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 3ki2_1_A DATA FIRST_RESID 423 DATA SEQUENCE GSHMAVITPQ GVTNWTYQEL EATHQALTRE GYVFVGYHGT NHVAAQTIVN DATA SEQUENCE RIAPXXXXXX XXNEEKWGGL YVATHAEVAH GYARIKEGTG EYGLPTRAER DATA SEQUENCE DARGVMLRVY IPRASLERFY RTNTPLENAE EHITQVIGHS LPLRNEAFTG DATA SEQUENCE PESAGGEDET VIGWDMAIHA VAIPSTIPGN AYEELAIDEE AVAKEQSIST DATA SEQUENCE KPPYKE 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 423 G HA2 0.000 nan 3.960 nan 0.000 0.244 423 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 423 G C 0.000 174.901 174.900 0.001 0.000 0.946 423 G CA 0.000 45.109 45.100 0.016 0.000 0.502 424 S N -1.001 114.671 115.700 -0.048 0.000 2.395 424 S HA 0.023 4.493 4.470 0.001 0.000 0.225 424 S C 0.655 175.160 174.600 -0.158 0.000 1.027 424 S CA 0.856 58.974 58.200 -0.136 0.000 0.965 424 S CB -0.307 62.753 63.200 -0.233 0.000 0.812 424 S HN 0.553 nan 8.310 nan 0.000 0.482 425 H N 1.355 120.486 119.070 0.100 0.000 3.067 425 H HA 0.620 5.177 4.556 0.001 0.000 0.265 425 H C -0.711 174.772 175.328 0.258 0.000 1.234 425 H CA 0.129 56.286 56.048 0.182 0.000 1.452 425 H CB 0.337 30.188 29.762 0.148 0.000 1.527 425 H HN 0.354 nan 8.280 nan 0.000 0.486 426 M N 2.240 122.039 119.600 0.332 0.000 2.274 426 M HA 0.401 4.882 4.480 0.001 0.000 0.272 426 M C -1.266 175.060 176.300 0.043 0.000 1.053 426 M CA -0.451 54.917 55.300 0.113 0.000 0.978 426 M CB 1.354 33.972 32.600 0.030 0.000 1.836 426 M HN 0.440 nan 8.290 nan 0.000 0.484 427 A N 3.647 126.276 122.820 -0.317 0.000 2.498 427 A HA 0.580 4.901 4.320 0.001 0.000 0.239 427 A C -0.704 176.785 177.584 -0.159 0.000 1.068 427 A CA -0.287 51.553 52.037 -0.328 0.000 0.766 427 A CB 0.078 18.491 19.000 -0.979 0.000 1.003 427 A HN 0.777 nan 8.150 nan 0.000 0.497 428 V N 4.467 124.353 119.914 -0.046 0.000 2.384 428 V HA 0.273 4.394 4.120 0.001 0.000 0.287 428 V C -0.008 176.077 176.094 -0.014 0.000 1.020 428 V CA -0.177 62.108 62.300 -0.024 0.000 0.850 428 V CB 1.167 32.996 31.823 0.011 0.000 0.987 428 V HN 0.711 nan 8.190 nan 0.000 0.436 429 I N 5.396 125.957 120.570 -0.015 0.000 2.352 429 I HA 0.392 4.562 4.170 0.001 0.000 0.290 429 I C 0.782 176.919 176.117 0.033 0.000 1.036 429 I CA 0.293 61.603 61.300 0.017 0.000 1.336 429 I CB 1.430 39.449 38.000 0.032 0.000 1.407 429 I HN 0.799 nan 8.210 nan 0.000 0.497 430 T N 2.712 117.275 114.554 0.015 0.000 2.940 430 T HA 0.452 4.802 4.350 0.001 0.000 0.288 430 T C -2.187 172.420 174.700 -0.154 0.000 1.045 430 T CA -2.065 60.018 62.100 -0.028 0.000 1.018 430 T CB 1.918 70.767 68.868 -0.031 0.000 1.151 430 T HN 0.181 nan 8.240 nan 0.000 0.529 431 P HA -0.005 nan 4.420 nan 0.000 0.221 431 P C 0.886 177.945 177.300 -0.402 0.000 1.145 431 P CA 0.831 63.455 63.100 -0.794 0.000 0.795 431 P CB 0.024 31.415 31.700 -0.515 0.000 0.775 432 Q N -0.898 118.793 119.800 -0.182 0.000 2.280 432 Q HA 0.370 4.711 4.340 0.001 0.000 0.202 432 Q C 1.010 176.991 176.000 -0.031 0.000 0.903 432 Q CA 0.376 56.130 55.803 -0.082 0.000 0.948 432 Q CB -0.285 28.427 28.738 -0.043 0.000 1.058 432 Q HN 0.156 nan 8.270 nan 0.000 0.493 433 G N -1.185 107.595 108.800 -0.032 0.000 2.526 433 G HA2 -0.194 3.767 3.960 0.001 0.000 0.250 433 G HA3 -0.194 3.767 3.960 0.001 0.000 0.250 433 G C -0.894 174.033 174.900 0.045 0.000 1.289 433 G CA -0.695 44.424 45.100 0.032 0.000 0.947 433 G HN 0.025 nan 8.290 nan 0.000 0.517 434 V N 1.543 121.502 119.914 0.075 0.000 2.572 434 V HA 0.544 4.665 4.120 0.001 0.000 0.291 434 V C 1.267 177.425 176.094 0.106 0.000 1.039 434 V CA 0.941 63.289 62.300 0.081 0.000 1.055 434 V CB 0.514 32.402 31.823 0.109 0.000 0.969 434 V HN 1.538 nan 8.190 nan 0.000 0.482 435 T N 0.595 115.207 114.554 0.097 0.000 2.907 435 T HA 0.525 4.875 4.350 0.001 0.000 0.290 435 T C -0.031 174.769 174.700 0.165 0.000 1.066 435 T CA -0.699 61.471 62.100 0.117 0.000 1.012 435 T CB 1.169 70.081 68.868 0.073 0.000 1.184 435 T HN 0.638 nan 8.240 nan 0.000 0.522 436 N N 0.037 118.841 118.700 0.172 0.000 2.738 436 N HA -0.129 4.611 4.740 0.001 0.000 0.249 436 N C -1.342 174.395 175.510 0.378 0.000 1.047 436 N CA 1.042 54.215 53.050 0.205 0.000 0.707 436 N CB -1.210 37.366 38.487 0.149 0.000 0.937 436 N HN 0.715 nan 8.380 nan 0.000 0.545 437 W N 1.214 122.552 121.300 0.063 0.000 2.725 437 W HA 0.249 4.910 4.660 0.001 0.000 0.305 437 W C -0.421 176.138 176.519 0.066 0.000 1.045 437 W CA -0.433 56.951 57.345 0.066 0.000 1.202 437 W CB 0.730 30.231 29.460 0.069 0.000 1.083 437 W HN 0.118 nan 8.180 nan 0.000 0.343 438 T N 0.422 114.856 114.554 -0.200 0.000 2.927 438 T HA 0.151 4.501 4.350 0.001 0.000 0.281 438 T C 0.554 175.027 174.700 -0.378 0.000 0.998 438 T CA -0.239 61.751 62.100 -0.184 0.000 1.019 438 T CB 1.797 70.601 68.868 -0.106 0.000 1.061 438 T HN 0.395 nan 8.240 nan 0.000 0.518 439 Y N 0.649 120.792 120.300 -0.262 0.000 2.207 439 Y HA -0.183 4.367 4.550 0.001 0.000 0.287 439 Y C 2.831 178.554 175.900 -0.295 0.000 1.156 439 Y CA 2.225 60.170 58.100 -0.258 0.000 1.182 439 Y CB -0.354 38.017 38.460 -0.147 0.000 0.979 439 Y HN 0.865 nan 8.280 nan 0.000 0.521 440 Q N 0.108 119.699 119.800 -0.348 0.000 2.096 440 Q HA -0.251 4.089 4.340 0.001 0.000 0.204 440 Q C 2.008 177.692 176.000 -0.527 0.000 0.982 440 Q CA 2.184 57.756 55.803 -0.385 0.000 0.850 440 Q CB -0.133 28.485 28.738 -0.199 0.000 0.901 440 Q HN 0.670 nan 8.270 nan 0.000 0.422 441 E N 0.060 119.893 120.200 -0.612 0.000 2.072 441 E HA -0.192 4.159 4.350 0.001 0.000 0.191 441 E C 2.030 178.079 176.600 -0.918 0.000 0.985 441 E CA 0.973 56.928 56.400 -0.742 0.000 0.801 441 E CB -0.103 29.153 29.700 -0.740 0.000 0.750 441 E HN 0.266 nan 8.360 nan 0.000 0.452 442 L N 1.718 122.238 121.223 -1.172 0.000 2.017 442 L HA -0.197 4.143 4.340 0.001 0.000 0.208 442 L C 2.250 178.862 176.870 -0.430 0.000 1.073 442 L CA 1.950 56.363 54.840 -0.712 0.000 0.745 442 L CB -0.430 41.306 42.059 -0.538 0.000 0.894 442 L HN 0.078 nan 8.230 nan 0.000 0.432 443 E N -0.475 119.316 120.200 -0.682 0.000 2.085 443 E HA -0.262 4.089 4.350 0.001 0.000 0.194 443 E C 2.036 178.504 176.600 -0.220 0.000 0.994 443 E CA 1.296 57.401 56.400 -0.493 0.000 0.801 443 E CB -0.187 29.103 29.700 -0.684 0.000 0.743 443 E HN 0.632 nan 8.360 nan 0.000 0.453 444 A N 0.315 122.975 122.820 -0.267 0.000 1.902 444 A HA -0.154 4.166 4.320 0.001 0.000 0.217 444 A C 2.375 179.903 177.584 -0.092 0.000 1.181 444 A CA 1.983 53.921 52.037 -0.165 0.000 0.623 444 A CB -0.896 17.978 19.000 -0.210 0.000 0.818 444 A HN 0.350 nan 8.150 nan 0.000 0.443 445 T N -1.265 113.247 114.554 -0.072 0.000 2.746 445 T HA -0.171 4.179 4.350 0.001 0.000 0.267 445 T C 1.853 176.526 174.700 -0.046 0.000 1.039 445 T CA 1.866 63.966 62.100 0.000 0.000 1.142 445 T CB -0.453 68.512 68.868 0.162 0.000 0.866 445 T HN 0.793 nan 8.240 nan 0.000 0.444 446 H N 1.298 120.314 119.070 -0.089 0.000 2.319 446 H HA -0.063 4.493 4.556 