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 1z0g_1_D DATA FIRST_RESID 417 DATA SEQUENCE KLFITEGYEV GRVNGLAVIG ESAGIVLPII AEVTPSMXXX EGRVIATGRL DATA SEQUENCE QEIAREAVMN VSAIIKKYTG RDISNMDVHI QFVGTYEGVE GDSASISIAT DATA SEQUENCE AVISAIEGIP VDQSVAMTGS LSVKGEVLPV GGVTQKIEAA IQAGLKKVII DATA SEQUENCE PKDNIDDVLL DAEHEGKIEV IPVSRINEVL EHVLEDGKKK NRLMSKFKE 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 417 K HA 0.000 nan 4.320 nan 0.000 0.191 417 K C 0.000 176.388 176.600 -0.353 0.000 0.988 417 K CA 0.000 56.042 56.287 -0.408 0.000 0.838 417 K CB 0.000 32.111 32.500 -0.649 0.000 1.064 418 L N 1.000 121.991 121.223 -0.387 0.000 2.590 418 L HA 0.244 4.584 4.340 -0.000 0.000 0.227 418 L C 0.173 177.052 176.870 0.015 0.000 1.099 418 L CA 0.225 55.028 54.840 -0.061 0.000 0.872 418 L CB 0.112 42.259 42.059 0.147 0.000 1.088 418 L HN 0.418 nan 8.230 nan 0.000 0.479 419 F N -1.468 118.513 119.950 0.051 0.000 2.579 419 F HA 0.688 5.215 4.527 -0.000 0.000 0.324 419 F C -0.332 175.479 175.800 0.017 0.000 1.058 419 F CA -1.666 56.356 58.000 0.036 0.000 0.944 419 F CB 0.683 39.703 39.000 0.034 0.000 1.245 419 F HN -0.344 nan 8.300 nan 0.000 0.477 420 I N 1.608 122.284 120.570 0.176 0.000 2.385 420 I HA 0.240 4.410 4.170 -0.000 0.000 0.294 420 I C 0.527 176.759 176.117 0.192 0.000 0.988 420 I CA -0.384 60.975 61.300 0.098 0.000 1.265 420 I CB 1.952 39.984 38.000 0.053 0.000 1.388 420 I HN 0.946 nan 8.210 nan 0.000 0.480 421 T N 0.442 115.087 114.554 0.152 0.000 3.085 421 T HA 0.313 4.663 4.350 -0.000 0.000 0.264 421 T C 0.241 174.961 174.700 0.034 0.000 1.019 421 T CA -0.237 61.944 62.100 0.134 0.000 0.910 421 T CB 0.409 69.371 68.868 0.157 0.000 1.059 421 T HN 0.697 nan 8.240 nan 0.000 0.542 422 E N -0.379 119.824 120.200 0.006 0.000 2.407 422 E HA 0.491 4.841 4.350 -0.000 0.000 0.279 422 E C 0.035 176.604 176.600 -0.050 0.000 1.012 422 E CA -0.190 56.190 56.400 -0.033 0.000 0.800 422 E CB 1.630 31.328 29.700 -0.003 0.000 1.276 422 E HN 0.376 nan 8.360 nan 0.000 0.452 423 G N 0.796 109.541 108.800 -0.090 0.000 2.593 423 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.237 423 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.237 423 G C -1.477 173.328 174.900 -0.158 0.000 1.312 423 G CA -0.048 45.038 45.100 -0.024 0.000 0.896 423 G HN 0.416 nan 8.290 nan 0.000 0.574 424 Y N 0.861 121.173 120.300 0.021 0.000 2.442 424 Y HA 0.620 5.170 4.550 -0.000 0.000 0.344 424 Y C 0.055 175.966 175.900 0.019 0.000 0.976 424 Y CA -0.671 57.441 58.100 0.020 0.000 1.040 424 Y CB 2.375 40.844 38.460 0.016 0.000 1.228 424 Y HN 0.522 nan 8.280 nan 0.000 0.451 425 E N 2.334 122.620 120.200 0.143 0.000 2.272 425 E HA 0.358 4.708 4.350 -0.000 0.000 0.269 425 E C -1.179 175.476 176.600 0.090 0.000 0.877 425 E CA -0.923 55.535 56.400 0.096 0.000 0.755 425 E CB 3.021 32.755 29.700 0.057 0.000 1.192 425 E HN 0.320 nan 8.360 nan 0.000 0.422 426 V N 1.422 121.380 119.914 0.072 0.000 2.585 426 V HA 0.229 4.349 4.120 -0.000 0.000 0.296 426 V C 1.425 177.543 176.094 0.040 0.000 1.035 426 V CA 1.475 63.808 62.300 0.056 0.000 1.084 426 V CB 0.460 32.308 31.823 0.042 0.000 0.953 426 V HN 1.039 nan 8.190 nan 0.000 0.483 427 G N 4.431 113.253 108.800 0.037 0.000 2.148 427 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.254 427 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.254 427 G C 0.186 175.093 174.900 0.011 0.000 0.981 427 G CA 0.151 45.265 45.100 0.023 0.000 0.670 427 G HN 0.649 nan 8.290 nan 0.000 0.528 428 R N -0.698 119.814 120.500 0.020 0.000 2.534 428 R HA 0.637 4.977 4.340 -0.000 0.000 0.301 428 R C -0.910 175.397 176.300 0.012 0.000 0.961 428 R CA -0.665 55.444 56.100 0.014 0.000 0.871 428 R CB 2.552 32.868 30.300 0.025 0.000 1.170 428 R HN 0.096 nan 8.270 nan 0.000 0.446 429 V N 3.242 123.159 119.914 0.004 0.000 2.577 429 V HA 0.210 4.330 4.120 -0.000 0.000 0.303 429 V C -0.618 175.478 176.094 0.003 0.000 1.042 429 V CA -1.147 61.153 62.300 0.000 0.000 0.872 429 V CB 2.100 33.921 31.823 -0.003 0.000 0.998 429 V HN 0.695 nan 8.190 nan 0.000 0.423 430 N N 3.929 122.625 118.700 -0.007 0.000 2.402 430 N HA 0.231 4.971 4.740 -0.000 0.000 0.259 430 N C 0.449 175.927 175.510 -0.054 0.000 1.167 430 N CA 0.284 53.317 53.050 -0.028 0.000 0.949 430 N CB 1.680 40.133 38.487 -0.056 0.000 1.212 430 N HN 0.900 nan 8.380 nan 0.000 0.493 431 G N 0.983 109.758 108.800 -0.042 0.000 2.510 431 G HA2 0.683 4.643 3.960 -0.000 0.000 0.280 431 G HA3 0.683 4.643 3.960 -0.000 0.000 0.280 431 G C -0.328 174.520 174.900 -0.086 0.000 1.386 431 G CA -0.351 44.720 45.100 -0.048 0.000 1.047 431 G HN 0.432 nan 8.290 nan 0.000 0.527 432 L N -1.302 119.872 121.223 -0.081 0.000 2.465 432 L HA 0.733 5.073 4.340 -0.000 0.000 0.257 432 L C 0.025 176.839 176.870 -0.093 0.000 0.988 432 L CA -0.780 54.000 54.840 -0.101 0.000 0.827 432 L CB 2.310 44.312 42.059 -0.095 0.000 1.397 432 L HN 0.817 nan 8.230 nan 0.000 0.410 433 A N 0.775 123.537 122.820 -0.096 0.000 2.552 433 A HA 0.943 5.263 4.320 -0.000 0.000 0.288 433 A C -1.336 176.211 177.584 -0.062 0.000 1.193 433 A CA -0.586 51.398 52.037 -0.088 0.000 0.713 433 A CB 1.950 20.873 19.000 -0.127 0.000 1.305 433 A HN 0.584 nan 8.150 nan 0.000 0.424 434 V N -0.915 118.969 119.914 -0.049 0.000 2.628 434 V HA 0.868 4.988 4.120 -0.000 0.000 0.306 434 V C -0.461 175.623 176.094 -0.015 0.000 1.045 434 V CA -0.633 61.649 62.300 -0.030 0.000 0.905 434 V CB 0.826 32.632 31.823 -0.028 0.000 0.997 434 V HN 0.938 nan 8.190 nan 0.000 0.436 435 I N 1.192 121.761 120.570 -0.002 0.000 2.846 435 I HA 0.966 5.136 4.170 -0.000 0.000 0.307 435 I C 1.063 177.182 176.117 0.004 0.000 1.053 435 I CA -0.400 60.907 61.300 0.012 0.000 1.050 435 I CB 1.544 39.563 38.000 0.032 0.000 1.239 435 I HN 1.131 nan 8.210 nan 0.000 0.439 436 G N 2.462 111.264 108.800 0.005 0.000 2.596 436 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.334 436 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.334 436 G C 0.505 175.402 174.900 -0.004 0.000 1.351 436 G CA 1.140 46.240 45.100 -0.000 0.000 0.965 436 G HN 0.931 nan 8.290 nan 0.000 0.533 437 E N -1.204 118.993 120.200 -0.005 0.000 2.372 437 E HA 0.184 4.534 4.350 -0.000 0.000 0.201 437 E C 2.607 179.201 176.600 -0.010 0.000 0.938 437 E CA 0.812 57.207 56.400 -0.008 0.000 0.944 437 E CB 0.216 29.912 29.700 -0.007 0.000 0.937 437 E HN 0.402 nan 8.360 nan 0.000 0.495 438 S N 0.370 116.064 115.700 -0.009 0.000 2.357 438 S HA 0.235 4.705 4.470 -0.000 0.000 0.209 438 S C 1.030 175.620 174.600 -0.016 0.000 1.023 438 S CA 0.405 58.597 58.200 -0.012 0.000 0.933 438 S CB -0.192 63.002 63.200 -0.010 0.000 0.897 438 S HN 0.221 nan 8.310 nan 0.000 0.529 439 A N 1.051 123.863 122.820 -0.013 0.000 2.492 439 A HA 0.559 4.879 4.320 -0.000 0.000 0.236 439 A C 0.667 178.239 177.584 -0.020 0.000 1.078 439 A CA 0.236 52.264 52.037 -0.015 0.000 0.773 439 A CB -0.672 18.325 19.000 -0.006 0.000 1.023 439 A HN 0.775 nan 8.150 nan 0.000 0.504 440 