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 3n4q_1_C DATA FIRST_RESID 429 DATA SEQUENCE LITDQSREEF DILRYSTLNT NAYDYFGKTL YVYLDPAXXX XXXASGTGVA DATA SEQUENCE AVGAYRHQFL IYGLEHFFLR DLSESSEVAI AECAAHMIIS VLSLHPYLDE DATA SEQUENCE LRIAVEGNTN QAAAVRIACL IRQSVQSSTL IRVLFYHTPD QNHIEQPFYL DATA SEQUENCE MGRDKALAVE QFISRFNSGY IKASQELVSY TIKLSHDPIE YLLEQIQNLX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXI SDDLIIAVIM ATYLCDDIHA IRFRV 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 429 L HA 0.000 nan 4.340 nan 0.000 0.249 429 L C 0.000 176.878 176.870 0.013 0.000 1.165 429 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 429 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 430 I N 0.861 121.443 120.570 0.020 0.000 2.396 430 I HA 0.572 4.743 4.170 0.000 0.000 0.292 430 I C 0.868 177.048 176.117 0.105 0.000 0.999 430 I CA -0.140 61.205 61.300 0.074 0.000 1.310 430 I CB 1.786 39.815 38.000 0.048 0.000 1.404 430 I HN 0.614 nan 8.210 nan 0.000 0.496 431 T N 0.591 115.220 114.554 0.125 0.000 2.932 431 T HA 0.025 4.375 4.350 0.000 0.000 0.312 431 T C 0.722 175.489 174.700 0.111 0.000 1.071 431 T CA -0.241 61.914 62.100 0.092 0.000 1.128 431 T CB 0.907 69.814 68.868 0.065 0.000 0.984 431 T HN 0.740 nan 8.240 nan 0.000 0.549 432 D N 0.480 120.925 120.400 0.076 0.000 2.218 432 D HA -0.099 4.541 4.640 0.000 0.000 0.204 432 D C 2.022 178.367 176.300 0.075 0.000 0.976 432 D CA 1.014 55.059 54.000 0.075 0.000 0.853 432 D CB -0.072 40.757 40.800 0.049 0.000 0.939 432 D HN 0.778 nan 8.370 nan 0.000 0.481 433 Q N 0.125 119.960 119.800 0.057 0.000 2.020 433 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 433 Q C 2.188 178.210 176.000 0.038 0.000 0.982 433 Q CA 2.485 58.310 55.803 0.037 0.000 0.838 433 Q CB -0.100 28.650 28.738 0.020 0.000 0.899 433 Q HN 0.264 nan 8.270 nan 0.000 0.423 434 S N 0.075 115.797 115.700 0.036 0.000 2.382 434 S HA -0.175 4.295 4.470 0.000 0.000 0.228 434 S C 1.798 176.450 174.600 0.087 0.000 1.027 434 S CA 1.041 59.211 58.200 -0.050 0.000 0.991 434 S CB -0.397 62.704 63.200 -0.165 0.000 0.823 434 S HN 0.322 nan 8.310 nan 0.000 0.469 435 R N 1.248 121.896 120.500 0.246 0.000 2.082 435 R HA -0.075 4.265 4.340 0.000 0.000 0.234 435 R C 2.614 179.039 176.300 0.208 0.000 1.136 435 R CA 1.710 57.998 56.100 0.313 0.000 0.935 435 R CB -0.468 29.970 30.300 0.230 0.000 0.842 435 R HN 0.584 nan 8.270 nan 0.000 0.430 436 E N 0.770 121.042 120.200 0.119 0.000 2.077 436 E HA -0.188 4.162 4.350 0.000 0.000 0.193 436 E C 1.842 178.473 176.600 0.052 0.000 0.989 436 E CA 1.148 57.590 56.400 0.071 0.000 0.800 436 E CB 0.191 29.916 29.700 0.043 0.000 0.746 436 E HN 0.351 nan 8.360 nan 0.000 0.452 437 E N -0.276 119.953 120.200 0.048 0.000 2.106 437 E HA -0.171 4.179 4.350 0.000 0.000 0.192 437 E C 1.893 178.524 176.600 0.051 0.000 0.984 437 E CA 0.628 57.038 56.400 0.018 0.000 0.806 437 E CB -0.188 29.505 29.700 -0.011 0.000 0.750 437 E HN 0.272 nan 8.360 nan 0.000 0.458 438 F N 2.613 122.516 119.950 -0.078 0.000 2.216 438 F HA -0.177 4.351 4.527 0.001 0.000 0.300 438 F C 1.871 177.676 175.800 0.009 0.000 1.085 438 F CA 1.436 59.406 58.000 -0.050 0.000 1.326 438 F CB -0.161 38.828 39.000 -0.018 0.000 1.027 438 F HN -0.096 nan 8.300 nan 0.000 0.497 439 D N 0.685 121.027 120.400 -0.096 0.000 2.084 439 D HA -0.162 4.478 4.640 0.000 0.000 0.196 439 D C 1.845 178.044 176.300 -0.168 0.000 0.985 439 D CA 2.134 56.023 54.000 -0.186 0.000 0.826 439 D CB -0.211 40.561 40.800 -0.046 0.000 0.978 439 D HN 0.414 nan 8.370 nan 0.000 0.456 440 I N -1.935 118.577 120.570 -0.097 0.000 3.968 440 I HA 0.255 4.425 4.170 0.000 0.000 0.328 440 I C 0.263 176.321 176.117 -0.098 0.000 1.290 440 I CA -0.006 61.244 61.300 -0.082 0.000 1.163 440 I CB 0.113 38.084 38.000 -0.049 0.000 1.024 440 I HN -0.169 nan 8.210 nan 0.000 0.413 441 L N 3.578 124.732 121.223 -0.116 0.000 2.297 441 L HA 0.535 4.875 4.340 0.000 0.000 0.277 441 L C -0.387 176.358 176.870 -0.209 0.000 1.040 441 L CA -0.156 54.586 54.840 -0.163 0.000 0.867 441 L CB 0.301 42.261 42.059 -0.165 0.000 1.244 441 L HN 0.198 nan 8.230 nan 0.000 0.433 442 R N 2.895 123.275 120.500 -0.200 0.000 2.480 442 R HA 0.374 4.714 4.340 0.000 0.000 0.306 442 R C -1.125 175.087 176.300 -0.147 0.000 0.958 442 R CA -0.913 55.094 56.100 -0.154 0.000 0.861 442 R CB 1.988 32.233 30.300 -0.091 0.000 1.171 442 R HN 0.303 nan 8.270 nan 0.000 0.445 443 Y N 0.626 120.905 120.300 -0.034 0.000 2.511 443 Y HA -0.050 4.500 4.550 0.001 0.000 0.332 443 Y C 1.274 177.189 175.900 0.025 0.000 1.177 443 Y CA 0.627 58.702 58.100 -0.041 0.000 1.422 443 Y CB 1.166 39.561 38.460 -0.109 0.000 1.271 443 Y HN 0.469 nan 8.280 nan 0.000 0.550 444 S N 1.510 117.356 115.700 0.244 0.000 2.312 444 S HA 0.016 4.487 4.470 0.000 0.000 0.211 444 S C 1.241 175.954 174.600 0.188 0.000 1.315 444 S CA 0.028 58.331 58.200 0.172 0.000 1.267 444 S CB -0.568 62.695 63.200 0.105 0.000 1.072 444 S HN 0.935 nan 8.310 nan 0.000 0.490 445 T N 0.310 115.011 114.554 0.245 0.000 2.802 445 T HA -0.142 4.209 4.350 0.000 0.000 0.269 445 T C 1.538 176.345 174.700 0.178 0.000 1.062 445 T CA 1.122 63.360 62.100 0.231 0.000 1.133 445 T CB -0.624 68.417 68.868 0.288 0.000 0.852 445 T HN 0.577 nan 8.240 nan 0.000 0.485 446 L N 0.816 122.124 121.223 0.141 0.000 2.642 446 L HA 0.005 4.345 4.340 0.000 0.000 0.236 446 L C 2.212 179.131 176.870 0.081 0.000 1.169 446 L CA 0.426 55.320 54.840 0.090 0.000 0.851 446 L CB -0.723 41.367 42.059 0.050 0.000 0.968 446 L HN 0.341 nan 8.230 nan 0.000 0.453 447 N N -0.364 118.391 118.700 0.091 0.000 2.322 447 N HA -0.008 4.732 4.740 0.000 0.000 0.186 447 N C 1.116 176.656 175.510 0.050 0.000 1.037 447 N CA 1.168 54.257 53.050 0.066 0.000 0.869 447 N CB -0.104 38.422 38.487 0.065 0.000 1.036 447 N HN 0.299 nan 8.380 nan 0.000 0.439 448 T N -0.007 114.580 114.554 0.055 0.000 2.936 448 T HA 0.382 4.733 4.350 0.000 0.000 0.282 448 T C 0.323 174.973 174.700 -0.083 0.000 1.003 448 T CA -0.760 61.338 62.100 -0.003 0.000 1.005 448 T CB 1.254 70.127 68.868 0.009 0.000 1.097 448 T HN 0.213 nan 8.240 nan 0.000 0.532 449 N N -0.974 117.566 118.700 -0.268 0.000 2.351 449 N HA 0.314 5.055 4.740 0.000 0.000 0.254 449 N C -0.264 174.649 175.510 -0.996 0.000 1.241 449 N CA -0.640 51.928 53.050 -0.803 0.000 0.883 449 N CB 0.240 38.458 38.487 -0.448 0.000 1.202 449 N HN 0.801 nan 8.380 nan 0.000 0.512 450 A N 0.720 123.254 122.820 -0.477 0.000 2.807 450 A HA 0.285 4.605 4.320 0.000 0.000 0.307 450 A C -0.552 177.052 177.584 0.034 0.000 1.532 450 A CA -0.587 51.341 52.037 -0.180 0.000 1.215 450 A CB -0.868 18.151 19.000 0.031 0.000 1.127 450 A HN 0.488 nan 8.150 nan 0.000 0.543 451 Y N 0.454 120.814 120.300 0.101 0.000 2.532 451 Y HA 0.025 4.575 4.550 0.000 0.000 0.283 451 Y C 0.747 176.727 175.900 0.132 0.000 1.181 451 Y CA -0.551 57.591 58.100 0.069 0.000 1.256 451 Y CB 0.102 38.422 38.460 -0.232 0.000 1.112 451 Y HN 0.609 nan 8.280 nan 0.000 0.521 452 D N -0.206 120.320 120.400 0.210 0.000 2.182 452 D HA -0.212 4.429 4.640 0.000 0.000 0.201 452 D C 1.004 177.205 176.300 -0.166 0.000 0.986 452 D CA 1.732 55.695 54.000 -0.062 0.000 0.847 452 D CB -0.336 40.265 40.800 -0.332 0.000 0.942 452 D HN 0.477 nan 8.370 nan 0.000 0.467 453 Y N -1.248 119.037 120.300 -0.025 0.000 2.478 453 Y HA 0.215 4.766 4.550 0.001 0.000 0.261 453 Y C 0.298 175.991 175.900 -0.345 0.000 1.127 453 Y CA -0.423 57.499 58.100 -0.297 0.000 1.288 453 Y CB 0.046 38.146 38.460 -0.600 0.000 1.084 453 Y HN -0.194 nan 8.280 nan 0.000 0.530 454 F N 1.055 121.023 119.950 0.030 0.000 2.445 454 F HA 0.375 4.902 4.527 0.000 0.000 0.359 454 