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_E 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 0.000 176.061 176.117 -0.094 0.000 1.063 440 I CA 0.000 61.246 61.300 -0.090 0.000 1.566 440 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 441 R N 3.666 124.095 120.500 -0.119 0.000 2.510 441 R HA 0.750 5.090 4.340 -0.000 0.000 0.294 441 R C -1.992 174.254 176.300 -0.090 0.000 1.056 441 R CA -0.447 55.586 56.100 -0.112 0.000 0.918 441 R CB 1.923 32.128 30.300 -0.159 0.000 1.187 441 R HN 0.733 nan 8.270 nan 0.000 0.437 442 L N 5.215 126.401 121.223 -0.062 0.000 2.388 442 L HA 0.612 4.952 4.340 -0.000 0.000 0.267 442 L C -2.590 174.267 176.870 -0.023 0.000 0.995 442 L CA -1.807 53.008 54.840 -0.041 0.000 0.864 442 L CB 1.874 43.916 42.059 -0.028 0.000 1.216 442 L HN 0.424 nan 8.230 nan 0.000 0.430 443 P HA 0.182 nan 4.420 nan 0.000 0.265 443 P C -0.543 176.781 177.300 0.040 0.000 1.222 443 P CA 0.421 63.536 63.100 0.025 0.000 0.767 443 P CB 0.341 32.074 31.700 0.054 0.000 0.801 444 I N 3.996 124.598 120.570 0.053 0.000 2.379 444 I HA 0.004 4.174 4.170 -0.000 0.000 0.290 444 I C 1.443 177.558 176.117 -0.003 0.000 1.063 444 I CA -0.095 61.215 61.300 0.016 0.000 1.351 444 I CB 1.055 39.064 38.000 0.016 0.000 1.410 444 I HN 0.197 nan 8.210 nan 0.000 0.505 445 V N 3.889 123.797 119.914 -0.011 0.000 2.949 445 V HA 0.111 4.231 4.120 -0.000 0.000 0.245 445 V C 0.310 176.386 176.094 -0.031 0.000 1.086 445 V CA 1.010 63.303 62.300 -0.012 0.000 1.097 445 V CB -0.306 31.520 31.823 0.005 0.000 0.762 445 V HN 0.704 nan 8.190 nan 0.000 0.470 446 D N -0.761 119.612 120.400 -0.044 0.000 2.661 446 D HA 0.467 5.107 4.640 -0.000 0.000 0.228 446 D C -0.974 175.261 176.300 -0.108 0.000 1.183 446 D CA -0.504 53.467 54.000 -0.048 0.000 0.844 446 D CB 2.546 43.346 40.800 0.001 0.000 1.555 446 D HN 0.057 nan 8.370 nan 0.000 0.453 447 K N 1.917 122.272 120.400 -0.075 0.000 2.371 447 K HA 0.647 4.967 4.320 -0.000 0.000 0.251 447 K C -1.618 174.984 176.600 0.004 0.000 0.934 447 K CA -0.690 55.544 56.287 -0.089 0.000 0.798 447 K CB 1.863 34.337 32.500 -0.043 0.000 1.204 447 K HN 0.635 nan 8.250 nan 0.000 0.427 448 Y N -0.349 119.950 120.300 -0.002 0.000 2.721 448 Y HA 0.284 4.834 4.550 -0.000 0.000 0.357 448 Y C -1.819 174.084 175.900 0.004 0.000 1.183 448 Y CA -1.349 56.750 58.100 -0.001 0.000 1.231 448 Y CB 0.834 39.292 38.460 -0.003 0.000 1.390 448 Y HN 0.260 nan 8.280 nan 0.000 0.488 449 K N 3.203 123.783 120.400 0.301 0.000 2.257 449 K HA 0.195 4.515 4.320 -0.000 0.000 0.270 449 K C -1.252 175.453 176.600 0.174 0.000 1.098 449 K CA 0.366 56.770 56.287 0.195 0.000 0.943 449 K CB 1.024 33.583 32.500 0.098 0.000 1.316 449 K HN 1.065 nan 8.250 nan 0.000 0.447 450 D N 2.923 123.466 120.400 0.237 0.000 2.931 450 D HA 0.076 4.716 4.640 -0.000 0.000 0.241 450 D C -0.254 176.097 176.300 0.085 0.000 1.494 450 D CA 0.031 54.097 54.000 0.110 0.000 1.260 450 D CB 0.254 41.142 40.800 0.146 0.000 0.953 450 D HN 0.311 nan 8.370 nan 0.000 0.240 451 M N 1.163 120.825 119.600 0.104 0.000 3.347 451 M HA 0.476 4.956 4.480 -0.000 0.000 0.260 451 M C 0.132 176.473 176.300 0.068 0.000 1.362 451 M CA 0.358 55.699 55.300 0.067 0.000 1.497 451 M CB 0.133 32.768 32.600 0.059 0.000 1.080 451 M HN 0.534 nan 8.290 nan 0.000 0.592 452 G N 0.381 109.220 108.800 0.065 0.000 2.568 452 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.222 452 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.222 452 G C -0.423 174.521 174.900 0.073 0.000 1.321 452 G CA -0.669 44.465 45.100 0.057 0.000 0.893 452 G HN 0.409 nan 8.290 nan 0.000 0.569 453 T N 0.490 115.074 114.554 0.049 0.000 2.856 453 T HA 0.557 4.907 4.350 -0.000 0.000 0.292 453 T C 0.274 174.968 174.700 -0.010 0.000 0.980 453 T CA 0.302 62.422 62.100 0.034 0.000 1.091 453 T CB 1.181 70.065 68.868 0.028 0.000 0.936 453 T HN 1.080 nan 8.240 nan 0.000 0.503 454 V N 3.633 123.491 119.914 -0.094 0.000 2.962 454 V HA 0.734 4.854 4.120 -0.000 0.000 0.313 454 V C -0.598 175.281 176.094 -0.358 0.000 1.099 454 V CA -0.762 61.385 62.300 -0.256 0.000 0.971 454 V CB 2.430 33.984 31.823 -0.449 0.000 1.028 454 V HN 0.630 nan 8.190 nan 0.000 0.430 455 V N 3.613 123.356 119.914 -0.286 0.000 2.808 455 V HA 0.582 4.702 4.120 -0.000 0.000 0.308 455 V C -1.240 174.745 176.094 -0.181 0.000 1.099 455 V CA -0.462 61.710 62.300 -0.214 0.000 0.920 455 V CB 1.995 33.761 31.823 -0.097 0.000 1.014 455 V HN 0.660 nan 8.190 nan 0.000 0.425 456 L N 3.503 124.636 121.223 -0.150 0.000 2.365 456 L HA 1.037 5.377 4.340 -0.000 0.000 0.273 456 L C 0.475 177.319 176.870 -0.042 0.000 1.000 456 L CA 0.254 55.044 54.840 -0.083 0.000 0.819 456 L CB 1.966 43.988 42.059 -0.062 0.000 1.284 456 L HN 0.884 nan 8.230 nan 0.000 0.418 457 G N 1.041 109.826 108.800 -0.024 0.000 2.488 457 G HA2 0.399 4.359 3.960 -0.000 0.000 0.301 457 G HA3 0.399 4.359 3.960 -0.000 0.000 0.301 457 G C -2.044 172.852 174.900 -0.007 0.000 1.339 457 G CA -0.737 44.358 45.100 -0.009 0.000 0.803 457 G HN 0.361 nan 8.290 nan 0.000 0.482 458 K N 0.315 120.714 120.400 -0.002 0.000 2.159 458 K HA 0.489 4.809 4.320 -0.000 0.000 0.266 458 K C -0.277 176.311 176.600 -0.021 0.000 0.975 458 K CA -0.761 55.521 56.287 -0.008 0.000 0.865 458 K CB 1.482 33.982 32.500 -0.000 0.000 1.087 458 K HN 0.344 nan 8.250 nan 0.000 0.446 459 L N 5.664 126.870 121.223 -0.029 0.000 2.404 459 L HA 0.070 4.410 4.340 -0.000 0.000 0.277 459 L C 0.594 177.428 176.870 -0.061 0.000 1.184 459 L CA 0.034 54.847 54.840 -0.044 0.000 1.013 459 L CB 0.219 42.254 42.059 -0.041 0.000 1.318 459 L HN 0.781 nan 8.230 nan 0.000 0.435 460 E N 1.331 121.486 120.200 -0.074 0.000 2.418 460 E HA -0.016 4.334 4.350 -0.000 0.000 0.197 460 E C 0.279 176.785 176.600 -0.156 0.000 1.026 460 E CA 0.225 56.567 56.400 -0.097 0.000 0.862 460 E CB 0.358 30.005 29.700 -0.089 0.000 0.799 460 E HN 0.498 nan 8.360 nan 0.000 0.518 461 S N -1.250 114.351 115.700 -0.166 0.000 2.602 461 S HA 0.436 4.906 4.470 -0.000 0.000 0.301 461 S C -0.864 173.634 174.600 -0.170 0.000 1.091 461 S CA 0.127 58.191 58.200 -0.227 0.000 0.895 461 S CB 0.821 63.774 63.200 -0.412 0.000 1.090 461 S HN 0.335 nan 8.310 nan 0.000 0.449 462 G N 3.157 111.873 108.800 -0.140 0.000 3.137 462 G HA2 0.019 3.979 3.960 -0.000 0.000 0.686 462 G HA3 0.019 3.979 3.960 -0.000 0.000 0.686 462 G C -0.226 174.633 174.900 -0.070 0.000 0.988 462 G CA -0.240 44.802 45.100 -0.096 0.000 0.789 462 G HN 1.990 nan 8.290 nan 0.000 0.544 463 S N 1.309 116.978 115.700 -0.052 0.000 2.564 463 S HA 0.571 5.040 4.470 -0.000 0.000 0.278 463 S C 0.510 175.089 174.600 -0.035 0.000 1.333 463 S CA -0.081 58.095 58.200 -0.040 0.000 1.048 463 S CB 2.011 65.192 63.200 -0.032 0.000 0.900 463 S HN 1.740 nan 8.310 nan 0.000 0.505 464 I N 2.145 122.696 120.570 -0.031 0.000 