 574 L HA 0.367 4.707 4.340 0.000 0.000 0.228 574 L C 1.147 177.964 176.870 -0.087 0.000 1.123 574 L CA 0.302 55.073 54.840 -0.115 0.000 0.890 574 L CB -0.421 41.502 42.059 -0.228 0.000 1.103 574 L HN 0.578 nan 8.230 nan 0.000 0.468 575 G N 1.328 110.111 108.800 -0.029 0.000 2.385 575 G HA2 -0.219 3.741 3.960 0.000 0.000 0.294 575 G HA3 -0.219 3.741 3.960 0.000 0.000 0.294 575 G C -0.087 174.811 174.900 -0.004 0.000 1.070 575 G CA 0.343 45.440 45.100 -0.004 0.000 1.172 575 G HN 0.241 nan 8.290 nan 0.000 0.516 576 T N 1.076 115.647 114.554 0.028 0.000 2.903 576 T HA 0.595 4.945 4.350 0.000 0.000 0.299 576 T C 0.176 174.921 174.700 0.074 0.000 1.093 576 T CA -0.474 61.648 62.100 0.036 0.000 1.002 576 T CB 1.515 70.394 68.868 0.018 0.000 1.127 576 T HN 0.688 nan 8.240 nan 0.000 0.488 577 N N 1.173 119.892 118.700 0.031 0.000 2.493 577 N HA 0.174 4.914 4.740 0.000 0.000 0.275 577 N C 0.027 175.503 175.510 -0.057 0.000 1.186 577 N CA -0.495 52.554 53.050 -0.001 0.000 0.978 577 N CB 0.616 39.098 38.487 -0.009 0.000 1.184 577 N HN 0.437 nan 8.380 nan 0.000 0.487 578 N N -0.057 118.550 118.700 -0.155 0.000 2.268 578 N HA 0.072 4.812 4.740 0.000 0.000 0.204 578 N C -0.856 174.571 175.510 -0.138 0.000 1.124 578 N CA -0.268 52.622 53.050 -0.267 0.000 0.838 578 N CB 0.032 38.190 38.487 -0.549 0.000 0.994 578 N HN 0.363 nan 8.380 nan 0.000 0.489 579 V N 2.112 121.978 119.914 -0.080 0.000 2.529 579 V HA -0.001 4.119 4.120 0.000 0.000 0.292 579 V C 0.740 176.810 176.094 -0.041 0.000 1.028 579 V CA -0.303 61.966 62.300 -0.051 0.000 1.074 579 V CB 0.196 31.998 31.823 -0.034 0.000 0.958 579 V HN 0.553 nan 8.190 nan 0.000 0.481 580 N N 3.524 122.201 118.700 -0.037 0.000 2.714 580 N HA -0.141 4.599 4.740 0.000 0.000 0.253 580 N C 0.356 175.850 175.510 -0.027 0.000 1.024 580 N CA 0.877 53.908 53.050 -0.031 0.000 0.726 580 N CB -0.783 37.686 38.487 -0.031 0.000 0.908 580 N HN 1.011 nan 8.380 nan 0.000 0.542 581 G N -0.083 108.701 108.800 -0.027 0.000 2.516 581 G HA2 0.290 4.250 3.960 0.000 0.000 0.276 581 G HA3 0.290 4.250 3.960 0.000 0.000 0.276 581 G C 1.234 176.139 174.900 0.009 0.000 1.390 581 G CA -0.036 45.058 45.100 -0.010 0.000 1.050 581 G HN 0.359 nan 8.290 nan 0.000 0.519 582 L N 0.313 121.557 121.223 0.035 0.000 2.012 582 L HA -0.111 4.229 4.340 0.000 0.000 0.210 582 L C 3.092 179.992 176.870 0.050 0.000 1.073 582 L CA 2.855 57.731 54.840 0.061 0.000 0.748 582 L CB -0.779 41.340 42.059 0.100 0.000 0.891 582 L HN 0.592 nan 8.230 nan 0.000 0.431 583 S N -0.780 114.940 115.700 0.033 0.000 2.359 583 S HA -0.288 4.182 4.470 0.000 0.000 0.223 583 S C 1.850 176.457 174.600 0.013 0.000 1.039 583 S CA 1.817 60.029 58.200 0.021 0.000 1.042 583 S CB -0.445 62.763 63.200 0.013 0.000 0.915 583 S HN 0.639 nan 8.310 nan 0.000 0.439 584 E N 1.151 121.353 120.200 0.003 0.000 2.017 584 E HA -0.017 4.333 4.350 0.000 0.000 0.193 584 E C 2.067 178.663 176.600 -0.008 0.000 0.997 584 E CA 1.611 58.007 56.400 -0.007 0.000 0.804 584 E CB -0.534 29.157 29.700 -0.016 0.000 0.757 584 E HN 0.630 nan 8.360 nan 0.000 0.448 585 I N 0.684 121.248 120.570 -0.009 0.000 2.145 585 I HA -0.349 3.821 4.170 0.000 0.000 0.244 585 I C 2.273 178.388 176.117 -0.003 0.000 1.075 585 I CA 1.242 62.530 61.300 -0.020 0.000 1.332 585 I CB -0.359 37.626 38.000 -0.026 0.000 1.033 585 I HN 0.099 nan 8.210 nan 0.000 0.410 586 L N -0.027 121.212 121.223 0.027 0.000 2.046 586 L HA -0.216 4.124 4.340 0.000 0.000 0.208 586 L C 2.466 179.349 176.870 0.021 0.000 1.077 586 L CA 1.430 56.296 54.840 0.043 0.000 0.747 586 L CB -0.419 41.680 42.059 0.067 0.000 0.896 586 L HN 0.215 nan 8.230 nan 0.000 0.432 587 I N -0.588 119.988 120.570 0.011 0.000 2.657 587 I HA -0.237 3.933 4.170 0.000 0.000 0.261 587 I C 1.788 177.904 176.117 -0.002 0.000 1.212 587 I CA 1.223 62.525 61.300 0.003 0.000 1.453 587 I CB -0.345 37.655 38.000 -0.000 0.000 1.092 587 I HN 0.551 nan 8.210 nan 0.000 0.452 588 G N -1.017 107.778 108.800 -0.008 0.000 2.339 588 G HA2 -0.186 3.774 3.960 0.000 0.000 0.209 588 G HA3 -0.186 3.774 3.960 0.000 0.000 0.209 588 G C 0.235 175.121 174.900 -0.024 0.000 1.015 588 G CA -0.556 44.535 45.100 -0.015 0.000 0.635 588 G HN 0.234 nan 8.290 nan 0.000 0.499 589 Q N 1.254 121.042 119.800 -0.021 0.000 2.307 589 Q HA 0.531 4.871 4.340 0.000 0.000 0.259 589 Q C 0.541 176.521 176.000 -0.033 0.000 0.998 589 Q CA 0.812 56.600 55.803 -0.025 0.000 0.923 589 Q CB 0.758 29.484 28.738 -0.020 0.000 1.196 589 Q HN 1.839 nan 8.270 nan 0.000 0.416 590 G N 2.730 111.504 108.800 -0.044 0.000 3.400 590 G HA2 -0.120 3.840 3.960 0.000 0.000 0.679 590 G HA3 -0.120 3.840 3.960 0.000 0.000 0.679 590 G C -1.179 173.670 174.900 -0.085 0.000 1.239 590 G CA -0.933 44.133 45.100 -0.057 0.000 1.049 590 G HN 0.562 nan 8.290 nan 0.000 0.539 591 D N 1.369 121.707 120.400 -0.104 0.000 2.345 591 D HA 0.462 5.102 4.640 0.000 0.000 0.247 591 D C 1.954 178.108 176.300 -0.244 0.000 1.108 591 D CA -0.391 53.519 54.000 -0.151 0.000 0.894 591 D CB 0.681 41.403 