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_B DATA FIRST_RESID 429 DATA SEQUENCE LITDQSREEF DILRYSTLNT NAYDYFGKTL YVYLDPAXXX XXXASGTGVA DATA SEQUENCE AVGAYRHQFL IYGLEHFFLX XXXESSEVAI AECAAHMIIS VLSLHPYLDE DATA SEQUENCE LRIAVEGNTN QAAAVRIACL IRQSVQSSTL IRVLFYHTPD QNHIEQPFYL DATA SEQUENCE MGRDKALAVE QFISRFNSGY IKASQELVSY TIKLSHDPIE YLLEQIQNLH DATA SEQUENCE RVXXXXXXXX XXXXXXXNRI SDDLIIAVIM ATYLCDDIHA IRFRVS 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 0.000 176.899 176.870 0.048 0.000 1.165 429 L CA 0.000 54.870 54.840 0.050 0.000 0.813 429 L CB 0.000 42.108 42.059 0.081 0.000 0.961 430 I N 1.604 122.202 120.570 0.047 0.000 2.362 430 I HA 0.337 4.508 4.170 0.000 0.000 0.289 430 I C -0.263 175.900 176.117 0.077 0.000 0.994 430 I CA -0.034 61.301 61.300 0.059 0.000 1.158 430 I CB 1.814 39.816 38.000 0.003 0.000 1.315 430 I HN 0.277 nan 8.210 nan 0.000 0.451 431 T N 4.385 118.996 114.554 0.095 0.000 2.851 431 T HA 0.132 4.482 4.350 0.000 0.000 0.298 431 T C 0.785 175.533 174.700 0.080 0.000 0.977 431 T CA -0.490 61.650 62.100 0.067 0.000 1.126 431 T CB 0.623 69.515 68.868 0.040 0.000 0.916 431 T HN 0.541 nan 8.240 nan 0.000 0.529 432 D N 1.857 122.293 120.400 0.058 0.000 2.149 432 D HA -0.249 4.391 4.640 0.000 0.000 0.194 432 D C 1.971 178.305 176.300 0.055 0.000 1.001 432 D CA 1.469 55.504 54.000 0.059 0.000 0.849 432 D CB -0.249 40.575 40.800 0.040 0.000 0.939 432 D HN 0.809 nan 8.370 nan 0.000 0.449 433 Q N 0.796 120.614 119.800 0.030 0.000 2.061 433 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 433 Q C 1.981 177.978 176.000 -0.006 0.000 0.984 433 Q CA 2.463 58.270 55.803 0.007 0.000 0.846 433 Q CB -0.125 28.605 28.738 -0.013 0.000 0.902 433 Q HN 0.374 nan 8.270 nan 0.000 0.421 434 S N -0.037 115.656 115.700 -0.012 0.000 2.399 434 S HA -0.189 4.281 4.470 0.000 0.000 0.231 434 S C 1.823 176.404 174.600 -0.032 0.000 1.022 434 S CA 1.100 59.239 58.200 -0.102 0.000 0.983 434 S CB -0.340 62.789 63.200 -0.119 0.000 0.803 434 S HN 0.449 nan 8.310 nan 0.000 0.480 435 R N 1.350 121.964 120.500 0.190 0.000 2.057 435 R HA 0.088 4.428 4.340 0.000 0.000 0.229 435 R C 2.625 179.072 176.300 0.245 0.000 1.136 435 R CA 1.413 57.711 56.100 0.330 0.000 0.952 435 R CB -0.460 29.986 30.300 0.244 0.000 0.848 435 R HN 0.524 nan 8.270 nan 0.000 0.430 436 E N 1.102 121.381 120.200 0.132 0.000 2.048 436 E HA -0.268 4.082 4.350 0.000 0.000 0.202 436 E C 2.038 178.677 176.600 0.065 0.000 1.021 436 E CA 1.641 58.092 56.400 0.085 0.000 0.825 436 E CB -0.072 29.654 29.700 0.042 0.000 0.756 436 E HN 0.366 nan 8.360 nan 0.000 0.454 437 E N -0.076 120.139 120.200 0.025 0.000 2.097 437 E HA -0.222 4.128 4.350 0.000 0.000 0.196 437 E C 1.821 178.425 176.600 0.007 0.000 1.000 437 E CA 1.148 57.535 56.400 -0.022 0.000 0.804 437 E CB -0.238 29.416 29.700 -0.077 0.000 0.740 437 E HN 0.179 nan 8.360 nan 0.000 0.454 438 F N 1.674 121.568 119.950 -0.093 0.000 2.154 438 F HA -0.267 4.261 4.527 0.000 0.000 0.301 438 F C 1.894 177.711 175.800 0.028 0.000 1.087 438 F CA 1.818 59.798 58.000 -0.033 0.000 1.274 438 F CB -0.131 38.926 39.000 0.095 0.000 1.009 438 F HN -0.005 nan 8.300 nan 0.000 0.485 439 D N 0.438 120.860 120.400 0.037 0.000 2.084 439 D HA -0.140 4.500 4.640 0.000 0.000 0.199 439 D C 2.073 178.319 176.300 -0.090 0.000 0.981 439 D CA 1.984 55.958 54.000 -0.044 0.000 0.841 439 D CB -0.369 40.467 40.800 0.060 0.000 0.997 439 D HN 0.447 nan 8.370 nan 0.000 0.454 440 I N -1.595 118.942 120.570 -0.055 0.000 3.564 440 I HA 0.156 4.327 4.170 0.000 0.000 0.294 440 I C 0.040 176.098 176.117 -0.098 0.000 1.289 440 I CA 0.218 61.480 61.300 -0.063 0.000 1.325 440 I CB -0.016 37.960 38.000 -0.041 0.000 1.039 440 I HN -0.150 nan 8.210 nan 0.000 0.474 441 L N 2.569 123.709 121.223 -0.138 0.000 2.388 441 L HA 0.540 4.880 4.340 0.000 0.000 0.267 441 L C -0.429 176.293 176.870 -0.247 0.000 0.995 441 L CA -0.275 54.452 54.840 -0.189 0.000 0.864 441 L CB 1.205 43.142 42.059 -0.202 0.000 1.216 441 L HN 0.151 nan 8.230 nan 0.000 0.430 442 R N 1.572 121.945 120.500 -0.212 0.000 2.778 442 R HA 0.497 4.838 4.340 0.000 0.000 0.277 442 R C -1.274 174.943 176.300 -0.139 0.000 0.977 442 R CA -0.789 55.206 56.100 -0.174 0.000 0.950 442 R CB 2.081 32.319 30.300 -0.104 0.000 1.165 442 R HN 0.269 nan 8.270 nan 0.000 0.474 443 Y N 0.238 120.534 120.300 -0.007 0.000 2.336 443 Y HA 0.066 4.616 4.550 0.000 0.000 0.335 443 Y C 0.568 176.498 175.900 0.050 0.000 1.046 443 Y CA 0.074 58.178 58.100 0.007 0.000 1.198 443 Y CB 1.536 40.002 38.460 0.008 0.000 1.182 443 Y HN 0.536 nan 8.280 nan 0.000 0.502 444 S N 2.772 118.607 115.700 0.225 0.000 3.697 444 S HA -0.034 4.436 4.470 0.000 0.000 0.207 444 S C 1.455 176.152 174.600 0.161 0.000 1.459 444 S CA -0.083 58.206 58.200 0.148 0.000 1.122 444 S CB -0.229 63.024 63.200 0.088 0.000 1.311 444 S HN 0.866 nan 8.310 nan 0.000 0.487 445 T N 2.806 117.490 114.554 0.216 0.000 2.624 445 T HA -0.206 4.144 4.350 0.000 0.000 0.266 445 T C 1.360 176.133 174.700 0.123 0.000 1.050 445 T CA 1.606 63.825 62.100 0.200 0.000 1.163 445 T CB -0.419 68.666 68.868 0.362 0.000 0.861 445 T HN 0.499 nan 8.240 nan 0.000 0.443 446 L N 1.313 122.594 121.223 0.095 0.000 2.711 446 L HA 0.084 4.424 4.340 0.000 0.000 0.242 446 L C 2.171 179.069 176.870 0.046 0.000 1.153 446 L CA 0.313 55.187 54.840 0.056 0.000 0.898 446 L CB -0.464 41.606 42.059 0.018 0.000 1.044 446 L HN 0.188 nan 8.230 nan 0.000 0.437 447 N N -0.989 117.739 118.700 0.046 0.000 2.409 447 N HA -0.007 4.733 4.740 0.000 0.000 0.174 447 N C 0.738 176.249 175.510 0.002 0.000 1.037 447 N CA 0.451 53.518 53.050 0.029 0.000 0.898 447 N CB 0.646 39.157 38.487 0.040 0.000 1.010 447 N HN 0.196 nan 8.380 nan 0.000 0.445 448 T N -0.354 114.180 114.554 -0.033 0.000 2.932 448 T HA 0.331 4.681 4.350 0.000 0.000 0.289 448 T C 0.138 174.663 174.700 -0.291 0.000 1.039 448 T CA -0.582 61.448 62.100 -0.118 0.000 1.024 448 T CB 0.958 69.764 68.868 -0.103 0.000 1.090 448 T HN -0.050 nan 8.240 nan 0.000 0.496 449 N N 1.559 120.081 118.700 -0.296 0.000 2.203 449 N HA 0.266 5.006 4.740 0.000 0.000 0.207 449 N C -0.329 174.845 175.510 -0.559 0.000 1.130 449 N CA -0.070 52.758 53.050 -0.369 0.000 0.861 449 N CB 0.854 39.330 38.487 -0.019 0.000 1.005 449 N HN 0.607 nan 8.380 nan 0.000 0.507 450 A N 0.510 123.019 122.820 -0.518 0.000 2.582 450 A HA 0.358 4.678 4.320 0.000 0.000 0.336 450 A C -0.290 177.183 177.584 -0.186 0.000 1.445 450 A CA -0.476 51.428 52.037 -0.222 0.000 0.997 450 A CB -0.338 18.650 19.000 -0.020 0.000 1.148 450 A HN 0.195 nan 8.150 nan 0.000 0.514 451 Y N 0.409 120.804 120.300 0.158 0.000 2.466 451 Y HA 0.009 4.560 4.550 0.000 0.000 0.272 451 Y C 1.235 177.261 175.900 0.210 0.000 1.169 451 Y CA -0.101 58.103 58.100 0.173 0.000 1.285 451 Y CB 0.157 38.543 38.460 -0.124 0.000 1.078 451 Y HN 0.629 nan 8.280 nan 0.000 0.523 452 D N -0.210 120.294 120.400 0.172 0.000 2.393 452 D HA -0.210 4.430 4.640 0.000 0.000 0.220 452 D C 0.493 176.550 176.300 -0.404 0.000 0.974 452 D CA 1.506 55.442 54.000 -0.106 0.000 0.931 452 D CB -0.051 40.618 40.800 -0.219 0.000 0.889 452 D HN 0.501 nan 8.370 nan 0.000 0.512 453 Y N -1.389 118.907 120.300 -0.007 0.000 2.453 453 Y HA 0.179 4.729 4.550 0.000 0.000 0.247 453 Y C 0.583 176.304 175.900 -0.298 0.000 1.124 453 Y CA -0.481 57.474 58.100 -0.242 0.000 1.243 453 Y CB 0.349 38.554 38.460 -0.426 0.000 1.213 453 Y HN -0.221 nan 8.280 nan 0.000 0.523 454 F N -0.018 120.006 119.950 0.124 0.000 2.368 454 F HA 0.517 5.045 4.527 0.000 0.000 0.315 454 F C 1.458 177.335 175.800 0.128 0.000 1.145 454 F CA -0.740 57.348 58.000 