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 3e1y_1_F DATA FIRST_RESID 440 DATA SEQUENCE IRLPIVDKYK DMGTVVLGKL ESGSICKGQQ LVMMPNKHNV EVLGILSDDV DATA SEQUENCE ETDTVAPGEN LKIRLKGIEE EEILPGFILc DPNNLcHSGR TFDAQIVIIE DATA SEQUENCE HKSIICPGYN AVLHIHTCIE EVEITALICL VDKKSGEKSK TRPRFVKQDQ DATA SEQUENCE VCIARLRTAG TICLETFKDF PQMGRFTLRD EGKTIAIGKV LKLVP 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 440 I HA 0.000 nan 4.170 nan 0.000 0.288 440 I C 0.000 176.063 176.117 -0.091 0.000 1.063 440 I CA 0.000 61.248 61.300 -0.086 0.000 1.566 440 I CB 0.000 37.961 38.000 -0.064 0.000 1.214 441 R N 3.608 124.038 120.500 -0.116 0.000 2.510 441 R HA 0.755 5.096 4.340 0.000 0.000 0.294 441 R C -1.995 174.251 176.300 -0.089 0.000 1.056 441 R CA -0.452 55.582 56.100 -0.110 0.000 0.918 441 R CB 1.930 32.137 30.300 -0.155 0.000 1.187 441 R HN 0.734 nan 8.270 nan 0.000 0.437 442 L N 5.225 126.410 121.223 -0.063 0.000 2.427 442 L HA 0.609 4.949 4.340 0.000 0.000 0.264 442 L C -2.592 174.262 176.870 -0.026 0.000 0.989 442 L CA -1.805 53.010 54.840 -0.042 0.000 0.865 442 L CB 1.887 43.928 42.059 -0.029 0.000 1.209 442 L HN 0.426 nan 8.230 nan 0.000 0.430 443 P HA 0.180 nan 4.420 nan 0.000 0.265 443 P C -0.514 176.808 177.300 0.036 0.000 1.222 443 P CA 0.419 63.530 63.100 0.018 0.000 0.767 443 P CB 0.318 32.047 31.700 0.047 0.000 0.801 444 I N 4.006 124.605 120.570 0.049 0.000 2.379 444 I HA -0.005 4.165 4.170 0.000 0.000 0.290 444 I C 1.461 177.576 176.117 -0.005 0.000 1.063 444 I CA -0.063 61.245 61.300 0.013 0.000 1.351 444 I CB 1.005 39.013 38.000 0.014 0.000 1.410 444 I HN 0.199 nan 8.210 nan 0.000 0.505 445 V N 3.962 123.868 119.914 -0.012 0.000 2.825 445 V HA 0.103 4.224 4.120 0.000 0.000 0.246 445 V C 0.324 176.399 176.094 -0.031 0.000 1.068 445 V CA 1.038 63.330 62.300 -0.012 0.000 1.088 445 V CB -0.311 31.515 31.823 0.005 0.000 0.733 445 V HN 0.704 nan 8.190 nan 0.000 0.468 446 D N -0.766 119.607 120.400 -0.045 0.000 2.661 446 D HA 0.462 5.102 4.640 0.000 0.000 0.228 446 D C -0.957 175.277 176.300 -0.109 0.000 1.183 446 D CA -0.501 53.469 54.000 -0.049 0.000 0.844 446 D CB 2.540 43.339 40.800 -0.002 0.000 1.555 446 D HN 0.054 nan 8.370 nan 0.000 0.453 447 K N 1.923 122.278 120.400 -0.076 0.000 2.375 447 K HA 0.652 4.972 4.320 0.000 0.000 0.249 447 K C -1.594 175.008 176.600 0.004 0.000 0.942 447 K CA -0.691 55.544 56.287 -0.086 0.000 0.806 447 K CB 1.847 34.323 32.500 -0.040 0.000 1.227 447 K HN 0.636 nan 8.250 nan 0.000 0.430 448 Y N -0.352 119.948 120.300 -0.001 0.000 2.721 448 Y HA 0.279 4.829 4.550 0.000 0.000 0.357 448 Y C -1.809 174.094 175.900 0.005 0.000 1.183 448 Y CA -1.354 56.745 58.100 -0.001 0.000 1.231 448 Y CB 0.830 39.288 38.460 -0.002 0.000 1.390 448 Y HN 0.260 nan 8.280 nan 0.000 0.488 449 K N 3.237 123.818 120.400 0.302 0.000 2.257 449 K HA 0.190 4.511 4.320 0.000 0.000 0.270 449 K C -1.235 175.468 176.600 0.171 0.000 1.098 449 K CA 0.370 56.773 56.287 0.194 0.000 0.943 449 K CB 1.006 33.564 32.500 0.098 0.000 1.316 449 K HN 1.064 nan 8.250 nan 0.000 0.447 450 D N 2.932 123.473 120.400 0.236 0.000 2.931 450 D HA 0.073 4.713 4.640 0.000 0.000 0.241 450 D C -0.247 176.103 176.300 0.083 0.000 1.494 450 D CA 0.051 54.115 54.000 0.106 0.000 1.260 450 D CB 0.251 41.135 40.800 0.141 0.000 0.953 450 D HN 0.311 nan 8.370 nan 0.000 0.240 451 M N 1.148 120.810 119.600 0.103 0.000 3.347 451 M HA 0.476 4.956 4.480 0.000 0.000 0.260 451 M C 0.128 176.469 176.300 0.069 0.000 1.362 451 M CA 0.352 55.692 55.300 0.067 0.000 1.497 451 M CB 0.132 32.767 32.600 0.059 0.000 1.080 451 M HN 0.532 nan 8.290 nan 0.000 0.592 452 G N 0.421 109.260 108.800 0.065 0.000 2.568 452 G HA2 -0.198 3.762 3.960 0.000 0.000 0.222 452 G HA3 -0.198 3.762 3.960 0.000 0.000 0.222 452 G C -0.424 174.520 174.900 0.074 0.000 1.321 452 G CA -0.671 44.464 45.100 0.058 0.000 0.893 452 G HN 0.415 nan 8.290 nan 0.000 0.569 453 T N 0.436 115.020 114.554 0.051 0.000 2.856 453 T HA 0.561 4.911 4.350 0.000 0.000 0.292 453 T C 0.270 174.966 174.700 -0.006 0.000 0.980 453 T CA 0.310 62.432 62.100 0.037 0.000 1.091 453 T CB 1.209 70.094 68.868 0.029 0.000 0.936 453 T HN 1.085 nan 8.240 nan 0.000 0.503 454 V N 3.505 123.366 119.914 -0.087 0.000 3.040 454 V HA 0.739 4.859 4.120 0.000 0.000 0.312 454 V C -0.642 175.243 176.094 -0.349 0.000 1.115 454 V CA -0.754 61.398 62.300 -0.247 0.000 0.998 454 V CB 2.461 34.018 31.823 -0.443 0.000 1.042 454 V HN 0.634 nan 8.190 nan 0.000 0.433 455 V N 3.479 123.222 119.914 -0.285 0.000 2.808 455 V HA 0.576 4.696 4.120 0.000 0.000 0.308 455 V C -1.271 174.713 176.094 -0.183 0.000 1.099 455 V CA -0.450 61.722 62.300 -0.214 0.000 0.920 455 V CB 1.990 33.755 31.823 -0.097 0.000 1.014 455 V HN 0.659 nan 8.190 nan 0.000 0.425 456 L N 3.493 124.624 121.223 -0.153 0.000 2.346 456 L HA 1.042 5.383 4.340 0.000 0.000 0.276 456 L C 0.492 177.336 176.870 -0.044 0.000 1.006 456 L CA 0.259 55.047 54.840 -0.086 0.000 0.817 456 L CB 1.972 43.992 42.059 -0.065 0.000 1.272 456 L HN 0.887 nan 8.230 nan 0.000 0.421 457 G N 1.000 109.785 108.800 -0.026 0.000 2.488 457 G HA2 0.395 4.355 3.960 0.000 0.000 0.301 457 G HA3 0.395 4.355 3.960 0.000 0.000 0.301 457 G C -2.043 172.853 174.900 -0.008 0.000 1.339 457 G CA -0.732 44.362 45.100 -0.010 0.000 0.803 457 G HN 0.365 nan 8.290 nan 0.000 0.482 458 K N 0.269 120.668 120.400 -0.003 0.000 2.182 458 K HA 0.498 4.819 4.320 0.000 0.000 0.262 458 K C -0.296 176.291 176.600 -0.022 0.000 0.957 458 K CA -0.766 55.515 56.287 -0.009 0.000 0.842 458 K CB 1.515 34.014 32.500 -0.001 0.000 1.099 458 K HN 0.341 nan 8.250 nan 0.000 0.438 459 L N 5.623 126.829 121.223 -0.029 0.000 2.404 459 L HA 0.070 4.410 4.340 0.000 0.000 0.277 459 L C 0.605 177.438 176.870 -0.061 0.000 1.184 459 L CA 0.028 54.842 54.840 -0.044 0.000 1.013 459 L CB 0.217 42.251 42.059 -0.042 0.000 1.318 459 L HN 0.779 nan 8.230 nan 0.000 0.435 460 E N 1.290 121.446 120.200 -0.074 0.000 2.418 460 E HA -0.018 4.332 4.350 0.000 0.000 0.197 460 E C 0.290 176.797 176.600 -0.156 0.000 1.026 460 E CA 0.232 56.573 56.400 -0.097 0.000 0.862 460 E CB 0.361 30.007 29.700 -0.090 0.000 0.799 460 E HN 0.497 nan 8.360 nan 0.000 0.518 461 S N -1.291 114.310 115.700 -0.165 0.000 2.602 461 S HA 0.438 4.908 4.470 0.000 0.000 0.301 461 S C -0.881 173.617 174.600 -0.169 0.000 1.091 461 S CA 0.126 58.190 58.200 -0.226 0.000 0.895 461 S CB 0.851 63.805 63.200 -0.410 0.000 1.090 461 S HN 0.335 nan 8.310 nan 0.000 0.449 462 G N 3.144 111.859 108.800 -0.140 0.000 3.137 462 G HA2 0.013 3.974 3.960 0.000 0.000 0.686 462 G HA3 0.013 3.974 3.960 0.000 0.000 0.686 462 G C -0.219 174.639 174.900 -0.069 0.000 0.988 462 G CA -0.235 44.808 45.100 -0.095 0.000 0.789 462 G HN 1.981 nan 8.290 nan 0.000 0.544 463 S N 1.329 116.997 115.700 -0.052 0.000 2.564 463 S HA 0.575 5.045 4.470 0.000 0.000 