0.001 0.000 0.299 446 H C 2.392 177.695 175.328 -0.042 0.000 1.092 446 H CA 1.824 57.840 56.048 -0.054 0.000 1.302 446 H CB -0.146 29.625 29.762 0.016 0.000 1.373 446 H HN 0.388 nan 8.280 nan 0.000 0.497 447 Q N -0.374 119.415 119.800 -0.019 0.000 2.084 447 Q HA -0.129 4.212 4.340 0.001 0.000 0.202 447 Q C 2.591 178.539 176.000 -0.086 0.000 0.978 447 Q CA 1.217 56.990 55.803 -0.049 0.000 0.844 447 Q CB -0.162 28.571 28.738 -0.009 0.000 0.898 447 Q HN 0.625 nan 8.270 nan 0.000 0.426 448 A N 0.868 123.640 122.820 -0.078 0.000 1.902 448 A HA -0.166 4.154 4.320 0.001 0.000 0.217 448 A C 2.073 179.614 177.584 -0.072 0.000 1.181 448 A CA 1.140 53.140 52.037 -0.062 0.000 0.623 448 A CB -0.682 18.290 19.000 -0.047 0.000 0.818 448 A HN 0.286 nan 8.150 nan 0.000 0.443 449 L N -0.825 120.303 121.223 -0.157 0.000 2.046 449 L HA -0.162 4.178 4.340 0.001 0.000 0.208 449 L C 2.804 179.664 176.870 -0.016 0.000 1.077 449 L CA 1.717 56.470 54.840 -0.145 0.000 0.747 449 L CB -0.872 40.873 42.059 -0.524 0.000 0.896 449 L HN 0.344 nan 8.230 nan 0.000 0.432 450 T N -0.626 113.844 114.554 -0.139 0.000 2.684 450 T HA -0.197 4.154 4.350 0.001 0.000 0.267 450 T C 2.013 176.693 174.700 -0.033 0.000 1.036 450 T CA 1.275 63.322 62.100 -0.088 0.000 1.148 450 T CB -0.183 68.595 68.868 -0.151 0.000 0.863 450 T HN 0.288 nan 8.240 nan 0.000 0.436 451 R N 0.840 121.319 120.500 -0.035 0.000 2.120 451 R HA -0.040 4.301 4.340 0.001 0.000 0.234 451 R C 2.197 178.488 176.300 -0.015 0.000 1.123 451 R CA 0.932 57.019 56.100 -0.021 0.000 0.975 451 R CB -0.120 30.169 30.300 -0.019 0.000 0.866 451 R HN 0.356 nan 8.270 nan 0.000 0.446 452 E N -0.609 119.599 120.200 0.013 0.000 2.482 452 E HA 0.001 4.352 4.350 0.001 0.000 0.196 452 E C 1.080 177.624 176.600 -0.094 0.000 1.047 452 E CA 0.775 57.181 56.400 0.009 0.000 0.869 452 E CB 0.475 30.247 29.700 0.120 0.000 0.836 452 E HN 0.575 nan 8.360 nan 0.000 0.520 453 G N 0.538 109.292 108.800 -0.077 0.000 2.148 453 G HA2 -0.253 3.707 3.960 0.001 0.000 0.203 453 G HA3 -0.253 3.707 3.960 0.001 0.000 0.203 453 G C -0.208 174.574 174.900 -0.197 0.000 0.993 453 G CA -0.246 44.765 45.100 -0.149 0.000 0.661 453 G HN 0.178 nan 8.290 nan 0.000 0.518 454 Y N -0.488 119.797 120.300 -0.026 0.000 2.307 454 Y HA 0.583 5.133 4.550 0.001 0.000 0.324 454 Y C 0.732 176.686 175.900 0.089 0.000 1.238 454 Y CA -0.588 57.532 58.100 0.033 0.000 1.280 454 Y CB 1.778 40.262 38.460 0.039 0.000 1.248 454 Y HN 0.078 nan 8.280 nan 0.000 0.508 455 V N 3.689 123.772 119.914 0.282 0.000 2.638 455 V HA 0.187 4.307 4.120 0.001 0.000 0.306 455 V C -0.773 175.363 176.094 0.070 0.000 1.052 455 V CA -1.303 61.085 62.300 0.147 0.000 0.885 455 V CB 1.638 33.430 31.823 -0.052 0.000 0.999 455 V HN 0.578 nan 8.190 nan 0.000 0.424 456 F N 5.475 125.305 119.950 -0.200 0.000 2.538 456 F HA 0.338 4.865 4.527 0.001 0.000 0.371 456 F C 0.993 176.573 175.800 -0.367 0.000 1.087 456 F CA 0.521 58.160 58.000 -0.602 0.000 1.250 456 F CB 1.287 39.981 39.000 -0.510 0.000 1.110 456 F HN 0.346 nan 8.300 nan 0.000 0.570 457 V N 2.550 121.826 119.914 -1.064 0.000 3.548 457 V HA 0.739 4.860 4.120 0.001 0.000 0.279 457 V C 0.512 176.115 176.094 -0.817 0.000 1.446 457 V CA 0.468 62.326 62.300 -0.737 0.000 1.023 457 V CB -0.195 31.381 31.823 -0.412 0.000 0.820 457 V HN 1.273 nan 8.190 nan 0.000 0.438 458 G N -0.907 106.965 108.800 -1.547 0.000 2.336 458 G HA2 0.345 4.306 3.960 0.001 0.000 0.300 458 G HA3 0.345 4.306 3.960 0.001 0.000 0.300 458 G C -1.870 172.733 174.900 -0.495 0.000 1.375 458 G CA -0.767 43.841 45.100 -0.820 0.000 0.885 458 G HN 0.110 nan 8.290 nan 0.000 0.599 459 Y N 0.065 120.415 120.300 0.083 0.000 2.310 459 Y HA 0.621 5.172 4.550 0.001 0.000 0.326 459 Y C 0.578 176.591 175.900 0.187 0.000 1.151 459 Y CA 0.080 58.305 58.100 0.208 0.000 1.195 459 Y CB 1.741 40.341 38.460 0.234 0.000 1.210 459 Y HN 0.739 nan 8.280 nan 0.000 0.483 460 H N 1.089 120.330 119.070 0.284 0.000 2.646 460 H HA 0.565 5.121 4.556 0.001 0.000 0.328 460 H C -0.313 175.138 175.328 0.205 0.000 0.998 460 H CA -0.690 55.473 56.048 0.191 0.000 1.225 460 H CB 0.894 30.736 29.762 0.134 0.000 1.457 460 H HN 0.835 nan 8.280 nan 0.000 0.505 461 G N 3.129 111.817 108.800 -0.186 0.000 2.348 461 G HA2 0.492 4.453 3.960 0.001 0.000 0.312 461 G HA3 0.492 4.453 3.960 0.001 0.000 0.312 461 G C -0.718 174.067 174.900 -0.192 0.000 1.126 461 G CA -0.147 44.912 45.100 -0.067 0.000 0.865 461 G HN 0.690 nan 8.290 nan 0.000 0.474 462 T N -0.332 114.220 114.554 -0.004 0.000 2.665 462 T HA 0.425 4.776 4.350 0.001 0.000 0.303 462 T C -0.383 174.363 174.700 0.077 0.000 1.334 462 T CA -0.611 61.515 62.100 0.044 0.000 1.011 462 T CB 0.813 69.766 68.868 0.141 0.000 1.573 462 T HN 0.845 nan 8.240 nan 0.000 0.492 463 N N 0.367 119.110 118.700 0.073 0.000 2.381 463 N HA 0.213 4.953 4.740 0.001 0.000 0.254 463 N C 1.346 176.889 175.510 0.055 0.000 1.264 463 N CA 0.168 53.258 53.050 0.067 0.000 0.942 463 N CB 0.159 38.657 38.487 0.018 0.000 1.190 463 N HN 0.827 nan 8.380 nan 0.000 0.495 464 H N -0.899 118.200 119.070 0.049 0.000 2.457 464 H HA -0.024 4.533 4.556 0.001 0.000 0.294 464 H C 1.111 176.463 175.328 0.039 0.000 1.064 464 H CA 1.144 57.218 56.048 0.043 0.000 1.330 464 H CB -0.502 29.280 29.762 0.033 0.000 1.395 464 H HN 0.325 nan 8.280 nan 0.000 0.541 465 V N 1.895 121.519 119.914 -0.484 0.000 2.283 465 V HA -0.139 3.981 4.120 0.001 0.000 0.243 465 V C 3.232 179.273 176.094 -0.089 0.000 1.039 465 V CA 1.637 63.770 62.300 -0.278 0.000 1.016 465 V CB -1.151 30.478 31.823 -0.323 0.000 0.650 465 V HN 0.610 nan 8.190 nan 0.000 0.449 466 A N 0.152 122.938 122.820 -0.057 0.000 1.940 466 A HA -0.143 4.177 4.320 0.001 0.000 0.219 466 A C 2.395 180.013 177.584 0.057 0.000 1.176 466 A CA 2.178 54.227 52.037 0.020 0.000 0.631 466 A CB -0.773 18.266 19.000 0.065 0.000 0.814 466 A HN 0.583 nan 8.150 nan 0.000 0.446 467 A N -0.979 121.884 122.820 0.071 0.000 1.902 467 A HA -0.190 4.131 4.320 0.001 0.000 0.217 467 A C 2.144 179.764 177.584 0.059 0.000 1.181 467 A CA 2.086 54.183 52.037 0.099 0.000 0.623 467 A CB -0.499 18.570 19.000 0.116 0.000 0.818 467 A HN 0.536 nan 8.150 nan 0.000 0.443 468 Q N -0.247 119.576 119.800 0.039 0.000 2.084 468 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 468 Q C 1.999 178.005 176.000 0.010 0.000 0.978 468 Q CA 2.527 58.342 55.803 0.020 0.000 0.844 468 Q CB -0.895 27.856 28.738 0.022 0.000 0.898 468 Q HN 0.583 nan 8.270 nan 0.000 0.426 469 T N 0.511 115.071 114.554 0.010 0.000 2.746 469 T HA -0.110 4.240 4.350 0.001 0.000 0.267 469 T C 1.729 176.435 174.700 0.009 0.000 1.039 469 T CA 1.547 63.649 62.100 0.003 0.000 1.142 469 T CB -0.241 68.626 68.868 -0.002 0.000 0.866 469 T HN 0.274 nan 8.240 nan 0.000 0.444 470 I N 0.618 121.204 120.570 0.027 0.000 2.315 470 I HA -0.108 4.062 4.170 0.001 0.000 0.248 470 I C 2.420 178.552 176.117 0.025 