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 3ki0_1_A DATA FIRST_RESID 423 DATA SEQUENCE GSHMAVITPQ GVTNWTYQEL EATHQALTRE GYVFVGYHGT NHVAAQTIVN DATA SEQUENCE RIAPVXXXXX 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 3.961 3.960 0.001 0.000 0.244 423 G C 0.000 174.897 174.900 -0.004 0.000 0.946 423 G CA 0.000 45.105 45.100 0.009 0.000 0.502 424 S N -0.883 114.787 115.700 -0.051 0.000 2.387 424 S HA 0.019 4.490 4.470 0.001 0.000 0.226 424 S C 0.655 175.155 174.600 -0.167 0.000 1.026 424 S CA 0.950 59.066 58.200 -0.140 0.000 0.972 424 S CB -0.355 62.705 63.200 -0.234 0.000 0.814 424 S HN 0.532 nan 8.310 nan 0.000 0.477 425 H N 1.409 120.537 119.070 0.096 0.000 2.911 425 H HA 0.604 5.161 4.556 0.001 0.000 0.273 425 H C -0.514 174.958 175.328 0.240 0.000 1.157 425 H CA 0.232 56.387 56.048 0.177 0.000 1.402 425 H CB 0.041 29.893 29.762 0.149 0.000 1.463 425 H HN 0.446 nan 8.280 nan 0.000 0.475 426 M N 1.820 121.606 119.600 0.309 0.000 2.325 426 M HA 0.470 4.950 4.480 0.001 0.000 0.285 426 M C -1.230 175.089 176.300 0.030 0.000 1.119 426 M CA -0.635 54.724 55.300 0.099 0.000 0.959 426 M CB 1.858 34.464 32.600 0.010 0.000 1.737 426 M HN 0.491 nan 8.290 nan 0.000 0.486 427 A N 3.406 125.995 122.820 -0.384 0.000 2.462 427 A HA 0.564 4.885 4.320 0.001 0.000 0.243 427 A C -0.801 176.674 177.584 -0.182 0.000 1.076 427 A CA -0.300 51.507 52.037 -0.383 0.000 0.773 427 A CB 0.215 18.586 19.000 -1.050 0.000 1.010 427 A HN 0.631 nan 8.150 nan 0.000 0.493 428 V N 4.385 124.264 119.914 -0.059 0.000 2.384 428 V HA 0.274 4.395 4.120 0.001 0.000 0.287 428 V C -0.077 176.006 176.094 -0.018 0.000 1.020 428 V CA -0.161 62.121 62.300 -0.031 0.000 0.850 428 V CB 1.208 33.035 31.823 0.007 0.000 0.987 428 V HN 0.717 nan 8.190 nan 0.000 0.436 429 I N 5.413 125.972 120.570 -0.018 0.000 2.325 429 I HA 0.401 4.571 4.170 0.001 0.000 0.291 429 I C 0.776 176.909 176.117 0.027 0.000 1.019 429 I CA 0.237 61.547 61.300 0.016 0.000 1.302 429 I CB 1.479 39.501 38.000 0.037 0.000 1.401 429 I HN 0.782 nan 8.210 nan 0.000 0.485 430 T N 2.642 117.196 114.554 0.001 0.000 2.927 430 T HA 0.452 4.803 4.350 0.001 0.000 0.286 430 T C -2.168 172.412 174.700 -0.200 0.000 1.040 430 T CA -2.065 60.007 62.100 -0.048 0.000 1.010 430 T CB 1.876 70.718 68.868 -0.043 0.000 1.177 430 T HN 0.183 nan 8.240 nan 0.000 0.546 431 P HA -0.012 nan 4.420 nan 0.000 0.221 431 P C 0.813 177.856 177.300 -0.429 0.000 1.145 431 P CA 0.875 63.476 63.100 -0.832 0.000 0.795 431 P CB 0.012 31.437 31.700 -0.458 0.000 0.775 432 Q N -0.814 118.868 119.800 -0.197 0.000 2.228 432 Q HA 0.386 4.726 4.340 0.001 0.000 0.211 432 Q C 1.005 176.983 176.000 -0.038 0.000 0.890 432 Q CA 0.327 56.077 55.803 -0.088 0.000 0.953 432 Q CB -0.336 28.374 28.738 -0.047 0.000 1.053 432 Q HN 0.149 nan 8.270 nan 0.000 0.471 433 G N -1.135 107.638 108.800 -0.045 0.000 2.587 433 G HA2 -0.217 3.744 3.960 0.001 0.000 0.212 433 G HA3 -0.217 3.744 3.960 0.001 0.000 0.212 433 G C -0.824 174.099 174.900 0.039 0.000 1.327 433 G CA -0.648 44.468 45.100 0.026 0.000 0.898 433 G HN 0.056 nan 8.290 nan 0.000 0.551 434 V N 1.735 121.692 119.914 0.072 0.000 2.555 434 V HA 0.586 4.707 4.120 0.001 0.000 0.286 434 V C 1.229 177.385 176.094 0.103 0.000 1.044 434 V CA 0.880 63.228 62.300 0.079 0.000 1.026 434 V CB 0.612 32.501 31.823 0.109 0.000 0.981 434 V HN 1.532 nan 8.190 nan 0.000 0.480 435 T N 0.603 115.213 114.554 0.095 0.000 2.888 435 T HA 0.500 4.850 4.350 0.001 0.000 0.288 435 T C 0.010 174.809 174.700 0.165 0.000 1.063 435 T CA -0.696 61.474 62.100 0.116 0.000 1.010 435 T CB 1.076 69.987 68.868 0.072 0.000 1.214 435 T HN 0.618 nan 8.240 nan 0.000 0.533 436 N N 0.114 118.916 118.700 0.170 0.000 2.725 436 N HA -0.132 4.608 4.740 0.001 0.000 0.251 436 N C -1.340 174.399 175.510 0.382 0.000 1.031 436 N CA 1.039 54.211 53.050 0.204 0.000 0.720 436 N CB -1.128 37.447 38.487 0.146 0.000 0.930 436 N HN 0.691 nan 8.380 nan 0.000 0.543 437 W N 1.277 122.612 121.300 0.059 0.000 2.525 437 W HA 0.224 4.885 4.660 0.001 0.000 0.294 437 W C -0.299 176.257 176.519 0.062 0.000 1.044 437 W CA -0.443 56.939 57.345 0.062 0.000 1.169 437 W CB 0.630 30.129 29.460 0.065 0.000 1.042 437 W HN 0.115 nan 8.180 nan 0.000 0.316 438 T N 0.169 114.615 114.554 -0.180 0.000 2.881 438 T HA 0.131 4.482 4.350 0.001 0.000 0.278 438 T C 0.573 175.045 174.700 -0.380 0.000 0.982 438 T CA -0.170 61.821 62.100 -0.181 0.000 0.989 438 T CB 1.710 70.516 68.868 -0.102 0.000 1.058 438 T HN 0.392 nan 8.240 nan 0.000 0.529 439 Y N 0.592 120.734 120.300 -0.264 0.000 2.207 439 Y HA -0.154 4.397 4.550 0.001 0.000 0.287 439 Y C 2.858 178.581 175.900 -0.294 0.000 1.156 439 Y CA 2.191 60.133 58.100 -0.262 0.000 1.182 439 Y CB -0.347 38.023 38.460 -0.150 0.000 0.979 439 Y HN 0.868 nan 8.280 nan 0.000 0.521 440 Q N 0.206 119.801 119.800 -0.341 0.000 2.096 440 Q HA -0.251 4.090 4.340 0.001 0.000 0.204 440 Q C 1.970 177.661 176.000 -0.515 0.000 0.982 440 Q CA 2.214 57.793 55.803 -0.372 0.000 0.850 440 Q CB -0.146 28.481 28.738 -0.185 0.000 0.901 440 Q HN 0.675 nan 8.270 nan 0.000 0.422 441 E N 0.177 120.025 120.200 -0.587 0.000 2.072 441 E HA -0.198 4.152 4.350 0.001 0.000 0.191 441 E C 2.066 178.116 176.600 -0.916 0.000 0.985 441 E CA 1.044 57.015 56.400 -0.716 0.000 0.801 441 E CB -0.153 29.139 29.700 -0.680 0.000 0.750 441 E HN 0.279 nan 8.360 nan 0.000 0.452 442 L N 1.807 122.302 121.223 -1.213 0.000 2.042 442 L HA -0.223 4.118 4.340 0.001 0.000 0.210 442 L C 2.282 178.881 176.870 -0.451 0.000 1.076 442 L CA 2.013 56.395 54.840 -0.764 0.000 0.749 442 L CB -0.447 41.255 42.059 -0.596 0.000 0.893 442 L HN 0.099 nan 8.230 nan 0.000 0.432 443 E N -0.482 119.305 120.200 -0.688 0.000 2.058 443 E HA -0.271 4.080 4.350 0.001 0.000 0.194 443 E C 2.056 178.528 176.600 -0.213 0.000 0.997 443 E CA 1.381 57.491 56.400 -0.483 0.000 0.801 443 E CB -0.243 29.090 29.700 -0.611 0.000 0.746 443 E HN 0.627 nan 8.360 nan 0.000 0.450 444 A N 0.223 122.887 122.820 -0.261 0.000 1.902 444 A HA -0.158 4.162 4.320 0.001 0.000 0.217 444 A C 2.399 179.926 177.584 -0.095 0.000 1.181 444 A CA 2.011 53.948 52.037 -0.167 0.000 0.623 444 A CB -0.924 17.944 19.000 -0.221 0.000 0.818 444 A HN 0.366 nan 8.150 nan 0.000 0.443 445 T N -1.415 113.097 114.554 -0.071 0.000 2.777 445 T HA -0.139 4.212 4.350 0.001 0.000 0.266 445 T C 1.854 176.528 174.700 -0.044 0.000 1.040 445 T CA 1.795 63.899 62.100 0.006 0.000 1.141 445 T CB -0.419 68.560 68.868 0.186 0.000 0.868 445 T HN 0.791 nan 8.240 nan 0.000 0.444 446 H N 1.282 120.297 119.070 -0.092 0.000 2.319 446 H HA -0.064 4.493 4.556 0.001 0.000 0.299 446 H C 2.394 177.692 175.328 -0.050 0.000 1.092 446 H CA 1.849 57.860 56.048 -0.062 0.000 1.302 446 H CB -0.149 29.619 29.762 0.011 0.000 1.373 446 H HN 0.363 nan 8.280 nan 0.000 0.497 447 Q N -0.299 119.479 119.800 -0.037 0.000 2.061 