0.278 463 S C 0.511 175.090 174.600 -0.035 0.000 1.333 463 S CA -0.074 58.102 58.200 -0.040 0.000 1.048 463 S CB 2.027 65.207 63.200 -0.032 0.000 0.900 463 S HN 1.741 nan 8.310 nan 0.000 0.505 464 I N 2.028 122.579 120.570 -0.031 0.000 2.382 464 I HA 0.433 4.603 4.170 0.000 0.000 0.286 464 I C -0.955 175.150 176.117 -0.021 0.000 1.002 464 I CA -0.709 60.575 61.300 -0.026 0.000 1.135 464 I CB 0.437 38.421 38.000 -0.027 0.000 1.288 464 I HN 0.720 nan 8.210 nan 0.000 0.448 465 C N 6.306 125.595 119.300 -0.018 0.000 2.463 465 C HA 0.276 4.736 4.460 0.000 0.000 0.380 465 C C 0.440 175.422 174.990 -0.013 0.000 1.264 465 C CA -0.633 58.376 59.018 -0.015 0.000 2.161 465 C CB 0.716 28.447 27.740 -0.014 0.000 2.515 465 C HN 0.769 nan 8.230 nan 0.000 0.565 466 K N 1.836 122.229 120.400 -0.011 0.000 2.473 466 K HA 0.269 4.590 4.320 0.000 0.000 0.277 466 K C 1.318 177.913 176.600 -0.008 0.000 1.052 466 K CA 1.421 57.703 56.287 -0.008 0.000 1.114 466 K CB -0.299 32.197 32.500 -0.006 0.000 0.869 466 K HN 1.073 nan 8.250 nan 0.000 0.481 467 G N 3.030 111.826 108.800 -0.008 0.000 3.444 467 G HA2 -0.348 3.612 3.960 0.000 0.000 0.222 467 G HA3 -0.348 3.612 3.960 0.000 0.000 0.222 467 G C -0.205 174.689 174.900 -0.010 0.000 1.358 467 G CA 0.110 45.205 45.100 -0.008 0.000 0.880 467 G HN 0.691 nan 8.290 nan 0.000 0.555 468 Q N 2.160 121.953 119.800 -0.011 0.000 2.398 468 Q HA 0.062 4.402 4.340 0.000 0.000 0.329 468 Q C 0.501 176.492 176.000 -0.015 0.000 1.079 468 Q CA 0.366 56.160 55.803 -0.013 0.000 1.041 468 Q CB 0.226 28.955 28.738 -0.014 0.000 1.084 468 Q HN 0.584 nan 8.270 nan 0.000 0.386 469 Q N 1.897 121.687 119.800 -0.017 0.000 2.748 469 Q HA -0.152 4.188 4.340 0.000 0.000 0.385 469 Q C -0.153 175.835 176.000 -0.020 0.000 1.156 469 Q CA 1.091 56.882 55.803 -0.021 0.000 1.143 469 Q CB -0.031 28.692 28.738 -0.025 0.000 1.138 469 Q HN 0.387 nan 8.270 nan 0.000 0.445 470 L N 0.909 122.121 121.223 -0.018 0.000 2.421 470 L HA 0.705 5.045 4.340 0.000 0.000 0.267 470 L C 0.045 176.901 176.870 -0.024 0.000 1.036 470 L CA -0.915 53.913 54.840 -0.019 0.000 0.829 470 L CB 0.928 42.979 42.059 -0.013 0.000 1.437 470 L HN 0.275 nan 8.230 nan 0.000 0.488 471 V N 0.339 120.240 119.914 -0.023 0.000 2.789 471 V HA 0.448 4.569 4.120 0.000 0.000 0.311 471 V C -0.300 175.785 176.094 -0.014 0.000 1.073 471 V CA -0.428 61.858 62.300 -0.024 0.000 0.921 471 V CB 2.076 33.877 31.823 -0.036 0.000 1.009 471 V HN 0.650 nan 8.190 nan 0.000 0.426 472 M N 2.903 122.503 119.600 -0.001 0.000 2.527 472 M HA 0.674 5.155 4.480 0.000 0.000 0.283 472 M C -0.592 175.652 176.300 -0.094 0.000 1.188 472 M CA -0.526 54.765 55.300 -0.015 0.000 0.941 472 M CB 1.811 34.425 32.600 0.025 0.000 1.498 472 M HN 0.691 nan 8.290 nan 0.000 0.510 473 M N 0.503 119.993 119.600 -0.184 0.000 2.775 473 M HA 0.497 4.977 4.480 0.000 0.000 0.296 473 M C -2.281 173.623 176.300 -0.661 0.000 1.248 473 M CA -1.980 53.173 55.300 -0.245 0.000 0.800 473 M CB 1.768 34.325 32.600 -0.071 0.000 1.765 473 M HN 0.173 nan 8.290 nan 0.000 0.472 474 P HA 0.215 nan 4.420 nan 0.000 0.238 474 P C -1.307 175.865 177.300 -0.212 0.000 1.729 474 P CA 0.460 63.450 63.100 -0.184 0.000 1.055 474 P CB -0.609 31.057 31.700 -0.056 0.000 1.980 475 N N 0.171 118.732 118.700 -0.231 0.000 2.301 475 N HA 0.059 4.799 4.740 0.000 0.000 0.247 475 N C -0.062 175.425 175.510 -0.039 0.000 1.347 475 N CA -0.502 52.466 53.050 -0.137 0.000 0.844 475 N CB 0.225 38.605 38.487 -0.178 0.000 1.332 475 N HN -0.132 nan 8.380 nan 0.000 0.494 476 K N 1.367 121.738 120.400 -0.047 0.000 3.264 476 K HA -0.248 4.072 4.320 0.000 0.000 0.267 476 K C -0.509 176.089 176.600 -0.002 0.000 0.886 476 K CA 0.690 56.960 56.287 -0.028 0.000 0.665 476 K CB -1.691 30.793 32.500 -0.027 0.000 1.447 476 K HN 0.520 nan 8.250 nan 0.000 0.464 477 H N 1.561 120.574 119.070 -0.094 0.000 2.604 477 H HA 0.146 4.702 4.556 0.000 0.000 0.306 477 H C -0.025 175.274 175.328 -0.048 0.000 1.075 477 H CA -0.753 55.252 56.048 -0.072 0.000 1.357 477 H CB 0.630 30.340 29.762 -0.087 0.000 1.426 477 H HN 0.170 nan 8.280 nan 0.000 0.470 478 N N 3.082 121.566 118.700 -0.359 0.000 2.492 478 N HA 0.126 4.866 4.740 0.000 0.000 0.260 478 N C -0.661 174.765 175.510 -0.140 0.000 1.215 478 N CA 0.005 52.929 53.050 -0.209 0.000 0.923 478 N CB 1.602 39.966 38.487 -0.205 0.000 1.092 478 N HN 0.328 nan 8.380 nan 0.000 0.448 479 V N 0.512 120.390 119.914 -0.059 0.000 2.966 479 V HA 0.221 4.342 4.120 0.000 0.000 0.288 479 V C -1.407 174.678 176.094 -0.015 0.000 1.380 479 V CA -0.775 61.515 62.300 -0.017 0.000 0.966 479 V CB 2.120 33.961 31.823 0.030 0.000 1.115 479 V HN 0.781 nan 8.190 nan 0.000 0.436 480 E N 4.737 124.931 120.200 -0.010 0.000 2.199 480 E HA 0.647 4.998 4.350 0.000 0.000 0.269 480 E C -1.169 175.428 176.600 -0.005 0.000 0.899 480 E CA -0.576 55.818 56.400 -0.010 0.000 0.772 480 E CB 2.279 31.971 29.700 -0.012 0.000 1.155 480 E HN 0.573 nan 8.360 nan 0.000 0.408 481 V N 5.307 125.217 119.914 -0.007 0.000 2.843 481 V HA -0.006 4.114 4.120 0.000 0.000 0.305 481 V C 1.169 177.261 176.094 -0.003 0.000 1.065 481 V CA 0.446 62.743 62.300 -0.006 0.000 1.116 481 V CB 0.873 32.691 31.823 -0.008 0.000 0.968 481 V HN 0.774 nan 8.190 nan 0.000 0.487 482 L N 2.547 123.769 121.223 -0.001 0.000 2.749 482 L HA 0.540 4.881 4.340 0.000 0.000 0.242 482 L C 0.793 177.664 176.870 0.002 0.000 1.103 482 L CA 0.578 55.419 54.840 0.002 0.000 0.906 482 L CB 0.777 42.840 42.059 0.006 0.000 1.228 482 L HN 0.860 nan 8.230 nan 0.000 0.517 483 G N 0.927 109.727 108.800 0.000 0.000 2.433 483 G HA2 0.424 4.385 3.960 0.000 0.000 0.306 483 G HA3 0.424 4.385 3.960 0.000 0.000 0.306 483 G C -1.566 173.333 174.900 -0.002 0.000 1.627 483 G CA -0.509 44.592 45.100 0.001 0.000 0.893 483 G HN -0.076 nan 8.290 nan 0.000 0.648 484 I N 1.347 121.915 120.570 -0.002 0.000 2.436 484 I HA 0.419 4.589 4.170 0.000 0.000 0.289 484 I C -0.771 175.346 176.117 -0.001 0.000 1.010 484 I CA -0.901 60.396 61.300 -0.005 0.000 1.098 484 I CB 2.113 40.108 38.000 -0.009 0.000 1.266 484 I HN 0.205 nan 8.210 nan 0.000 0.434 485 L N 5.765 126.988 121.223 -0.000 0.000 2.335 485 L HA 0.330 4.671 4.340 0.000 0.000 0.268 485 L C 0.386 177.257 176.870 0.002 0.000 1.037 485 L CA 0.108 54.950 54.840 0.005 0.000 0.895 485 L CB 1.159 43.227 42.059 0.014 0.000 1.266 485 L HN 0.573 nan 8.230 nan 0.000 0.439 486 S N 1.021 116.721 115.700 -0.001 0.000 2.584 486 S HA 0.362 4.832 4.470 0.000 0.000 0.273 486 S C 0.784 175.385 174.600 0.001 0.000 1.311 486 S CA 0.008 58.207 58.200 -0.003 0.000 1.034 486 S CB 0.784 63.981 63.200 -0.006 0.000 0.939 486 S HN 0.811 nan 8.310 nan 0.000 0.513 487 D N 1.764 122.165 120.400 0.001 0.000 4.472 487 D HA -0.248 4.393 4.640 0.000 0.000 0.293 487 D C 0.541 176.846 176.300 0.008 0.000 0.500 487 D CA 2.703 56.706 54.000 0.004 0.000 1.076 