40.800 -0.131 0.000 1.203 591 D HN 0.333 nan 8.370 nan 0.000 0.430 592 I N 1.711 122.073 120.570 -0.346 0.000 2.099 592 I HA -0.290 3.880 4.170 0.000 0.000 0.239 592 I C 2.019 177.529 176.117 -1.012 0.000 1.066 592 I CA 1.337 62.267 61.300 -0.617 0.000 1.324 592 I CB -0.669 36.969 38.000 -0.603 0.000 1.037 592 I HN 0.505 nan 8.210 nan 0.000 0.401 593 T N -0.854 113.198 114.554 -0.838 0.000 2.996 593 T HA -0.106 4.244 4.350 0.000 0.000 0.271 593 T C 1.551 176.117 174.700 -0.222 0.000 1.126 593 T CA 1.601 63.362 62.100 -0.564 0.000 1.103 593 T CB -0.514 68.233 68.868 -0.203 0.000 0.870 593 T HN 0.421 nan 8.240 nan 0.000 0.528 594 T N 0.853 115.272 114.554 -0.225 0.000 3.034 594 T HA 0.415 4.765 4.350 0.000 0.000 0.248 594 T C 2.508 177.173 174.700 -0.058 0.000 1.040 594 T CA 0.325 62.373 62.100 -0.086 0.000 1.107 594 T CB -0.378 68.445 68.868 -0.075 0.000 0.932 594 T HN 0.390 nan 8.240 nan 0.000 0.474 595 A N 2.448 125.184 122.820 -0.140 0.000 1.935 595 A HA -0.058 4.262 4.320 0.000 0.000 0.224 595 A C 1.664 179.277 177.584 0.048 0.000 1.324 595 A CA 1.687 53.681 52.037 -0.071 0.000 0.686 595 A CB -1.488 17.426 19.000 -0.143 0.000 0.837 595 A HN 0.718 nan 8.150 nan 0.000 0.481 596 A N -0.070 122.852 122.820 0.171 0.000 2.566 596 A HA 0.368 4.688 4.320 0.000 0.000 0.245 596 A C 0.290 177.960 177.584 0.143 0.000 1.056 596 A CA 0.541 52.722 52.037 0.240 0.000 0.757 596 A CB -0.156 19.120 19.000 0.460 0.000 0.979 596 A HN 0.526 nan 8.150 nan 0.000 0.508 597 K N 3.760 124.216 120.400 0.093 0.000 2.345 597 K HA 0.477 4.797 4.320 0.000 0.000 0.255 597 K C -3.011 173.605 176.600 0.027 0.000 0.934 597 K CA -1.831 54.485 56.287 0.049 0.000 0.801 597 K CB 2.022 34.534 32.500 0.020 0.000 1.137 597 K HN 0.369 nan 8.250 nan 0.000 0.424 598 P HA 0.031 nan 4.420 nan 0.000 0.275 598 P C -0.306 176.959 177.300 -0.057 0.000 1.227 598 P CA -0.322 62.781 63.100 0.005 0.000 0.781 598 P CB 0.834 32.551 31.700 0.028 0.000 0.906 599 T N -1.984 112.492 114.554 -0.131 0.000 2.884 599 T HA 0.230 4.580 4.350 0.000 0.000 0.277 599 T C 1.359 175.992 174.700 -0.111 0.000 0.976 599 T CA -0.165 61.810 62.100 -0.208 0.000 0.956 599 T CB 0.206 68.757 68.868 -0.528 0.000 1.113 599 T HN 0.295 nan 8.240 nan 0.000 0.554 600 S N -0.647 114.995 115.700 -0.097 0.000 2.537 600 S HA 0.052 4.522 4.470 0.000 0.000 0.240 600 S C 0.429 175.029 174.600 -0.000 0.000 0.981 600 S CA 0.103 58.283 58.200 -0.032 0.000 0.948 600 S CB -0.951 62.239 63.200 -0.017 0.000 0.759 600 S HN 0.585 nan 8.310 nan 0.000 0.531 601 I N 1.872 122.443 120.570 0.003 0.000 2.377 601 I HA 0.552 4.722 4.170 0.000 0.000 0.293 601 I C 0.452 176.641 176.117 0.120 0.000 0.987 601 I CA -0.616 60.745 61.300 0.101 0.000 1.185 601 I CB 1.452 39.611 38.000 0.265 0.000 1.341 601 I HN 0.152 nan 8.210 nan 0.000 0.455 602 A N 5.225 128.107 122.820 0.104 0.000 2.483 602 A HA 0.283 4.603 4.320 0.000 0.000 0.238 602 A C 0.991 178.654 177.584 0.132 0.000 1.070 602 A CA -0.024 52.069 52.037 0.094 0.000 0.770 602 A CB -0.053 18.984 19.000 0.062 0.000 1.008 602 A HN 0.877 nan 8.150 nan 0.000 0.497 603 K N -1.353 119.122 120.400 0.124 0.000 3.274 603 K HA -0.197 4.123 4.320 0.000 0.000 0.305 603 K C -0.609 176.131 176.600 0.233 0.000 1.225 603 K CA 1.363 57.734 56.287 0.139 0.000 0.904 603 K CB -1.286 31.265 32.500 0.084 0.000 1.227 603 K HN 0.582 nan 8.250 nan 0.000 0.453 604 F N 2.177 122.159 119.950 0.053 0.000 2.434 604 F HA 0.373 4.900 4.527 0.000 0.000 0.355 604 F C -0.492 175.334 175.800 0.043 0.000 1.115 604 F CA -1.696 56.325 58.000 0.035 0.000 1.010 604 F CB 0.752 39.755 39.000 0.005 0.000 1.234 604 F HN -0.142 nan 8.300 nan 0.000 0.439 605 D N 5.118 125.704 120.400 0.311 0.000 2.269 605 D HA 0.532 5.172 4.640 0.000 0.000 0.244 605 D C -1.243 175.061 176.300 0.007 0.000 0.992 605 D CA -0.265 53.795 54.000 0.100 0.000 0.894 605 D CB 2.901 43.832 40.800 0.219 0.000 1.248 605 D HN 0.533 nan 8.370 nan 0.000 0.468 606 L N 1.019 122.213 121.223 -0.048 0.000 2.422 606 L HA 0.538 4.878 4.340 0.000 0.000 0.264 606 L C -1.493 175.383 176.870 0.010 0.000 0.984 606 L CA -0.855 53.962 54.840 -0.038 0.000 0.819 606 L CB 1.861 43.849 42.059 -0.118 0.000 1.330 606 L HN 0.378 nan 8.230 nan 0.000 0.410 607 I N 4.188 124.777 120.570 0.031 0.000 2.388 607 I HA 0.661 4.831 4.170 0.000 0.000 0.281 607 I C -2.507 173.645 176.117 0.058 0.000 1.046 607 I CA -1.784 59.546 61.300 0.050 0.000 1.187 607 I CB 1.003 39.043 38.000 0.067 0.000 1.351 607 I HN 0.424 nan 8.210 nan 0.000 0.472 608 P HA 0.136 nan 4.420 nan 0.000 0.274 608 P C 0.239 177.594 177.300 0.092 0.000 1.260 608 P CA -0.228 62.940 63.100 0.114 0.000 0.793 608 P CB 0.580 32.365 31.700 0.142 0.000 1.048 609 R N -0.221 120.356 120.500 0.128 0.000 2.120 609 R HA 0.123 4.463 4.340 0.000 0.000 0.234 609 R C 1.385 177.707 176.300 0.037 0.000 1.123 609 R CA 0.866 57.020 56.100 0.089 0.000 0.975 609 R CB -1.439 28.933 30.300 0.119 0.000 0.866 609 R HN 0.672 nan 8.270 nan 0.000 0.446 610 G N 0.275 109.066 108.800 -0.015 0.000 2.568 610 G HA2 -0.277 3.683 3.960 0.000 0.000 0.222 610 G HA3 -0.277 3.683 3.960 0.000 0.000 0.222 610 G C -1.247 173.626 174.900 -0.044 0.000 1.321 610 G CA -0.238 44.835 45.100 -0.045 0.000 0.893 610 G HN 0.340 nan 8.290 nan 0.000 0.569 611 Q N -0.595 119.186 119.800 -0.031 0.000 2.293 611 Q HA 0.480 4.820 4.340 0.000 0.000 0.251 611 Q C 0.541 176.543 176.000 0.003 0.000 0.930 611 Q CA -0.636 55.156 55.803 -0.018 0.000 0.893 611 Q CB 1.848 30.575 28.738 -0.019 0.000 1.215 611 Q HN 0.581 nan 8.270 nan 0.000 0.425 612 V N 5.661 125.583 119.914 0.014 0.000 2.486 612 V HA -0.032 4.088 4.120 0.000 0.000 0.290 612 V C -1.594 174.507 176.094 0.012 0.000 0.991 612 V CA -0.451 61.861 62.300 0.021 0.000 1.142 612 V CB -0.728 31.112 31.823 0.027 0.000 0.926 612 V HN 0.686 nan 8.190 nan 0.000 0.472 613 P HA 0.364 nan 4.420 nan 0.000 0.278 613 P C -2.068 175.235 177.300 0.004 0.000 1.258 613 P CA -1.868 61.235 63.100 0.005 0.000 0.811 613 P CB 0.696 32.398 31.700 0.004 0.000 1.063 614 P HA -0.006 nan 4.420 nan 0.000 0.236 614 P C -0.071 177.228 177.300 -0.002 0.000 1.177 614 P CA 0.924 64.025 63.100 0.000 0.000 0.773 614 P CB 0.126 31.826 31.700 -0.000 0.000 0.878 615 N N -0.929 117.769 118.700 -0.004 0.000 2.765 615 N HA 0.189 4.929 4.740 0.000 0.000 0.277 615 N C -2.554 172.947 175.510 -0.013 0.000 1.750 615 N CA -1.909 51.136 53.050 -0.008 0.000 0.827 615 N CB 0.876 39.359 38.487 -0.007 0.000 1.200 615 N HN -0.061 nan 8.380 nan 0.000 0.494 616 P HA -0.104 nan 4.420 nan 0.000 0.215 616 P C 1.566 178.837 177.300 -0.048 0.000 1.157 616 P CA 1.507 64.592 63.100 -0.025 0.000 0.859 616 P CB 0.182 31.873 31.700 -0.015 0.000 0.786 617 S N 0.034 115.708 115.700 -0.043 0.000 2.370 617 S HA -0.214 4.256 4.470 0.000 0.000 0.226 617 S C 1.842 176.410 174.600 -0.053 0.000 1.033 617 S CA 1.409 59.577 58.200 -0.054 0.000 1.011 617 S CB -1.374 61.803 63.200 -0.039 0.000 0.852 617 S HN 0.107 nan 8.310 nan 0.000 0.457 618 E N 1.583 121.763 120.200 -0.034 0.000 2.106 618 E HA 0.106 4.456 4.350 0.000 0.000 0.192 618 E C 2.045 178.631 176.600 -0.022 0.000 0.984 618 E CA 0.830 57.217 56.400 -0.022 0.000 0.806 618 E CB -0.459 29.234 29.700 -0.012 0.000 0.750 618 E HN 0.486 nan 8.360 nan 0.000 0.458 619 L N -0.018 121.187 121.223 -0.030 0.000 2.056 619 L HA -0.127 4.213 4.340 0.000 0.000 0.207 619 L C 2.144 178.986 176.870 -0.048 0.000 1.078 619 L CA 0.860 55.687 54.840 -0.021 0.000 0.749 619 L CB -0.354 41.697 42.059 -0.012 0.000 0.901 619 L HN 0.184 nan 8.230 nan 0.000 0.433 620 L N -1.199 119.936 121.223 -0.147 0.000 2.275 620 L HA -0.201 4.139 4.340 0.000 0.000 0.215 620 L C 2.469 179.230 176.870 -0.182 0.000 1.119 620 L CA 0.775 55.395 54.840 -0.366 0.000 0.790 620 L CB -0.293 41.480 42.059 -0.477 0.000 0.919 620 L HN 0.286 nan 8.230 nan 0.000 0.443 621 M N -0.179 119.386 119.600 -0.058 0.000 2.374 621 M HA -0.055 4.425 4.480 0.000 0.000 0.264 621 M C 1.474 177.814 176.300 0.066 0.000 1.067 621 M CA 0.496 55.807 55.300 0.018 0.000 1.103 621 M CB -0.090 32.514 32.600 0.006 0.000 1.402 621 M HN 0.319 nan 8.290 nan 0.000 0.444 622 S N -0.297 115.440 115.700 0.061 0.000 2.576 622 S HA -0.008 4.462 4.470 0.000 0.000 0.272 622 S C 0.935 175.603 174.600 0.112 0.000 1.352 622 S CA -0.255 57.992 58.200 0.077 0.000 1.021 622 S CB 0.591 63.828 63.200 0.062 0.000 0.887 622 S HN 0.477 nan 8.310 nan 0.000 0.542 623 E N 0.678 120.928 120.200 0.084 0.000 2.208 623 E HA -0.122 4.228 4.350 0.000 0.000 0.193 623 E C 2.123 178.753 176.600 0.050 0.000 0.988 623 E CA 0.566 57.011 56.400 0.075 0.000 0.828 623 E CB -0.076 29.657 29.700 0.055 0.000 0.763 623 E HN 0.718 nan 8.360 nan 0.000 0.478 624 R N 0.164 120.694 120.500 0.050 0.000 2.120 624 R HA -0.163 4.177 4.340 0.000 0.000 0.234 624 R C 1.961 178.277 176.300 0.027 0.000 1.123 624 R CA 1.005 57.122 56.100 0.028 0.000 0.975 624 R CB -0.260 30.058 30.300 0.029 0.000 0.866 624 R HN 0.131 nan 8.270 nan 0.000 0.446 625 F N 0.370 120.274 119.950 -0.077 0.000 2.113 625 F HA -0.017 4.510 4.527 0.000 0.000 0.297 625 F C 2.053 177.715 175.800 -0.229 0.000 1.103 625 F CA 1.439 59.360 58.000 -0.132 0.000 1.248 625 F CB -0.629 38.287 39.000 -0.140 0.000 0.999 625 F HN 0.088 nan 8.300 nan 0.000 0.475 626 A N -0.020 122.631 122.820 -0.282 0.000 1.940 626 A HA -0.216 4.104 4.320 0.000 0.000 0.219 626 A C 2.109 179.577 177.584 -0.193 0.000 1.176 626 A CA 1.940 53.767 52.037 -0.350 0.000 0.631 626 A CB -0.900 18.079 19.000 -0.034 0.000 0.814 626 A HN 0.569 nan 8.150 nan 0.000 0.446 627 E N -0.842 119.292 120.200 -0.110 0.000 2.051 627 E HA -0.198 4.152 4.350 0.000 0.000 0.192 627 E C 1.979 178.556 176.600 -0.039 0.000 0.991 627 E CA 1.310 57.682 56.400 -0.047 0.000 0.799 627 E CB -0.274 29.407 29.700 -0.032 0.000 0.748 627 E HN 0.538 nan 8.360 nan 0.000 0.449 628 L N 0.697 121.848 121.223 -0.121 0.000 2.017 628 L HA -0.166 4.174 4.340 0.000 0.000 0.208 628 L C 2.220 179.076 176.870 -0.023 0.000 1.073 628 L CA 1.461 56.261 54.840 -0.067 0.000 