447 Q HA -0.164 4.177 4.340 0.001 0.000 0.204 447 Q C 2.574 178.516 176.000 -0.096 0.000 0.984 447 Q CA 1.496 57.261 55.803 -0.063 0.000 0.846 447 Q CB -0.208 28.518 28.738 -0.019 0.000 0.902 447 Q HN 0.635 nan 8.270 nan 0.000 0.421 448 A N 0.616 123.384 122.820 -0.088 0.000 1.902 448 A HA -0.171 4.150 4.320 0.001 0.000 0.217 448 A C 2.060 179.590 177.584 -0.090 0.000 1.181 448 A CA 1.162 53.156 52.037 -0.072 0.000 0.623 448 A CB -0.701 18.265 19.000 -0.056 0.000 0.818 448 A HN 0.306 nan 8.150 nan 0.000 0.443 449 L N -0.718 120.396 121.223 -0.182 0.000 2.046 449 L HA -0.176 4.165 4.340 0.001 0.000 0.208 449 L C 2.811 179.651 176.870 -0.050 0.000 1.077 449 L CA 1.783 56.505 54.840 -0.197 0.000 0.747 449 L CB -0.806 40.917 42.059 -0.560 0.000 0.896 449 L HN 0.355 nan 8.230 nan 0.000 0.432 450 T N -0.808 113.654 114.554 -0.154 0.000 2.720 450 T HA -0.192 4.159 4.350 0.001 0.000 0.268 450 T C 2.001 176.684 174.700 -0.030 0.000 1.037 450 T CA 1.174 63.220 62.100 -0.090 0.000 1.144 450 T CB -0.188 68.592 68.868 -0.146 0.000 0.864 450 T HN 0.280 nan 8.240 nan 0.000 0.444 451 R N 0.878 121.358 120.500 -0.032 0.000 2.127 451 R HA -0.044 4.297 4.340 0.001 0.000 0.238 451 R C 2.000 178.300 176.300 0.001 0.000 1.134 451 R CA 0.920 57.011 56.100 -0.015 0.000 0.975 451 R CB -0.103 30.188 30.300 -0.016 0.000 0.865 451 R HN 0.352 nan 8.270 nan 0.000 0.447 452 E N -0.542 119.681 120.200 0.038 0.000 2.502 452 E HA 0.034 4.385 4.350 0.001 0.000 0.194 452 E C 0.924 177.518 176.600 -0.009 0.000 1.062 452 E CA 0.561 57.002 56.400 0.069 0.000 0.867 452 E CB 0.566 30.385 29.700 0.198 0.000 0.888 452 E HN 0.539 nan 8.360 nan 0.000 0.510 453 G N 0.921 109.706 108.800 -0.025 0.000 2.132 453 G HA2 -0.288 3.672 3.960 0.001 0.000 0.234 453 G HA3 -0.288 3.672 3.960 0.001 0.000 0.234 453 G C -0.186 174.607 174.900 -0.177 0.000 0.989 453 G CA -0.004 45.028 45.100 -0.113 0.000 0.676 453 G HN 0.223 nan 8.290 nan 0.000 0.522 454 Y N -1.000 119.286 120.300 -0.024 0.000 2.354 454 Y HA 0.603 5.153 4.550 0.001 0.000 0.322 454 Y C 0.709 176.665 175.900 0.092 0.000 1.253 454 Y CA -0.774 57.347 58.100 0.035 0.000 1.272 454 Y CB 1.895 40.382 38.460 0.046 0.000 1.255 454 Y HN 0.107 nan 8.280 nan 0.000 0.500 455 V N 3.041 123.129 119.914 0.291 0.000 2.686 455 V HA 0.184 4.304 4.120 0.001 0.000 0.306 455 V C -0.821 175.320 176.094 0.079 0.000 1.065 455 V CA -1.272 61.123 62.300 0.159 0.000 0.894 455 V CB 1.654 33.448 31.823 -0.049 0.000 1.004 455 V HN 0.587 nan 8.190 nan 0.000 0.424 456 F N 5.361 125.196 119.950 -0.192 0.000 2.538 456 F HA 0.363 4.890 4.527 0.001 0.000 0.371 456 F C 0.990 176.576 175.800 -0.357 0.000 1.087 456 F CA 0.565 58.202 58.000 -0.604 0.000 1.250 456 F CB 1.323 40.010 39.000 -0.521 0.000 1.110 456 F HN 0.355 nan 8.300 nan 0.000 0.570 457 V N 2.438 121.709 119.914 -1.072 0.000 3.548 457 V HA 0.739 4.860 4.120 0.001 0.000 0.279 457 V C 0.495 176.104 176.094 -0.807 0.000 1.446 457 V CA 0.487 62.348 62.300 -0.732 0.000 1.023 457 V CB -0.154 31.429 31.823 -0.401 0.000 0.820 457 V HN 1.258 nan 8.190 nan 0.000 0.438 458 G N -0.954 106.951 108.800 -1.492 0.000 2.321 458 G HA2 0.383 4.344 3.960 0.001 0.000 0.298 458 G HA3 0.383 4.344 3.960 0.001 0.000 0.298 458 G C -1.968 172.660 174.900 -0.453 0.000 1.385 458 G CA -0.750 43.889 45.100 -0.768 0.000 0.856 458 G HN 0.098 nan 8.290 nan 0.000 0.584 459 Y N 0.002 120.373 120.300 0.118 0.000 2.320 459 Y HA 0.637 5.188 4.550 0.001 0.000 0.324 459 Y C 0.529 176.562 175.900 0.221 0.000 1.190 459 Y CA 0.043 58.284 58.100 0.235 0.000 1.215 459 Y CB 1.805 40.415 38.460 0.251 0.000 1.221 459 Y HN 0.738 nan 8.280 nan 0.000 0.486 460 H N 0.862 120.122 119.070 0.317 0.000 2.658 460 H HA 0.583 5.139 4.556 0.001 0.000 0.337 460 H C -0.398 175.071 175.328 0.235 0.000 1.009 460 H CA -0.712 55.474 56.048 0.230 0.000 1.231 460 H CB 1.018 30.882 29.762 0.170 0.000 1.508 460 H HN 0.828 nan 8.280 nan 0.000 0.517 461 G N 3.027 111.709 108.800 -0.196 0.000 2.356 461 G HA2 0.503 4.463 3.960 0.001 0.000 0.322 461 G HA3 0.503 4.463 3.960 0.001 0.000 0.322 461 G C -0.805 173.969 174.900 -0.210 0.000 1.125 461 G CA -0.230 44.820 45.100 -0.083 0.000 0.885 461 G HN 0.690 nan 8.290 nan 0.000 0.467 462 T N -0.372 114.171 114.554 -0.019 0.000 2.711 462 T HA 0.422 4.773 4.350 0.001 0.000 0.302 462 T C -0.310 174.433 174.700 0.071 0.000 1.373 462 T CA -0.641 61.480 62.100 0.036 0.000 1.000 462 T CB 0.881 69.832 68.868 0.139 0.000 1.483 462 T HN 0.863 nan 8.240 nan 0.000 0.499 463 N N 0.595 119.335 118.700 0.066 0.000 2.399 463 N HA 0.160 4.900 4.740 0.001 0.000 0.250 463 N C 1.380 176.917 175.510 0.043 0.000 1.272 463 N CA 0.318 53.401 53.050 0.055 0.000 0.928 463 N CB 0.174 38.668 38.487 0.010 0.000 1.158 463 N HN 0.830 nan 8.380 nan 0.000 0.463 464 H N -0.630 118.468 119.070 0.048 0.000 2.457 464 H HA -0.034 4.523 4.556 0.001 0.000 0.294 464 H C 1.148 176.500 175.328 0.040 0.000 1.064 464 H CA 1.231 57.305 56.048 0.043 0.000 1.330 464 H CB -0.483 29.299 29.762 0.033 0.000 1.395 464 H HN 0.336 nan 8.280 nan 0.000 0.541 465 V N 1.950 121.563 119.914 -0.502 0.000 2.283 465 V HA -0.163 3.957 4.120 0.001 0.000 0.243 465 V C 3.246 179.289 176.094 -0.086 0.000 1.039 465 V CA 1.686 63.820 62.300 -0.276 0.000 1.016 465 V CB -1.158 30.481 31.823 -0.307 0.000 0.650 465 V HN 0.620 nan 8.190 nan 0.000 0.449 466 A N 0.102 122.889 122.820 -0.055 0.000 1.940 466 A HA -0.125 4.196 4.320 0.001 0.000 0.219 466 A C 2.404 180.025 177.584 0.062 0.000 1.176 466 A CA 2.112 54.162 52.037 0.021 0.000 0.631 466 A CB -0.758 18.279 19.000 0.061 0.000 0.814 466 A HN 0.578 nan 8.150 nan 0.000 0.446 467 A N -0.900 121.965 122.820 0.075 0.000 1.902 467 A HA -0.204 4.116 4.320 0.001 0.000 0.217 467 A C 2.149 179.773 177.584 0.067 0.000 1.181 467 A CA 2.115 54.215 52.037 0.105 0.000 0.623 467 A CB -0.530 18.542 19.000 0.120 0.000 0.818 467 A HN 0.536 nan 8.150 nan 0.000 0.443 468 Q N -0.277 119.550 119.800 0.046 0.000 2.084 468 Q HA -0.126 4.214 4.340 0.001 0.000 0.202 468 Q C 2.017 178.026 176.000 0.015 0.000 0.978 468 Q CA 2.578 58.396 55.803 0.025 0.000 0.844 468 Q CB -0.915 27.839 28.738 0.027 0.000 0.898 468 Q HN 0.589 nan 8.270 nan 0.000 0.426 469 T N 0.534 115.097 114.554 0.015 0.000 2.684 469 T HA -0.121 4.230 4.350 0.001 0.000 0.267 469 T C 1.738 176.448 174.700 0.017 0.000 1.036 469 T CA 1.574 63.679 62.100 0.008 0.000 1.148 469 T CB -0.262 68.608 68.868 0.003 0.000 0.863 469 T HN 0.277 nan 8.240 nan 0.000 0.436 470 I N 0.640 121.232 120.570 0.037 0.000 2.252 470 I HA -0.118 4.052 4.170 0.001 0.000 0.245 470 I C 2.435 178.574 176.117 0.037 0.000 1.102 470 I CA 0.753 62.080 61.300 0.045 0.000 1.385 470 I CB -0.343 37.695 38.000 0.063 0.000 1.064 470 I HN 0.078 nan 8.210 nan 0.000 0.414 471 V N 1.289 121.221 119.914 0.029 0.000 2.407 471 V HA -0.263 3.857 4.120 0.001 0.000 0.248 471 