487 D CB -0.959 39.843 40.800 0.003 0.000 0.581 487 D HN 0.717 nan 8.370 nan 0.000 0.326 488 D N -1.672 118.733 120.400 0.008 0.000 3.239 488 D HA 0.212 4.852 4.640 0.000 0.000 0.265 488 D C 0.380 176.687 176.300 0.011 0.000 1.442 488 D CA 0.854 54.862 54.000 0.012 0.000 1.178 488 D CB -0.050 40.757 40.800 0.012 0.000 1.198 488 D HN 0.202 nan 8.370 nan 0.000 0.366 489 V N 1.746 121.665 119.914 0.008 0.000 3.851 489 V HA -0.004 4.116 4.120 0.000 0.000 0.297 489 V C 0.573 176.671 176.094 0.007 0.000 1.149 489 V CA 0.581 62.885 62.300 0.007 0.000 1.272 489 V CB -0.056 31.770 31.823 0.005 0.000 1.113 489 V HN 0.389 nan 8.190 nan 0.000 0.496 490 E N 0.470 120.673 120.200 0.006 0.000 2.283 490 E HA 0.609 4.959 4.350 0.000 0.000 0.271 490 E C -0.327 176.273 176.600 0.001 0.000 1.031 490 E CA -0.521 55.881 56.400 0.004 0.000 0.868 490 E CB 1.264 30.967 29.700 0.005 0.000 1.094 490 E HN 0.805 nan 8.360 nan 0.000 0.401 491 T N -0.934 113.620 114.554 -0.001 0.000 2.831 491 T HA 0.456 4.806 4.350 0.000 0.000 0.287 491 T C -0.331 174.367 174.700 -0.004 0.000 1.070 491 T CA -0.674 61.424 62.100 -0.003 0.000 1.010 491 T CB 1.316 70.181 68.868 -0.006 0.000 1.264 491 T HN 0.423 nan 8.240 nan 0.000 0.532 492 D N 0.643 121.039 120.400 -0.005 0.000 3.084 492 D HA 0.147 4.788 4.640 0.000 0.000 0.294 492 D C 0.991 177.285 176.300 -0.009 0.000 1.165 492 D CA 0.792 54.789 54.000 -0.006 0.000 1.008 492 D CB -0.380 40.417 40.800 -0.005 0.000 1.266 492 D HN 0.772 nan 8.370 nan 0.000 0.449 493 T N -0.319 114.229 114.554 -0.009 0.000 2.882 493 T HA 0.569 4.919 4.350 0.000 0.000 0.287 493 T C -0.222 174.470 174.700 -0.013 0.000 0.992 493 T CA -0.726 61.367 62.100 -0.012 0.000 1.076 493 T CB 2.160 71.021 68.868 -0.012 0.000 0.961 493 T HN -0.067 nan 8.240 nan 0.000 0.490 494 V N 1.637 121.541 119.914 -0.017 0.000 2.655 494 V HA 0.728 4.849 4.120 0.000 0.000 0.301 494 V C -0.465 175.614 176.094 -0.024 0.000 1.082 494 V CA -0.491 61.798 62.300 -0.018 0.000 0.899 494 V CB 1.204 33.017 31.823 -0.017 0.000 1.014 494 V HN 1.477 nan 8.190 nan 0.000 0.429 495 A N 8.078 130.883 122.820 -0.025 0.000 2.294 495 A HA 1.019 5.340 4.320 0.000 0.000 0.330 495 A C -2.702 174.860 177.584 -0.036 0.000 1.133 495 A CA -1.929 50.089 52.037 -0.031 0.000 0.836 495 A CB 0.936 19.919 19.000 -0.029 0.000 1.190 495 A HN 0.688 nan 8.150 nan 0.000 0.492 496 P HA 0.135 nan 4.420 nan 0.000 0.263 496 P C 0.992 178.268 177.300 -0.040 0.000 1.162 496 P CA 2.099 65.167 63.100 -0.053 0.000 0.758 496 P CB 0.396 32.053 31.700 -0.071 0.000 0.773 497 G N 1.836 110.614 108.800 -0.036 0.000 2.307 497 G HA2 -0.173 3.788 3.960 0.000 0.000 0.210 497 G HA3 -0.173 3.788 3.960 0.000 0.000 0.210 497 G C -0.074 174.816 174.900 -0.018 0.000 1.005 497 G CA -0.385 44.700 45.100 -0.025 0.000 0.634 497 G HN 0.547 nan 8.290 nan 0.000 0.496 498 E N 1.088 121.277 120.200 -0.019 0.000 2.331 498 E HA 0.420 4.771 4.350 0.000 0.000 0.272 498 E C -0.450 176.143 176.600 -0.011 0.000 1.036 498 E CA -0.635 55.757 56.400 -0.013 0.000 0.864 498 E CB 0.521 30.213 29.700 -0.014 0.000 1.035 498 E HN 0.170 nan 8.360 nan 0.000 0.408 499 N N 2.618 121.314 118.700 -0.006 0.000 2.399 499 N HA 0.102 4.842 4.740 0.000 0.000 0.259 499 N C -1.198 174.309 175.510 -0.005 0.000 1.160 499 N CA -0.103 52.944 53.050 -0.004 0.000 0.946 499 N CB 0.179 38.667 38.487 0.003 0.000 1.156 499 N HN 0.221 nan 8.380 nan 0.000 0.489 500 L N 2.570 123.786 121.223 -0.011 0.000 2.357 500 L HA 0.419 4.759 4.340 0.000 0.000 0.273 500 L C 0.207 177.065 176.870 -0.021 0.000 1.080 500 L CA -0.160 54.670 54.840 -0.016 0.000 0.803 500 L CB 0.850 42.897 42.059 -0.021 0.000 1.174 500 L HN 0.392 nan 8.230 nan 0.000 0.443 501 K N 4.358 124.744 120.400 -0.022 0.000 2.756 501 K HA 0.472 4.792 4.320 0.000 0.000 0.218 501 K C -1.320 175.257 176.600 -0.039 0.000 1.057 501 K CA -0.230 56.034 56.287 -0.037 0.000 1.056 501 K CB 1.043 33.539 32.500 -0.006 0.000 1.235 501 K HN 0.310 nan 8.250 nan 0.000 0.547 502 I N 0.730 121.266 120.570 -0.056 0.000 2.353 502 I HA 0.387 4.558 4.170 0.000 0.000 0.293 502 I C 0.269 176.359 176.117 -0.045 0.000 0.992 502 I CA -0.702 60.575 61.300 -0.039 0.000 1.268 502 I CB 1.183 39.163 38.000 -0.032 0.000 1.387 502 I HN 0.467 nan 8.210 nan 0.000 0.478 503 R N 4.635 125.123 120.500 -0.020 0.000 2.267 503 R HA 0.497 4.837 4.340 0.000 0.000 0.319 503 R C -1.185 175.111 176.300 -0.006 0.000 1.067 503 R CA -0.566 55.529 56.100 -0.009 0.000 0.936 503 R CB 0.776 31.082 30.300 0.010 0.000 1.006 503 R HN 0.451 nan 8.270 nan 0.000 0.452 504 L N 3.153 124.373 121.223 -0.004 0.000 2.332 504 L HA 0.485 4.825 4.340 0.000 0.000 0.269 504 L C -0.220 176.659 176.870 0.015 0.000 1.016 504 L CA -0.320 54.524 54.840 0.006 0.000 0.809 504 L CB 1.406 43.472 42.059 0.011 0.000 1.280 504 L HN 0.399 nan 8.230 nan 0.000 0.447 505 K N 0.704 121.114 120.400 0.016 0.000 2.579 505 K HA 0.725 5.045 4.320 0.000 0.000 0.250 505 K C -0.917 175.694 176.600 0.019 0.000 0.952 505 K CA -0.180 56.118 56.287 0.018 0.000 0.857 505 K CB 1.479 33.984 32.500 0.009 0.000 1.123 505 K HN 0.794 nan 8.250 nan 0.000 0.433 506 G N 2.755 111.576 108.800 0.036 0.000 2.682 506 G HA2 0.299 4.259 3.960 0.000 0.000 0.303 506 G HA3 0.299 4.259 3.960 0.000 0.000 0.303 506 G C 0.495 175.440 174.900 0.074 0.000 1.341 506 G CA -0.632 44.495 45.100 0.044 0.000 0.784 506 G HN 0.280 nan 8.290 nan 0.000 0.497 507 I N -0.718 119.919 120.570 0.112 0.000 2.277 507 I HA 0.123 4.293 4.170 0.000 0.000 0.243 507 I C 0.649 176.892 176.117 0.210 0.000 1.094 507 I CA 1.275 62.656 61.300 0.135 0.000 1.393 507 I CB -0.485 37.519 38.000 0.006 0.000 1.078 507 I HN 0.309 nan 8.210 nan 0.000 0.417 508 E N 1.152 121.536 120.200 0.308 0.000 2.220 508 E HA 0.234 4.585 4.350 0.000 0.000 0.256 508 E C -0.462 176.173 176.600 0.057 0.000 0.881 508 E CA -0.051 56.409 56.400 0.099 0.000 0.766 508 E CB 0.947 30.646 29.700 -0.002 0.000 1.187 508 E HN -0.006 nan 8.360 nan 0.000 0.419 509 E N 3.718 123.952 120.200 0.056 0.000 2.830 509 E HA 0.103 4.453 4.350 0.000 0.000 0.225 509 E C 0.035 176.659 176.600 0.040 0.000 1.109 509 E CA -0.005 56.427 56.400 0.053 0.000 1.392 509 E CB 0.235 29.970 29.700 0.058 0.000 1.349 509 E HN 0.650 nan 8.360 nan 0.000 0.433 510 E N -1.400 118.818 120.200 0.030 0.000 1.916 510 E HA -0.055 4.296 4.350 0.000 0.000 0.163 510 E C -0.127 176.483 176.600 0.018 0.000 0.816 510 E CA -0.053 56.363 56.400 0.026 0.000 1.258 510 E CB -0.645 29.073 29.700 0.030 0.000 2.604 510 E HN 0.051 nan 8.360 nan 0.000 0.627 511 E N 1.358 121.566 120.200 0.014 0.000 2.351 511 E HA 0.302 4.652 4.350 0.000 0.000 0.236 511 E C -0.389 176.248 176.600 0.061 0.000 1.341 511 E CA -0.015 56.392 56.400 0.013 0.000 1.579 511 E CB 0.026 29.706 29.700 -0.034 0.000 1.393 511 E HN 0.321 nan 8.360 nan 0.000 0.438 512 I N 0.945 121.553 120.570 0.063 