0.000 1.117 470 I CA 0.709 62.027 61.300 0.031 0.000 1.404 470 I CB -0.306 37.718 38.000 0.040 0.000 1.071 470 I HN 0.077 nan 8.210 nan 0.000 0.419 471 V N 1.275 121.200 119.914 0.019 0.000 2.407 471 V HA -0.255 3.865 4.120 0.001 0.000 0.248 471 V C 2.143 178.228 176.094 -0.014 0.000 1.055 471 V CA 1.766 64.064 62.300 -0.003 0.000 1.049 471 V CB -0.806 31.001 31.823 -0.026 0.000 0.662 471 V HN 0.452 nan 8.190 nan 0.000 0.455 472 N N 0.108 118.802 118.700 -0.010 0.000 2.058 472 N HA -0.072 4.669 4.740 0.001 0.000 0.191 472 N C 1.119 176.625 175.510 -0.007 0.000 1.037 472 N CA 1.119 54.161 53.050 -0.012 0.000 0.848 472 N CB -0.052 38.428 38.487 -0.011 0.000 1.021 472 N HN 0.480 nan 8.380 nan 0.000 0.422 473 R N -0.326 120.173 120.500 -0.002 0.000 2.647 473 R HA 0.275 4.615 4.340 0.001 0.000 0.260 473 R C -1.675 174.632 176.300 0.011 0.000 1.154 473 R CA -0.381 55.721 56.100 0.003 0.000 1.029 473 R CB 0.643 30.939 30.300 -0.007 0.000 1.262 473 R HN -0.080 nan 8.270 nan 0.000 0.437 474 I N 3.787 124.379 120.570 0.036 0.000 2.471 474 I HA 0.464 4.634 4.170 0.001 0.000 0.286 474 I C 0.131 176.281 176.117 0.056 0.000 1.079 474 I CA 0.233 61.582 61.300 0.082 0.000 1.398 474 I CB 1.440 39.520 38.000 0.133 0.000 1.403 474 I HN 0.744 nan 8.210 nan 0.000 0.530 475 A N 8.011 130.823 122.820 -0.014 0.000 2.589 475 A HA 0.787 5.107 4.320 0.001 0.000 0.296 475 A C -2.627 174.563 177.584 -0.656 0.000 1.062 475 A CA -1.104 50.805 52.037 -0.214 0.000 0.686 475 A CB 1.115 20.012 19.000 -0.172 0.000 1.282 475 A HN 0.471 nan 8.150 nan 0.000 0.404 486 E N 1.898 122.224 120.200 0.211 0.000 2.160 486 E HA -0.108 4.242 4.350 0.001 0.000 0.195 486 E C 1.526 178.257 176.600 0.219 0.000 0.991 486 E CA 1.150 57.669 56.400 0.200 0.000 0.810 486 E CB 0.014 29.789 29.700 0.124 0.000 0.742 486 E HN 0.375 nan 8.360 nan 0.000 0.466 487 E N 0.741 121.041 120.200 0.167 0.000 2.060 487 E HA -0.144 4.206 4.350 0.001 0.000 0.189 487 E C 1.953 178.618 176.600 0.109 0.000 0.974 487 E CA 0.825 57.309 56.400 0.140 0.000 0.808 487 E CB 0.021 29.775 29.700 0.090 0.000 0.768 487 E HN 0.147 nan 8.360 nan 0.000 0.453 488 K N -0.453 119.974 120.400 0.046 0.000 2.074 488 K HA -0.164 4.156 4.320 0.001 0.000 0.209 488 K C 1.196 177.643 176.600 -0.254 0.000 1.048 488 K CA 1.697 57.896 56.287 -0.147 0.000 0.926 488 K CB -0.248 32.114 32.500 -0.231 0.000 0.713 488 K HN 0.099 nan 8.250 nan 0.000 0.444 489 W N 1.221 122.582 121.300 0.101 0.000 3.305 489 W HA 0.298 4.958 4.660 0.001 0.000 0.392 489 W C 0.476 177.121 176.519 0.210 0.000 1.121 489 W CA -0.616 56.808 57.345 0.133 0.000 1.909 489 W CB 0.077 29.634 29.460 0.162 0.000 1.065 489 W HN 0.081 nan 8.180 nan 0.000 0.714 490 G N 0.929 109.918 108.800 0.314 0.000 2.441 490 G HA2 0.484 4.444 3.960 0.001 0.000 0.243 490 G HA3 0.484 4.444 3.960 0.001 0.000 0.243 490 G C 0.182 175.168 174.900 0.143 0.000 1.281 490 G CA 0.607 45.917 45.100 0.349 0.000 0.854 490 G HN 0.281 nan 8.290 nan 0.000 0.560 491 G N -0.166 108.607 108.800 -0.044 0.000 2.324 491 G HA2 0.444 4.404 3.960 0.001 0.000 0.293 491 G HA3 0.444 4.404 3.960 0.001 0.000 0.293 491 G C -1.675 172.694 174.900 -0.884 0.000 1.297 491 G CA -0.828 43.692 45.100 -0.968 0.000 0.853 491 G HN 1.127 nan 8.290 nan 0.000 0.535 492 L N 0.774 121.323 121.223 -1.123 0.000 2.278 492 L HA 0.716 5.056 4.340 0.001 0.000 0.287 492 L C -0.969 175.809 176.870 -0.154 0.000 1.072 492 L CA -0.953 53.564 54.840 -0.538 0.000 0.819 492 L CB 0.022 41.772 42.059 -0.515 0.000 1.176 492 L HN 0.447 nan 8.230 nan 0.000 0.435 493 Y N 4.734 124.981 120.300 -0.088 0.000 2.313 493 Y HA 0.548 5.099 4.550 0.001 0.000 0.332 493 Y C 0.383 176.345 175.900 0.104 0.000 1.071 493 Y CA -0.293 57.799 58.100 -0.014 0.000 1.169 493 Y CB 1.433 39.855 38.460 -0.064 0.000 1.192 493 Y HN 0.519 nan 8.280 nan 0.000 0.487 494 V N -0.182 119.816 119.914 0.139 0.000 3.160 494 V HA 1.050 5.171 4.120 0.001 0.000 0.310 494 V C -1.056 175.119 176.094 0.133 0.000 1.181 494 V CA -1.330 61.062 62.300 0.154 0.000 1.047 494 V CB 1.766 33.633 31.823 0.073 0.000 1.068 494 V HN 0.869 nan 8.190 nan 0.000 0.441 495 A N 0.607 123.535 122.820 0.180 0.000 2.422 495 A HA 0.728 5.049 4.320 0.001 0.000 0.302 495 A C 0.538 178.285 177.584 0.272 0.000 1.041 495 A CA 0.078 52.242 52.037 0.211 0.000 0.708 495 A CB 1.711 20.855 19.000 0.239 0.000 1.257 495 A HN 1.783 nan 8.150 nan 0.000 0.414 496 T N -1.079 113.633 114.554 0.264 0.000 3.023 496 T HA -0.005 4.345 4.350 0.001 0.000 0.266 496 T C 0.669 175.626 174.700 0.427 0.000 1.093 496 T CA 1.543 63.842 62.100 0.330 0.000 1.129 496 T CB -0.431 68.612 68.868 0.291 0.000 0.899 496 T HN 0.712 nan 8.240 nan 0.000 0.491 497 H N 1.085 120.305 119.070 0.251 0.000 2.705 497 H HA 0.691 5.248 4.556 0.001 0.000 0.291 497 H C 1.254 176.688 175.328 0.177 0.000 1.085 497 H CA -0.346 55.819 56.048 0.194 0.000 1.357 497 H CB 0.804 30.642 29.762 0.127 0.000 1.419 497 H HN 0.137 nan 8.280 nan 0.000 0.462 498 A N 3.932 126.626 122.820 -0.209 0.000 1.948 498 A HA -0.227 4.093 4.320 0.001 0.000 0.220 498 A C 2.186 179.616 177.584 -0.258 0.000 1.177 498 A CA 1.837 53.662 52.037 -0.352 0.000 0.636 498 A CB -0.475 18.131 19.000 -0.657 0.000 0.815 498 A HN 0.881 nan 8.150 nan 0.000 0.449 499 E N -0.291 119.680 120.200 -0.382 0.000 2.153 499 E HA -0.131 4.219 4.350 0.001 0.000 0.194 499 E C 1.844 178.482 176.600 0.063 0.000 0.988 499 E CA 1.228 57.541 56.400 -0.145 0.000 0.811 499 E CB -0.141 29.483 29.700 -0.127 0.000 0.746 499 E HN 0.395 nan 8.360 nan 0.000 0.466 500 V N 1.080 121.076 119.914 0.136 0.000 2.287 500 V HA -0.296 3.825 4.120 0.001 0.000 0.248 500 V C 2.427 178.686 176.094 0.274 0.000 1.053 500 V CA 1.951 64.384 62.300 0.222 0.000 1.027 500 V CB -0.803 31.179 31.823 0.265 0.000 0.646 500 V HN 0.420 nan 8.190 nan 0.000 0.447 501 A N -1.140 121.820 122.820 0.232 0.000 1.969 501 A HA -0.271 4.049 4.320 0.001 0.000 0.218 501 A C 2.240 179.947 177.584 0.205 0.000 1.169 501 A CA 1.760 53.940 52.037 0.239 0.000 0.635 501 A CB -0.887 18.241 19.000 0.213 0.000 0.810 501 A HN 0.712 nan 8.150 nan 0.000 0.445 502 H N -0.015 119.072 119.070 0.029 0.000 2.421 502 H HA -0.111 4.446 4.556 0.001 0.000 0.298 502 H C 2.168 177.488 175.328 -0.013 0.000 1.087 502 H CA 1.496 57.538 56.048 -0.008 0.000 1.330 502 H CB -0.306 29.417 29.762 -0.064 0.000 1.388 502 H HN 0.431 nan 8.280 nan 0.000 0.526 503 G N -0.706 108.109 108.800 0.025 0.000 2.462 503 G HA2 -0.261 3.699 3.960 0.001 0.000 0.220 503 G HA3 -0.261 3.699 3.960 0.001 0.000 0.220 503 G C 0.910 175.616 174.900 -0.324 0.000 1.121 503 G CA 0.602 45.596 45.100 -0.177 0.000 0.758 503 G HN 0.455 nan 8.290 nan 0.000 0.559 504 Y N 0.115 120.362 120.300 -0.089 0.000 2.457 504 Y HA 0.485 5.036 4.550 0.001 0.000 0.263 504 Y C 2.010 177.841 175.900 -0.116 0.000 1.164 504 Y CA -0.228 57.811 58.100 -0.101 0.000 1.274 504 Y CB 0.493 