V C 2.151 178.240 176.094 -0.009 0.000 1.055 471 V CA 1.785 64.088 62.300 0.005 0.000 1.049 471 V CB -0.842 30.969 31.823 -0.020 0.000 0.662 471 V HN 0.453 nan 8.190 nan 0.000 0.455 472 N N 0.164 118.861 118.700 -0.006 0.000 2.058 472 N HA -0.089 4.651 4.740 0.001 0.000 0.191 472 N C 1.119 176.626 175.510 -0.005 0.000 1.037 472 N CA 1.192 54.236 53.050 -0.010 0.000 0.848 472 N CB -0.074 38.408 38.487 -0.009 0.000 1.021 472 N HN 0.508 nan 8.380 nan 0.000 0.422 473 R N -0.376 120.126 120.500 0.003 0.000 2.808 473 R HA 0.250 4.591 4.340 0.001 0.000 0.254 473 R C -1.723 174.588 176.300 0.018 0.000 1.145 473 R CA -0.368 55.736 56.100 0.008 0.000 1.066 473 R CB 0.502 30.800 30.300 -0.004 0.000 1.268 473 R HN -0.075 nan 8.270 nan 0.000 0.447 474 I N 3.900 124.496 120.570 0.043 0.000 2.452 474 I HA 0.415 4.586 4.170 0.001 0.000 0.287 474 I C 0.183 176.336 176.117 0.059 0.000 1.079 474 I CA 0.203 61.555 61.300 0.087 0.000 1.387 474 I CB 1.383 39.465 38.000 0.137 0.000 1.404 474 I HN 0.714 nan 8.210 nan 0.000 0.522 475 A N 8.551 131.367 122.820 -0.007 0.000 2.515 475 A HA 0.792 5.113 4.320 0.001 0.000 0.298 475 A C -2.694 174.562 177.584 -0.547 0.000 1.059 475 A CA -1.411 50.525 52.037 -0.169 0.000 0.698 475 A CB 1.334 20.244 19.000 -0.149 0.000 1.289 475 A HN 0.437 nan 8.150 nan 0.000 0.404 476 P HA 0.282 nan 4.420 nan 0.000 0.268 476 P C 0.311 177.077 177.300 -0.891 0.000 1.204 476 P CA 0.087 62.136 63.100 -1.753 0.000 0.768 476 P CB 0.390 31.279 31.700 -1.352 0.000 0.842 486 E N 1.100 121.419 120.200 0.198 0.000 2.265 486 E HA -0.099 4.251 4.350 0.001 0.000 0.196 486 E C 1.074 177.802 176.600 0.212 0.000 0.996 486 E CA 0.987 57.500 56.400 0.189 0.000 0.832 486 E CB 0.222 29.988 29.700 0.110 0.000 0.756 486 E HN 0.326 nan 8.360 nan 0.000 0.491 487 E N 0.449 120.750 120.200 0.169 0.000 2.075 487 E HA -0.102 4.249 4.350 0.001 0.000 0.190 487 E C 1.891 178.555 176.600 0.106 0.000 0.969 487 E CA 0.457 56.942 56.400 0.141 0.000 0.815 487 E CB -0.083 29.673 29.700 0.092 0.000 0.776 487 E HN 0.127 nan 8.360 nan 0.000 0.457 488 K N 0.138 120.564 120.400 0.044 0.000 2.074 488 K HA -0.166 4.154 4.320 0.001 0.000 0.209 488 K C 0.938 177.368 176.600 -0.282 0.000 1.048 488 K CA 1.289 57.484 56.287 -0.154 0.000 0.926 488 K CB -0.132 32.233 32.500 -0.225 0.000 0.713 488 K HN 0.088 nan 8.250 nan 0.000 0.444 489 W N 1.469 122.822 121.300 0.089 0.000 3.269 489 W HA 0.293 4.954 4.660 0.001 0.000 0.413 489 W C 0.528 177.159 176.519 0.187 0.000 1.057 489 W CA -0.617 56.797 57.345 0.115 0.000 1.953 489 W CB 0.103 29.650 29.460 0.145 0.000 1.053 489 W HN 0.082 nan 8.180 nan 0.000 0.753 490 G N 0.877 109.851 108.800 0.288 0.000 2.491 490 G HA2 0.495 4.456 3.960 0.001 0.000 0.242 490 G HA3 0.495 4.456 3.960 0.001 0.000 0.242 490 G C 0.191 175.150 174.900 0.100 0.000 1.266 490 G CA 0.599 45.894 45.100 0.325 0.000 0.844 490 G HN 0.295 nan 8.290 nan 0.000 0.571 491 G N -0.268 108.469 108.800 -0.105 0.000 2.341 491 G HA2 0.439 4.399 3.960 0.001 0.000 0.293 491 G HA3 0.439 4.399 3.960 0.001 0.000 0.293 491 G C -1.718 172.646 174.900 -0.893 0.000 1.298 491 G CA -0.773 43.721 45.100 -1.009 0.000 0.868 491 G HN 1.161 nan 8.290 nan 0.000 0.540 492 L N 0.668 121.262 121.223 -1.049 0.000 2.260 492 L HA 0.742 5.083 4.340 0.001 0.000 0.289 492 L C -1.029 175.751 176.870 -0.149 0.000 1.057 492 L CA -1.030 53.508 54.840 -0.502 0.000 0.811 492 L CB 0.198 41.974 42.059 -0.472 0.000 1.184 492 L HN 0.457 nan 8.230 nan 0.000 0.429 493 Y N 4.813 125.075 120.300 -0.064 0.000 2.327 493 Y HA 0.547 5.098 4.550 0.001 0.000 0.336 493 Y C 0.362 176.357 175.900 0.158 0.000 1.035 493 Y CA -0.292 57.823 58.100 0.025 0.000 1.165 493 Y CB 1.428 39.882 38.460 -0.011 0.000 1.181 493 Y HN 0.519 nan 8.280 nan 0.000 0.494 494 V N -0.014 120.008 119.914 0.180 0.000 3.141 494 V HA 1.054 5.174 4.120 0.001 0.000 0.312 494 V C -0.988 175.210 176.094 0.173 0.000 1.157 494 V CA -1.308 61.110 62.300 0.198 0.000 1.041 494 V CB 1.780 33.666 31.823 0.105 0.000 1.071 494 V HN 0.847 nan 8.190 nan 0.000 0.441 495 A N 0.665 123.613 122.820 0.214 0.000 2.455 495 A HA 0.726 5.046 4.320 0.001 0.000 0.300 495 A C 0.526 178.281 177.584 0.285 0.000 1.040 495 A CA 0.077 52.255 52.037 0.235 0.000 0.697 495 A CB 1.711 20.869 19.000 0.264 0.000 1.265 495 A HN 1.764 nan 8.150 nan 0.000 0.407 496 T N -1.167 113.550 114.554 0.272 0.000 3.023 496 T HA 0.007 4.357 4.350 0.001 0.000 0.266 496 T C 0.648 175.603 174.700 0.425 0.000 1.093 496 T CA 1.505 63.806 62.100 0.334 0.000 1.129 496 T CB -0.430 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 1.065 120.285 119.070 0.250 0.000 2.705 497 H HA 0.695 5.251 4.556 0.001 0.000 0.291 497 H C 1.248 176.682 175.328 0.177 0.000 1.085 497 H CA -0.375 55.789 56.048 0.193 0.000 1.357 497 H CB 0.822 30.659 29.762 0.125 0.000 1.419 497 H HN 0.128 nan 8.280 nan 0.000 0.462 498 A N 4.071 126.766 122.820 -0.207 0.000 1.948 498 A HA -0.246 4.075 4.320 0.001 0.000 0.220 498 A C 2.180 179.605 177.584 -0.266 0.000 1.177 498 A CA 1.865 53.690 52.037 -0.352 0.000 0.636 498 A CB -0.420 18.197 19.000 -0.640 0.000 0.815 498 A HN 0.805 nan 8.150 nan 0.000 0.449 499 E N 0.088 120.046 120.200 -0.405 0.000 2.160 499 E HA -0.123 4.227 4.350 0.001 0.000 0.195 499 E C 1.665 178.285 176.600 0.033 0.000 0.991 499 E CA 1.549 57.846 56.400 -0.172 0.000 0.810 499 E CB -0.476 29.128 29.700 -0.161 0.000 0.742 499 E HN 0.280 nan 8.360 nan 0.000 0.466 500 V N 0.810 120.791 119.914 0.113 0.000 2.295 500 V HA -0.266 3.855 4.120 0.001 0.000 0.246 500 V C 2.423 178.658 176.094 0.236 0.000 1.049 500 V CA 1.948 64.365 62.300 0.196 0.000 1.024 500 V CB -1.040 30.938 31.823 0.259 0.000 0.648 500 V HN 0.491 nan 8.190 nan 0.000 0.447 501 A N -1.113 121.841 122.820 0.222 0.000 1.930 501 A HA -0.268 4.053 4.320 0.001 0.000 0.217 501 A C 2.244 179.932 177.584 0.172 0.000 1.175 501 A CA 1.755 53.937 52.037 0.241 0.000 0.627 501 A CB -0.880 18.259 19.000 0.231 0.000 0.815 501 A HN 0.707 nan 8.150 nan 0.000 0.443 502 H N -0.028 119.039 119.070 -0.005 0.000 2.421 502 H HA -0.107 4.450 4.556 0.001 0.000 0.298 502 H C 2.153 177.438 175.328 -0.072 0.000 1.087 502 H CA 1.484 57.505 56.048 -0.046 0.000 1.330 502 H CB -0.299 29.407 29.762 -0.093 0.000 1.388 502 H HN 0.429 nan 8.280 nan 0.000 0.526 503 G N -0.725 108.030 108.800 -0.075 0.000 2.479 503 G HA2 -0.254 3.707 3.960 0.001 0.000 0.220 503 G HA3 -0.254 3.707 3.960 0.001 0.000 0.220 503 G C 0.795 175.406 174.900 -0.483 0.000 1.115 503 G CA 0.592 45.504 45.100 -0.312 0.000 0.757 503 G HN 0.451 nan 8.290 nan 0.000 0.560 504 Y N -0.045 120.200 120.300 -0.091 0.000 2.458 504 Y HA 0.500 5.050 4.550 0.001 0.000 0.256 504 Y C 1.984 177.814 175.900 -0.117 0.000 1.159 504 Y CA -0.449 57.591 58.100 -0.101 0.000 1.261 504 Y CB 0.393 38.786 38.460 -0.111 0.000 1.119 504 Y HN 0.163 nan 8.280 nan 0.000 