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 3fof_1_D DATA FIRST_RESID 417 DATA SEQUENCE TPAQSXNPAK NELYLVEGDS AGGSAKQGRD RKFXXILPLR XXVINTAKAK DATA SEQUENCE MADILKNEEI NTMIYTIGAG VGXXXXXXXX XXXKIIIMTD ADTDGAHIQT DATA SEQUENCE LLLTFFYRYM RPLVEAGHVY IALPPLYKMS KGKGKKEEVA YAWTDGELEE DATA SEQUENCE LXXXXXKGAT LQRYKGLGEM NADQLWETTM NPETRTLIRV TIEDLARAER DATA SEQUENCE RVNVLMGDKV EPRRKWIEDN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 417 T C 0.000 174.702 174.700 0.003 0.000 1.109 417 T CA 0.000 62.101 62.100 0.002 0.000 1.349 417 T CB 0.000 68.869 68.868 0.001 0.000 0.612 418 P HA 0.751 nan 4.420 nan 0.000 0.297 418 P C -0.468 176.835 177.300 0.004 0.000 1.303 418 P CA -0.018 63.084 63.100 0.004 0.000 0.753 418 P CB 0.452 32.154 31.700 0.004 0.000 1.281 419 A N -2.836 119.987 122.820 0.005 0.000 2.573 419 A HA 0.575 4.895 4.320 0.000 0.000 0.269 419 A C 0.417 178.004 177.584 0.005 0.000 0.901 419 A CA 0.864 52.903 52.037 0.005 0.000 1.066 419 A CB -0.802 18.201 19.000 0.005 0.000 1.221 419 A HN 0.798 nan 8.150 nan 0.000 0.483 420 Q N -1.399 118.404 119.800 0.005 0.000 0.539 420 Q HA 0.370 4.710 4.340 0.000 0.000 0.301 420 Q C 0.525 176.529 176.000 0.006 0.000 1.082 420 Q CA 1.669 57.475 55.803 0.005 0.000 0.356 420 Q CB -2.110 26.630 28.738 0.004 0.000 5.437 420 Q HN 2.772 nan 8.270 nan 0.000 0.331 424 P HA 0.347 nan 4.420 nan 0.000 0.246 424 P C 1.222 178.537 177.300 0.026 0.000 1.675 424 P CA 0.521 63.632 63.100 0.018 0.000 0.908 424 P CB 0.145 31.849 31.700 0.007 0.000 1.890 425 A N 0.901 123.736 122.820 0.026 0.000 1.969 425 A HA 0.063 4.384 4.320 0.000 0.000 0.218 425 A C 1.862 179.472 177.584 0.044 0.000 1.169 425 A CA 1.817 53.871 52.037 0.028 0.000 0.635 425 A CB -0.431 18.581 19.000 0.021 0.000 0.810 425 A HN 0.322 nan 8.150 nan 0.000 0.445 426 K N -2.184 118.249 120.400 0.054 0.000 2.665 426 K HA 0.529 4.849 4.320 0.000 0.000 0.194 426 K C 0.717 177.386 176.600 0.115 0.000 1.135 426 K CA 1.437 57.769 56.287 0.075 0.000 1.089 426 K CB -1.729 30.793 32.500 0.036 0.000 0.817 426 K HN 1.757 nan 8.250 nan 0.000 0.506 427 N N -0.636 118.135 118.700 0.119 0.000 3.667 427 N HA 0.056 4.796 4.740 0.000 0.000 0.216 427 N C 1.308 176.865 175.510 0.079 0.000 0.363 427 N CA 3.121 56.249 53.050 0.130 0.000 2.308 427 N CB -2.053 36.611 38.487 0.295 0.000 1.474 427 N HN 2.422 nan 8.380 nan 0.000 0.359 428 E N -2.231 118.012 120.200 0.072 0.000 6.822 428 E HA 0.590 4.940 4.350 0.000 0.000 0.220 428 E C 0.486 177.108 176.600 0.035 0.000 1.203 428 E CA 1.444 57.867 