0.000 2.468 512 I HA 0.243 4.413 4.170 0.000 0.000 0.285 512 I C -1.620 174.433 176.117 -0.108 0.000 1.039 512 I CA -0.854 60.516 61.300 0.116 0.000 1.074 512 I CB 0.873 38.928 38.000 0.093 0.000 1.228 512 I HN -0.064 nan 8.210 nan 0.000 0.436 513 L N 9.679 130.583 121.223 -0.532 0.000 2.325 513 L HA 0.613 4.953 4.340 0.000 0.000 0.278 513 L C -2.162 174.295 176.870 -0.689 0.000 1.023 513 L CA -1.697 52.721 54.840 -0.704 0.000 0.811 513 L CB 1.491 43.051 42.059 -0.832 0.000 1.249 513 L HN 0.429 nan 8.230 nan 0.000 0.431 514 P HA 0.158 nan 4.420 nan 0.000 0.264 514 P C 0.538 177.685 177.300 -0.254 0.000 1.229 514 P CA 0.452 63.411 63.100 -0.234 0.000 0.780 514 P CB 0.654 32.271 31.700 -0.139 0.000 0.808 515 G N 2.272 110.969 108.800 -0.172 0.000 2.321 515 G HA2 -0.125 3.836 3.960 0.000 0.000 0.174 515 G HA3 -0.125 3.836 3.960 0.000 0.000 0.174 515 G C -0.495 174.528 174.900 0.204 0.000 1.008 515 G CA -0.602 44.493 45.100 -0.007 0.000 0.739 515 G HN 0.301 nan 8.290 nan 0.000 0.502 516 F N 2.147 122.146 119.950 0.082 0.000 2.404 516 F HA 0.638 5.165 4.527 0.000 0.000 0.339 516 F C 1.187 176.997 175.800 0.016 0.000 1.105 516 F CA -2.559 55.473 58.000 0.052 0.000 1.087 516 F CB 0.949 39.960 39.000 0.018 0.000 1.143 516 F HN 0.178 nan 8.300 nan 0.000 0.491 517 I N 1.776 122.438 120.570 0.154 0.000 2.416 517 I HA 0.222 4.393 4.170 0.000 0.000 0.288 517 I C 0.044 176.192 176.117 0.051 0.000 1.051 517 I CA -0.671 60.643 61.300 0.023 0.000 1.375 517 I CB 0.433 38.379 38.000 -0.090 0.000 1.407 517 I HN 0.343 nan 8.210 nan 0.000 0.516 518 L N 6.102 127.349 121.223 0.040 0.000 2.841 518 L HA -0.127 4.214 4.340 0.000 0.000 0.282 518 L C 0.055 176.912 176.870 -0.023 0.000 1.130 518 L CA 0.389 55.232 54.840 0.005 0.000 0.996 518 L CB -0.828 41.233 42.059 0.003 0.000 1.364 518 L HN 0.833 nan 8.230 nan 0.000 0.466 519 c N 1.788 120.372 118.600 -0.026 0.000 3.188 519 c HA 0.452 5.022 4.570 0.000 0.000 0.379 519 c C 0.309 174.379 174.090 -0.033 0.000 2.263 519 c CA -0.781 55.526 56.329 -0.036 0.000 1.616 519 c CB 1.609 44.094 42.510 -0.042 0.000 2.632 519 c HN 0.673 nan 8.230 nan 0.000 0.488 520 D N 0.242 120.621 120.400 -0.035 0.000 2.253 520 D HA 0.376 5.016 4.640 0.000 0.000 0.249 520 D C -1.670 174.611 176.300 -0.032 0.000 1.049 520 D CA -1.011 52.970 54.000 -0.031 0.000 0.929 520 D CB 1.290 42.074 40.800 -0.027 0.000 1.176 520 D HN 0.119 nan 8.370 nan 0.000 0.437 521 P HA -0.192 nan 4.420 nan 0.000 0.206 521 P C -0.355 176.926 177.300 -0.032 0.000 1.142 521 P CA 1.120 64.202 63.100 -0.031 0.000 0.946 521 P CB -0.004 31.680 31.700 -0.027 0.000 0.777 522 N N -4.005 114.677 118.700 -0.029 0.000 6.627 522 N HA -0.146 4.595 4.740 0.000 0.000 0.413 522 N C -1.179 174.313 175.510 -0.031 0.000 0.988 522 N CA 0.557 53.592 53.050 -0.025 0.000 1.716 522 N CB -1.753 36.720 38.487 -0.022 0.000 0.767 522 N HN -0.095 nan 8.380 nan 0.000 0.427 523 N N 1.094 119.779 118.700 -0.026 0.000 2.360 523 N HA 0.119 4.859 4.740 0.000 0.000 0.292 523 N C 0.287 175.771 175.510 -0.044 0.000 1.330 523 N CA 0.616 53.646 53.050 -0.033 0.000 1.009 523 N CB -0.878 37.599 38.487 -0.016 0.000 1.419 523 N HN 0.483 nan 8.380 nan 0.000 0.487 524 L N -0.696 120.483 121.223 -0.074 0.000 2.644 524 L HA 0.720 5.061 4.340 0.000 0.000 0.187 524 L C -0.073 176.699 176.870 -0.163 0.000 1.767 524 L CA -0.469 54.321 54.840 -0.084 0.000 3.065 524 L CB 0.039 42.053 42.059 -0.074 0.000 2.923 524 L HN 0.125 nan 8.230 nan 0.000 0.799 525 c N -0.015 118.459 118.600 -0.210 0.000 2.817 525 c HA 0.497 5.067 4.570 0.000 0.000 0.385 525 c C -0.467 173.517 174.090 -0.177 0.000 1.050 525 c CA -0.647 55.579 56.329 -0.171 0.000 1.245 525 c CB 0.168 42.637 42.510 -0.068 0.000 1.706 525 c HN 0.547 nan 8.230 nan 0.000 0.488 526 H N 1.403 120.481 119.070 0.013 0.000 2.660 526 H HA 0.553 5.109 4.556 0.000 0.000 0.374 526 H C 0.437 175.777 175.328 0.019 0.000 1.291 526 H CA 0.526 56.580 56.048 0.010 0.000 1.437 526 H CB 1.256 31.020 29.762 0.004 0.000 1.509 526 H HN 0.768 nan 8.280 nan 0.000 0.614 527 S N -0.665 115.135 115.700 0.166 0.000 2.579 527 S HA 0.582 5.052 4.470 0.000 0.000 0.272 527 S C 0.073 174.736 174.600 0.105 0.000 1.141 527 S CA -0.732 57.534 58.200 0.110 0.000 0.843 527 S CB 1.936 65.179 63.200 0.072 0.000 1.122 527 S HN 0.807 nan 8.310 nan 0.000 0.468 528 G N 0.202 109.066 108.800 0.107 0.000 2.547 528 G HA2 0.507 4.468 3.960 0.000 0.000 0.291 528 G HA3 0.507 4.468 3.960 0.000 0.000 0.291 528 G C 0.640 175.601 174.900 0.101 0.000 1.211 528 G CA -0.855 44.321 45.100 0.127 0.000 0.950 528 G HN 0.808 nan 8.290 nan 0.000 0.504 529 R N -1.162 119.396 120.500 0.097 0.000 2.437 529 R HA 0.149 4.489 4.340 0.000 0.000 0.257 529 R C -0.342 176.027 176.300 0.116 0.000 0.927 529 R CA 0.126 56.289 56.100 0.105 0.000 1.078 529 R CB -0.362 29.970 30.300 0.054 0.000 1.161 529 R HN 0.318 nan 8.270 nan 0.000 0.529 530 T N 1.923 116.555 114.554 0.131 0.000 2.876 530 T HA 0.682 5.032 4.350 0.000 0.000 0.289 530 T C -0.852 173.961 174.700 0.188 0.000 1.014 530 T CA -0.485 61.646 62.100 0.052 0.000 0.986 530 T CB 1.305 70.175 68.868 0.002 0.000 1.021 530 T HN 0.257 nan 8.240 nan 0.000 0.458 531 F N -0.888 119.059 119.950 -0.006 0.000 2.725 531 F HA 0.608 5.135 4.527 0.001 0.000 0.309 531 F C -1.721 174.094 175.800 0.026 0.000 1.132 531 F CA -1.216 56.790 58.000 0.009 0.000 0.957 531 F CB 0.964 39.970 39.000 0.010 0.000 1.286 531 F HN 0.276 nan 8.300 nan 0.000 0.440 532 D N 1.784 122.316 120.400 0.218 0.000 2.193 532 D HA 0.727 5.367 4.640 0.000 0.000 0.249 532 D C -0.637 175.843 176.300 0.300 0.000 1.034 532 D CA -0.104 53.989 54.000 0.156 0.000 0.902 532 D CB 2.002 42.861 40.800 0.097 0.000 1.182 532 D HN 1.012 nan 8.370 nan 0.000 0.436 533 A N 1.304 124.284 122.820 0.266 0.000 2.605 533 A HA 0.308 4.628 4.320 0.000 0.000 0.294 533 A C -1.120 176.578 177.584 0.190 0.000 1.062 533 A CA -0.761 51.475 52.037 0.332 0.000 0.682 533 A CB 1.743 21.154 19.000 0.685 0.000 1.278 533 A HN 0.411 nan 8.150 nan 0.000 0.410 534 Q N 1.553 121.408 119.800 0.091 0.000 2.294 534 Q HA 0.571 4.911 4.340 0.000 0.000 0.257 534 Q C -1.135 174.826 176.000 -0.065 0.000 0.955 534 Q CA 0.068 55.869 55.803 -0.003 0.000 0.936 534 Q CB 0.389 29.095 28.738 -0.052 0.000 1.188 534 Q HN 0.633 nan 8.270 nan 0.000 0.420 535 I N 2.714 123.264 120.570 -0.033 0.000 2.740 535 I HA 0.498 4.668 4.170 0.000 0.000 0.303 535 I C -0.798 175.282 176.117 -0.062 0.000 1.044 535 I CA -1.101 60.168 61.300 -0.052 0.000 1.064 535 I CB 2.301 40.322 38.000 0.034 0.000 1.249 535 I HN 0.318 nan 8.210 nan 0.000 0.433 536 V N 6.689 126.559 119.914 -0.074 0.000 2.610 536 V HA 0.388 4.508 4.120 0.000 0.000 0.288 536 V C -1.236 174.831 176.094 -0.045 0.000 1.055 536 V CA -0.298 61.964 62.300 -0.063 0.000 0.902 536 V CB 1.562 33.334 31.823 -0.084 0.000 1.030 536 V HN 0.431 