2.382 464 I HA 0.427 4.597 4.170 -0.000 0.000 0.286 464 I C -0.938 175.167 176.117 -0.020 0.000 1.002 464 I CA -0.706 60.578 61.300 -0.026 0.000 1.135 464 I CB 0.395 38.379 38.000 -0.027 0.000 1.288 464 I HN 0.716 nan 8.210 nan 0.000 0.448 465 C N 6.364 125.653 119.300 -0.018 0.000 2.463 465 C HA 0.266 4.726 4.460 -0.000 0.000 0.380 465 C C 0.460 175.443 174.990 -0.013 0.000 1.264 465 C CA -0.617 58.392 59.018 -0.015 0.000 2.161 465 C CB 0.684 28.416 27.740 -0.014 0.000 2.515 465 C HN 0.767 nan 8.230 nan 0.000 0.565 466 K N 1.881 122.275 120.400 -0.010 0.000 2.473 466 K HA 0.271 4.591 4.320 -0.000 0.000 0.277 466 K C 1.315 177.910 176.600 -0.008 0.000 1.052 466 K CA 1.414 57.696 56.287 -0.008 0.000 1.114 466 K CB -0.276 32.220 32.500 -0.006 0.000 0.869 466 K HN 1.070 nan 8.250 nan 0.000 0.481 467 G N 3.026 111.821 108.800 -0.008 0.000 3.329 467 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.220 467 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.220 467 G C -0.221 174.673 174.900 -0.010 0.000 1.358 467 G CA 0.107 45.202 45.100 -0.008 0.000 0.856 467 G HN 0.692 nan 8.290 nan 0.000 0.551 468 Q N 2.162 121.955 119.800 -0.011 0.000 2.398 468 Q HA 0.056 4.396 4.340 -0.000 0.000 0.329 468 Q C 0.499 176.490 176.000 -0.015 0.000 1.079 468 Q CA 0.384 56.179 55.803 -0.013 0.000 1.041 468 Q CB 0.219 28.949 28.738 -0.014 0.000 1.084 468 Q HN 0.585 nan 8.270 nan 0.000 0.386 469 Q N 1.887 121.677 119.800 -0.017 0.000 2.748 469 Q HA -0.150 4.190 4.340 -0.000 0.000 0.385 469 Q C -0.159 175.830 176.000 -0.019 0.000 1.156 469 Q CA 1.091 56.882 55.803 -0.020 0.000 1.143 469 Q CB -0.027 28.696 28.738 -0.024 0.000 1.138 469 Q HN 0.384 nan 8.270 nan 0.000 0.445 470 L N 0.913 122.126 121.223 -0.018 0.000 2.421 470 L HA 0.706 5.046 4.340 -0.000 0.000 0.267 470 L C 0.044 176.900 176.870 -0.022 0.000 1.036 470 L CA -0.917 53.912 54.840 -0.019 0.000 0.829 470 L CB 0.937 42.989 42.059 -0.012 0.000 1.437 470 L HN 0.272 nan 8.230 nan 0.000 0.488 471 V N 0.350 120.251 119.914 -0.022 0.000 2.789 471 V HA 0.453 4.573 4.120 -0.000 0.000 0.311 471 V C -0.304 175.782 176.094 -0.013 0.000 1.073 471 V CA -0.432 61.855 62.300 -0.022 0.000 0.921 471 V CB 2.079 33.881 31.823 -0.034 0.000 1.009 471 V HN 0.652 nan 8.190 nan 0.000 0.426 472 M N 2.889 122.489 119.600 0.000 0.000 2.527 472 M HA 0.668 5.148 4.480 -0.000 0.000 0.283 472 M C -0.573 175.669 176.300 -0.097 0.000 1.188 472 M CA -0.528 54.762 55.300 -0.016 0.000 0.941 472 M CB 1.817 34.431 32.600 0.023 0.000 1.498 472 M HN 0.692 nan 8.290 nan 0.000 0.510 473 M N 0.630 120.118 119.600 -0.188 0.000 2.819 473 M HA 0.511 4.990 4.480 -0.000 0.000 0.300 473 M C -2.301 173.595 176.300 -0.672 0.000 1.237 473 M CA -2.022 53.127 55.300 -0.250 0.000 0.813 473 M CB 1.739 34.294 32.600 -0.076 0.000 1.755 473 M HN 0.176 nan 8.290 nan 0.000 0.484 474 P HA 0.260 nan 4.420 nan 0.000 0.256 474 P C -1.095 176.080 177.300 -0.208 0.000 1.688 474 P CA 0.642 63.630 63.100 -0.187 0.000 1.162 474 P CB -0.161 31.504 31.700 -0.058 0.000 1.870 475 N N 0.548 119.128 118.700 -0.200 0.000 1.986 475 N HA 0.026 4.766 4.740 -0.000 0.000 0.227 475 N C -0.188 175.297 175.510 -0.041 0.000 1.387 475 N CA -0.181 52.779 53.050 -0.151 0.000 0.810 475 N CB 0.033 38.369 38.487 -0.252 0.000 1.140 475 N HN -0.122 nan 8.380 nan 0.000 0.504 476 K N 0.938 121.309 120.400 -0.049 0.000 3.264 476 K HA -0.249 4.071 4.320 -0.000 0.000 0.267 476 K C -0.768 175.833 176.600 0.001 0.000 0.886 476 K CA 0.616 56.887 56.287 -0.027 0.000 0.665 476 K CB -1.669 30.815 32.500 -0.026 0.000 1.447 476 K HN 0.441 nan 8.250 nan 0.000 0.464 477 H N 1.537 120.551 119.070 -0.094 0.000 2.604 477 H HA 0.146 4.702 4.556 -0.000 0.000 0.306 477 H C -0.009 175.290 175.328 -0.047 0.000 1.075 477 H CA -0.763 55.243 56.048 -0.071 0.000 1.357 477 H CB 0.651 30.363 29.762 -0.084 0.000 1.426 477 H HN 0.172 nan 8.280 nan 0.000 0.470 478 N N 3.073 121.570 118.700 -0.338 0.000 2.492 478 N HA 0.120 4.860 4.740 -0.000 0.000 0.260 478 N C -0.657 174.773 175.510 -0.134 0.000 1.215 478 N CA 0.018 52.948 53.050 -0.201 0.000 0.923 478 N CB 1.585 39.951 38.487 -0.201 0.000 1.092 478 N HN 0.320 nan 8.380 nan 0.000 0.448 479 V N 0.537 120.417 119.914 -0.056 0.000 2.966 479 V HA 0.232 4.352 4.120 -0.000 0.000 0.288 479 V C -1.404 174.682 176.094 -0.014 0.000 1.380 479 V CA -0.776 61.514 62.300 -0.015 0.000 0.966 479 V CB 2.146 33.988 31.823 0.032 0.000 1.115 479 V HN 0.783 nan 8.190 nan 0.000 0.436 480 E N 4.699 124.894 120.200 -0.009 0.000 2.199 480 E HA 0.649 4.999 4.350 -0.000 0.000 0.269 480 E C -1.185 175.413 176.600 -0.004 0.000 0.899 480 E CA -0.575 55.819 56.400 -0.010 0.000 0.772 480 E CB 2.282 31.975 29.700 -0.012 0.000 1.155 480 E HN 0.572 nan 8.360 nan 0.000 0.408 481 V N 5.264 125.174 119.914 -0.006 0.000 2.843 481 V HA -0.004 4.116 4.120 -0.000 0.000 0.305 481 V C 1.160 177.252 176.094 -0.003 0.000 1.065 481 V CA 0.439 62.735 62.300 -0.006 0.000 1.116 481 V CB 0.885 32.703 31.823 -0.008 0.000 0.968 481 V HN 0.776 nan 8.190 nan 0.000 0.487 482 L N 2.477 123.699 121.223 -0.001 0.000 2.749 482 L HA 0.540 4.880 4.340 -0.000 0.000 0.242 482 L C 0.781 177.652 176.870 0.002 0.000 1.103 482 L CA 0.573 55.414 54.840 0.002 0.000 0.906 482 L CB 0.799 42.862 42.059 0.006 0.000 1.228 482 L HN 0.862 nan 8.230 nan 0.000 0.517 483 G N 0.958 109.758 108.800 0.000 0.000 2.433 483 G HA2 0.417 4.377 3.960 -0.000 0.000 0.306 483 G HA3 0.417 4.377 3.960 -0.000 0.000 0.306 483 G C -1.557 173.342 174.900 -0.002 0.000 1.627 483 G CA -0.511 44.590 45.100 0.001 0.000 0.893 483 G HN -0.075 nan 8.290 nan 0.000 0.648 484 I N 1.396 121.965 120.570 -0.002 0.000 2.436 484 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 484 I C -0.762 175.355 176.117 -0.001 0.000 1.010 484 I CA -0.903 60.394 61.300 -0.005 0.000 1.098 484 I CB 2.117 40.112 38.000 -0.008 0.000 1.266 484 I HN 0.210 nan 8.210 nan 0.000 0.434 485 L N 5.766 126.989 121.223 0.000 0.000 2.335 485 L HA 0.332 4.672 4.340 -0.000 0.000 0.268 485 L C 0.382 177.253 176.870 0.002 0.000 1.037 485 L CA 0.107 54.950 54.840 0.005 0.000 0.895 485 L CB 1.174 43.242 42.059 0.014 0.000 1.266 485 L HN 0.572 nan 8.230 nan 0.000 0.439 486 S N 1.025 116.725 115.700 -0.001 0.000 2.584 486 S HA 0.358 4.828 4.470 -0.000 0.000 0.273 486 S C 0.789 175.389 174.600 0.001 0.000 1.311 486 S CA 0.009 58.208 58.200 -0.002 0.000 1.034 486 S CB 0.790 63.987 63.200 -0.006 0.000 0.939 486 S HN 0.813 nan 8.310 nan 0.000 0.513 487 D N 1.721 122.122 120.400 0.001 0.000 4.472 487 D HA -0.248 4.392 4.640 -0.000 0.000 0.293 487 D C 0.547 176.852 176.300 0.009 0.000 0.500 487 D CA 2.714 56.717 54.000 0.004 0.000 1.076 487 D CB -0.948 39.854 40.800 0.003 0.000 0.581 487 D HN 0.717 nan 8.370 nan 0.000 0.326 488 D N -1.692 118.713 120.400 0.009 