F C 1.208 177.067 175.800 0.099 0.000 1.101 454 F CA -1.132 56.913 58.000 0.075 0.000 1.177 454 F CB 0.515 39.436 39.000 -0.132 0.000 1.110 454 F HN -0.072 nan 8.300 nan 0.000 0.522 455 G N 3.562 112.522 108.800 0.267 0.000 2.225 455 G HA2 -0.008 3.952 3.960 0.000 0.000 0.245 455 G HA3 -0.008 3.952 3.960 0.000 0.000 0.245 455 G C 0.576 175.676 174.900 0.333 0.000 1.249 455 G CA -0.371 44.875 45.100 0.242 0.000 0.919 455 G HN 0.805 nan 8.290 nan 0.000 0.486 456 K N 0.878 121.419 120.400 0.234 0.000 2.367 456 K HA 0.068 4.388 4.320 0.000 0.000 0.194 456 K C 0.738 177.371 176.600 0.054 0.000 1.027 456 K CA 0.314 56.712 56.287 0.186 0.000 1.075 456 K CB 0.467 33.053 32.500 0.143 0.000 0.845 456 K HN 0.467 nan 8.250 nan 0.000 0.529 457 T N 1.406 115.996 114.554 0.061 0.000 2.875 457 T HA 0.226 4.576 4.350 0.000 0.000 0.284 457 T C -0.752 173.915 174.700 -0.055 0.000 0.995 457 T CA -0.514 61.531 62.100 -0.092 0.000 1.060 457 T CB 1.389 70.125 68.868 -0.220 0.000 0.967 457 T HN -0.023 nan 8.240 nan 0.000 0.476 458 L N 4.409 125.522 121.223 -0.184 0.000 2.265 458 L HA 0.422 4.763 4.340 0.000 0.000 0.289 458 L C -1.232 175.564 176.870 -0.123 0.000 1.033 458 L CA -0.641 54.163 54.840 -0.061 0.000 0.814 458 L CB 0.340 42.319 42.059 -0.134 0.000 1.203 458 L HN 0.704 nan 8.230 nan 0.000 0.423 459 Y N 3.719 124.055 120.300 0.058 0.000 2.313 459 Y HA 0.419 4.969 4.550 0.000 0.000 0.332 459 Y C 0.323 176.268 175.900 0.075 0.000 1.071 459 Y CA -0.346 57.782 58.100 0.047 0.000 1.169 459 Y CB 1.720 40.254 38.460 0.123 0.000 1.192 459 Y HN 0.344 nan 8.280 nan 0.000 0.487 460 V N 4.959 124.969 119.914 0.160 0.000 2.686 460 V HA 0.559 4.679 4.120 0.000 0.000 0.306 460 V C -2.106 174.097 176.094 0.183 0.000 1.065 460 V CA -0.875 61.518 62.300 0.155 0.000 0.894 460 V CB 1.613 33.481 31.823 0.074 0.000 1.004 460 V HN 0.688 nan 8.190 nan 0.000 0.424 461 Y N 6.509 126.847 120.300 0.063 0.000 2.487 461 Y HA 0.849 5.400 4.550 0.000 0.000 0.337 461 Y C -0.715 175.207 175.900 0.037 0.000 1.076 461 Y CA -0.900 57.213 58.100 0.021 0.000 1.115 461 Y CB 2.093 40.533 38.460 -0.034 0.000 1.235 461 Y HN 0.918 nan 8.280 nan 0.000 0.468 462 L N 2.566 123.573 121.223 -0.361 0.000 2.436 462 L HA 0.529 4.870 4.340 0.000 0.000 0.268 462 L C -1.634 175.131 176.870 -0.174 0.000 0.974 462 L CA -0.918 53.855 54.840 -0.113 0.000 0.826 462 L CB 1.934 43.975 42.059 -0.030 0.000 1.291 462 L HN 0.579 nan 8.230 nan 0.000 0.406 463 D N 5.156 125.634 120.400 0.129 0.000 2.479 463 D HA 0.422 5.062 4.640 0.000 0.000 0.218 463 D C -2.362 173.988 176.300 0.082 0.000 1.131 463 D CA -1.616 52.476 54.000 0.152 0.000 0.916 463 D CB 0.879 41.809 40.800 0.217 0.000 1.022 463 D HN 0.520 nan 8.370 nan 0.000 0.515 464 P HA 0.383 nan 4.420 nan 0.000 0.274 464 P C -0.997 176.331 177.300 0.047 0.000 1.231 464 P CA -0.477 62.650 63.100 0.044 0.000 0.790 464 P CB 1.697 33.410 31.700 0.021 0.000 0.951 473 S N 1.352 117.116 115.700 0.107 0.000 3.142 473 S HA 0.666 5.136 4.470 0.000 0.000 0.223 473 S C 0.944 175.628 174.600 0.140 0.000 0.939 473 S CA 1.406 59.672 58.200 0.111 0.000 0.826 473 S CB 0.215 63.452 63.200 0.062 0.000 0.823 473 S HN 2.772 nan 8.310 nan 0.000 0.612 474 G N 0.676 109.500 108.800 0.041 0.000 2.907 474 G HA2 -0.020 3.941 3.960 0.000 0.000 0.686 474 G HA3 -0.020 3.941 3.960 0.000 0.000 0.686 474 G C -0.630 174.164 174.900 -0.176 0.000 1.115 474 G CA -0.316 44.612 45.100 -0.286 0.000 0.760 474 G HN 0.583 nan 8.290 nan 0.000 0.620 475 T N 1.205 115.614 114.554 -0.241 0.000 2.823 475 T HA 0.792 5.142 4.350 0.000 0.000 0.279 475 T C 0.634 175.418 174.700 0.140 0.000 0.998 475 T CA 0.214 62.327 62.100 0.020 0.000 0.994 475 T CB 1.989 70.938 68.868 0.134 0.000 0.960 475 T HN 1.621 nan 8.240 nan 0.000 0.448 476 G N 1.172 110.079 108.800 0.178 0.000 2.566 476 G HA2 0.640 4.600 3.960 0.000 0.000 0.311 476 G HA3 0.640 4.600 3.960 0.000 0.000 0.311 476 G C -1.292 173.705 174.900 0.162 0.000 1.322 476 G CA -0.542 44.680 45.100 0.204 0.000 0.969 476 G HN 0.692 nan 8.290 nan 0.000 0.490 477 V N 0.473 120.479 119.914 0.153 0.000 2.789 477 V HA 0.880 5.000 4.120 0.000 0.000 0.311 477 V C 0.021 176.201 176.094 0.143 0.000 1.073 477 V CA -0.844 61.541 62.300 0.141 0.000 0.921 477 V CB 1.691 33.582 31.823 0.112 0.000 1.009 477 V HN 1.244 nan 8.190 nan 0.000 0.426 478 A N 2.716 125.631 122.820 0.157 0.000 2.398 478 A HA 0.952 5.272 4.320 0.000 0.000 0.301 478 A C -0.470 177.215 177.584 0.169 0.000 1.041 478 A CA -0.282 51.846 52.037 0.153 0.000 0.711 478 A CB 1.720 20.800 19.000 0.133 0.000 1.240 478 A HN 1.533 nan 8.150 nan 0.000 0.420 479 A N 1.748 124.673 122.820 0.176 0.000 2.287 479 A HA 0.754 5.074 4.320 0.000 0.000 0.317 479 A C -0.890 176.854 177.584 0.266 0.000 1.220 479 A CA -0.502 51.653 52.037 0.195 0.000 0.835 479 A CB 0.956 20.057 19.000 0.167 0.000 1.180 479 A HN 1.391 nan 8.150 nan 0.000 0.500 480 V N 1.686 121.787 119.914 0.312 0.000 2.932 480 V HA 0.813 4.934 4.120 0.000 0.000 0.307 480 V C 0.496 176.882 176.094 0.486 0.000 1.147 480 V CA 0.193 62.715 62.300 0.369 0.000 0.951 480 V CB 2.380 34.378 31.823 0.292 0.000 1.031 480 V HN 1.348 nan 8.190 nan 0.000 0.426 481 G N 1.720 110.829 108.800 0.516 0.000 3.015 481 G HA2 0.879 4.839 3.960 0.000 0.000 0.281 481 G HA3 0.879 4.839 3.960 0.000 0.000 0.281 481 G C -1.001 174.105 174.900 0.344 0.000 1.386 481 G CA -0.161 45.268 45.100 0.549 0.000 0.959 481 G HN 1.107 nan 8.290 nan 0.000 0.522 482 A N -1.179 121.800 122.820 0.265 0.000 2.311 482 A HA 0.795 5.115 4.320 0.000 0.000 0.334 482 A C -1.606 176.028 177.584 0.084 0.000 1.139 482 A CA -0.655 51.393 52.037 0.017 0.000 0.830 482 A CB 1.316 20.233 19.000 -0.138 0.000 1.234 482 A HN 1.508 nan 8.150 nan 0.000 0.483 483 Y N 1.573 121.707 120.300 -0.276 0.000 2.323 483 Y HA 0.503 5.054 4.550 0.001 0.000 0.322 483 Y C 0.332 175.938 175.900 -0.491 0.000 1.133 483 Y CA -0.396 57.423 58.100 -0.469 0.000 1.093 483 Y CB 0.870 38.883 38.460 -0.745 0.000 1.203 483 Y HN 1.139 nan 8.280 nan 0.000 0.427 484 R N 1.800 121.781 120.500 -0.866 0.000 3.650 484 R HA -0.312 4.028 4.340 0.000 0.000 0.550 484 R C 1.274 177.300 176.300 -0.455 0.000 0.241 484 R CA 1.608 57.336 56.100 -0.620 0.000 1.706 484 R CB -0.964 28.879 30.300 -0.762 0.000 0.943 484 R HN 1.030 nan 8.270 nan 0.000 0.591 485 H N 1.508 120.390 119.070 -0.314 0.000 2.557 485 H HA -0.049 4.507 4.556 0.000 0.000 0.287 485 H C 0.309 175.398 175.328 -0.398 0.000 1.043 485 H CA 1.287 57.146 56.048 -0.314 0.000 1.226 485 H CB 0.049 29.627 29.762 -0.306 0.000 1.361 485 H HN 0.367 nan 8.280 nan 0.000 0.592 486 Q N -0.008 119.411 119.800 -0.635 0.000 2.239 486 Q HA 0.510 4.851 4.340 0.000 0.000 0.193 486 Q C -0.954 174.757 176.000 -0.482 0.000 1.004 486 Q CA -0.730 54.835 55.803 -0.397 0.000 1.040 486 Q CB 1.148 29.710 28.738 -0.293 0.000 1.149 486 Q HN 0.133 nan 8.270 nan 0.000 0.535 487 F N -0.024 119.935 119.950 0.016 0.000 2.593 487 F HA 0.635 5.162 4.527 0.000 0.000 0.320 487 F C -0.728 175.089 175.800 0.028 0.000 1.060 487 F CA -0.905 57.121 58.000 0.042 0.000 0.940 487 F CB 1.672 40.716 39.000 0.073 0.000 1.268 487 F HN 0.240 nan 8.300 nan 0.000 0.475 488 L N 2.838 124.163 121.223 0.170 0.000 2.505 488 L HA 0.577 4.917 4.340 0.000 0.000 0.266 488 L C -1.432 175.362 176.870 -0.127 0.000 0.954 488 L CA -0.429 54.394 54.840 -0.028 0.000 0.852 488 L CB 1.727 43.644 42.059 -0.236 0.000 1.282 488 L HN 0.522 nan 8.230 nan 0.000 0.403 489 I N 5.199 125.766 120.570 -0.004 0.000 2.308 489 I HA 0.094 4.264 4.170 0.000 0.000 0.293 489 I C -0.269 175.861 176.117 0.022 0.000 1.078 489 I CA -0.006 61.342 61.300 