0.524 505 A N 2.364 125.149 122.820 -0.058 0.000 3.077 505 A HA 0.459 4.780 4.320 0.001 0.000 0.255 505 A C 0.342 177.885 177.584 -0.067 0.000 1.728 505 A CA -0.218 51.780 52.037 -0.065 0.000 1.383 505 A CB -1.189 17.750 19.000 -0.101 0.000 1.097 505 A HN 0.467 nan 8.150 nan 0.000 0.634 506 R N -0.526 119.971 120.500 -0.005 0.000 2.709 506 R HA 0.521 4.861 4.340 0.001 0.000 0.270 506 R C -1.408 174.938 176.300 0.077 0.000 1.038 506 R CA -1.000 55.116 56.100 0.027 0.000 0.872 506 R CB 0.586 30.874 30.300 -0.020 0.000 1.259 506 R HN 0.094 nan 8.270 nan 0.000 0.473 507 I N 2.340 122.983 120.570 0.122 0.000 2.648 507 I HA -0.019 4.152 4.170 0.001 0.000 0.284 507 I C 1.370 177.619 176.117 0.220 0.000 1.153 507 I CA 0.344 61.732 61.300 0.146 0.000 1.426 507 I CB 0.861 38.945 38.000 0.141 0.000 1.381 507 I HN 0.806 nan 8.210 nan 0.000 0.571 508 K N 4.430 124.940 120.400 0.185 0.000 2.373 508 K HA 0.319 4.639 4.320 0.001 0.000 0.200 508 K C -0.209 176.552 176.600 0.267 0.000 1.054 508 K CA -0.084 56.313 56.287 0.184 0.000 1.065 508 K CB 0.611 33.168 32.500 0.096 0.000 0.886 508 K HN 0.583 nan 8.250 nan 0.000 0.546 509 E N 0.688 121.030 120.200 0.235 0.000 2.275 509 E HA 0.334 4.685 4.350 0.001 0.000 0.270 509 E C -1.000 175.620 176.600 0.032 0.000 0.882 509 E CA -1.122 55.383 56.400 0.175 0.000 0.758 509 E CB 2.059 31.812 29.700 0.088 0.000 1.195 509 E HN 0.324 nan 8.360 nan 0.000 0.419 510 G N 0.211 108.977 108.800 -0.056 0.000 2.444 510 G HA2 0.285 4.245 3.960 0.001 0.000 0.268 510 G HA3 0.285 4.245 3.960 0.001 0.000 0.268 510 G C 0.669 175.518 174.900 -0.086 0.000 1.203 510 G CA -0.290 44.686 45.100 -0.207 0.000 0.835 510 G HN 0.538 nan 8.290 nan 0.000 0.543 511 T N -0.843 113.656 114.554 -0.093 0.000 3.044 511 T HA 0.364 4.715 4.350 0.001 0.000 0.260 511 T C 1.157 175.817 174.700 -0.068 0.000 1.019 511 T CA 0.348 62.412 62.100 -0.061 0.000 0.921 511 T CB 0.317 69.155 68.868 -0.049 0.000 1.053 511 T HN 0.687 nan 8.240 nan 0.000 0.533 512 G N 1.822 110.576 108.800 -0.077 0.000 2.621 512 G HA2 0.447 4.408 3.960 0.001 0.000 0.271 512 G HA3 0.447 4.408 3.960 0.001 0.000 0.271 512 G C -0.216 174.617 174.900 -0.111 0.000 1.236 512 G CA -0.907 44.145 45.100 -0.081 0.000 0.958 512 G HN 0.725 nan 8.290 nan 0.000 0.512 513 E N -1.242 118.852 120.200 -0.177 0.000 2.413 513 E HA 0.064 4.415 4.350 0.001 0.000 0.263 513 E C -0.809 175.600 176.600 -0.319 0.000 1.015 513 E CA -0.345 55.812 56.400 -0.405 0.000 0.916 513 E CB 0.101 29.416 29.700 -0.642 0.000 0.947 513 E HN 0.559 nan 8.360 nan 0.000 0.440 514 Y N 1.447 121.748 120.300 0.001 0.000 4.604 514 Y HA -0.241 4.309 4.550 0.000 0.000 0.230 514 Y C 1.321 177.229 175.900 0.013 0.000 1.066 514 Y CA 1.075 59.180 58.100 0.008 0.000 1.990 514 Y CB -2.241 36.225 38.460 0.009 0.000 1.619 514 Y HN 1.105 nan 8.280 nan 0.000 0.649 515 G N -0.427 108.417 108.800 0.072 0.000 2.160 515 G HA2 -0.320 3.640 3.960 0.001 0.000 0.251 515 G HA3 -0.320 3.640 3.960 0.001 0.000 0.251 515 G C 0.101 175.034 174.900 0.056 0.000 1.008 515 G CA 0.116 45.250 45.100 0.056 0.000 0.724 515 G HN 0.536 nan 8.290 nan 0.000 0.514 516 L N 1.744 122.998 121.223 0.051 0.000 2.426 516 L HA 0.344 4.684 4.340 0.001 0.000 0.271 516 L C -1.119 175.698 176.870 -0.089 0.000 1.169 516 L CA -1.847 53.005 54.840 0.021 0.000 0.836 516 L CB 0.638 42.729 42.059 0.053 0.000 1.112 516 L HN 0.011 nan 8.230 nan 0.000 0.465 517 P HA 0.080 nan 4.420 nan 0.000 0.274 517 P C -0.407 176.793 177.300 -0.167 0.000 1.231 517 P CA -0.449 62.450 63.100 -0.336 0.000 0.790 517 P CB 0.621 31.923 31.700 -0.664 0.000 0.951 518 T N -0.592 113.881 114.554 -0.136 0.000 2.726 518 T HA 0.142 4.492 4.350 0.001 0.000 0.294 518 T C 1.406 176.066 174.700 -0.067 0.000 1.013 518 T CA -0.315 61.738 62.100 -0.078 0.000 0.996 518 T CB 0.580 69.414 68.868 -0.058 0.000 1.016 518 T HN 0.262 nan 8.240 nan 0.000 0.529 519 R N 0.949 121.427 120.500 -0.037 0.000 2.091 519 R HA -0.041 4.299 4.340 0.001 0.000 0.238 519 R C 2.538 178.825 176.300 -0.022 0.000 1.136 519 R CA 2.155 58.241 56.100 -0.023 0.000 0.959 519 R CB -1.390 28.902 30.300 -0.012 0.000 0.856 519 R HN 0.829 nan 8.270 nan 0.000 0.437 520 A N 0.492 123.299 122.820 -0.021 0.000 1.908 520 A HA -0.207 4.113 4.320 0.001 0.000 0.218 520 A C 2.048 179.627 177.584 -0.008 0.000 1.181 520 A CA 1.888 53.918 52.037 -0.011 0.000 0.627 520 A CB -0.609 18.391 19.000 -0.000 0.000 0.818 520 A HN 0.582 nan 8.150 nan 0.000 0.445 521 E N -0.630 119.549 120.200 -0.035 0.000 2.077 521 E HA -0.188 4.162 4.350 0.001 0.000 0.193 521 E C 2.334 178.905 176.600 -0.047 0.000 0.989 521 E CA 1.255 57.620 56.400 -0.059 0.000 0.800 521 E CB -0.155 29.448 29.700 -0.161 0.000 0.746 521 E HN 0.539 nan 8.360 nan 0.000 0.452 522 R N 0.535 121.005 120.500 -0.051 0.000 2.092 522 R HA -0.104 4.237 4.340 0.001 0.000 0.231 522 R C 1.327 177.652 176.300 0.042 0.000 1.119 522 R CA 1.238 57.349 56.100 0.019 0.000 0.970 522 R CB -0.010 30.302 30.300 0.020 0.000 0.864 522 R HN 0.136 nan 8.270 nan 0.000 0.440 523 D N 0.411 120.820 120.400 0.016 0.000 2.323 523 D HA 0.064 4.705 4.640 0.001 0.000 0.209 523 D C 0.386 176.688 176.300 0.003 0.000 0.973 523 D CA 0.320 54.326 54.000 0.011 0.000 0.874 523 D CB 0.011 40.809 40.800 -0.003 0.000 0.930 523 D HN 0.166 nan 8.370 nan 0.000 0.521 524 A N 0.967 123.793 122.820 0.011 0.000 2.448 524 A HA 0.364 4.685 4.320 0.001 0.000 0.239 524 A C 0.484 178.087 177.584 0.031 0.000 1.080 524 A CA 0.089 52.125 52.037 -0.002 0.000 0.779 524 A CB 0.493 19.541 19.000 0.080 0.000 1.026 524 A HN -0.098 nan 8.150 nan 0.000 0.499 525 R N 0.205 120.714 120.500 0.016 0.000 2.686 525 R HA 0.507 4.848 4.340 0.001 0.000 0.283 525 R C 0.473 176.825 176.300 0.088 0.000 0.978 525 R CA -0.044 56.084 56.100 0.046 0.000 0.897 525 R CB 1.525 31.843 30.300 0.031 0.000 1.192 525 R HN 0.940 nan 8.270 nan 0.000 0.457 526 G N 0.298 109.145 108.800 0.078 0.000 2.553 526 G HA2 0.412 4.372 3.960 0.001 0.000 0.278 526 G HA3 0.412 4.372 3.960 0.001 0.000 0.278 526 G C -0.805 174.150 174.900 0.093 0.000 1.349 526 G CA -0.266 44.891 45.100 0.094 0.000 1.037 526 G HN 0.249 nan 8.290 nan 0.000 0.508 527 V N 0.667 120.642 119.914 0.102 0.000 2.709 527 V HA 0.369 4.490 4.120 0.001 0.000 0.308 527 V C -0.315 175.863 176.094 0.139 0.000 1.062 527 V CA -0.741 61.633 62.300 0.124 0.000 0.901 527 V CB 1.920 33.823 31.823 0.134 0.000 1.003 527 V HN 0.596 nan 8.190 nan 0.000 0.425 528 M N 5.489 125.191 119.600 0.170 0.000 2.157 528 M HA 0.547 5.027 4.480 0.001 0.000 0.354 528 M C -0.787 175.697 176.300 0.306 0.000 1.170 528 M CA -0.042 55.394 55.300 0.227 0.000 1.060 528 M CB 1.035 33.755 32.600 0.200 0.000 1.615 528 M HN 0.429 nan 8.290 nan 0.000 0.460 529 L N 3.313 124.752 121.223 0.359 0.000 2.330 529 L HA 0.589 4.930 4.340 0.001 0.000 0.271 529 L C 0.068 177.196 176.870 0.430 0.000 1.013 