0.000 3.239 488 D HA 0.211 4.851 4.640 -0.000 0.000 0.265 488 D C 0.388 176.695 176.300 0.011 0.000 1.442 488 D CA 0.855 54.862 54.000 0.012 0.000 1.178 488 D CB -0.057 40.751 40.800 0.012 0.000 1.198 488 D HN 0.201 nan 8.370 nan 0.000 0.366 489 V N 1.731 121.650 119.914 0.008 0.000 3.851 489 V HA -0.003 4.117 4.120 -0.000 0.000 0.297 489 V C 0.578 176.676 176.094 0.007 0.000 1.149 489 V CA 0.601 62.905 62.300 0.007 0.000 1.272 489 V CB -0.063 31.763 31.823 0.005 0.000 1.113 489 V HN 0.394 nan 8.190 nan 0.000 0.496 490 E N 0.444 120.647 120.200 0.006 0.000 2.283 490 E HA 0.611 4.961 4.350 -0.000 0.000 0.271 490 E C -0.334 176.266 176.600 0.001 0.000 1.031 490 E CA -0.522 55.881 56.400 0.004 0.000 0.868 490 E CB 1.279 30.982 29.700 0.005 0.000 1.094 490 E HN 0.805 nan 8.360 nan 0.000 0.401 491 T N -0.944 113.610 114.554 -0.001 0.000 2.831 491 T HA 0.457 4.807 4.350 -0.000 0.000 0.287 491 T C -0.330 174.367 174.700 -0.004 0.000 1.070 491 T CA -0.673 61.425 62.100 -0.003 0.000 1.010 491 T CB 1.317 70.181 68.868 -0.005 0.000 1.264 491 T HN 0.423 nan 8.240 nan 0.000 0.532 492 D N 0.645 121.041 120.400 -0.005 0.000 3.084 492 D HA 0.148 4.788 4.640 -0.000 0.000 0.294 492 D C 0.996 177.290 176.300 -0.009 0.000 1.165 492 D CA 0.795 54.791 54.000 -0.006 0.000 1.008 492 D CB -0.377 40.420 40.800 -0.005 0.000 1.266 492 D HN 0.773 nan 8.370 nan 0.000 0.449 493 T N -0.342 114.207 114.554 -0.009 0.000 2.909 493 T HA 0.573 4.923 4.350 -0.000 0.000 0.286 493 T C -0.221 174.471 174.700 -0.013 0.000 1.002 493 T CA -0.728 61.365 62.100 -0.012 0.000 1.074 493 T CB 2.170 71.031 68.868 -0.012 0.000 0.984 493 T HN -0.065 nan 8.240 nan 0.000 0.495 494 V N 1.535 121.440 119.914 -0.016 0.000 2.655 494 V HA 0.726 4.846 4.120 -0.000 0.000 0.301 494 V C -0.506 175.574 176.094 -0.024 0.000 1.082 494 V CA -0.479 61.810 62.300 -0.018 0.000 0.899 494 V CB 1.232 33.045 31.823 -0.017 0.000 1.014 494 V HN 1.483 nan 8.190 nan 0.000 0.429 495 A N 8.062 130.867 122.820 -0.025 0.000 2.294 495 A HA 1.025 5.345 4.320 -0.000 0.000 0.330 495 A C -2.712 174.851 177.584 -0.035 0.000 1.133 495 A CA -1.937 50.081 52.037 -0.031 0.000 0.836 495 A CB 0.979 19.962 19.000 -0.029 0.000 1.190 495 A HN 0.686 nan 8.150 nan 0.000 0.492 496 P HA 0.131 nan 4.420 nan 0.000 0.263 496 P C 0.992 178.269 177.300 -0.040 0.000 1.162 496 P CA 2.104 65.173 63.100 -0.053 0.000 0.758 496 P CB 0.389 32.047 31.700 -0.071 0.000 0.773 497 G N 1.802 110.581 108.800 -0.035 0.000 2.307 497 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.210 497 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.210 497 G C -0.065 174.825 174.900 -0.017 0.000 1.005 497 G CA -0.377 44.708 45.100 -0.025 0.000 0.634 497 G HN 0.547 nan 8.290 nan 0.000 0.496 498 E N 1.064 121.253 120.200 -0.018 0.000 2.331 498 E HA 0.422 4.772 4.350 -0.000 0.000 0.272 498 E C -0.442 176.151 176.600 -0.011 0.000 1.036 498 E CA -0.628 55.764 56.400 -0.013 0.000 0.864 498 E CB 0.510 30.202 29.700 -0.013 0.000 1.035 498 E HN 0.173 nan 8.360 nan 0.000 0.408 499 N N 2.570 121.267 118.700 -0.005 0.000 2.402 499 N HA 0.108 4.848 4.740 -0.000 0.000 0.252 499 N C -1.215 174.292 175.510 -0.004 0.000 1.118 499 N CA -0.118 52.931 53.050 -0.003 0.000 0.945 499 N CB 0.193 38.682 38.487 0.003 0.000 1.147 499 N HN 0.217 nan 8.380 nan 0.000 0.495 500 L N 2.570 123.787 121.223 -0.010 0.000 2.357 500 L HA 0.422 4.762 4.340 -0.000 0.000 0.273 500 L C 0.199 177.057 176.870 -0.020 0.000 1.080 500 L CA -0.174 54.657 54.840 -0.015 0.000 0.803 500 L CB 0.875 42.922 42.059 -0.020 0.000 1.174 500 L HN 0.394 nan 8.230 nan 0.000 0.443 501 K N 4.449 124.836 120.400 -0.021 0.000 2.756 501 K HA 0.473 4.793 4.320 -0.000 0.000 0.218 501 K C -1.303 175.275 176.600 -0.038 0.000 1.057 501 K CA -0.236 56.030 56.287 -0.035 0.000 1.056 501 K CB 1.043 33.541 32.500 -0.004 0.000 1.235 501 K HN 0.315 nan 8.250 nan 0.000 0.547 502 I N 0.670 121.207 120.570 -0.055 0.000 2.353 502 I HA 0.390 4.560 4.170 -0.000 0.000 0.293 502 I C 0.265 176.354 176.117 -0.045 0.000 0.992 502 I CA -0.711 60.566 61.300 -0.039 0.000 1.268 502 I CB 1.187 39.168 38.000 -0.032 0.000 1.387 502 I HN 0.462 nan 8.210 nan 0.000 0.478 503 R N 4.585 125.073 120.500 -0.020 0.000 2.267 503 R HA 0.506 4.846 4.340 -0.000 0.000 0.319 503 R C -1.191 175.105 176.300 -0.007 0.000 1.067 503 R CA -0.582 55.512 56.100 -0.010 0.000 0.936 503 R CB 0.804 31.110 30.300 0.010 0.000 1.006 503 R HN 0.452 nan 8.270 nan 0.000 0.452 504 L N 3.133 124.353 121.223 -0.005 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 -0.316 54.527 54.840 0.005 0.000 0.809 504 L CB 1.405 43.470 42.059 0.011 0.000 1.280 504 L HN 0.397 nan 8.230 nan 0.000 0.447 505 K N 0.715 121.124 120.400 0.016 0.000 2.579 505 K HA 0.727 5.047 4.320 -0.000 0.000 0.250 505 K C -0.914 175.697 176.600 0.019 0.000 0.952 505 K CA -0.184 56.114 56.287 0.018 0.000 0.857 505 K CB 1.492 33.998 32.500 0.009 0.000 1.123 505 K HN 0.794 nan 8.250 nan 0.000 0.433 506 G N 2.757 111.578 108.800 0.036 0.000 2.682 506 G HA2 0.295 4.255 3.960 -0.000 0.000 0.303 506 G HA3 0.295 4.255 3.960 -0.000 0.000 0.303 506 G C 0.488 175.432 174.900 0.073 0.000 1.341 506 G CA -0.632 44.494 45.100 0.044 0.000 0.784 506 G HN 0.282 nan 8.290 nan 0.000 0.497 507 I N -0.713 119.922 120.570 0.109 0.000 2.277 507 I HA 0.124 4.294 4.170 -0.000 0.000 0.243 507 I C 0.650 176.893 176.117 0.210 0.000 1.094 507 I CA 1.279 62.658 61.300 0.131 0.000 1.393 507 I CB -0.485 37.511 38.000 -0.007 0.000 1.078 507 I HN 0.310 nan 8.210 nan 0.000 0.417 508 E N 1.148 121.536 120.200 0.313 0.000 2.220 508 E HA 0.236 4.586 4.350 -0.000 0.000 0.256 508 E C -0.486 176.150 176.600 0.059 0.000 0.881 508 E CA -0.051 56.411 56.400 0.104 0.000 0.766 508 E CB 0.949 30.653 29.700 0.006 0.000 1.187 508 E HN -0.006 nan 8.360 nan 0.000 0.419 509 E N 3.751 123.985 120.200 0.057 0.000 2.830 509 E HA 0.107 4.457 4.350 -0.000 0.000 0.225 509 E C 0.033 176.656 176.600 0.039 0.000 1.109 509 E CA -0.011 56.420 56.400 0.053 0.000 1.392 509 E CB 0.240 29.975 29.700 0.057 0.000 1.349 509 E HN 0.653 nan 8.360 nan 0.000 0.433 510 E N -1.407 118.811 120.200 0.029 0.000 1.916 510 E HA -0.058 4.292 4.350 -0.000 0.000 0.163 510 E C -0.117 176.493 176.600 0.016 0.000 0.816 510 E CA -0.052 56.363 56.400 0.025 0.000 1.258 510 E CB -0.651 29.067 29.700 0.029 0.000 2.604 510 E HN 0.057 nan 8.360 nan 0.000 0.627 511 E N 1.371 121.580 120.200 0.013 0.000 2.351 511 E HA 0.295 4.645 4.350 -0.000 0.000 0.236 511 E C -0.361 176.275 176.600 0.059 0.000 1.341 511 E CA -0.005 56.402 56.400 0.012 0.000 1.579 511 E CB 0.004 29.685 29.700 -0.032 0.000 1.393 511 E HN 0.323 nan 8.360 nan 0.000 0.438 512 I N 0.895 121.499 120.570 0.058 0.000 2.468 512 I HA 0.244 4.414 4.170 -0.000 0.000 0.285 512 I C -1.618 174.428 