0.745 628 L CB -0.424 41.542 42.059 -0.156 0.000 0.894 628 L HN -0.046 nan 8.230 nan 0.000 0.432 629 V N 0.696 120.437 119.914 -0.289 0.000 2.287 629 V HA -0.330 3.790 4.120 0.000 0.000 0.248 629 V C 2.581 178.636 176.094 -0.064 0.000 1.053 629 V CA 2.126 64.282 62.300 -0.240 0.000 1.027 629 V CB -1.129 30.450 31.823 -0.407 0.000 0.646 629 V HN 0.694 nan 8.190 nan 0.000 0.447 630 N N -0.985 117.696 118.700 -0.031 0.000 2.120 630 N HA -0.258 4.482 4.740 0.000 0.000 0.188 630 N C 1.888 177.443 175.510 0.075 0.000 1.024 630 N CA 2.129 55.194 53.050 0.025 0.000 0.852 630 N CB -0.209 38.299 38.487 0.035 0.000 1.003 630 N HN 0.681 nan 8.380 nan 0.000 0.424 631 W N 1.891 123.163 121.300 -0.047 0.000 2.354 631 W HA -0.055 4.605 4.660 0.000 0.000 0.315 631 W C 2.505 179.043 176.519 0.032 0.000 1.206 631 W CA 2.506 59.844 57.345 -0.012 0.000 1.290 631 W CB -0.754 28.697 29.460 -0.015 0.000 1.152 631 W HN 0.158 nan 8.180 nan 0.000 0.489 632 A N 0.040 122.860 122.820 -0.001 0.000 1.892 632 A HA -0.327 3.993 4.320 0.000 0.000 0.218 632 A C 2.158 179.652 177.584 -0.151 0.000 1.188 632 A CA 2.847 54.776 52.037 -0.180 0.000 0.631 632 A CB -1.708 17.291 19.000 -0.001 0.000 0.822 632 A HN 0.410 nan 8.150 nan 0.000 0.447 633 S N -0.645 114.998 115.700 -0.094 0.000 2.359 633 S HA -0.224 4.246 4.470 0.000 0.000 0.224 633 S C 2.203 176.742 174.600 -0.101 0.000 1.035 633 S CA 1.932 60.090 58.200 -0.071 0.000 1.018 633 S CB -0.344 62.830 63.200 -0.044 0.000 0.876 633 S HN 0.562 nan 8.310 nan 0.000 0.448 634 K N 0.801 121.118 120.400 -0.139 0.000 2.147 634 K HA -0.053 4.267 4.320 0.000 0.000 0.205 634 K C 1.683 178.144 176.600 -0.231 0.000 1.049 634 K CA 1.325 57.522 56.287 -0.149 0.000 0.936 634 K CB -0.395 32.039 32.500 -0.109 0.000 0.722 634 K HN 0.479 nan 8.250 nan 0.000 0.446 635 N N -0.879 117.585 118.700 -0.392 0.000 2.387 635 N HA -0.037 4.703 4.740 0.000 0.000 0.176 635 N C 0.152 175.379 175.510 -0.471 0.000 1.022 635 N CA 0.464 53.209 53.050 -0.509 0.000 0.883 635 N CB 0.218 38.164 38.487 -0.901 0.000 1.019 635 N HN 0.052 nan 8.380 nan 0.000 0.435 636 Y N 1.349 121.466 120.300 -0.304 0.000 2.403 636 Y HA 0.136 4.686 4.550 0.000 0.000 0.323 636 Y C 1.403 177.224 175.900 -0.132 0.000 1.226 636 Y CA -0.647 57.339 58.100 -0.190 0.000 1.235 636 Y CB 0.971 39.326 38.460 -0.175 0.000 1.248 636 Y HN -0.136 nan 8.280 nan 0.000 0.489 637 D N 0.671 121.118 120.400 0.078 0.000 2.123 637 D HA -0.028 4.612 4.640 0.000 0.000 0.200 637 D C -0.331 175.982 176.300 0.023 0.000 0.976 637 D CA 1.583 55.598 54.000 0.026 0.000 0.831 637 D CB 0.327 41.141 40.800 0.023 0.000 0.974 637 D HN 0.237 nan 8.370 nan 0.000 0.469 638 L N -0.001 121.245 121.223 0.038 0.000 2.445 638 L HA 0.284 4.624 4.340 0.000 0.000 0.262 638 L C -1.357 175.489 176.870 -0.040 0.000 0.974 638 L CA -0.597 54.236 54.840 -0.011 0.000 0.822 638 L CB 2.902 44.943 42.059 -0.030 0.000 1.339 638 L HN -0.353 nan 8.230 nan 0.000 0.409 639 V N 4.650 124.528 119.914 -0.062 0.000 2.409 639 V HA 0.510 4.630 4.120 0.000 0.000 0.291 639 V C -0.628 175.425 176.094 -0.069 0.000 1.020 639 V CA -0.537 61.707 62.300 -0.092 0.000 0.848 639 V CB 1.611 33.383 31.823 -0.084 0.000 0.990 639 V HN 0.426 nan 8.190 nan 0.000 0.430 640 L N 6.043 127.224 121.223 -0.070 0.000 2.313 640 L HA 0.608 4.948 4.340 0.000 0.000 0.283 640 L C -0.416 176.448 176.870 -0.009 0.000 1.013 640 L CA 0.055 54.867 54.840 -0.046 0.000 0.816 640 L CB 1.672 43.691 42.059 -0.067 0.000 1.236 640 L HN 0.506 nan 8.230 nan 0.000 0.419 641 I N 2.408 122.987 120.570 0.016 0.000 2.382 641 I HA 0.250 4.420 4.170 0.000 0.000 0.285 641 I C -0.652 175.498 176.117 0.056 0.000 1.007 641 I CA -0.646 60.689 61.300 0.059 0.000 1.142 641 I CB 1.582 39.650 38.000 0.113 0.000 1.289 641 I HN 0.478 nan 8.210 nan 0.000 0.453 642 D N 5.469 125.902 120.400 0.054 0.000 2.277 642 D HA 0.340 4.980 4.640 0.000 0.000 0.249 642 D C -0.127 176.213 176.300 0.065 0.000 1.134 642 D CA 0.121 54.150 54.000 0.048 0.000 0.863 642 D CB 1.061 41.879 40.800 0.029 0.000 1.143 642 D HN 0.615 nan 8.370 nan 0.000 0.458 643 T N 0.959 115.555 114.554 0.070 0.000 2.930 643 T HA 0.760 5.110 4.350 0.000 0.000 0.290 643 T C -2.692 172.053 174.700 0.075 0.000 1.052 643 T CA -2.053 60.093 62.100 0.076 0.000 1.017 643 T CB 1.693 70.618 68.868 0.093 0.000 1.137 643 T HN 0.091 nan 8.240 nan 0.000 0.511 644 P HA 0.368 nan 4.420 nan 0.000 0.276 644 P C -2.624 174.718 177.300 0.070 0.000 1.252 644 P CA -1.759 61.380 63.100 0.065 0.000 0.802 644 P CB -0.685 31.044 31.700 0.048 0.000 1.035 645 P HA 0.022 nan 4.420 nan 0.000 0.268 645 P C 0.840 178.166 177.300 0.043 0.000 1.204 645 P CA -0.003 63.136 63.100 0.066 0.000 0.768 645 P CB 0.547 32.279 31.700 0.053 0.000 0.842 646 I N 3.578 124.179 120.570 0.052 0.000 2.286 646 I HA -0.227 3.943 4.170 0.000 0.000 0.248 646 I C 1.811 177.884 176.117 -0.074 0.000 1.115 646 I CA 1.558 62.830 61.300 -0.047 0.000 1.392 646 I CB -0.567 37.347 38.000 -0.144 0.000 1.065 646 I HN 0.208 nan 8.210 