529 L CA -0.907 54.147 54.840 0.357 0.000 0.816 529 L CB 1.920 44.163 42.059 0.307 0.000 1.287 529 L HN 0.612 nan 8.230 nan 0.000 0.435 530 R N 1.282 122.009 120.500 0.378 0.000 2.338 530 R HA 0.583 4.923 4.340 0.001 0.000 0.317 530 R C -1.177 175.296 176.300 0.288 0.000 0.968 530 R CA -0.654 55.652 56.100 0.344 0.000 0.849 530 R CB 2.010 32.567 30.300 0.427 0.000 1.128 530 R HN 0.268 nan 8.270 nan 0.000 0.448 531 V N 4.311 124.247 119.914 0.035 0.000 2.435 531 V HA 0.375 4.496 4.120 0.001 0.000 0.290 531 V C -0.832 175.163 176.094 -0.165 0.000 1.030 531 V CA -0.684 61.630 62.300 0.023 0.000 0.881 531 V CB 1.038 32.853 31.823 -0.013 0.000 0.983 531 V HN 0.617 nan 8.190 nan 0.000 0.445 532 Y N 4.715 125.034 120.300 0.031 0.000 2.409 532 Y HA 0.720 5.271 4.550 0.001 0.000 0.343 532 Y C 0.267 176.243 175.900 0.127 0.000 0.973 532 Y CA -0.864 57.277 58.100 0.068 0.000 1.064 532 Y CB 2.010 40.513 38.460 0.072 0.000 1.207 532 Y HN 0.636 nan 8.280 nan 0.000 0.452 533 I N 0.438 121.142 120.570 0.223 0.000 2.693 533 I HA 0.734 4.905 4.170 0.001 0.000 0.303 533 I C -2.992 173.202 176.117 0.128 0.000 1.025 533 I CA -3.157 58.248 61.300 0.175 0.000 1.086 533 I CB 2.233 40.216 38.000 -0.028 0.000 1.268 533 I HN 0.247 nan 8.210 nan 0.000 0.440 534 P HA 0.103 nan 4.420 nan 0.000 0.268 534 P C 0.125 177.307 177.300 -0.195 0.000 1.205 534 P CA -0.264 62.653 63.100 -0.305 0.000 0.771 534 P CB 0.547 32.067 31.700 -0.301 0.000 0.858 535 R N 2.828 123.207 120.500 -0.201 0.000 2.127 535 R HA -0.143 4.197 4.340 0.001 0.000 0.238 535 R C 1.696 177.906 176.300 -0.150 0.000 1.134 535 R CA 1.765 57.770 56.100 -0.159 0.000 0.975 535 R CB -1.454 28.768 30.300 -0.129 0.000 0.865 535 R HN 0.388 nan 8.270 nan 0.000 0.447 536 A N 1.229 123.963 122.820 -0.143 0.000 2.019 536 A HA -0.087 4.234 4.320 0.001 0.000 0.219 536 A C 2.118 179.638 177.584 -0.106 0.000 1.164 536 A CA 1.621 53.588 52.037 -0.117 0.000 0.644 536 A CB -0.444 18.488 19.000 -0.113 0.000 0.805 536 A HN 0.432 nan 8.150 nan 0.000 0.449 537 S N -0.205 115.429 115.700 -0.110 0.000 2.474 537 S HA -0.006 4.464 4.470 0.001 0.000 0.235 537 S C 1.531 176.086 174.600 -0.074 0.000 0.997 537 S CA 0.780 58.941 58.200 -0.065 0.000 0.949 537 S CB -0.392 62.793 63.200 -0.026 0.000 0.766 537 S HN 0.563 nan 8.310 nan 0.000 0.517 538 L N 1.211 122.339 121.223 -0.158 0.000 2.265 538 L HA -0.106 4.235 4.340 0.001 0.000 0.215 538 L C 2.492 179.294 176.870 -0.114 0.000 1.117 538 L CA 1.002 55.735 54.840 -0.178 0.000 0.782 538 L CB -0.410 41.512 42.059 -0.227 0.000 0.914 538 L HN 0.360 nan 8.230 nan 0.000 0.441 539 E N 0.804 120.938 120.200 -0.108 0.000 2.265 539 E HA -0.175 4.176 4.350 0.001 0.000 0.196 539 E C 1.065 177.541 176.600 -0.207 0.000 0.996 539 E CA 0.845 57.178 56.400 -0.113 0.000 0.832 539 E CB 0.268 29.927 29.700 -0.068 0.000 0.756 539 E HN 0.417 nan 8.360 nan 0.000 0.491 540 R N -0.409 119.953 120.500 -0.230 0.000 2.816 540 R HA 0.170 4.510 4.340 0.001 0.000 0.382 540 R C -1.060 174.887 176.300 -0.590 0.000 1.140 540 R CA -0.333 55.483 56.100 -0.473 0.000 1.050 540 R CB 0.333 30.591 30.300 -0.071 0.000 1.396 540 R HN -0.028 nan 8.270 nan 0.000 0.583 541 F N 1.321 120.839 119.950 -0.720 0.000 2.359 541 F HA 0.362 4.890 4.527 0.001 0.000 0.370 541 F C -0.726 174.821 175.800 -0.422 0.000 1.077 541 F CA -1.005 56.744 58.000 -0.419 0.000 1.136 541 F CB 0.400 39.265 39.000 -0.225 0.000 1.387 541 F HN -0.004 nan 8.300 nan 0.000 0.468 542 Y N 3.165 123.194 120.300 -0.452 0.000 2.403 542 Y HA 0.661 5.212 4.550 0.001 0.000 0.323 542 Y C 0.288 175.760 175.900 -0.713 0.000 1.226 542 Y CA -0.865 56.819 58.100 -0.693 0.000 1.235 542 Y CB 1.188 38.755 38.460 -1.488 0.000 1.248 542 Y HN 0.377 nan 8.280 nan 0.000 0.489 543 R N 0.108 120.433 120.500 -0.292 0.000 2.698 543 R HA 0.616 4.957 4.340 0.001 0.000 0.275 543 R C -1.522 174.825 176.300 0.079 0.000 1.001 543 R CA -0.533 55.434 56.100 -0.222 0.000 0.896 543 R CB 2.164 32.178 30.300 -0.475 0.000 1.218 543 R HN 0.787 nan 8.270 nan 0.000 0.462 544 T N 0.618 115.277 114.554 0.174 0.000 2.906 544 T HA 0.307 4.658 4.350 0.001 0.000 0.295 544 T C 0.017 174.722 174.700 0.008 0.000 1.061 544 T CA -0.720 61.460 62.100 0.134 0.000 1.000 544 T CB 1.408 70.395 68.868 0.199 0.000 1.103 544 T HN 0.627 nan 8.240 nan 0.000 0.486 545 N N 1.513 120.190 118.700 -0.038 0.000 2.463 545 N HA 0.061 4.801 4.740 0.001 0.000 0.181 545 N C 0.278 175.756 175.510 -0.053 0.000 1.078 545 N CA 0.349 53.372 53.050 -0.045 0.000 0.902 545 N CB 0.093 38.555 38.487 -0.042 0.000 0.970 545 N HN 0.565 nan 8.380 nan 0.000 0.451 546 T N 3.095 117.605 114.554 -0.074 0.000 2.870 546 T HA 0.183 4.534 4.350 0.001 0.000 0.300 546 T C -2.449 172.222 174.700 -0.048 0.000 0.989 546 T CA -1.017 61.041 62.100 -0.070 0.000 1.139 546 T CB 1.253 70.059 68.868 -0.102 0.000 0.920 546 T HN -0.012 nan 8.240 nan 0.000 0.537 547 P HA 0.060 nan 4.420 nan 0.000 0.262 547 P C 0.975 178.229 177.300 -0.077 0.000 1.182 547 P CA 0.068 63.133 63.100 -0.058 0.000 0.761 547 P CB 0.373 32.038 31.700 -0.058 0.000 0.795 548 L N 2.892 124.054 121.223 -0.101 0.000 2.079 548 L HA -0.231 4.109 4.340 0.001 0.000 0.210 548 L C 2.027 178.726 176.870 -0.284 0.000 1.081 548 L CA 1.783 56.537 54.840 -0.144 0.000 0.752 548 L CB -0.626 41.329 42.059 -0.173 0.000 0.896 548 L HN 0.504 nan 8.230 nan 0.000 0.433 549 E N 0.225 120.211 120.200 -0.356 0.000 2.219 549 E HA -0.230 4.120 4.350 0.001 0.000 0.198 549 E C 1.124 177.659 176.600 -0.108 0.000 0.998 549 E CA 1.467 57.648 56.400 -0.365 0.000 0.818 549 E CB -0.171 29.373 29.700 -0.260 0.000 0.741 549 E HN 0.644 nan 8.360 nan 0.000 0.477 550 N N -0.873 117.792 118.700 -0.058 0.000 2.203 550 N HA 0.151 4.891 4.740 0.001 0.000 0.207 550 N C 0.543 176.069 175.510 0.027 0.000 1.130 550 N CA 0.160 53.209 53.050 -0.003 0.000 0.861 550 N CB 1.086 39.559 38.487 -0.023 0.000 1.005 550 N HN -0.002 nan 8.380 nan 0.000 0.507 551 A N 0.279 123.132 122.820 0.056 0.000 2.465 551 A HA 0.093 4.413 4.320 0.001 0.000 0.255 551 A C 1.660 179.277 177.584 0.056 0.000 1.274 551 A CA -0.249 51.816 52.037 0.046 0.000 0.920 551 A CB -0.116 18.884 19.000 0.000 0.000 1.033 551 A HN 0.273 nan 8.150 nan 0.000 0.516 552 E N 0.827 121.105 120.200 0.130 0.000 2.085 552 E HA -0.245 4.105 4.350 0.001 0.000 0.194 552 E C 1.558 178.102 176.600 -0.093 0.000 0.994 552 E CA 1.670 58.075 56.400 0.009 0.000 0.801 552 E CB -0.076 29.652 29.700 0.047 0.000 0.743 552 E HN 0.742 nan 8.360 nan 0.000 0.453 553 E N -0.736 119.442 120.200 -0.035 0.000 2.051 553 E HA -0.243 4.108 4.350 0.001 0.000 0.192 553 E C 2.087 178.645 176.600 -0.069 0.000 0.991 553 E CA 1.359 57.729 56.400 -0.050 0.000 0.799 553 E CB -0.261 29.432 29.700 -0.012 0.000 0.748 553 E HN 0.411 nan 8.360 nan 0.000 0.449 554 H N 0.914 119.907 119.070 -0.127 0.000 2.319 554 H HA -0.104 4.453 4.556 