56.400 0.038 0.000 1.484 428 E CB -2.700 27.016 29.700 0.027 0.000 0.945 428 E HN 2.721 nan 8.360 nan 0.000 0.289 429 L N -0.741 120.501 121.223 0.032 0.000 2.727 429 L HA 0.851 5.191 4.340 0.000 0.000 0.255 429 L C 0.118 177.002 176.870 0.023 0.000 0.983 429 L CA 0.138 54.995 54.840 0.028 0.000 0.945 429 L CB -0.080 42.000 42.059 0.035 0.000 1.242 429 L HN 2.187 nan 8.230 nan 0.000 0.449 430 Y N 1.032 121.342 120.300 0.016 0.000 2.327 430 Y HA 0.875 5.425 4.550 0.000 0.000 0.336 430 Y C 0.389 176.297 175.900 0.013 0.000 1.035 430 Y CA -0.725 57.383 58.100 0.012 0.000 1.165 430 Y CB 1.139 39.604 38.460 0.008 0.000 1.181 430 Y HN 2.370 nan 8.280 nan 0.000 0.494 431 L N 3.658 124.889 121.223 0.014 0.000 2.283 431 L HA 0.886 5.226 4.340 0.000 0.000 0.281 431 L C 0.135 177.012 176.870 0.011 0.000 1.033 431 L CA -0.866 53.983 54.840 0.014 0.000 0.848 431 L CB -0.090 41.980 42.059 0.019 0.000 1.226 431 L HN 1.755 nan 8.230 nan 0.000 0.429 432 V N 1.533 121.452 119.914 0.010 0.000 3.234 432 V HA 0.916 5.036 4.120 0.000 0.000 0.317 432 V C 0.520 176.619 176.094 0.008 0.000 1.081 432 V CA -0.278 62.026 62.300 0.008 0.000 1.037 432 V CB 1.250 33.077 31.823 0.006 0.000 1.148 432 V HN 1.296 nan 8.190 nan 0.000 0.453 433 E N 1.796 122.000 120.200 0.007 0.000 2.073 433 E HA 0.643 4.993 4.350 0.000 0.000 0.269 433 E C 0.444 177.047 176.600 0.005 0.000 0.917 433 E CA 0.011 56.415 56.400 0.006 0.000 0.757 433 E CB 0.541 30.245 29.700 0.006 0.000 1.111 433 E HN 2.756 nan 8.360 nan 0.000 0.410 434 G N 0.625 109.428 108.800 0.005 0.000 2.757 434 G HA2 0.136 4.096 3.960 0.000 0.000 0.686 434 G HA3 0.136 4.096 3.960 0.000 0.000 0.686 434 G C 0.666 175.569 174.900 0.004 0.000 1.452 434 G CA 0.515 45.617 45.100 0.004 0.000 0.922 434 G HN 1.319 nan 8.290 nan 0.000 0.588 435 D N -0.027 120.375 120.400 0.003 0.000 2.350 435 D HA 0.338 4.978 4.640 0.000 0.000 0.216 435 D C 2.745 179.046 176.300 0.003 0.000 0.968 435 D CA 2.637 56.639 54.000 0.003 0.000 0.894 435 D CB -0.338 40.463 40.800 0.002 0.000 0.909 435 D HN 1.644 nan 8.370 nan 0.000 0.520 436 S N 0.033 115.735 115.700 0.003 0.000 2.357 436 S HA 0.313 4.783 4.470 0.000 0.000 0.221 436 S C 2.508 177.110 174.600 0.002 0.000 1.031 436 S CA 1.921 60.122 58.200 0.002 0.000 0.982 436 S CB -0.384 62.817 63.200 0.002 0.000 0.853 436 S HN 0.827 nan 8.310 nan 0.000 0.458 437 A N 1.089 123.910 122.820 0.003 0.000 1.841 437 A HA 0.297 4.617 4.320 0.000 0.000 0.214 437 A C 2.512 180.098 177.584 0.003 0.000 1.195 437 A CA 1.756 53.795 52.037 0.003 0.000 