176.117 -0.118 0.000 1.039 512 I CA -0.866 60.499 61.300 0.108 0.000 1.074 512 I CB 0.880 38.933 38.000 0.089 0.000 1.228 512 I HN -0.068 nan 8.210 nan 0.000 0.436 513 L N 9.693 130.586 121.223 -0.551 0.000 2.317 513 L HA 0.609 4.949 4.340 -0.000 0.000 0.281 513 L C -2.161 174.288 176.870 -0.702 0.000 1.024 513 L CA -1.691 52.716 54.840 -0.722 0.000 0.810 513 L CB 1.498 43.047 42.059 -0.850 0.000 1.240 513 L HN 0.431 nan 8.230 nan 0.000 0.427 514 P HA 0.158 nan 4.420 nan 0.000 0.264 514 P C 0.544 177.691 177.300 -0.255 0.000 1.229 514 P CA 0.450 63.408 63.100 -0.237 0.000 0.780 514 P CB 0.671 32.287 31.700 -0.141 0.000 0.808 515 G N 2.275 110.973 108.800 -0.170 0.000 2.321 515 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.174 515 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.174 515 G C -0.494 174.533 174.900 0.213 0.000 1.008 515 G CA -0.601 44.494 45.100 -0.008 0.000 0.739 515 G HN 0.302 nan 8.290 nan 0.000 0.502 516 F N 2.171 122.171 119.950 0.083 0.000 2.404 516 F HA 0.636 5.163 4.527 -0.000 0.000 0.339 516 F C 1.190 177.002 175.800 0.021 0.000 1.105 516 F CA -2.567 55.465 58.000 0.054 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 1.799 122.465 120.570 0.159 0.000 2.416 517 I HA 0.219 4.389 4.170 -0.000 0.000 0.288 517 I C 0.057 176.206 176.117 0.053 0.000 1.051 517 I CA -0.670 60.645 61.300 0.027 0.000 1.375 517 I CB 0.439 38.386 38.000 -0.088 0.000 1.407 517 I HN 0.343 nan 8.210 nan 0.000 0.516 518 L N 6.115 127.362 121.223 0.041 0.000 2.878 518 L HA -0.125 4.215 4.340 -0.000 0.000 0.285 518 L C 0.059 176.916 176.870 -0.023 0.000 1.090 518 L CA 0.366 55.209 54.840 0.006 0.000 1.030 518 L CB -0.856 41.205 42.059 0.003 0.000 1.431 518 L HN 0.834 nan 8.230 nan 0.000 0.456 519 c N 1.730 120.314 118.600 -0.026 0.000 3.188 519 c HA 0.455 5.025 4.570 -0.000 0.000 0.379 519 c C 0.333 174.402 174.090 -0.034 0.000 2.263 519 c CA -0.797 55.509 56.329 -0.037 0.000 1.616 519 c CB 1.540 44.024 42.510 -0.043 0.000 2.632 519 c HN 0.665 nan 8.230 nan 0.000 0.488 520 D N 0.285 120.664 120.400 -0.035 0.000 2.253 520 D HA 0.373 5.013 4.640 -0.000 0.000 0.249 520 D C -1.665 174.616 176.300 -0.032 0.000 1.049 520 D CA -1.016 52.965 54.000 -0.031 0.000 0.929 520 D CB 1.258 42.042 40.800 -0.027 0.000 1.176 520 D HN 0.123 nan 8.370 nan 0.000 0.437 521 P HA -0.192 nan 4.420 nan 0.000 0.206 521 P C -0.344 176.936 177.300 -0.032 0.000 1.142 521 P CA 1.131 64.213 63.100 -0.030 0.000 0.946 521 P CB -0.000 31.683 31.700 -0.027 0.000 0.777 522 N N -4.042 114.641 118.700 -0.029 0.000 6.627 522 N HA -0.145 4.595 4.740 -0.000 0.000 0.413 522 N C -1.189 174.303 175.510 -0.031 0.000 0.988 522 N CA 0.546 53.581 53.050 -0.025 0.000 1.716 522 N CB -1.780 36.694 38.487 -0.022 0.000 0.767 522 N HN -0.102 nan 8.380 nan 0.000 0.427 523 N N 1.026 119.710 118.700 -0.026 0.000 2.360 523 N HA 0.127 4.867 4.740 -0.000 0.000 0.292 523 N C 0.229 175.712 175.510 -0.045 0.000 1.330 523 N CA 0.593 53.623 53.050 -0.033 0.000 1.009 523 N CB -0.882 37.596 38.487 -0.016 0.000 1.419 523 N HN 0.489 nan 8.380 nan 0.000 0.487 524 L N -0.540 120.638 121.223 -0.075 0.000 2.674 524 L HA 0.695 5.035 4.340 -0.000 0.000 0.182 524 L C -0.012 176.770 176.870 -0.146 0.000 1.867 524 L CA -0.592 54.198 54.840 -0.084 0.000 2.994 524 L CB -0.140 41.876 42.059 -0.073 0.000 2.945 524 L HN 0.114 nan 8.230 nan 0.000 0.729 525 c N -0.284 118.221 118.600 -0.158 0.000 2.498 525 c HA 0.608 5.178 4.570 -0.000 0.000 0.316 525 c C -0.151 173.827 174.090 -0.186 0.000 1.209 525 c CA -0.551 55.676 56.329 -0.169 0.000 1.518 525 c CB 0.571 43.043 42.510 -0.064 0.000 2.147 525 c HN 0.535 nan 8.230 nan 0.000 0.483 526 H N 1.191 120.269 119.070 0.013 0.000 2.671 526 H HA 0.515 5.071 4.556 -0.000 0.000 0.372 526 H C 0.316 175.656 175.328 0.019 0.000 1.227 526 H CA 0.478 56.532 56.048 0.010 0.000 1.426 526 H CB 1.146 30.911 29.762 0.005 0.000 1.480 526 H HN 0.814 nan 8.280 nan 0.000 0.611 527 S N -0.557 115.242 115.700 0.164 0.000 2.579 527 S HA 0.692 5.162 4.470 -0.000 0.000 0.272 527 S C -0.019 174.644 174.600 0.105 0.000 1.141 527 S CA -0.651 57.614 58.200 0.109 0.000 0.843 527 S CB 2.272 65.514 63.200 0.070 0.000 1.122 527 S HN 0.830 nan 8.310 nan 0.000 0.468 528 G N -0.172 108.691 108.800 0.106 0.000 2.788 528 G HA2 0.652 4.612 3.960 -0.000 0.000 0.293 528 G HA3 0.652 4.612 3.960 -0.000 0.000 0.293 528 G C 0.185 175.150 174.900 0.107 0.000 1.305 528 G CA -0.949 44.223 45.100 0.120 0.000 1.005 528 G HN 0.815 nan 8.290 nan 0.000 0.496 529 R N -1.528 119.037 120.500 0.109 0.000 2.582 529 R HA 0.175 4.515 4.340 -0.000 0.000 0.285 529 R C -0.499 175.865 176.300 0.108 0.000 0.940 529 R CA 0.254 56.415 56.100 0.102 0.000 1.072 529 R CB 0.181 30.513 30.300 0.053 0.000 1.527 529 R HN 0.372 nan 8.270 nan 0.000 0.538 530 T N 2.112 116.742 114.554 0.127 0.000 2.876 530 T HA 0.698 5.048 4.350 -0.000 0.000 0.289 530 T C -0.929 173.882 174.700 0.186 0.000 1.014 530 T CA -0.472 61.658 62.100 0.049 0.000 0.986 530 T CB 1.372 70.241 68.868 0.002 0.000 1.021 530 T HN 0.239 nan 8.240 nan 0.000 0.458 531 F N -0.884 119.063 119.950 -0.004 0.000 2.725 531 F HA 0.614 5.141 4.527 -0.000 0.000 0.309 531 F C -1.736 174.080 175.800 0.027 0.000 1.132 531 F CA -1.210 56.796 58.000 0.011 0.000 0.957 531 F CB 0.965 39.973 39.000 0.013 0.000 1.286 531 F HN 0.275 nan 8.300 nan 0.000 0.440 532 D N 1.761 122.294 120.400 0.221 0.000 2.193 532 D HA 0.728 5.368 4.640 -0.000 0.000 0.249 532 D C -0.646 175.835 176.300 0.301 0.000 1.034 532 D CA -0.107 53.988 54.000 0.158 0.000 0.902 532 D CB 2.006 42.865 40.800 0.098 0.000 1.182 532 D HN 1.012 nan 8.370 nan 0.000 0.436 533 A N 1.309 124.290 122.820 0.268 0.000 2.605 533 A HA 0.312 4.632 4.320 -0.000 0.000 0.294 533 A C -1.124 176.574 177.584 0.189 0.000 1.062 533 A CA -0.761 51.475 52.037 0.332 0.000 0.682 533 A CB 1.752 21.163 19.000 0.685 0.000 1.278 533 A HN 0.412 nan 8.150 nan 0.000 0.410 534 Q N 1.527 121.381 119.800 0.089 0.000 2.294 534 Q HA 0.581 4.921 4.340 -0.000 0.000 0.257 534 Q C -1.149 174.812 176.000 -0.065 0.000 0.955 534 Q CA 0.050 55.851 55.803 -0.003 0.000 0.936 534 Q CB 0.413 29.120 28.738 -0.052 0.000 1.188 534 Q HN 0.636 nan 8.270 nan 0.000 0.420 535 I N 2.734 123.283 120.570 -0.034 0.000 2.740 535 I HA 0.501 4.671 4.170 -0.000 0.000 0.303 535 I C -0.831 175.249 176.117 -0.061 0.000 1.044 535 I CA -1.105 60.164 61.300 -0.051 0.000 1.064 535 I CB 2.316 40.336 38.000 0.034 0.000 1.249 535 I HN 0.326 nan 8.210 nan 0.000 0.433 536 V N 6.672 126.542 119.914 -0.073 0.000 2.610 536 V HA 0.389 4.509 4.120 -0.000 0.000 0.288 536 V C -1.256 174.811 176.094 -0.045 0.000 1.055 536 V CA -0.296 61.966 62.300 -0.063 0.000 0.902 536 V CB 1.596 33.369 31.823 -0.083 0.000 1.030 536 V HN 0.431 nan 8.190 nan 0.000 0.448 537 