nan 8.190 nan 0.000 0.448 537 I N 8.260 128.817 120.570 -0.022 0.000 2.310 537 I HA 0.345 4.515 4.170 0.000 0.000 0.287 537 I C 0.869 176.995 176.117 0.014 0.000 1.073 537 I CA 0.126 61.427 61.300 0.002 0.000 1.216 537 I CB 0.816 38.837 38.000 0.035 0.000 1.415 537 I HN 0.638 nan 8.210 nan 0.000 0.480 538 I N 4.048 124.614 120.570 -0.007 0.000 3.852 538 I HA 0.238 4.408 4.170 0.000 0.000 0.170 538 I C 0.435 176.564 176.117 0.020 0.000 1.534 538 I CA -0.699 60.600 61.300 -0.002 0.000 0.791 538 I CB -0.340 37.646 38.000 -0.023 0.000 1.878 538 I HN 0.291 nan 8.210 nan 0.000 0.942 539 E N 1.813 122.017 120.200 0.006 0.000 2.481 539 E HA -0.073 4.277 4.350 0.000 0.000 0.240 539 E C 0.290 176.897 176.600 0.011 0.000 1.193 539 E CA 0.076 56.489 56.400 0.022 0.000 0.955 539 E CB -0.383 29.319 29.700 0.003 0.000 1.006 539 E HN 0.380 nan 8.360 nan 0.000 0.483 540 H N 3.332 122.401 119.070 -0.002 0.000 3.759 540 H HA 0.001 4.557 4.556 0.000 0.000 0.303 540 H C 0.195 175.536 175.328 0.021 0.000 0.968 540 H CA 1.058 57.111 56.048 0.008 0.000 0.951 540 H CB 0.404 30.163 29.762 -0.006 0.000 1.797 540 H HN 0.276 nan 8.280 nan 0.000 1.124 541 K N 0.638 121.210 120.400 0.286 0.000 2.842 541 K HA 0.203 4.523 4.320 0.000 0.000 0.176 541 K C -0.118 176.466 176.600 -0.025 0.000 1.080 541 K CA -0.215 56.203 56.287 0.219 0.000 0.954 541 K CB 1.529 34.089 32.500 0.100 0.000 1.203 541 K HN 0.340 nan 8.250 nan 0.000 0.611 542 S N 0.703 116.134 115.700 -0.447 0.000 3.385 542 S HA 0.491 4.961 4.470 0.000 0.000 0.176 542 S C 0.409 174.643 174.600 -0.610 0.000 0.851 542 S CA -0.358 57.587 58.200 -0.424 0.000 1.039 542 S CB 0.472 63.590 63.200 -0.137 0.000 1.241 542 S HN 0.151 nan 8.310 nan 0.000 0.859 543 I N 0.746 120.922 120.570 -0.656 0.000 3.264 543 I HA 0.573 4.743 4.170 0.000 0.000 0.315 543 I C -1.412 174.619 176.117 -0.144 0.000 1.154 543 I CA -1.005 60.093 61.300 -0.337 0.000 0.962 543 I CB 2.062 39.971 38.000 -0.152 0.000 1.265 543 I HN 0.436 nan 8.210 nan 0.000 0.463 544 I N 2.578 123.144 120.570 -0.007 0.000 2.571 544 I HA 0.299 4.469 4.170 0.000 0.000 0.289 544 I C -0.361 175.824 176.117 0.114 0.000 1.115 544 I CA -0.402 60.887 61.300 -0.019 0.000 1.045 544 I CB 2.121 39.971 38.000 -0.249 0.000 1.238 544 I HN 0.726 nan 8.210 nan 0.000 0.424 545 C N 5.028 124.421 119.300 0.154 0.000 2.531 545 C HA 0.751 5.211 4.460 0.000 0.000 0.369 545 C C -2.440 172.640 174.990 0.149 0.000 1.258 545 C CA -2.348 56.768 59.018 0.163 0.000 1.876 545 C CB 1.452 29.297 27.740 0.176 0.000 2.256 545 C HN 0.474 nan 8.230 nan 0.000 0.510 546 P HA 0.203 nan 4.420 nan 0.000 0.263 546 P C 0.909 178.270 177.300 0.101 0.000 1.162 546 P CA 2.494 65.649 63.100 0.091 0.000 0.758 546 P CB -0.080 31.657 31.700 0.062 0.000 0.773 547 G N 1.256 110.112 108.800 0.095 0.000 2.157 547 G HA2 -0.287 3.674 3.960 0.000 0.000 0.239 547 G HA3 -0.287 3.674 3.960 0.000 0.000 0.239 547 G C -0.109 174.851 174.900 0.100 0.000 0.982 547 G CA -0.034 45.110 45.100 0.073 0.000 0.650 547 G HN 0.629 nan 8.290 nan 0.000 0.527 548 Y N 1.697 122.015 120.300 0.030 0.000 2.480 548 Y HA 0.489 5.039 4.550 0.000 0.000 0.338 548 Y C 0.523 176.438 175.900 0.024 0.000 1.220 548 Y CA 0.513 58.636 58.100 0.039 0.000 1.430 548 Y CB 0.519 39.018 38.460 0.065 0.000 1.311 548 Y HN 0.298 nan 8.280 nan 0.000 0.575 549 N N 2.590 120.969 118.700 -0.535 0.000 2.362 549 N HA 0.859 5.599 4.740 0.000 0.000 0.299 549 N C -1.468 173.791 175.510 -0.418 0.000 1.170 549 N CA -0.276 52.580 53.050 -0.325 0.000 0.825 549 N CB 2.138 40.491 38.487 -0.223 0.000 1.299 549 N HN 0.808 nan 8.380 nan 0.000 0.502 550 A N -0.412 122.346 122.820 -0.104 0.000 2.438 550 A HA 0.602 4.922 4.320 0.000 0.000 0.301 550 A C -1.699 175.906 177.584 0.035 0.000 1.101 550 A CA -0.581 51.453 52.037 -0.004 0.000 0.621 550 A CB 0.294 19.404 19.000 0.183 0.000 1.350 550 A HN 0.319 nan 8.150 nan 0.000 0.496 551 V N 0.358 120.318 119.914 0.078 0.000 2.539 551 V HA 0.606 4.726 4.120 0.000 0.000 0.292 551 V C -0.580 175.599 176.094 0.141 0.000 1.045 551 V CA -0.447 61.894 62.300 0.068 0.000 0.945 551 V CB 1.325 33.181 31.823 0.055 0.000 0.993 551 V HN 0.848 nan 8.190 nan 0.000 0.464 552 L N 4.642 125.903 121.223 0.063 0.000 2.294 552 L HA 0.475 4.816 4.340 0.000 0.000 0.283 552 L C -0.226 176.680 176.870 0.060 0.000 1.015 552 L CA 0.093 54.997 54.840 0.108 0.000 0.831 552 L CB 0.459 42.530 42.059 0.020 0.000 1.217 552 L HN 0.649 nan 8.230 nan 0.000 0.420 553 H N 6.485 125.599 119.070 0.073 0.000 2.594 553 H HA 0.384 4.940 4.556 0.000 0.000 0.304 553 H C -0.030 175.348 175.328 0.083 0.000 1.068 553 H CA -0.336 55.739 56.048 0.045 0.000 1.308 553 H CB 1.533 31.329 29.762 0.056 0.000 1.409 553 H HN 0.650 nan 8.280 nan 0.000 0.460 554 I N 1.308 121.913 120.570 0.059 0.000 5.247 554 I HA 0.050 4.220 4.170 0.000 0.000 0.240 554 I C 1.511 177.649 176.117 0.035 0.000 0.809 554 I CA -0.588 60.747 61.300 0.059 0.000 2.363 554 I CB -0.338 37.613 38.000 -0.081 0.000 1.461 554 I HN 0.541 nan 8.210 nan 0.000 0.496 555 H N 0.718 119.850 119.070 0.103 0.000 3.446 555 H HA 0.076 4.632 4.556 0.000 0.000 0.314 555 H C 1.807 177.174 175.328 0.065 0.000 1.099 555 H CA 1.055 57.153 56.048 0.083 0.000 1.444 555 H CB -1.218 28.584 29.762 0.066 0.000 1.762 555 H HN 0.346 nan 8.280 nan 0.000 0.986 556 T N -0.680 114.015 114.554 0.236 0.000 2.937 556 T HA -0.055 4.296 4.350 0.000 0.000 0.260 556 T C 1.116 175.790 174.700 -0.043 0.000 1.051 556 T CA 0.293 62.449 62.100 0.094 0.000 1.141 556 T CB -1.293 67.639 68.868 0.108 0.000 0.879 556 T HN 0.793 nan 8.240 nan 0.000 0.459 557 C N 1.637 120.856 119.300 -0.134 0.000 2.354 557 C HA 0.341 4.801 4.460 0.000 0.000 0.388 557 C C 0.489 175.351 174.990 -0.213 0.000 1.441 557 C CA -1.240 57.648 59.018 -0.217 0.000 1.562 557 C CB -1.557 25.926 27.740 -0.428 0.000 2.552 557 C HN 0.606 nan 8.230 nan 0.000 0.583 558 I N 1.624 122.082 120.570 -0.186 0.000 2.854 558 I HA 0.414 4.584 4.170 0.000 0.000 0.280 558 I C -0.402 175.606 176.117 -0.181 0.000 1.482 558 I CA -0.221 60.932 61.300 -0.245 0.000 0.884 558 I CB 0.162 37.971 38.000 -0.318 0.000 1.600 558 I HN 0.968 nan 8.210 nan 0.000 0.585 559 E N 2.486 122.611 120.200 -0.125 0.000 2.248 559 E HA 0.463 4.814 4.350 0.000 0.000 0.272 559 E C -0.355 176.213 176.600 -0.053 0.000 1.008 559 E CA -0.478 55.880 56.400 -0.070 0.000 0.856 559 E CB 1.157 30.836 29.700 -0.035 0.000 1.120 559 E HN 0.442 nan 8.360 nan 0.000 0.397 560 E N 1.780 121.957 120.200 -0.038 0.000 2.398 560 E HA 0.363 4.713 4.350 0.000 0.000 0.263 560 E C -1.434 175.154 176.600 -0.019 0.000 1.046 560 E CA -0.275 56.108 56.400 -0.029 0.000 0.908 560 E CB 1.023 30.706 29.700 -0.030 0.000 0.963 560 E HN 0.255 nan 8.360 nan 0.000 0.431 561 V N 2.749 122.654 119.914 -0.016 0.000 3.204 561 V HA 0.429 4.549 4.120 0.000 0.000 0.298 561 V C -1.784 