0.611 437 A CB -1.411 17.591 19.000 0.004 0.000 0.835 437 A HN 0.766 nan 8.150 nan 0.000 0.443 438 G N -1.093 107.709 108.800 0.004 0.000 2.535 438 G HA2 0.109 4.069 3.960 0.000 0.000 0.218 438 G HA3 0.109 4.069 3.960 0.000 0.000 0.218 438 G C 1.236 176.138 174.900 0.003 0.000 1.122 438 G CA 1.259 46.361 45.100 0.004 0.000 0.769 438 G HN 0.722 nan 8.290 nan 0.000 0.549 439 G N 0.313 109.115 108.800 0.003 0.000 2.441 439 G HA2 0.201 4.161 3.960 0.000 0.000 0.212 439 G HA3 0.201 4.161 3.960 0.000 0.000 0.212 439 G C 2.083 176.985 174.900 0.002 0.000 1.164 439 G CA 1.355 46.456 45.100 0.002 0.000 0.811 439 G HN 0.547 nan 8.290 nan 0.000 0.535 440 S N 1.101 116.802 115.700 0.002 0.000 2.402 440 S HA 0.341 4.811 4.470 0.000 0.000 0.229 440 S C 2.388 176.989 174.600 0.002 0.000 1.021 440 S CA 1.787 59.988 58.200 0.002 0.000 0.974 440 S CB -0.270 62.931 63.200 0.002 0.000 0.800 440 S HN 0.576 nan 8.310 nan 0.000 0.484 441 A N 1.004 123.826 122.820 0.002 0.000 1.874 441 A HA 0.293 4.613 4.320 0.000 0.000 0.214 441 A C 2.454 180.040 177.584 0.003 0.000 1.189 441 A CA 2.093 54.132 52.037 0.003 0.000 0.615 441 A CB -1.060 17.942 19.000 0.003 0.000 0.830 441 A HN 0.659 nan 8.150 nan 0.000 0.443 442 K N -1.211 119.191 120.400 0.003 0.000 2.281 442 K HA -0.041 4.279 4.320 0.000 0.000 0.203 442 K C 2.237 178.838 176.600 0.003 0.000 1.046 442 K CA 2.254 58.543 56.287 0.003 0.000 0.938 442 K CB -1.534 30.968 32.500 0.003 0.000 0.737 442 K HN 0.837 nan 8.250 nan 0.000 0.458 443 Q N -0.467 119.334 119.800 0.002 0.000 2.123 443 Q HA 0.194 4.534 4.340 0.000 0.000 0.196 443 Q C 2.448 178.449 176.000 0.002 0.000 0.958 443 Q CA 1.116 56.920 55.803 0.002 0.000 0.841 443 Q CB -0.726 28.014 28.738 0.002 0.000 0.915 443 Q HN 0.759 nan 8.270 nan 0.000 0.455 444 G N 0.017 108.818 108.800 0.002 0.000 3.279 444 G HA2 0.306 4.266 3.960 0.000 0.000 0.230 444 G HA3 0.306 4.266 3.960 0.000 0.000 0.230 444 G C 1.072 175.973 174.900 0.002 0.000 1.230 444 G CA 0.465 45.566 45.100 0.001 0.000 0.891 444 G HN 0.782 nan 8.290 nan 0.000 0.518 445 R N -0.057 120.445 120.500 0.002 0.000 3.345 445 R HA 0.208 4.548 4.340 0.000 0.000 0.211 445 R C 1.344 177.645 176.300 0.002 0.000 1.921 445 R CA 1.310 57.411 56.100 0.002 0.000 1.609 445 R CB -2.043 28.259 30.300 0.003 0.000 1.039 445 R HN 0.576 nan 8.270 nan 0.000 0.537 446 D N -0.831 119.570 120.400 0.001 0.000 2.417 446 D HA 0.096 4.736 4.640 0.000 0.000 0.225 446 D C 1.288 177.589 176.300 0.001 0.000 0.983 446 D CA 1.398 55.398 54.000 0.001 0.000 0.949 446 D CB -0.383 