I N 8.323 128.880 120.570 -0.021 0.000 2.313 537 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 537 I C 0.832 176.957 176.117 0.014 0.000 1.091 537 I CA 0.141 61.442 61.300 0.003 0.000 1.216 537 I CB 0.764 38.784 38.000 0.035 0.000 1.434 537 I HN 0.643 nan 8.210 nan 0.000 0.487 538 I N 3.717 124.284 120.570 -0.006 0.000 5.395 538 I HA 0.298 4.468 4.170 -0.000 0.000 0.168 538 I C 0.304 176.432 176.117 0.017 0.000 1.421 538 I CA -0.677 60.623 61.300 -0.001 0.000 1.273 538 I CB -0.102 37.885 38.000 -0.022 0.000 1.691 538 I HN 0.242 nan 8.210 nan 0.000 0.777 539 E N 1.372 121.572 120.200 0.001 0.000 2.003 539 E HA 0.088 4.438 4.350 -0.000 0.000 0.279 539 E C 0.181 176.791 176.600 0.017 0.000 1.132 539 E CA -0.141 56.273 56.400 0.023 0.000 0.888 539 E CB 0.290 29.992 29.700 0.004 0.000 1.056 539 E HN 0.365 nan 8.360 nan 0.000 0.399 540 H N 3.412 122.480 119.070 -0.002 0.000 3.289 540 H HA 0.031 4.587 4.556 -0.000 0.000 0.305 540 H C 0.095 175.435 175.328 0.020 0.000 0.993 540 H CA 1.111 57.163 56.048 0.007 0.000 1.066 540 H CB 0.459 30.217 29.762 -0.006 0.000 1.665 540 H HN 0.260 nan 8.280 nan 0.000 0.933 541 K N 0.665 121.237 120.400 0.286 0.000 2.753 541 K HA 0.203 4.523 4.320 -0.000 0.000 0.185 541 K C -0.129 176.458 176.600 -0.021 0.000 1.071 541 K CA -0.220 56.200 56.287 0.221 0.000 0.999 541 K CB 1.553 34.113 32.500 0.100 0.000 1.244 541 K HN 0.332 nan 8.250 nan 0.000 0.594 542 S N 0.747 116.184 115.700 -0.438 0.000 3.420 542 S HA 0.491 4.961 4.470 -0.000 0.000 0.173 542 S C 0.405 174.639 174.600 -0.611 0.000 0.800 542 S CA -0.357 57.591 58.200 -0.420 0.000 0.963 542 S CB 0.475 63.596 63.200 -0.132 0.000 1.236 542 S HN 0.153 nan 8.310 nan 0.000 0.827 543 I N 0.741 120.915 120.570 -0.660 0.000 3.264 543 I HA 0.574 4.744 4.170 -0.000 0.000 0.315 543 I C -1.419 174.607 176.117 -0.151 0.000 1.154 543 I CA -1.001 60.093 61.300 -0.342 0.000 0.962 543 I CB 2.061 39.969 38.000 -0.154 0.000 1.265 543 I HN 0.436 nan 8.210 nan 0.000 0.463 544 I N 2.572 123.135 120.570 -0.012 0.000 2.571 544 I HA 0.304 4.474 4.170 -0.000 0.000 0.289 544 I C -0.378 175.806 176.117 0.112 0.000 1.115 544 I CA -0.393 60.894 61.300 -0.022 0.000 1.045 544 I CB 2.122 39.968 38.000 -0.256 0.000 1.238 544 I HN 0.728 nan 8.210 nan 0.000 0.424 545 C N 4.971 124.363 119.300 0.155 0.000 2.531 545 C HA 0.753 5.213 4.460 -0.000 0.000 0.369 545 C C -2.454 172.626 174.990 0.150 0.000 1.258 545 C CA -2.362 56.754 59.018 0.163 0.000 1.876 545 C CB 1.471 29.316 27.740 0.176 0.000 2.256 545 C HN 0.473 nan 8.230 nan 0.000 0.510 546 P HA 0.206 nan 4.420 nan 0.000 0.263 546 P C 0.909 178.269 177.300 0.101 0.000 1.162 546 P CA 2.488 65.642 63.100 0.091 0.000 0.758 546 P CB -0.082 31.655 31.700 0.062 0.000 0.773 547 G N 1.267 110.124 108.800 0.095 0.000 2.157 547 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.239 547 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.239 547 G C -0.123 174.835 174.900 0.097 0.000 0.982 547 G CA -0.051 45.092 45.100 0.072 0.000 0.650 547 G HN 0.629 nan 8.290 nan 0.000 0.527 548 Y N 1.724 122.042 120.300 0.030 0.000 2.497 548 Y HA 0.492 5.042 4.550 -0.000 0.000 0.334 548 Y C 0.513 176.428 175.900 0.025 0.000 1.199 548 Y CA 0.440 58.563 58.100 0.040 0.000 1.425 548 Y CB 0.513 39.012 38.460 0.066 0.000 1.291 548 Y HN 0.296 nan 8.280 nan 0.000 0.562 549 N N 2.796 121.174 118.700 -0.537 0.000 2.362 549 N HA 0.858 5.598 4.740 -0.000 0.000 0.299 549 N C -1.437 173.825 175.510 -0.415 0.000 1.170 549 N CA -0.274 52.580 53.050 -0.327 0.000 0.825 549 N CB 2.112 40.465 38.487 -0.223 0.000 1.299 549 N HN 0.804 nan 8.380 nan 0.000 0.502 550 A N -0.378 122.380 122.820 -0.102 0.000 2.438 550 A HA 0.602 4.922 4.320 -0.000 0.000 0.301 550 A C -1.692 175.914 177.584 0.036 0.000 1.101 550 A CA -0.587 51.449 52.037 -0.003 0.000 0.621 550 A CB 0.302 19.411 19.000 0.182 0.000 1.350 550 A HN 0.320 nan 8.150 nan 0.000 0.496 551 V N 0.351 120.312 119.914 0.080 0.000 2.539 551 V HA 0.609 4.729 4.120 -0.000 0.000 0.292 551 V C -0.583 175.599 176.094 0.147 0.000 1.045 551 V CA -0.446 61.897 62.300 0.071 0.000 0.945 551 V CB 1.324 33.182 31.823 0.058 0.000 0.993 551 V HN 0.854 nan 8.190 nan 0.000 0.464 552 L N 4.633 125.897 121.223 0.068 0.000 2.295 552 L HA 0.477 4.817 4.340 -0.000 0.000 0.281 552 L C -0.232 176.678 176.870 0.067 0.000 1.018 552 L CA 0.096 55.004 54.840 0.112 0.000 0.841 552 L CB 0.457 42.529 42.059 0.022 0.000 1.218 552 L HN 0.651 nan 8.230 nan 0.000 0.424 553 H N 6.468 125.582 119.070 0.074 0.000 2.594 553 H HA 0.384 4.940 4.556 -0.000 0.000 0.304 553 H C -0.022 175.356 175.328 0.084 0.000 1.068 553 H CA -0.351 55.724 56.048 0.045 0.000 1.308 553 H CB 1.534 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 1.331 121.938 120.570 0.061 0.000 5.247 554 I HA 0.049 4.219 4.170 -0.000 0.000 0.240 554 I C 1.511 177.653 176.117 0.042 0.000 0.809 554 I CA -0.582 60.756 61.300 0.064 0.000 2.363 554 I CB -0.341 37.618 38.000 -0.069 0.000 1.461 554 I HN 0.545 nan 8.210 nan 0.000 0.496 555 H N 0.706 119.839 119.070 0.104 0.000 3.446 555 H HA 0.078 4.634 4.556 -0.000 0.000 0.314 555 H C 1.809 177.176 175.328 0.065 0.000 1.099 555 H CA 1.022 57.119 56.048 0.083 0.000 1.444 555 H CB -1.206 28.596 29.762 0.066 0.000 1.762 555 H HN 0.343 nan 8.280 nan 0.000 0.986 556 T N -0.660 114.026 114.554 0.221 0.000 2.937 556 T HA -0.064 4.286 4.350 -0.000 0.000 0.260 556 T C 1.127 175.793 174.700 -0.056 0.000 1.051 556 T CA 0.310 62.461 62.100 0.085 0.000 1.141 556 T CB -1.297 67.634 68.868 0.105 0.000 0.879 556 T HN 0.798 nan 8.240 nan 0.000 0.459 557 C N 1.628 120.835 119.300 -0.155 0.000 2.354 557 C HA 0.331 4.791 4.460 -0.000 0.000 0.388 557 C C 0.487 175.346 174.990 -0.219 0.000 1.441 557 C CA -1.233 57.647 59.018 -0.229 0.000 1.562 557 C CB -1.564 25.910 27.740 -0.443 0.000 2.552 557 C HN 0.607 nan 8.230 nan 0.000 0.583 558 I N 1.658 122.115 120.570 -0.189 0.000 2.834 558 I HA 0.413 4.583 4.170 -0.000 0.000 0.276 558 I C -0.394 175.615 176.117 -0.180 0.000 1.522 558 I CA -0.229 60.923 61.300 -0.246 0.000 0.858 558 I CB 0.159 37.968 38.000 -0.319 0.000 1.585 558 I HN 0.970 nan 8.210 nan 0.000 0.574 559 E N 2.445 122.570 120.200 -0.124 0.000 2.248 559 E HA 0.462 4.812 4.350 -0.000 0.000 0.272 559 E C -0.350 176.219 176.600 -0.052 0.000 1.008 559 E CA -0.475 55.883 56.400 -0.070 0.000 0.856 559 E CB 1.151 30.831 29.700 -0.034 0.000 1.120 559 E HN 0.437 nan 8.360 nan 0.000 0.397 560 E N 1.714 121.892 120.200 -0.038 0.000 2.398 560 E HA 0.359 4.709 4.350 -0.000 0.000 0.263 560 E C -1.439 175.150 176.600 -0.018 0.000 1.046 560 E CA -0.258 56.125 56.400 -0.028 0.000 0.908 560 E CB 1.010 30.693 29.700 -0.029 0.000 0.963 560 E HN 0.252 nan 8.360 nan 0.000 0.431 561 V N 2.788 122.693 119.914 -0.015 0.000 3.204 561 V