0.148 0.000 1.095 454 F CB 0.093 39.048 39.000 -0.075 0.000 1.286 454 F HN -0.076 nan 8.300 nan 0.000 0.530 455 G N 0.368 109.433 108.800 0.442 0.000 2.647 455 G HA2 0.220 4.180 3.960 0.000 0.000 0.271 455 G HA3 0.220 4.180 3.960 0.000 0.000 0.271 455 G C 0.254 175.375 174.900 0.367 0.000 1.300 455 G CA -0.463 44.850 45.100 0.356 0.000 0.997 455 G HN 0.592 nan 8.290 nan 0.000 0.533 456 K N -0.882 119.671 120.400 0.255 0.000 2.477 456 K HA 0.143 4.463 4.320 0.000 0.000 0.208 456 K C 0.051 176.696 176.600 0.075 0.000 1.117 456 K CA 0.082 56.489 56.287 0.199 0.000 1.039 456 K CB 0.820 33.397 32.500 0.128 0.000 0.937 456 K HN 0.296 nan 8.250 nan 0.000 0.570 457 T N 2.681 117.280 114.554 0.076 0.000 2.770 457 T HA 0.333 4.683 4.350 0.000 0.000 0.297 457 T C -0.194 174.454 174.700 -0.085 0.000 0.997 457 T CA -0.455 61.578 62.100 -0.112 0.000 0.949 457 T CB 1.373 70.087 68.868 -0.255 0.000 0.941 457 T HN 0.056 nan 8.240 nan 0.000 0.457 458 L N 4.621 125.755 121.223 -0.148 0.000 2.360 458 L HA 0.369 4.709 4.340 0.000 0.000 0.276 458 L C -1.026 175.707 176.870 -0.228 0.000 1.121 458 L CA -0.495 54.304 54.840 -0.067 0.000 0.845 458 L CB 0.270 42.282 42.059 -0.079 0.000 1.143 458 L HN 0.673 nan 8.230 nan 0.000 0.452 459 Y N 3.949 124.237 120.300 -0.020 0.000 2.331 459 Y HA 0.436 4.986 4.550 0.000 0.000 0.338 459 Y C 0.117 176.013 175.900 -0.007 0.000 0.976 459 Y CA -0.433 57.623 58.100 -0.073 0.000 1.137 459 Y CB 1.943 40.362 38.460 -0.067 0.000 1.172 459 Y HN 0.347 nan 8.280 nan 0.000 0.478 460 V N 4.343 124.320 119.914 0.106 0.000 2.914 460 V HA 0.678 4.798 4.120 0.000 0.000 0.314 460 V C -2.181 174.035 176.094 0.203 0.000 1.084 460 V CA -0.914 61.464 62.300 0.130 0.000 0.963 460 V CB 2.192 34.051 31.823 0.060 0.000 1.025 460 V HN 0.698 nan 8.190 nan 0.000 0.432 461 Y N 5.479 125.813 120.300 0.057 0.000 2.504 461 Y HA 0.775 5.326 4.550 0.000 0.000 0.344 461 Y C -1.278 174.641 175.900 0.031 0.000 1.023 461 Y CA -0.995 57.131 58.100 0.044 0.000 1.020 461 Y CB 2.148 40.609 38.460 0.001 0.000 1.282 461 Y HN 0.995 nan 8.280 nan 0.000 0.454 462 L N 3.172 124.156 121.223 -0.397 0.000 2.439 462 L HA 0.610 4.951 4.340 0.000 0.000 0.270 462 L C -1.796 174.941 176.870 -0.223 0.000 0.972 462 L CA -0.703 54.040 54.840 -0.161 0.000 0.836 462 L CB 1.989 44.024 42.059 -0.040 0.000 1.255 462 L HN 0.606 nan 8.230 nan 0.000 0.404 463 D N 5.129 125.537 120.400 0.014 0.000 2.313 463 D HA 0.508 5.148 4.640 0.000 0.000 0.239 463 D C -1.927 174.386 176.300 0.022 0.000 1.142 463 D CA -1.614 52.412 54.000 0.043 0.000 0.847 463 D CB 1.793 42.661 40.800 0.113 0.000 1.082 463 D HN 0.459 nan 8.370 nan 0.000 0.480 464 P HA 0.177 nan 4.420 nan 0.000 0.213 464 P C -0.324 176.975 177.300 -0.002 0.000 1.156 464 P CA 0.726 63.829 63.100 0.005 0.000 0.884 464 P CB 0.074 31.769 31.700 -0.008 0.000 0.774 473 S N -0.718 115.029 115.700 0.077 0.000 2.646 473 S HA 0.636 5.106 4.470 0.000 0.000 0.273 473 S C 0.465 175.063 174.600 -0.004 0.000 1.168 473 S CA 0.338 58.596 58.200 0.095 0.000 1.013 473 S CB 1.136 64.361 63.200 0.040 0.000 1.098 473 S HN 1.433 nan 8.310 nan 0.000 0.544 474 G N -0.343 108.348 108.800 -0.183 0.000 2.569 474 G HA2 0.565 4.526 3.960 0.000 0.000 0.300 474 G HA3 0.565 4.526 3.960 0.000 0.000 0.300 474 G C -1.425 173.277 174.900 -0.331 0.000 1.269 474 G CA -0.436 44.204 45.100 -0.768 0.000 0.959 474 G HN 0.610 nan 8.290 nan 0.000 0.478 475 T N 0.015 114.382 114.554 -0.311 0.000 2.795 475 T HA 0.628 4.979 4.350 0.000 0.000 0.282 475 T C 0.366 175.169 174.700 0.172 0.000 0.980 475 T CA -0.088 62.017 62.100 0.008 0.000 1.012 475 T CB 1.504 70.448 68.868 0.127 0.000 0.936 475 T HN 0.786 nan 8.240 nan 0.000 0.457 476 G N 1.370 110.267 108.800 0.162 0.000 2.415 476 G HA2 0.624 4.584 3.960 0.000 0.000 0.327 476 G HA3 0.624 4.584 3.960 0.000 0.000 0.327 476 G C -1.251 173.729 174.900 0.133 0.000 1.182 476 G CA -0.497 44.698 45.100 0.159 0.000 0.924 476 G HN 0.670 nan 8.290 nan 0.000 0.470 477 V N 0.767 120.761 119.914 0.133 0.000 2.623 477 V HA 0.806 4.927 4.120 0.000 0.000 0.304 477 V C -0.051 176.119 176.094 0.126 0.000 1.054 477 V CA -0.732 61.644 62.300 0.126 0.000 0.882 477 V CB 1.473 33.360 31.823 0.107 0.000 1.002 477 V HN 1.221 nan 8.190 nan 0.000 0.424 478 A N 3.467 126.370 122.820 0.139 0.000 2.393 478 A HA 0.988 5.308 4.320 0.000 0.000 0.306 478 A C -0.469 177.197 177.584 0.136 0.000 1.050 478 A CA -0.297 51.815 52.037 0.125 0.000 0.724 478 A CB 1.899 20.956 19.000 0.095 0.000 1.248 478 A HN 1.561 nan 8.150 nan 0.000 0.424 479 A N 1.595 124.498 122.820 0.138 0.000 2.340 479 A HA 0.696 5.016 4.320 0.000 0.000 0.297 479 A C -0.335 177.355 177.584 0.177 0.000 1.195 479 A CA -0.128 52.002 52.037 0.155 0.000 0.769 479 A CB 0.682 19.771 19.000 0.149 0.000 1.163 479 A HN 2.296 nan 8.150 nan 0.000 0.472 480 V N 0.711 120.729 119.914 0.174 0.000 3.001 480 V HA 1.058 5.178 4.120 0.000 0.000 0.314 480 V C -0.024 176.200 176.094 0.217 0.000 1.099 480 V CA 0.156 62.526 62.300 0.116 0.000 0.989 480 V CB 1.778 33.641 31.823 0.068 0.000 1.040 480 V HN 1.579 nan 8.190 nan 0.000 0.434 481 G N 1.168 110.059 108.800 0.152 0.000 2.695 481 G HA2 0.860 4.820 3.960 0.000 0.000 0.290 481 G HA3 0.860 4.820 3.960 0.000 0.000 0.290 481 G C -0.833 174.285 174.900 0.364 0.000 1.410 481 G CA -0.429 44.902 45.100 0.384 0.000 0.844 481 G HN 1.595 nan 8.290 nan 0.000 0.478 482 A N -0.479 122.611 122.820 0.450 0.000 2.293 482 A HA 0.748 5.068 4.320 0.000 0.000 0.302 482 A C -1.360 176.474 177.584 0.417 0.000 1.119 482 A CA -0.496 51.818 52.037 0.461 0.000 0.823 482 A CB 1.009 20.260 19.000 0.417 0.000 1.097 482 A HN 1.455 nan 8.150 nan 0.000 0.491 483 Y N 2.078 122.444 120.300 0.109 0.000 2.386 483 Y HA 0.514 5.064 4.550 0.000 0.000 0.334 483 Y C 0.656 176.426 175.900 -0.217 0.000 1.002 483 Y CA -0.633 57.362 58.100 -0.176 0.000 1.068 483 Y CB 0.991 39.204 38.460 -0.412 0.000 1.203 483 Y HN 1.105 nan 8.280 nan 0.000 0.443 484 R N 1.340 121.263 120.500 -0.961 0.000 3.603 484 R HA -0.290 4.050 4.340 0.000 0.000 0.560 484 R C -0.287 175.696 176.300 -0.529 0.000 0.241 484 R CA 1.816 57.419 56.100 -0.829 0.000 1.735 484 R CB -0.986 28.702 30.300 -1.021 0.000 0.912 484 R HN 0.839 nan 8.270 nan 0.000 0.603 485 H N 1.869 120.825 119.070 -0.190 0.000 2.704 485 H HA 0.250 4.807 4.556 0.000 0.000 0.315 485 H C 0.151 175.368 175.328 -0.186 0.000 1.117 485 H CA 0.437 56.402 56.048 -0.138 0.000 1.129 485 H CB 0.019 29.730 29.762 -0.085 0.000 1.439 485 H HN 0.203 nan 8.280 nan 0.000 0.528 486 Q N -0.198 119.519 119.800 -0.139 0.000 2.544 486 Q HA 0.405 4.745 4.340 0.000 0.000 0.291 486 Q C -1.198 174.679 176.000 -0.205 0.000 1.068 486 Q CA -0.919 54.783 55.803 -0.167 0.000 0.785 486 Q CB 2.362 31.180 28.738 0.134 0.000 1.481 486 Q HN 0.027 nan 8.270 nan 0.000 0.430 487 F N 1.046 121.140 119.950 0.240 0.000 2.482 487 F HA 0.464 4.991 4.527 0.000 0.000 0.331 487 F C -0.404 175.493 175.800 0.162 0.000 1.115 487 F CA -0.852 57.257 58.000 0.182 0.000 0.955 487 F CB 0.904 40.005 39.000 0.168 0.000 1.136 487 F HN 0.164 nan 8.300 nan 0.000 0.452 488 L N 4.909 126.276 121.223 0.240 0.000 2.280 488 L HA 0.459 4.799 4.340 0.000 0.000 0.287 488 L C -0.201 176.515 176.870 -0.257 0.000 1.023 488 L CA -0.520 54.302 54.840 -0.031 0.000 0.819 488 L CB 1.400 43.300 42.059 -0.264 0.000 1.212 488 L HN 0.545 nan 8.230 nan 0.000 0.420 489 I N 3.852 124.402 120.570 -0.033 0.000 2.436 489 I HA -0.046 4.124 4.170 0.000 0.000 0.289 489 I C 0.132 176.210 176.117 -0.064 0.000 1.083 489 I CA 0.153 61.455 61.300 0.002 0.000 1.372 489 I CB 0.546 38.657 38.000 0.186 0.000 