nan 0.000 0.418 647 L N -0.082 121.123 121.223 -0.029 0.000 2.478 647 L HA 0.090 4.430 4.340 0.000 0.000 0.223 647 L C 2.204 179.061 176.870 -0.022 0.000 1.140 647 L CA 1.441 56.264 54.840 -0.030 0.000 0.842 647 L CB -1.106 40.947 42.059 -0.010 0.000 0.953 647 L HN 0.316 nan 8.230 nan 0.000 0.452 648 A N -1.250 121.562 122.820 -0.013 0.000 1.909 648 A HA 0.372 4.692 4.320 0.000 0.000 0.209 648 A C 0.665 178.239 177.584 -0.016 0.000 1.247 648 A CA 0.932 52.965 52.037 -0.008 0.000 0.660 648 A CB 0.119 19.123 19.000 0.006 0.000 0.910 648 A HN 0.080 nan 8.150 nan 0.000 0.465 649 V N -4.204 115.698 119.914 -0.020 0.000 3.007 649 V HA 0.607 4.727 4.120 0.000 0.000 0.311 649 V C 0.702 176.769 176.094 -0.045 0.000 1.120 649 V CA 0.279 62.563 62.300 -0.026 0.000 0.980 649 V CB 1.031 32.846 31.823 -0.013 0.000 1.033 649 V HN 0.214 nan 8.190 nan 0.000 0.429 650 T N 0.540 115.062 114.554 -0.053 0.000 3.007 650 T HA -0.099 4.251 4.350 0.000 0.000 0.270 650 T C 1.157 175.823 174.700 -0.057 0.000 1.107 650 T CA 2.153 64.210 62.100 -0.072 0.000 1.118 650 T CB -0.564 68.266 68.868 -0.064 0.000 0.889 650 T HN 0.970 nan 8.240 nan 0.000 0.506 651 D N 1.715 122.091 120.400 -0.039 0.000 2.268 651 D HA -0.224 4.416 4.640 0.000 0.000 0.189 651 D C 2.296 178.591 176.300 -0.007 0.000 1.010 651 D CA 1.836 55.815 54.000 -0.036 0.000 0.862 651 D CB -0.886 39.898 40.800 -0.026 0.000 0.943 651 D HN 0.551 nan 8.370 nan 0.000 0.451 652 A N 0.691 123.537 122.820 0.044 0.000 1.892 652 A HA -0.137 4.183 4.320 0.000 0.000 0.218 652 A C 2.324 180.035 177.584 0.212 0.000 1.188 652 A CA 2.990 55.119 52.037 0.153 0.000 0.631 652 A CB -1.065 18.094 19.000 0.264 0.000 0.822 652 A HN 0.299 nan 8.150 nan 0.000 0.447 653 A N -0.588 122.286 122.820 0.090 0.000 2.019 653 A HA -0.047 4.273 4.320 0.000 0.000 0.219 653 A C 2.067 179.694 177.584 0.072 0.000 1.164 653 A CA 1.548 53.628 52.037 0.072 0.000 0.644 653 A CB -0.582 18.344 19.000 -0.123 0.000 0.805 653 A HN 0.542 nan 8.150 nan 0.000 0.449 654 I N -0.841 119.748 120.570 0.032 0.000 2.277 654 I HA -0.151 4.019 4.170 0.000 0.000 0.243 654 I C 2.289 178.457 176.117 0.085 0.000 1.094 654 I CA 0.870 62.182 61.300 0.020 0.000 1.393 654 I CB -0.345 37.630 38.000 -0.042 0.000 1.078 654 I HN 0.122 nan 8.210 nan 0.000 0.417 655 V N 1.243 121.204 119.914 0.078 0.000 2.343 655 V HA -0.230 3.890 4.120 0.000 0.000 0.247 655 V C 2.630 178.904 176.094 0.299 0.000 1.051 655 V CA 2.129 64.566 62.300 0.227 0.000 1.036 655 V CB -1.643 30.266 31.823 0.143 0.000 0.654 655 V HN 0.599 nan 8.190 nan 0.000 0.451 656 G N 0.005 108.916 108.800 0.185 0.000 2.499 656 G HA2 -0.289 3.671 3.960 0.000 0.000 0.221 656 G HA3 -0.289 3.671 3.960 0.000 0.000 0.221 656 G C 1.709 176.632 174.900 0.037 0.000 1.109 656 G CA 0.865 46.038 45.100 0.122 0.000 0.749 656 G HN 0.488 nan 8.290 nan 0.000 0.568 657 R N -0.841 119.626 120.500 -0.056 0.000 2.148 657 R HA -0.020 4.320 4.340 0.000 0.000 0.227 657 R C 1.926 178.015 176.300 -0.353 0.000 1.103 657 R CA 1.365 57.312 56.100 -0.255 0.000 0.983 657 R CB -0.226 29.822 30.300 -0.420 0.000 0.874 657 R HN 0.563 nan 8.270 nan 0.000 0.451 658 H N -1.520 117.622 119.070 0.121 0.000 2.592 658 H HA 0.181 4.737 4.556 0.000 0.000 0.265 658 H C 0.158 175.516 175.328 0.049 0.000 0.955 658 H CA -0.273 55.830 56.048 0.093 0.000 1.175 658 H CB 0.568 30.410 29.762 0.134 0.000 1.433 658 H HN -0.097 nan 8.280 nan 0.000 0.537 659 V N 0.590 120.573 119.914 0.116 0.000 2.743 659 V HA 0.359 4.479 4.120 0.000 0.000 0.301 659 V C 1.290 177.384 176.094 -0.001 0.000 1.057 659 V CA 0.203 62.535 62.300 0.054 0.000 1.006 659 V CB 1.582 33.434 31.823 0.047 0.000 1.024 659 V HN 0.497 nan 8.190 nan 0.000 0.473 660 G N 2.963 111.748 108.800 -0.024 0.000 2.656 660 G HA2 0.162 4.122 3.960 0.000 0.000 0.211 660 G HA3 0.162 4.122 3.960 0.000 0.000 0.211 660 G C 0.395 175.251 174.900 -0.073 0.000 1.137 660 G CA 0.581 45.653 45.100 -0.046 0.000 0.802 660 G HN 0.662 nan 8.290 nan 0.000 0.527 661 T N 0.559 115.061 114.554 -0.086 0.000 2.921 661 T HA 0.548 4.898 4.350 0.000 0.000 0.297 661 T C -1.042 173.574 174.700 -0.139 0.000 1.013 661 T CA -0.342 61.684 62.100 -0.124 0.000 0.990 661 T CB 2.179 70.966 68.868 -0.136 0.000 1.023 661 T HN -0.054 nan 8.240 nan 0.000 0.447 662 T N 3.483 117.927 114.554 -0.184 0.000 2.807 662 T HA 0.695 5.045 4.350 0.000 0.000 0.279 662 T C -0.995 173.557 174.700 -0.247 0.000 0.993 662 T CA -0.643 61.319 62.100 -0.229 0.000 0.970 662 T CB 1.195 69.864 68.868 -0.333 0.000 0.950 662 T HN 0.200 nan 8.240 nan 0.000 0.441 663 L N 2.647 123.743 121.223 -0.210 0.000 2.381 663 L HA 0.661 5.001 4.340 0.000 0.000 0.268 663 L C -0.580 176.218 176.870 -0.120 0.000 0.997 663 L CA -0.667 54.067 54.840 -0.176 0.000 0.818 663 L CB 2.093 44.056 42.059 -0.159 0.000 1.310 663 L HN 0.672 nan 8.230 nan 0.000 0.416 664 M N 2.982 122.537 119.600 -0.073 0.000 2.243 664 M HA 0.595 5.075 4.480 0.000 0.000 0.324 664 M C -1.314 175.003 176.300 0.029 0.000 1.031 664 M CA -0.686 