G N -0.972 107.810 108.800 -0.029 0.000 2.509 440 G HA2 0.654 4.614 3.960 -0.000 0.000 0.328 440 G HA3 0.654 4.614 3.960 -0.000 0.000 0.328 440 G C -0.593 174.288 174.900 -0.032 0.000 1.194 440 G CA -0.655 44.421 45.100 -0.040 0.000 0.967 440 G HN 1.058 nan 8.290 nan 0.000 0.488 441 I N -1.268 119.276 120.570 -0.043 0.000 2.802 441 I HA 0.402 4.572 4.170 -0.000 0.000 0.298 441 I C -0.385 175.673 176.117 -0.097 0.000 1.176 441 I CA -1.379 59.905 61.300 -0.026 0.000 1.025 441 I CB 2.112 40.149 38.000 0.062 0.000 1.243 441 I HN 0.206 nan 8.210 nan 0.000 0.424 442 V N 4.318 124.123 119.914 -0.183 0.000 2.585 442 V HA 0.071 4.191 4.120 -0.000 0.000 0.296 442 V C -0.104 175.924 176.094 -0.109 0.000 1.035 442 V CA -0.019 62.113 62.300 -0.280 0.000 1.084 442 V CB 1.039 32.392 31.823 -0.783 0.000 0.953 442 V HN 0.482 nan 8.190 nan 0.000 0.483 443 L N 9.097 130.243 121.223 -0.129 0.000 2.356 443 L HA 0.562 4.902 4.340 -0.000 0.000 0.264 443 L C -2.402 174.454 176.870 -0.024 0.000 1.029 443 L CA -2.171 52.566 54.840 -0.172 0.000 0.897 443 L CB 1.367 43.281 42.059 -0.242 0.000 1.256 443 L HN 0.405 nan 8.230 nan 0.000 0.444 444 P HA 0.296 nan 4.420 nan 0.000 0.276 444 P C -0.759 176.594 177.300 0.089 0.000 1.235 444 P CA 0.193 63.361 63.100 0.113 0.000 0.772 444 P CB 0.834 32.663 31.700 0.214 0.000 0.871 445 I N 4.037 124.616 120.570 0.015 0.000 2.474 445 I HA 0.460 4.630 4.170 -0.000 0.000 0.294 445 I C 0.324 176.396 176.117 -0.075 0.000 1.005 445 I CA -0.938 60.300 61.300 -0.104 0.000 1.113 445 I CB 2.178 40.097 38.000 -0.135 0.000 1.289 445 I HN 0.239 nan 8.210 nan 0.000 0.436 446 I N 5.403 125.906 120.570 -0.111 0.000 2.378 446 I HA 0.743 4.913 4.170 -0.000 0.000 0.291 446 I C -0.507 175.561 176.117 -0.082 0.000 0.992 446 I CA -0.249 61.013 61.300 -0.064 0.000 1.154 446 I CB 1.114 39.099 38.000 -0.025 0.000 1.315 446 I HN 0.725 nan 8.210 nan 0.000 0.448 447 A N 6.642 129.436 122.820 -0.043 0.000 2.350 447 A HA 0.761 5.081 4.320 -0.000 0.000 0.324 447 A C -0.981 176.615 177.584 0.020 0.000 1.118 447 A CA -0.502 51.523 52.037 -0.020 0.000 0.783 447 A CB 1.134 20.121 19.000 -0.022 0.000 1.236 447 A HN 0.786 nan 8.150 nan 0.000 0.457 448 E N 0.018 120.257 120.200 0.065 0.000 2.343 448 E HA 0.594 4.944 4.350 -0.000 0.000 0.270 448 E C -1.143 175.563 176.600 0.177 0.000 0.895 448 E CA -0.973 55.486 56.400 0.100 0.000 0.767 448 E CB 2.623 32.361 29.700 0.064 0.000 1.248 448 E HN 0.727 nan 8.360 nan 0.000 0.440 449 V N -1.288 118.716 119.914 0.149 0.000 2.789 449 V HA 0.828 4.948 4.120 -0.000 0.000 0.311 449 V C -0.508 175.677 176.094 0.152 0.000 1.073 449 V CA -0.624 61.770 62.300 0.155 0.000 0.921 449 V CB 1.583 33.441 31.823 0.059 0.000 1.009 449 V HN 0.826 nan 8.190 nan 0.000 0.426 450 T N 1.517 116.180 114.554 0.182 0.000 2.893 450 T HA 0.738 5.088 4.350 -0.000 0.000 0.291 450 T C -3.008 171.740 174.700 0.079 0.000 1.028 450 T CA -2.180 60.000 62.100 0.134 0.000 0.995 450 T CB 1.935 70.927 68.868 0.206 0.000 1.051 450 T HN 0.752 nan 8.240 nan 0.000 0.470 451 P HA 0.091 nan 4.420 nan 0.000 0.266 451 P C 1.010 178.328 177.300 0.031 0.000 1.195 451 P CA -0.128 62.990 63.100 0.030 0.000 0.768 451 P CB 0.886 32.599 31.700 0.022 0.000 0.838 452 S N 4.069 119.777 115.700 0.013 0.000 2.461 452 S HA -0.052 4.418 4.470 -0.000 0.000 0.228 452 S C 1.242 175.848 174.600 0.010 0.000 1.005 452 S CA -0.022 58.182 58.200 0.007 0.000 0.942 452 S CB -0.727 62.466 63.200 -0.011 0.000 0.776 452 S HN 0.600 nan 8.310 nan 0.000 0.514 458 G N 0.351 109.136 108.800 -0.024 0.000 2.539 458 G HA2 0.592 4.552 3.960 -0.000 0.000 0.258 458 G HA3 0.592 4.552 3.960 -0.000 0.000 0.258 458 G C -0.606 174.267 174.900 -0.046 0.000 1.202 458 G CA -0.115 44.963 45.100 -0.037 0.000 0.851 458 G HN 0.241 nan 8.290 nan 0.000 0.556 459 R N -1.161 119.297 120.500 -0.069 0.000 2.902 459 R HA 0.622 4.962 4.340 -0.000 0.000 0.258 459 R C -0.937 175.304 176.300 -0.099 0.000 1.071 459 R CA -0.756 55.304 56.100 -0.067 0.000 1.024 459 R CB 2.345 32.613 30.300 -0.053 0.000 1.184 459 R HN 0.324 nan 8.270 nan 0.000 0.492 460 V N 2.357 122.230 119.914 -0.068 0.000 2.417 460 V HA 0.448 4.568 4.120 -0.000 0.000 0.291 460 V C -0.624 175.439 176.094 -0.050 0.000 1.024 460 V CA -0.612 61.644 62.300 -0.073 0.000 0.861 460 V CB 1.574 33.376 31.823 -0.037 0.000 0.985 460 V HN 0.511 nan 8.190 nan 0.000 0.436 461 I N 4.463 124.996 120.570 -0.061 0.000 2.382 461 I HA 0.811 4.980 4.170 -0.000 0.000 0.285 461 I C 0.145 176.286 176.117 0.040 0.000 1.007 461 I CA 0.120 61.424 61.300 0.006 0.000 1.142 461 I CB 1.618 39.644 38.000 0.042 0.000 1.289 461 I HN 0.776 nan 8.210 nan 0.000 0.453 462 A N 3.935 126.791 122.820 0.060 0.000 2.612 462 A HA 0.914 5.234 4.320 -0.000 0.000 0.293 462 A C -0.501 177.149 177.584 0.110 0.000 1.075 462 A CA -0.470 51.621 52.037 0.089 0.000 0.680 462 A CB 1.687 20.751 19.000 0.106 0.000 1.279 462 A HN 0.570 nan 8.150 nan 0.000 0.411 463 T N -1.708 112.931 114.554 0.141 0.000 2.804 463 T HA 0.933 5.283 4.350 -0.000 0.000 0.290 463 T C 0.653 175.445 174.700 0.153 0.000 1.099 463 T CA 0.263 62.435 62.100 0.120 0.000 1.011 463 T CB 1.002 69.926 68.868 0.093 0.000 1.291 463 T HN 2.785 nan 8.240 nan 0.000 0.523 464 G N 0.791 109.653 108.800 0.105 0.000 2.693 464 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.226 464 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.226 464 G C 0.323 175.257 174.900 0.056 0.000 1.354 464 G CA 0.254 45.406 45.100 0.087 0.000 0.873 464 G HN 0.912 nan 8.290 nan 0.000 0.562 465 R N -0.630 119.885 120.500 0.025 0.000 2.285 465 R HA 0.213 4.553 4.340 -0.000 0.000 0.213 465 R C 1.985 178.236 176.300 -0.081 0.000 1.068 465 R CA 1.269 57.359 56.100 -0.017 0.000 1.004 465 R CB -0.192 30.098 30.300 -0.016 0.000 0.873 465 R HN 0.396 nan 8.270 nan 0.000 0.467 466 L N 0.203 121.329 121.223 -0.162 0.000 2.959 466 L HA 0.123 4.463 4.340 -0.000 0.000 0.259 466 L C 1.740 178.585 176.870 -0.041 0.000 1.185 466 L CA -0.169 54.469 54.840 -0.336 0.000 0.998 466 L CB 0.335 41.737 42.059 -1.094 0.000 1.337 466 L HN 0.181 nan 8.230 nan 0.000 0.555 467 Q N 0.380 120.250 119.800 0.117 0.000 2.224 467 Q HA -0.188 4.152 4.340 -0.000 0.000 0.203 467 Q C 1.358 177.432 176.000 0.122 0.000 0.970 467 Q CA 1.379 57.303 55.803 0.203 0.000 0.865 467 Q CB -0.009 28.819 28.738 0.150 0.000 0.922 467 Q HN 0.518 nan 8.270 nan 0.000 0.445 468 E N 0.809 121.050 120.200 0.067 0.000 2.051 468 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 468 E C 1.955 178.590 176.600 0.058 0.000 0.991 468 E CA 1.274 57.703 56.400 0.047 0.000 0.799 468 E CB -0.100 29.614 29.700 0.023 0.000 0.748 468 E HN 0.390 nan 8.360 nan 0.000 0.449 469 I N 1.000 121.604 120.570 0.056 0.000 2.248 469 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 469 I C 2.301 178.502 176.117 0.139 0.000 1.107 469 I CA 1.298 62.644 61.300 0.076 0.000 1.373 469 I CB -0.146 37.867 38.000 0.021 0.000 1.055 469 I HN 0.106 nan 8.210 