0.001 0.000 0.299 554 H C 2.000 177.181 175.328 -0.245 0.000 1.092 554 H CA 1.876 57.839 56.048 -0.142 0.000 1.302 554 H CB -0.199 29.499 29.762 -0.106 0.000 1.373 554 H HN 0.059 nan 8.280 nan 0.000 0.497 555 I N 0.202 120.496 120.570 -0.460 0.000 2.163 555 I HA -0.307 3.863 4.170 0.001 0.000 0.243 555 I C 2.589 178.400 176.117 -0.511 0.000 1.085 555 I CA 1.864 62.698 61.300 -0.776 0.000 1.347 555 I CB -0.553 36.931 38.000 -0.860 0.000 1.044 555 I HN 0.558 nan 8.210 nan 0.000 0.408 556 T N -1.836 112.488 114.554 -0.384 0.000 2.788 556 T HA -0.257 4.093 4.350 0.001 0.000 0.268 556 T C 1.780 176.307 174.700 -0.287 0.000 1.044 556 T CA 1.339 63.241 62.100 -0.330 0.000 1.139 556 T CB -0.353 68.372 68.868 -0.239 0.000 0.867 556 T HN 0.216 nan 8.240 nan 0.000 0.454 557 Q N 0.747 120.389 119.800 -0.264 0.000 2.119 557 Q HA 0.027 4.368 4.340 0.001 0.000 0.201 557 Q C 2.257 178.102 176.000 -0.259 0.000 0.972 557 Q CA 1.297 56.971 55.803 -0.217 0.000 0.847 557 Q CB -0.586 28.044 28.738 -0.180 0.000 0.903 557 Q HN 0.495 nan 8.270 nan 0.000 0.433 558 V N 0.958 120.647 119.914 -0.374 0.000 2.379 558 V HA -0.194 3.926 4.120 0.001 0.000 0.245 558 V C 2.113 177.985 176.094 -0.370 0.000 1.044 558 V CA 1.810 63.879 62.300 -0.385 0.000 1.036 558 V CB -0.664 30.892 31.823 -0.444 0.000 0.664 558 V HN 0.628 nan 8.190 nan 0.000 0.453 559 I N -1.420 118.930 120.570 -0.367 0.000 3.059 559 I HA 0.343 4.514 4.170 0.001 0.000 0.270 559 I C 1.524 177.497 176.117 -0.241 0.000 1.238 559 I CA 1.050 62.162 61.300 -0.315 0.000 1.478 559 I CB -0.397 37.377 38.000 -0.377 0.000 1.097 559 I HN 0.407 nan 8.210 nan 0.000 0.455 560 G N 2.318 110.979 108.800 -0.232 0.000 2.143 560 G HA2 -0.294 3.667 3.960 0.001 0.000 0.248 560 G HA3 -0.294 3.667 3.960 0.001 0.000 0.248 560 G C 0.067 174.956 174.900 -0.017 0.000 0.991 560 G CA 0.705 45.748 45.100 -0.095 0.000 0.689 560 G HN 1.063 nan 8.290 nan 0.000 0.522 561 H N -2.412 116.616 119.070 -0.069 0.000 2.967 561 H HA 0.745 5.302 4.556 0.001 0.000 0.318 561 H C 0.042 175.316 175.328 -0.091 0.000 1.375 561 H CA -0.278 55.731 56.048 -0.064 0.000 1.132 561 H CB 0.246 29.983 29.762 -0.042 0.000 1.848 561 H HN 0.661 nan 8.280 nan 0.000 0.524 562 S N 0.732 116.487 115.700 0.091 0.000 2.593 562 S HA 0.311 4.782 4.470 0.001 0.000 0.269 562 S C 0.258 174.875 174.600 0.028 0.000 1.334 562 S CA -0.985 57.207 58.200 -0.013 0.000 1.015 562 S CB 0.362 63.556 63.200 -0.010 0.000 0.912 562 S HN 0.589 nan 8.310 nan 0.000 0.541 563 L N 2.418 123.552 121.223 -0.148 0.000 2.499 563 L HA 0.246 4.587 4.340 0.001 0.000 0.281 563 L C -1.455 175.365 176.870 -0.084 0.000 1.234 563 L CA -1.375 53.351 54.840 -0.190 0.000 0.839 563 L CB -0.275 41.508 42.059 -0.461 0.000 1.104 563 L HN 0.611 nan 8.230 nan 0.000 0.500 564 P HA 0.190 nan 4.420 nan 0.000 0.276 564 P C -0.762 176.569 177.300 0.052 0.000 1.261 564 P CA -0.673 62.392 63.100 -0.058 0.000 0.800 564 P CB 0.683 32.392 31.700 0.016 0.000 1.066 565 L N 0.883 122.117 121.223 0.018 0.000 2.525 565 L HA 0.061 4.401 4.340 0.001 0.000 0.278 565 L C 1.900 178.852 176.870 0.136 0.000 1.218 565 L CA 0.301 55.202 54.840 0.101 0.000 0.878 565 L CB -0.206 41.876 42.059 0.038 0.000 1.127 565 L HN 0.427 nan 8.230 nan 0.000 0.492 566 R N 1.678 122.293 120.500 0.192 0.000 1.799 566 R HA 0.152 4.493 4.340 0.001 0.000 0.119 566 R C 0.472 176.856 176.300 0.140 0.000 1.882 566 R CA -0.691 55.483 56.100 0.123 0.000 1.770 566 R CB -0.157 30.158 30.300 0.024 0.000 1.326 566 R HN 0.457 nan 8.270 nan 0.000 0.521 567 N N 2.003 120.789 118.700 0.144 0.000 3.245 567 N HA 0.048 4.788 4.740 0.001 0.000 0.296 567 N C -1.506 174.098 175.510 0.157 0.000 1.254 567 N CA 0.351 53.492 53.050 0.151 0.000 1.190 567 N CB -0.071 38.497 38.487 0.136 0.000 1.460 567 N HN 0.296 nan 8.380 nan 0.000 0.538 568 E N -0.492 119.801 120.200 0.155 0.000 2.430 568 E HA 0.745 5.095 4.350 0.001 0.000 0.279 568 E C -1.421 175.223 176.600 0.073 0.000 1.003 568 E CA -0.963 55.536 56.400 0.165 0.000 0.801 568 E CB 1.349 31.229 29.700 0.300 0.000 1.313 568 E HN 0.221 nan 8.360 nan 0.000 0.459 569 A N 1.010 123.800 122.820 -0.050 0.000 2.454 569 A HA 0.844 5.164 4.320 0.001 0.000 0.302 569 A C -1.767 175.668 177.584 -0.249 0.000 1.079 569 A CA -0.535 51.341 52.037 -0.268 0.000 0.731 569 A CB 0.897 19.453 19.000 -0.740 0.000 1.299 569 A HN 0.454 nan 8.150 nan 0.000 0.413 570 F N 0.597 120.397 119.950 -0.249 0.000 2.547 570 F HA 0.585 5.113 4.527 0.001 0.000 0.316 570 F C 0.254 175.925 175.800 -0.215 0.000 1.121 570 F CA 0.134 58.046 58.000 -0.146 0.000 0.911 570 F CB 2.788 41.770 39.000 -0.030 0.000 1.179 570 F HN 0.549 nan 8.300 nan 0.000 0.443 571 T N 2.525 117.039 114.554 -0.066 0.000 2.885 571 T HA 0.853 5.203 4.350 0.001 0.000 0.285 571 T C -0.261 174.422 174.700 -0.028 0.000 1.019 571 T CA -0.703 61.314 62.100 -0.138 0.000 1.010 571 T CB 1.730 70.331 68.868 -0.445 0.000 1.022 571 T HN 0.922 nan 8.240 nan 0.000 0.466 572 G N 1.995 110.772 108.800 -0.039 0.000 2.441 572 G HA2 0.555 4.515 3.960 0.001 0.000 0.294 572 G HA3 0.555 4.515 3.960 0.001 0.000 0.294 572 G C -3.426 171.456 174.900 -0.031 0.000 1.393 572 G CA -1.025 44.058 45.100 -0.029 0.000 0.796 572 G HN 0.449 nan 8.290 nan 0.000 0.494 573 P HA 0.156 nan 4.420 nan 0.000 0.265 573 P C 0.478 177.763 177.300 -0.024 0.000 1.193 573 P CA 0.075 63.161 63.100 -0.023 0.000 0.765 573 P CB 0.892 32.575 31.700 -0.028 0.000 0.823 574 E N 1.745 121.944 120.200 -0.002 0.000 2.204 574 E HA -0.056 4.294 4.350 0.001 0.000 0.194 574 E C 0.245 176.828 176.600 -0.028 0.000 0.989 574 E CA 0.770 57.169 56.400 -0.001 0.000 0.824 574 E CB -0.290 29.443 29.700 0.054 0.000 0.756 574 E HN 0.397 nan 8.360 nan 0.000 0.477 575 S N -1.413 114.273 115.700 -0.024 0.000 2.615 575 S HA 0.739 5.210 4.470 0.001 0.000 0.269 575 S C -0.598 173.984 174.600 -0.029 0.000 1.161 575 S CA -0.859 57.322 58.200 -0.033 0.000 0.817 575 S CB 0.900 64.086 63.200 -0.024 0.000 1.131 575 S HN 0.438 nan 8.310 nan 0.000 0.467 576 A N 0.108 122.909 122.820 -0.030 0.000 2.524 576 A HA 0.564 4.885 4.320 0.001 0.000 0.250 576 A C 1.531 179.102 177.584 -0.022 0.000 1.078 576 A CA 0.445 52.466 52.037 -0.027 0.000 0.761 576 A CB -1.440 17.544 19.000 -0.026 0.000 1.012 576 A HN 2.645 nan 8.150 nan 0.000 0.500 577 G N 1.677 110.463 108.800 -0.022 0.000 2.179 577 G HA2 -0.027 3.933 3.960 0.001 0.000 0.260 577 G HA3 -0.027 3.933 3.960 0.001 0.000 0.260 577 G C 0.842 175.729 174.900 -0.022 0.000 0.977 577 G CA 0.595 45.682 45.100 -0.022 0.000 0.641 577 G HN 1.879 nan 8.290 nan 0.000 0.533 578 G N -0.574 108.215 108.800 -0.019 0.000 2.528 578 G HA2 0.562 4.522 3.960 0.001 0.000 0.289 578 G HA3 0.562 4.522 3.960 0.001 0.000 0.289 578 G C 0.122 175.014 174.900 -0.013 0.000 1.192 578 G CA -0.349 44.745 45.100 -0.011 0.000 0.921 578 G HN 0.248 nan 8.290 nan 0.000 0.512 579 E N 