54.607 55.300 -0.012 0.000 0.949 664 M CB 1.614 34.218 32.600 0.008 0.000 1.615 664 M HN 0.280 nan 8.290 nan 0.000 0.430 665 V N 3.803 123.747 119.914 0.049 0.000 2.567 665 V HA 0.822 4.942 4.120 0.000 0.000 0.289 665 V C -0.089 176.043 176.094 0.063 0.000 1.049 665 V CA -0.538 61.799 62.300 0.062 0.000 0.969 665 V CB 1.276 33.144 31.823 0.075 0.000 0.995 665 V HN 0.909 nan 8.190 nan 0.000 0.471 666 A N 4.544 127.400 122.820 0.059 0.000 2.398 666 A HA 0.693 5.013 4.320 0.000 0.000 0.301 666 A C -0.415 177.201 177.584 0.053 0.000 1.041 666 A CA -0.804 51.263 52.037 0.050 0.000 0.711 666 A CB 1.159 20.183 19.000 0.040 0.000 1.240 666 A HN 0.806 nan 8.150 nan 0.000 0.420 667 R N 1.884 122.413 120.500 0.048 0.000 2.389 667 R HA 0.302 4.642 4.340 0.000 0.000 0.295 667 R C -0.663 175.679 176.300 0.070 0.000 1.075 667 R CA -0.272 55.866 56.100 0.062 0.000 1.005 667 R CB 0.305 30.638 30.300 0.054 0.000 0.987 667 R HN 0.780 nan 8.270 nan 0.000 0.452 668 Y N 3.963 124.230 120.300 -0.055 0.000 2.578 668 Y HA 0.090 4.640 4.550 -0.000 0.000 0.339 668 Y C 1.076 176.945 175.900 -0.051 0.000 1.231 668 Y CA 1.583 59.613 58.100 -0.116 0.000 1.461 668 Y CB 0.773 39.088 38.460 -0.241 0.000 1.323 668 Y HN 0.941 nan 8.280 nan 0.000 0.590 669 A N 1.702 124.146 122.820 -0.627 0.000 4.320 669 A HA -0.282 4.038 4.320 0.000 0.000 0.253 669 A C 0.269 177.784 177.584 -0.116 0.000 0.699 669 A CA 1.764 53.599 52.037 -0.337 0.000 1.188 669 A CB -2.537 16.499 19.000 0.061 0.000 1.126 669 A HN 0.730 nan 8.150 nan 0.000 0.699 670 V N -2.820 117.059 119.914 -0.058 0.000 3.485 670 V HA 0.603 4.723 4.120 0.000 0.000 0.293 670 V C 1.496 177.569 176.094 -0.036 0.000 1.253 670 V CA 0.227 62.513 62.300 -0.024 0.000 0.991 670 V CB 0.670 32.502 31.823 0.015 0.000 1.252 670 V HN 0.706 nan 8.190 nan 0.000 0.473 671 N N -0.492 118.199 118.700 -0.016 0.000 2.909 671 N HA -0.269 4.471 4.740 0.000 0.000 0.230 671 N C 0.429 175.923 175.510 -0.026 0.000 0.869 671 N CA 1.725 54.767 53.050 -0.013 0.000 1.071 671 N CB -0.946 37.542 38.487 0.003 0.000 1.040 671 N HN 1.445 nan 8.380 nan 0.000 0.620 672 T N -3.177 111.350 114.554 -0.046 0.000 0.541 672 T HA -0.269 4.081 4.350 0.000 0.000 0.774 672 T C 0.523 175.186 174.700 -0.061 0.000 0.992 672 T CA 0.933 63.000 62.100 -0.056 0.000 4.077 672 T CB -0.661 68.180 68.868 -0.045 0.000 2.303 672 T HN 0.349 nan 8.240 nan 0.000 0.398 673 L N 0.732 121.904 121.223 -0.085 0.000 2.354 673 L HA 0.412 4.752 4.340 0.000 0.000 0.212 673 L C 2.599 179.415 176.870 -0.090 0.000 1.091 673 L CA 1.818 56.588 54.840 -0.116 0.000 0.828 673 L CB -0.780 41.151 42.059 -0.212 0.000 0.973 673 L HN 0.788 nan 8.230 nan 0.000 0.461 674 K N -0.351 120.010 120.400 -0.065 0.000 2.103 674 K HA -0.142 4.178 4.320 0.000 0.000 0.204 674 K C 1.812 178.399 176.600 -0.022 0.000 1.052 674 K CA 1.456 57.719 56.287 -0.040 0.000 0.945 674 K CB 0.105 32.586 32.500 -0.031 0.000 0.722 674 K HN 0.437 nan 8.250 nan 0.000 0.443 675 E N 0.052 120.240 120.200 -0.020 0.000 2.031 675 E HA -0.182 4.168 4.350 0.000 0.000 0.193 675 E C 1.972 178.576 176.600 0.008 0.000 0.994 675 E CA 1.527 57.923 56.400 -0.006 0.000 0.800 675 E CB -0.056 29.641 29.700 -0.004 0.000 0.752 675 E HN 0.042 nan 8.360 nan 0.000 0.447 676 V N 1.325 121.242 119.914 0.006 0.000 2.282 676 V HA -0.312 3.808 4.120 0.000 0.000 0.249 676 V C 2.255 178.370 176.094 0.036 0.000 1.057 676 V CA 2.198 64.513 62.300 0.026 0.000 1.032 676 V CB -0.539 31.292 31.823 0.014 0.000 0.645 676 V HN 0.242 nan 8.190 nan 0.000 0.447 677 E N 0.421 120.629 120.200 0.013 0.000 2.038 677 E HA -0.230 4.120 4.350 0.000 0.000 0.195 677 E C 2.352 178.970 176.600 0.030 0.000 1.000 677 E CA 2.238 58.651 56.400 0.022 0.000 0.803 677 E CB -0.285 29.417 29.700 0.002 0.000 0.750 677 E HN 0.829 nan 8.360 nan 0.000 0.448 678 T N -1.952 112.611 114.554 0.015 0.000 2.915 678 T HA -0.055 4.295 4.350 0.000 0.000 0.269 678 T C 2.021 176.723 174.700 0.004 0.000 1.071 678 T CA 1.185 63.288 62.100 0.005 0.000 1.132 678 T CB -0.176 68.688 68.868 -0.008 0.000 0.878 678 T HN -0.038 nan 8.240 nan 0.000 0.479 679 S N 2.102 117.821 115.700 0.032 0.000 2.355 679 S HA 0.116 4.586 4.470 0.000 0.000 0.222 679 S C 1.979 176.676 174.600 0.161 0.000 1.031 679 S CA 0.999 59.236 58.200 0.062 0.000 0.993 679 S CB -0.530 62.737 63.200 0.112 0.000 0.859 679 S HN 0.425 nan 8.310 nan 0.000 0.453 680 L N 1.475 122.806 121.223 0.180 0.000 2.056 680 L HA -0.071 4.269 4.340 0.000 0.000 0.207 680 L C 2.592 179.563 176.870 0.168 0.000 1.078 680 L CA 0.920 55.895 54.840 0.226 0.000 0.749 680 L CB -0.856 41.282 42.059 0.133 0.000 0.901 680 L HN 0.221 nan 8.230 nan 0.000 0.433 681 S N -0.105 115.644 115.700 0.082 0.000 2.365 681 S HA -0.214 4.256 4.470 0.000 0.000 0.225 681 S C 2.079 176.687 174.600 0.013 0.000 1.039 681 S CA 1.369 59.594 58.200 0.042 0.000 1.033 681 S CB -0.346 62.865 63.200 0.018 0.000 0.887 681 S HN 0.361 nan 8.310 nan 0.000 0.447 682 R N -0.167 120.302 120.500 -0.051 0.000 2.105 682 R HA -0.055 4.285 4.340 0.000 0.000 0.239 682 R C 2.064 178.254 176.300 -0.183 0.000 1.135 682 R CA 1.439 57.444 56.100 -0.157 0.000 0.967 682 R CB -0.519 29.619 30.300 -0.269 0.000 0.861 682 R HN 0.422 nan 8.270 nan 0.000 0.442 683 F N 0.899 120.849 119.950 -0.001 0.000 2.113 683 F HA -0.147 4.380 4.527 0.000 0.000 0.297 683 F C 2.387 178.184 175.800 -0.005 0.000 1.103 683 F CA 1.035 59.033 58.000 -0.003 0.000 1.248 683 F CB -0.066 38.933 39.000 -0.002 0.000 0.999 683 F HN -0.066 nan 8.300 nan 0.000 0.475 684 E N -0.018 120.290 120.200 0.180 0.000 2.204 684 E HA -0.225 4.125 4.350 0.000 0.000 0.194 684 E C 1.949 178.584 176.600 0.058 0.000 0.989 684 E CA 0.749 57.210 56.400 0.101 0.000 0.824 684 E CB -0.302 29.447 29.700 0.081 0.000 0.756 684 E HN 0.396 nan 8.360 nan 0.000 0.477 685 Q N -0.000 119.823 119.800 0.038 0.000 2.291 685 Q HA -0.078 4.263 4.340 0.000 0.000 0.205 685 Q C 0.324 176.330 176.000 0.010 0.000 0.970 685 Q CA 1.042 56.852 55.803 0.012 0.000 0.876 685 Q CB 0.191 28.922 28.738 -0.011 0.000 0.935 685 Q HN 0.145 nan 8.270 nan 0.000 0.455 686 N N -1.140 117.575 118.700 0.024 0.000 2.234 686 N HA 0.181 4.921 4.740 0.000 0.000 0.227 686 N C -0.081 175.456 175.510 0.044 0.000 1.151 686 N CA 0.685 53.750 53.050 0.025 0.000 0.865 686 N CB 1.274 39.770 38.487 0.015 0.000 1.066 686 N HN 0.268 nan 8.380 nan 0.000 0.515 687 G N 0.799 109.628 108.800 0.048 0.000 2.225 687 G HA2 -0.296 3.664 3.960 0.000 0.000 0.267 687 G HA3 -0.296 3.664 3.960 0.000 0.000 0.267 687 G C -0.201 174.727 174.900 0.048 0.000 1.024 687 G CA 0.031 45.154 45.100 0.039 0.000 0.784 687 G HN 0.349 nan 8.290 nan 0.000 0.507 688 I N 1.655 122.284 120.570 0.098 0.000 2.306 688 I HA 0.334 4.504 4.170 0.000 0.000 0.288 688 I C -2.029 174.104 176.117 0.027 0.000 1.036 688 I CA -2.435 58.916 61.300 0.085 0.000 1.221 688 I CB 1.620 39.738 38.000 0.197 0.000 1.385 688 I HN -0.140 nan 8.210 nan 0.000 0.472 689 P HA 0.155 nan 4.420 nan 0.000 0.281 689 P C -0.690 176.538 177.300 -0.121 0.000 1.252 689 P CA -0.250 62.822 63.100 -0.048 0.000 0.778 689 P CB 0.905 32.580 31.700 -0.040 0.000 0.895 690 V N 4.948 124.789 119.914 -0.121 0.000 2.350 690 V HA 0.157 4.277 4.120 0.000 0.000 0.276 690 V C 1.614 177.640 176.094 -0.113 0.000 1.028 690 V CA -0.232 61.959 62.300 -0.182 0.000 0.860 690 V CB 1.177 32.878 31.823 -0.203 0.000 0.990 690 V HN 0.435 nan 8.190 nan 0.000 0.453 691 K N 3.752 124.054 120.400 -0.163 0.000 2.097 691 K HA 0.119 4.439 4.320 0.000 0.000 0.206 691 K C 0.799 177.354 176.600 -0.075 0.000 1.049 691 K CA 1.502 57.692 56.287 -0.162 0.000 0.933 691 K CB -0.144 32.157 32.500 -0.332 0.000 0.717 691 K HN 0.963 nan 8.250 nan 0.000 0.442 692 G N -2.379 106.361 108.800 -0.100 0.000 2.340 692 G HA2 0.385 4.345 3.960 0.000 0.000 0.299 692 G HA3 0.385 4.345 3.960 0.000 0.000 0.299 692 G C -1.820 173.111 174.900 0.052 0.000 1.291 692 G CA -0.557 44.602 45.100 0.097 0.000 0.841 692 G HN -0.109 nan 8.290 nan 0.000 0.500 693 V N 0.255 120.245 119.914 0.126 0.000 2.628 693 V HA 0.632 4.752 4.120 0.000 0.000 0.306 693 V C -0.416 175.744 176.094 0.109 0.000 1.045 693 V CA -0.590 61.762 62.300 0.087 0.000 0.905 693 V CB 1.683 33.550 31.823 0.074 0.000 0.997 693 V HN 0.600 nan 8.190 nan 0.000 0.436 694 I N 4.446 125.065 120.570 0.081 0.000 2.362 694 I HA 0.396 4.566 4.170 0.000 0.000 0.289 694 I C -0.465 175.694 176.117 0.071 0.000 0.994 694 I CA -0.284 61.067 61.300 0.085 0.000 1.158 694 I CB 1.625 39.672 38.000 0.077 0.000 1.315 694 I HN 0.384 nan 8.210 nan 0.000 0.451 695 L N 6.697 127.957 121.223 0.063 0.000 2.282 695 L HA 0.311 4.651 4.340 0.000 0.000 0.287 695 L C -0.048 176.843 176.870 0.034 0.000 1.075 695 L CA -0.147 54.724 54.840 0.053 0.000 0.839 695 L CB 0.275 42.364 42.059 0.050 0.000 1.219 695 L HN 0.585 nan 8.230 nan 0.000 0.434 696 N N 0.833 119.562 118.700 0.048 0.000 2.476 696 N HA 0.230 4.970 4.740 0.000 0.000 0.275 696 N C 0.231 175.740 175.510 -0.000 0.000 1.190 696 N CA -0.025 53.045 53.050 0.033 0.000 0.977 696 N CB 1.281 39.807 38.487 0.065 0.000 1.200 696 N HN 0.408 nan 8.380 nan 0.000 0.515 697 S N -0.333 115.336 115.700 -0.052 0.000 3.631 697 S HA -0.168 4.302 4.470 0.000 0.000 0.366 697 S C 0.041 174.580 174.600 -0.102 0.000 0.993 697 S CA 0.183 58.351 58.200 -0.052 0.000 1.167 697 S CB -1.815 61.389 63.200 0.007 0.000 0.909 697 S HN 0.436 nan 8.310 nan 0.000 0.478 698 I N 1.999 122.328 120.570 -0.402 0.000 2.575 698 I HA 0.445 4.615 4.170 0.000 0.000 0.285 698 I C 0.509 176.058 176.117 -0.947 0.000 1.085 698 I CA -0.082 60.557 61.300 -1.101 0.000 1.403 698 I CB 0.515 37.812 38.000 -1.172 0.000 1.409 698 I HN 0.374 nan 8.210 nan 0.000 0.557 699 F N 3.943 123.277 119.950 -1.027 0.000 2.603 699 F HA 0.650 5.177 4.527 -0.000 0.000 0.317 699 F C -0.110 175.434 175.800 -0.426 0.000 1.066 699 F CA -1.444 56.216 58.000 -0.567 0.000 0.941 699 F CB 0.868 39.739 39.000 -0.217 0.000 1.291 699 F HN 0.421 nan 8.300 nan 0.000 0.472 700 R N 1.672 122.265 120.500 0.155 0.000 2.582 700 