HA 0.419 4.539 4.120 -0.000 0.000 0.298 561 V C -1.772 174.312 176.094 -0.017 0.000 1.328 561 V CA -0.581 61.708 62.300 -0.017 0.000 1.035 561 V CB 2.039 33.857 31.823 -0.008 0.000 1.095 561 V HN 0.898 nan 8.190 nan 0.000 0.442 562 E N 4.265 124.446 120.200 -0.031 0.000 2.293 562 E HA 0.531 4.881 4.350 -0.000 0.000 0.270 562 E C -0.986 175.604 176.600 -0.017 0.000 0.879 562 E CA -0.884 55.510 56.400 -0.010 0.000 0.756 562 E CB 2.022 31.708 29.700 -0.022 0.000 1.208 562 E HN 0.810 nan 8.360 nan 0.000 0.428 563 I N 2.811 123.411 120.570 0.050 0.000 2.322 563 I HA 0.218 4.388 4.170 -0.000 0.000 0.292 563 I C 1.036 177.163 176.117 0.017 0.000 1.060 563 I CA -0.482 60.833 61.300 0.025 0.000 1.309 563 I CB 0.826 38.876 38.000 0.083 0.000 1.415 563 I HN 0.616 nan 8.210 nan 0.000 0.492 564 T N 4.028 118.565 114.554 -0.029 0.000 2.504 564 T HA 0.129 4.479 4.350 -0.000 0.000 0.243 564 T C 0.872 175.574 174.700 0.004 0.000 1.206 564 T CA 0.754 62.843 62.100 -0.018 0.000 1.356 564 T CB -0.290 68.553 68.868 -0.041 0.000 0.910 564 T HN 0.799 nan 8.240 nan 0.000 0.393 565 A N 1.038 123.855 122.820 -0.005 0.000 2.330 565 A HA 0.677 4.997 4.320 -0.000 0.000 0.329 565 A C -0.951 176.637 177.584 0.006 0.000 1.135 565 A CA -1.140 50.901 52.037 0.007 0.000 0.817 565 A CB 0.699 19.701 19.000 0.003 0.000 1.269 565 A HN 0.658 nan 8.150 nan 0.000 0.469 566 L N 1.012 122.241 121.223 0.011 0.000 2.287 566 L HA 0.516 4.856 4.340 -0.000 0.000 0.287 566 L C 0.503 177.371 176.870 -0.003 0.000 1.022 566 L CA -0.479 54.364 54.840 0.005 0.000 0.814 566 L CB -0.182 41.879 42.059 0.004 0.000 1.217 566 L HN 0.549 nan 8.230 nan 0.000 0.420 567 I N -0.150 120.419 120.570 -0.002 0.000 3.527 567 I HA 0.057 4.227 4.170 -0.000 0.000 0.210 567 I C 0.739 176.849 176.117 -0.012 0.000 1.029 567 I CA 0.216 61.514 61.300 -0.003 0.000 1.433 567 I CB -0.458 37.544 38.000 0.005 0.000 1.300 567 I HN 0.570 nan 8.210 nan 0.000 0.418 568 C N 1.646 120.940 119.300 -0.011 0.000 2.405 568 C HA 0.439 4.899 4.460 -0.000 0.000 0.365 568 C C 0.641 175.614 174.990 -0.030 0.000 1.233 568 C CA -0.499 58.507 59.018 -0.020 0.000 2.230 568 C CB 0.833 28.565 27.740 -0.014 0.000 2.443 568 C HN 0.324 nan 8.230 nan 0.000 0.556 569 L N 4.021 125.217 121.223 -0.044 0.000 2.288 569 L HA 0.365 4.705 4.340 -0.000 0.000 0.283 569 L C 0.115 176.959 176.870 -0.044 0.000 1.072 569 L CA 0.001 54.808 54.840 -0.055 0.000 0.862 569 L CB 0.442 42.452 42.059 -0.083 0.000 1.245 569 L HN 0.646 nan 8.230 nan 0.000 0.432 570 V N 4.944 124.837 119.914 -0.036 0.000 2.485 570 V HA 0.067 4.187 4.120 -0.000 0.000 0.287 570 V C 0.364 176.438 176.094 -0.034 0.000 1.022 570 V CA -0.241 62.041 62.300 -0.031 0.000 1.067 570 V CB 0.923 32.730 31.823 -0.026 0.000 0.967 570 V HN 0.733 nan 8.190 nan 0.000 0.479 571 D N 4.877 125.259 120.400 -0.030 0.000 2.360 571 D HA 0.163 4.803 4.640 -0.000 0.000 0.242 571 D C 0.714 176.999 176.300 -0.026 0.000 1.184 571 D CA -0.074 53.909 54.000 -0.029 0.000 0.930 571 D CB 1.516 42.301 40.800 -0.025 0.000 1.161 571 D HN 0.646 nan 8.370 nan 0.000 0.447 572 K N 0.084 120.469 120.400 -0.025 0.000 2.444 572 K HA 0.020 4.339 4.320 -0.000 0.000 0.193 572 K C 0.021 176.611 176.600 -0.017 0.000 1.024 572 K CA 0.090 56.364 56.287 -0.022 0.000 1.077 572 K CB 0.048 32.535 32.500 -0.021 0.000 0.833 572 K HN 0.285 nan 8.250 nan 0.000 0.517 573 K N 0.172 120.562 120.400 -0.016 0.000 2.312 573 K HA 0.184 4.504 4.320 -0.000 0.000 0.287 573 K C 0.081 176.674 176.600 -0.012 0.000 1.062 573 K CA -0.041 56.238 56.287 -0.013 0.000 0.934 573 K CB 1.358 33.851 32.500 -0.013 0.000 1.027 573 K HN -0.099 nan 8.250 nan 0.000 0.478 574 S N 2.941 118.636 115.700 -0.009 0.000 3.364 574 S HA -0.215 4.255 4.470 -0.000 0.000 0.361 574 S C 1.088 175.684 174.600 -0.007 0.000 1.107 574 S CA 1.202 59.398 58.200 -0.007 0.000 1.029 574 S CB -1.770 61.426 63.200 -0.006 0.000 0.912 574 S HN 1.520 nan 8.310 nan 0.000 0.513 575 G N -0.031 108.763 108.800 -0.010 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 -0.232 174.661 174.900 -0.011 0.000 0.989 575 G CA 0.582 45.675 45.100 -0.010 0.000 0.692 575 G HN 0.691 nan 8.290 nan 0.000 0.526 576 E N 0.888 121.081 120.200 -0.012 0.000 2.493 576 E HA 0.139 4.489 4.350 -0.000 0.000 0.255 576 E C 1.087 177.678 176.600 -0.015 0.000 0.999 576 E CA 0.391 56.784 56.400 -0.012 0.000 0.934 576 E CB 0.384 30.076 29.700 -0.012 0.000 0.940 576 E HN 0.493 nan 8.360 nan 0.000 0.473 577 K N 1.123 121.516 120.400 -0.012 0.000 2.187 577 K HA 0.041 4.361 4.320 -0.000 0.000 0.247 577 K C 0.904 177.494 176.600 -0.018 0.000 1.019 577 K CA -0.133 56.146 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 0.132 115.819 115.700 -0.022 0.000 2.393 578 S HA 0.155 4.625 4.470 -0.000 0.000 0.255 578 S C 0.486 175.074 174.600 -0.021 0.000 1.210 578 S CA 0.337 58.521 58.200 -0.027 0.000 1.013 578 S CB 0.521 63.699 63.200 -0.036 0.000 1.055 578 S HN 0.585 nan 8.310 nan 0.000 0.483 579 K N -0.751 119.635 120.400 -0.022 0.000 2.755 579 K HA 0.222 4.541 4.320 -0.000 0.000 0.214 579 K C -0.143 176.448 176.600 -0.016 0.000 1.572 579 K CA 0.423 56.700 56.287 -0.017 0.000 1.020 579 K CB -0.127 32.364 32.500 -0.016 0.000 1.905 579 K HN 0.730 nan 8.250 nan 0.000 0.467 580 T N 0.036 114.578 114.554 -0.020 0.000 2.945 580 T HA 0.460 4.810 4.350 -0.000 0.000 0.286 580 T C -0.151 174.533 174.700 -0.026 0.000 1.025 580 T CA -0.956 61.133 62.100 -0.018 0.000 1.039 580 T CB 1.439 70.298 68.868 -0.015 0.000 1.068 580 T HN -0.024 nan 8.240 nan 0.000 0.497 581 R N 2.046 122.534 120.500 -0.020 0.000 2.537 581 R HA 0.312 4.652 4.340 -0.000 0.000 0.280 581 R C -2.097 174.181 176.300 -0.036 0.000 1.058 581 R CA -1.114 54.972 56.100 -0.024 0.000 1.057 581 R CB -0.110 30.184 30.300 -0.011 0.000 0.973 581 R HN 0.569 nan 8.270 nan 0.000 0.438 582 P HA 0.227 nan 4.420 nan 0.000 0.278 582 P C 0.004 177.281 177.300 -0.038 0.000 1.258 582 P CA -0.637 62.403 63.100 -0.100 0.000 0.811 582 P CB 0.861 32.438 31.700 -0.205 0.000 1.063 583 R N 0.249 120.757 120.500 0.014 0.000 2.093 583 R HA 0.119 4.459 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 1.191 57.370 56.100 0.131 0.000 0.979 583 R CB -0.728 29.714 30.300 0.236 0.000 0.877 583 R HN 0.650 nan 8.270 nan 0.000 0.441 584 F N -2.877 117.067 119.950 -0.010 0.000 2.675 584 F HA 0.693 5.220 4.527 -0.000 0.000 0.324 584 F C -0.963 174.820 175.800 -0.028 0.000 1.106 584 F CA -1.552 56.438 58.000 -0.018 0.000 0.970 584 F CB 1.488 40.474 39.000 -0.023 0.000 1.385 584 F HN -0.315 nan 8.300 nan 0.000 0.489 585 V N 2.407 122.343 119.914 0.037 0.000 2.524 585 V HA 0.433 4.553 4.120 -0.000 0.000 0.297 585 V C -0.540 175.586 176.094 0.054 0.000 1.035 585 V CA -0.619 61.632 62.300 -0.081 0.000 0.867 585 V CB 1.406 33.194 31.823 -0.057 0.000 1.004 585 V