nan 0.000 0.418 470 A N 0.342 123.290 122.820 0.213 0.000 1.872 470 A HA -0.146 4.174 4.320 -0.000 0.000 0.214 470 A C 2.373 180.001 177.584 0.073 0.000 1.187 470 A CA 1.121 53.257 52.037 0.166 0.000 0.614 470 A CB -0.459 18.645 19.000 0.173 0.000 0.826 470 A HN 0.291 nan 8.150 nan 0.000 0.442 471 R N -0.319 120.219 120.500 0.064 0.000 2.096 471 R HA -0.201 4.139 4.340 -0.000 0.000 0.240 471 R C 2.253 178.572 176.300 0.033 0.000 1.139 471 R CA 1.646 57.769 56.100 0.037 0.000 0.952 471 R CB -0.442 29.878 30.300 0.035 0.000 0.854 471 R HN 0.756 nan 8.270 nan 0.000 0.436 472 E N 0.632 120.856 120.200 0.040 0.000 2.047 472 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 472 E C 2.012 178.633 176.600 0.034 0.000 0.987 472 E CA 1.081 57.500 56.400 0.033 0.000 0.799 472 E CB -0.004 29.714 29.700 0.031 0.000 0.752 472 E HN 0.364 nan 8.360 nan 0.000 0.449 473 A N 0.523 123.370 122.820 0.044 0.000 1.930 473 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 473 A C 2.371 179.975 177.584 0.033 0.000 1.175 473 A CA 1.254 53.316 52.037 0.042 0.000 0.627 473 A CB -0.522 18.509 19.000 0.052 0.000 0.815 473 A HN 0.215 nan 8.150 nan 0.000 0.443 474 V N -0.470 119.460 119.914 0.027 0.000 2.358 474 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 474 V C 2.557 178.660 176.094 0.014 0.000 1.047 474 V CA 2.199 64.509 62.300 0.016 0.000 1.035 474 V CB -0.642 31.182 31.823 0.002 0.000 0.658 474 V HN 0.691 nan 8.190 nan 0.000 0.452 475 M N 0.459 120.068 119.600 0.014 0.000 2.108 475 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 475 M C 1.980 178.289 176.300 0.014 0.000 1.066 475 M CA 2.074 57.380 55.300 0.010 0.000 1.107 475 M CB -0.283 32.323 32.600 0.011 0.000 1.356 475 M HN 0.360 nan 8.290 nan 0.000 0.406 476 N N -0.520 118.194 118.700 0.023 0.000 2.216 476 N HA -0.111 4.629 4.740 -0.000 0.000 0.183 476 N C 1.548 177.084 175.510 0.043 0.000 1.017 476 N CA 1.159 54.228 53.050 0.031 0.000 0.861 476 N CB -0.517 37.991 38.487 0.035 0.000 0.986 476 N HN 0.226 nan 8.380 nan 0.000 0.428 477 V N 0.964 120.906 119.914 0.047 0.000 2.667 477 V HA -0.161 3.959 4.120 -0.000 0.000 0.252 477 V C 2.297 178.421 176.094 0.049 0.000 1.065 477 V CA 1.728 64.068 62.300 0.065 0.000 1.083 477 V CB -0.649 31.213 31.823 0.065 0.000 0.692 477 V HN 0.460 nan 8.190 nan 0.000 0.468 478 S N 0.979 116.693 115.700 0.024 0.000 2.359 478 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 478 S C 2.111 176.704 174.600 -0.012 0.000 1.035 478 S CA 1.664 59.866 58.200 0.004 0.000 1.018 478 S CB -0.721 62.476 63.200 -0.005 0.000 0.876 478 S HN 0.685 nan 8.310 nan 0.000 0.448 479 A N 2.241 125.053 122.820 -0.013 0.000 1.972 479 A HA 0.079 4.399 4.320 -0.000 0.000 0.219 479 A C 2.302 179.839 177.584 -0.078 0.000 1.169 479 A CA 1.388 53.398 52.037 -0.045 0.000 0.635 479 A CB -0.806 18.174 19.000 -0.034 0.000 0.810 479 A HN 0.741 nan 8.150 nan 0.000 0.446 480 I N -0.661 119.905 120.570 -0.006 0.000 2.406 480 I HA -0.129 4.041 4.170 -0.000 0.000 0.249 480 I C 2.012 178.136 176.117 0.012 0.000 1.122 480 I CA 1.487 62.817 61.300 0.049 0.000 1.431 480 I CB -0.840 37.337 38.000 0.295 0.000 1.087 480 I HN 0.332 nan 8.210 nan 0.000 0.424 481 I N 1.795 122.384 120.570 0.031 0.000 2.076 481 I HA -0.351 3.819 4.170 -0.000 0.000 0.237 481 I C 2.726 178.792 176.117 -0.086 0.000 1.059 481 I CA 2.155 63.454 61.300 -0.003 0.000 1.317 481 I CB -0.627 37.390 38.000 0.028 0.000 1.037 481 I HN 0.215 nan 8.210 nan 0.000 0.398 482 K N 1.504 121.848 120.400 -0.092 0.000 2.000 482 K HA -0.318 4.002 4.320 -0.000 0.000 0.218 482 K C 2.146 178.635 176.600 -0.186 0.000 1.053 482 K CA 2.341 58.561 56.287 -0.112 0.000 0.946 482 K CB -0.223 32.223 32.500 -0.091 0.000 0.723 482 K HN -0.030 nan 8.250 nan 0.000 0.446 483 K N -0.388 119.841 120.400 -0.286 0.000 2.015 483 K HA -0.244 4.076 4.320 -0.000 0.000 0.220 483 K C 2.032 178.315 176.600 -0.528 0.000 1.055 483 K CA 2.414 58.414 56.287 -0.478 0.000 0.951 483 K CB -0.588 31.484 32.500 -0.714 0.000 0.725 483 K HN 0.365 nan 8.250 nan 0.000 0.449 484 Y N -0.103 120.087 120.300 -0.185 0.000 2.420 484 Y HA 0.096 4.646 4.550 0.000 0.000 0.292 484 Y C 1.511 177.245 175.900 -0.277 0.000 1.119 484 Y CA 0.958 58.876 58.100 -0.304 0.000 1.229 484 Y CB -0.305 37.784 38.460 -0.619 0.000 1.026 484 Y HN 0.355 nan 8.280 nan 0.000 0.554 485 T N -3.761 110.709 114.554 -0.140 0.000 2.633 485 T HA 0.559 4.909 4.350 -0.000 0.000 0.262 485 T C 1.471 176.127 174.700 -0.074 0.000 0.920 485 T CA -0.200 61.841 62.100 -0.099 0.000 1.062 485 T CB 1.000 69.815 68.868 -0.088 0.000 1.390 485 T HN 0.040 nan 8.240 nan 0.000 0.549 486 G N 0.264 109.035 108.800 -0.049 0.000 2.425 486 G HA2 0.119 4.079 3.960 -0.000 0.000 0.213 486 G HA3 0.119 4.079 3.960 -0.000 0.000 0.213 486 G C 0.773 175.651 174.900 -0.037 0.000 1.201 486 G CA -0.109 44.968 45.100 -0.038 0.000 0.799 486 G HN 0.727 nan 8.290 nan 0.000 0.534 487 R N 1.019 121.503 120.500 -0.027 0.000 2.817 487 R HA 0.097 4.437 4.340 -0.000 0.000 0.264 487 R C -1.026 175.259 176.300 -0.025 0.000 1.009 487 R CA 0.384 56.474 56.100 -0.018 0.000 1.133 487 R CB 0.325 30.622 30.300 -0.005 0.000 1.013 487 R HN 0.269 nan 8.270 nan 0.000 0.453 488 D N 2.517 122.905 120.400 -0.020 0.000 2.402 488 D HA 0.110 4.750 4.640 -0.000 0.000 0.252 488 D C 1.401 177.690 176.300 -0.018 0.000 1.294 488 D CA -0.448 53.537 54.000 -0.024 0.000 0.948 488 D CB 0.737 41.522 40.800 -0.025 0.000 1.202 488 D HN 0.356 nan 8.370 nan 0.000 0.561 489 I N 1.603 122.163 120.570 -0.016 0.000 2.290 489 I HA -0.347 3.823 4.170 -0.000 0.000 0.253 489 I C 1.986 178.090 176.117 -0.022 0.000 1.112 489 I CA 0.951 62.240 61.300 -0.017 0.000 1.377 489 I CB -0.374 37.618 38.000 -0.013 0.000 1.060 489 I HN 0.305 nan 8.210 nan 0.000 0.428 490 S N 1.234 116.921 115.700 -0.022 0.000 2.392 490 S HA -0.199 4.271 4.470 -0.000 0.000 0.232 490 S C 1.387 175.975 174.600 -0.020 0.000 1.041 490 S CA 1.525 59.712 58.200 -0.021 0.000 1.026 490 S CB -0.399 62.789 63.200 -0.019 0.000 0.845 490 S HN 0.540 nan 8.310 nan 0.000 0.465 491 N N 0.385 119.075 118.700 -0.018 0.000 2.383 491 N HA 0.238 4.978 4.740 -0.000 0.000 0.192 491 N C -0.159 175.343 175.510 -0.012 0.000 1.141 491 N CA 0.347 53.389 53.050 -0.013 0.000 0.851 491 N CB 0.117 38.598 38.487 -0.010 0.000 0.976 491 N HN 0.446 nan 8.380 nan 0.000 0.465 492 M N 0.150 119.738 119.600 -0.021 0.000 2.518 492 M HA 0.267 4.747 4.480 -0.000 0.000 0.300 492 M C -1.134 175.129 176.300 -0.061 0.000 1.175 492 M CA -0.772 54.514 55.300 -0.023 0.000 0.890 492 M CB 2.501 35.089 32.600 -0.019 0.000 1.710 492 M HN -0.210 nan 8.290 nan 0.000 0.453 493 D N 1.798 122.144 120.400 -0.091 0.000 2.210 493 D HA 0.461 5.101 4.640 -0.000 0.000 0.249 493 D C -0.943 175.140 176.300 -0.361 0.000 1.062 493 D CA -0.149 53.697 54.000 -0.257 0.000 0.891 493 D CB 2.262 42.841 40.800 -0.368 0.000 1.186 493 D HN 0.176 nan 8.370 nan 0.000 0.432 494 V N 3.023 122.710 119.914 -0.377 