38.882 38.460 -0.118 0.000 1.097 504 Y HN 0.177 nan 8.280 nan 0.000 0.523 505 A N 2.257 125.054 122.820 -0.038 0.000 3.118 505 A HA 0.477 4.798 4.320 0.001 0.000 0.256 505 A C 0.226 177.771 177.584 -0.066 0.000 1.667 505 A CA -0.262 51.743 52.037 -0.053 0.000 1.338 505 A CB -1.102 17.846 19.000 -0.086 0.000 1.127 505 A HN 0.459 nan 8.150 nan 0.000 0.634 506 R N -0.255 120.241 120.500 -0.007 0.000 2.687 506 R HA 0.498 4.839 4.340 0.001 0.000 0.265 506 R C -1.397 174.946 176.300 0.071 0.000 1.048 506 R CA -0.985 55.128 56.100 0.022 0.000 0.884 506 R CB 0.594 30.875 30.300 -0.030 0.000 1.258 506 R HN 0.113 nan 8.270 nan 0.000 0.469 507 I N 2.621 123.265 120.570 0.123 0.000 2.683 507 I HA -0.043 4.128 4.170 0.001 0.000 0.286 507 I C 1.347 177.594 176.117 0.216 0.000 1.175 507 I CA 0.377 61.767 61.300 0.150 0.000 1.429 507 I CB 0.787 38.881 38.000 0.156 0.000 1.371 507 I HN 0.817 nan 8.210 nan 0.000 0.569 508 K N 3.573 124.078 120.400 0.175 0.000 2.380 508 K HA 0.302 4.622 4.320 0.001 0.000 0.198 508 K C -0.033 176.728 176.600 0.267 0.000 1.070 508 K CA -0.089 56.297 56.287 0.164 0.000 1.040 508 K CB 0.567 33.097 32.500 0.051 0.000 0.903 508 K HN 0.470 nan 8.250 nan 0.000 0.549 509 E N 0.846 121.184 120.200 0.229 0.000 2.199 509 E HA 0.377 4.727 4.350 0.001 0.000 0.265 509 E C -0.895 175.742 176.600 0.062 0.000 0.882 509 E CA -0.638 55.870 56.400 0.180 0.000 0.759 509 E CB 2.001 31.756 29.700 0.092 0.000 1.148 509 E HN 0.365 nan 8.360 nan 0.000 0.412 510 G N 0.485 109.277 108.800 -0.013 0.000 2.467 510 G HA2 0.272 4.233 3.960 0.001 0.000 0.257 510 G HA3 0.272 4.233 3.960 0.001 0.000 0.257 510 G C 0.642 175.499 174.900 -0.073 0.000 1.227 510 G CA -0.165 44.831 45.100 -0.174 0.000 0.835 510 G HN 0.583 nan 8.290 nan 0.000 0.556 511 T N -0.794 113.709 114.554 -0.085 0.000 3.044 511 T HA 0.370 4.721 4.350 0.001 0.000 0.260 511 T C 1.177 175.838 174.700 -0.066 0.000 1.019 511 T CA 0.357 62.423 62.100 -0.057 0.000 0.921 511 T CB 0.390 69.231 68.868 -0.046 0.000 1.053 511 T HN 0.689 nan 8.240 nan 0.000 0.533 512 G N 1.838 110.592 108.800 -0.077 0.000 2.588 512 G HA2 0.447 4.408 3.960 0.001 0.000 0.278 512 G HA3 0.447 4.408 3.960 0.001 0.000 0.278 512 G C -0.261 174.575 174.900 -0.107 0.000 1.307 512 G CA -0.955 44.097 45.100 -0.080 0.000 1.016 512 G HN 0.690 nan 8.290 nan 0.000 0.503 513 E N -1.079 119.029 120.200 -0.154 0.000 2.452 513 E HA 0.022 4.373 4.350 0.001 0.000 0.261 513 E C -0.887 175.555 176.600 -0.263 0.000 0.987 513 E CA -0.251 55.929 56.400 -0.367 0.000 0.926 513 E CB 0.054 29.458 29.700 -0.493 0.000 0.934 513 E HN 0.521 nan 8.360 nan 0.000 0.452 514 Y N 1.759 122.059 120.300 0.001 0.000 4.409 514 Y HA -0.253 4.297 4.550 0.000 0.000 0.228 514 Y C 1.383 177.291 175.900 0.013 0.000 1.108 514 Y CA 1.123 59.227 58.100 0.007 0.000 1.955 514 Y CB -2.204 36.261 38.460 0.009 0.000 1.615 514 Y HN 1.068 nan 8.280 nan 0.000 0.665 515 G N -0.936 107.909 108.800 0.074 0.000 2.162 515 G HA2 -0.331 3.630 3.960 0.001 0.000 0.260 515 G HA3 -0.331 3.630 3.960 0.001 0.000 0.260 515 G C 0.205 175.141 174.900 0.060 0.000 0.976 515 G CA 0.035 45.174 45.100 0.065 0.000 0.655 515 G HN 0.518 nan 8.290 nan 0.000 0.533 516 L N 2.216 123.473 121.223 0.056 0.000 2.461 516 L HA 0.311 4.652 4.340 0.001 0.000 0.272 516 L C -1.088 175.724 176.870 -0.095 0.000 1.197 516 L CA -1.613 53.239 54.840 0.020 0.000 0.836 516 L CB 0.416 42.503 42.059 0.047 0.000 1.105 516 L HN 0.024 nan 8.230 nan 0.000 0.477 517 P HA 0.080 nan 4.420 nan 0.000 0.275 517 P C -0.444 176.745 177.300 -0.186 0.000 1.228 517 P CA -0.461 62.416 63.100 -0.372 0.000 0.786 517 P CB 0.682 31.937 31.700 -0.741 0.000 0.927 518 T N -0.469 113.996 114.554 -0.149 0.000 2.766 518 T HA 0.133 4.484 4.350 0.001 0.000 0.295 518 T C 1.408 176.062 174.700 -0.078 0.000 1.024 518 T CA -0.306 61.742 62.100 -0.087 0.000 1.018 518 T CB 0.595 69.425 68.868 -0.063 0.000 1.002 518 T HN 0.258 nan 8.240 nan 0.000 0.532 519 R N 1.022 121.494 120.500 -0.046 0.000 2.091 519 R HA -0.028 4.312 4.340 0.001 0.000 0.238 519 R C 2.535 178.817 176.300 -0.030 0.000 1.136 519 R CA 2.148 58.229 56.100 -0.031 0.000 0.959 519 R CB -1.400 28.889 30.300 -0.018 0.000 0.856 519 R HN 0.833 nan 8.270 nan 0.000 0.437 520 A N 0.460 123.264 122.820 -0.028 0.000 1.908 520 A HA -0.185 4.136 4.320 0.001 0.000 0.218 520 A C 2.030 179.604 177.584 -0.017 0.000 1.181 520 A CA 1.817 53.842 52.037 -0.019 0.000 0.627 520 A CB -0.550 18.447 19.000 -0.006 0.000 0.818 520 A HN 0.580 nan 8.150 nan 0.000 0.445 521 E N -0.603 119.573 120.200 -0.040 0.000 2.077 521 E HA -0.178 4.173 4.350 0.001 0.000 0.193 521 E C 2.340 178.904 176.600 -0.060 0.000 0.989 521 E CA 1.123 57.486 56.400 -0.062 0.000 0.800 521 E CB -0.152 29.451 29.700 -0.162 0.000 0.746 521 E HN 0.530 nan 8.360 nan 0.000 0.452 522 R N 0.607 121.064 120.500 -0.071 0.000 2.092 522 R HA -0.111 4.229 4.340 0.001 0.000 0.231 522 R C 1.364 177.682 176.300 0.031 0.000 1.119 522 R CA 1.284 57.384 56.100 0.000 0.000 0.970 522 R CB -0.041 30.260 30.300 0.002 0.000 0.864 522 R HN 0.134 nan 8.270 nan 0.000 0.440 523 D N 0.343 120.746 120.400 0.005 0.000 2.347 523 D HA 0.063 4.703 4.640 0.001 0.000 0.213 523 D C 0.345 176.641 176.300 -0.007 0.000 0.985 523 D CA 0.314 54.316 54.000 0.002 0.000 0.879 523 D CB 0.022 40.816 40.800 -0.010 0.000 0.919 523 D HN 0.172 nan 8.370 nan 0.000 0.526 524 A N 0.930 123.748 122.820 -0.004 0.000 2.406 524 A HA 0.395 4.715 4.320 0.001 0.000 0.243 524 A C 0.510 178.105 177.584 0.018 0.000 1.082 524 A CA -0.003 52.017 52.037 -0.028 0.000 0.786 524 A CB 0.544 19.565 19.000 0.035 0.000 1.029 524 A HN -0.107 nan 8.150 nan 0.000 0.495 525 R N 0.144 120.646 120.500 0.003 0.000 2.750 525 R HA 0.530 4.870 4.340 0.001 0.000 0.281 525 R C 0.470 176.819 176.300 0.081 0.000 0.972 525 R CA -0.085 56.040 56.100 0.041 0.000 0.912 525 R CB 1.529 31.848 30.300 0.032 0.000 1.187 525 R HN 0.928 nan 8.270 nan 0.000 0.464 526 G N 0.175 109.019 108.800 0.072 0.000 2.588 526 G HA2 0.417 4.378 3.960 0.001 0.000 0.278 526 G HA3 0.417 4.378 3.960 0.001 0.000 0.278 526 G C -0.821 174.135 174.900 0.093 0.000 1.307 526 G CA -0.297 44.857 45.100 0.089 0.000 1.016 526 G HN 0.242 nan 8.290 nan 0.000 0.503 527 V N 0.846 120.824 119.914 0.106 0.000 2.588 527 V HA 0.370 4.490 4.120 0.001 0.000 0.304 527 V C -0.264 175.915 176.094 0.142 0.000 1.042 527 V CA -0.750 61.626 62.300 0.126 0.000 0.877 527 V CB 1.874 33.777 31.823 0.133 0.000 0.996 527 V HN 0.597 nan 8.190 nan 0.000 0.425 528 M N 5.602 125.306 119.600 0.174 0.000 2.113 528 M HA 0.529 5.010 4.480 0.001 0.000 0.352 528 M C -0.750 175.732 176.300 0.304 0.000 1.170 528 M CA -0.035 55.404 55.300 0.231 0.000 1.053 528 M CB 0.983 33.705 32.600 0.204 0.000 1.601 528 M HN 0.425 nan 8.290 nan 0.000 0.459 529 L N 3.391 124.824 121.223 0.349 0.000 2.334 529 L HA 0.581 4.922 4.340 0.001 0.000 