0.080 0.000 1.292 489 I CB 0.624 38.761 38.000 0.229 0.000 1.423 489 I HN 0.677 nan 8.210 nan 0.000 0.493 490 Y N 4.643 125.014 120.300 0.118 0.000 2.510 490 Y HA 0.339 4.889 4.550 0.000 0.000 0.273 490 Y C 1.399 177.350 175.900 0.085 0.000 1.119 490 Y CA -0.098 58.038 58.100 0.060 0.000 1.286 490 Y CB 0.525 38.948 38.460 -0.062 0.000 1.061 490 Y HN 0.600 nan 8.280 nan 0.000 0.542 491 G N -0.436 108.501 108.800 0.227 0.000 2.556 491 G HA2 0.547 4.508 3.960 0.000 0.000 0.294 491 G HA3 0.547 4.508 3.960 0.000 0.000 0.294 491 G C -2.219 172.766 174.900 0.142 0.000 1.516 491 G CA -0.902 44.290 45.100 0.153 0.000 0.824 491 G HN -0.034 nan 8.290 nan 0.000 0.535 492 L N 0.447 121.738 121.223 0.114 0.000 2.526 492 L HA 0.637 4.978 4.340 0.000 0.000 0.263 492 L C -1.023 175.915 176.870 0.114 0.000 0.943 492 L CA -0.989 53.925 54.840 0.122 0.000 0.859 492 L CB 2.534 44.673 42.059 0.134 0.000 1.313 492 L HN 0.354 nan 8.230 nan 0.000 0.406 493 E N 1.557 121.837 120.200 0.134 0.000 2.222 493 E HA 0.366 4.716 4.350 0.000 0.000 0.267 493 E C -1.447 175.280 176.600 0.211 0.000 0.884 493 E CA -0.504 55.989 56.400 0.156 0.000 0.764 493 E CB 2.919 32.711 29.700 0.153 0.000 1.169 493 E HN 0.564 nan 8.360 nan 0.000 0.413 494 H N 3.010 122.114 119.070 0.056 0.000 2.887 494 H HA 0.289 4.845 4.556 0.000 0.000 0.300 494 H C -1.432 173.851 175.328 -0.075 0.000 1.038 494 H CA -0.589 55.453 56.048 -0.010 0.000 1.352 494 H CB 0.516 30.295 29.762 0.028 0.000 1.473 494 H HN 0.347 nan 8.280 nan 0.000 0.503 495 F N 6.049 125.760 119.950 -0.398 0.000 2.444 495 F HA 0.400 4.927 4.527 0.000 0.000 0.342 495 F C -1.799 173.667 175.800 -0.558 0.000 1.121 495 F CA -0.822 56.982 58.000 -0.326 0.000 0.997 495 F CB 0.518 39.453 39.000 -0.109 0.000 1.130 495 F HN 0.298 nan 8.300 nan 0.000 0.454 496 F N 6.645 126.077 119.950 -0.863 0.000 2.444 496 F HA 0.412 4.939 4.527 0.000 0.000 0.342 496 F C -0.186 175.041 175.800 -0.954 0.000 1.121 496 F CA -0.900 56.665 58.000 -0.726 0.000 0.997 496 F CB 1.348 40.114 39.000 -0.390 0.000 1.130 496 F HN 0.260 nan 8.300 nan 0.000 0.454 497 L N 4.889 125.811 121.223 -0.501 0.000 2.584 497 L HA 0.077 4.417 4.340 0.000 0.000 0.272 497 L C 1.102 177.893 176.870 -0.132 0.000 1.195 497 L CA 0.436 55.112 54.840 -0.273 0.000 0.920 497 L CB 0.583 42.595 42.059 -0.078 0.000 1.173 497 L HN 0.783 nan 8.230 nan 0.000 0.489 498 R N 1.454 121.901 120.500 -0.087 0.000 2.033 498 R HA 0.014 4.355 4.340 0.000 0.000 0.219 498 R C -0.303 175.991 176.300 -0.011 0.000 1.223 498 R CA 0.646 56.724 56.100 -0.037 0.000 0.971 498 R CB -0.015 30.277 30.300 -0.012 0.000 0.855 498 R HN 0.688 nan 8.270 nan 0.000 0.452 499 D N 1.361 121.769 120.400 0.012 0.000 2.313 499 D HA 0.108 4.748 4.640 0.000 0.000 0.239 499 D C 0.738 177.053 176.300 0.025 0.000 1.142 499 D CA -0.209 53.801 54.000 0.017 0.000 0.847 499 D CB 0.779 41.591 40.800 0.021 0.000 1.082 499 D HN 0.088 nan 8.370 nan 0.000 0.480 500 L N 1.259 122.492 121.223 0.017 0.000 2.141 500 L HA -0.120 4.220 4.340 0.000 0.000 0.209 500 L C 2.276 179.160 176.870 0.022 0.000 1.094 500 L CA 0.772 55.624 54.840 0.021 0.000 0.763 500 L CB -0.543 41.524 42.059 0.013 0.000 0.908 500 L HN 0.394 nan 8.230 nan 0.000 0.437 501 S N -0.191 115.520 115.700 0.018 0.000 2.419 501 S HA -0.155 4.316 4.470 0.000 0.000 0.233 501 S C 1.026 175.638 174.600 0.019 0.000 1.016 501 S CA 0.541 58.751 58.200 0.016 0.000 0.974 501 S CB -0.289 62.918 63.200 0.012 0.000 0.786 501 S HN 0.474 nan 8.310 nan 0.000 0.492 502 E N 1.925 122.141 120.200 0.027 0.000 2.257 502 E HA 0.247 4.597 4.350 0.000 0.000 0.278 502 E C -0.223 176.400 176.600 0.039 0.000 1.049 502 E CA 0.079 56.498 56.400 0.033 0.000 0.876 502 E CB 0.708 30.433 29.700 0.043 0.000 1.035 502 E HN 0.127 nan 8.360 nan 0.000 0.419 503 S N 3.731 119.448 115.700 0.029 0.000 2.673 503 S HA -0.046 4.425 4.470 0.000 0.000 0.308 503 S C 0.759 175.384 174.600 0.043 0.000 1.246 503 S CA 0.457 58.674 58.200 0.028 0.000 1.077 503 S CB 0.074 63.284 63.200 0.015 0.000 0.814 503 S HN 0.614 nan 8.310 nan 0.000 0.503 504 S N 4.934 120.665 115.700 0.052 0.000 2.336 504 S HA -0.079 4.391 4.470 0.000 0.000 0.216 504 S C 1.639 176.274 174.600 0.059 0.000 1.032 504 S CA 0.986 59.236 58.200 0.082 0.000 0.973 504 S CB -0.523 62.726 63.200 0.082 0.000 0.888 504 S HN 0.894 nan 8.310 nan 0.000 0.455 505 E N 0.934 121.154 120.200 0.034 0.000 2.236 505 E HA -0.195 4.155 4.350 0.000 0.000 0.205 505 E C 1.948 178.544 176.600 -0.007 0.000 1.028 505 E CA 1.482 57.889 56.400 0.012 0.000 0.827 505 E CB -0.564 29.138 29.700 0.004 0.000 0.735 505 E HN 0.320 nan 8.360 nan 0.000 0.470 506 V N 1.112 121.022 119.914 -0.007 0.000 2.256 506 V HA -0.193 3.927 4.120 0.000 0.000 0.240 506 V C 2.374 178.435 176.094 -0.055 0.000 1.036 506 V CA 1.716 64.001 62.300 -0.026 0.000 1.008 506 V CB -0.871 30.942 31.823 -0.017 0.000 0.648 506 V HN 0.346 nan 8.190 nan 0.000 0.453 507 A N 0.055 122.850 122.820 -0.042 0.000 1.908 507 A HA -0.207 4.113 4.320 0.000 0.000 0.218 507 A C 2.203 179.594 177.584 -0.322 0.000 1.181 507 A CA 2.104 54.073 52.037 -0.114 0.000 0.627 507 A CB -0.682 18.342 19.000 0.040 0.000 0.818 507 A HN 0.501 nan 8.150 nan 0.000 0.445 508 I N -0.371 120.074 120.570 -0.209 0.000 2.118 508 I HA -0.359 3.811 4.170 0.000 0.000 0.241 508 I C 3.026 179.028 176.117 -0.192 0.000 1.070 508 I CA 1.413 62.570 61.300 -0.238 0.000 1.327 508 I CB -0.491 37.498 38.000 -0.018 0.000 1.034 508 I HN 0.396 nan 8.210 nan 0.000 0.405 509 A N 0.328 123.084 122.820 -0.106 0.000 1.877 509 A HA -0.193 4.128 4.320 0.000 0.000 0.216 509 A C 2.183 179.722 177.584 -0.074 0.000 1.186 509 A CA 1.473 53.472 52.037 -0.063 0.000 0.620 509 A CB -0.531 18.445 19.000 -0.039 0.000 0.822 509 A HN 0.410 nan 8.150 nan 0.000 0.443 510 E N -0.448 119.689 120.200 -0.105 0.000 2.209 510 E HA -0.207 4.143 4.350 0.000 0.000 0.196 510 E C 2.105 178.625 176.600 -0.133 0.000 0.993 510 E CA 1.177 57.511 56.400 -0.111 0.000 0.819 510 E CB -0.802 28.820 29.700 -0.130 0.000 0.745 510 E HN 0.727 nan 8.360 nan 0.000 0.477 511 C N 0.955 120.117 119.300 -0.229 0.000 2.462 511 C HA 0.062 4.522 4.460 0.000 0.000 0.278 511 C C 2.967 177.927 174.990 -0.049 0.000 1.253 511 C CA 1.244 60.129 59.018 -0.223 0.000 1.713 511 C CB -0.893 26.537 27.740 -0.515 0.000 2.049 511 C HN 0.448 nan 8.230 nan 0.000 0.477 512 A N 0.793 123.584 122.820 -0.049 0.000 1.902 512 A HA 0.125 4.445 4.320 0.000 0.000 0.217 512 A C 2.540 180.150 177.584 0.043 0.000 1.181 512 A CA 2.425 54.473 52.037 0.020 0.000 0.623 512 A CB -1.315 17.698 19.000 0.021 0.000 0.818 512 A HN 0.970 nan 8.150 nan 0.000 0.443 513 A N -0.943 121.896 122.820 0.032 0.000 1.873 513 A HA -0.277 4.043 4.320 0.000 0.000 0.218 513 A C 2.103 179.727 177.584 0.066 0.000 1.193 513 A CA 1.947 54.009 52.037 0.040 0.000 0.629 513 A CB -1.270 17.745 19.000 0.026 0.000 0.826 513 A HN 0.787 nan 8.150 nan 0.000 0.447 514 H N -0.737 118.297 119.070 -0.060 0.000 2.267 514 H HA -0.260 4.297 4.556 0.000 0.000 0.291 514 H C 2.177 177.515 175.328 0.018 0.000 1.094 514 H CA 2.403 58.392 56.048 -0.098 0.000 1.227 514 H CB -0.237 29.391 29.762 -0.223 0.000 1.351 514 H HN 0.567 nan 8.280 nan 0.000 0.483 515 M N 0.699 120.333 119.600 0.056 0.000 2.180 515 M HA -0.227 4.253 4.480 0.000 0.000 0.260 515 M C 2.406 178.736 176.300 0.049 0.000 1.071 515 M CA 2.256 57.621 55.300 0.109 0.000 1.096 515 M CB -0.451 32.231 32.600 0.136 0.000 1.276 515 M HN 0.357 nan 8.290 nan 0.000 0.426 516 I N 0.749 121.341 120.570 0.036 0.000 2.147 516 I HA -0.416 3.754 4.170 0.000 0.000 0.245 516 I C 2.419 178.523 176.117 -0.022 0.000 1.059 516 