0.206 120.405 120.200 -0.002 0.000 2.409 579 E HA 0.059 4.410 4.350 0.001 0.000 0.257 579 E C -0.293 176.328 176.600 0.035 0.000 1.150 579 E CA -0.130 56.273 56.400 0.005 0.000 0.942 579 E CB 0.621 30.345 29.700 0.041 0.000 0.979 579 E HN 0.344 nan 8.360 nan 0.000 0.447 580 D N 1.318 121.745 120.400 0.044 0.000 2.382 580 D HA 0.057 4.697 4.640 0.001 0.000 0.240 580 D C 0.318 176.665 176.300 0.078 0.000 1.146 580 D CA 0.352 54.374 54.000 0.037 0.000 0.897 580 D CB 0.553 41.369 40.800 0.026 0.000 1.197 580 D HN 0.329 nan 8.370 nan 0.000 0.432 581 E N -0.949 119.280 120.200 0.048 0.000 2.336 581 E HA 0.666 5.016 4.350 0.001 0.000 0.267 581 E C -1.180 175.412 176.600 -0.013 0.000 0.906 581 E CA -0.938 55.501 56.400 0.064 0.000 0.781 581 E CB 1.551 31.313 29.700 0.104 0.000 1.261 581 E HN 0.089 nan 8.360 nan 0.000 0.436 582 T N 1.186 115.716 114.554 -0.039 0.000 2.841 582 T HA 0.347 4.697 4.350 0.001 0.000 0.285 582 T C -0.809 173.719 174.700 -0.286 0.000 0.991 582 T CA -0.647 61.375 62.100 -0.131 0.000 0.966 582 T CB 1.350 70.192 68.868 -0.045 0.000 0.962 582 T HN 0.347 nan 8.240 nan 0.000 0.438 583 V N 5.109 124.799 119.914 -0.375 0.000 2.350 583 V HA 0.439 4.559 4.120 0.001 0.000 0.276 583 V C 0.034 175.921 176.094 -0.344 0.000 1.028 583 V CA -0.761 61.203 62.300 -0.561 0.000 0.860 583 V CB 0.817 32.317 31.823 -0.539 0.000 0.990 583 V HN 0.797 nan 8.190 nan 0.000 0.453 584 I N 4.535 124.902 120.570 -0.338 0.000 2.297 584 I HA 0.394 4.565 4.170 0.001 0.000 0.291 584 I C 1.271 177.207 176.117 -0.302 0.000 1.033 584 I CA -0.150 61.013 61.300 -0.229 0.000 1.253 584 I CB 1.099 39.031 38.000 -0.113 0.000 1.396 584 I HN 0.718 nan 8.210 nan 0.000 0.476 585 G N 4.699 113.400 108.800 -0.164 0.000 2.484 585 G HA2 -0.076 3.884 3.960 0.001 0.000 0.235 585 G HA3 -0.076 3.884 3.960 0.001 0.000 0.235 585 G C 0.400 175.240 174.900 -0.101 0.000 1.282 585 G CA -0.220 44.801 45.100 -0.132 0.000 0.857 585 G HN 0.832 nan 8.290 nan 0.000 0.571 586 W N 0.097 121.430 121.300 0.055 0.000 2.325 586 W HA -0.095 4.566 4.660 0.001 0.000 0.299 586 W C 2.051 178.584 176.519 0.023 0.000 1.215 586 W CA 0.830 58.195 57.345 0.034 0.000 1.244 586 W CB 0.151 29.626 29.460 0.024 0.000 1.140 586 W HN 0.464 nan 8.180 nan 0.000 0.523 587 D N -0.543 120.004 120.400 0.245 0.000 2.218 587 D HA -0.182 4.459 4.640 0.001 0.000 0.204 587 D C 1.956 178.386 176.300 0.218 0.000 0.976 587 D CA 1.401 55.510 54.000 0.182 0.000 0.853 587 D CB -0.456 40.437 40.800 0.156 0.000 0.939 587 D HN 0.245 nan 8.370 nan 0.000 0.481 588 M N -0.020 119.703 119.600 0.206 0.000 2.325 588 M HA 0.034 4.514 4.480 0.001 0.000 0.265 588 M C 1.971 178.400 176.300 0.215 0.000 1.094 588 M CA 0.946 56.397 55.300 0.251 0.000 1.161 588 M CB 0.224 32.931 32.600 0.179 0.000 1.358 588 M HN -0.048 nan 8.290 nan 0.000 0.446 589 A N 1.306 124.212 122.820 0.142 0.000 2.019 589 A HA -0.128 4.193 4.320 0.001 0.000 0.219 589 A C 1.956 179.632 177.584 0.152 0.000 1.164 589 A CA 1.620 53.736 52.037 0.132 0.000 0.644 589 A CB -1.292 17.735 19.000 0.045 0.000 0.805 589 A HN 0.809 nan 8.150 nan 0.000 0.449 590 I N -3.848 116.771 120.570 0.083 0.000 2.916 590 I HA -0.148 4.022 4.170 0.001 0.000 0.267 590 I C 1.538 177.546 176.117 -0.181 0.000 1.263 590 I CA 1.540 62.802 61.300 -0.064 0.000 1.471 590 I CB -0.700 37.203 38.000 -0.161 0.000 1.089 590 I HN 0.345 nan 8.210 nan 0.000 0.468 591 H N 1.217 120.366 119.070 0.132 0.000 2.551 591 H HA 0.519 5.075 4.556 0.001 0.000 0.271 591 H C 1.242 176.680 175.328 0.182 0.000 0.984 591 H CA 0.129 56.255 56.048 0.130 0.000 1.164 591 H CB 0.232 30.051 29.762 0.095 0.000 1.437 591 H HN 0.471 nan 8.280 nan 0.000 0.550 592 A N 0.955 123.919 122.820 0.240 0.000 2.257 592 A HA 0.536 4.856 4.320 0.001 0.000 0.289 592 A C -0.404 177.282 177.584 0.170 0.000 1.095 592 A CA -0.406 51.770 52.037 0.232 0.000 0.836 592 A CB 0.818 19.918 19.000 0.167 0.000 1.111 592 A HN 0.157 nan 8.150 nan 0.000 0.497 593 V N -0.566 119.422 119.914 0.124 0.000 2.789 593 V HA 0.747 4.868 4.120 0.001 0.000 0.311 593 V C -0.239 175.918 176.094 0.104 0.000 1.073 593 V CA 0.068 62.376 62.300 0.014 0.000 0.921 593 V CB 1.633 33.314 31.823 -0.236 0.000 1.009 593 V HN 1.611 nan 8.190 nan 0.000 0.426 594 A N 7.421 130.291 122.820 0.083 0.000 2.331 594 A HA 0.926 5.246 4.320 0.001 0.000 0.320 594 A C -0.702 176.944 177.584 0.103 0.000 1.138 594 A CA -0.625 51.497 52.037 0.142 0.000 0.790 594 A CB 1.092 20.162 19.000 0.117 0.000 1.206 594 A HN 1.474 nan 8.150 nan 0.000 0.470 595 I N -0.456 120.221 120.570 0.178 0.000 2.730 595 I HA 0.681 4.852 4.170 0.001 0.000 0.298 595 I C -3.010 173.205 176.117 0.163 0.000 1.089 595 I CA -3.033 58.329 61.300 0.103 0.000 1.041 595 I CB 2.409 40.481 38.000 0.120 0.000 1.235 595 I HN 0.229 nan 8.210 nan 0.000 0.423 596 P HA 0.064 nan 4.420 nan 0.000 0.268 596 P C -0.344 177.204 177.300 0.413 0.000 1.205 596 P CA 0.123 63.280 63.100 0.095 0.000 0.771 596 P CB 0.830 32.393 31.700 -0.229 0.000 0.858 597 S N 0.904 116.863 115.700 0.432 0.000 2.645 597 S HA 0.223 4.694 4.470 0.001 0.000 0.266 597 S C 1.317 176.205 174.600 0.480 0.000 1.258 597 S CA 0.141 58.636 58.200 0.492 0.000 0.990 597 S CB 0.019 63.520 63.200 0.501 0.000 0.967 597 S HN 0.581 nan 8.310 nan 0.000 0.556 598 T N 0.507 115.287 114.554 0.377 0.000 3.107 598 T HA 0.303 4.654 4.350 0.001 0.000 0.249 598 T C 0.646 175.462 174.700 0.192 0.000 1.096 598 T CA -0.007 62.264 62.100 0.286 0.000 1.012 598 T CB -0.614 68.366 68.868 0.187 0.000 0.977 598 T HN 0.499 nan 8.240 nan 0.000 0.527 599 I N 3.325 123.995 120.570 0.168 0.000 2.517 599 I HA 0.236 4.407 4.170 0.001 0.000 0.285 599 I C -2.183 174.004 176.117 0.117 0.000 1.106 599 I CA -2.335 59.013 61.300 0.079 0.000 1.402 599 I CB 0.460 38.446 38.000 -0.024 0.000 1.399 599 I HN 0.003 nan 8.210 nan 0.000 0.535 600 P HA 0.048 nan 4.420 nan 0.000 0.269 600 P C 0.294 177.702 177.300 0.180 0.000 1.215 600 P CA -0.138 63.038 63.100 0.127 0.000 0.780 600 P CB 0.528 32.288 31.700 0.100 0.000 0.898 601 G N 1.301 110.181 108.800 0.133 0.000 2.653 601 G HA2 0.084 4.045 3.960 0.001 0.000 0.265 601 G HA3 0.084 4.045 3.960 0.001 0.000 0.265 601 G C 0.130 175.025 174.900 -0.008 0.000 1.237 601 G CA -0.180 44.961 45.100 0.068 0.000 0.946 601 G HN 0.460 nan 8.290 nan 0.000 0.522 602 N N -1.081 117.468 118.700 -0.252 0.000 2.514 602 N HA 0.691 5.432 4.740 0.001 0.000 0.299 602 N C -0.135 175.326 175.510 -0.082 0.000 1.292 602 N CA 0.200 53.073 53.050 -0.296 0.000 0.963 602 N CB 1.570 39.712 38.487 -0.574 0.000 1.124 602 N HN 0.748 nan 8.380 nan 0.000 0.580 603 A N -1.109 121.680 122.820 -0.052 0.000 2.593 603 A HA 0.311 4.632 4.320 0.001 0.000 0.290 603 A C -0.038 177.574 177.584 0.047 0.000 1.126 603 A CA -0.564 51.491 52.037 0.030 0.000 0.695 603 A CB 0.028 19.058 19.000 0.049 0.000 1.290 603 A HN 0.675 nan 8.150 