1.408 489 I HN 0.586 nan 8.210 nan 0.000 0.516 490 Y N 4.522 124.883 120.300 0.100 0.000 2.481 490 Y HA 0.361 4.911 4.550 0.000 0.000 0.258 490 Y C 1.302 177.239 175.900 0.062 0.000 1.103 490 Y CA -0.433 57.693 58.100 0.044 0.000 1.287 490 Y CB 0.602 39.013 38.460 -0.081 0.000 1.108 490 Y HN 0.558 nan 8.280 nan 0.000 0.529 491 G N 0.186 109.110 108.800 0.207 0.000 2.766 491 G HA2 0.615 4.575 3.960 0.000 0.000 0.297 491 G HA3 0.615 4.575 3.960 0.000 0.000 0.297 491 G C -1.946 173.032 174.900 0.131 0.000 1.431 491 G CA -0.637 44.550 45.100 0.146 0.000 1.042 491 G HN -0.017 nan 8.290 nan 0.000 0.542 492 L N 1.468 122.760 121.223 0.115 0.000 2.436 492 L HA 0.645 4.985 4.340 0.000 0.000 0.268 492 L C -0.777 176.167 176.870 0.123 0.000 0.974 492 L CA -0.925 53.989 54.840 0.123 0.000 0.826 492 L CB 2.554 44.696 42.059 0.137 0.000 1.291 492 L HN 0.381 nan 8.230 nan 0.000 0.406 493 E N 1.617 121.903 120.200 0.143 0.000 2.317 493 E HA 0.433 4.783 4.350 0.000 0.000 0.270 493 E C -1.556 175.192 176.600 0.247 0.000 0.885 493 E CA -0.653 55.851 56.400 0.174 0.000 0.760 493 E CB 3.318 33.111 29.700 0.155 0.000 1.227 493 E HN 0.569 nan 8.360 nan 0.000 0.434 494 H N 1.696 120.850 119.070 0.140 0.000 2.782 494 H HA 0.426 4.982 4.556 0.000 0.000 0.347 494 H C -1.727 173.688 175.328 0.145 0.000 1.038 494 H CA -0.706 55.416 56.048 0.125 0.000 1.255 494 H CB 1.194 31.091 29.762 0.225 0.000 1.623 494 H HN 0.402 nan 8.280 nan 0.000 0.525 495 F N 5.935 125.695 119.950 -0.317 0.000 2.547 495 F HA 0.503 5.030 4.527 0.000 0.000 0.316 495 F C -2.165 173.278 175.800 -0.595 0.000 1.121 495 F CA -0.709 57.131 58.000 -0.267 0.000 0.911 495 F CB 0.923 39.869 39.000 -0.090 0.000 1.179 495 F HN 0.353 nan 8.300 nan 0.000 0.443 496 F N 5.286 124.688 119.950 -0.913 0.000 2.593 496 F HA 0.800 5.327 4.527 0.000 0.000 0.320 496 F C -0.976 174.301 175.800 -0.870 0.000 1.060 496 F CA -0.799 56.756 58.000 -0.742 0.000 0.940 496 F CB 1.931 40.706 39.000 -0.375 0.000 1.268 496 F HN 0.305 nan 8.300 nan 0.000 0.475 503 S N 1.157 116.870 115.700 0.022 0.000 2.513 503 S HA 0.241 4.711 4.470 0.000 0.000 0.276 503 S C 1.306 175.931 174.600 0.041 0.000 1.254 503 S CA 0.498 58.712 58.200 0.023 0.000 1.053 503 S CB 1.065 64.272 63.200 0.012 0.000 0.958 503 S HN 0.208 nan 8.310 nan 0.000 0.491 504 S N 4.422 120.151 115.700 0.048 0.000 2.389 504 S HA -0.237 4.233 4.470 0.000 0.000 0.231 504 S C 1.495 176.142 174.600 0.078 0.000 1.052 504 S CA 1.969 60.215 58.200 0.077 0.000 1.053 504 S CB -0.613 62.618 63.200 0.052 0.000 0.886 504 S HN 0.903 nan 8.310 nan 0.000 0.456 505 E N 0.669 120.893 120.200 0.040 0.000 2.150 505 E HA -0.051 4.299 4.350 0.000 0.000 0.193 505 E C 2.098 178.706 176.600 0.013 0.000 0.985 505 E CA 1.108 57.522 56.400 0.024 0.000 0.814 505 E CB -0.335 29.369 29.700 0.007 0.000 0.752 505 E HN 0.408 nan 8.360 nan 0.000 0.466 506 V N 1.454 121.374 119.914 0.010 0.000 2.407 506 V HA -0.168 3.952 4.120 0.000 0.000 0.245 506 V C 2.347 178.426 176.094 -0.026 0.000 1.041 506 V CA 1.636 63.933 62.300 -0.006 0.000 1.040 506 V CB -0.574 31.245 31.823 -0.006 0.000 0.671 506 V HN 0.278 nan 8.190 nan 0.000 0.455 507 A N 0.377 123.190 122.820 -0.013 0.000 1.855 507 A HA -0.155 4.165 4.320 0.000 0.000 0.215 507 A C 2.182 179.658 177.584 -0.180 0.000 1.191 507 A CA 1.854 53.846 52.037 -0.075 0.000 0.613 507 A CB -0.602 18.425 19.000 0.045 0.000 0.829 507 A HN 0.447 nan 8.150 nan 0.000 0.442 508 I N 0.075 120.609 120.570 -0.059 0.000 2.145 508 I HA -0.387 3.783 4.170 0.000 0.000 0.244 508 I C 2.982 179.051 176.117 -0.079 0.000 1.075 508 I CA 1.419 62.683 61.300 -0.060 0.000 1.332 508 I CB -0.382 37.656 38.000 0.062 0.000 1.033 508 I HN 0.381 nan 8.210 nan 0.000 0.410 509 A N -0.016 122.781 122.820 -0.039 0.000 1.883 509 A HA -0.224 4.096 4.320 0.000 0.000 0.217 509 A C 2.290 179.851 177.584 -0.038 0.000 1.186 509 A CA 1.716 53.743 52.037 -0.017 0.000 0.624 509 A CB -0.488 18.511 19.000 -0.002 0.000 0.822 509 A HN 0.375 nan 8.150 nan 0.000 0.444 510 E N -0.754 119.398 120.200 -0.080 0.000 2.152 510 E HA -0.142 4.208 4.350 0.000 0.000 0.192 510 E C 2.148 178.678 176.600 -0.116 0.000 0.983 510 E CA 1.006 57.351 56.400 -0.092 0.000 0.818 510 E CB -0.666 28.963 29.700 -0.117 0.000 0.758 510 E HN 0.663 nan 8.360 nan 0.000 0.467 511 C N 0.705 119.879 119.300 -0.210 0.000 2.429 511 C HA -0.022 4.438 4.460 0.000 0.000 0.277 511 C C 2.820 177.786 174.990 -0.040 0.000 1.262 511 C CA 1.364 60.249 59.018 -0.221 0.000 1.733 511 C CB -0.880 26.560 27.740 -0.499 0.000 2.010 511 C HN 0.435 nan 8.230 nan 0.000 0.483 512 A N 0.303 123.104 122.820 -0.031 0.000 1.897 512 A HA 0.235 4.555 4.320 0.000 0.000 0.215 512 A C 2.491 180.108 177.584 0.054 0.000 1.181 512 A CA 1.875 53.930 52.037 0.031 0.000 0.620 512 A CB -1.181 17.837 19.000 0.029 0.000 0.821 512 A HN 0.874 nan 8.150 nan 0.000 0.443 513 A N -1.087 121.760 122.820 0.045 0.000 1.972 513 A HA -0.183 4.137 4.320 0.000 0.000 0.219 513 A C 2.002 179.633 177.584 0.079 0.000 1.169 513 A CA 2.113 54.181 52.037 0.053 0.000 0.635 513 A CB -0.788 18.238 19.000 0.042 0.000 0.810 513 A HN 0.710 nan 8.150 nan 0.000 0.446 514 H N -0.814 118.237 119.070 -0.031 0.000 2.357 514 H HA -0.020 4.536 4.556 0.000 0.000 0.301 514 H C 1.937 177.316 175.328 0.085 0.000 1.082 514 H CA 1.905 57.926 56.048 -0.046 0.000 1.342 514 H CB -0.215 29.452 29.762 -0.157 0.000 1.389 514 H HN 0.457 nan 8.280 nan 0.000 0.511 515 M N -0.345 119.349 119.600 0.156 0.000 2.086 515 M HA -0.131 4.349 4.480 0.000 0.000 0.261 515 M C 1.780 178.119 176.300 0.065 0.000 1.067 515 M CA 1.832 57.221 55.300 0.149 0.000 1.116 515 M CB -0.122 32.564 32.600 0.144 0.000 1.348 515 M HN 0.337 nan 8.290 nan 0.000 0.407 516 I N 0.818 121.412 120.570 0.040 0.000 2.163 516 I HA -0.336 3.834 4.170 0.000 0.000 0.243 516 I C 2.207 178.308 176.117 -0.027 0.000 1.085 516 I CA 1.543 62.844 61.300 0.002 0.000 1.347 516 I CB -0.562 37.432 38.000 -0.009 0.000 1.044 516 I HN 0.331 nan 8.210 nan 0.000 0.408 517 I N -0.177 120.373 120.570 -0.032 0.000 2.567 517 I HA -0.204 3.966 4.170 0.000 0.000 0.257 517 I C 2.369 178.445 176.117 -0.067 0.000 1.184 517 I CA 0.935 62.203 61.300 -0.053 0.000 1.451 517 I CB -0.400 37.572 38.000 -0.045 0.000 1.089 517 I HN 0.125 nan 8.210 nan 0.000 0.441 518 S N 0.096 115.761 115.700 -0.058 0.000 2.404 518 S HA -0.023 4.447 4.470 0.000 0.000 0.223 518 S C 2.141 176.721 174.600 -0.034 0.000 1.040 518 S CA 0.510 58.687 58.200 -0.038 0.000 0.957 518 S CB -0.004 63.215 63.200 0.031 0.000 0.826 518 S HN 0.173 nan 8.310 nan 0.000 0.491 519 V N 2.419 122.330 119.914 -0.006 0.000 2.252 519 V HA -0.215 3.905 4.120 0.000 0.000 0.249 519 V C 2.253 178.330 176.094 -0.028 0.000 1.056 519 V CA 1.749 64.062 62.300 0.023 0.000 1.022 519 V CB -0.683 31.143 31.823 0.005 0.000 0.641 519 V HN 0.377 nan 8.190 nan 0.000 0.445 520 L N -0.321 120.845 121.223 -0.095 0.000 2.081 520 L HA -0.231 4.109 4.340 0.000 0.000 0.212 520 L C 2.722 179.489 176.870 -0.171 0.000 1.080 520 L CA 1.997 56.745 54.840 -0.153 0.000 0.754 520 L CB -0.416 41.566 42.059 -0.128 0.000 0.893 520 L HN 0.345 nan 8.230 nan 0.000 0.433 521 S N -0.522 115.096 115.700 -0.137 0.000 2.356 521 S HA -0.137 4.333 4.470 0.000 0.000 0.223 521 S C 1.846 176.321 174.600 -0.208 0.000 1.032 521 S CA 1.169 59.283 58.200 -0.144 0.000 1.005 521 S CB -0.188 62.950 63.200 -0.104 0.000 0.867 521 S HN 0.342 nan 8.310 nan 0.000 0.449 522 L N -0.025 121.039 121.223 -0.265 0.000 2.376 522 L HA 0.008 4.348 4.340 0.000 0.000 0.219 522 L C -0.059 176.322 176.870 -0.815 0.000 1.133 522 L CA 0.826 55.378 54.840 -0.480 0.000 0.816 522 L CB -0.261 41.474 42.059 -0.539 0.000 0.933 522 L HN 0.348 nan 8.230 nan 0.000 0.449 523 H N -1.061 117.758 119.070 -0.418 0.000 2.791 523 H HA 0.181 4.738 4.556 0.000 0.000 0.272 523 H C -1.793 173.072 175.328 -0.771 0.000 1.188 523 H CA -1.671 53.935 56.048 -0.735 0.000 1.436 523 H CB 0.653 29.752 29.762 -1.105 0.000 1.467 523 H HN -0.113 nan 8.280 nan 0.000 0.500 524 P HA -0.134 nan 4.420 nan 0.000 0.241 524 P C 0.736 177.824 177.300 -0.355 0.000 1.191 524 P CA 0.616 63.501 63.100 -0.359 0.000 0.771 524 P CB -0.020 31.524 31.700 -0.259 0.000 0.929 525 Y N -1.022 119.065 120.300 -0.355 0.000 2.516 525 Y HA 0.182 4.732 4.550 0.000 0.000 0.291 525 Y C 1.014 176.825 175.900 -0.148 0.000 1.131 525 Y CA -0.592 57.330 58.100 -0.296 0.000 1.281 525 Y CB -1.502 36.753 38.460 -0.342 0.000 1.013 525 Y HN -0.259 nan 8.280 nan 0.000 0.554 526 L N 3.241 124.209 121.223 -0.426 0.000 2.416 526 L HA 0.114 4.454 4.340 0.000 0.000 0.272 526 L C 0.203 176.980 176.870 -0.155 0.000 1.161 526 L CA 0.258 54.949 54.840 -0.248 0.000 0.845 526 L CB 0.540 42.375 42.059 -0.373 0.000 1.119 526 L HN 0.375 nan 8.230 nan 0.000 0.464 527 D N 1.094 121.439 120.400 -0.093 0.000 2.651 527 D HA 0.125 4.765 4.640 0.000 0.000 0.280 527 D C -0.166 176.083 176.300 -0.084 0.000 1.496 527 D CA -0.203 53.749 54.000 -0.081 0.000 0.792 527 D CB 0.560 41.331 40.800 -0.049 0.000 1.144 527 D HN 0.589 nan 8.370 nan 0.000 0.470 528 E N 0.216 120.347 120.200 -0.115 0.000 2.381 528 E HA 0.413 4.764 4.350 0.000 0.000 0.286 528 E C -1.739 174.733 176.600 -0.213 0.000 0.960 528 E CA -0.643 55.670 56.400 -0.145 0.000 0.793 528 E CB 1.879 31.493 29.700 -0.143 0.000 1.225 528 E HN 0.022 nan 8.360 nan 0.000 0.420 529 L N 3.972 125.060 121.223 -0.226 0.000 2.298 529 L HA 0.557 4.897 4.340 0.000 0.000 0.284 529 L C -0.249 176.383 176.870 -0.396 0.000 1.013 529 L CA -0.563 54.101 54.840 -0.293 0.000 0.824 529 L CB 1.375 43.293 42.059 -0.235 0.000 1.221 529 L HN 0.323 nan 8.230 nan 0.000 0.418 530 R N 4.991 125.141 120.500 -0.583 0.000 2.229 530 R HA 0.648 4.988 4.340 0.000 0.000 0.332 530 R C -1.005 175.000 176.300 -0.493 0.000 0.989 530 R CA -0.493 55.143 56.100 -0.775 0.000 0.842 530 R CB 1.509 30.954 30.300 -1.426 0.000 1.119 530 R HN 0.505 nan 8.270 nan 0.000 0.456 531 I N 1.578 121.972 120.570 -0.294 0.000 2.545 531 I HA 0.486 4.657 4.170 0.000 0.000 0.292 531 I C -0.451 175.796 176.117 0.217 0.000 1.040 531 I CA -0.804 60.407 61.300 -0.150 0.000 1.068 531 I CB 2.279 39.946 38.000 -0.556 0.000 1.251 531 I HN 0.565 nan 8.210 nan 0.000 0.424 532 A N 5.822 128.802 122.820 0.267 0.000 2.335 532 A HA 0.761 5.081 4.320 0.000 0.000 0.304 532 A C -1.055 176.544 177.584 0.024 0.000 1.118 532 A CA -0.494 51.732 52.037 0.315 0.000 0.757 532 A CB 1.266 20.503 19.000 0.396 0.000 1.188 532 A HN 0.409 nan 8.150 nan 0.000 0.460 533 V N 3.023 123.020 119.914 0.138 0.000 2.313 533 V HA 0.229 4.349 4.120 0.000 0.000 0.278 533 V C 0.496 176.615 176.094 0.043 0.000 1.017 533 V CA -0.546 61.763 62.300 0.015 0.000 0.823 533 V CB 1.205 33.109 31.823 0.136 0.000 1.010 533 V HN 0.989 nan 8.190 nan 0.000 0.443 534 E N 3.693 123.784 120.200 -0.182 0.000 2.491 534 E HA 0.075 4.425 4.350 0.000 0.000 0.250 534 E C 1.008 177.627 176.600 0.032 0.000 1.061 534 E CA 0.272 56.649 56.400 -0.039 0.000 0.942 534 E CB 0.576 30.194 29.700 -0.137 0.000 0.957 534 E HN 0.862 nan 8.360 nan 0.000 0.480 535 G N 4.266 113.133 108.800 0.111 0.000 3.820 535 G HA2 -0.046 3.914 3.960 0.000 0.000 0.293 535 G HA3 -0.046 3.914 3.960 0.000 0.000 0.293 535 G C 0.737 175.543 174.900 -0.156 0.000 1.152 535 G CA -0.337 44.681 45.100 -0.137 0.000 0.921 535 G HN 0.538 nan 8.290 nan 0.000 0.544 536 N N 0.383 119.074 118.700 -0.015 0.000 2.188 536 N HA -0.107 4.634 4.740 0.000 0.000 0.184 536 N C 2.448 177.942 175.510 -0.026 0.000 1.018 536 N CA 1.945 55.006 53.050 0.017 0.000 0.858 536 N CB 0.289 38.814 38.487 0.063 0.000 0.989 536 N HN 0.298 nan 8.380 nan 0.000 0.426 537 T N -3.502 111.028 114.554 -0.041 0.000 3.051 537 T HA 0.145 4.495 4.350 0.000 0.000 0.255 537 T C 0.422 175.078 174.700 -0.073 0.000 1.085 537 T CA 0.197 62.272 62.100 -0.043 0.000 1.109 537 T CB 0.122 68.975 68.868 -0.025 0.000 0.921 537 T HN -0.024 nan 8.240 nan 0.000 0.488 538 N N 1.521 120.154 118.700 -0.111 0.000 2.722 538 N HA 0.153 4.894 4.740 0.000 0.000 0.242 538 N C 1.065 176.438 175.510 -0.229 0.000 1.398 538 N CA -0.381 52.587 53.050 -0.137 0.000 0.755 538 N CB 1.050 39.484 38.487 -0.088 0.000 1.268 538 N HN 0.345 nan 8.380 nan 0.000 0.522 539 Q N 0.528 120.097 119.800 -0.384 0.000 2.152 539 Q HA -0.211 4.129 4.340 0.000 0.000 0.206 539 Q C 1.465 177.242 176.000 -0.372 0.000 0.985 539 Q CA 1.810 57.190 55.803 -0.705 0.000 0.863 539 Q CB -0.253 27.771 28.738 -1.188 0.000 0.904 539 Q HN 0.450 nan 8.270 nan 0.000 0.422 540 A N 2.119 124.808 122.820 -0.218 0.000 1.859 540 A HA -0.173 4.148 4.320 0.000 0.000 0.217 540 A C 2.529 180.059 177.584 -0.089 0.000 1.198 540 A CA 2.532 54.500 52.037 -0.116 0.000 0.629 540 A CB -1.193 17.758 19.000 -0.081 0.000 0.830 540 A HN 0.584 nan 8.150 nan 0.000 0.446 541 A N -0.498 122.270 122.820 -0.087 0.000 1.877 541 A HA 0.176 4.496 4.320 0.000 0.000 0.216 541 A C 2.525 180.076 177.584 -0.054 0.000 1.186 541 A CA 2.223 54.225 52.037 -0.058 0.000 0.620 541 A CB -1.120 17.852 19.000 -0.048 0.000 0.822 541 A HN 1.239 nan 8.150 nan 0.000 0.443 542 A N -0.572 122.202 122.820 -0.076 0.000 2.024 542 A HA 0.002 4.322 4.320 0.000 0.000 0.220 542 A C 2.205 179.781 177.584 -0.014 0.000 1.164 542 A CA 1.734 53.746 52.037 -0.041 0.000 0.643 542 A CB -0.869 18.098 19.000 -0.056 0.000 0.806 542 A HN 0.361 nan 8.150 nan 0.000 0.451 543 V N -0.103 119.796 119.914 -0.025 0.000 2.233 543 V HA -0.313 3.807 4.120 0.000 0.000 0.247 543 V C 2.655 178.715 176.094 -0.057 0.000 1.050 543 V CA 2.433 64.723 62.300 -0.015 0.000 1.010 543 V CB -0.754 31.069 31.823 0.001 0.000 0.637 543 V HN 0.572 nan 8.190 nan 0.000 0.444 544 R N -0.556 119.917 120.500 -0.045 0.000 2.091 544 R HA -0.156 4.184 4.340 0.000 0.000 0.238 544 R C 2.216 178.489 176.300 -0.044 0.000 1.136 544 R CA 1.914 57.988 56.100 -0.044 0.000 0.959 544 R CB -0.522 29.761 30.300 -0.030 0.000 0.856 544 R HN 0.464 nan 8.270 nan 0.000 0.437 545 I N 0.597 121.150 120.570 -0.028 0.000 2.163 545 I HA -0.316 3.854 4.170 0.000 0.000 0.243 545 I C 2.650 178.768 176.117 0.001 0.000 1.085 545 I CA 1.337 62.634 61.300 -0.004 0.000 1.347 545 I CB -0.520 37.487 38.000 0.011 0.000 1.044 545 I HN 0.216 nan 8.210 nan 0.000 0.408 546 A N 0.114 122.904 122.820 -0.049 0.000 1.852 546 A HA -0.370 3.951 4.320 0.000 0.000 0.217 546 A C 2.571 179.977 177.584 -0.295 0.000 1.215 546 A CA 2.283 54.186 52.037 -0.223 0.000 0.641 546 A CB -1.624 17.049 19.000 -0.546 0.000 0.838 546 A HN 0.625 nan 8.150 nan 0.000 0.450 547 C N -0.523 118.612 119.300 -0.276 0.000 2.363 547 C HA -0.191 4.270 4.460 0.000 0.000 0.274 547 C C 2.669 177.622 174.990 -0.062 0.000 1.183 547 C CA 1.524 60.438 59.018 -0.174 0.000 1.771 547 C CB -1.665 26.008 27.740 -0.112 0.000 2.059 547 C HN 0.585 nan 8.230 nan 0.000 0.455 548 L N -0.070 121.136 121.223 -0.030 0.000 2.083 548 L HA -0.139 4.201 4.340 0.000 0.000 0.209 548 L C 2.486 179.381 176.870 0.041 0.000 1.083 548 L CA 1.749 56.591 54.840 0.004 0.000 0.752 548 L CB -0.611 41.448 42.059 -0.000 0.000 0.899 548 L HN 0.447 nan 8.230 nan 0.000 0.433 549 I N -0.545 120.076 120.570 0.086 0.000 2.179 549 I HA -0.333 3.837 4.170 0.000 0.000 0.242 549 I C 2.862 179.078 176.117 0.165 0.000 1.088 549 I CA 1.230 62.615 61.300 0.141 