I CA 2.191 63.492 61.300 0.002 0.000 1.320 516 I CB -0.791 37.204 38.000 -0.008 0.000 1.021 516 I HN 0.509 nan 8.210 nan 0.000 0.415 517 I N 0.331 120.891 120.570 -0.017 0.000 2.099 517 I HA -0.289 3.881 4.170 0.000 0.000 0.239 517 I C 2.655 178.751 176.117 -0.035 0.000 1.066 517 I CA 1.749 63.032 61.300 -0.029 0.000 1.324 517 I CB -0.601 37.392 38.000 -0.011 0.000 1.037 517 I HN 0.181 nan 8.210 nan 0.000 0.401 518 S N 0.715 116.399 115.700 -0.026 0.000 2.387 518 S HA -0.155 4.315 4.470 0.000 0.000 0.230 518 S C 2.104 176.694 174.600 -0.018 0.000 1.035 518 S CA 1.452 59.646 58.200 -0.010 0.000 1.014 518 S CB -0.683 62.547 63.200 0.050 0.000 0.836 518 S HN 0.265 nan 8.310 nan 0.000 0.466 519 V N 2.075 121.990 119.914 0.002 0.000 2.295 519 V HA -0.161 3.960 4.120 0.000 0.000 0.246 519 V C 2.229 178.318 176.094 -0.009 0.000 1.049 519 V CA 1.608 63.929 62.300 0.035 0.000 1.024 519 V CB -0.824 31.005 31.823 0.010 0.000 0.648 519 V HN 0.400 nan 8.190 nan 0.000 0.447 520 L N 0.422 121.594 121.223 -0.086 0.000 2.093 520 L HA -0.126 4.214 4.340 0.000 0.000 0.208 520 L C 2.531 179.307 176.870 -0.156 0.000 1.085 520 L CA 1.673 56.425 54.840 -0.147 0.000 0.755 520 L CB -0.705 41.271 42.059 -0.137 0.000 0.904 520 L HN 0.343 nan 8.230 nan 0.000 0.435 521 S N -0.142 115.487 115.700 -0.119 0.000 2.469 521 S HA -0.096 4.374 4.470 0.000 0.000 0.238 521 S C 1.740 176.234 174.600 -0.177 0.000 0.998 521 S CA 1.033 59.162 58.200 -0.119 0.000 0.957 521 S CB -0.248 62.906 63.200 -0.076 0.000 0.764 521 S HN 0.326 nan 8.310 nan 0.000 0.514 522 L N 0.007 121.069 121.223 -0.269 0.000 2.616 522 L HA 0.271 4.611 4.340 0.000 0.000 0.229 522 L C -0.374 175.973 176.870 -0.873 0.000 1.110 522 L CA 0.357 54.895 54.840 -0.503 0.000 0.884 522 L CB 0.195 41.946 42.059 -0.513 0.000 1.115 522 L HN 0.278 nan 8.230 nan 0.000 0.481 523 H N -1.423 117.433 119.070 -0.356 0.000 2.699 523 H HA 0.173 4.729 4.556 0.000 0.000 0.256 523 H C -1.991 172.871 175.328 -0.777 0.000 1.376 523 H CA -1.249 54.394 56.048 -0.675 0.000 1.549 523 H CB 0.565 29.698 29.762 -1.049 0.000 1.686 523 H HN -0.167 nan 8.280 nan 0.000 0.550 524 P HA -0.158 nan 4.420 nan 0.000 0.239 524 P C 0.469 177.627 177.300 -0.236 0.000 1.184 524 P CA 0.794 63.741 63.100 -0.255 0.000 0.760 524 P CB -0.065 31.571 31.700 -0.107 0.000 0.884 525 Y N -1.752 118.337 120.300 -0.351 0.000 2.517 525 Y HA 0.295 4.845 4.550 0.000 0.000 0.281 525 Y C 1.131 176.924 175.900 -0.179 0.000 1.125 525 Y CA -0.782 57.145 58.100 -0.288 0.000 1.283 525 Y CB -1.276 36.902 38.460 -0.471 0.000 1.042 525 Y HN -0.280 nan 8.280 nan 0.000 0.547 526 L N 3.167 124.075 121.223 -0.524 0.000 2.426 526 L HA 0.119 4.460 4.340 0.000 0.000 0.271 526 L C 0.293 177.032 176.870 -0.218 0.000 1.169 526 L CA 0.536 55.159 54.840 -0.360 0.000 0.836 526 L CB 0.678 42.430 42.059 -0.510 0.000 1.112 526 L HN 0.463 nan 8.230 nan 0.000 0.465 527 D N 0.279 120.587 120.400 -0.154 0.000 2.489 527 D HA 0.029 4.669 4.640 0.000 0.000 0.343 527 D C 0.053 176.278 176.300 -0.124 0.000 1.295 527 D CA -0.224 53.704 54.000 -0.119 0.000 0.908 527 D CB 0.395 41.152 40.800 -0.073 0.000 1.382 527 D HN 0.469 nan 8.370 nan 0.000 0.468 528 E N 0.322 120.428 120.200 -0.155 0.000 2.312 528 E HA 0.642 4.993 4.350 0.000 0.000 0.267 528 E C -1.448 174.989 176.600 -0.272 0.000 0.894 528 E CA -0.860 55.422 56.400 -0.198 0.000 0.773 528 E CB 2.504 32.088 29.700 -0.193 0.000 1.241 528 E HN -0.015 nan 8.360 nan 0.000 0.432 529 L N 3.823 124.854 121.223 -0.320 0.000 2.388 529 L HA 0.464 4.804 4.340 0.000 0.000 0.267 529 L C -0.871 175.686 176.870 -0.522 0.000 0.995 529 L CA -0.380 54.239 54.840 -0.369 0.000 0.864 529 L CB 0.876 42.755 42.059 -0.301 0.000 1.216 529 L HN 0.424 nan 8.230 nan 0.000 0.430 530 R N 5.276 125.383 120.500 -0.655 0.000 2.233 530 R HA 0.535 4.875 4.340 0.000 0.000 0.334 530 R C -0.732 175.246 176.300 -0.536 0.000 1.037 530 R CA -0.352 55.215 56.100 -0.888 0.000 0.920 530 R CB 1.118 30.578 30.300 -1.400 0.000 1.137 530 R HN 0.483 nan 8.270 nan 0.000 0.492 531 I N 1.733 122.028 120.570 -0.459 0.000 2.437 531 I HA 0.514 4.684 4.170 0.000 0.000 0.298 531 I C 0.060 176.291 176.117 0.190 0.000 0.984 531 I CA -0.777 60.417 61.300 -0.177 0.000 1.214 531 I CB 1.935 39.706 38.000 -0.381 0.000 1.365 531 I HN 0.538 nan 8.210 nan 0.000 0.469 532 A N 5.739 128.685 122.820 0.211 0.000 2.374 532 A HA 0.741 5.061 4.320 0.000 0.000 0.305 532 A C -1.103 176.404 177.584 -0.129 0.000 1.053 532 A CA -0.470 51.672 52.037 0.175 0.000 0.726 532 A CB 1.614 20.651 19.000 0.062 0.000 1.229 532 A HN 0.402 nan 8.150 nan 0.000 0.431 533 V N 2.217 122.121 119.914 -0.017 0.000 2.417 533 V HA 0.310 4.430 4.120 0.000 0.000 0.291 533 V C 0.361 176.397 176.094 -0.096 0.000 1.024 533 V CA -0.566 61.669 62.300 -0.109 0.000 0.861 533 V CB 1.602 33.439 31.823 0.024 0.000 0.985 533 V HN 0.972 nan 8.190 nan 0.000 0.436 534 E N 3.210 123.283 120.200 -0.211 0.000 2.220 534 E HA 0.226 4.576 4.350 0.000 0.000 0.272 534 E C 0.955 177.539 176.600 -0.027 0.000 1.099 534 E CA 0.157 56.535 56.400 -0.037 0.000 0.907 534 E CB 0.843 30.560 29.700 0.029 0.000 1.022 534 E HN 0.895 nan 8.360 nan 0.000 0.428 535 G N 4.441 113.196 108.800 -0.075 0.000 3.233 535 G HA2 -0.063 3.897 3.960 0.000 0.000 0.234 535 G HA3 -0.063 3.897 3.960 0.000 0.000 0.234 535 G C 0.811 175.504 174.900 -0.345 0.000 1.137 535 G CA -0.184 44.742 45.100 -0.289 0.000 0.763 535 G HN 0.564 nan 8.290 nan 0.000 0.549 536 N N 0.439 119.030 118.700 -0.182 0.000 2.244 536 N HA -0.129 4.611 4.740 0.000 0.000 0.183 536 N C 2.138 177.582 175.510 -0.111 0.000 1.016 536 N CA 1.404 54.367 53.050 -0.146 0.000 0.866 536 N CB 0.030 38.481 38.487 -0.061 0.000 0.980 536 N HN 0.283 nan 8.380 nan 0.000 0.430 537 T N 0.449 114.955 114.554 -0.080 0.000 2.698 537 T HA -0.086 4.265 4.350 0.000 0.000 0.260 537 T C 0.442 175.106 174.700 -0.061 0.000 1.044 537 T CA 0.978 63.047 62.100 -0.051 0.000 1.149 537 T CB -0.016 68.839 68.868 -0.021 0.000 0.864 537 T HN 0.069 nan 8.240 nan 0.000 0.419 538 N N 0.415 119.071 118.700 -0.072 0.000 2.533 538 N HA 0.209 4.949 4.740 0.000 0.000 0.289 538 N C 0.873 176.336 175.510 -0.078 0.000 1.103 538 N CA -0.568 52.447 53.050 -0.059 0.000 0.877 538 N CB 1.680 40.153 38.487 -0.023 0.000 1.419 538 N HN 0.283 nan 8.380 nan 0.000 0.517 539 Q N 3.041 122.786 119.800 -0.092 0.000 2.045 539 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 539 Q C 1.236 177.309 176.000 0.122 0.000 0.991 539 Q CA 2.091 57.870 55.803 -0.039 0.000 0.851 539 Q CB -0.868 27.919 28.738 0.081 0.000 0.911 539 Q HN 0.551 nan 8.270 nan 0.000 0.418 540 A N 2.020 124.884 122.820 0.074 0.000 1.845 540 A HA 0.002 4.323 4.320 0.000 0.000 0.215 540 A C 2.544 180.153 177.584 0.042 0.000 1.195 540 A CA 2.579 54.654 52.037 0.063 0.000 0.616 540 A CB -1.160 17.861 19.000 0.035 0.000 0.832 540 A HN 0.590 nan 8.150 nan 0.000 0.443 541 A N -0.433 122.401 122.820 0.023 0.000 1.972 541 A HA 0.183 4.503 4.320 0.000 0.000 0.219 541 A C 2.422 180.013 177.584 0.011 0.000 1.169 541 A CA 1.984 54.028 52.037 0.011 0.000 0.635 541 A CB -0.885 18.120 19.000 0.008 0.000 0.810 541 A HN 1.094 nan 8.150 nan 0.000 0.446 542 A N -0.720 122.117 122.820 0.028 0.000 1.969 542 A HA 0.046 4.367 4.320 0.000 0.000 0.218 542 A C 2.207 179.820 177.584 0.048 0.000 1.169 542 A CA 1.670 53.733 52.037 0.043 0.000 0.635 542 A CB -0.680 18.357 19.000 0.061 0.000 0.810 542 A HN 0.336 nan 8.150 nan 0.000 0.445 543 V N -0.021 119.935 119.914 0.071 0.000 2.323 543 V HA -0.223 3.897 4.120 0.000 0.000 0.244 543 V C 2.644 178.693 176.094 -0.075 0.000 1.041 543 V CA 2.045 64.341 62.300 -0.007 0.000 1.025 543 V CB -0.719 31.111 31.823 0.013 0.000 0.656 543 V HN 0.538 nan 8.190 nan 0.000 0.451 544 R N -0.228 120.247 120.500 -0.041 0.000 2.080 544 R HA -0.162 4.178 4.340 0.000 0.000 0.236 544 R C 2.276 178.530 176.300 -0.076 0.000 1.137 544 R CA 1.984 58.053 56.100 -0.052 0.000 0.943 544 R CB -0.653 29.632 30.300 -0.026 0.000 0.846 544 R HN 0.389 nan 8.270 nan 0.000 0.431 545 I N 0.939 121.473 120.570 -0.061 0.000 2.236 545 I HA -0.364 3.806 4.170 0.000 0.000 0.249 545 I C 2.642 178.684 176.117 -0.125 0.000 1.102 545 I CA 1.491 62.752 61.300 -0.065 0.000 1.365 545 I CB -0.376 37.601 38.000 -0.037 0.000 1.051 545 I HN 0.279 nan 8.210 nan 0.000 0.420 546 A N -0.493 122.190 122.820 -0.228 0.000 1.845 546 A HA -0.284 4.036 4.320 0.000 0.000 0.215 546 A C 2.512 179.762 177.584 -0.556 0.000 1.195 546 A CA 1.911 53.616 52.037 -0.553 0.000 0.616 546 A CB -1.424 17.136 19.000 -0.733 0.000 0.832 546 A HN 0.564 nan 8.150 nan 0.000 0.443 547 C N -0.977 118.109 119.300 -0.357 0.000 2.386 547 C HA -0.152 4.308 4.460 0.000 0.000 0.279 547 C C 2.637 177.570 174.990 -0.094 0.000 1.208 547 C CA 1.391 60.292 59.018 -0.194 0.000 1.747 547 C CB -1.676 25.990 27.740 -0.123 0.000 2.046 547 C HN 0.625 nan 8.230 nan 0.000 0.453 548 L N 0.376 121.554 121.223 -0.076 0.000 2.054 548 L HA -0.266 4.074 4.340 0.000 0.000 0.220 548 L C 2.309 179.174 176.870 -0.008 0.000 1.081 548 L CA 2.068 56.886 54.840 -0.037 0.000 0.780 548 L CB -0.496 41.540 42.059 -0.039 0.000 0.893 548 L HN 0.450 nan 8.230 nan 0.000 0.438 549 I N -1.206 119.368 120.570 0.006 0.000 2.113 549 I HA -0.348 3.822 4.170 0.000 0.000 0.238 549 I C 2.775 178.971 176.117 0.132 0.000 1.070 549 I CA 1.496 62.846 61.300 0.083 0.000 1.332 549 I CB -0.503 37.597 38.000 0.167 0.000 1.044 549 I HN 0.323 nan 8.210 nan 0.000 0.402 550 R N 1.118 121.738 120.500 0.200 0.000 2.096 550 R HA -0.289 4.051 4.340 0.000 0.000 0.240 550 R C 2.297 178.658 176.300 0.102 0.000 1.139 550 R CA 2.200 58.436 56.100 0.227 0.000 0.952 550 R CB -0.405 30.070 30.300 0.292 0.000 0.854 550 R HN 0.373 nan 8.270 nan 0.000 0.436 551 Q N -0.143 119.691 119.800 0.058 0.000 2.096 551 Q HA -0.215 4.125 4.340 0.000 0.000 0.208 551 Q C 2.207 178.221 176.000 0.022 0.000 0.993 551 Q CA 2.632 58.453 55.803 0.028 0.000 0.862 551 Q CB -0.196 28.547 28.738 0.009 0.000 0.915 551 Q HN 0.340 nan 8.270 nan 0.000 0.416 552 S N -1.310 114.404 115.700 0.023 0.000 2.383 552 S HA -0.092 4.379 4.470 0.000 0.000 0.227 552 S C 1.814 176.423 174.600 0.015 0.000 1.026 552 S CA 1.049 59.256 58.200 0.012 0.000 0.981 552 S CB -0.079 63.124 63.200 0.005 0.000 0.818 552 S HN 0.278 nan 8.310 nan 0.000 0.472 553 V N 1.743 121.675 119.914 0.029 0.000 2.307 553 V HA -0.130 3.991 4.120 0.000 0.000 0.245 553 V C 2.440 178.536 176.094 0.003 0.000 1.045 553 V CA 1.814 64.123 62.300 0.015 0.000 1.024 553 V CB -0.731 31.103 31.823 0.018 0.000 0.651 553 V HN 0.538 nan 8.190 nan 0.000 0.449 554 Q N -0.562 119.245 119.800 0.012 0.000 2.369 554 Q HA -0.076 4.265 4.340 0.000 0.000 0.206 554 Q C 2.316 178.316 176.000 0.000 0.000 0.963 554 Q CA 1.132 56.937 55.803 0.004 0.000 0.894 554 Q CB -0.111 28.635 28.738 0.014 0.000 0.965 554 Q HN 0.490 nan 8.270 nan 0.000 0.475 555 S N -0.289 115.412 115.700 0.002 0.000 2.489 555 S HA 0.001 4.471 4.470 0.000 0.000 0.228 555 S C 1.694 176.291 174.600 -0.006 0.000 0.995 555 S CA 0.540 58.739 58.200 -0.002 0.000 0.934 555 S CB 0.166 63.364 63.200 -0.003 0.000 0.771 555 S HN 0.206 nan 8.310 nan 0.000 0.522 556 S N -0.324 115.371 115.700 -0.007 0.000 2.505 556 S HA 0.262 4.732 4.470 0.000 0.000 0.216 556 S C 0.334 174.925 174.600 -0.016 0.000 1.018 556 S CA -0.016 58.178 58.200 -0.010 0.000 0.911 556 S CB 0.792 63.988 63.200 -0.006 0.000 0.818 556 S HN 0.439 nan 8.310 nan 0.000 0.497 557 T N 0.715 115.257 114.554 -0.020 0.000 3.230 557 T HA 0.326 4.677 4.350 0.000 0.000 0.390 557 T C -2.416 172.265 174.700 -0.032 0.000 1.761 557 T CA -0.603 61.480 62.100 -0.029 0.000 1.129 557 T CB 0.665 69.510 68.868 -0.039 0.000 1.583 557 T HN 0.022 nan 8.240 nan 0.000 0.480 558 L N 6.054 127.257 121.223 -0.035 0.000 2.265 558 L HA 0.876 5.216 4.340 0.000 0.000 0.288 558 L C -0.790 176.051 176.870 -0.047 0.000 1.058 558 L CA -0.043 54.777 54.840 -0.034 0.000 0.809 558 L CB 0.209 42.251 42.059 -0.028 0.000 1.179 558 L HN 0.718 nan 8.230 nan 0.000 0.429 559 I N 3.724 124.263 120.570 -0.052 0.000 2.897 559 I HA 0.279 4.450 4.170 0.000 0.000 0.299 559 I C -0.936 175.136 176.117 -0.075 0.000 1.527 559 I CA -0.907 60.350 61.300 -0.071 0.000 0.979 559 I CB 2.239 40.184 38.000 -0.092 0.000 1.360 559 I HN 0.553 nan 8.210 nan 0.000 0.495 560 R N 3.432 123.877 120.500 -0.091 0.000 2.298 560 R HA 0.586 4.926 4.340 0.000 0.000 0.310 560 R C -1.505 174.710 176.300 -0.142 0.000 1.068 560 R CA -0.254 55.788 56.100 -0.097 0.000 0.957 560 R CB 0.910 31.154 30.300 -0.093 0.000 1.003 560 R HN 0.357 nan 8.270 nan 0.000 0.454 561 V N 6.353 126.186 119.914 -0.136 0.000 2.555 561 V HA 0.493 4.613 4.120 0.000 0.000 0.302 561 V C -0.337 175.623 176.094 -0.224 0.000 1.038 561 V CA -0.866 61.304 62.300 -0.218 0.000 0.887 561 V CB 1.901 33.627 31.823 -0.162 0.000 0.991 561 V HN 0.662 nan 8.190 nan 0.000 0.434 562 L N 4.560 125.552 121.223 -0.385 0.000 2.491 562 L HA 0.563 4.904 4.340 0.000 0.000 0.267 562 L C -1.203 175.507 176.870 -0.267 0.000 0.971 562 L CA -0.039 54.657 54.840 -0.240 0.000 0.857 562 L CB 1.827 43.736 42.059 -0.250 0.000 1.226 562 L HN 0.476 nan 8.230 nan 0.000 0.408 563 F N 1.375 121.478 119.950 0.255 0.000 2.397 563 F HA 0.285 4.812 4.527 0.001 0.000 0.331 563 F C 0.158 176.382 175.800 0.708 0.000 1.090 563 F CA -0.444 57.790 58.000 0.391 0.000 1.065 563 F CB 0.915 40.064 39.000 0.247 0.000 1.184 563 F HN 0.297 nan 8.300 nan 0.000 0.499 564 Y N 2.841 123.602 120.300 0.769 0.000 2.650 564 Y HA 0.108 4.659 4.550 0.000 0.000 0.342 564 Y C -0.258 175.836 175.900 0.324 0.000 1.110 564 Y CA -0.177 58.198 58.100 0.459 0.000 1.438 564 Y CB -0.474 38.199 38.460 0.354 0.000 1.181 564 Y HN 0.451 nan 8.280 nan 0.000 0.526 565 H N 3.180 122.218 119.070 -0.053 0.000 2.487 565 H HA 0.438 4.994 4.556 0.000 0.000 0.333 565 H C -0.380 174.885 175.328 -0.105 0.000 1.114 565 H CA -0.369 55.654 56.048 -0.042 0.000 1.310 565 H CB 1.405 31.136 29.762 -0.052 0.000 1.462 565 H HN 0.562 nan 8.280 nan 0.000 0.516 566 T N 5.618 120.167 114.554 -0.008 0.000 2.886 566 T HA 0.284 4.635 4.350 0.000 0.000 0.292 566 T C -2.690 171.981 174.700 -0.049 0.000 1.012 566 T CA -1.630 60.494 62.100 0.041 0.000 0.982 566 T CB 1.809 70.824 68.868 0.245 0.000 1.018 566 T HN 0.384 nan 8.240 nan 0.000 0.451 567 P HA 0.098 nan 4.420 nan 0.000 0.266 567 P C -0.024 177.290 177.300 0.023 0.000 1.195 567 P CA 0.174 63.286 63.100 0.021 0.000 0.768 567 P CB 0.855 32.590 31.700 0.059 0.000 0.838 568 D N 1.547 121.944 120.400 -0.007 0.000 2.468 568 D HA -0.035 4.605 4.640 0.000 0.000 0.243 568 D C 0.933 177.263 176.300 0.049 0.000 0.994 568 D CA 0.501 54.515 54.000 0.024 0.000 0.932 568 D CB -0.014 40.767 40.800 -0.032 0.000 1.078 568 D HN 0.420 nan 8.370 nan 0.000 0.473 569 Q N -0.650 119.149 119.800 -0.001 0.000 1.972 569 Q HA 0.158 4.498 4.340 0.000 0.000 0.196 569 Q C -1.522 174.439 176.000 -0.066 0.000 0.756 569 Q CA -0.159 55.634 55.803 -0.017 0.000 0.932 569 Q CB -0.436 28.304 28.738 0.003 0.000 1.313 569 Q HN 0.312 nan 8.270 nan 0.000 0.366 570 N N -1.522 117.118 118.700 -0.099 0.000 3.340 570 N HA 0.107 4.847 4.740 0.000 0.000 0.234 570 N C 0.235 175.663 175.510 -0.137 0.000 1.196 570 N CA -0.372 52.580 53.050 -0.163 0.000 0.958 570 N CB 0.707 