nan 0.000 0.414 604 Y N 0.488 120.784 120.300 -0.007 0.000 2.114 604 Y HA -0.118 4.432 4.550 0.001 0.000 0.282 604 Y C 0.770 176.664 175.900 -0.009 0.000 1.165 604 Y CA 2.546 60.643 58.100 -0.004 0.000 1.148 604 Y CB 0.155 38.621 38.460 0.009 0.000 0.972 604 Y HN 0.630 nan 8.280 nan 0.000 0.504 605 E N 2.045 122.248 120.200 0.005 0.000 2.089 605 E HA 0.102 4.453 4.350 0.001 0.000 0.284 605 E C -0.598 175.975 176.600 -0.046 0.000 1.023 605 E CA -0.285 56.077 56.400 -0.064 0.000 0.819 605 E CB 0.698 30.415 29.700 0.028 0.000 1.076 605 E HN 0.396 nan 8.360 nan 0.000 0.396 606 E N 2.573 122.723 120.200 -0.084 0.000 2.392 606 E HA 0.155 4.506 4.350 0.001 0.000 0.264 606 E C -0.436 176.160 176.600 -0.007 0.000 1.024 606 E CA 0.279 56.645 56.400 -0.057 0.000 0.903 606 E CB 0.702 30.352 29.700 -0.083 0.000 0.963 606 E HN 0.290 nan 8.360 nan 0.000 0.432 607 L N 1.521 122.766 121.223 0.037 0.000 2.370 607 L HA 0.585 4.925 4.340 0.001 0.000 0.266 607 L C -0.189 176.762 176.870 0.135 0.000 1.002 607 L CA -1.247 53.637 54.840 0.074 0.000 0.818 607 L CB 1.808 43.920 42.059 0.089 0.000 1.325 607 L HN 0.539 nan 8.230 nan 0.000 0.418 608 A N 2.247 125.101 122.820 0.057 0.000 2.425 608 A HA 0.374 4.694 4.320 0.001 0.000 0.249 608 A C -0.172 177.348 177.584 -0.106 0.000 1.084 608 A CA -0.235 51.801 52.037 -0.002 0.000 0.781 608 A CB 0.323 19.306 19.000 -0.029 0.000 1.019 608 A HN 0.710 nan 8.150 nan 0.000 0.490 609 I N 0.856 121.216 120.570 -0.351 0.000 2.813 609 I HA -0.018 4.152 4.170 0.001 0.000 0.287 609 I C 0.078 176.024 176.117 -0.284 0.000 1.196 609 I CA 0.056 60.971 61.300 -0.643 0.000 1.421 609 I CB 0.523 38.082 38.000 -0.736 0.000 1.365 609 I HN 0.683 nan 8.210 nan 0.000 0.591 610 D N 6.851 127.115 120.400 -0.226 0.000 2.402 610 D HA 0.020 4.660 4.640 0.001 0.000 0.235 610 D C 0.872 177.095 176.300 -0.127 0.000 1.226 610 D CA -0.024 53.902 54.000 -0.123 0.000 0.918 610 D CB 0.733 41.492 40.800 -0.069 0.000 1.043 610 D HN 0.427 nan 8.370 nan 0.000 0.506 611 E N 2.721 122.855 120.200 -0.111 0.000 2.153 611 E HA -0.198 4.153 4.350 0.001 0.000 0.194 611 E C 1.380 177.931 176.600 -0.082 0.000 0.988 611 E CA 0.560 56.901 56.400 -0.098 0.000 0.811 611 E CB 0.128 29.784 29.700 -0.073 0.000 0.746 611 E HN 0.730 nan 8.360 nan 0.000 0.466 612 E N 0.686 120.844 120.200 -0.071 0.000 2.077 612 E HA -0.164 4.186 4.350 0.001 0.000 0.193 612 E C 1.922 178.473 176.600 -0.082 0.000 0.989 612 E CA 1.095 57.453 56.400 -0.070 0.000 0.800 612 E CB 0.027 29.693 29.700 -0.056 0.000 0.746 612 E HN 0.183 nan 8.360 nan 0.000 0.452 613 A N 0.281 123.057 122.820 -0.074 0.000 1.929 613 A HA -0.063 4.258 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 0.994 52.992 52.037 -0.065 0.000 0.628 613 A CB -0.397 18.586 19.000 -0.029 0.000 0.816 613 A HN 0.208 nan 8.150 nan 0.000 0.444 614 V N 0.098 119.955 119.914 -0.095 0.000 2.287 614 V HA -0.287 3.834 4.120 0.001 0.000 0.248 614 V C 3.063 179.114 176.094 -0.071 0.000 1.053 614 V CA 2.029 64.272 62.300 -0.095 0.000 1.027 614 V CB -1.279 30.465 31.823 -0.131 0.000 0.646 614 V HN 0.598 nan 8.190 nan 0.000 0.447 615 A N -0.437 122.333 122.820 -0.083 0.000 1.902 615 A HA -0.277 4.044 4.320 0.001 0.000 0.217 615 A C 2.342 179.842 177.584 -0.140 0.000 1.181 615 A CA 2.200 54.185 52.037 -0.087 0.000 0.623 615 A CB -0.515 18.438 19.000 -0.078 0.000 0.818 615 A HN 0.523 nan 8.150 nan 0.000 0.443 616 K N -0.324 119.960 120.400 -0.194 0.000 2.147 616 K HA -0.141 4.180 4.320 0.001 0.000 0.205 616 K C 1.533 177.859 176.600 -0.457 0.000 1.049 616 K CA 1.596 57.658 56.287 -0.376 0.000 0.936 616 K CB -0.101 32.141 32.500 -0.430 0.000 0.722 616 K HN 0.619 nan 8.250 nan 0.000 0.446 617 E N -0.150 119.930 120.200 -0.200 0.000 2.479 617 E HA -0.106 4.244 4.350 0.001 0.000 0.193 617 E C 1.619 178.184 176.600 -0.058 0.000 1.049 617 E CA -0.093 56.281 56.400 -0.044 0.000 0.870 617 E CB 0.346 30.109 29.700 0.105 0.000 0.944 617 E HN 0.327 nan 8.360 nan 0.000 0.492 618 Q N 1.056 120.816 119.800 -0.067 0.000 2.062 618 Q HA -0.245 4.095 4.340 0.001 0.000 0.209 618 Q C 2.186 178.153 176.000 -0.055 0.000 0.996 618 Q CA 2.576 58.358 55.803 -0.035 0.000 0.859 618 Q CB -0.108 28.609 28.738 -0.034 0.000 0.920 618 Q HN 0.256 nan 8.270 nan 0.000 0.415 619 S N 0.167 115.827 115.700 -0.065 0.000 2.423 619 S HA -0.140 4.330 4.470 0.001 0.000 0.231 619 S C 1.701 176.249 174.600 -0.087 0.000 1.014 619 S CA 1.074 59.244 58.200 -0.050 0.000 0.965 619 S CB -0.661 62.520 63.200 -0.031 0.000 0.785 619 S HN 0.623 nan 8.310 nan 0.000 0.495 620 I N -1.529 118.930 120.570 -0.185 0.000 3.861 620 I HA 0.435 4.605 4.170 0.001 0.000 0.329 620 I C 0.153 175.948 176.117 -0.536 0.000 1.321 620 I CA -0.346 60.703 61.300 -0.419 0.000 1.126 620 I CB 0.299 37.816 38.000 -0.806 0.000 1.018 620 I HN 0.070 nan 8.210 nan 0.000 0.407 621 S N 0.950 116.426 115.700 -0.374 0.000 2.902 621 S HA 0.157 4.628 4.470 0.001 0.000 0.250 621 S C 0.643 175.246 174.600 0.005 0.000 1.046 621 S CA -0.303 57.574 58.200 -0.539 0.000 1.069 621 S CB 0.044 62.975 63.200 -0.449 0.000 0.967 621 S HN 0.640 nan 8.310 nan 0.000 0.530 622 T N 0.489 115.076 114.554 0.055 0.000 2.860 622 T HA 0.343 4.694 4.350 0.001 0.000 0.299 622 T C 0.083 174.899 174.700 0.193 0.000 1.045 622 T CA -0.441 61.733 62.100 0.123 0.000 1.071 622 T CB 0.433 69.346 68.868 0.073 0.000 0.985 622 T HN 0.116 nan 8.240 nan 0.000 0.537 623 K N 2.638 123.131 120.400 0.155 0.000 2.436 623 K HA 0.207 4.528 4.320 0.001 0.000 0.275 623 K C -1.877 174.702 176.600 -0.035 0.000 0.999 623 K CA -1.189 55.169 56.287 0.119 0.000 0.980 623 K CB 0.142 32.751 32.500 0.181 0.000 0.919 623 K HN 0.576 nan 8.250 nan 0.000 0.484 624 P HA 0.187 nan 4.420 nan 0.000 0.276 624 P C -2.641 174.326 177.300 -0.555 0.000 1.252 624 P CA -1.485 61.399 63.100 -0.360 0.000 0.802 624 P CB -0.007 31.392 31.700 -0.501 0.000 1.035 625 P HA 0.186 nan 4.420 nan 0.000 0.275 625 P C -1.142 175.901 177.300 -0.429 0.000 1.228 625 P CA 0.288 63.197 63.100 -0.318 0.000 0.786 625 P CB 0.269 31.873 31.700 -0.160 0.000 0.927 626 Y N 0.325 120.649 120.300 0.040 0.000 2.509 626 Y HA 0.340 4.890 4.550 0.001 0.000 0.341 626 Y C 0.883 176.781 175.900 -0.003 0.000 1.038 626 Y CA -0.903 57.220 58.100 0.037 0.000 1.089 626 Y CB 1.502 39.983 38.460 0.035 0.000 1.241 626 Y HN 0.067 nan 8.280 nan 0.000 0.468 627 K N 2.871 123.345 120.400 0.124 0.000 2.273 627 K HA 0.272 4.593 4.320 0.001 0.000 0.287 627 K C -0.462 176.232 176.600 0.157 0.000 1.089 627 K CA -0.097 56.243 56.287 0.089 0.000 0.909 627 K CB 0.964 33.458 32.500 -0.010 0.000 1.123 627 K HN 0.865 nan 8.250 nan 0.000 0.473 628 E N 0.000 120.287 120.200 0.145 0.000 2.725 628 E HA 0.000 4.351 4.350 0.001 0.000 0.291 628 E CA 0.000 56.483 56.400 0.138 0.000 0.976 628 E CB 0.000 29.769 29.700 0.115 0.000 0.812 628 E HN 0.000 nan 8.360 nan 0.000 0.440