0.000 1.357 549 I CB -0.337 37.802 38.000 0.231 0.000 1.051 549 I HN 0.249 nan 8.210 nan 0.000 0.409 550 R N 0.599 121.242 120.500 0.237 0.000 2.083 550 R HA -0.225 4.115 4.340 0.000 0.000 0.237 550 R C 2.385 178.748 176.300 0.105 0.000 1.137 550 R CA 1.654 57.886 56.100 0.220 0.000 0.951 550 R CB -0.254 30.198 30.300 0.253 0.000 0.851 550 R HN 0.387 nan 8.270 nan 0.000 0.434 551 Q N -0.096 119.743 119.800 0.064 0.000 2.047 551 Q HA -0.231 4.109 4.340 0.000 0.000 0.211 551 Q C 2.149 178.169 176.000 0.033 0.000 1.005 551 Q CA 2.701 58.525 55.803 0.036 0.000 0.866 551 Q CB -0.165 28.584 28.738 0.018 0.000 0.938 551 Q HN 0.363 nan 8.270 nan 0.000 0.414 552 S N -0.196 115.525 115.700 0.035 0.000 2.348 552 S HA -0.137 4.333 4.470 0.000 0.000 0.221 552 S C 2.090 176.706 174.600 0.027 0.000 1.033 552 S CA 1.406 59.622 58.200 0.025 0.000 1.010 552 S CB -0.424 62.791 63.200 0.025 0.000 0.891 552 S HN 0.201 nan 8.310 nan 0.000 0.442 553 V N 2.005 121.941 119.914 0.037 0.000 2.287 553 V HA -0.225 3.895 4.120 0.000 0.000 0.248 553 V C 2.337 178.440 176.094 0.014 0.000 1.053 553 V CA 1.770 64.084 62.300 0.023 0.000 1.027 553 V CB -0.675 31.164 31.823 0.027 0.000 0.646 553 V HN 0.525 nan 8.190 nan 0.000 0.447 554 Q N -0.738 119.077 119.800 0.025 0.000 2.432 554 Q HA -0.039 4.302 4.340 0.000 0.000 0.205 554 Q C 2.335 178.341 176.000 0.010 0.000 0.945 554 Q CA 1.029 56.843 55.803 0.018 0.000 0.924 554 Q CB 0.048 28.804 28.738 0.031 0.000 1.016 554 Q HN 0.631 nan 8.270 nan 0.000 0.503 555 S N 0.281 115.987 115.700 0.010 0.000 2.377 555 S HA -0.067 4.403 4.470 0.000 0.000 0.223 555 S C 2.081 176.680 174.600 -0.001 0.000 1.030 555 S CA 0.820 59.022 58.200 0.004 0.000 0.970 555 S CB 0.008 63.211 63.200 0.005 0.000 0.830 555 S HN 0.225 nan 8.310 nan 0.000 0.473 556 S N 0.093 115.792 115.700 -0.001 0.000 2.355 556 S HA 0.031 4.501 4.470 0.000 0.000 0.222 556 S C 1.017 175.607 174.600 -0.016 0.000 1.031 556 S CA 1.060 59.255 58.200 -0.008 0.000 0.993 556 S CB 0.015 63.211 63.200 -0.007 0.000 0.859 556 S HN 0.570 nan 8.310 nan 0.000 0.453 557 T N -0.225 114.318 114.554 -0.017 0.000 2.889 557 T HA 0.499 4.850 4.350 0.000 0.000 0.315 557 T C -1.970 172.715 174.700 -0.025 0.000 1.291 557 T CA -0.693 61.390 62.100 -0.027 0.000 1.028 557 T CB 1.180 70.023 68.868 -0.041 0.000 1.235 557 T HN 0.050 nan 8.240 nan 0.000 0.491 558 L N 5.082 126.287 121.223 -0.030 0.000 2.283 558 L HA 0.812 5.152 4.340 0.000 0.000 0.287 558 L C -0.717 176.133 176.870 -0.033 0.000 1.073 558 L CA 0.131 54.956 54.840 -0.025 0.000 0.822 558 L CB -0.148 41.897 42.059 -0.024 0.000 1.186 558 L HN 0.671 nan 8.230 nan 0.000 0.436 559 I N 3.363 123.917 120.570 -0.027 0.000 2.947 559 I HA 0.315 4.485 4.170 0.000 0.000 0.301 559 I C -0.707 175.393 176.117 -0.028 0.000 1.453 559 I CA -0.943 60.334 61.300 -0.038 0.000 0.984 559 I CB 1.779 39.745 38.000 -0.057 0.000 1.333 559 I HN 0.477 nan 8.210 nan 0.000 0.475 560 R N 3.040 123.517 120.500 -0.038 0.000 2.537 560 R HA 0.442 4.782 4.340 0.000 0.000 0.280 560 R C -1.322 174.952 176.300 -0.044 0.000 1.058 560 R CA -0.114 55.968 56.100 -0.031 0.000 1.057 560 R CB 0.739 31.012 30.300 -0.045 0.000 0.973 560 R HN 0.315 nan 8.270 nan 0.000 0.438 561 V N 5.317 125.226 119.914 -0.007 0.000 2.509 561 V HA 0.243 4.363 4.120 0.000 0.000 0.289 561 V C -0.828 175.297 176.094 0.051 0.000 1.026 561 V CA -0.822 61.464 62.300 -0.024 0.000 0.872 561 V CB 1.299 33.143 31.823 0.034 0.000 1.017 561 V HN 0.464 nan 8.190 nan 0.000 0.436 562 L N 4.524 125.728 121.223 -0.033 0.000 2.334 562 L HA 0.745 5.085 4.340 0.000 0.000 0.272 562 L C -0.571 176.344 176.870 0.074 0.000 1.020 562 L CA -0.157 54.763 54.840 0.134 0.000 0.812 562 L CB 1.428 43.561 42.059 0.123 0.000 1.264 562 L HN 0.396 nan 8.230 nan 0.000 0.439 563 F N -0.130 120.013 119.950 0.322 0.000 2.577 563 F HA 0.347 4.874 4.527 0.000 0.000 0.318 563 F C -0.492 175.527 175.800 0.365 0.000 1.065 563 F CA -0.698 57.467 58.000 0.276 0.000 0.929 563 F CB 1.372 40.374 39.000 0.004 0.000 1.237 563 F HN 0.250 nan 8.300 nan 0.000 0.468 564 Y N 3.782 124.314 120.300 0.386 0.000 2.637 564 Y HA 0.105 4.655 4.550 0.000 0.000 0.350 564 Y C -0.048 175.784 175.900 -0.114 0.000 1.069 564 Y CA 0.065 58.168 58.100 0.006 0.000 1.397 564 Y CB -0.494 37.948 38.460 -0.030 0.000 1.163 564 Y HN 0.341 nan 8.280 nan 0.000 0.527 565 H N 4.641 123.455 119.070 -0.427 0.000 2.594 565 H HA 0.247 4.803 4.556 0.000 0.000 0.304 565 H C -0.014 174.972 175.328 -0.569 0.000 1.068 565 H CA -0.128 55.701 56.048 -0.364 0.000 1.308 565 H CB 0.987 30.622 29.762 -0.211 0.000 1.409 565 H HN 0.633 nan 8.280 nan 0.000 0.460 566 T N 1.559 115.826 114.554 -0.478 0.000 2.863 566 T HA 0.325 4.675 4.350 0.000 0.000 0.285 566 T C -2.903 171.573 174.700 -0.373 0.000 1.009 566 T CA -2.439 59.380 62.100 -0.469 0.000 0.989 566 T CB 2.360 70.930 68.868 -0.496 0.000 1.004 566 T HN 0.262 nan 8.240 nan 0.000 0.455 567 P HA 0.226 nan 4.420 nan 0.000 0.271 567 P C -0.388 176.856 177.300 -0.094 0.000 1.226 567 P CA 0.124 63.155 63.100 -0.114 0.000 0.765 567 P CB 0.738 32.414 31.700 -0.040 0.000 0.835 568 D N 1.815 122.187 120.400 -0.047 0.000 2.425 568 D HA 0.012 4.652 4.640 0.000 0.000 0.274 568 D C 1.488 177.762 176.300 -0.043 0.000 1.242 568 D CA -0.116 53.901 54.000 0.029 0.000 1.060 568 D CB 0.563 41.423 40.800 0.099 0.000 1.112 568 D HN 0.288 nan 8.370 nan 0.000 0.561 569 Q N -1.203 118.582 119.800 -0.024 0.000 2.187 569 Q HA -0.048 4.292 4.340 0.000 0.000 0.199 569 Q C 0.591 176.500 176.000 -0.150 0.000 0.957 569 Q CA 0.951 56.696 55.803 -0.098 0.000 0.857 569 Q CB 0.059 28.777 28.738 -0.033 0.000 0.929 569 Q HN 0.384 nan 8.270 nan 0.000 0.453 570 N N -0.138 118.526 118.700 -0.061 0.000 2.362 570 N HA 0.035 4.775 4.740 0.000 0.000 0.204 570 N C -1.184 174.362 175.510 0.059 0.000 1.166 570 N CA 0.193 53.237 53.050 -0.009 0.000 0.831 570 N CB 0.075 38.577 38.487 0.025 0.000 1.008 570 N HN 0.229 nan 8.380 nan 0.000 0.472 571 H N -0.122 118.954 119.070 0.011 0.000 2.765 571 H HA -0.133 4.423 4.556 0.000 0.000 0.332 571 H C -0.750 174.573 175.328 -0.008 0.000 1.180 571 H CA 0.362 56.409 56.048 -0.002 0.000 1.142 571 H CB -0.908 28.852 29.762 -0.004 0.000 1.576 571 H HN 0.232 nan 8.280 nan 0.000 0.420 572 I N 0.790 121.399 120.570 0.066 0.000 2.680 572 I HA 0.187 4.357 4.170 0.000 0.000 0.291 572 I C -0.603 175.520 176.117 0.010 0.000 1.244 572 I CA -0.661 60.662 61.300 0.039 0.000 1.042 572 I CB 1.639 39.664 38.000 0.041 0.000 1.277 572 I HN 0.138 nan 8.210 nan 0.000 0.423 573 E N 6.998 127.198 120.200 -0.001 0.000 2.324 573 E HA 0.256 4.606 4.350 0.000 0.000 0.271 573 E C -0.666 175.972 176.600 0.063 0.000 1.028 573 E CA -0.132 56.263 56.400 -0.007 0.000 0.890 573 E CB 1.022 30.708 29.700 -0.023 0.000 1.004 573 E HN 0.453 nan 8.360 nan 0.000 0.431 574 Q N 2.615 122.411 119.800 -0.006 0.000 2.484 574 Q HA 0.365 4.706 4.340 0.000 0.000 0.285 574 Q C -2.260 173.605 176.000 -0.225 0.000 1.097 574 Q CA -1.949 53.846 55.803 -0.014 0.000 0.802 574 Q CB 2.062 30.828 28.738 0.047 0.000 1.444 574 Q HN 0.227 nan 8.270 nan 0.000 0.429 575 P HA 0.144 nan 4.420 nan 0.000 0.228 575 P C -0.935 176.354 177.300 -0.019 0.000 1.764 575 P CA 0.102 62.938 63.100 -0.439 0.000 0.929 575 P CB -0.717 30.688 31.700 -0.492 0.000 1.675 576 F N -1.564 118.372 119.950 -0.023 0.000 2.546 576 F HA 0.639 5.166 4.527 0.000 0.000 0.320 576 F C -1.003 174.939 175.800 0.237 0.000 1.076 576 F CA -2.160 55.900 58.000 0.099 0.000 0.928 576 F CB 0.945 39.979 39.000 0.056 0.000 1.189 576 F HN -0.256 nan 8.300 nan 0.000 0.465 577 Y N 5.011 125.535 120.300 