0.272 529 L C 0.158 177.275 176.870 0.412 0.000 1.020 529 L CA -0.881 54.165 54.840 0.343 0.000 0.812 529 L CB 1.712 43.944 42.059 0.288 0.000 1.264 529 L HN 0.608 nan 8.230 nan 0.000 0.439 530 R N 1.279 121.997 120.500 0.364 0.000 2.338 530 R HA 0.595 4.936 4.340 0.001 0.000 0.317 530 R C -1.189 175.272 176.300 0.268 0.000 0.968 530 R CA -0.657 55.642 56.100 0.331 0.000 0.849 530 R CB 2.027 32.587 30.300 0.433 0.000 1.128 530 R HN 0.275 nan 8.270 nan 0.000 0.448 531 V N 4.228 124.144 119.914 0.003 0.000 2.459 531 V HA 0.396 4.516 4.120 0.001 0.000 0.295 531 V C -0.875 175.100 176.094 -0.199 0.000 1.029 531 V CA -0.714 61.583 62.300 -0.004 0.000 0.874 531 V CB 1.136 32.934 31.823 -0.042 0.000 0.985 531 V HN 0.622 nan 8.190 nan 0.000 0.438 532 Y N 4.612 124.910 120.300 -0.004 0.000 2.446 532 Y HA 0.731 5.281 4.550 0.001 0.000 0.345 532 Y C 0.241 176.193 175.900 0.087 0.000 0.984 532 Y CA -0.886 57.232 58.100 0.029 0.000 1.058 532 Y CB 2.066 40.538 38.460 0.019 0.000 1.220 532 Y HN 0.634 nan 8.280 nan 0.000 0.455 533 I N 0.191 120.891 120.570 0.216 0.000 2.693 533 I HA 0.726 4.897 4.170 0.001 0.000 0.303 533 I C -3.011 173.216 176.117 0.184 0.000 1.025 533 I CA -3.156 58.258 61.300 0.190 0.000 1.086 533 I CB 2.249 40.244 38.000 -0.009 0.000 1.268 533 I HN 0.248 nan 8.210 nan 0.000 0.440 534 P HA 0.097 nan 4.420 nan 0.000 0.266 534 P C 0.166 177.375 177.300 -0.151 0.000 1.195 534 P CA -0.230 62.747 63.100 -0.205 0.000 0.768 534 P CB 0.557 32.131 31.700 -0.210 0.000 0.838 535 R N 3.144 123.539 120.500 -0.175 0.000 2.127 535 R HA -0.160 4.180 4.340 0.001 0.000 0.238 535 R C 1.711 177.929 176.300 -0.137 0.000 1.134 535 R CA 1.757 57.769 56.100 -0.146 0.000 0.975 535 R CB -1.451 28.774 30.300 -0.125 0.000 0.865 535 R HN 0.385 nan 8.270 nan 0.000 0.447 536 A N 1.267 124.011 122.820 -0.128 0.000 1.978 536 A HA -0.123 4.197 4.320 0.001 0.000 0.220 536 A C 2.172 179.703 177.584 -0.087 0.000 1.170 536 A CA 1.779 53.755 52.037 -0.102 0.000 0.636 536 A CB -0.517 18.423 19.000 -0.099 0.000 0.810 536 A HN 0.433 nan 8.150 nan 0.000 0.448 537 S N -0.355 115.294 115.700 -0.085 0.000 2.474 537 S HA 0.000 4.471 4.470 0.001 0.000 0.235 537 S C 1.538 176.103 174.600 -0.059 0.000 0.997 537 S CA 0.792 58.968 58.200 -0.041 0.000 0.949 537 S CB -0.408 62.794 63.200 0.004 0.000 0.766 537 S HN 0.556 nan 8.310 nan 0.000 0.517 538 L N 1.164 122.298 121.223 -0.148 0.000 2.265 538 L HA -0.096 4.245 4.340 0.001 0.000 0.215 538 L C 2.448 179.248 176.870 -0.117 0.000 1.117 538 L CA 1.004 55.739 54.840 -0.176 0.000 0.782 538 L CB -0.395 41.527 42.059 -0.228 0.000 0.914 538 L HN 0.347 nan 8.230 nan 0.000 0.441 539 E N 0.736 120.872 120.200 -0.107 0.000 2.333 539 E HA -0.161 4.189 4.350 0.001 0.000 0.198 539 E C 1.056 177.529 176.600 -0.212 0.000 1.007 539 E CA 0.720 57.051 56.400 -0.115 0.000 0.845 539 E CB 0.276 29.938 29.700 -0.064 0.000 0.766 539 E HN 0.420 nan 8.360 nan 0.000 0.507 540 R N -0.429 119.934 120.500 -0.229 0.000 2.748 540 R HA 0.164 4.505 4.340 0.001 0.000 0.395 540 R C -1.051 174.902 176.300 -0.579 0.000 1.128 540 R CA -0.321 55.513 56.100 -0.443 0.000 1.042 540 R CB 0.377 30.655 30.300 -0.037 0.000 1.392 540 R HN -0.037 nan 8.270 nan 0.000 0.582 541 F N 1.264 120.771 119.950 -0.738 0.000 2.359 541 F HA 0.372 4.899 4.527 0.001 0.000 0.370 541 F C -0.772 174.758 175.800 -0.451 0.000 1.077 541 F CA -1.001 56.740 58.000 -0.430 0.000 1.136 541 F CB 0.430 39.281 39.000 -0.249 0.000 1.387 541 F HN -0.027 nan 8.300 nan 0.000 0.468 542 Y N 3.275 123.291 120.300 -0.475 0.000 2.403 542 Y HA 0.676 5.226 4.550 0.001 0.000 0.323 542 Y C 0.241 175.730 175.900 -0.686 0.000 1.226 542 Y CA -0.873 56.808 58.100 -0.698 0.000 1.235 542 Y CB 1.280 38.834 38.460 -1.510 0.000 1.248 542 Y HN 0.383 nan 8.280 nan 0.000 0.489 543 R N 0.095 120.447 120.500 -0.246 0.000 2.698 543 R HA 0.596 4.937 4.340 0.001 0.000 0.275 543 R C -1.515 174.858 176.300 0.123 0.000 1.001 543 R CA -0.525 55.474 56.100 -0.169 0.000 0.896 543 R CB 2.148 32.196 30.300 -0.420 0.000 1.218 543 R HN 0.783 nan 8.270 nan 0.000 0.462 544 T N 0.566 115.243 114.554 0.206 0.000 2.907 544 T HA 0.315 4.666 4.350 0.001 0.000 0.292 544 T C 0.043 174.749 174.700 0.011 0.000 1.043 544 T CA -0.711 61.474 62.100 0.142 0.000 1.003 544 T CB 1.390 70.367 68.868 0.181 0.000 1.084 544 T HN 0.622 nan 8.240 nan 0.000 0.483 545 N N 1.488 120.166 118.700 -0.036 0.000 2.467 545 N HA 0.067 4.808 4.740 0.001 0.000 0.184 545 N C 0.252 175.730 175.510 -0.053 0.000 1.106 545 N CA 0.319 53.342 53.050 -0.045 0.000 0.892 545 N CB 0.151 38.612 38.487 -0.042 0.000 0.969 545 N HN 0.560 nan 8.380 nan 0.000 0.454 546 T N 3.042 117.552 114.554 -0.073 0.000 2.884 546 T HA 0.192 4.543 4.350 0.001 0.000 0.298 546 T C -2.458 172.212 174.700 -0.049 0.000 0.998 546 T CA -1.024 61.034 62.100 -0.070 0.000 1.124 546 T CB 1.310 70.118 68.868 -0.101 0.000 0.931 546 T HN -0.010 nan 8.240 nan 0.000 0.531 547 P HA 0.024 nan 4.420 nan 0.000 0.262 547 P C 0.786 178.042 177.300 -0.073 0.000 1.182 547 P CA -0.254 62.812 63.100 -0.056 0.000 0.761 547 P CB 0.393 32.059 31.700 -0.056 0.000 0.795 548 L N 4.751 125.920 121.223 -0.091 0.000 2.042 548 L HA -0.210 4.130 4.340 0.001 0.000 0.210 548 L C 2.061 178.791 176.870 -0.233 0.000 1.076 548 L CA 1.920 56.692 54.840 -0.114 0.000 0.749 548 L CB -1.152 40.837 42.059 -0.117 0.000 0.893 548 L HN 0.498 nan 8.230 nan 0.000 0.432 549 E N -1.867 118.114 120.200 -0.366 0.000 2.472 549 E HA -0.184 4.166 4.350 0.001 0.000 0.200 549 E C 0.919 177.452 176.600 -0.111 0.000 1.046 549 E CA 1.279 57.397 56.400 -0.470 0.000 0.871 549 E CB -0.520 28.895 29.700 -0.475 0.000 0.806 549 E HN 0.621 nan 8.360 nan 0.000 0.533 550 N N 0.351 119.017 118.700 -0.056 0.000 2.230 550 N HA 0.186 4.926 4.740 0.001 0.000 0.202 550 N C 0.531 176.057 175.510 0.027 0.000 1.119 550 N CA 0.390 53.440 53.050 0.001 0.000 0.851 550 N CB 1.159 39.633 38.487 -0.023 0.000 0.990 550 N HN 0.206 nan 8.380 nan 0.000 0.497 551 A N 0.101 122.954 122.820 0.055 0.000 2.535 551 A HA 0.119 4.439 4.320 0.001 0.000 0.273 551 A C 1.572 179.185 177.584 0.049 0.000 1.267 551 A CA -0.336 51.724 52.037 0.039 0.000 0.940 551 A CB -0.115 18.879 19.000 -0.010 0.000 1.101 551 A HN 0.262 nan 8.150 nan 0.000 0.521 552 E N 0.922 121.194 120.200 0.120 0.000 2.070 552 E HA -0.249 4.102 4.350 0.001 0.000 0.197 552 E C 1.504 178.051 176.600 -0.088 0.000 1.004 552 E CA 1.769 58.176 56.400 0.013 0.000 0.805 552 E CB -0.060 29.669 29.700 0.048 0.000 0.744 552 E HN 0.744 nan 8.360 nan 0.000 0.451 553 E N -0.730 119.449 120.200 -0.034 0.000 2.077 553 E HA -0.239 4.112 4.350 0.001 0.000 0.193 553 E C 2.103 178.662 176.600 -0.068 0.000 0.989 553 E CA 1.294 57.663 56.400 -0.051 0.000 0.800 553 E CB -0.301 29.390 29.700 -0.015 0.000 0.746 553 E HN 0.423 nan 8.360 nan 0.000 0.452 554 H N 1.113 120.106 119.070 -0.128 0.000 