39.150 38.487 -0.074 0.000 1.608 570 N HN 0.049 nan 8.380 nan 0.000 0.515 571 H N 0.788 119.863 119.070 0.007 0.000 2.426 571 H HA -0.075 4.481 4.556 0.000 0.000 0.298 571 H C 0.688 176.017 175.328 0.002 0.000 1.107 571 H CA 0.970 57.022 56.048 0.005 0.000 1.298 571 H CB -0.091 29.673 29.762 0.003 0.000 1.377 571 H HN 0.408 nan 8.280 nan 0.000 0.519 572 I N 3.642 124.269 120.570 0.095 0.000 2.581 572 I HA -0.083 4.087 4.170 0.000 0.000 0.285 572 I C 0.440 176.574 176.117 0.028 0.000 1.129 572 I CA -0.376 60.958 61.300 0.056 0.000 1.397 572 I CB 0.165 38.187 38.000 0.038 0.000 1.399 572 I HN 0.028 nan 8.210 nan 0.000 0.537 573 E N 6.466 126.698 120.200 0.054 0.000 2.408 573 E HA 0.189 4.539 4.350 0.000 0.000 0.259 573 E C -0.513 176.081 176.600 -0.009 0.000 1.110 573 E CA -0.228 56.205 56.400 0.055 0.000 0.929 573 E CB 0.469 30.275 29.700 0.177 0.000 0.971 573 E HN 0.540 nan 8.360 nan 0.000 0.438 574 Q N 0.275 119.925 119.800 -0.251 0.000 2.456 574 Q HA 0.291 4.632 4.340 0.000 0.000 0.283 574 Q C -2.302 173.222 176.000 -0.795 0.000 1.084 574 Q CA -1.655 53.846 55.803 -0.504 0.000 0.801 574 Q CB 2.609 30.976 28.738 -0.619 0.000 1.434 574 Q HN 0.184 nan 8.270 nan 0.000 0.419 575 P HA 0.085 nan 4.420 nan 0.000 0.244 575 P C -0.964 176.248 177.300 -0.147 0.000 1.632 575 P CA 0.104 62.800 63.100 -0.674 0.000 0.944 575 P CB -0.473 30.892 31.700 -0.558 0.000 1.569 576 F N -1.120 118.817 119.950 -0.023 0.000 2.461 576 F HA 0.724 5.251 4.527 0.000 0.000 0.332 576 F C -0.819 175.127 175.800 0.244 0.000 1.073 576 F CA -1.848 56.202 58.000 0.084 0.000 1.017 576 F CB 0.907 39.921 39.000 0.023 0.000 1.301 576 F HN -0.217 nan 8.300 nan 0.000 0.492 577 Y N 2.073 122.644 120.300 0.451 0.000 2.406 577 Y HA 0.629 5.180 4.550 0.001 0.000 0.340 577 Y C -1.732 174.203 175.900 0.059 0.000 0.975 577 Y CA -1.165 57.034 58.100 0.165 0.000 1.056 577 Y CB 1.486 39.796 38.460 -0.251 0.000 1.210 577 Y HN 0.655 nan 8.280 nan 0.000 0.448 578 L N 6.776 127.822 121.223 -0.294 0.000 2.334 578 L HA 0.609 4.949 4.340 0.000 0.000 0.272 578 L C -0.515 176.057 176.870 -0.497 0.000 1.020 578 L CA -1.287 53.388 54.840 -0.274 0.000 0.812 578 L CB 1.821 43.771 42.059 -0.182 0.000 1.264 578 L HN 0.754 nan 8.230 nan 0.000 0.439 579 M N 0.336 119.860 119.600 -0.127 0.000 2.253 579 M HA 0.649 5.129 4.480 0.000 0.000 0.314 579 M C -0.106 176.176 176.300 -0.030 0.000 1.019 579 M CA -0.477 54.799 55.300 -0.040 0.000 0.932 579 M CB 1.644 34.348 32.600 0.173 0.000 1.606 579 M HN 0.502 nan 8.290 nan 0.000 0.430 580 G N 1.933 110.715 108.800 -0.030 0.000 2.582 580 G HA2 0.449 4.410 3.960 0.000 0.000 0.232 580 G HA3 0.449 4.410 3.960 0.000 0.000 0.232 580 G C -0.479 174.417 174.900 -0.007 0.000 1.458 580 G CA -0.978 44.113 45.100 -0.016 0.000 1.062 580 G HN 0.722 nan 8.290 nan 0.000 0.566 581 R N 0.199 120.695 120.500 -0.007 0.000 2.710 581 R HA 0.266 4.606 4.340 0.000 0.000 0.301 581 R C -0.161 176.133 176.300 -0.010 0.000 1.331 581 R CA 0.818 56.911 56.100 -0.012 0.000 0.996 581 R CB -0.089 30.205 30.300 -0.009 0.000 1.075 581 R HN 0.686 nan 8.270 nan 0.000 0.500 582 D N -0.516 119.871 120.400 -0.022 0.000 1.996 582 D HA -0.010 4.631 4.640 0.000 0.000 0.613 582 D C 0.876 177.127 176.300 -0.082 0.000 0.806 582 D CA -0.120 53.866 54.000 -0.023 0.000 1.127 582 D CB 0.148 40.973 40.800 0.042 0.000 1.417 582 D HN 0.068 nan 8.370 nan 0.000 0.450 583 K N 1.170 121.534 120.400 -0.061 0.000 2.030 583 K HA -0.267 4.053 4.320 0.000 0.000 0.222 583 K C 2.031 178.547 176.600 -0.140 0.000 1.056 583 K CA 1.772 58.000 56.287 -0.099 0.000 0.957 583 K CB -0.633 31.824 32.500 -0.072 0.000 0.727 583 K HN 0.250 nan 8.250 nan 0.000 0.452 584 A N 1.551 124.308 122.820 -0.104 0.000 1.893 584 A HA -0.275 4.045 4.320 0.000 0.000 0.222 584 A C 2.343 179.846 177.584 -0.135 0.000 1.309 584 A CA 2.626 54.604 52.037 -0.099 0.000 0.681 584 A CB -1.208 17.752 19.000 -0.068 0.000 0.842 584 A HN 0.327 nan 8.150 nan 0.000 0.468 585 L N -1.048 120.070 121.223 -0.174 0.000 2.012 585 L HA -0.157 4.183 4.340 0.000 0.000 0.210 585 L C 2.998 179.654 176.870 -0.356 0.000 1.073 585 L CA 1.603 56.303 54.840 -0.234 0.000 0.748 585 L CB -0.800 41.107 42.059 -0.254 0.000 0.891 585 L HN 0.409 nan 8.230 nan 0.000 0.431 586 A N -0.300 122.209 122.820 -0.518 0.000 1.969 586 A HA -0.068 4.252 4.320 0.000 0.000 0.218 586 A C 2.330 179.794 177.584 -0.200 0.000 1.169 586 A CA 1.670 53.400 52.037 -0.511 0.000 0.635 586 A CB -0.725 17.979 19.000 -0.493 0.000 0.810 586 A HN 0.215 nan 8.150 nan 0.000 0.445 587 V N -0.431 119.381 119.914 -0.169 0.000 2.407 587 V HA -0.142 3.978 4.120 0.000 0.000 0.245 587 V C 2.512 178.591 176.094 -0.026 0.000 1.041 587 V CA 2.057 64.293 62.300 -0.106 0.000 1.040 587 V CB -0.658 31.090 31.823 -0.125 0.000 0.671 587 V HN 0.573 nan 8.190 nan 0.000 0.455 588 E N 0.675 120.841 120.200 -0.056 0.000 2.017 588 E HA -0.259 4.092 4.350 0.000 0.000 0.193 588 E C 2.313 178.901 176.600 -0.020 0.000 0.997 588 E CA 1.856 58.236 56.400 -0.034 0.000 0.804 588 E CB -0.467 29.202 29.700 -0.051 0.000 0.757 588 E HN 0.599 nan 8.360 nan 0.000 0.448 589 Q N -1.002 118.773 119.800 -0.042 0.000 2.133 589 Q HA -0.232 4.108 4.340 0.000 0.000 0.208 589 Q C 2.181 178.164 176.000 -0.028 0.000 0.991 589 Q CA 1.964 57.746 55.803 -0.035 0.000 0.867 589 Q CB -0.385 28.340 28.738 -0.022 0.000 0.911 589 Q HN 0.414 nan 8.270 nan 0.000 0.417 590 F N 0.482 120.357 119.950 -0.125 0.000 2.051 590 F HA -0.205 4.323 4.527 0.000 0.000 0.296 590 F C 1.901 177.657 175.800 -0.073 0.000 1.122 590 F CA 1.600 59.530 58.000 -0.118 0.000 1.201 590 F CB -0.263 38.651 39.000 -0.142 0.000 0.978 590 F HN 0.042 nan 8.300 nan 0.000 0.472 591 I N 0.463 121.155 120.570 0.203 0.000 2.145 591 I HA -0.423 3.747 4.170 0.000 0.000 0.244 591 I C 2.492 178.575 176.117 -0.056 0.000 1.075 591 I CA 1.907 63.266 61.300 0.099 0.000 1.332 591 I CB -0.731 37.315 38.000 0.078 0.000 1.033 591 I HN 0.240 nan 8.210 nan 0.000 0.410 592 S N 0.658 116.305 115.700 -0.088 0.000 2.382 592 S HA -0.156 4.314 4.470 0.000 0.000 0.228 592 S C 1.991 176.440 174.600 -0.252 0.000 1.027 592 S CA 0.925 59.045 58.200 -0.134 0.000 0.991 592 S CB -0.487 62.641 63.200 -0.120 0.000 0.823 592 S HN 0.400 nan 8.310 nan 0.000 0.469 593 R N 0.173 120.474 120.500 -0.332 0.000 2.075 593 R HA 0.033 4.373 4.340 0.000 0.000 0.232 593 R C 2.121 178.205 176.300 -0.361 0.000 1.126 593 R CA 1.332 57.150 56.100 -0.469 0.000 0.963 593 R CB -0.615 29.457 30.300 -0.380 0.000 0.858 593 R HN 0.534 nan 8.270 nan 0.000 0.435 594 F N 2.405 122.001 119.950 -0.590 0.000 2.128 594 F HA -0.111 4.416 4.527 0.001 0.000 0.295 594 F C 2.013 177.667 175.800 -0.244 0.000 1.100 594 F CA 1.161 58.845 58.000 -0.526 0.000 1.260 594 F CB -0.174 38.373 39.000 -0.755 0.000 1.009 594 F HN -0.084 nan 8.300 nan 0.000 0.476 595 N N 0.498 119.237 118.700 0.064 0.000 2.060 595 N HA -0.197 4.543 4.740 0.000 0.000 0.195 595 N C 1.822 177.287 175.510 -0.075 0.000 1.028 595 N CA 1.901 54.964 53.050 0.021 0.000 0.861 595 N CB -0.761 37.740 38.487 0.024 0.000 1.029 595 N HN 0.241 nan 8.380 nan 0.000 0.428 596 S N -0.797 114.838 115.700 -0.108 0.000 2.555 596 S HA 0.170 4.640 4.470 0.000 0.000 0.230 596 S C 1.202 175.895 174.600 0.154 0.000 0.978 596 S CA 0.628 58.813 58.200 -0.025 0.000 0.934 596 S CB 0.004 63.082 63.200 -0.203 0.000 0.766 596 S HN 0.618 nan 8.310 nan 0.000 0.533 597 G N 0.497 109.300 108.800 0.006 0.000 2.204 597 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 597 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 597 G C 0.220 175.220 174.900 0.166 0.000 1.062 597 G CA 0.081 45.162 