0.373 0.000 2.350 577 Y HA 0.412 4.962 4.550 0.000 0.000 0.340 577 Y C -0.823 175.302 175.900 0.374 0.000 1.006 577 Y CA -1.623 56.675 58.100 0.331 0.000 1.166 577 Y CB 1.066 39.584 38.460 0.096 0.000 1.168 577 Y HN 0.769 nan 8.280 nan 0.000 0.502 578 L N 9.283 130.879 121.223 0.620 0.000 2.259 578 L HA 0.322 4.662 4.340 0.000 0.000 0.288 578 L C -0.757 176.468 176.870 0.592 0.000 1.051 578 L CA -0.170 54.997 54.840 0.544 0.000 0.824 578 L CB 0.504 42.807 42.059 0.407 0.000 1.206 578 L HN 0.786 nan 8.230 nan 0.000 0.429 579 M N 4.614 124.515 119.600 0.502 0.000 2.233 579 M HA 0.483 4.963 4.480 0.000 0.000 0.355 579 M C 0.091 176.523 176.300 0.220 0.000 1.191 579 M CA 0.189 55.719 55.300 0.383 0.000 1.101 579 M CB 1.520 34.143 32.600 0.038 0.000 1.592 579 M HN 0.760 nan 8.290 nan 0.000 0.461 580 G N 3.563 112.478 108.800 0.193 0.000 3.364 580 G HA2 0.047 4.007 3.960 0.000 0.000 0.137 580 G HA3 0.047 4.007 3.960 0.000 0.000 0.137 580 G C 0.429 175.378 174.900 0.081 0.000 1.298 580 G CA -0.263 44.906 45.100 0.115 0.000 1.341 580 G HN 0.578 nan 8.290 nan 0.000 0.718 581 R N 1.026 121.580 120.500 0.091 0.000 2.236 581 R HA 0.177 4.518 4.340 0.000 0.000 0.208 581 R C 1.589 177.929 176.300 0.066 0.000 1.036 581 R CA 1.303 57.444 56.100 0.068 0.000 1.001 581 R CB -0.300 30.042 30.300 0.071 0.000 0.896 581 R HN 0.345 nan 8.270 nan 0.000 0.464 582 D N -0.115 120.344 120.400 0.100 0.000 2.183 582 D HA -0.133 4.508 4.640 0.000 0.000 0.203 582 D C 1.461 177.713 176.300 -0.080 0.000 0.969 582 D CA 0.668 54.719 54.000 0.086 0.000 0.842 582 D CB -0.019 40.932 40.800 0.251 0.000 0.957 582 D HN 0.009 nan 8.370 nan 0.000 0.484 583 K N 1.120 121.482 120.400 -0.063 0.000 2.052 583 K HA -0.265 4.055 4.320 0.000 0.000 0.215 583 K C 1.915 178.417 176.600 -0.162 0.000 1.053 583 K CA 1.651 57.856 56.287 -0.136 0.000 0.934 583 K CB -0.398 32.053 32.500 -0.080 0.000 0.717 583 K HN 0.109 nan 8.250 nan 0.000 0.450 584 A N 1.750 124.514 122.820 -0.094 0.000 1.859 584 A HA -0.202 4.118 4.320 0.000 0.000 0.217 584 A C 2.428 179.953 177.584 -0.098 0.000 1.198 584 A CA 1.894 53.887 52.037 -0.074 0.000 0.629 584 A CB -0.799 18.181 19.000 -0.032 0.000 0.830 584 A HN 0.373 nan 8.150 nan 0.000 0.446 585 L N -1.034 120.123 121.223 -0.109 0.000 2.013 585 L HA -0.274 4.066 4.340 0.000 0.000 0.212 585 L C 3.157 179.873 176.870 -0.257 0.000 1.073 585 L CA 1.539 56.310 54.840 -0.115 0.000 0.753 585 L CB -0.985 41.048 42.059 -0.044 0.000 0.890 585 L HN 0.518 nan 8.230 nan 0.000 0.432 586 A N -0.326 122.154 122.820 -0.567 0.000 1.908 586 A HA -0.161 4.159 4.320 0.000 0.000 0.218 586 A C 2.324 179.755 177.584 -0.255 0.000 1.181 586 A CA 1.999 53.595 52.037 -0.735 0.000 0.627 586 A CB -0.744 17.715 19.000 -0.901 0.000 0.818 586 A HN 0.239 nan 8.150 nan 0.000 0.445 587 V N -0.075 119.733 119.914 -0.178 0.000 2.283 587 V HA -0.173 3.947 4.120 0.000 0.000 0.243 587 V C 2.494 178.609 176.094 0.034 0.000 1.039 587 V CA 2.151 64.414 62.300 -0.062 0.000 1.016 587 V CB -0.708 31.069 31.823 -0.077 0.000 0.650 587 V HN 0.723 nan 8.190 nan 0.000 0.449 588 E N -0.032 120.167 120.200 -0.001 0.000 2.401 588 E HA -0.229 4.121 4.350 0.000 0.000 0.199 588 E C 2.045 178.675 176.600 0.051 0.000 1.023 588 E CA 1.289 57.705 56.400 0.026 0.000 0.859 588 E CB -0.129 29.576 29.700 0.008 0.000 0.780 588 E HN 0.673 nan 8.360 nan 0.000 0.523 589 Q N -1.465 118.372 119.800 0.062 0.000 2.200 589 Q HA 0.011 4.351 4.340 0.000 0.000 0.197 589 Q C 1.789 177.884 176.000 0.159 0.000 0.953 589 Q CA 0.735 56.601 55.803 0.106 0.000 0.851 589 Q CB -0.203 28.614 28.738 0.131 0.000 0.938 589 Q HN 0.431 nan 8.270 nan 0.000 0.488 590 F N 1.419 121.393 119.950 0.040 0.000 2.046 590 F HA -0.267 4.260 4.527 0.000 0.000 0.297 590 F C 1.849 177.707 175.800 0.097 0.000 1.123 590 F CA 1.666 59.710 58.000 0.073 0.000 1.199 590 F CB -0.387 38.610 39.000 -0.005 0.000 0.972 590 F HN 0.053 nan 8.300 nan 0.000 0.474 591 I N 0.057 120.708 120.570 0.135 0.000 2.130 591 I HA -0.497 3.673 4.170 0.000 0.000 0.241 591 I C 2.807 178.906 176.117 -0.030 0.000 1.023 591 I CA 2.113 63.420 61.300 0.012 0.000 1.293 591 I CB -0.937 37.111 38.000 0.081 0.000 1.001 591 I HN 0.414 nan 8.210 nan 0.000 0.407 592 S N 0.272 115.981 115.700 0.015 0.000 2.355 592 S HA -0.158 4.312 4.470 0.000 0.000 0.222 592 S C 2.153 176.773 174.600 0.033 0.000 1.031 592 S CA 1.131 59.348 58.200 0.028 0.000 0.993 592 S CB -0.210 63.014 63.200 0.039 0.000 0.859 592 S HN 0.299 nan 8.310 nan 0.000 0.453 593 R N -0.859 119.660 120.500 0.032 0.000 2.127 593 R HA -0.046 4.294 4.340 0.000 0.000 0.238 593 R C 2.068 178.384 176.300 0.028 0.000 1.134 593 R CA 1.746 57.894 56.100 0.080 0.000 0.975 593 R CB -0.468 29.892 30.300 0.100 0.000 0.865 593 R HN 0.555 nan 8.270 nan 0.000 0.447 594 F N 1.743 121.481 119.950 -0.353 0.000 2.074 594 F HA -0.128 4.399 4.527 0.000 0.000 0.293 594 F C 1.958 177.615 175.800 -0.239 0.000 1.116 594 F CA 1.389 59.103 58.000 -0.476 0.000 1.212 594 F CB -0.248 38.203 39.000 -0.914 0.000 0.998 594 F HN -0.065 nan 8.300 nan 0.000 0.471 595 N N 0.077 118.765 118.700 -0.021 0.000 2.272 595 N HA -0.150 4.590 4.740 0.000 0.000 0.185 595 N C 1.660 177.100 175.510 -0.117 0.000 1.014 595 N CA 1.496 54.520 53.050 -0.043 0.000 0.870 595 N CB -0.418 38.084 38.487 0.025 0.000 0.975 595 N HN 0.223 nan 8.380 nan 0.000 0.433 596 S N -0.626 115.023 115.700 -0.086 0.000 2.593 596 S HA 0.217 4.687 4.470 0.000 0.000 0.217 596 S C 0.756 175.170 174.600 -0.311 0.000 0.966 596 S CA 0.245 58.384 58.200 -0.102 0.000 0.914 596 S CB 0.233 63.481 63.200 0.081 0.000 0.776 596 S HN 0.535 nan 8.310 nan 0.000 0.523 597 G N 0.742 109.330 108.800 -0.353 0.000 2.540 597 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 597 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 597 G C -0.141 174.443 174.900 -0.527 0.000 0.993 597 G CA -0.137 44.708 45.100 -0.426 0.000 1.327 597 G HN 0.565 nan 8.290 nan 0.000 0.485 598 Y N 0.010 120.216 120.300 -0.157 0.000 2.449 598 Y HA 0.281 4.832 4.550 0.000 0.000 0.278 598 Y C 1.272 177.154 175.900 -0.030 0.000 1.066 598 Y CA -0.628 57.395 58.100 -0.127 0.000 1.166 598 Y CB 0.692 39.042 38.460 -0.182 0.000 1.346 598 Y HN 0.437 nan 8.280 nan 0.000 0.562 599 I N 2.566 123.247 120.570 0.184 0.000 2.321 599 I HA 0.306 4.476 4.170 0.000 0.000 0.291 599 I C -0.444 175.907 176.117 0.391 0.000 0.998 599 I CA -0.431 61.072 61.300 0.338 0.000 1.227 599 I CB 0.824 39.051 38.000 0.377 0.000 1.368 599 I HN -0.022 nan 8.210 nan 0.000 0.466 600 K N 4.166 124.826 120.400 0.433 0.000 2.422 600 K HA 0.735 5.055 4.320 0.000 0.000 0.251 600 K C -0.656 176.118 176.600 0.290 0.000 0.933 600 K CA -0.680 55.822 56.287 0.360 0.000 0.798 600 K CB 3.364 36.012 32.500 0.248 0.000 1.238 600 K HN 0.686 nan 8.250 nan 0.000 0.428 601 A N 1.282 124.112 122.820 0.016 0.000 2.304 601 A HA 0.434 4.755 4.320 0.000 0.000 0.271 601 A C 0.262 177.872 177.584 0.042 0.000 1.091 601 A CA -0.257 51.765 52.037 -0.025 0.000 0.812 601 A CB 0.394 19.232 19.000 -0.269 0.000 1.056 601 A HN 0.722 nan 8.150 nan 0.000 0.489 602 S N 0.385 116.142 115.700 0.095 0.000 2.654 602 S HA 0.318 4.788 4.470 0.000 0.000 0.283 602 S C 0.741 175.410 174.600 0.115 0.000 1.180 602 S CA -0.042 58.257 58.200 0.166 0.000 1.021 602 S CB 1.376 64.748 63.200 0.286 0.000 1.018 602 S HN 0.769 nan 8.310 nan 0.000 0.532 603 Q N 0.554 120.425 119.800 0.119 0.000 2.079 603 Q HA -0.106 4.235 4.340 0.000 0.000 0.200 603 Q C 1.010 177.058 176.000 0.079 0.000 0.974 603 Q CA 1.657 57.503 55.803 0.071 0.000 0.840 603 Q CB -0.069 28.706 28.738 0.062 0.000 0.898 603 