2.319 554 H HA -0.095 4.461 4.556 0.001 0.000 0.299 554 H C 2.015 177.194 175.328 -0.248 0.000 1.092 554 H CA 1.818 57.779 56.048 -0.145 0.000 1.302 554 H CB -0.213 29.480 29.762 -0.114 0.000 1.373 554 H HN 0.049 nan 8.280 nan 0.000 0.497 555 I N 0.126 120.416 120.570 -0.467 0.000 2.163 555 I HA -0.302 3.869 4.170 0.001 0.000 0.243 555 I C 2.579 178.396 176.117 -0.501 0.000 1.085 555 I CA 1.875 62.712 61.300 -0.773 0.000 1.347 555 I CB -0.549 36.949 38.000 -0.837 0.000 1.044 555 I HN 0.548 nan 8.210 nan 0.000 0.408 556 T N -1.916 112.411 114.554 -0.377 0.000 2.867 556 T HA -0.238 4.112 4.350 0.001 0.000 0.268 556 T C 1.776 176.305 174.700 -0.285 0.000 1.057 556 T CA 1.235 63.140 62.100 -0.326 0.000 1.136 556 T CB -0.322 68.405 68.868 -0.236 0.000 0.874 556 T HN 0.211 nan 8.240 nan 0.000 0.466 557 Q N 0.816 120.458 119.800 -0.262 0.000 2.084 557 Q HA 0.006 4.347 4.340 0.001 0.000 0.202 557 Q C 2.287 178.132 176.000 -0.258 0.000 0.978 557 Q CA 1.456 57.129 55.803 -0.216 0.000 0.844 557 Q CB -0.664 27.967 28.738 -0.179 0.000 0.898 557 Q HN 0.479 nan 8.270 nan 0.000 0.426 558 V N 1.034 120.724 119.914 -0.374 0.000 2.358 558 V HA -0.208 3.913 4.120 0.001 0.000 0.246 558 V C 2.116 177.984 176.094 -0.376 0.000 1.047 558 V CA 1.869 63.933 62.300 -0.393 0.000 1.035 558 V CB -0.676 30.865 31.823 -0.470 0.000 0.658 558 V HN 0.631 nan 8.190 nan 0.000 0.452 559 I N -1.717 118.629 120.570 -0.372 0.000 3.226 559 I HA 0.356 4.526 4.170 0.001 0.000 0.277 559 I C 1.523 177.480 176.117 -0.267 0.000 1.243 559 I CA 1.058 62.161 61.300 -0.329 0.000 1.459 559 I CB -0.310 37.445 38.000 -0.407 0.000 1.093 559 I HN 0.408 nan 8.210 nan 0.000 0.453 560 G N 2.352 111.003 108.800 -0.248 0.000 2.136 560 G HA2 -0.285 3.676 3.960 0.001 0.000 0.242 560 G HA3 -0.285 3.676 3.960 0.001 0.000 0.242 560 G C 0.061 174.945 174.900 -0.026 0.000 0.989 560 G CA 0.640 45.678 45.100 -0.103 0.000 0.682 560 G HN 1.050 nan 8.290 nan 0.000 0.522 561 H N -2.267 116.763 119.070 -0.066 0.000 2.967 561 H HA 0.743 5.299 4.556 0.001 0.000 0.318 561 H C 0.076 175.351 175.328 -0.088 0.000 1.375 561 H CA -0.293 55.719 56.048 -0.061 0.000 1.132 561 H CB 0.216 29.953 29.762 -0.041 0.000 1.848 561 H HN 0.641 nan 8.280 nan 0.000 0.524 562 S N 0.688 116.450 115.700 0.104 0.000 2.593 562 S HA 0.289 4.759 4.470 0.001 0.000 0.269 562 S C 0.289 174.920 174.600 0.051 0.000 1.334 562 S CA -0.968 57.232 58.200 -0.000 0.000 1.015 562 S CB 0.351 63.545 63.200 -0.010 0.000 0.912 562 S HN 0.578 nan 8.310 nan 0.000 0.541 563 L N 2.387 123.533 121.223 -0.129 0.000 2.483 563 L HA 0.261 4.601 4.340 0.001 0.000 0.275 563 L C -1.457 175.364 176.870 -0.082 0.000 1.220 563 L CA -1.468 53.266 54.840 -0.176 0.000 0.833 563 L CB -0.241 41.547 42.059 -0.452 0.000 1.102 563 L HN 0.600 nan 8.230 nan 0.000 0.490 564 P HA 0.161 nan 4.420 nan 0.000 0.276 564 P C -0.709 176.627 177.300 0.061 0.000 1.261 564 P CA -0.627 62.447 63.100 -0.044 0.000 0.800 564 P CB 0.683 32.401 31.700 0.029 0.000 1.066 565 L N 0.963 122.207 121.223 0.035 0.000 2.514 565 L HA 0.055 4.395 4.340 0.001 0.000 0.280 565 L C 1.951 178.906 176.870 0.142 0.000 1.223 565 L CA 0.297 55.207 54.840 0.117 0.000 0.864 565 L CB -0.182 41.908 42.059 0.051 0.000 1.118 565 L HN 0.444 nan 8.230 nan 0.000 0.494 566 R N 1.578 122.194 120.500 0.192 0.000 1.728 566 R HA 0.154 4.495 4.340 0.001 0.000 0.126 566 R C 0.485 176.866 176.300 0.135 0.000 2.075 566 R CA -0.633 55.536 56.100 0.116 0.000 1.805 566 R CB -0.138 30.165 30.300 0.005 0.000 1.352 566 R HN 0.467 nan 8.270 nan 0.000 0.493 567 N N 1.994 120.781 118.700 0.144 0.000 3.331 567 N HA 0.067 4.808 4.740 0.001 0.000 0.303 567 N C -1.444 174.164 175.510 0.163 0.000 1.326 567 N CA 0.329 53.468 53.050 0.149 0.000 1.207 567 N CB 0.146 38.715 38.487 0.137 0.000 1.477 567 N HN 0.279 nan 8.380 nan 0.000 0.541 568 E N -0.513 119.784 120.200 0.161 0.000 2.433 568 E HA 0.755 5.106 4.350 0.001 0.000 0.278 568 E C -1.281 175.364 176.600 0.075 0.000 0.976 568 E CA -0.938 55.567 56.400 0.175 0.000 0.793 568 E CB 1.533 31.412 29.700 0.299 0.000 1.311 568 E HN 0.197 nan 8.360 nan 0.000 0.460 569 A N 1.065 123.859 122.820 -0.044 0.000 2.435 569 A HA 0.841 5.161 4.320 0.001 0.000 0.304 569 A C -1.691 175.741 177.584 -0.252 0.000 1.064 569 A CA -0.528 51.350 52.037 -0.266 0.000 0.727 569 A CB 0.828 19.384 19.000 -0.740 0.000 1.284 569 A HN 0.467 nan 8.150 nan 0.000 0.415 570 F N 0.484 120.287 119.950 -0.244 0.000 2.547 570 F HA 0.588 5.116 4.527 0.001 0.000 0.316 570 F C 0.221 175.897 175.800 -0.208 0.000 1.121 570 F CA 0.100 58.017 58.000 -0.139 0.000 0.911 570 F CB 2.823 41.806 39.000 -0.027 0.000 1.179 570 F HN 0.549 nan 8.300 nan 0.000 0.443 571 T N 2.430 116.968 114.554 -0.026 0.000 2.885 571 T HA 0.843 5.194 4.350 0.001 0.000 0.285 571 T C -0.354 174.340 174.700 -0.009 0.000 1.019 571 T CA -0.741 61.290 62.100 -0.115 0.000 1.010 571 T CB 1.748 70.386 68.868 -0.383 0.000 1.022 571 T HN 0.915 nan 8.240 nan 0.000 0.466 572 G N 2.067 110.848 108.800 -0.032 0.000 2.506 572 G HA2 0.570 4.531 3.960 0.001 0.000 0.292 572 G HA3 0.570 4.531 3.960 0.001 0.000 0.292 572 G C -3.435 171.445 174.900 -0.033 0.000 1.425 572 G CA -1.068 44.018 45.100 -0.023 0.000 0.788 572 G HN 0.432 nan 8.290 nan 0.000 0.490 573 P HA 0.147 nan 4.420 nan 0.000 0.265 573 P C 0.498 177.783 177.300 -0.025 0.000 1.193 573 P CA 0.058 63.143 63.100 -0.025 0.000 0.765 573 P CB 0.877 32.559 31.700 -0.030 0.000 0.823 574 E N 1.728 121.926 120.200 -0.004 0.000 2.268 574 E HA -0.052 4.298 4.350 0.001 0.000 0.195 574 E C 0.211 176.794 176.600 -0.028 0.000 0.995 574 E CA 0.682 57.081 56.400 -0.002 0.000 0.836 574 E CB -0.261 29.469 29.700 0.051 0.000 0.763 574 E HN 0.381 nan 8.360 nan 0.000 0.491 575 S N -1.379 114.306 115.700 -0.025 0.000 2.588 575 S HA 0.723 5.193 4.470 0.001 0.000 0.269 575 S C -0.568 174.014 174.600 -0.030 0.000 1.157 575 S CA -0.853 57.328 58.200 -0.033 0.000 0.824 575 S CB 0.948 64.133 63.200 -0.025 0.000 1.126 575 S HN 0.445 nan 8.310 nan 0.000 0.464 576 A N 0.310 123.111 122.820 -0.031 0.000 2.520 576 A HA 0.559 4.880 4.320 0.001 0.000 0.245 576 A C 1.584 179.154 177.584 -0.024 0.000 1.072 576 A CA 0.518 52.539 52.037 -0.028 0.000 0.761 576 A CB -1.399 17.584 19.000 -0.027 0.000 1.004 576 A HN 2.676 nan 8.150 nan 0.000 0.499 577 G N 1.567 110.353 108.800 -0.024 0.000 2.205 577 G HA2 -0.041 3.919 3.960 0.001 0.000 0.261 577 G HA3 -0.041 3.919 3.960 0.001 0.000 0.261 577 G C 0.902 175.787 174.900 -0.024 0.000 0.980 577 G CA 0.675 45.761 45.100 -0.023 0.000 0.632 577 G HN 1.909 nan 8.290 nan 0.000 0.533 578 G N -0.603 108.185 108.800 -0.021 0.000 2.547 578 G HA2 0.557 4.518 3.960 0.001 0.000 0.291 578 G HA3 0.557 4.518 3.960 0.001 0.000 0.291 578 G C 0.080 174.970 174.900 -0.017 0.000 1.211 578 G CA -0.327 44.764 45.100 -0.014 0.000 0.950 578 G HN 0.253 nan 8.290 nan 0.000 