0.000 2.448 494 V HA 0.215 4.335 4.120 -0.000 0.000 0.295 494 V C -0.360 175.569 176.094 -0.275 0.000 1.025 494 V CA -0.673 61.487 62.300 -0.233 0.000 0.859 494 V CB 1.766 33.525 31.823 -0.107 0.000 0.988 494 V HN 0.494 nan 8.190 nan 0.000 0.431 495 H N 5.454 124.511 119.070 -0.023 0.000 2.727 495 H HA 0.606 5.162 4.556 0.000 0.000 0.330 495 H C -0.961 174.336 175.328 -0.052 0.000 0.986 495 H CA -0.296 55.737 56.048 -0.025 0.000 1.251 495 H CB 2.165 31.917 29.762 -0.017 0.000 1.493 495 H HN 0.472 nan 8.280 nan 0.000 0.515 496 I N 2.992 123.578 120.570 0.026 0.000 2.545 496 I HA 0.219 4.389 4.170 -0.000 0.000 0.292 496 I C -0.415 175.623 176.117 -0.131 0.000 1.040 496 I CA -0.560 60.679 61.300 -0.101 0.000 1.068 496 I CB 2.334 40.223 38.000 -0.185 0.000 1.251 496 I HN 0.363 nan 8.210 nan 0.000 0.424 497 Q N 4.688 124.374 119.800 -0.190 0.000 2.377 497 Q HA 0.557 4.897 4.340 -0.000 0.000 0.271 497 Q C -1.540 174.242 176.000 -0.363 0.000 1.077 497 Q CA -0.864 54.846 55.803 -0.155 0.000 0.820 497 Q CB 2.786 31.526 28.738 0.004 0.000 1.347 497 Q HN 0.360 nan 8.270 nan 0.000 0.444 498 F N 0.709 120.712 119.950 0.088 0.000 2.424 498 F HA 0.229 4.756 4.527 -0.000 0.000 0.356 498 F C 0.146 176.082 175.800 0.227 0.000 1.110 498 F CA -0.817 57.244 58.000 0.101 0.000 1.161 498 F CB 0.856 39.898 39.000 0.070 0.000 1.115 498 F HN 0.166 nan 8.300 nan 0.000 0.507 499 V N 4.301 124.418 119.914 0.338 0.000 2.405 499 V HA 0.634 4.754 4.120 -0.000 0.000 0.264 499 V C 0.634 176.956 176.094 0.379 0.000 1.048 499 V CA 0.269 62.730 62.300 0.269 0.000 0.966 499 V CB 0.040 31.962 31.823 0.166 0.000 1.015 499 V HN 1.104 nan 8.190 nan 0.000 0.477 500 G N 4.298 113.238 108.800 0.234 0.000 2.500 500 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.209 500 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.209 500 G C -0.260 174.562 174.900 -0.131 0.000 1.283 500 G CA -0.186 44.919 45.100 0.009 0.000 0.960 500 G HN 1.018 nan 8.290 nan 0.000 0.528 501 T N -1.167 113.066 114.554 -0.535 0.000 2.887 501 T HA 0.723 5.073 4.350 -0.000 0.000 0.288 501 T C -1.135 173.072 174.700 -0.821 0.000 1.021 501 T CA -0.365 61.493 62.100 -0.403 0.000 1.000 501 T CB 1.347 70.108 68.868 -0.178 0.000 1.034 501 T HN 0.963 nan 8.240 nan 0.000 0.467 502 Y N 1.968 122.262 120.300 -0.010 0.000 2.512 502 Y HA 0.317 4.867 4.550 -0.000 0.000 0.326 502 Y C 0.268 176.136 175.900 -0.054 0.000 1.008 502 Y CA -0.918 57.156 58.100 -0.042 0.000 1.139 502 Y CB 0.712 39.117 38.460 -0.093 0.000 1.137 502 Y HN 0.713 nan 8.280 nan 0.000 0.630 503 E N 0.579 120.791 120.200 0.020 0.000 2.331 503 E HA 0.458 4.808 4.350 -0.000 0.000 0.272 503 E C 1.199 177.811 176.600 0.020 0.000 1.036 503 E CA 0.650 57.057 56.400 0.012 0.000 0.864 503 E CB 0.853 30.547 29.700 -0.009 0.000 1.035 503 E HN 0.695 nan 8.360 nan 0.000 0.408 504 G N 2.472 111.279 108.800 0.012 0.000 2.176 504 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.253 504 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.253 504 G C -0.017 174.891 174.900 0.013 0.000 0.979 504 G CA 0.135 45.241 45.100 0.010 0.000 0.641 504 G HN 0.512 nan 8.290 nan 0.000 0.530 505 V N 0.930 120.858 119.914 0.022 0.000 2.383 505 V HA 0.571 4.691 4.120 -0.000 0.000 0.275 505 V C 0.265 176.336 176.094 -0.038 0.000 1.036 505 V CA -0.330 61.976 62.300 0.009 0.000 0.889 505 V CB 1.640 33.492 31.823 0.049 0.000 0.985 505 V HN 0.404 nan 8.190 nan 0.000 0.459 506 E N 3.654 123.827 120.200 -0.045 0.000 2.081 506 E HA 0.586 4.936 4.350 -0.000 0.000 0.276 506 E C 0.387 176.939 176.600 -0.080 0.000 0.950 506 E CA -0.196 56.169 56.400 -0.058 0.000 0.776 506 E CB 1.185 30.861 29.700 -0.039 0.000 1.094 506 E HN 0.799 nan 8.360 nan 0.000 0.402 507 G N 3.102 111.837 108.800 -0.108 0.000 2.531 507 G HA2 0.201 4.161 3.960 -0.000 0.000 0.281 507 G HA3 0.201 4.161 3.960 -0.000 0.000 0.281 507 G C -0.561 174.300 174.900 -0.066 0.000 1.382 507 G CA -0.550 44.481 45.100 -0.114 0.000 1.045 507 G HN 0.559 nan 8.290 nan 0.000 0.533 508 D N -0.197 120.175 120.400 -0.046 0.000 2.193 508 D HA 0.392 5.032 4.640 -0.000 0.000 0.249 508 D C 0.506 176.800 176.300 -0.010 0.000 1.034 508 D CA -0.113 53.872 54.000 -0.025 0.000 0.902 508 D CB 1.616 42.404 40.800 -0.020 0.000 1.182 508 D HN 0.385 nan 8.370 nan 0.000 0.436 509 S N -0.007 115.690 115.700 -0.005 0.000 2.537 509 S HA 0.355 4.825 4.470 -0.000 0.000 0.286 509 S C 0.822 175.431 174.600 0.015 0.000 1.299 509 S CA -0.203 58.000 58.200 0.005 0.000 1.067 509 S CB 0.911 64.113 63.200 0.003 0.000 0.864 509 S HN 0.762 nan 8.310 nan 0.000 0.494 510 A N 1.503 124.339 122.820 0.026 0.000 2.822 510 A HA -0.135 4.185 4.320 -0.000 0.000 0.287 510 A C 0.828 178.431 177.584 0.032 0.000 1.479 510 A CA 0.667 52.723 52.037 0.031 0.000 0.779 510 A CB -2.542 16.473 19.000 0.026 0.000 1.022 510 A HN 2.137 nan 8.150 nan 0.000 0.532 511 S N -0.465 115.259 115.700 0.039 0.000 2.546 511 S HA 0.283 4.753 4.470 -0.000 0.000 0.290 511 S C 1.509 176.129 174.600 0.032 0.000 1.290 511 S CA 0.065 58.286 58.200 0.034 0.000 1.069 511 S CB -0.074 63.160 63.200 0.057 0.000 0.846 511 S HN 1.588 nan 8.310 nan 0.000 0.495 512 I N 2.955 123.536 120.570 0.019 0.000 2.454 512 I HA -0.089 4.081 4.170 -0.000 0.000 0.254 512 I C 1.903 178.027 176.117 0.012 0.000 1.156 512 I CA 1.579 62.887 61.300 0.014 0.000 1.433 512 I CB -0.731 37.271 38.000 0.003 0.000 1.082 512 I HN 0.697 nan 8.210 nan 0.000 0.432 513 S N 1.543 117.250 115.700 0.012 0.000 2.406 513 S HA 0.036 4.506 4.470 -0.000 0.000 0.228 513 S C 1.938 176.541 174.600 0.006 0.000 1.020 513 S CA 0.929 59.133 58.200 0.006 0.000 0.965 513 S CB -0.718 62.484 63.200 0.003 0.000 0.798 513 S HN 0.550 nan 8.310 nan 0.000 0.488 514 I N 2.079 122.660 120.570 0.017 0.000 2.277 514 I HA -0.051 4.119 4.170 -0.000 0.000 0.243 514 I C 3.001 179.119 176.117 0.001 0.000 1.094 514 I CA 0.977 62.274 61.300 -0.004 0.000 1.393 514 I CB -0.580 37.438 38.000 0.029 0.000 1.078 514 I HN 0.359 nan 8.210 nan 0.000 0.417 515 A N 0.482 123.314 122.820 0.021 0.000 1.908 515 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 515 A C 2.360 179.963 177.584 0.033 0.000 1.181 515 A CA 2.502 54.557 52.037 0.031 0.000 0.627 515 A CB -1.144 17.881 19.000 0.043 0.000 0.818 515 A HN 0.400 nan 8.150 nan 0.000 0.445 516 T N 0.512 115.080 114.554 0.024 0.000 2.652 516 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 516 T C 2.257 176.971 174.700 0.024 0.000 1.039 516 T CA 1.838 63.952 62.100 0.023 0.000 1.153 516 T CB -0.632 68.243 68.868 0.012 0.000 0.863 516 T HN 0.643 nan 8.240 nan 0.000 0.428 517 A N 1.174 124.000 122.820 0.010 0.000 1.892 517 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 517 A C 2.628 180.219 177.584 0.012 0.000 1.188 517 A CA 1.977 54.015 52.037 0.002 0.000 0.631 517 A CB -1.234 17.748 19.000 -0.030 0.000 0.822 517 A HN 0.369 nan 8.150 nan 0.000 0.447 518 V N -0.133 119.788 119.914 0.011 0.000 2.295 518 