45.100 -0.031 0.000 0.798 597 G HN 0.623 nan 8.290 nan 0.000 0.496 598 Y N -0.742 119.495 120.300 -0.105 0.000 2.510 598 Y HA 0.304 4.854 4.550 0.000 0.000 0.273 598 Y C 1.502 177.429 175.900 0.045 0.000 1.119 598 Y CA -0.397 57.731 58.100 0.046 0.000 1.286 598 Y CB 0.531 39.080 38.460 0.149 0.000 1.061 598 Y HN 0.253 nan 8.280 nan 0.000 0.542 599 I N 2.409 122.981 120.570 0.003 0.000 2.297 599 I HA 0.194 4.364 4.170 0.000 0.000 0.291 599 I C -0.306 175.773 176.117 -0.063 0.000 1.033 599 I CA -0.441 60.831 61.300 -0.046 0.000 1.253 599 I CB 0.599 38.488 38.000 -0.184 0.000 1.396 599 I HN -0.031 nan 8.210 nan 0.000 0.476 600 K N 4.451 124.949 120.400 0.164 0.000 2.340 600 K HA 0.811 5.131 4.320 0.000 0.000 0.244 600 K C -0.694 176.179 176.600 0.455 0.000 0.973 600 K CA -0.797 55.694 56.287 0.340 0.000 0.828 600 K CB 2.893 35.563 32.500 0.284 0.000 1.226 600 K HN 0.590 nan 8.250 nan 0.000 0.437 601 A N 1.022 124.115 122.820 0.455 0.000 2.304 601 A HA 0.493 4.814 4.320 0.000 0.000 0.323 601 A C -0.008 177.645 177.584 0.115 0.000 1.195 601 A CA -0.554 51.627 52.037 0.240 0.000 0.826 601 A CB 0.401 19.412 19.000 0.019 0.000 1.184 601 A HN 0.698 nan 8.150 nan 0.000 0.496 602 S N 1.784 117.542 115.700 0.098 0.000 2.592 602 S HA 0.157 4.627 4.470 0.000 0.000 0.271 602 S C 0.765 175.429 174.600 0.107 0.000 1.326 602 S CA -0.414 57.862 58.200 0.127 0.000 1.024 602 S CB 1.272 64.565 63.200 0.155 0.000 0.921 602 S HN 0.740 nan 8.310 nan 0.000 0.527 603 Q N 0.548 120.414 119.800 0.110 0.000 2.230 603 Q HA -0.072 4.268 4.340 0.000 0.000 0.202 603 Q C -0.100 175.947 176.000 0.078 0.000 0.963 603 Q CA 1.109 56.953 55.803 0.068 0.000 0.866 603 Q CB -0.125 28.648 28.738 0.057 0.000 0.931 603 Q HN 0.910 nan 8.270 nan 0.000 0.452 604 E N 1.115 121.392 120.200 0.128 0.000 2.341 604 E HA 0.166 4.516 4.350 0.000 0.000 0.279 604 E C -0.188 176.504 176.600 0.153 0.000 1.395 604 E CA -0.208 56.264 56.400 0.120 0.000 1.648 604 E CB -0.069 29.707 29.700 0.128 0.000 1.524 604 E HN 0.040 nan 8.360 nan 0.000 0.462 605 L N 1.512 122.799 121.223 0.106 0.000 2.456 605 L HA 0.194 4.535 4.340 0.000 0.000 0.272 605 L C -0.335 176.562 176.870 0.045 0.000 1.189 605 L CA -0.022 54.879 54.840 0.102 0.000 0.846 605 L CB 0.869 42.970 42.059 0.071 0.000 1.111 605 L HN 0.147 nan 8.230 nan 0.000 0.475 606 V N 4.341 124.281 119.914 0.043 0.000 2.435 606 V HA 0.504 4.625 4.120 0.000 0.000 0.290 606 V C 0.095 176.122 176.094 -0.111 0.000 1.030 606 V CA -0.339 61.916 62.300 -0.076 0.000 0.881 606 V CB 1.581 33.385 31.823 -0.032 0.000 0.983 606 V HN 0.874 nan 8.190 nan 0.000 0.445 607 S N 3.082 118.615 115.700 -0.278 0.000 2.481 607 S HA 0.380 4.851 4.470 0.000 0.000 0.262 607 S C -0.362 174.080 174.600 -0.263 0.000 1.061 607 S CA -0.516 57.576 58.200 -0.179 0.000 1.039 607 S CB 0.421 63.595 63.200 -0.044 0.000 1.170 607 S HN 0.573 nan 8.310 nan 0.000 0.437 608 Y N 2.385 122.722 120.300 0.062 0.000 2.519 608 Y HA 0.068 4.618 4.550 0.001 0.000 0.287 608 Y C 2.482 178.444 175.900 0.104 0.000 1.128 608 Y CA 0.867 59.024 58.100 0.095 0.000 1.282 608 Y CB 0.376 38.934 38.460 0.164 0.000 1.027 608 Y HN 0.581 nan 8.280 nan 0.000 0.551 609 T N -0.636 114.039 114.554 0.203 0.000 3.033 609 T HA 0.128 4.478 4.350 0.000 0.000 0.248 609 T C 1.533 176.290 174.700 0.096 0.000 1.040 609 T CA 0.956 63.166 62.100 0.184 0.000 1.133 609 T CB 0.076 69.067 68.868 0.204 0.000 0.895 609 T HN 0.200 nan 8.240 nan 0.000 0.465 610 I N -0.352 120.238 120.570 0.032 0.000 3.883 610 I HA 0.261 4.431 4.170 0.000 0.000 0.305 610 I C 2.145 178.269 176.117 0.011 0.000 1.247 610 I CA 0.173 61.450 61.300 -0.039 0.000 1.350 610 I CB 0.005 37.908 38.000 -0.162 0.000 1.194 610 I HN -0.037 nan 8.210 nan 0.000 0.441 611 K N 1.291 121.694 120.400 0.005 0.000 2.211 611 K HA -0.108 4.213 4.320 0.000 0.000 0.204 611 K C 1.819 178.427 176.600 0.014 0.000 1.047 611 K CA 1.328 57.615 56.287 0.001 0.000 0.935 611 K CB 0.058 32.528 32.500 -0.050 0.000 0.728 611 K HN 0.162 nan 8.250 nan 0.000 0.452 612 L N -0.537 120.701 121.223 0.025 0.000 2.492 612 L HA 0.020 4.360 4.340 0.000 0.000 0.223 612 L C 1.676 178.545 176.870 -0.002 0.000 1.132 612 L CA 0.926 55.781 54.840 0.024 0.000 0.850 612 L CB 0.471 42.559 42.059 0.048 0.000 0.966 612 L HN -0.037 nan 8.230 nan 0.000 0.454 613 S N -2.842 112.852 115.700 -0.010 0.000 2.593 613 S HA 0.278 4.749 4.470 0.000 0.000 0.235 613 S C 0.098 174.554 174.600 -0.240 0.000 1.059 613 S CA -0.228 57.916 58.200 -0.094 0.000 0.953 613 S CB 0.326 63.499 63.200 -0.046 0.000 0.897 613 S HN 0.299 nan 8.310 nan 0.000 0.507 614 H N 0.154 119.238 119.070 0.023 0.000 2.960 614 H HA 0.249 4.806 4.556 0.000 0.000 0.323 614 H C -1.697 173.653 175.328 0.037 0.000 1.326 614 H CA -0.791 55.288 56.048 0.051 0.000 1.124 614 H CB 1.161 30.986 29.762 0.105 0.000 1.853 614 H HN 0.082 nan 8.280 nan 0.000 0.536 615 D N 1.338 121.868 120.400 0.216 0.000 2.390 615 D HA 0.088 4.728 4.640 0.000 0.000 0.249 615 D C -1.642 174.741 176.300 0.139 0.000 1.144 615 D CA -1.560 52.515 54.000 0.125 0.000 0.880 615 D CB 1.287 42.137 40.800 0.083 0.000 1.182 615 D HN 0.081 nan 8.370 nan 0.000 0.451 616 P HA -0.136 nan 4.420 nan 0.000 0.215 616 P C 1.399 178.785 177.300 0.144 0.000 1.157 616 P CA 1.078 64.241 63.100 0.105 0.000 0.868 616 P CB -0.107 31.634 31.700 0.067 0.000 0.788 617 I N -2.224 118.389 120.570 0.072 0.000 3.111 617 I HA 0.014 4.184 4.170 0.000 0.000 0.272 617 I C 1.821 177.963 176.117 0.043 0.000 1.268 617 I CA 1.365 62.687 61.300 0.035 0.000 1.467 617 I CB -1.488 36.394 38.000 -0.197 0.000 1.087 617 I HN 0.036 nan 8.210 nan 0.000 0.467 618 E N 1.033 121.270 120.200 0.061 0.000 2.046 618 E HA -0.240 4.110 4.350 0.000 0.000 0.190 618 E C 2.222 178.852 176.600 0.049 0.000 0.982 618 E CA 0.840 57.273 56.400 0.056 0.000 0.800 618 E CB -0.300 29.445 29.700 0.075 0.000 0.756 618 E HN 0.508 nan 8.360 nan 0.000 0.449 619 Y N 0.992 121.243 120.300 -0.082 0.000 2.081 619 Y HA -0.317 4.233 4.550 0.000 0.000 0.280 619 Y C 2.232 178.104 175.900 -0.047 0.000 1.163 619 Y CA 1.879 59.899 58.100 -0.133 0.000 1.135 619 Y CB -0.322 38.088 38.460 -0.084 0.000 0.970 619 Y HN 0.175 nan 8.280 nan 0.000 0.498 620 L N 0.216 121.529 121.223 0.151 0.000 1.990 620 L HA -0.257 4.083 4.340 0.000 0.000 0.213 620 L C 2.225 179.101 176.870 0.011 0.000 1.072 620 L CA 1.922 56.815 54.840 0.089 0.000 0.755 620 L CB -1.050 41.144 42.059 0.224 0.000 0.889 620 L HN 0.374 nan 8.230 nan 0.000 0.432 621 L N -0.402 120.879 121.223 0.097 0.000 2.013 621 L HA -0.268 4.072 4.340 0.000 0.000 0.212 621 L C 2.341 179.189 176.870 -0.035 0.000 1.073 621 L CA 1.759 56.647 54.840 0.082 0.000 0.753 621 L CB -0.719 41.427 42.059 0.145 0.000 0.890 621 L HN 0.356 nan 8.230 nan 0.000 0.432 622 E N -0.872 119.277 120.200 -0.086 0.000 2.501 622 E HA -0.249 4.101 4.350 0.000 0.000 0.203 622 E C 1.782 178.257 176.600 -0.208 0.000 1.072 622 E CA 0.477 56.791 56.400 -0.144 0.000 0.885 622 E CB 0.051 29.644 29.700 -0.178 0.000 0.813 622 E HN 0.525 nan 8.360 nan 0.000 0.556 623 Q N -0.449 119.219 119.800 -0.219 0.000 2.471 623 Q HA 0.100 4.440 4.340 0.000 0.000 0.259 623 Q C 1.943 177.834 176.000 -0.182 0.000 0.850 623 Q CA -0.145 55.517 55.803 -0.234 0.000 0.981 623 Q CB 0.455 29.002 28.738 -0.319 0.000 1.180 623 Q HN 0.181 nan 8.270 nan 0.000 0.571 624 I N 2.097 122.565 120.570 -0.171 0.000 2.118 624 I HA -0.332 3.838 4.170 0.000 0.000 0.241 624 I C 1.834 177.854 176.117 -0.161 0.000 1.070 624 I CA 1.862 63.043 61.300 -0.198 0.000 1.327 624 I CB -0.318 37.553 38.000 -0.215 0.000 1.034 624 I HN 0.397 nan 8.210 nan 0.000 0.405 625 Q N 