0.504 579 E N 0.197 120.393 120.200 -0.006 0.000 2.408 579 E HA 0.073 4.423 4.350 0.001 0.000 0.259 579 E C -0.300 176.319 176.600 0.032 0.000 1.110 579 E CA -0.164 56.237 56.400 0.002 0.000 0.929 579 E CB 0.653 30.374 29.700 0.035 0.000 0.971 579 E HN 0.332 nan 8.360 nan 0.000 0.438 580 D N 1.353 121.777 120.400 0.039 0.000 2.382 580 D HA 0.056 4.696 4.640 0.001 0.000 0.240 580 D C 0.340 176.683 176.300 0.071 0.000 1.146 580 D CA 0.361 54.380 54.000 0.031 0.000 0.897 580 D CB 0.567 41.376 40.800 0.016 0.000 1.197 580 D HN 0.342 nan 8.370 nan 0.000 0.432 581 E N -1.080 119.145 120.200 0.042 0.000 2.369 581 E HA 0.654 5.005 4.350 0.001 0.000 0.270 581 E C -1.210 175.376 176.600 -0.022 0.000 0.909 581 E CA -0.942 55.491 56.400 0.055 0.000 0.775 581 E CB 1.537 31.296 29.700 0.098 0.000 1.270 581 E HN 0.089 nan 8.360 nan 0.000 0.445 582 T N 1.179 115.699 114.554 -0.056 0.000 2.812 582 T HA 0.347 4.697 4.350 0.001 0.000 0.282 582 T C -0.777 173.729 174.700 -0.323 0.000 0.990 582 T CA -0.639 61.374 62.100 -0.145 0.000 0.960 582 T CB 1.328 70.165 68.868 -0.052 0.000 0.948 582 T HN 0.345 nan 8.240 nan 0.000 0.438 583 V N 5.155 124.821 119.914 -0.413 0.000 2.350 583 V HA 0.434 4.555 4.120 0.001 0.000 0.276 583 V C 0.052 175.931 176.094 -0.357 0.000 1.028 583 V CA -0.757 61.182 62.300 -0.601 0.000 0.860 583 V CB 0.787 32.261 31.823 -0.581 0.000 0.990 583 V HN 0.798 nan 8.190 nan 0.000 0.453 584 I N 4.544 124.905 120.570 -0.347 0.000 2.297 584 I HA 0.395 4.565 4.170 0.001 0.000 0.291 584 I C 1.272 177.203 176.117 -0.311 0.000 1.033 584 I CA -0.134 61.023 61.300 -0.238 0.000 1.253 584 I CB 1.093 39.014 38.000 -0.131 0.000 1.396 584 I HN 0.718 nan 8.210 nan 0.000 0.476 585 G N 4.694 113.393 108.800 -0.168 0.000 2.484 585 G HA2 -0.074 3.886 3.960 0.001 0.000 0.235 585 G HA3 -0.074 3.886 3.960 0.001 0.000 0.235 585 G C 0.379 175.217 174.900 -0.104 0.000 1.282 585 G CA -0.224 44.796 45.100 -0.133 0.000 0.857 585 G HN 0.831 nan 8.290 nan 0.000 0.571 586 W N 0.006 121.336 121.300 0.050 0.000 2.342 586 W HA -0.082 4.578 4.660 0.001 0.000 0.297 586 W C 2.056 178.581 176.519 0.009 0.000 1.213 586 W CA 0.800 58.160 57.345 0.026 0.000 1.251 586 W CB 0.170 29.641 29.460 0.019 0.000 1.136 586 W HN 0.476 nan 8.180 nan 0.000 0.526 587 D N -0.456 120.083 120.400 0.232 0.000 2.218 587 D HA -0.189 4.451 4.640 0.001 0.000 0.204 587 D C 1.968 178.371 176.300 0.171 0.000 0.976 587 D CA 1.439 55.535 54.000 0.159 0.000 0.853 587 D CB -0.537 40.348 40.800 0.141 0.000 0.939 587 D HN 0.250 nan 8.370 nan 0.000 0.481 588 M N 0.254 119.957 119.600 0.172 0.000 2.248 588 M HA -0.006 4.475 4.480 0.001 0.000 0.265 588 M C 1.978 178.385 176.300 0.178 0.000 1.079 588 M CA 1.117 56.542 55.300 0.207 0.000 1.150 588 M CB 0.190 32.886 32.600 0.161 0.000 1.366 588 M HN -0.041 nan 8.290 nan 0.000 0.433 589 A N 1.090 123.981 122.820 0.119 0.000 2.015 589 A HA -0.093 4.227 4.320 0.001 0.000 0.219 589 A C 1.928 179.591 177.584 0.131 0.000 1.163 589 A CA 1.429 53.533 52.037 0.111 0.000 0.646 589 A CB -1.226 17.786 19.000 0.020 0.000 0.806 589 A HN 0.805 nan 8.150 nan 0.000 0.448 590 I N -3.906 116.696 120.570 0.053 0.000 2.916 590 I HA -0.135 4.036 4.170 0.001 0.000 0.267 590 I C 1.475 177.482 176.117 -0.183 0.000 1.263 590 I CA 1.466 62.717 61.300 -0.081 0.000 1.471 590 I CB -0.677 37.220 38.000 -0.172 0.000 1.089 590 I HN 0.342 nan 8.210 nan 0.000 0.468 591 H N 1.148 120.297 119.070 0.131 0.000 2.551 591 H HA 0.544 5.100 4.556 0.001 0.000 0.271 591 H C 1.169 176.605 175.328 0.180 0.000 0.984 591 H CA 0.047 56.174 56.048 0.132 0.000 1.164 591 H CB 0.255 30.079 29.762 0.104 0.000 1.437 591 H HN 0.460 nan 8.280 nan 0.000 0.550 592 A N 0.894 123.851 122.820 0.228 0.000 2.272 592 A HA 0.523 4.843 4.320 0.001 0.000 0.275 592 A C -0.316 177.346 177.584 0.131 0.000 1.096 592 A CA -0.402 51.759 52.037 0.207 0.000 0.822 592 A CB 0.687 19.775 19.000 0.147 0.000 1.088 592 A HN 0.111 nan 8.150 nan 0.000 0.495 593 V N 0.044 119.999 119.914 0.069 0.000 2.588 593 V HA 0.643 4.763 4.120 0.001 0.000 0.304 593 V C 0.189 176.328 176.094 0.076 0.000 1.042 593 V CA -0.227 62.049 62.300 -0.041 0.000 0.877 593 V CB 1.427 33.038 31.823 -0.352 0.000 0.996 593 V HN 1.217 nan 8.190 nan 0.000 0.425 594 A N 6.406 129.263 122.820 0.062 0.000 2.303 594 A HA 0.946 5.267 4.320 0.001 0.000 0.320 594 A C -0.607 177.030 177.584 0.087 0.000 1.192 594 A CA -0.523 51.585 52.037 0.118 0.000 0.821 594 A CB 0.778 19.833 19.000 0.092 0.000 1.188 594 A HN 1.022 nan 8.150 nan 0.000 0.492 595 I N -0.251 120.417 120.570 0.164 0.000 2.689 595 I HA 0.689 4.859 4.170 0.001 0.000 0.299 595 I C -3.019 173.187 176.117 0.149 0.000 1.059 595 I CA -3.084 58.271 61.300 0.091 0.000 1.055 595 I CB 2.447 40.515 38.000 0.115 0.000 1.243 595 I HN 0.229 nan 8.210 nan 0.000 0.425 596 P HA 0.074 nan 4.420 nan 0.000 0.268 596 P C -0.369 177.173 177.300 0.403 0.000 1.205 596 P CA 0.098 63.242 63.100 0.073 0.000 0.771 596 P CB 0.863 32.398 31.700 -0.276 0.000 0.858 597 S N 0.974 116.929 115.700 0.426 0.000 2.645 597 S HA 0.204 4.675 4.470 0.001 0.000 0.266 597 S C 1.309 176.198 174.600 0.482 0.000 1.258 597 S CA 0.130 58.626 58.200 0.493 0.000 0.990 597 S CB -0.007 63.496 63.200 0.505 0.000 0.967 597 S HN 0.583 nan 8.310 nan 0.000 0.556 598 T N 0.698 115.484 114.554 0.387 0.000 3.107 598 T HA 0.303 4.654 4.350 0.001 0.000 0.249 598 T C 0.640 175.457 174.700 0.196 0.000 1.096 598 T CA -0.021 62.255 62.100 0.295 0.000 1.012 598 T CB -0.615 68.372 68.868 0.197 0.000 0.977 598 T HN 0.502 nan 8.240 nan 0.000 0.527 599 I N 3.290 123.963 120.570 0.171 0.000 2.517 599 I HA 0.239 4.409 4.170 0.001 0.000 0.285 599 I C -2.185 174.004 176.117 0.120 0.000 1.106 599 I CA -2.396 58.953 61.300 0.082 0.000 1.402 599 I CB 0.500 38.489 38.000 -0.018 0.000 1.399 599 I HN -0.001 nan 8.210 nan 0.000 0.535 600 P HA 0.037 nan 4.420 nan 0.000 0.267 600 P C 0.308 177.723 177.300 0.192 0.000 1.200 600 P CA -0.107 63.072 63.100 0.132 0.000 0.772 600 P CB 0.517 32.280 31.700 0.105 0.000 0.855 601 G N 1.468 110.354 108.800 0.144 0.000 0.000 601 G HA2 0.073 4.033 3.960 0.001 0.000 0.000 601 G HA3 0.073 4.033 3.960 0.001 0.000 0.000 601 G C 0.161 175.059 174.900 -0.003 0.000 0.000 601 G CA -0.167 44.980 45.100 0.078 0.000 0.000 601 G HN 0.470 nan 8.290 nan 0.000 0.000 602 N N -1.141 117.397 118.700 -0.269 0.000 2.620 602 N HA 0.695 5.436 4.740 0.001 0.000 0.307 602 N C -0.169 175.290 175.510 -0.084 0.000 1.316 602 N CA 0.205 53.065 53.050 -0.316 0.000 0.931 602 N CB 1.556 39.675 38.487 -0.614 0.000 1.116 602 N HN 0.766 nan 8.380 nan 0.000 0.573 603 A N -1.218 121.571 122.820 -0.052 0.000 2.602 603 A HA 0.307 4.628 4.320 0.001 0.000 0.290 603 A C -0.080 177.533 177.584 0.048 0.000 1.114 603 A CA -0.564 51.492 52.037 0.032 0.000 0.683 603 A CB -0.031 19.001 19.000 0.053 0.000 1.281 603 A HN 0.675 nan 8.150 nan 0.000 