174.300 176.094 -0.017 0.000 1.328 561 V CA -0.573 61.716 62.300 -0.018 0.000 1.035 561 V CB 2.041 33.858 31.823 -0.009 0.000 1.095 561 V HN 0.900 nan 8.190 nan 0.000 0.442 562 E N 4.171 124.352 120.200 -0.031 0.000 2.293 562 E HA 0.524 4.874 4.350 0.000 0.000 0.270 562 E C -1.028 175.562 176.600 -0.017 0.000 0.879 562 E CA -0.875 55.519 56.400 -0.010 0.000 0.756 562 E CB 2.034 31.721 29.700 -0.022 0.000 1.208 562 E HN 0.813 nan 8.360 nan 0.000 0.428 563 I N 2.801 123.401 120.570 0.049 0.000 2.322 563 I HA 0.219 4.389 4.170 0.000 0.000 0.292 563 I C 1.049 177.175 176.117 0.016 0.000 1.060 563 I CA -0.476 60.837 61.300 0.023 0.000 1.309 563 I CB 0.816 38.865 38.000 0.081 0.000 1.415 563 I HN 0.620 nan 8.210 nan 0.000 0.492 564 T N 4.041 118.577 114.554 -0.030 0.000 2.504 564 T HA 0.124 4.474 4.350 0.000 0.000 0.243 564 T C 0.869 175.571 174.700 0.003 0.000 1.206 564 T CA 0.763 62.852 62.100 -0.019 0.000 1.356 564 T CB -0.291 68.553 68.868 -0.041 0.000 0.910 564 T HN 0.802 nan 8.240 nan 0.000 0.393 565 A N 1.015 123.831 122.820 -0.006 0.000 2.330 565 A HA 0.678 4.998 4.320 0.000 0.000 0.329 565 A C -0.960 176.627 177.584 0.005 0.000 1.135 565 A CA -1.145 50.896 52.037 0.006 0.000 0.817 565 A CB 0.717 19.718 19.000 0.003 0.000 1.269 565 A HN 0.663 nan 8.150 nan 0.000 0.469 566 L N 1.005 122.234 121.223 0.010 0.000 2.287 566 L HA 0.511 4.851 4.340 0.000 0.000 0.287 566 L C 0.513 177.381 176.870 -0.004 0.000 1.022 566 L CA -0.478 54.364 54.840 0.004 0.000 0.814 566 L CB -0.195 41.865 42.059 0.003 0.000 1.217 566 L HN 0.550 nan 8.230 nan 0.000 0.420 567 I N -0.135 120.434 120.570 -0.002 0.000 3.527 567 I HA 0.044 4.214 4.170 0.000 0.000 0.210 567 I C 0.745 176.854 176.117 -0.013 0.000 1.029 567 I CA 0.239 61.537 61.300 -0.004 0.000 1.433 567 I CB -0.465 37.538 38.000 0.005 0.000 1.300 567 I HN 0.570 nan 8.210 nan 0.000 0.418 568 C N 1.656 120.949 119.300 -0.011 0.000 2.405 568 C HA 0.440 4.900 4.460 0.000 0.000 0.365 568 C C 0.645 175.618 174.990 -0.030 0.000 1.233 568 C CA -0.506 58.500 59.018 -0.020 0.000 2.230 568 C CB 0.832 28.563 27.740 -0.014 0.000 2.443 568 C HN 0.324 nan 8.230 nan 0.000 0.556 569 L N 4.065 125.261 121.223 -0.044 0.000 2.288 569 L HA 0.365 4.705 4.340 0.000 0.000 0.283 569 L C 0.119 176.962 176.870 -0.045 0.000 1.072 569 L CA -0.001 54.806 54.840 -0.055 0.000 0.862 569 L CB 0.431 42.440 42.059 -0.084 0.000 1.245 569 L HN 0.647 nan 8.230 nan 0.000 0.432 570 V N 4.938 124.831 119.914 -0.036 0.000 2.485 570 V HA 0.067 4.187 4.120 0.000 0.000 0.287 570 V C 0.371 176.445 176.094 -0.034 0.000 1.022 570 V CA -0.238 62.044 62.300 -0.030 0.000 1.067 570 V CB 0.929 32.736 31.823 -0.026 0.000 0.967 570 V HN 0.732 nan 8.190 nan 0.000 0.479 571 D N 4.867 125.249 120.400 -0.030 0.000 2.360 571 D HA 0.164 4.804 4.640 0.000 0.000 0.242 571 D C 0.705 176.990 176.300 -0.026 0.000 1.184 571 D CA -0.074 53.908 54.000 -0.029 0.000 0.930 571 D CB 1.504 42.289 40.800 -0.025 0.000 1.161 571 D HN 0.647 nan 8.370 nan 0.000 0.447 572 K N 0.038 120.423 120.400 -0.024 0.000 2.444 572 K HA 0.025 4.345 4.320 0.000 0.000 0.193 572 K C 0.001 176.591 176.600 -0.017 0.000 1.024 572 K CA 0.073 56.348 56.287 -0.021 0.000 1.077 572 K CB 0.058 32.546 32.500 -0.021 0.000 0.833 572 K HN 0.281 nan 8.250 nan 0.000 0.517 573 K N 0.165 120.555 120.400 -0.016 0.000 2.312 573 K HA 0.189 4.509 4.320 0.000 0.000 0.287 573 K C 0.081 176.674 176.600 -0.011 0.000 1.062 573 K CA -0.052 56.227 56.287 -0.013 0.000 0.934 573 K CB 1.366 33.858 32.500 -0.013 0.000 1.027 573 K HN -0.098 nan 8.250 nan 0.000 0.478 574 S N 2.947 118.641 115.700 -0.009 0.000 3.364 574 S HA -0.215 4.255 4.470 0.000 0.000 0.361 574 S C 1.089 175.685 174.600 -0.007 0.000 1.107 574 S CA 1.201 59.397 58.200 -0.007 0.000 1.029 574 S CB -1.773 61.423 63.200 -0.006 0.000 0.912 574 S HN 1.520 nan 8.310 nan 0.000 0.513 575 G N -0.032 108.762 108.800 -0.009 0.000 2.180 575 G HA2 -0.321 3.639 3.960 0.000 0.000 0.263 575 G HA3 -0.321 3.639 3.960 0.000 0.000 0.263 575 G C -0.231 174.663 174.900 -0.011 0.000 0.989 575 G CA 0.583 45.677 45.100 -0.010 0.000 0.692 575 G HN 0.691 nan 8.290 nan 0.000 0.526 576 E N 0.884 121.077 120.200 -0.011 0.000 2.493 576 E HA 0.141 4.492 4.350 0.000 0.000 0.255 576 E C 1.086 177.677 176.600 -0.014 0.000 0.999 576 E CA 0.383 56.776 56.400 -0.012 0.000 0.934 576 E CB 0.385 30.078 29.700 -0.012 0.000 0.940 576 E HN 0.492 nan 8.360 nan 0.000 0.473 577 K N 1.121 121.514 120.400 -0.012 0.000 2.187 577 K HA 0.041 4.361 4.320 0.000 0.000 0.247 577 K C 0.904 177.493 176.600 -0.018 0.000 1.019 577 K CA -0.131 56.148 56.287 -0.014 0.000 0.893 577 K CB 0.604 33.099 32.500 -0.008 0.000 1.025 577 K HN 0.367 nan 8.250 nan 0.000 0.500 578 S N 0.131 115.818 115.700 -0.022 0.000 2.393 578 S HA 0.153 4.624 4.470 0.000 0.000 0.255 578 S C 0.488 175.075 174.600 -0.021 0.000 1.210 578 S CA 0.338 58.522 58.200 -0.027 0.000 1.013 578 S CB 0.519 63.698 63.200 -0.036 0.000 1.055 578 S HN 0.584 nan 8.310 nan 0.000 0.483 579 K N -0.748 119.638 120.400 -0.022 0.000 2.755 579 K HA 0.222 4.542 4.320 0.000 0.000 0.214 579 K C -0.138 176.453 176.600 -0.016 0.000 1.572 579 K CA 0.420 56.697 56.287 -0.017 0.000 1.020 579 K CB -0.135 32.355 32.500 -0.016 0.000 1.905 579 K HN 0.730 nan 8.250 nan 0.000 0.467 580 T N 0.038 114.580 114.554 -0.020 0.000 2.945 580 T HA 0.460 4.810 4.350 0.000 0.000 0.286 580 T C -0.152 174.532 174.700 -0.026 0.000 1.025 580 T CA -0.956 61.133 62.100 -0.018 0.000 1.039 580 T CB 1.441 70.300 68.868 -0.015 0.000 1.068 580 T HN -0.023 nan 8.240 nan 0.000 0.497 581 R N 2.043 122.531 120.500 -0.020 0.000 2.537 581 R HA 0.313 4.653 4.340 0.000 0.000 0.280 581 R C -2.095 174.183 176.300 -0.037 0.000 1.058 581 R CA -1.116 54.969 56.100 -0.025 0.000 1.057 581 R CB -0.108 30.186 30.300 -0.011 0.000 0.973 581 R HN 0.569 nan 8.270 nan 0.000 0.438 582 P HA 0.226 nan 4.420 nan 0.000 0.278 582 P C 0.002 177.279 177.300 -0.039 0.000 1.258 582 P CA -0.637 62.402 63.100 -0.101 0.000 0.811 582 P CB 0.857 32.432 31.700 -0.208 0.000 1.063 583 R N 0.269 120.778 120.500 0.015 0.000 2.093 583 R HA 0.114 4.454 4.340 0.000 0.000 0.224 583 R C 0.962 177.379 176.300 0.195 0.000 1.101 583 R CA 1.207 57.386 56.100 0.132 0.000 0.979 583 R CB -0.744 29.698 30.300 0.237 0.000 0.877 583 R HN 0.653 nan 8.270 nan 0.000 0.441 584 F N -2.922 117.022 119.950 -0.010 0.000 2.675 584 F HA 0.690 5.218 4.527 0.001 0.000 0.324 584 F C -0.982 174.801 175.800 -0.028 0.000 1.106 584 F CA -1.551 56.438 58.000 -0.018 0.000 0.970 584 F CB 1.503 40.490 39.000 -0.023 0.000 1.385 584 F HN -0.314 nan 8.300 nan 0.000 0.489 585 V N 2.439 122.376 119.914 0.037 0.000 2.524 585 V HA 0.430 4.550 4.120 0.000 0.000 0.297 585 V C -0.526 175.601 176.094 0.056 0.000 1.035 585 V CA -0.617 61.634 62.300 -0.081 0.000 0.867 585 V CB 1.389 33.178 31.823 -0.057 0.000 1.004 585 V HN 0.948 nan 8.190 nan 0.000 0.426 586 K N 3.684 124.101 120.400 0.028 0.000 2.140 586 K HA 0.357 4.677 4.320 0.000 0.000 0.237 586 K C 0.341 176.949 176.600 0.015 0.000 1.045 586 K CA -0.199 56.131 56.287 0.073 0.000 0.896 586 K CB 0.523 33.079 32.500 0.094 0.000 1.122 586 K HN 0.827 nan 8.250 nan 0.000 0.503 587 Q N 0.201 120.003 119.800 0.003 0.000 2.417 587 Q HA -0.039 4.301 4.340 0.000 0.000 0.241 587 Q C -0.653 175.357 176.000 0.016 0.000 1.008 587 Q CA 0.616 56.438 55.803 0.032 0.000 0.901 587 Q CB 0.577 29.337 28.738 0.037 0.000 1.259 587 Q HN 0.667 nan 8.270 nan 0.000 0.489 588 D N -0.090 120.320 120.400 0.016 0.000 3.006 588 D HA -0.211 4.429 4.640 0.000 0.000 0.208 588 D C -0.518 175.773 176.300 -0.015 0.000 1.116 588 D CA 1.288 55.287 54.000 -0.001 0.000 0.998 588 D CB -0.508 40.291 40.800 -0.002 0.000 1.124 588 D HN 0.544 nan 8.370 nan 0.000 0.413 589 Q N -0.763 119.026 119.800 -0.018 0.000 2.222 589 Q HA 0.588 4.928 4.340 0.000 0.000 0.211 589 Q C -0.200 175.778 176.000 -0.038 0.000 1.013 589 Q CA -0.581 55.201 55.803 -0.035 0.000 0.993 589 Q CB 1.513 30.220 28.738 -0.051 0.000 1.151 589 Q HN 0.041 nan 8.270 nan 0.000 0.544 590 V N -0.270 119.616 119.914 -0.045 0.000 2.925 590 V HA 0.676 4.796 4.120 0.000 0.000 0.311 590 V C -0.541 175.527 176.094 -0.044 0.000 1.104 590 V CA -0.873 61.400 62.300 -0.045 0.000 0.954 590 V CB 1.312 33.107 31.823 -0.045 0.000 1.022 590 V HN 1.087 nan 8.190 nan 0.000 0.427 591 C N 2.275 121.554 119.300 -0.035 0.000 3.259 591 C HA 0.803 5.263 4.460 0.000 0.000 0.344 591 C C -1.133 173.853 174.990 -0.006 0.000 1.401 591 C CA -1.015 57.987 59.018 -0.026 0.000 1.219 591 C CB 1.048 28.769 27.740 -0.032 0.000 1.521 591 C HN 1.049 nan 8.230 nan 0.000 0.455 592 I N 0.548 121.121 120.570 0.004 0.000 2.404 592 I HA 0.865 5.035 4.170 0.000 0.000 0.293 592 I C -0.020 176.116 176.117 0.031 0.000 0.992 592 I CA -0.503 60.815 61.300 0.030 0.000 1.149 592 I CB 1.327 39.345 38.000 0.030 0.000 1.315 592 I HN 1.210 nan 8.210 nan 0.000 0.446 593 A N 5.432 128.284 122.820 0.053 0.000 2.566 593 A HA 0.754 5.074 4.320 0.000 0.000 0.292 593 A C -1.060 176.527 177.584 0.005 0.000 1.112 593 A CA -0.920 51.135 52.037 0.029 0.000 0.707 593 A CB 2.086 21.105 19.000 0.032 0.000 1.302 593 A HN 0.832 nan 8.150 nan 0.000 0.409 594 R N 0.035 120.510 120.500 -0.042 0.000 2.474 594 R HA 0.714 5.055 4.340 0.000 0.000 0.295 594 R C -1.856 174.316 176.300 -0.213 0.000 0.980 594 R CA -0.492 55.536 56.100 -0.120 0.000 0.934 594 R CB 0.775 31.027 30.300 -0.080 0.000 1.101 594 R HN 0.551 nan 8.270 nan 0.000 0.469 595 L N 3.313 124.264 121.223 -0.455 0.000 2.431 595 L HA 0.513 4.854 4.340 0.000 0.000 0.266 595 L C -0.529 176.020 176.870 -0.534 0.000 0.978 595 L CA -0.515 53.988 54.840 -0.561 0.000 0.822 595 L CB 1.952 43.466 42.059 -0.908 0.000 1.310 595 L HN 0.477 nan 8.230 nan 0.000 0.409 596 R N 0.928 121.264 120.500 -0.273 0.000 2.387 596 R HA 0.485 4.825 4.340 0.000 0.000 0.314 596 R C -0.328 175.918 176.300 -0.091 0.000 0.958 596 R CA -0.508 55.498 56.100 -0.157 0.000 0.846 596 R CB 2.047 32.295 30.300 -0.088 0.000 1.147 596 R HN 0.705 nan 8.270 nan 0.000 0.447 597 T N 1.027 115.568 114.554 -0.023 0.000 2.899 597 T HA 0.265 4.616 4.350 0.000 0.000 0.295 597 T C 1.573 176.276 174.700 0.005 0.000 1.033 597 T CA 0.265 62.375 62.100 0.017 0.000 1.084 597 T CB 1.162 70.071 68.868 0.069 0.000 0.979 597 T HN 0.604 nan 8.240 nan 0.000 0.532 598 A N 4.064 126.885 122.820 0.002 0.000 1.837 598 A HA 0.150 4.470 4.320 0.000 0.000 0.216 598 A C 1.982 179.573 177.584 0.012 0.000 1.210 598 A CA 2.188 54.225 52.037 0.000 0.000 0.632 598 A CB -1.564 17.434 19.000 -0.003 0.000 0.843 598 A HN 1.034 nan 8.150 nan 0.000 0.448 599 G N -2.722 106.092 108.800 0.024 0.000 2.543 599 G HA2 0.448 4.408 3.960 0.000 0.000 0.221 599 G HA3 0.448 4.408 3.960 0.000 0.000 0.221 599 G C -0.007 174.922 174.900 0.049 0.000 1.902 599 G CA 0.905 46.025 45.100 0.034 0.000 0.838 599 G HN 0.566 nan 8.290 nan 0.000 0.650 600 T N 0.896 115.491 114.554 0.068 0.000 2.921 600 T HA 0.559 4.909 4.350 0.000 0.000 0.297 600 T C -1.048 173.717 174.700 0.109 0.000 1.013 600 T CA -0.351 61.799 62.100 0.083 0.000 0.990 600 T CB 2.295 71.206 68.868 0.072 0.000 1.023 600 T HN 0.061 nan 8.240 nan 0.000 0.447 601 I N 1.985 122.623 120.570 0.114 0.000 2.607 601 I HA 0.410 4.580 4.170 0.000 0.000 0.305 601 I C 0.657 176.872 176.117 0.164 0.000 0.995 601 I CA -1.050 60.330 61.300 0.133 0.000 1.148 601 I CB 1.563 39.616 38.000 0.088 0.000 1.323 601 I HN 0.865 nan 8.210 nan 0.000 0.461 602 C N 5.636 125.082 119.300 0.243 0.000 2.246 602 C HA 0.660 5.120 4.460 0.000 0.000 0.329 602 C C 0.027 175.149 174.990 0.220 0.000 1.221 602 C CA -0.962 58.166 59.018 0.183 0.000 1.697 602 C CB -0.439 27.376 27.740 0.124 0.000 2.312 602 C HN 0.590 nan 8.230 nan 0.000 0.509 603 L N 3.022 124.327 121.223 0.137 0.000 2.342 603 L HA 0.730 5.071 4.340 0.000 0.000 0.271 603 L C -0.593 176.332 176.870 0.092 0.000 1.008 603 L CA 0.104 55.001 54.840 0.094 0.000 0.818 603 L CB 1.911 43.973 42.059 0.005 0.000 1.296 603 L HN 0.697 nan 8.230 nan 0.000 0.427 604 E N 0.827 121.074 120.200 0.079 0.000 2.383 604 E HA 0.289 4.639 4.350 0.000 0.000 0.275 604 E C -0.877 175.760 176.600 0.061 0.000 0.918 604 E CA -0.490 55.961 56.400 0.084 0.000 0.764 604 E CB 2.235 32.010 29.700 0.125 0.000 1.252 604 E HN 0.625 nan 8.360 nan 0.000 0.449 605 T N -0.936 113.644 114.554 0.043 0.000 2.884 605 T HA 0.169 4.519 4.350 0.000 0.000 0.298 605 T C 1.192 175.968 174.700 0.128 0.000 0.998 605 T CA -0.486 61.662 62.100 0.079 0.000 1.124 605 T CB 0.238 69.138 68.868 0.055 0.000 0.931 605 T HN 0.422 nan 8.240 nan 0.000 0.531 606 F N 2.726 122.708 119.950 0.053 0.000 2.087 606 F HA -0.081 4.446 4.527 0.000 0.000 0.299 606 F C 2.403 178.231 175.800 0.046 0.000 1.100 606 F CA 1.768 59.804 58.000 0.060 0.000 1.226 606 F CB -0.162 38.868 39.000 0.049 0.000 0.983 606 F HN 0.633 nan 8.300 nan 0.000 0.479 607 K N -0.198 120.316 120.400 0.190 0.000 2.515 607 K HA -0.139 4.181 4.320 0.000 0.000 0.196 607 K C 0.852 177.430 176.600 -0.038 0.000 1.038 607 K CA 1.127 57.459 56.287 0.076 0.000 0.967 607 K CB -0.228 32.337 32.500 0.108 0.000 0.780 607 K HN 0.423 nan 8.250 nan 0.000 0.483 608 D N -1.202 119.157 120.400 -0.068 0.000 2.626 608 D HA 0.062 4.702 4.640 0.000 0.000 0.260 608 D C -0.604 175.620 176.300 -0.128 0.000 1.281 608 D CA 0.043 53.934 54.000 -0.183 0.000 1.098 608 D CB 0.373 41.025 40.800 -0.247 0.000 0.923 608 D HN -0.165 nan 8.370 nan 0.000 0.233 609 F N 1.229 121.140 119.950 -0.065 0.000 2.368 609 F HA 0.283 4.810 4.527 0.000 0.000 0.362 609 F C -1.453 174.269 175.800 -0.129 0.000 1.137 609 F CA -2.614 55.329 58.000 -0.094 0.000 1.161 609 F CB 1.046 40.013 39.000 -0.055 0.000 1.265 609 F HN 0.119 nan 