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 518 V C 2.416 178.533 176.094 0.039 0.000 1.049 518 V CA 2.103 64.414 62.300 0.019 0.000 1.024 518 V CB -0.745 31.086 31.823 0.013 0.000 0.648 518 V HN 0.566 nan 8.190 nan 0.000 0.447 519 I N 0.036 120.638 120.570 0.054 0.000 2.286 519 I HA -0.222 3.947 4.170 -0.000 0.000 0.248 519 I C 2.725 178.882 176.117 0.068 0.000 1.115 519 I CA 1.676 63.023 61.300 0.078 0.000 1.392 519 I CB -0.402 37.664 38.000 0.111 0.000 1.065 519 I HN 0.295 nan 8.210 nan 0.000 0.418 520 S N 0.425 116.158 115.700 0.055 0.000 2.370 520 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 520 S C 2.200 176.827 174.600 0.046 0.000 1.033 520 S CA 1.561 59.792 58.200 0.052 0.000 1.011 520 S CB -0.210 63.018 63.200 0.047 0.000 0.852 520 S HN 0.485 nan 8.310 nan 0.000 0.457 521 A N 1.205 124.049 122.820 0.039 0.000 1.873 521 A HA 0.069 4.389 4.320 -0.000 0.000 0.215 521 A C 2.141 179.747 177.584 0.037 0.000 1.186 521 A CA 1.400 53.459 52.037 0.036 0.000 0.616 521 A CB -0.743 18.277 19.000 0.034 0.000 0.823 521 A HN 0.606 nan 8.150 nan 0.000 0.442 522 I N -0.354 120.240 120.570 0.039 0.000 2.252 522 I HA -0.176 3.994 4.170 -0.000 0.000 0.245 522 I C 2.141 178.281 176.117 0.038 0.000 1.102 522 I CA 1.162 62.484 61.300 0.036 0.000 1.385 522 I CB -0.241 37.782 38.000 0.038 0.000 1.064 522 I HN 0.282 nan 8.210 nan 0.000 0.414 523 E N 0.571 120.799 120.200 0.047 0.000 2.371 523 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 523 E C 1.536 178.158 176.600 0.037 0.000 1.012 523 E CA 0.833 57.261 56.400 0.046 0.000 0.860 523 E CB -0.036 29.702 29.700 0.064 0.000 0.811 523 E HN 0.528 nan 8.360 nan 0.000 0.502 524 G N 1.738 110.559 108.800 0.035 0.000 2.160 524 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 524 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 524 G C 0.131 175.048 174.900 0.029 0.000 1.022 524 G CA 0.318 45.436 45.100 0.029 0.000 0.741 524 G HN 0.224 nan 8.290 nan 0.000 0.508 525 I N 0.506 121.099 120.570 0.038 0.000 2.436 525 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 525 I C -2.360 173.793 176.117 0.060 0.000 1.010 525 I CA -2.728 58.594 61.300 0.037 0.000 1.098 525 I CB 2.529 40.552 38.000 0.038 0.000 1.266 525 I HN -0.162 nan 8.210 nan 0.000 0.434 526 P HA 0.176 nan 4.420 nan 0.000 0.275 526 P C -0.738 176.700 177.300 0.230 0.000 1.228 526 P CA -0.273 62.911 63.100 0.141 0.000 0.786 526 P CB 0.961 32.757 31.700 0.160 0.000 0.927 527 V N 2.934 122.968 119.914 0.200 0.000 2.472 527 V HA 0.174 4.294 4.120 -0.000 0.000 0.290 527 V C 0.365 176.483 176.094 0.040 0.000 1.037 527 V CA -0.456 61.931 62.300 0.144 0.000 0.908 527 V CB 1.392 33.253 31.823 0.063 0.000 0.985 527 V HN 0.524 nan 8.190 nan 0.000 0.454 528 D N 3.639 123.967 120.400 -0.121 0.000 2.383 528 D HA 0.070 4.710 4.640 -0.000 0.000 0.252 528 D C 0.663 176.784 176.300 -0.299 0.000 1.166 528 D CA 0.072 53.709 54.000 -0.604 0.000 0.879 528 D CB 1.411 42.002 40.800 -0.348 0.000 1.164 528 D HN 0.458 nan 8.370 nan 0.000 0.462 529 Q N 1.701 121.323 119.800 -0.297 0.000 2.360 529 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 529 Q C 1.569 177.512 176.000 -0.095 0.000 0.915 529 Q CA 0.150 55.878 55.803 -0.125 0.000 0.943 529 Q CB 0.211 28.910 28.738 -0.065 0.000 1.064 529 Q HN 0.552 nan 8.270 nan 0.000 0.511 530 S N -1.032 114.581 115.700 -0.144 0.000 2.603 530 S HA 0.078 4.548 4.470 -0.000 0.000 0.220 530 S C 0.776 175.335 174.600 -0.069 0.000 0.967 530 S CA -0.314 57.836 58.200 -0.083 0.000 0.920 530 S CB 0.079 63.232 63.200 -0.079 0.000 0.773 530 S HN -0.019 nan 8.310 nan 0.000 0.529 531 V N 2.101 121.969 119.914 -0.078 0.000 2.370 531 V HA 0.795 4.915 4.120 -0.000 0.000 0.283 531 V C 0.478 176.534 176.094 -0.064 0.000 1.023 531 V CA -0.495 61.768 62.300 -0.061 0.000 0.857 531 V CB 0.483 32.279 31.823 -0.044 0.000 0.985 531 V HN 0.532 nan 8.190 nan 0.000 0.443 532 A N 6.282 129.059 122.820 -0.073 0.000 2.263 532 A HA 1.087 5.407 4.320 -0.000 0.000 0.318 532 A C -0.346 177.197 177.584 -0.068 0.000 1.111 532 A CA -0.700 51.290 52.037 -0.078 0.000 0.901 532 A CB 1.626 20.562 19.000 -0.106 0.000 1.280 532 A HN 1.136 nan 8.150 nan 0.000 0.503 533 M N -1.311 118.251 119.600 -0.063 0.000 2.643 533 M HA 0.684 5.163 4.480 -0.000 0.000 0.276 533 M C -0.991 175.279 176.300 -0.050 0.000 1.200 533 M CA -0.340 54.927 55.300 -0.055 0.000 0.863 533 M CB 1.771 34.347 32.600 -0.041 0.000 1.711 533 M HN 0.747 nan 8.290 nan 0.000 0.492 534 T N 0.132 114.659 114.554 -0.046 0.000 2.923 534 T HA 0.913 5.263 4.350 -0.000 0.000 0.311 534 T C -1.005 173.676 174.700 -0.031 0.000 1.183 534 T CA 0.344 62.420 62.100 -0.039 0.000 1.020 534 T CB 1.997 70.837 68.868 -0.046 0.000 1.165 534 T HN 1.623 nan 8.240 nan 0.000 0.482 535 G N 1.803 110.590 108.800 -0.022 0.000 2.341 535 G HA2 0.431 4.391 3.960 -0.000 0.000 0.300 535 G HA3 0.431 4.391 3.960 -0.000 0.000 0.300 535 G C -1.324 173.573 174.900 -0.004 0.000 1.706 535 G CA -0.640 44.452 45.100 -0.014 0.000 0.916 535 G HN 0.753 nan 8.290 nan 0.000 0.716 536 S N 0.425 116.125 115.700 -0.001 0.000 2.437 536 S HA 0.553 5.023 4.470 -0.000 0.000 0.305 536 S C -0.102 174.505 174.600 0.012 0.000 1.109 536 S CA -0.565 57.639 58.200 0.006 0.000 1.099 536 S CB 1.492 64.694 63.200 0.004 0.000 1.004 536 S HN 0.787 nan 8.310 nan 0.000 0.475 537 L N 4.629 125.864 121.223 0.020 0.000 2.290 537 L HA 0.413 4.753 4.340 -0.000 0.000 0.284 537 L C 0.487 177.376 176.870 0.032 0.000 1.078 537 L CA 0.093 54.951 54.840 0.029 0.000 0.815 537 L CB 0.800 42.882 42.059 0.038 0.000 1.162 537 L HN 0.697 nan 8.230 nan 0.000 0.435 538 S N 3.523 119.244 115.700 0.035 0.000 2.580 538 S HA 0.182 4.652 4.470 -0.000 0.000 0.274 538 S C 1.401 176.029 174.600 0.048 0.000 1.329 538 S CA -0.424 57.798 58.200 0.036 0.000 1.036 538 S CB 1.242 64.463 63.200 0.035 0.000 0.919 538 S HN 0.520 nan 8.310 nan 0.000 0.515 539 V N 3.060 122.998 119.914 0.041 0.000 2.511 539 V HA -0.241 3.879 4.120 -0.000 0.000 0.257 539 V C 2.503 178.637 176.094 0.067 0.000 1.088 539 V CA 2.527 64.853 62.300 0.045 0.000 1.098 539 V CB -1.108 30.732 31.823 0.028 0.000 0.674 539 V HN 1.036 nan 8.190 nan 0.000 0.470 540 K N -0.278 120.166 120.400 0.074 0.000 2.426 540 K HA 0.190 4.510 4.320 -0.000 0.000 0.193 540 K C 1.344 178.030 176.600 0.144 0.000 1.028 540 K CA 0.842 57.191 56.287 0.103 0.000 1.047 540 K CB 0.294 32.840 32.500 0.077 0.000 0.821 540 K HN 0.524 nan 8.250 nan 0.000 0.513 541 G N 1.256 110.129 108.800 0.122 0.000 2.144 541 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.218 541 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.218 541 G C -0.643 174.302 174.900 0.076 0.000 0.988 541 G CA -0.036 45.145 45.100 0.135 0.000 0.659 541 G HN 0.407 nan 8.290 nan 0.000 0.522 542 E N 0.073 120.307 120.200 0.057 0.000 2.383 542 E HA 0.410 4.760 4.350 -0.000 0.000 0.264 542 E C 0.118 176.731 176.600 0.022 0.000 1.050 542 E CA -0.399 56.020 56.400 0.032 0.000 0.896 542 E CB 2.083 