1.592 121.324 119.800 -0.112 0.000 2.425 625 Q HA -0.067 4.273 4.340 0.000 0.000 0.213 625 Q C -0.591 175.364 176.000 -0.076 0.000 0.950 625 Q CA 0.581 56.337 55.803 -0.078 0.000 0.979 625 Q CB -0.843 27.871 28.738 -0.040 0.000 0.997 625 Q HN 0.523 nan 8.270 nan 0.000 0.509 626 N N 0.571 119.213 118.700 -0.097 0.000 2.844 626 N HA 0.389 5.129 4.740 0.000 0.000 0.268 626 N C -1.470 173.984 175.510 -0.093 0.000 1.574 626 N CA -0.229 52.770 53.050 -0.084 0.000 0.838 626 N CB 0.975 39.412 38.487 -0.083 0.000 1.177 626 N HN 0.128 nan 8.380 nan 0.000 0.495 649 S N 2.593 118.324 115.700 0.051 0.000 2.557 649 S HA 0.757 5.227 4.470 0.000 0.000 0.291 649 S C -0.896 173.724 174.600 0.034 0.000 1.116 649 S CA 0.041 58.303 58.200 0.102 0.000 0.992 649 S CB 1.214 64.549 63.200 0.225 0.000 1.028 649 S HN 0.707 nan 8.310 nan 0.000 0.484 650 D N 2.397 122.806 120.400 0.015 0.000 2.530 650 D HA 0.109 4.749 4.640 0.000 0.000 0.253 650 D C 0.414 176.652 176.300 -0.103 0.000 1.338 650 D CA -0.176 53.778 54.000 -0.078 0.000 0.806 650 D CB -0.323 40.427 40.800 -0.083 0.000 1.160 650 D HN 0.459 nan 8.370 nan 0.000 0.514 651 D N 0.691 121.067 120.400 -0.040 0.000 2.172 651 D HA -0.167 4.474 4.640 0.000 0.000 0.196 651 D C 1.806 178.044 176.300 -0.103 0.000 0.999 651 D CA 0.887 54.881 54.000 -0.010 0.000 0.856 651 D CB 0.399 41.310 40.800 0.186 0.000 0.934 651 D HN 0.229 nan 8.370 nan 0.000 0.453 652 L N 0.545 121.599 121.223 -0.283 0.000 1.993 652 L HA -0.090 4.250 4.340 0.000 0.000 0.206 652 L C 2.274 179.062 176.870 -0.137 0.000 1.074 652 L CA 0.968 55.702 54.840 -0.178 0.000 0.746 652 L CB -0.635 41.321 42.059 -0.172 0.000 0.896 652 L HN -0.096 nan 8.230 nan 0.000 0.435 653 I N -0.200 120.257 120.570 -0.189 0.000 2.248 653 I HA -0.333 3.838 4.170 0.000 0.000 0.248 653 I C 2.311 178.238 176.117 -0.315 0.000 1.107 653 I CA 1.523 62.666 61.300 -0.261 0.000 1.373 653 I CB -0.365 37.461 38.000 -0.290 0.000 1.055 653 I HN 0.297 nan 8.210 nan 0.000 0.418 654 I N 0.240 120.665 120.570 -0.241 0.000 2.118 654 I HA -0.389 3.781 4.170 0.000 0.000 0.241 654 I C 2.606 178.544 176.117 -0.297 0.000 1.070 654 I CA 1.671 62.821 61.300 -0.249 0.000 1.327 654 I CB -0.848 37.063 38.000 -0.149 0.000 1.034 654 I HN 0.330 nan 8.210 nan 0.000 0.405 655 A N 0.505 123.223 122.820 -0.169 0.000 1.883 655 A HA -0.186 4.134 4.320 0.000 0.000 0.217 655 A C 2.414 179.918 177.584 -0.134 0.000 1.186 655 A CA 2.102 54.086 52.037 -0.089 0.000 0.624 655 A CB -1.096 17.973 19.000 0.115 0.000 0.822 655 A HN 0.269 nan 8.150 nan 0.000 0.444 656 V N 0.275 120.116 119.914 -0.120 0.000 2.252 656 V HA -0.333 3.788 4.120 0.000 0.000 0.249 656 V C 2.439 178.420 176.094 -0.188 0.000 1.056 656 V CA 2.275 64.516 62.300 -0.099 0.000 1.022 656 V CB -0.803 30.962 31.823 -0.095 0.000 0.641 656 V HN 0.592 nan 8.190 nan 0.000 0.445 657 I N -0.854 119.467 120.570 -0.416 0.000 2.194 657 I HA -0.303 3.867 4.170 0.000 0.000 0.246 657 I C 2.494 178.480 176.117 -0.219 0.000 1.093 657 I CA 1.500 62.548 61.300 -0.420 0.000 1.355 657 I CB -0.306 37.382 38.000 -0.520 0.000 1.046 657 I HN 0.290 nan 8.210 nan 0.000 0.413 658 M N -0.074 119.315 119.600 -0.351 0.000 2.236 658 M HA -0.023 4.458 4.480 0.000 0.000 0.266 658 M C 2.530 178.707 176.300 -0.206 0.000 1.070 658 M CA 1.543 56.586 55.300 -0.428 0.000 1.137 658 M CB -1.426 30.437 32.600 -1.228 0.000 1.378 658 M HN 0.256 nan 8.290 nan 0.000 0.426 659 A N 0.626 123.384 122.820 -0.104 0.000 1.858 659 A HA -0.163 4.157 4.320 0.000 0.000 0.216 659 A C 2.311 179.918 177.584 0.038 0.000 1.190 659 A CA 2.674 54.754 52.037 0.072 0.000 0.617 659 A CB -1.328 17.761 19.000 0.147 0.000 0.827 659 A HN 0.570 nan 8.150 nan 0.000 0.443 660 T N -2.957 111.585 114.554 -0.019 0.000 2.720 660 T HA -0.268 4.082 4.350 0.000 0.000 0.268 660 T C 1.863 176.470 174.700 -0.155 0.000 1.037 660 T CA 1.691 63.677 62.100 -0.190 0.000 1.144 660 T CB -0.611 68.093 68.868 -0.273 0.000 0.864 660 T HN 0.476 nan 8.240 nan 0.000 0.444 661 Y N 1.788 122.006 120.300 -0.137 0.000 2.242 661 Y HA 0.149 4.699 4.550 0.000 0.000 0.291 661 Y C 1.867 177.798 175.900 0.052 0.000 1.137 661 Y CA 0.447 58.519 58.100 -0.046 0.000 1.181 661 Y CB -0.589 37.850 38.460 -0.035 0.000 0.989 661 Y HN 0.111 nan 8.280 nan 0.000 0.527 662 L N -0.635 120.507 121.223 -0.135 0.000 2.478 662 L HA -0.073 4.267 4.340 0.000 0.000 0.223 662 L C 2.358 179.262 176.870 0.058 0.000 1.140 662 L CA 0.762 55.538 54.840 -0.106 0.000 0.842 662 L CB -1.519 40.550 42.059 0.016 0.000 0.953 662 L HN 0.406 nan 8.230 nan 0.000 0.452 663 C N -0.246 118.954 119.300 -0.165 0.000 2.460 663 C HA -0.088 4.372 4.460 0.000 0.000 0.291 663 C C 1.262 176.150 174.990 -0.170 0.000 1.493 663 C CA -0.343 58.322 59.018 -0.589 0.000 1.748 663 C CB -1.343 26.245 27.740 -0.253 0.000 1.656 663 C HN 0.356 nan 8.230 nan 0.000 0.576 664 D N 0.196 120.618 120.400 0.036 0.000 2.372 664 D HA 0.006 4.646 4.640 0.000 0.000 0.243 664 D C 0.514 176.900 176.300 0.144 0.000 1.121 664 D CA 0.374 54.432 54.000 0.096 0.000 0.898 664 D CB 0.837 41.661 40.800 0.040 0.000 1.202 664 D HN 0.232 nan 8.370 nan 0.000 0.428 665 D N 1.512 121.971 120.400 0.098 0.000 2.349 665 D HA -0.018 4.622 4.640 0.000 0.000 0.215 665 D C 1.554 177.886 176.300 0.054 0.000 1.016 665 D CA 0.053 54.116 54.000 0.106 0.000 0.870 665 D CB 0.206 41.057 40.800 0.086 0.000 0.917 665 D HN 0.295 nan 8.370 nan 0.000 0.524 666 I N -0.235 120.313 120.570 -0.038 0.000 2.703 666 I HA -0.093 4.077 4.170 0.000 0.000 0.259 666 I C 1.669 177.700 176.117 -0.143 0.000 1.151 666 I CA 1.063 62.289 61.300 -0.123 0.000 1.470 666 I CB -0.026 37.852 38.000 -0.203 0.000 1.112 666 I HN 0.068 nan 8.210 nan 0.000 0.437 667 H N 0.490 119.574 119.070 0.023 0.000 2.495 667 H HA 0.159 4.715 4.556 0.000 0.000 0.287 667 H C 2.231 177.543 175.328 -0.028 0.000 1.033 667 H CA 0.817 56.863 56.048 -0.004 0.000 1.307 667 H CB -0.437 29.342 29.762 0.029 0.000 1.401 667 H HN 0.384 nan 8.280 nan 0.000 0.555 668 A N 2.230 125.175 122.820 0.209 0.000 1.916 668 A HA -0.286 4.035 4.320 0.000 0.000 0.224 668 A C 2.297 179.986 177.584 0.175 0.000 1.366 668 A CA 2.743 54.947 52.037 0.278 0.000 0.692 668 A CB -1.139 17.985 19.000 0.207 0.000 0.841 668 A HN 0.435 nan 8.150 nan 0.000 0.480 669 I N -2.447 118.161 120.570 0.062 0.000 3.010 669 I HA -0.131 4.039 4.170 0.000 0.000 0.271 669 I C 1.795 177.863 176.117 -0.081 0.000 1.293 669 I CA 1.210 62.515 61.300 0.008 0.000 1.452 669 I CB -0.507 37.490 38.000 -0.005 0.000 1.082 669 I HN 0.121 nan 8.210 nan 0.000 0.484 670 R N 0.465 120.830 120.500 -0.225 0.000 2.297 670 R HA 0.191 4.532 4.340 0.000 0.000 0.197 670 R C -0.207 175.803 176.300 -0.483 0.000 0.943 670 R CA 0.140 55.949 56.100 -0.484 0.000 1.038 670 R CB -0.322 29.460 30.300 -0.863 0.000 0.957 670 R HN 0.295 nan 8.270 nan 0.000 0.484 671 F N 1.278 121.192 119.950 -0.060 0.000 2.404 671 F HA 0.321 4.849 4.527 0.000 0.000 0.358 671 F C 0.864 176.627 175.800 -0.063 0.000 1.120 671 F CA -0.518 57.482 58.000 -0.000 0.000 1.144 671 F CB 0.639 39.662 39.000 0.038 0.000 1.133 671 F HN -0.344 nan 8.300 nan 0.000 0.495 672 R N 0.845 121.387 120.500 0.071 0.000 3.029 672 R HA 0.824 5.165 4.340 0.000 0.000 0.239 672 R C -0.906 175.338 176.300 -0.095 0.000 1.351 672 R CA -0.886 55.096 56.100 -0.197 0.000 1.052 672 R CB 1.429 31.344 30.300 -0.641 0.000 1.354 672 R HN 0.340 nan 8.270 nan 0.000 0.499 673 V N 0.000 119.853 119.914 -0.101 0.000 2.409 673 V HA 0.000 4.120 4.120 0.000 0.000 0.244 673 V CA 0.000 62.331 62.300 0.053 0.000 1.235 673 V CB 0.000 31.840 31.823 0.029 0.000 1.184 673 V HN 0.000 nan 8.190 nan 0.000 0.556