HN 0.947 nan 8.190 nan 0.000 0.426 586 K N 3.685 124.100 120.400 0.024 0.000 2.140 586 K HA 0.364 4.684 4.320 -0.000 0.000 0.237 586 K C 0.333 176.940 176.600 0.012 0.000 1.045 586 K CA -0.214 56.114 56.287 0.069 0.000 0.896 586 K CB 0.541 33.095 32.500 0.090 0.000 1.122 586 K HN 0.827 nan 8.250 nan 0.000 0.503 587 Q N 0.210 120.010 119.800 -0.000 0.000 2.417 587 Q HA -0.039 4.301 4.340 -0.000 0.000 0.241 587 Q C -0.649 175.360 176.000 0.015 0.000 1.008 587 Q CA 0.627 56.448 55.803 0.030 0.000 0.901 587 Q CB 0.575 29.335 28.738 0.036 0.000 1.259 587 Q HN 0.670 nan 8.270 nan 0.000 0.489 588 D N -0.113 120.296 120.400 0.015 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 1.295 55.294 54.000 -0.002 0.000 0.998 588 D CB -0.505 40.294 40.800 -0.002 0.000 1.124 588 D HN 0.542 nan 8.370 nan 0.000 0.413 589 Q N -0.748 119.040 119.800 -0.019 0.000 2.222 589 Q HA 0.584 4.924 4.340 -0.000 0.000 0.211 589 Q C -0.193 175.785 176.000 -0.038 0.000 1.013 589 Q CA -0.566 55.216 55.803 -0.035 0.000 0.993 589 Q CB 1.506 30.213 28.738 -0.052 0.000 1.151 589 Q HN 0.042 nan 8.270 nan 0.000 0.544 590 V N -0.268 119.619 119.914 -0.045 0.000 2.925 590 V HA 0.674 4.794 4.120 -0.000 0.000 0.311 590 V C -0.516 175.551 176.094 -0.044 0.000 1.104 590 V CA -0.870 61.403 62.300 -0.045 0.000 0.954 590 V CB 1.306 33.102 31.823 -0.045 0.000 1.022 590 V HN 1.090 nan 8.190 nan 0.000 0.427 591 C N 2.294 121.573 119.300 -0.035 0.000 3.284 591 C HA 0.810 5.270 4.460 -0.000 0.000 0.348 591 C C -1.149 173.837 174.990 -0.006 0.000 1.448 591 C CA -1.009 57.994 59.018 -0.026 0.000 1.223 591 C CB 1.074 28.794 27.740 -0.032 0.000 1.588 591 C HN 1.049 nan 8.230 nan 0.000 0.451 592 I N 0.480 121.053 120.570 0.005 0.000 2.433 592 I HA 0.870 5.040 4.170 -0.000 0.000 0.292 592 I C -0.043 176.094 176.117 0.032 0.000 1.001 592 I CA -0.519 60.799 61.300 0.031 0.000 1.119 592 I CB 1.352 39.370 38.000 0.030 0.000 1.289 592 I HN 1.219 nan 8.210 nan 0.000 0.438 593 A N 5.373 128.225 122.820 0.053 0.000 2.566 593 A HA 0.758 5.078 4.320 -0.000 0.000 0.292 593 A C -1.091 176.497 177.584 0.007 0.000 1.112 593 A CA -0.918 51.137 52.037 0.030 0.000 0.707 593 A CB 2.103 21.123 19.000 0.033 0.000 1.302 593 A HN 0.831 nan 8.150 nan 0.000 0.409 594 R N 0.010 120.486 120.500 -0.040 0.000 2.474 594 R HA 0.717 5.057 4.340 -0.000 0.000 0.295 594 R C -1.862 174.311 176.300 -0.211 0.000 0.980 594 R CA -0.497 55.532 56.100 -0.118 0.000 0.934 594 R CB 0.793 31.046 30.300 -0.079 0.000 1.101 594 R HN 0.551 nan 8.270 nan 0.000 0.469 595 L N 3.287 124.238 121.223 -0.453 0.000 2.431 595 L HA 0.516 4.856 4.340 -0.000 0.000 0.266 595 L C -0.531 176.019 176.870 -0.532 0.000 0.978 595 L CA -0.517 53.989 54.840 -0.557 0.000 0.822 595 L CB 1.961 43.480 42.059 -0.899 0.000 1.310 595 L HN 0.474 nan 8.230 nan 0.000 0.409 596 R N 0.948 121.284 120.500 -0.273 0.000 2.387 596 R HA 0.475 4.815 4.340 -0.000 0.000 0.314 596 R C -0.345 175.901 176.300 -0.090 0.000 0.958 596 R CA -0.506 55.500 56.100 -0.157 0.000 0.846 596 R CB 2.035 32.283 30.300 -0.087 0.000 1.147 596 R HN 0.705 nan 8.270 nan 0.000 0.447 597 T N 1.086 115.626 114.554 -0.024 0.000 2.899 597 T HA 0.261 4.611 4.350 -0.000 0.000 0.295 597 T C 1.581 176.284 174.700 0.005 0.000 1.033 597 T CA 0.276 62.386 62.100 0.017 0.000 1.084 597 T CB 1.152 70.061 68.868 0.069 0.000 0.979 597 T HN 0.607 nan 8.240 nan 0.000 0.532 598 A N 4.125 126.946 122.820 0.002 0.000 1.837 598 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 598 A C 1.976 179.567 177.584 0.012 0.000 1.210 598 A CA 2.201 54.238 52.037 0.000 0.000 0.632 598 A CB -1.570 17.429 19.000 -0.003 0.000 0.843 598 A HN 1.034 nan 8.150 nan 0.000 0.448 599 G N -2.721 106.094 108.800 0.024 0.000 2.548 599 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 -0.016 174.913 174.900 0.049 0.000 1.796 599 G CA 0.899 46.020 45.100 0.035 0.000 0.889 599 G HN 0.567 nan 8.290 nan 0.000 0.599 600 T N 0.911 115.505 114.554 0.068 0.000 2.921 600 T HA 0.559 4.909 4.350 -0.000 0.000 0.297 600 T C -1.036 173.730 174.700 0.109 0.000 1.013 600 T CA -0.344 61.805 62.100 0.083 0.000 0.990 600 T CB 2.270 71.180 68.868 0.071 0.000 1.023 600 T HN 0.063 nan 8.240 nan 0.000 0.447 601 I N 2.017 122.656 120.570 0.114 0.000 2.607 601 I HA 0.410 4.580 4.170 -0.000 0.000 0.305 601 I C 0.655 176.870 176.117 0.164 0.000 0.995 601 I CA -1.046 60.335 61.300 0.134 0.000 1.148 601 I CB 1.562 39.617 38.000 0.092 0.000 1.323 601 I HN 0.860 nan 8.210 nan 0.000 0.461 602 C N 5.672 125.117 119.300 0.242 0.000 2.246 602 C HA 0.663 5.123 4.460 -0.000 0.000 0.329 602 C C 0.024 175.143 174.990 0.214 0.000 1.221 602 C CA -0.963 58.163 59.018 0.180 0.000 1.697 602 C CB -0.403 27.411 27.740 0.122 0.000 2.312 602 C HN 0.594 nan 8.230 nan 0.000 0.509 603 L N 3.031 124.334 121.223 0.134 0.000 2.342 603 L HA 0.728 5.068 4.340 -0.000 0.000 0.271 603 L C -0.606 176.318 176.870 0.090 0.000 1.008 603 L CA 0.102 54.997 54.840 0.093 0.000 0.818 603 L CB 1.914 43.977 42.059 0.008 0.000 1.296 603 L HN 0.701 nan 8.230 nan 0.000 0.427 604 E N 0.850 121.097 120.200 0.077 0.000 2.383 604 E HA 0.296 4.646 4.350 -0.000 0.000 0.275 604 E C -0.874 175.762 176.600 0.060 0.000 0.918 604 E CA -0.492 55.958 56.400 0.082 0.000 0.764 604 E CB 2.238 32.012 29.700 0.123 0.000 1.252 604 E HN 0.625 nan 8.360 nan 0.000 0.449 605 T N -1.014 113.565 114.554 0.042 0.000 2.907 605 T HA 0.175 4.525 4.350 -0.000 0.000 0.298 605 T C 1.183 175.958 174.700 0.125 0.000 1.017 605 T CA -0.495 61.651 62.100 0.077 0.000 1.118 605 T CB 0.254 69.154 68.868 0.053 0.000 0.948 605 T HN 0.422 nan 8.240 nan 0.000 0.531 606 F N 2.664 122.645 119.950 0.051 0.000 2.087 606 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 606 F C 2.404 178.230 175.800 0.044 0.000 1.100 606 F CA 1.755 59.790 58.000 0.058 0.000 1.226 606 F CB -0.158 38.870 39.000 0.047 0.000 0.983 606 F HN 0.630 nan 8.300 nan 0.000 0.479 607 K N -0.192 120.321 120.400 0.188 0.000 2.515 607 K HA -0.137 4.183 4.320 -0.000 0.000 0.196 607 K C 0.837 177.413 176.600 -0.040 0.000 1.038 607 K CA 1.113 57.445 56.287 0.075 0.000 0.967 607 K CB -0.227 32.337 32.500 0.106 0.000 0.780 607 K HN 0.423 nan 8.250 nan 0.000 0.483 608 D N -1.205 119.152 120.400 -0.072 0.000 2.626 608 D HA 0.063 4.703 4.640 -0.000 0.000 0.260 608 D C -0.606 175.611 176.300 -0.139 0.000 1.281 608 D CA 0.023 53.909 54.000 -0.189 0.000 1.098 608 D CB 0.374 41.023 40.800 -0.251 0.000 0.923 608 D HN -0.165 nan 8.370 nan 0.000 0.233 609 F N 1.247 121.157 119.950 -0.067 0.000 2.368 609 F HA 0.281 4.808 4.527 -0.000 0.000 0.362 609 F C -1.452 174.269 175.800 -0.132 0.000 1.137 609 F CA -2.599 55.343 58.000 -0.096 0.000 1.161 609 F CB 1.019 39.985 39.000 -0.057 0.000 1.265 609 F HN 0.121 nan 8.300 nan 0.000 0.530 610 P HA -0.170 