31.800 29.700 0.029 0.000 0.982 542 E HN 0.153 nan 8.360 nan 0.000 0.424 543 V N 4.020 123.939 119.914 0.009 0.000 2.348 543 V HA 0.166 4.285 4.120 -0.000 0.000 0.270 543 V C 0.348 176.442 176.094 0.000 0.000 1.037 543 V CA -0.431 61.870 62.300 0.002 0.000 0.872 543 V CB 0.165 31.984 31.823 -0.008 0.000 1.002 543 V HN 0.412 nan 8.190 nan 0.000 0.464 544 L N 7.970 129.194 121.223 0.002 0.000 2.395 544 L HA 0.445 4.785 4.340 -0.000 0.000 0.269 544 L C -1.839 175.028 176.870 -0.006 0.000 1.133 544 L CA -1.771 53.069 54.840 0.000 0.000 0.812 544 L CB 0.695 42.756 42.059 0.004 0.000 1.125 544 L HN 0.377 nan 8.230 nan 0.000 0.452 545 P HA 0.146 nan 4.420 nan 0.000 0.272 545 P C -0.947 176.346 177.300 -0.012 0.000 1.254 545 P CA -0.155 62.938 63.100 -0.011 0.000 0.795 545 P CB 0.944 32.638 31.700 -0.010 0.000 1.022 546 V N -4.466 115.438 119.914 -0.016 0.000 3.147 546 V HA 0.834 4.954 4.120 -0.000 0.000 0.306 546 V C 0.107 176.189 176.094 -0.020 0.000 1.209 546 V CA -0.779 61.510 62.300 -0.018 0.000 1.023 546 V CB 1.295 33.105 31.823 -0.022 0.000 1.059 546 V HN 0.750 nan 8.190 nan 0.000 0.435 547 G N 0.312 109.099 108.800 -0.020 0.000 2.588 547 G HA2 0.545 4.505 3.960 -0.000 0.000 0.278 547 G HA3 0.545 4.505 3.960 -0.000 0.000 0.278 547 G C 1.056 175.940 174.900 -0.026 0.000 1.307 547 G CA -0.094 44.994 45.100 -0.021 0.000 1.016 547 G HN 2.606 nan 8.290 nan 0.000 0.503 548 G N -2.193 106.592 108.800 -0.025 0.000 2.258 548 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.274 548 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.274 548 G C 1.063 175.943 174.900 -0.033 0.000 1.021 548 G CA 0.649 45.732 45.100 -0.028 0.000 0.798 548 G HN 0.923 nan 8.290 nan 0.000 0.507 549 V N -0.263 119.632 119.914 -0.031 0.000 2.427 549 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 549 V C 2.941 179.012 176.094 -0.038 0.000 1.051 549 V CA 2.913 65.192 62.300 -0.036 0.000 1.048 549 V CB -0.438 31.366 31.823 -0.031 0.000 0.666 549 V HN 0.565 nan 8.190 nan 0.000 0.456 550 T N -0.278 114.256 114.554 -0.033 0.000 2.737 550 T HA -0.220 4.130 4.350 -0.000 0.000 0.265 550 T C 1.888 176.559 174.700 -0.047 0.000 1.038 550 T CA 1.735 63.814 62.100 -0.035 0.000 1.144 550 T CB -0.176 68.677 68.868 -0.024 0.000 0.866 550 T HN 0.528 nan 8.240 nan 0.000 0.434 551 Q N 1.203 120.977 119.800 -0.044 0.000 2.079 551 Q HA 0.034 4.374 4.340 -0.000 0.000 0.200 551 Q C 2.238 178.202 176.000 -0.060 0.000 0.974 551 Q CA 1.160 56.934 55.803 -0.050 0.000 0.840 551 Q CB -0.225 28.491 28.738 -0.038 0.000 0.898 551 Q HN 0.438 nan 8.270 nan 0.000 0.430 552 K N 0.452 120.816 120.400 -0.059 0.000 2.032 552 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 552 K C 2.069 178.620 176.600 -0.082 0.000 1.048 552 K CA 1.455 57.699 56.287 -0.071 0.000 0.927 552 K CB -0.304 32.157 32.500 -0.065 0.000 0.712 552 K HN 0.175 nan 8.250 nan 0.000 0.441 553 I N 1.484 122.009 120.570 -0.074 0.000 2.226 553 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 553 I C 2.201 178.262 176.117 -0.093 0.000 1.100 553 I CA 1.268 62.522 61.300 -0.077 0.000 1.374 553 I CB -0.277 37.687 38.000 -0.059 0.000 1.057 553 I HN 0.230 nan 8.210 nan 0.000 0.413 554 E N 1.003 121.140 120.200 -0.104 0.000 2.070 554 E HA -0.290 4.060 4.350 -0.000 0.000 0.197 554 E C 2.325 178.852 176.600 -0.121 0.000 1.004 554 E CA 1.565 57.881 56.400 -0.139 0.000 0.805 554 E CB -0.271 29.347 29.700 -0.138 0.000 0.744 554 E HN 0.562 nan 8.360 nan 0.000 0.451 555 A N 1.283 124.042 122.820 -0.102 0.000 1.933 555 A HA -0.062 4.258 4.320 -0.000 0.000 0.218 555 A C 2.343 179.849 177.584 -0.130 0.000 1.175 555 A CA 1.628 53.604 52.037 -0.101 0.000 0.628 555 A CB -0.433 18.507 19.000 -0.100 0.000 0.814 555 A HN 0.296 nan 8.150 nan 0.000 0.444 556 A N -0.105 122.635 122.820 -0.133 0.000 1.872 556 A HA 0.029 4.349 4.320 -0.000 0.000 0.214 556 A C 2.072 179.594 177.584 -0.103 0.000 1.187 556 A CA 1.257 53.207 52.037 -0.144 0.000 0.614 556 A CB -0.571 18.357 19.000 -0.120 0.000 0.826 556 A HN 0.437 nan 8.150 nan 0.000 0.442 557 I N -0.275 120.241 120.570 -0.089 0.000 2.151 557 I HA -0.374 3.796 4.170 -0.000 0.000 0.243 557 I C 2.834 178.923 176.117 -0.045 0.000 1.080 557 I CA 1.778 63.040 61.300 -0.063 0.000 1.339 557 I CB -0.373 37.575 38.000 -0.087 0.000 1.039 557 I HN 0.439 nan 8.210 nan 0.000 0.409 558 Q N 0.164 119.928 119.800 -0.060 0.000 2.096 558 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 558 Q C 2.214 178.222 176.000 0.014 0.000 0.982 558 Q CA 1.755 57.543 55.803 -0.025 0.000 0.850 558 Q CB -0.268 28.453 28.738 -0.029 0.000 0.901 558 Q HN 0.618 nan 8.270 nan 0.000 0.422 559 A N -0.192 122.620 122.820 -0.013 0.000 2.239 559 A HA 0.152 4.472 4.320 -0.000 0.000 0.209 559 A C 1.404 179.054 177.584 0.110 0.000 1.171 559 A CA 0.917 52.991 52.037 0.062 0.000 0.768 559 A CB -0.552 18.261 19.000 -0.311 0.000 0.790 559 A HN 0.524 nan 8.150 nan 0.000 0.478 560 G N -1.244 107.584 108.800 0.047 0.000 2.147 560 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.244 560 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.244 560 G C 0.093 175.008 174.900 0.026 0.000 1.005 560 G CA 0.321 45.448 45.100 0.045 0.000 0.713 560 G HN 0.465 nan 8.290 nan 0.000 0.515 561 L N -0.500 120.718 121.223 -0.009 0.000 2.452 561 L HA 0.303 4.643 4.340 -0.000 0.000 0.267 561 L C 1.814 178.670 176.870 -0.024 0.000 1.188 561 L CA -0.466 54.357 54.840 -0.028 0.000 0.821 561 L CB 0.496 42.510 42.059 -0.075 0.000 1.102 561 L HN -0.035 nan 8.230 nan 0.000 0.470 562 K N 1.398 121.783 120.400 -0.025 0.000 2.202 562 K HA 0.145 4.465 4.320 -0.000 0.000 0.201 562 K C 0.149 176.734 176.600 -0.024 0.000 1.051 562 K CA 0.953 57.229 56.287 -0.018 0.000 0.977 562 K CB 0.279 32.772 32.500 -0.013 0.000 0.792 562 K HN 0.525 nan 8.250 nan 0.000 0.469 563 K N 0.295 120.674 120.400 -0.036 0.000 2.395 563 K HA 0.512 4.832 4.320 -0.000 0.000 0.245 563 K C -1.225 175.340 176.600 -0.059 0.000 1.017 563 K CA -0.828 55.434 56.287 -0.043 0.000 0.852 563 K CB 2.875 35.352 32.500 -0.037 0.000 1.311 563 K HN -0.185 nan 8.250 nan 0.000 0.452 564 V N 1.994 121.866 119.914 -0.069 0.000 2.752 564 V HA 0.412 4.532 4.120 -0.000 0.000 0.302 564 V C -1.496 174.544 176.094 -0.091 0.000 1.133 564 V CA -0.686 61.568 62.300 -0.076 0.000 0.919 564 V CB 1.403 33.183 31.823 -0.072 0.000 1.026 564 V HN 0.669 nan 8.190 nan 0.000 0.429 565 I N 7.820 128.333 120.570 -0.095 0.000 2.416 565 I HA 0.495 4.665 4.170 -0.000 0.000 0.288 565 I C 0.143 176.211 176.117 -0.082 0.000 1.051 565 I CA -0.107 61.127 61.300 -0.110 0.000 1.375 565 I CB 1.069 39.007 38.000 -0.104 0.000 1.407 565 I HN 0.702 nan 8.210 nan 0.000 0.516 566 I N 4.743 125.264 120.570 -0.081 0.000 2.969 566 I HA 0.652 4.822 4.170 -0.000 0.000 0.307 566 I C -2.891 173.195 176.117 -0.053 0.000 1.149 566 I CA -2.878 58.386 61.300 -0.060 0.000 1.008 566 I CB 2.234 40.202 38.000 -0.053 0.000 1.232 566 I HN 0.180 nan 8.210 nan 0.000 0.435 567 P