Q HN 0.873 nan 8.270 nan 0.000 0.430 604 E N 1.251 121.526 120.200 0.125 0.000 2.338 604 E HA 0.057 4.407 4.350 0.000 0.000 0.231 604 E C -0.421 176.263 176.600 0.140 0.000 1.231 604 E CA -0.371 56.091 56.400 0.102 0.000 1.490 604 E CB -0.487 29.259 29.700 0.077 0.000 1.360 604 E HN 0.262 nan 8.360 nan 0.000 0.435 605 L N 0.056 121.353 121.223 0.125 0.000 2.367 605 L HA 0.274 4.614 4.340 0.000 0.000 0.275 605 L C -0.549 176.348 176.870 0.044 0.000 1.129 605 L CA -0.846 54.071 54.840 0.129 0.000 0.839 605 L CB 1.154 43.287 42.059 0.124 0.000 1.133 605 L HN -0.097 nan 8.230 nan 0.000 0.453 606 V N 4.605 124.536 119.914 0.028 0.000 2.498 606 V HA 0.569 4.689 4.120 0.000 0.000 0.279 606 V C 0.559 176.580 176.094 -0.121 0.000 1.048 606 V CA 0.057 62.290 62.300 -0.111 0.000 0.967 606 V CB 0.823 32.593 31.823 -0.088 0.000 0.988 606 V HN 0.964 nan 8.190 nan 0.000 0.473 607 S N 3.477 119.030 115.700 -0.245 0.000 2.387 607 S HA 0.376 4.846 4.470 0.000 0.000 0.211 607 S C -0.046 174.468 174.600 -0.143 0.000 1.055 607 S CA -0.562 57.566 58.200 -0.120 0.000 1.133 607 S CB 0.249 63.442 63.200 -0.013 0.000 1.235 607 S HN 0.567 nan 8.310 nan 0.000 0.425 608 Y N 2.102 122.457 120.300 0.091 0.000 2.509 608 Y HA -0.060 4.490 4.550 0.000 0.000 0.293 608 Y C 2.773 178.730 175.900 0.096 0.000 1.133 608 Y CA 1.386 59.550 58.100 0.106 0.000 1.283 608 Y CB 0.002 38.568 38.460 0.177 0.000 1.001 608 Y HN 0.784 nan 8.280 nan 0.000 0.555 609 T N -2.737 111.946 114.554 0.214 0.000 2.953 609 T HA 0.005 4.356 4.350 0.000 0.000 0.247 609 T C 1.653 176.420 174.700 0.111 0.000 1.029 609 T CA 0.909 63.125 62.100 0.193 0.000 1.144 609 T CB -0.567 68.447 68.868 0.242 0.000 0.870 609 T HN 0.302 nan 8.240 nan 0.000 0.446 610 I N 0.659 121.259 120.570 0.050 0.000 2.703 610 I HA 0.195 4.365 4.170 0.000 0.000 0.259 610 I C 2.724 178.843 176.117 0.002 0.000 1.151 610 I CA 0.578 61.852 61.300 -0.044 0.000 1.470 610 I CB -0.358 37.551 38.000 -0.152 0.000 1.112 610 I HN 0.137 nan 8.210 nan 0.000 0.437 611 K N 1.701 122.109 120.400 0.013 0.000 2.209 611 K HA -0.047 4.273 4.320 0.000 0.000 0.204 611 K C 1.894 178.506 176.600 0.019 0.000 1.048 611 K CA 0.994 57.287 56.287 0.010 0.000 0.940 611 K CB 0.093 32.574 32.500 -0.031 0.000 0.729 611 K HN 0.326 nan 8.250 nan 0.000 0.451 612 L N 0.214 121.454 121.223 0.029 0.000 2.599 612 L HA 0.003 4.343 4.340 0.000 0.000 0.230 612 L C 1.102 177.969 176.870 -0.005 0.000 1.141 612 L CA 0.400 55.254 54.840 0.023 0.000 0.877 612 L CB 0.245 42.331 42.059 0.045 0.000 1.009 612 L HN 0.146 nan 8.230 nan 0.000 0.447 613 S N -3.063 112.625 115.700 -0.020 0.000 2.882 613 S HA 0.252 4.722 4.470 0.000 0.000 0.258 613 S C 0.355 174.805 174.600 -0.250 0.000 1.081 613 S CA -0.242 57.893 58.200 -0.109 0.000 0.886 613 S CB 0.861 64.025 63.200 -0.061 0.000 0.855 613 S HN 0.326 nan 8.310 nan 0.000 0.467 614 H N 0.632 119.709 119.070 0.012 0.000 2.931 614 H HA 0.372 4.928 4.556 0.000 0.000 0.331 614 H C -1.622 173.734 175.328 0.047 0.000 1.273 614 H CA -0.709 55.370 56.048 0.052 0.000 1.171 614 H CB 1.326 31.149 29.762 0.102 0.000 1.898 614 H HN 0.134 nan 8.280 nan 0.000 0.562 615 D N 1.623 122.165 120.400 0.236 0.000 2.325 615 D HA 0.125 4.765 4.640 0.000 0.000 0.251 615 D C -1.720 174.689 176.300 0.183 0.000 1.196 615 D CA -1.968 52.125 54.000 0.156 0.000 0.866 615 D CB 1.241 42.117 40.800 0.126 0.000 1.101 615 D HN 0.019 nan 8.370 nan 0.000 0.476 616 P HA -0.246 nan 4.420 nan 0.000 0.219 616 P C 1.452 178.884 177.300 0.219 0.000 1.158 616 P CA 1.090 64.286 63.100 0.159 0.000 0.895 616 P CB 0.150 31.915 31.700 0.107 0.000 0.792 617 I N -0.684 119.982 120.570 0.160 0.000 2.202 617 I HA -0.155 4.015 4.170 0.000 0.000 0.242 617 I C 2.307 178.551 176.117 0.211 0.000 1.091 617 I CA 1.361 62.764 61.300 0.173 0.000 1.368 617 I CB -1.794 36.213 38.000 0.012 0.000 1.058 617 I HN 0.061 nan 8.210 nan 0.000 0.410 618 E N -0.016 120.286 120.200 0.169 0.000 2.085 618 E HA -0.287 4.063 4.350 0.000 0.000 0.194 618 E C 2.238 178.911 176.600 0.121 0.000 0.994 618 E CA 1.562 58.052 56.400 0.149 0.000 0.801 618 E CB -0.366 29.419 29.700 0.142 0.000 0.743 618 E HN 0.485 nan 8.360 nan 0.000 0.453 619 Y N 0.741 121.046 120.300 0.008 0.000 2.081 619 Y HA -0.308 4.242 4.550 0.000 0.000 0.280 619 Y C 2.176 178.059 175.900 -0.028 0.000 1.163 619 Y CA 1.544 59.592 58.100 -0.086 0.000 1.135 619 Y CB -0.238 38.189 38.460 -0.055 0.000 0.970 619 Y HN 0.107 nan 8.280 nan 0.000 0.498 620 L N -0.013 121.283 121.223 0.121 0.000 2.042 620 L HA -0.245 4.095 4.340 0.000 0.000 0.210 620 L C 2.125 178.966 176.870 -0.047 0.000 1.076 620 L CA 1.626 56.489 54.840 0.040 0.000 0.749 620 L CB -1.129 41.057 42.059 0.211 0.000 0.893 620 L HN 0.339 nan 8.230 nan 0.000 0.432 621 L N -0.399 120.850 121.223 0.043 0.000 2.079 621 L HA -0.236 4.104 4.340 0.000 0.000 0.210 621 L C 2.559 179.376 176.870 -0.088 0.000 1.081 621 L CA 1.752 56.598 54.840 0.011 0.000 0.752 621 L CB -1.213 40.911 42.059 0.109 0.000 0.896 621 L HN 0.453 nan 8.230 nan 0.000 0.433 622 E N -0.899 119.220 120.200 -0.136 0.000 2.219 622 E HA -0.252 4.098 4.350 0.000 0.000 0.198 622 E C 2.168 178.643 176.600 -0.209 0.000 0.998 622 E CA 1.178 57.472 56.400 -0.177 0.000 0.818 622 E CB 0.094 29.649 29.700 -0.241 0.000 0.741 622 E HN 0.576 nan 8.360 nan 0.000 0.477 623 Q N -0.524 119.126 119.800 -0.251 0.000 2.324 623 Q HA 0.055 4.395 4.340 0.000 0.000 0.207 623 Q C 2.234 178.097 176.000 -0.228 0.000 0.928 623 Q CA 0.274 55.928 55.803 -0.248 0.000 0.890 623 Q CB 0.296 28.860 28.738 -0.291 0.000 1.001 623 Q HN 0.319 nan 8.270 nan 0.000 0.517 624 I N 1.062 121.497 120.570 -0.224 0.000 2.163 624 I HA -0.330 3.840 4.170 0.000 0.000 0.243 624 I C 2.471 178.467 176.117 -0.202 0.000 1.085 624 I CA 1.295 62.451 61.300 -0.240 0.000 1.347 624 I CB -0.291 37.521 38.000 -0.314 0.000 1.044 624 I HN 0.285 nan 8.210 nan 0.000 0.408 625 Q N 0.672 120.374 119.800 -0.163 0.000 2.325 625 Q HA -0.247 4.093 4.340 0.000 0.000 0.211 625 Q C 1.672 177.571 176.000 -0.169 0.000 0.988 625 Q CA 1.525 57.252 55.803 -0.126 0.000 0.887 625 Q CB 0.005 28.686 28.738 -0.094 0.000 0.915 625 Q HN 0.481 nan 8.270 nan 0.000 0.440 626 N N -0.749 117.822 118.700 -0.214 0.000 2.282 626 N HA 0.081 4.822 4.740 0.000 0.000 0.185 626 N C -0.098 175.172 175.510 -0.399 0.000 1.099 626 N CA -0.070 52.810 53.050 -0.284 0.000 0.878 626 N CB 0.306 38.664 38.487 -0.214 0.000 0.993 626 N HN 0.217 nan 8.380 nan 0.000 0.481 627 L N 1.822 122.868 121.223 -0.296 0.000 2.581 627 L HA -0.158 4.182 4.340 0.000 0.000 0.299 627 L C -0.326 176.378 176.870 -0.276 0.000 1.261 627 L CA 1.108 55.807 54.840 -0.234 0.000 0.866 627 L CB 0.146 42.128 42.059 -0.129 0.000 1.113 627 L HN 0.220 nan 8.230 nan 0.000 0.514 628 H N 2.257 121.297 119.070 -0.050 0.000 3.046 628 H HA 0.277 4.834 4.556 0.000 0.000 0.361 628 H C 0.048 175.355 175.328 -0.034 0.000 1.235 628 H CA -0.814 55.213 56.048 -0.035 0.000 1.146 628 H CB 1.573 31.316 29.762 -0.031 0.000 1.859 628 H HN 0.469 nan 8.280 nan 0.000 0.548 629 R N 0.537 121.098 120.500 0.103 0.000 2.062 629 R HA 0.183 4.523 4.340 0.000 0.000 0.229 629 R C -0.199 176.109 176.300 0.014 0.000 1.128 629 R CA 1.159 57.281 56.100 0.037 0.000 0.960 629 R CB 0.326 30.634 30.300 0.014 0.000 0.855 629 R HN 0.383 nan 8.270 nan 0.000 0.432 647 R N 1.939 122.442 120.500 0.005 0.000 2.408 647 R HA 0.464 4.804 4.340 0.000 0.000 0.308 647 R C -1.210 175.092 176.300 0.003 0.000 1.210 647 R CA -0.181 55.923 56.100 0.007 0.000 1.115 647 R CB -0.540 29.763 30.300 0.005 0.000 1.127 647 R HN 0.421 nan 8.270 nan 0.000 0.523 648 I N -0.658 