nan 4.420 nan 0.000 0.229 610 P C 1.270 178.542 177.300 -0.046 0.000 1.160 610 P CA 0.923 63.800 63.100 -0.371 0.000 0.777 610 P CB 0.197 31.334 31.700 -0.938 0.000 0.814 611 Q N -0.141 119.661 119.800 0.004 0.000 2.226 611 Q HA -0.081 4.259 4.340 -0.000 0.000 0.204 611 Q C 1.404 177.483 176.000 0.133 0.000 0.975 611 Q CA 1.299 57.138 55.803 0.061 0.000 0.866 611 Q CB -0.910 27.832 28.738 0.006 0.000 0.915 611 Q HN 0.300 nan 8.270 nan 0.000 0.440 612 M N 0.195 119.880 119.600 0.141 0.000 2.551 612 M HA 0.280 4.760 4.480 -0.000 0.000 0.252 612 M C 0.882 177.330 176.300 0.247 0.000 1.219 612 M CA 0.580 56.000 55.300 0.200 0.000 0.978 612 M CB 0.919 33.590 32.600 0.119 0.000 1.533 612 M HN 0.344 nan 8.290 nan 0.000 0.474 613 G N 0.182 109.149 108.800 0.277 0.000 2.798 613 G HA2 0.101 4.061 3.960 -0.000 0.000 0.202 613 G HA3 0.101 4.061 3.960 -0.000 0.000 0.202 613 G C 0.556 175.733 174.900 0.461 0.000 1.149 613 G CA -0.374 44.953 45.100 0.378 0.000 0.713 613 G HN 0.283 nan 8.290 nan 0.000 0.749 614 R N 1.158 121.959 120.500 0.501 0.000 2.446 614 R HA 0.328 4.668 4.340 -0.000 0.000 0.325 614 R C -0.691 175.718 176.300 0.182 0.000 0.997 614 R CA -0.096 56.141 56.100 0.228 0.000 1.010 614 R CB -0.332 30.125 30.300 0.261 0.000 0.946 614 R HN 0.291 nan 8.270 nan 0.000 0.422 615 F N 0.577 120.567 119.950 0.067 0.000 2.618 615 F HA 0.648 5.175 4.527 -0.000 0.000 0.332 615 F C -0.625 175.207 175.800 0.053 0.000 1.061 615 F CA -1.115 56.926 58.000 0.070 0.000 0.974 615 F CB 1.758 40.802 39.000 0.073 0.000 1.310 615 F HN 0.225 nan 8.300 nan 0.000 0.491 616 T N 2.332 117.105 114.554 0.365 0.000 2.928 616 T HA 0.507 4.857 4.350 -0.000 0.000 0.296 616 T C -1.546 173.333 174.700 0.298 0.000 1.000 616 T CA -0.691 61.517 62.100 0.180 0.000 0.989 616 T CB 0.865 69.732 68.868 -0.001 0.000 1.005 616 T HN 0.638 nan 8.240 nan 0.000 0.442 617 L N 4.537 125.910 121.223 0.251 0.000 2.334 617 L HA 0.466 4.806 4.340 -0.000 0.000 0.286 617 L C 0.653 177.610 176.870 0.145 0.000 1.108 617 L CA 0.044 55.027 54.840 0.238 0.000 0.875 617 L CB -0.051 42.150 42.059 0.238 0.000 1.246 617 L HN 0.659 nan 8.230 nan 0.000 0.439 618 R N 2.357 122.956 120.500 0.165 0.000 2.207 618 R HA 0.361 4.701 4.340 -0.000 0.000 0.334 618 R C -0.791 175.583 176.300 0.123 0.000 1.013 618 R CA -0.200 55.960 56.100 0.101 0.000 0.858 618 R CB 0.571 30.923 30.300 0.087 0.000 1.094 618 R HN 0.448 nan 8.270 nan 0.000 0.457 619 D N 3.501 123.949 120.400 0.080 0.000 2.629 619 D HA 0.261 4.901 4.640 -0.000 0.000 0.250 619 D C -0.215 176.109 176.300 0.040 0.000 1.126 619 D CA -0.207 53.833 54.000 0.066 0.000 0.852 619 D CB 1.025 41.885 40.800 0.101 0.000 1.335 619 D HN 0.638 nan 8.370 nan 0.000 0.518 620 E N 1.388 121.607 120.200 0.031 0.000 3.213 620 E HA -0.245 4.105 4.350 -0.000 0.000 0.374 620 E C 1.209 177.828 176.600 0.030 0.000 1.500 620 E CA 2.159 58.574 56.400 0.026 0.000 1.497 620 E CB -1.356 28.357 29.700 0.022 0.000 1.692 620 E HN 0.549 nan 8.360 nan 0.000 0.494 621 G N -0.226 108.587 108.800 0.021 0.000 2.688 621 G HA2 0.067 4.027 3.960 -0.000 0.000 0.214 621 G HA3 0.067 4.027 3.960 -0.000 0.000 0.214 621 G C -0.229 174.673 174.900 0.004 0.000 1.211 621 G CA 0.326 45.436 45.100 0.016 0.000 0.853 621 G HN 0.236 nan 8.290 nan 0.000 0.591 622 K N 1.695 122.096 120.400 0.000 0.000 2.502 622 K HA -0.018 4.302 4.320 -0.000 0.000 0.268 622 K C -0.118 176.468 176.600 -0.023 0.000 1.025 622 K CA 0.385 56.666 56.287 -0.011 0.000 1.139 622 K CB 0.035 32.529 32.500 -0.010 0.000 0.810 622 K HN 0.141 nan 8.250 nan 0.000 0.483 623 T N 5.845 120.376 114.554 -0.037 0.000 3.455 623 T HA 0.085 4.435 4.350 -0.000 0.000 0.286 623 T C 1.539 176.211 174.700 -0.048 0.000 1.157 623 T CA -0.170 61.900 62.100 -0.050 0.000 1.090 623 T CB -0.253 68.574 68.868 -0.069 0.000 1.112 623 T HN 0.534 nan 8.240 nan 0.000 0.779 624 I N 1.596 122.134 120.570 -0.054 0.000 2.530 624 I HA -0.072 4.098 4.170 -0.000 0.000 0.257 624 I C 1.055 177.115 176.117 -0.095 0.000 1.179 624 I CA 0.778 62.004 61.300 -0.124 0.000 1.440 624 I CB 0.051 37.917 38.000 -0.224 0.000 1.087 624 I HN 0.638 nan 8.210 nan 0.000 0.440 625 A N -0.504 122.289 122.820 -0.045 0.000 2.586 625 A HA 0.615 4.935 4.320 -0.000 0.000 0.290 625 A C -1.178 176.379 177.584 -0.046 0.000 1.086 625 A CA -0.593 51.421 52.037 -0.038 0.000 0.665 625 A CB 0.938 19.921 19.000 -0.027 0.000 1.279 625 A HN -0.018 nan 8.150 nan 0.000 0.423 626 I N 1.341 121.856 120.570 -0.090 0.000 2.389 626 I HA 0.532 4.702 4.170 -0.000 0.000 0.288 626 I C 0.565 176.490 176.117 -0.320 0.000 0.999 626 I CA -0.383 60.814 61.300 -0.173 0.000 1.129 626 I CB 1.730 39.635 38.000 -0.158 0.000 1.288 626 I HN 0.832 nan 8.210 nan 0.000 0.444 627 G N 5.062 113.474 108.800 -0.647 0.000 2.432 627 G HA2 0.598 4.558 3.960 -0.000 0.000 0.331 627 G HA3 0.598 4.558 3.960 -0.000 0.000 0.331 627 G C -1.042 172.993 174.900 -1.441 0.000 1.170 627 G CA -0.495 43.797 45.100 -1.345 0.000 0.943 627 G HN 0.526 nan 8.290 nan 0.000 0.483 628 K N 1.427 121.319 120.400 -0.847 0.000 2.637 628 K HA 0.338 4.658 4.320 -0.000 0.000 0.248 628 K C -0.844 175.777 176.600 0.035 0.000 0.971 628 K CA -0.640 55.386 56.287 -0.435 0.000 0.858 628 K CB 2.368 34.541 32.500 -0.546 0.000 1.170 628 K HN 0.420 nan 8.250 nan 0.000 0.443 629 V N 6.462 126.554 119.914 0.296 0.000 2.521 629 V HA 0.130 4.250 4.120 -0.000 0.000 0.286 629 V C 0.261 176.491 176.094 0.227 0.000 1.034 629 V CA 0.429 62.925 62.300 0.326 0.000 1.045 629 V CB 0.465 32.359 31.823 0.119 0.000 0.974 629 V HN 0.845 nan 8.190 nan 0.000 0.480 630 L N 4.797 126.148 121.223 0.213 0.000 2.488 630 L HA 0.443 4.783 4.340 -0.000 0.000 0.186 630 L C 1.098 178.042 176.870 0.123 0.000 1.124 630 L CA 0.247 55.177 54.840 0.151 0.000 0.838 630 L CB 0.056 42.189 42.059 0.123 0.000 1.107 630 L HN 0.536 nan 8.230 nan 0.000 0.494 631 K N 1.221 121.709 120.400 0.145 0.000 2.394 631 K HA 0.384 4.704 4.320 -0.000 0.000 0.260 631 K C -1.215 175.473 176.600 0.147 0.000 0.967 631 K CA -0.395 55.957 56.287 0.109 0.000 0.855 631 K CB 1.366 33.917 32.500 0.085 0.000 1.101 631 K HN -0.008 nan 8.250 nan 0.000 0.433 632 L N 6.001 127.280 121.223 0.093 0.000 2.283 632 L HA 0.303 4.643 4.340 -0.000 0.000 0.287 632 L C -1.066 175.846 176.870 0.070 0.000 1.073 632 L CA -0.726 54.178 54.840 0.108 0.000 0.822 632 L CB 0.808 42.886 42.059 0.032 0.000 1.186 632 L HN 0.360 nan 8.230 nan 0.000 0.436 633 V N 6.013 125.986 119.914 0.098 0.000 2.334 633 V HA 0.534 4.653 4.120 -0.000 0.000 0.281 633 V C -2.074 174.047 176.094 0.045 0.000 1.016 633 V CA -1.321 61.009 62.300 0.051 0.000 0.832 633 V CB 0.909 32.756 31.823 0.040 0.000 0.999 633 V HN 0.641 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 0.008 0.000 0.800 634 P CB 0.000 31.701 31.700 0.002 0.000 0.726