40.418 40.800 0.000 0.000 0.879 446 D HN 1.049 nan 8.370 nan 0.000 0.520 447 R N -1.688 118.813 120.500 0.001 0.000 2.488 447 R HA 0.606 4.946 4.340 0.000 0.000 0.215 447 R C 0.130 176.431 176.300 0.003 0.000 1.293 447 R CA 0.377 56.478 56.100 0.001 0.000 1.343 447 R CB -1.183 29.117 30.300 -0.000 0.000 1.425 447 R HN 0.923 nan 8.270 nan 0.000 0.788 448 K N 0.218 120.620 120.400 0.004 0.000 2.357 448 K HA 0.808 5.128 4.320 0.000 0.000 0.251 448 K C 0.257 176.862 176.600 0.007 0.000 1.069 448 K CA 0.025 56.316 56.287 0.006 0.000 0.994 448 K CB -0.367 32.137 32.500 0.006 0.000 1.411 448 K HN 1.422 nan 8.250 nan 0.000 0.450 453 L N 3.436 124.664 121.223 0.009 0.000 2.528 453 L HA 1.003 5.343 4.340 0.000 0.000 0.267 453 L C -2.980 173.895 176.870 0.008 0.000 0.961 453 L CA -1.951 52.893 54.840 0.008 0.000 0.866 453 L CB 1.265 43.329 42.059 0.008 0.000 1.248 453 L HN 0.768 nan 8.230 nan 0.000 0.404 454 P HA 0.368 nan 4.420 nan 0.000 0.256 454 P C 0.142 177.446 177.300 0.007 0.000 1.173 454 P CA 0.765 63.868 63.100 0.006 0.000 0.768 454 P CB 0.356 32.059 31.700 0.005 0.000 0.758 455 L N 2.743 123.971 121.223 0.008 0.000 2.275 455 L HA 0.784 5.124 4.340 0.000 0.000 0.288 455 L C 0.870 177.744 176.870 0.007 0.000 1.046 455 L CA -0.662 54.183 54.840 0.008 0.000 0.805 455 L CB -0.145 41.921 42.059 0.011 0.000 1.193 455 L HN 0.543 nan 8.230 nan 0.000 0.426 460 I N 1.057 121.642 120.570 0.024 0.000 2.638 460 I HA 0.660 4.830 4.170 0.000 0.000 0.286 460 I C 0.985 177.128 176.117 0.044 0.000 1.088 460 I CA 0.115 61.432 61.300 0.028 0.000 1.397 460 I CB 0.476 38.490 38.000 0.022 0.000 1.414 460 I HN 1.956 nan 8.210 nan 0.000 0.566 461 N N 3.277 122.003 118.700 0.043 0.000 2.623 461 N HA 0.354 5.094 4.740 0.000 0.000 0.263 461 N C 1.315 176.870 175.510 0.075 0.000 1.218 461 N CA 1.234 54.314 53.050 0.050 0.000 0.949 461 N CB -0.856 37.651 38.487 0.034 0.000 1.270 461 N HN 1.956 nan 8.380 nan 0.000 0.507 462 T N -3.218 111.402 114.554 0.111 0.000 12.844 462 T HA -0.456 3.894 4.350 0.000 0.000 0.417 462 T C 1.897 176.689 174.700 0.153 0.000 1.443 462 T CA 2.650 64.866 62.100 0.193 0.000 2.363 462 T CB -1.516 67.497 68.868 0.240 0.000 2.817 462 T HN 1.633 nan 8.240 nan 0.000 0.709 463 A N 2.686 125.568 122.820 0.103 0.000 2.253 463 A HA 0.478 4.798 4.320 0.000 0.000 0.203 463 A C 2.234 179.850 177.584 0.052 0.000 1.272 463 A CA 2.227 54.304 52.037 0.066 0.000 0.847 463 A CB -1.270 17.753 19.000 0.038 0.000 0.772 463 A HN 1.472 nan 8.150 nan 0.000 0.494 464 K N -1.506 118.929 120.400 