8.300 nan 0.000 0.530 610 P HA -0.169 nan 4.420 nan 0.000 0.229 610 P C 1.264 178.540 177.300 -0.041 0.000 1.160 610 P CA 0.917 63.799 63.100 -0.364 0.000 0.777 610 P CB 0.197 31.338 31.700 -0.932 0.000 0.814 611 Q N -0.150 119.654 119.800 0.006 0.000 2.291 611 Q HA -0.081 4.259 4.340 0.000 0.000 0.206 611 Q C 1.397 177.478 176.000 0.135 0.000 0.976 611 Q CA 1.299 57.139 55.803 0.062 0.000 0.875 611 Q CB -0.905 27.837 28.738 0.006 0.000 0.927 611 Q HN 0.301 nan 8.270 nan 0.000 0.450 612 M N 0.176 119.863 119.600 0.146 0.000 2.551 612 M HA 0.283 4.763 4.480 0.000 0.000 0.252 612 M C 0.870 177.321 176.300 0.251 0.000 1.219 612 M CA 0.569 55.994 55.300 0.208 0.000 0.978 612 M CB 0.955 33.633 32.600 0.129 0.000 1.533 612 M HN 0.342 nan 8.290 nan 0.000 0.474 613 G N 0.186 109.155 108.800 0.280 0.000 2.798 613 G HA2 0.102 4.063 3.960 0.000 0.000 0.202 613 G HA3 0.102 4.063 3.960 0.000 0.000 0.202 613 G C 0.548 175.725 174.900 0.463 0.000 1.149 613 G CA -0.373 44.956 45.100 0.381 0.000 0.713 613 G HN 0.282 nan 8.290 nan 0.000 0.749 614 R N 1.156 121.959 120.500 0.505 0.000 2.446 614 R HA 0.323 4.663 4.340 0.000 0.000 0.325 614 R C -0.681 175.727 176.300 0.181 0.000 0.997 614 R CA -0.082 56.153 56.100 0.226 0.000 1.010 614 R CB -0.334 30.121 30.300 0.259 0.000 0.946 614 R HN 0.292 nan 8.270 nan 0.000 0.422 615 F N 0.573 120.562 119.950 0.065 0.000 2.618 615 F HA 0.646 5.173 4.527 0.001 0.000 0.332 615 F C -0.625 175.207 175.800 0.052 0.000 1.061 615 F CA -1.117 56.924 58.000 0.068 0.000 0.974 615 F CB 1.756 40.798 39.000 0.070 0.000 1.310 615 F HN 0.227 nan 8.300 nan 0.000 0.491 616 T N 2.341 117.115 114.554 0.366 0.000 2.928 616 T HA 0.503 4.854 4.350 0.000 0.000 0.296 616 T C -1.527 173.354 174.700 0.301 0.000 1.000 616 T CA -0.690 61.519 62.100 0.182 0.000 0.989 616 T CB 0.836 69.704 68.868 0.000 0.000 1.005 616 T HN 0.636 nan 8.240 nan 0.000 0.442 617 L N 4.549 125.924 121.223 0.254 0.000 2.385 617 L HA 0.461 4.802 4.340 0.000 0.000 0.285 617 L C 0.671 177.629 176.870 0.147 0.000 1.125 617 L CA 0.063 55.047 54.840 0.240 0.000 0.890 617 L CB -0.093 42.109 42.059 0.238 0.000 1.251 617 L HN 0.658 nan 8.230 nan 0.000 0.445 618 R N 2.349 122.950 120.500 0.169 0.000 2.229 618 R HA 0.358 4.698 4.340 0.000 0.000 0.328 618 R C -0.778 175.596 176.300 0.124 0.000 1.009 618 R CA -0.195 55.967 56.100 0.105 0.000 0.864 618 R CB 0.567 30.923 30.300 0.094 0.000 1.085 618 R HN 0.448 nan 8.270 nan 0.000 0.453 619 D N 3.506 123.954 120.400 0.081 0.000 2.629 619 D HA 0.258 4.898 4.640 0.000 0.000 0.250 619 D C -0.212 176.112 176.300 0.040 0.000 1.126 619 D CA -0.211 53.829 54.000 0.067 0.000 0.852 619 D CB 1.023 41.884 40.800 0.102 0.000 1.335 619 D HN 0.637 nan 8.370 nan 0.000 0.518 620 E N 1.386 121.605 120.200 0.032 0.000 3.213 620 E HA -0.247 4.103 4.350 0.000 0.000 0.374 620 E C 1.214 177.832 176.600 0.031 0.000 1.500 620 E CA 2.168 58.584 56.400 0.026 0.000 1.497 620 E CB -1.346 28.367 29.700 0.022 0.000 1.692 620 E HN 0.550 nan 8.360 nan 0.000 0.494 621 G N -0.224 108.589 108.800 0.022 0.000 2.688 621 G HA2 0.063 4.024 3.960 0.000 0.000 0.214 621 G HA3 0.063 4.024 3.960 0.000 0.000 0.214 621 G C -0.231 174.672 174.900 0.005 0.000 1.211 621 G CA 0.332 45.441 45.100 0.016 0.000 0.853 621 G HN 0.241 nan 8.290 nan 0.000 0.591 622 K N 1.668 122.068 120.400 0.001 0.000 2.502 622 K HA -0.022 4.298 4.320 0.000 0.000 0.268 622 K C -0.124 176.463 176.600 -0.022 0.000 1.025 622 K CA 0.394 56.675 56.287 -0.011 0.000 1.139 622 K CB 0.029 32.524 32.500 -0.008 0.000 0.810 622 K HN 0.144 nan 8.250 nan 0.000 0.483 623 T N 5.855 120.387 114.554 -0.036 0.000 3.455 623 T HA 0.088 4.438 4.350 0.000 0.000 0.286 623 T C 1.544 176.215 174.700 -0.048 0.000 1.157 623 T CA -0.178 61.893 62.100 -0.049 0.000 1.090 623 T CB -0.241 68.586 68.868 -0.069 0.000 1.112 623 T HN 0.534 nan 8.240 nan 0.000 0.779 624 I N 1.620 122.158 120.570 -0.053 0.000 2.530 624 I HA -0.074 4.096 4.170 0.000 0.000 0.257 624 I C 1.054 177.113 176.117 -0.097 0.000 1.179 624 I CA 0.809 62.033 61.300 -0.126 0.000 1.440 624 I CB 0.056 37.919 38.000 -0.228 0.000 1.087 624 I HN 0.639 nan 8.210 nan 0.000 0.440 625 A N -0.517 122.275 122.820 -0.046 0.000 2.586 625 A HA 0.624 4.944 4.320 0.000 0.000 0.290 625 A C -1.175 176.381 177.584 -0.047 0.000 1.086 625 A CA -0.590 51.423 52.037 -0.039 0.000 0.665 625 A CB 0.958 19.941 19.000 -0.028 0.000 1.279 625 A HN -0.015 nan 8.150 nan 0.000 0.423 626 I N 1.295 121.809 120.570 -0.092 0.000 2.389 626 I HA 0.538 4.708 4.170 0.000 0.000 0.288 626 I C 0.551 176.472 176.117 -0.327 0.000 0.999 626 I CA -0.392 60.802 61.300 -0.176 0.000 1.129 626 I CB 1.775 39.679 38.000 -0.161 0.000 1.288 626 I HN 0.832 nan 8.210 nan 0.000 0.444 627 G N 5.027 113.431 108.800 -0.661 0.000 2.432 627 G HA2 0.607 4.567 3.960 0.000 0.000 0.331 627 G HA3 0.607 4.567 3.960 0.000 0.000 0.331 627 G C -1.080 172.949 174.900 -1.453 0.000 1.170 627 G CA -0.499 43.788 45.100 -1.356 0.000 0.943 627 G HN 0.523 nan 8.290 nan 0.000 0.483 628 K N 1.347 121.237 120.400 -0.850 0.000 2.637 628 K HA 0.342 4.662 4.320 0.000 0.000 0.248 628 K C -0.856 175.769 176.600 0.042 0.000 0.971 628 K CA -0.640 55.387 56.287 -0.434 0.000 0.858 628 K CB 2.385 34.557 32.500 -0.547 0.000 1.170 628 K HN 0.423 nan 8.250 nan 0.000 0.443 629 V N 6.457 126.552 119.914 0.302 0.000 2.521 629 V HA 0.137 4.257 4.120 0.000 0.000 0.286 629 V C 0.253 176.485 176.094 0.229 0.000 1.034 629 V CA 0.411 62.910 62.300 0.331 0.000 1.045 629 V CB 0.473 32.369 31.823 0.121 0.000 0.974 629 V HN 0.846 nan 8.190 nan 0.000 0.480 630 L N 4.785 126.137 121.223 0.215 0.000 2.488 630 L HA 0.444 4.784 4.340 0.000 0.000 0.186 630 L C 1.105 178.050 176.870 0.124 0.000 1.124 630 L CA 0.251 55.182 54.840 0.152 0.000 0.838 630 L CB 0.059 42.192 42.059 0.124 0.000 1.107 630 L HN 0.537 nan 8.230 nan 0.000 0.494 631 K N 1.219 121.706 120.400 0.145 0.000 2.394 631 K HA 0.381 4.702 4.320 0.000 0.000 0.260 631 K C -1.210 175.478 176.600 0.146 0.000 0.967 631 K CA -0.397 55.956 56.287 0.109 0.000 0.855 631 K CB 1.367 33.918 32.500 0.085 0.000 1.101 631 K HN -0.010 nan 8.250 nan 0.000 0.433 632 L N 6.022 127.301 121.223 0.093 0.000 2.283 632 L HA 0.295 4.635 4.340 0.000 0.000 0.287 632 L C -1.042 175.869 176.870 0.070 0.000 1.073 632 L CA -0.725 54.179 54.840 0.106 0.000 0.822 632 L CB 0.784 42.862 42.059 0.030 0.000 1.186 632 L HN 0.357 nan 8.230 nan 0.000 0.436 633 V N 5.931 125.904 119.914 0.098 0.000 2.334 633 V HA 0.536 4.657 4.120 0.000 0.000 0.281 633 V C -2.077 174.044 176.094 0.045 0.000 1.016 633 V CA -1.342 60.989 62.300 0.051 0.000 0.832 633 V CB 0.870 32.716 31.823 0.040 0.000 0.999 633 V HN 0.636 nan 8.190 nan 0.000 0.439 634 P HA 0.000 nan 4.420 nan 0.000 0.216 634 P CA 0.000 63.105 63.100 0.007 0.000 0.800 634 P CB 0.000 31.701 31.700 0.002 0.000 0.726