119.916 120.570 0.007 0.000 2.714 648 I HA 0.327 4.497 4.170 0.000 0.000 0.274 648 I C -0.373 175.756 176.117 0.019 0.000 1.261 648 I CA -0.570 60.727 61.300 -0.005 0.000 1.008 648 I CB 1.933 39.910 38.000 -0.037 0.000 1.289 648 I HN 0.051 nan 8.210 nan 0.000 0.529 649 S N 3.340 119.084 115.700 0.073 0.000 2.737 649 S HA 0.008 4.479 4.470 0.000 0.000 0.315 649 S C 0.751 175.394 174.600 0.073 0.000 1.236 649 S CA 0.720 59.013 58.200 0.155 0.000 1.093 649 S CB 0.047 63.455 63.200 0.346 0.000 0.832 649 S HN 0.854 nan 8.310 nan 0.000 0.507 650 D N 1.880 122.299 120.400 0.031 0.000 2.469 650 D HA 0.059 4.699 4.640 0.000 0.000 0.215 650 D C 0.543 176.789 176.300 -0.090 0.000 1.154 650 D CA -0.213 53.748 54.000 -0.066 0.000 0.832 650 D CB -0.036 40.717 40.800 -0.078 0.000 1.008 650 D HN 0.413 nan 8.370 nan 0.000 0.506 651 D N 0.922 121.311 120.400 -0.019 0.000 2.178 651 D HA -0.127 4.513 4.640 0.000 0.000 0.201 651 D C 1.967 178.181 176.300 -0.143 0.000 0.980 651 D CA 0.472 54.462 54.000 -0.016 0.000 0.842 651 D CB 0.521 41.420 40.800 0.166 0.000 0.948 651 D HN 0.246 nan 8.370 nan 0.000 0.472 652 L N 0.564 121.561 121.223 -0.376 0.000 2.005 652 L HA -0.155 4.185 4.340 0.000 0.000 0.207 652 L C 2.458 179.221 176.870 -0.179 0.000 1.072 652 L CA 0.875 55.550 54.840 -0.275 0.000 0.744 652 L CB -0.150 41.741 42.059 -0.280 0.000 0.895 652 L HN -0.033 nan 8.230 nan 0.000 0.433 653 I N 0.318 120.750 120.570 -0.229 0.000 2.252 653 I HA -0.277 3.893 4.170 0.000 0.000 0.245 653 I C 2.272 178.188 176.117 -0.335 0.000 1.102 653 I CA 1.442 62.567 61.300 -0.292 0.000 1.385 653 I CB -0.259 37.545 38.000 -0.326 0.000 1.064 653 I HN 0.163 nan 8.210 nan 0.000 0.414 654 I N 0.544 120.958 120.570 -0.260 0.000 2.163 654 I HA -0.322 3.848 4.170 0.000 0.000 0.243 654 I C 2.602 178.541 176.117 -0.296 0.000 1.085 654 I CA 1.417 62.556 61.300 -0.268 0.000 1.347 654 I CB -0.785 37.112 38.000 -0.172 0.000 1.044 654 I HN 0.276 nan 8.210 nan 0.000 0.408 655 A N 0.482 123.215 122.820 -0.145 0.000 1.948 655 A HA -0.170 4.151 4.320 0.000 0.000 0.220 655 A C 2.415 179.913 177.584 -0.143 0.000 1.177 655 A CA 1.986 54.001 52.037 -0.037 0.000 0.636 655 A CB -0.942 18.133 19.000 0.125 0.000 0.815 655 A HN 0.272 nan 8.150 nan 0.000 0.449 656 V N 0.050 119.864 119.914 -0.168 0.000 2.229 656 V HA -0.268 3.852 4.120 0.000 0.000 0.243 656 V C 2.378 178.331 176.094 -0.236 0.000 1.042 656 V CA 1.952 64.163 62.300 -0.149 0.000 1.000 656 V CB -0.835 30.896 31.823 -0.153 0.000 0.637 656 V HN 0.581 nan 8.190 nan 0.000 0.446 657 I N -0.488 119.819 120.570 -0.437 0.000 2.121 657 I HA -0.388 3.782 4.170 0.000 0.000 0.243 657 I C 2.619 178.572 176.117 -0.273 0.000 1.047 657 I CA 1.884 62.928 61.300 -0.427 0.000 1.308 657 I CB -0.360 37.325 38.000 -0.525 0.000 1.015 657 I HN 0.290 nan 8.210 nan 0.000 0.410 658 M N -0.160 119.173 119.600 -0.444 0.000 2.099 658 M HA -0.097 4.383 4.480 0.000 0.000 0.262 658 M C 2.576 178.702 176.300 -0.291 0.000 1.067 658 M CA 1.917 56.897 55.300 -0.535 0.000 1.124 658 M CB -1.474 30.286 32.600 -1.400 0.000 1.353 658 M HN 0.318 nan 8.290 nan 0.000 0.410 659 A N 0.337 123.017 122.820 -0.234 0.000 2.131 659 A HA -0.129 4.191 4.320 0.000 0.000 0.220 659 A C 2.151 179.684 177.584 -0.085 0.000 1.158 659 A CA 2.139 54.167 52.037 -0.016 0.000 0.665 659 A CB -1.071 17.977 19.000 0.079 0.000 0.795 659 A HN 0.652 nan 8.150 nan 0.000 0.460 660 T N -4.845 109.642 114.554 -0.112 0.000 3.051 660 T HA -0.001 4.349 4.350 0.000 0.000 0.255 660 T C 1.691 176.291 174.700 -0.167 0.000 1.085 660 T CA 1.010 62.980 62.100 -0.216 0.000 1.109 660 T CB -0.351 68.497 68.868 -0.034 0.000 0.921 660 T HN 0.449 nan 8.240 nan 0.000 0.488 661 Y N 1.796 122.005 120.300 -0.152 0.000 2.314 661 Y HA 0.327 4.878 4.550 0.000 0.000 0.294 661 Y C 1.585 177.506 175.900 0.034 0.000 1.119 661 Y CA 0.182 58.254 58.100 -0.046 0.000 1.179 661 Y CB -0.273 38.168 38.460 -0.032 0.000 1.025 661 Y HN 0.046 nan 8.280 nan 0.000 0.541 662 L N 0.016 121.186 121.223 -0.088 0.000 2.552 662 L HA -0.085 4.255 4.340 0.000 0.000 0.227 662 L C 2.068 178.946 176.870 0.013 0.000 1.146 662 L CA 0.592 55.454 54.840 0.037 0.000 0.858 662 L CB -2.018 40.122 42.059 0.134 0.000 0.969 662 L HN 0.435 nan 8.230 nan 0.000 0.451 663 C N -1.730 117.318 119.300 -0.420 0.000 2.437 663 C HA -0.027 4.433 4.460 0.000 0.000 0.283 663 C C 1.338 176.150 174.990 -0.296 0.000 1.424 663 C CA -1.150 57.363 59.018 -0.842 0.000 1.782 663 C CB -0.767 26.372 27.740 -1.002 0.000 1.833 663 C HN 0.426 nan 8.230 nan 0.000 0.532 664 D N 1.386 121.691 120.400 -0.160 0.000 2.346 664 D HA -0.036 4.605 4.640 0.000 0.000 0.236 664 D C 0.407 176.681 176.300 -0.043 0.000 1.259 664 D CA 0.654 54.589 54.000 -0.110 0.000 0.898 664 D CB 0.483 41.151 40.800 -0.220 0.000 1.178 664 D HN 0.282 nan 8.370 nan 0.000 0.457 665 D N 0.234 120.612 120.400 -0.037 0.000 2.178 665 D HA -0.107 4.534 4.640 0.000 0.000 0.201 665 D C 1.861 178.124 176.300 -0.061 0.000 0.980 665 D CA 0.737 54.734 54.000 -0.006 0.000 0.842 665 D CB -0.034 40.762 40.800 -0.006 0.000 0.948 665 D HN 0.400 nan 8.370 nan 0.000 0.472 666 I N -0.266 120.176 120.570 -0.213 0.000 2.264 666 I HA -0.260 3.910 4.170 0.000 0.000 0.248 666 I C 1.264 177.234 176.117 -0.244 0.000 1.111 666 I CA 1.456 62.569 61.300 -0.310 0.000 1.382 666 I CB -0.493 37.194 38.000 -0.521 0.000 1.060 666 I HN 0.173 nan 8.210 nan 0.000 0.418 667 H N 0.207 119.293 119.070 0.028 0.000 2.586 667 H HA 0.399 4.955 4.556 0.000 0.000 0.273 667 H C 2.088 177.522 175.328 0.178 0.000 0.997 667 H CA 0.315 56.407 56.048 0.074 0.000 1.177 667 H CB 0.198 30.014 29.762 0.090 0.000 1.471 667 H HN 0.255 nan 8.280 nan 0.000 0.538 668 A N 1.442 124.422 122.820 0.265 0.000 2.194 668 A HA -0.154 4.166 4.320 0.000 0.000 0.220 668 A C 1.942 179.687 177.584 0.268 0.000 1.162 668 A CA 1.667 53.893 52.037 0.315 0.000 0.674 668 A CB -0.753 18.361 19.000 0.191 0.000 0.789 668 A HN 0.628 nan 8.150 nan 0.000 0.470 669 I N -5.982 114.684 120.570 0.161 0.000 4.139 669 I HA 0.275 4.445 4.170 0.000 0.000 0.335 669 I C 1.405 177.517 176.117 -0.007 0.000 1.327 669 I CA 0.085 61.433 61.300 0.081 0.000 1.112 669 I CB 0.293 38.311 38.000 0.031 0.000 1.058 669 I HN -0.132 nan 8.210 nan 0.000 0.396 670 R N 1.025 121.458 120.500 -0.112 0.000 2.276 670 R HA 0.224 4.564 4.340 0.000 0.000 0.203 670 R C -0.272 175.782 176.300 -0.409 0.000 1.017 670 R CA 0.259 56.100 56.100 -0.432 0.000 1.010 670 R CB -0.778 29.026 30.300 -0.827 0.000 0.900 670 R HN 0.297 nan 8.270 nan 0.000 0.469 671 F N 0.904 120.902 119.950 0.081 0.000 2.384 671 F HA 0.421 4.948 4.527 0.000 0.000 0.338 671 F C 0.954 176.823 175.800 0.115 0.000 1.103 671 F CA -0.389 57.709 58.000 0.163 0.000 1.157 671 F CB 0.824 39.937 39.000 0.188 0.000 1.167 671 F HN -0.245 nan 8.300 nan 0.000 0.529 672 R N 1.389 122.114 120.500 0.376 0.000 2.604 672 R HA 0.439 4.779 4.340 0.000 0.000 0.261 672 R C -1.931 174.479 176.300 0.183 0.000 1.080 672 R CA -0.742 55.431 56.100 0.121 0.000 0.917 672 R CB 1.667 31.841 30.300 -0.209 0.000 1.252 672 R HN 0.442 nan 8.270 nan 0.000 0.456 673 V N 3.234 123.204 119.914 0.093 0.000 2.583 673 V HA -0.050 4.070 4.120 0.000 0.000 0.302 673 V C 0.934 177.137 176.094 0.182 0.000 1.033 673 V CA 0.840 63.219 62.300 0.133 0.000 1.194 673 V CB 0.724 32.583 31.823 0.060 0.000 0.879 673 V HN 0.738 nan 8.190 nan 0.000 0.482 674 S N 0.000 115.894 115.700 0.323 0.000 2.498 674 S HA 0.000 4.470 4.470 0.000 0.000 0.327 674 S CA 0.000 58.372 58.200 0.287 0.000 1.107 674 S CB 0.000 63.388 63.200 0.313 0.000 0.593 674 S HN 0.000 nan 8.310 nan 0.000 0.517