0.058 0.000 2.360 464 K HA 0.721 5.041 4.320 0.000 0.000 0.196 464 K C 0.753 177.376 176.600 0.038 0.000 1.049 464 K CA 1.242 57.553 56.287 0.040 0.000 1.049 464 K CB -0.215 32.306 32.500 0.036 0.000 0.881 464 K HN 1.138 nan 8.250 nan 0.000 0.542 465 A N -0.832 122.017 122.820 0.049 0.000 4.431 465 A HA 0.775 5.095 4.320 0.000 0.000 0.247 465 A C -0.573 177.040 177.584 0.049 0.000 0.974 465 A CA 0.252 52.313 52.037 0.040 0.000 0.633 465 A CB -0.241 18.778 19.000 0.032 0.000 1.698 465 A HN 0.725 nan 8.150 nan 0.000 0.843 466 K N -2.069 118.354 120.400 0.039 0.000 2.208 466 K HA 0.728 5.048 4.320 0.000 0.000 0.247 466 K C 1.044 177.665 176.600 0.036 0.000 0.953 466 K CA 0.285 56.596 56.287 0.040 0.000 0.837 466 K CB 0.258 32.773 32.500 0.024 0.000 1.131 466 K HN 2.137 nan 8.250 nan 0.000 0.431 467 M N 0.983 120.610 119.600 0.045 0.000 2.073 467 M HA 0.056 4.536 4.480 0.000 0.000 0.258 467 M C 2.612 178.897 176.300 -0.025 0.000 1.070 467 M CA 3.302 58.611 55.300 0.015 0.000 1.103 467 M CB -1.971 30.652 32.600 0.039 0.000 1.321 467 M HN 1.593 nan 8.290 nan 0.000 0.405 468 A N 0.895 123.710 122.820 -0.009 0.000 1.903 468 A HA -0.131 4.189 4.320 0.000 0.000 0.219 468 A C 2.176 179.749 177.584 -0.019 0.000 1.191 468 A CA 3.687 55.715 52.037 -0.015 0.000 0.638 468 A CB -2.136 16.861 19.000 -0.005 0.000 0.823 468 A HN 1.031 nan 8.150 nan 0.000 0.451 469 D N -0.808 119.586 120.400 -0.009 0.000 2.269 469 D HA -0.125 4.515 4.640 0.000 0.000 0.191 469 D C 2.202 178.487 176.300 -0.024 0.000 1.007 469 D CA 3.970 57.965 54.000 -0.008 0.000 0.855 469 D CB -1.323 39.481 40.800 0.006 0.000 0.979 469 D HN 1.219 nan 8.370 nan 0.000 0.452 470 I N 0.258 120.803 120.570 -0.042 0.000 2.454 470 I HA 0.326 4.496 4.170 0.000 0.000 0.254 470 I C 3.268 179.333 176.117 -0.087 0.000 1.156 470 I CA 2.726 63.980 61.300 -0.076 0.000 1.433 470 I CB -1.693 36.215 38.000 -0.153 0.000 1.082 470 I HN 0.909 nan 8.210 nan 0.000 0.432 471 L N -0.002 121.173 121.223 -0.081 0.000 2.376 471 L HA 0.290 4.630 4.340 0.000 0.000 0.219 471 L C 2.745 179.588 176.870 -0.045 0.000 1.133 471 L CA 2.248 57.047 54.840 -0.070 0.000 0.816 471 L CB -2.301 39.722 42.059 -0.061 0.000 0.933 471 L HN 0.792 nan 8.230 nan 0.000 0.449 472 K N 0.053 120.432 120.400 -0.035 0.000 2.400 472 K HA 0.331 4.651 4.320 0.000 0.000 0.194 472 K C 0.946 177.534 176.600 -0.021 0.000 1.033 472 K CA 0.756 57.029 56.287 -0.023 0.000 1.021 472 K CB -1.676 30.814 32.500 -0.016 0.000 0.808 472 K HN 1.052 nan 8.250 nan 0.000 0.505 473 N N 2.011 120.695 118.700 -0.025 0.000 2.426 473 N HA 0.233 4.973 4.740 0.000 0.000 0.257 473 N C 0.586 176.085 175.510 -0.019 0.000 1.002 473 N CA -0.391 52.648 53.050 -0.019 0.000 0.942 473 N CB 0.466 38.943 38.487 -0.017 0.000 1.112 473 N HN 0.316 nan 8.380 nan 0.000 0.499 474 E N 0.273 120.465 120.200 -0.013 0.000 2.333 474 E HA -0.149 4.201 4.350 0.000 0.000 0.198 474 E C 0.708 177.301 176.600 -0.010 0.000 1.007 474 E CA 0.769 57.162 56.400 -0.012 0.000 0.845 474 E CB 0.272 29.967 29.700 -0.008 0.000 0.766 474 E HN 0.733 nan 8.360 nan 0.000 0.507 475 E N 0.212 120.407 120.200 -0.008 0.000 2.076 475 E HA -0.084 4.266 4.350 0.000 0.000 0.190 475 E C 2.411 179.007 176.600 -0.007 0.000 0.979 475 E CA 0.994 57.392 56.400 -0.004 0.000 0.807 475 E CB -0.580 29.121 29.700 0.002 0.000 0.761 475 E HN 0.382 nan 8.360 nan 0.000 0.454 476 I N 1.764 122.323 120.570 -0.017 0.000 2.226 476 I HA -0.298 3.872 4.170 0.000 0.000 0.245 476 I C 2.332 178.427 176.117 -0.037 0.000 1.100 476 I CA 2.595 63.875 61.300 -0.033 0.000 1.374 476 I CB -2.234 35.726 38.000 -0.067 0.000 1.057 476 I HN 0.325 nan 8.210 nan 0.000 0.413 477 N N 0.694 119.373 118.700 -0.034 0.000 2.022 477 N HA -0.188 4.552 4.740 0.000 0.000 0.195 477 N C 2.393 177.891 175.510 -0.020 0.000 1.063 477 N CA 3.737 56.768 53.050 -0.031 0.000 0.851 477 N CB -1.731 36.740 38.487 -0.026 0.000 1.050 477 N HN 0.950 nan 8.380 nan 0.000 0.425 478 T N -0.970 113.577 114.554 -0.013 0.000 2.760 478 T HA 0.019 4.369 4.350 0.000 0.000 0.269 478 T C 2.505 177.202 174.700 -0.004 0.000 1.047 478 T CA 4.124 66.219 62.100 -0.007 0.000 1.139 478 T CB -1.030 67.836 68.868 -0.004 0.000 0.855 478 T HN 0.857 nan 8.240 nan 0.000 0.471 479 M N 1.137 120.735 119.600 -0.004 0.000 2.059 479 M HA 0.338 4.818 4.480 0.000 0.000 0.259 479 M C 2.916 179.217 176.300 0.001 0.000 1.072 479 M CA 2.666 57.968 55.300 0.002 0.000 1.117 479 M CB -1.929 30.676 32.600 0.007 0.000 1.320 479 M HN 0.901 nan 8.290 nan 0.000 0.408 480 I N -0.722 119.844 120.570 -0.008 0.000 2.614 480 I HA 0.193 4.363 4.170 0.000 0.000 0.258 480 I C 2.615 178.727 176.117 -0.009 0.000 1.189 480 I CA 2.547 63.841 61.300 -0.009 0.000 1.462 480 I CB -2.764 35.222 38.000 -0.023 0.000 1.092 480 I HN 0.928 nan 8.210 nan 0.000 0.442 481 Y N 0.611 120.905 120.300 -0.009 0.000 2.044 481 Y HA 0.126 4.676 4.550 0.000 0.000 0.264 481 Y C 2.179 178.077 175.900 -0.003 0.000 1.111 481 Y CA 1.789 59.885 58.100 -0.007 0.000 1.088 481 Y CB -1.492 36.964 38.460 -0.007 0.000 0.981 481 Y HN 0.824 nan 8.280 nan 0.000 0.478 482 T N 