HA 0.094 nan 4.420 nan 0.000 0.268 567 P C 0.193 177.475 177.300 -0.030 0.000 1.205 567 P CA -0.261 62.821 63.100 -0.031 0.000 0.771 567 P CB 0.785 32.471 31.700 -0.022 0.000 0.858 568 K N 2.783 123.167 120.400 -0.027 0.000 2.089 568 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 568 K C 0.751 177.340 176.600 -0.018 0.000 1.048 568 K CA 1.812 58.086 56.287 -0.023 0.000 0.926 568 K CB -0.249 32.242 32.500 -0.016 0.000 0.714 568 K HN 0.422 nan 8.250 nan 0.000 0.448 569 D N 0.165 120.557 120.400 -0.015 0.000 2.348 569 D HA -0.069 4.571 4.640 -0.000 0.000 0.216 569 D C 0.921 177.213 176.300 -0.014 0.000 0.970 569 D CA 0.768 54.761 54.000 -0.012 0.000 0.889 569 D CB -0.178 40.617 40.800 -0.009 0.000 0.912 569 D HN 0.369 nan 8.370 nan 0.000 0.524 570 N N 0.253 118.942 118.700 -0.018 0.000 2.467 570 N HA 0.010 4.750 4.740 -0.000 0.000 0.184 570 N C 1.745 177.242 175.510 -0.020 0.000 1.106 570 N CA -0.232 52.806 53.050 -0.020 0.000 0.892 570 N CB 0.427 38.900 38.487 -0.024 0.000 0.969 570 N HN 0.042 nan 8.380 nan 0.000 0.454 571 I N 2.252 122.809 120.570 -0.020 0.000 2.121 571 I HA -0.329 3.840 4.170 -0.000 0.000 0.243 571 I C 1.610 177.718 176.117 -0.015 0.000 1.047 571 I CA 1.684 62.973 61.300 -0.019 0.000 1.308 571 I CB -0.921 37.069 38.000 -0.017 0.000 1.015 571 I HN 0.423 nan 8.210 nan 0.000 0.410 572 D N -0.427 119.966 120.400 -0.012 0.000 2.378 572 D HA -0.131 4.509 4.640 -0.000 0.000 0.227 572 D C 0.962 177.256 176.300 -0.009 0.000 1.012 572 D CA 0.510 54.505 54.000 -0.009 0.000 0.905 572 D CB -0.409 40.387 40.800 -0.008 0.000 0.895 572 D HN 0.409 nan 8.370 nan 0.000 0.532 573 D N 0.200 120.593 120.400 -0.012 0.000 2.389 573 D HA 0.031 4.671 4.640 -0.000 0.000 0.206 573 D C 0.372 176.664 176.300 -0.013 0.000 1.055 573 D CA -0.016 53.977 54.000 -0.012 0.000 0.856 573 D CB 1.251 42.042 40.800 -0.015 0.000 0.957 573 D HN 0.074 nan 8.370 nan 0.000 0.509 574 V N 2.584 122.490 119.914 -0.013 0.000 2.364 574 V HA 0.043 4.162 4.120 -0.000 0.000 0.252 574 V C 0.630 176.721 176.094 -0.004 0.000 1.075 574 V CA 0.195 62.487 62.300 -0.012 0.000 1.033 574 V CB 0.093 31.907 31.823 -0.015 0.000 1.116 574 V HN 0.028 nan 8.190 nan 0.000 0.488 575 L N 7.043 128.265 121.223 -0.002 0.000 2.701 575 L HA 0.431 4.771 4.340 -0.000 0.000 0.237 575 L C -0.317 176.565 176.870 0.020 0.000 1.204 575 L CA 0.141 54.985 54.840 0.006 0.000 1.109 575 L CB 0.032 42.093 42.059 0.003 0.000 1.409 575 L HN 0.458 nan 8.230 nan 0.000 0.428 576 L N 0.392 121.633 121.223 0.031 0.000 2.282 576 L HA 0.355 4.695 4.340 -0.000 0.000 0.288 576 L C -0.012 176.906 176.870 0.079 0.000 1.033 576 L CA -0.766 54.116 54.840 0.070 0.000 0.807 576 L CB 1.256 43.358 42.059 0.071 0.000 1.209 576 L HN 0.301 nan 8.230 nan 0.000 0.423 577 D N 1.639 122.116 120.400 0.128 0.000 2.449 577 D HA 0.092 4.732 4.640 -0.000 0.000 0.236 577 D C 1.055 177.340 176.300 -0.024 0.000 1.149 577 D CA 0.511 54.534 54.000 0.038 0.000 0.878 577 D CB 1.130 41.932 40.800 0.003 0.000 1.198 577 D HN 0.658 nan 8.370 nan 0.000 0.446 578 A N 2.723 125.513 122.820 -0.050 0.000 1.927 578 A HA -0.314 4.006 4.320 -0.000 0.000 0.220 578 A C 1.927 179.460 177.584 -0.085 0.000 1.185 578 A CA 2.142 54.150 52.037 -0.050 0.000 0.639 578 A CB -0.800 18.174 19.000 -0.044 0.000 0.820 578 A HN 0.849 nan 8.150 nan 0.000 0.451 579 E N -1.331 118.758 120.200 -0.185 0.000 2.153 579 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 579 E C 1.607 178.099 176.600 -0.179 0.000 0.988 579 E CA 1.442 57.711 56.400 -0.218 0.000 0.811 579 E CB -0.500 29.016 29.700 -0.306 0.000 0.746 579 E HN 0.730 nan 8.360 nan 0.000 0.466 580 H N 1.242 120.307 119.070 -0.008 0.000 2.512 580 H HA 0.010 4.566 4.556 -0.000 0.000 0.279 580 H C 1.609 176.930 175.328 -0.012 0.000 0.999 580 H CA 1.433 57.476 56.048 -0.010 0.000 1.283 580 H CB 0.024 29.779 29.762 -0.011 0.000 1.421 580 H HN 0.617 nan 8.280 nan 0.000 0.554 581 E N 0.403 120.653 120.200 0.085 0.000 2.482 581 E HA -0.005 4.344 4.350 -0.000 0.000 0.196 581 E C 1.882 178.496 176.600 0.023 0.000 1.047 581 E CA 0.661 57.087 56.400 0.042 0.000 0.869 581 E CB -0.053 29.660 29.700 0.023 0.000 0.836 581 E HN 0.274 nan 8.360 nan 0.000 0.520 582 G N 1.147 109.958 108.800 0.019 0.000 2.777 582 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.211 582 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.211 582 G C 1.552 176.465 174.900 0.021 0.000 1.149 582 G CA -0.175 44.932 45.100 0.011 0.000 0.785 582 G HN -0.035 nan 8.290 nan 0.000 0.536 583 K N -0.527 119.898 120.400 0.041 0.000 2.334 583 K HA 0.347 4.667 4.320 -0.000 0.000 0.195 583 K C 0.024 176.640 176.600 0.027 0.000 1.045 583 K CA -0.016 56.298 56.287 0.046 0.000 1.004 583 K CB 0.824 33.376 32.500 0.086 0.000 0.837 583 K HN 0.345 nan 8.250 nan 0.000 0.510 584 I N 0.671 121.252 120.570 0.018 0.000 2.752 584 I HA 0.120 4.290 4.170 -0.000 0.000 0.295 584 I C -1.178 174.935 176.117 -0.006 0.000 1.219 584 I CA -0.739 60.560 61.300 -0.001 0.000 1.030 584 I CB 2.664 40.656 38.000 -0.014 0.000 1.259 584 I HN -0.102 nan 8.210 nan 0.000 0.423 585 E N 4.882 125.073 120.200 -0.014 0.000 2.338 585 E HA 0.397 4.747 4.350 -0.000 0.000 0.272 585 E C -1.484 175.092 176.600 -0.039 0.000 1.029 585 E CA -0.448 55.940 56.400 -0.021 0.000 0.872 585 E CB 1.396 31.085 29.700 -0.019 0.000 1.015 585 E HN 0.376 nan 8.360 nan 0.000 0.417 586 V N 6.611 126.499 119.914 -0.043 0.000 2.378 586 V HA 0.330 4.450 4.120 -0.000 0.000 0.288 586 V C -0.183 175.866 176.094 -0.076 0.000 1.016 586 V CA -0.511 61.755 62.300 -0.057 0.000 0.840 586 V CB 1.147 32.945 31.823 -0.041 0.000 0.994 586 V HN 0.586 nan 8.190 nan 0.000 0.431 587 I N 8.096 128.595 120.570 -0.118 0.000 2.405 587 I HA 0.379 4.549 4.170 -0.000 0.000 0.280 587 I C -2.441 173.571 176.117 -0.174 0.000 1.027 587 I CA -1.811 59.378 61.300 -0.185 0.000 1.161 587 I CB 2.405 40.211 38.000 -0.324 0.000 1.300 587 I HN 0.413 nan 8.210 nan 0.000 0.463 588 P HA 0.306 nan 4.420 nan 0.000 0.288 588 P C -0.743 176.507 177.300 -0.084 0.000 1.267 588 P CA -0.301 62.747 63.100 -0.087 0.000 0.815 588 P CB 1.902 33.570 31.700 -0.053 0.000 0.989 589 V N -0.455 119.419 119.914 -0.066 0.000 3.074 589 V HA 0.757 4.877 4.120 -0.000 0.000 0.314 589 V C 0.600 176.680 176.094 -0.024 0.000 1.117 589 V CA -0.531 61.745 62.300 -0.040 0.000 1.014 589 V CB 1.667 33.465 31.823 -0.041 0.000 1.057 589 V HN 0.575 nan 8.190 nan 0.000 0.438 590 S N 0.330 116.022 115.700 -0.013 0.000 2.787 590 S HA 0.496 4.966 4.470 -0.000 0.000 0.255 590 S C 0.384 174.980 174.600 -0.007 0.000 1.051 590 S CA -0.598 57.597 58.200 -0.009 0.000 1.124 590 S CB 0.098 63.295 63.200 -0.005 0.000 1.104 590 S HN 0.850 nan 8.310 nan 0.000 0.623 591 R N -0.400 120.091 120.500 -0.015 0.000 2.836 591 R HA 0.534 4.874 4.340 -0.000 0.000 0.269 591 R C 0.046 176.318 176.300 -0.047 0.000 1.010 591 R CA -0.850 55.238 56.100 -0.021 0.000 0.930 591 R CB 0.895 31.175 30.300 -0.032 0.000 1.218 591 