R HA 0.532 4.872 4.340 0.000 0.000 0.271 700 R C -0.410 176.079 176.300 0.316 0.000 1.078 700 R CA -0.563 55.715 56.100 0.296 0.000 1.127 700 R CB 1.293 31.773 30.300 0.300 0.000 1.038 700 R HN 1.007 nan 8.270 nan 0.000 0.500 701 R N 1.389 122.044 120.500 0.258 0.000 2.197 701 R HA 0.225 4.565 4.340 0.000 0.000 0.188 701 R C 0.576 177.011 176.300 0.226 0.000 1.015 701 R CA 0.363 56.639 56.100 0.293 0.000 1.132 701 R CB 0.035 30.563 30.300 0.379 0.000 1.134 701 R HN 0.671 nan 8.270 nan 0.000 0.560 702 A N 1.346 124.294 122.820 0.214 0.000 2.272 702 A HA 0.326 4.646 4.320 0.000 0.000 0.275 702 A C 0.660 178.316 177.584 0.120 0.000 1.096 702 A CA 0.012 52.142 52.037 0.154 0.000 0.822 702 A CB 0.569 19.661 19.000 0.154 0.000 1.088 702 A HN 0.358 nan 8.150 nan 0.000 0.495 703 S N -0.893 114.863 115.700 0.095 0.000 2.900 703 S HA 0.504 4.974 4.470 0.000 0.000 0.253 703 S C 0.968 175.619 174.600 0.084 0.000 1.029 703 S CA 0.486 58.737 58.200 0.084 0.000 1.096 703 S CB -0.630 62.615 63.200 0.076 0.000 1.067 703 S HN 1.456 nan 8.310 nan 0.000 0.610 704 A N 2.301 125.171 122.820 0.083 0.000 3.184 704 A HA 0.286 4.607 4.320 0.000 0.000 0.522 704 A C 0.379 178.055 177.584 0.153 0.000 0.679 704 A CA 1.041 53.129 52.037 0.084 0.000 1.974 704 A CB -0.831 18.186 19.000 0.028 0.000 1.115 704 A HN 1.388 nan 8.150 nan 0.000 0.633 705 Y N -1.784 118.550 120.300 0.057 0.000 2.445 705 Y HA 0.496 5.046 4.550 -0.000 0.000 0.332 705 Y C -0.521 175.418 175.900 0.066 0.000 1.037 705 Y CA -1.081 57.053 58.100 0.057 0.000 1.296 705 Y CB 0.617 39.104 38.460 0.046 0.000 1.099 705 Y HN 0.676 nan 8.280 nan 0.000 0.496 706 Q N 3.801 123.697 119.800 0.160 0.000 3.141 706 Q HA -0.248 4.092 4.340 0.000 0.000 0.038 706 Q C -1.101 174.953 176.000 0.090 0.000 1.659 706 Q CA 2.225 58.094 55.803 0.111 0.000 0.282 706 Q CB -0.356 28.484 28.738 0.170 0.000 0.586 706 Q HN 1.156 nan 8.270 nan 0.000 0.323 707 D N -1.062 119.467 120.400 0.215 0.000 3.047 707 D HA 0.055 4.695 4.640 0.000 0.000 0.310 707 D C -0.194 176.175 176.300 0.115 0.000 1.232 707 D CA 0.118 54.299 54.000 0.302 0.000 0.709 707 D CB -0.389 40.555 40.800 0.239 0.000 1.284 707 D HN 0.446 nan 8.370 nan 0.000 0.458 708 Y N -0.881 119.392 120.300 -0.044 0.000 2.453 708 Y HA 0.496 5.046 4.550 0.000 0.000 0.273 708 Y C 1.808 177.598 175.900 -0.184 0.000 1.130 708 Y CA 1.172 59.243 58.100 -0.048 0.000 1.271 708 Y CB -0.859 37.600 38.460 -0.002 0.000 1.253 708 Y HN 0.373 nan 8.280 nan 0.000 0.512 709 G N -0.012 108.427 108.800 -0.602 0.000 2.394 709 G HA2 -0.077 3.883 3.960 0.000 0.000 0.215 709 G HA3 -0.077 3.883 3.960 0.000 0.000 0.215 709 G C -0.160 174.440 174.900 -0.500 0.000 1.165 709 G CA 1.037 45.893 45.100 -0.405 0.000 0.784 709 G HN 0.561 nan 8.290 nan 0.000 0.535 710 Y N 0.061 119.927 120.300 -0.724 0.000 2.549 710 Y HA 0.665 5.216 4.550 0.000 0.000 0.339 710 Y C -1.679 173.793 175.900 -0.713 0.000 1.053 710 Y CA -2.834 54.848 58.100 -0.697 0.000 1.105 710 Y CB 1.401 39.565 38.460 -0.492 0.000 1.258 710 Y HN 0.207 nan 8.280 nan 0.000 0.478 711 Y N 1.244 120.998 120.300 -0.910 0.000 2.358 711 Y HA 0.589 5.139 4.550 0.000 0.000 0.324 711 Y C -1.140 174.211 175.900 -0.916 0.000 1.123 711 Y CA -1.130 56.379 58.100 -0.985 0.000 1.067 711 Y CB 1.432 39.602 38.460 -0.483 0.000 1.230 711 Y HN 0.658 nan 8.280 nan 0.000 0.429 712 E N 2.263 121.945 120.200 -0.864 0.000 2.314 712 E HA 0.480 4.830 4.350 0.000 0.000 0.272 712 E C -1.924 174.357 176.600 -0.533 0.000 0.884 712 E CA -1.196 54.902 56.400 -0.504 0.000 0.753 712 E CB 2.379 32.053 29.700 -0.043 0.000 1.213 712 E HN 0.620 nan 8.360 nan 0.000 0.432 713 Y N 0.696 121.026 120.300 0.050 0.000 2.364 713 Y HA 0.205 4.755 4.550 0.000 0.000 0.340 713 Y C 0.230 176.203 175.900 0.123 0.000 0.975 713 Y CA -0.807 57.344 58.100 0.085 0.000 1.089 713 Y CB 1.353 39.873 38.460 0.101 0.000 1.192 713 Y HN 0.411 nan 8.280 nan 0.000 0.454 714 E N 3.284 123.625 120.200 0.235 0.000 1.814 714 E HA -0.007 4.343 4.350 0.000 0.000 0.264 714 E C -1.094 175.610 176.600 0.173 0.000 1.179 714 E CA -0.265 56.237 56.400 0.170 0.000 0.972 714 E CB 0.017 29.782 29.700 0.108 0.000 1.077 714 E HN 0.708 nan 8.360 nan 0.000 0.417 715 Y N 4.309 124.655 120.300 0.077 0.000 2.724 715 Y HA 0.094 4.644 4.550 -0.000 0.000 0.354 715 Y C -0.397 175.519 175.900 0.028 0.000 1.270 715 Y CA 0.104 58.232 58.100 0.048 0.000 1.902 715 Y CB -0.080 38.404 38.460 0.041 0.000 1.981 715 Y HN 0.140 nan 8.280 nan 0.000 0.428 716 K N 1.193 121.549 120.400 -0.074 0.000 2.270 716 K HA 0.413 4.733 4.320 0.000 0.000 0.255 716 K C 0.478 177.003 176.600 -0.125 0.000 0.936 716 K CA -0.786 55.465 56.287 -0.060 0.000 0.809 716 K CB 1.674 34.169 32.500 -0.008 0.000 1.131 716 K HN 0.252 nan 8.250 nan 0.000 0.427 717 S N 0.000 115.640 115.700 -0.099 0.000 2.498 717 S HA 0.000 4.470 4.470 0.000 0.000 0.327 717 S CA 0.000 58.144 58.200 -0.094 0.000 1.107 717 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 717 S HN 0.000 nan 8.310 nan 0.000 0.517