0.416 604 Y N 0.537 120.832 120.300 -0.008 0.000 2.114 604 Y HA -0.128 4.423 4.550 0.001 0.000 0.282 604 Y C 0.760 176.654 175.900 -0.011 0.000 1.165 604 Y CA 2.585 60.681 58.100 -0.006 0.000 1.148 604 Y CB 0.092 38.556 38.460 0.007 0.000 0.972 604 Y HN 0.666 nan 8.280 nan 0.000 0.504 605 E N 1.948 122.173 120.200 0.043 0.000 2.105 605 E HA 0.107 4.457 4.350 0.001 0.000 0.285 605 E C -0.571 176.009 176.600 -0.033 0.000 1.055 605 E CA -0.212 56.170 56.400 -0.030 0.000 0.843 605 E CB 0.543 30.281 29.700 0.064 0.000 1.067 605 E HN 0.367 nan 8.360 nan 0.000 0.398 606 E N 2.688 122.844 120.200 -0.074 0.000 2.413 606 E HA 0.125 4.475 4.350 0.001 0.000 0.263 606 E C -0.430 176.171 176.600 0.002 0.000 1.015 606 E CA 0.265 56.636 56.400 -0.048 0.000 0.916 606 E CB 0.661 30.318 29.700 -0.072 0.000 0.947 606 E HN 0.327 nan 8.360 nan 0.000 0.440 607 L N 1.505 122.755 121.223 0.045 0.000 2.370 607 L HA 0.560 4.900 4.340 0.001 0.000 0.266 607 L C -0.154 176.804 176.870 0.146 0.000 1.002 607 L CA -1.201 53.689 54.840 0.083 0.000 0.818 607 L CB 1.800 43.917 42.059 0.097 0.000 1.325 607 L HN 0.530 nan 8.230 nan 0.000 0.418 608 A N 2.316 125.176 122.820 0.067 0.000 2.425 608 A HA 0.355 4.676 4.320 0.001 0.000 0.249 608 A C -0.138 177.388 177.584 -0.098 0.000 1.084 608 A CA -0.215 51.826 52.037 0.008 0.000 0.781 608 A CB 0.298 19.284 19.000 -0.023 0.000 1.019 608 A HN 0.717 nan 8.150 nan 0.000 0.490 609 I N 0.873 121.229 120.570 -0.356 0.000 2.813 609 I HA -0.025 4.145 4.170 0.001 0.000 0.287 609 I C 0.113 176.059 176.117 -0.285 0.000 1.196 609 I CA 0.077 60.985 61.300 -0.654 0.000 1.421 609 I CB 0.509 38.064 38.000 -0.741 0.000 1.365 609 I HN 0.689 nan 8.210 nan 0.000 0.591 610 D N 6.933 127.197 120.400 -0.226 0.000 2.402 610 D HA 0.017 4.658 4.640 0.001 0.000 0.235 610 D C 0.845 177.069 176.300 -0.127 0.000 1.226 610 D CA -0.018 53.909 54.000 -0.122 0.000 0.918 610 D CB 0.748 41.508 40.800 -0.068 0.000 1.043 610 D HN 0.430 nan 8.370 nan 0.000 0.506 611 E N 2.698 122.832 120.200 -0.110 0.000 2.204 611 E HA -0.185 4.165 4.350 0.001 0.000 0.194 611 E C 1.354 177.905 176.600 -0.082 0.000 0.989 611 E CA 0.494 56.835 56.400 -0.098 0.000 0.824 611 E CB 0.162 29.819 29.700 -0.072 0.000 0.756 611 E HN 0.728 nan 8.360 nan 0.000 0.477 612 E N 0.657 120.815 120.200 -0.071 0.000 2.110 612 E HA -0.153 4.198 4.350 0.001 0.000 0.193 612 E C 1.915 178.466 176.600 -0.083 0.000 0.988 612 E CA 1.005 57.364 56.400 -0.069 0.000 0.804 612 E CB 0.048 29.714 29.700 -0.056 0.000 0.745 612 E HN 0.175 nan 8.360 nan 0.000 0.458 613 A N 0.354 123.129 122.820 -0.074 0.000 1.929 613 A HA -0.074 4.247 4.320 0.001 0.000 0.216 613 A C 2.349 179.888 177.584 -0.075 0.000 1.176 613 A CA 1.003 53.001 52.037 -0.065 0.000 0.628 613 A CB -0.418 18.564 19.000 -0.030 0.000 0.816 613 A HN 0.206 nan 8.150 nan 0.000 0.444 614 V N 0.039 119.895 119.914 -0.096 0.000 2.287 614 V HA -0.284 3.837 4.120 0.001 0.000 0.248 614 V C 3.048 179.100 176.094 -0.071 0.000 1.053 614 V CA 2.036 64.277 62.300 -0.097 0.000 1.027 614 V CB -1.237 30.505 31.823 -0.135 0.000 0.646 614 V HN 0.600 nan 8.190 nan 0.000 0.447 615 A N -0.044 122.726 122.820 -0.083 0.000 1.930 615 A HA -0.251 4.069 4.320 0.001 0.000 0.217 615 A C 2.236 179.738 177.584 -0.136 0.000 1.175 615 A CA 2.153 54.139 52.037 -0.084 0.000 0.627 615 A CB -0.483 18.471 19.000 -0.077 0.000 0.815 615 A HN 0.502 nan 8.150 nan 0.000 0.443 616 K N 0.355 120.641 120.400 -0.190 0.000 2.103 616 K HA -0.138 4.183 4.320 0.001 0.000 0.207 616 K C 1.572 177.910 176.600 -0.436 0.000 1.048 616 K CA 1.912 57.979 56.287 -0.366 0.000 0.930 616 K CB -0.190 32.073 32.500 -0.395 0.000 0.716 616 K HN 0.607 nan 8.250 nan 0.000 0.444 617 E N -0.279 119.808 120.200 -0.187 0.000 2.479 617 E HA -0.084 4.267 4.350 0.001 0.000 0.193 617 E C 1.582 178.149 176.600 -0.055 0.000 1.049 617 E CA -0.079 56.301 56.400 -0.033 0.000 0.870 617 E CB 0.244 30.012 29.700 0.114 0.000 0.944 617 E HN 0.426 nan 8.360 nan 0.000 0.492 618 Q N 1.110 120.871 119.800 -0.065 0.000 2.096 618 Q HA -0.204 4.136 4.340 0.001 0.000 0.204 618 Q C 2.156 178.121 176.000 -0.059 0.000 0.982 618 Q CA 2.121 57.902 55.803 -0.035 0.000 0.850 618 Q CB -0.064 28.658 28.738 -0.026 0.000 0.901 618 Q HN 0.252 nan 8.270 nan 0.000 0.422 619 S N 0.346 116.005 115.700 -0.068 0.000 2.474 619 S HA -0.111 4.359 4.470 0.001 0.000 0.235 619 S C 1.692 176.233 174.600 -0.099 0.000 0.997 619 S CA 0.943 59.110 58.200 -0.055 0.000 0.949 619 S CB -0.585 62.596 63.200 -0.032 0.000 0.766 619 S HN 0.604 nan 8.310 nan 0.000 0.517 620 I N -1.816 118.633 120.570 -0.203 0.000 3.891 620 I HA 0.463 4.634 4.170 0.001 0.000 0.331 620 I C 0.144 175.912 176.117 -0.582 0.000 1.406 620 I CA -0.411 60.613 61.300 -0.460 0.000 1.139 620 I CB 0.391 37.894 38.000 -0.830 0.000 1.056 620 I HN 0.063 nan 8.210 nan 0.000 0.399 621 S N 0.911 116.365 115.700 -0.410 0.000 2.902 621 S HA 0.146 4.616 4.470 0.001 0.000 0.250 621 S C 0.657 175.228 174.600 -0.048 0.000 1.046 621 S CA -0.269 57.563 58.200 -0.613 0.000 1.069 621 S CB 0.081 63.004 63.200 -0.463 0.000 0.967 621 S HN 0.646 nan 8.310 nan 0.000 0.530 622 T N 0.741 115.309 114.554 0.023 0.000 2.900 622 T HA 0.295 4.645 4.350 0.001 0.000 0.307 622 T C 0.081 174.898 174.700 0.195 0.000 1.065 622 T CA -0.323 61.844 62.100 0.113 0.000 1.105 622 T CB 0.366 69.275 68.868 0.069 0.000 0.979 622 T HN 0.123 nan 8.240 nan 0.000 0.544 623 K N 3.022 123.520 120.400 0.164 0.000 2.436 623 K HA 0.181 4.502 4.320 0.001 0.000 0.275 623 K C -1.814 174.774 176.600 -0.020 0.000 0.999 623 K CA -1.149 55.218 56.287 0.133 0.000 0.980 623 K CB 0.135 32.754 32.500 0.198 0.000 0.919 623 K HN 0.584 nan 8.250 nan 0.000 0.484 624 P HA 0.171 nan 4.420 nan 0.000 0.274 624 P C -2.643 174.337 177.300 -0.532 0.000 1.246 624 P CA -1.422 61.464 63.100 -0.357 0.000 0.795 624 P CB -0.086 31.298 31.700 -0.526 0.000 1.006 625 P HA 0.197 nan 4.420 nan 0.000 0.275 625 P C -1.135 175.911 177.300 -0.424 0.000 1.228 625 P CA 0.281 63.199 63.100 -0.303 0.000 0.786 625 P CB 0.246 31.852 31.700 -0.157 0.000 0.927 626 Y N 0.301 120.625 120.300 0.041 0.000 2.509 626 Y HA 0.343 4.893 4.550 0.001 0.000 0.341 626 Y C 0.904 176.801 175.900 -0.005 0.000 1.038 626 Y CA -0.890 57.233 58.100 0.039 0.000 1.089 626 Y CB 1.572 40.054 38.460 0.038 0.000 1.241 626 Y HN 0.056 nan 8.280 nan 0.000 0.468 627 K N 3.687 124.155 120.400 0.113 0.000 2.273 627 K HA 0.228 4.548 4.320 0.001 0.000 0.287 627 K C -0.506 176.190 176.600 0.160 0.000 1.089 627 K CA -0.159 56.177 56.287 0.081 0.000 0.909 627 K CB 0.206 32.689 32.500 -0.028 0.000 1.123 627 K HN 0.843 nan 8.250 nan 0.000 0.473 628 E N 0.000 120.290 120.200 0.149 0.000 2.725 628 E HA 0.000 4.350 4.350 0.001 0.000 0.291 628 E CA 0.000 56.489 56.400 0.149 0.000 0.976 628 E CB 0.000 29.768 29.700 0.114 0.000 0.812 628 E HN 0.000 nan 8.360 nan 0.000 0.440