R HN 0.054 nan 8.270 nan 0.000 0.473 592 I N 2.266 122.804 120.570 -0.055 0.000 2.493 592 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 592 I C 1.842 177.801 176.117 -0.264 0.000 1.160 592 I CA 1.443 62.686 61.300 -0.096 0.000 1.445 592 I CB -0.269 37.722 38.000 -0.015 0.000 1.086 592 I HN 0.642 nan 8.210 nan 0.000 0.433 593 N N 0.360 118.819 118.700 -0.402 0.000 2.244 593 N HA -0.234 4.506 4.740 -0.000 0.000 0.183 593 N C 1.604 176.933 175.510 -0.303 0.000 1.016 593 N CA 1.636 54.322 53.050 -0.607 0.000 0.866 593 N CB -0.726 37.396 38.487 -0.607 0.000 0.980 593 N HN 0.485 nan 8.380 nan 0.000 0.430 594 E N 0.410 120.523 120.200 -0.144 0.000 2.107 594 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 594 E C 2.047 178.727 176.600 0.133 0.000 0.982 594 E CA 0.821 57.214 56.400 -0.012 0.000 0.809 594 E CB 0.053 29.784 29.700 0.053 0.000 0.756 594 E HN 0.100 nan 8.360 nan 0.000 0.459 595 V N 1.748 121.685 119.914 0.038 0.000 2.231 595 V HA -0.333 3.787 4.120 -0.000 0.000 0.250 595 V C 2.348 178.454 176.094 0.018 0.000 1.058 595 V CA 1.863 64.184 62.300 0.036 0.000 1.022 595 V CB -0.653 31.161 31.823 -0.016 0.000 0.640 595 V HN 0.299 nan 8.190 nan 0.000 0.445 596 L N -0.160 121.016 121.223 -0.079 0.000 2.043 596 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 596 L C 2.586 179.409 176.870 -0.078 0.000 1.075 596 L CA 2.060 56.845 54.840 -0.091 0.000 0.752 596 L CB -0.929 41.014 42.059 -0.193 0.000 0.891 596 L HN 0.451 nan 8.230 nan 0.000 0.432 597 E N -0.676 119.445 120.200 -0.132 0.000 2.110 597 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 597 E C 2.015 178.485 176.600 -0.216 0.000 0.988 597 E CA 1.456 57.739 56.400 -0.194 0.000 0.804 597 E CB -0.310 29.217 29.700 -0.288 0.000 0.745 597 E HN 0.605 nan 8.360 nan 0.000 0.458 598 H N -0.446 118.606 119.070 -0.030 0.000 2.389 598 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 598 H C 2.182 177.518 175.328 0.014 0.000 1.081 598 H CA 1.592 57.633 56.048 -0.010 0.000 1.345 598 H CB 0.248 29.996 29.762 -0.023 0.000 1.393 598 H HN 0.196 nan 8.280 nan 0.000 0.520 599 V N -2.147 117.836 119.914 0.115 0.000 3.523 599 V HA 0.206 4.326 4.120 -0.000 0.000 0.255 599 V C 0.731 176.908 176.094 0.137 0.000 1.226 599 V CA -0.090 62.268 62.300 0.096 0.000 1.092 599 V CB -0.176 31.679 31.823 0.053 0.000 0.817 599 V HN 0.057 nan 8.190 nan 0.000 0.458 600 L N 2.188 123.474 121.223 0.106 0.000 2.456 600 L HA 0.274 4.614 4.340 -0.000 0.000 0.272 600 L C 0.692 177.645 176.870 0.139 0.000 1.189 600 L CA 0.322 55.231 54.840 0.116 0.000 0.846 600 L CB 0.523 42.613 42.059 0.052 0.000 1.111 600 L HN 0.398 nan 8.230 nan 0.000 0.475 601 E N 1.642 121.898 120.200 0.094 0.000 2.398 601 E HA -0.007 4.343 4.350 -0.000 0.000 0.263 601 E C -0.830 175.698 176.600 -0.120 0.000 1.046 601 E CA -0.801 55.512 56.400 -0.145 0.000 0.908 601 E CB 0.755 30.232 29.700 -0.370 0.000 0.963 601 E HN 0.399 nan 8.360 nan 0.000 0.431 602 D N 1.593 121.907 120.400 -0.143 0.000 2.424 602 D HA 0.410 5.050 4.640 -0.000 0.000 0.244 602 D C 0.116 176.363 176.300 -0.088 0.000 1.134 602 D CA 0.831 54.780 54.000 -0.085 0.000 0.881 602 D CB 1.345 42.106 40.800 -0.065 0.000 1.191 602 D HN 0.619 nan 8.370 nan 0.000 0.445 603 G N 0.896 109.664 108.800 -0.054 0.000 2.324 603 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.293 603 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.293 603 G C 0.503 175.388 174.900 -0.026 0.000 1.297 603 G CA -0.622 44.452 45.100 -0.045 0.000 0.853 603 G HN 0.265 nan 8.290 nan 0.000 0.535 604 K N 0.053 120.440 120.400 -0.021 0.000 2.034 604 K HA -0.135 4.185 4.320 -0.000 0.000 0.214 604 K C 2.424 179.023 176.600 -0.002 0.000 1.051 604 K CA 2.018 58.298 56.287 -0.011 0.000 0.931 604 K CB -0.385 32.109 32.500 -0.011 0.000 0.715 604 K HN 0.505 nan 8.250 nan 0.000 0.446 605 K N 0.512 120.910 120.400 -0.003 0.000 2.057 605 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 605 K C 2.283 178.895 176.600 0.019 0.000 1.049 605 K CA 1.178 57.471 56.287 0.009 0.000 0.931 605 K CB -0.154 32.352 32.500 0.009 0.000 0.714 605 K HN 0.158 nan 8.250 nan 0.000 0.440 606 K N 1.124 121.529 120.400 0.009 0.000 2.057 606 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 606 K C 1.706 178.318 176.600 0.021 0.000 1.049 606 K CA 1.452 57.748 56.287 0.016 0.000 0.931 606 K CB 0.015 32.513 32.500 -0.002 0.000 0.714 606 K HN 0.042 nan 8.250 nan 0.000 0.440 607 N N 1.097 119.802 118.700 0.008 0.000 2.069 607 N HA -0.201 4.539 4.740 -0.000 0.000 0.191 607 N C 1.839 177.364 175.510 0.025 0.000 1.031 607 N CA 1.425 54.481 53.050 0.010 0.000 0.852 607 N CB -0.415 38.072 38.487 0.000 0.000 1.018 607 N HN 0.241 nan 8.380 nan 0.000 0.423 608 R N 1.080 121.596 120.500 0.026 0.000 2.115 608 R HA 0.025 4.365 4.340 -0.000 0.000 0.230 608 R C 1.898 178.232 176.300 0.056 0.000 1.111 608 R CA 0.855 56.974 56.100 0.031 0.000 0.976 608 R CB -0.920 29.392 30.300 0.020 0.000 0.870 608 R HN 0.243 nan 8.270 nan 0.000 0.445 609 L N -0.424 120.847 121.223 0.081 0.000 2.093 609 L HA 0.028 4.367 4.340 -0.000 0.000 0.208 609 L C 1.722 178.739 176.870 0.246 0.000 1.085 609 L CA 1.582 56.511 54.840 0.148 0.000 0.755 609 L CB -0.305 41.855 42.059 0.169 0.000 0.904 609 L HN 0.191 nan 8.230 nan 0.000 0.435 610 M N -1.183 118.514 119.600 0.162 0.000 2.296 610 M HA -0.102 4.378 4.480 -0.000 0.000 0.265 610 M C 2.389 178.779 176.300 0.150 0.000 1.064 610 M CA 1.147 56.537 55.300 0.150 0.000 1.109 610 M CB -1.488 31.132 32.600 0.034 0.000 1.396 610 M HN 0.225 nan 8.290 nan 0.000 0.430 611 S N 0.442 116.201 115.700 0.098 0.000 2.356 611 S HA -0.105 4.365 4.470 -0.000 0.000 0.223 611 S C 1.787 176.420 174.600 0.054 0.000 1.032 611 S CA 1.092 59.329 58.200 0.061 0.000 1.005 611 S CB -0.147 63.075 63.200 0.036 0.000 0.867 611 S HN 0.465 nan 8.310 nan 0.000 0.449 612 K N -0.282 120.144 120.400 0.043 0.000 2.442 612 K HA -0.078 4.242 4.320 -0.000 0.000 0.200 612 K C 0.773 177.287 176.600 -0.144 0.000 1.045 612 K CA 0.996 57.258 56.287 -0.043 0.000 0.937 612 K CB -0.163 32.288 32.500 -0.083 0.000 0.757 612 K HN 0.315 nan 8.250 nan 0.000 0.474 613 F N 0.780 120.690 119.950 -0.066 0.000 2.678 613 F HA 0.113 4.640 4.527 -0.000 0.000 0.305 613 F C 0.319 175.956 175.800 -0.272 0.000 1.090 613 F CA -0.162 57.710 58.000 -0.213 0.000 1.272 613 F CB 0.409 39.316 39.000 -0.156 0.000 1.060 613 F HN -0.270 nan 8.300 nan 0.000 0.576 614 K N 1.668 122.076 120.400 0.013 0.000 3.477 614 K HA -0.071 4.249 4.320 -0.000 0.000 0.279 614 K C -0.150 176.406 176.600 -0.074 0.000 0.686 614 K CA 0.644 56.914 56.287 -0.027 0.000 0.960 614 K CB -0.614 31.886 32.500 -0.000 0.000 1.008 614 K HN 0.406 nan 8.250 nan 0.000 0.368 615 E N 0.000 120.069 120.200 -0.218 0.000 2.725 615 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 615 E CA 0.000 56.306 56.400 -0.157 0.000 0.976 615 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 615 E HN 0.000 nan 8.360 nan 0.000 0.440