1.299 115.853 114.554 -0.000 0.000 2.750 482 T HA 0.378 4.728 4.350 0.000 0.000 0.277 482 T C 0.148 174.851 174.700 0.005 0.000 0.996 482 T CA 0.793 62.895 62.100 0.003 0.000 1.195 482 T CB -1.617 67.255 68.868 0.006 0.000 0.963 482 T HN 1.230 nan 8.240 nan 0.000 0.516 483 I N 1.836 122.409 120.570 0.004 0.000 8.263 483 I HA -0.222 3.948 4.170 0.000 0.000 0.126 483 I C 1.436 177.553 176.117 -0.001 0.000 1.853 483 I CA 0.093 61.395 61.300 0.003 0.000 2.038 483 I CB -1.401 36.605 38.000 0.009 0.000 3.798 483 I HN 0.843 nan 8.210 nan 0.000 0.169 484 G N 4.495 113.292 108.800 -0.005 0.000 2.770 484 G HA2 0.144 4.104 3.960 0.000 0.000 0.212 484 G HA3 0.144 4.104 3.960 0.000 0.000 0.212 484 G C 1.226 176.122 174.900 -0.006 0.000 1.357 484 G CA 2.329 47.425 45.100 -0.007 0.000 0.837 484 G HN 2.029 nan 8.290 nan 0.000 0.610 485 A N -1.637 121.178 122.820 -0.009 0.000 5.023 485 A HA 0.192 4.512 4.320 0.000 0.000 0.346 485 A C 2.435 180.017 177.584 -0.003 0.000 1.724 485 A CA 3.209 55.242 52.037 -0.007 0.000 0.700 485 A CB -1.494 17.505 19.000 -0.002 0.000 1.464 485 A HN 2.766 nan 8.150 nan 0.000 0.404 486 G N -3.846 104.954 108.800 0.001 0.000 2.545 486 G HA2 0.341 4.301 3.960 0.000 0.000 0.216 486 G HA3 0.341 4.301 3.960 0.000 0.000 0.216 486 G C 1.208 176.119 174.900 0.019 0.000 1.314 486 G CA 2.009 47.110 45.100 0.000 0.000 0.906 486 G HN 2.302 nan 8.290 nan 0.000 0.563 487 V N 0.267 120.194 119.914 0.023 0.000 2.231 487 V HA 0.537 4.657 4.120 0.000 0.000 0.240 487 V C 2.442 178.560 176.094 0.039 0.000 1.039 487 V CA 3.115 65.453 62.300 0.062 0.000 0.998 487 V CB -1.051 30.817 31.823 0.074 0.000 0.639 487 V HN 2.275 nan 8.190 nan 0.000 0.451 501 I N 2.795 123.405 120.570 0.068 0.000 2.213 501 I HA 0.641 4.811 4.170 0.000 0.000 0.295 501 I C 0.668 176.802 176.117 0.028 0.000 1.172 501 I CA -1.056 60.278 61.300 0.056 0.000 1.443 501 I CB -1.317 36.728 38.000 0.074 0.000 1.491 501 I HN 0.707 nan 8.210 nan 0.000 0.652 502 I N 1.933 122.510 120.570 0.012 0.000 2.692 502 I HA 0.549 4.719 4.170 0.000 0.000 0.284 502 I C 0.088 176.213 176.117 0.012 0.000 1.159 502 I CA -0.037 61.266 61.300 0.006 0.000 1.423 502 I CB 0.770 38.769 38.000 -0.002 0.000 1.380 502 I HN 0.612 nan 8.210 nan 0.000 0.580 503 I N 6.432 127.009 120.570 0.012 0.000 2.411 503 I HA 0.601 4.771 4.170 0.000 0.000 0.284 503 I C -0.158 175.965 176.117 0.010 0.000 1.012 503 I CA -0.576 60.732 61.300 0.014 0.000 1.119 503 I CB 1.284 39.295 38.000 0.019 0.000 1.261 503 I HN 0.820 nan 8.210 nan 0.000 0.448 504 M N 6.345 125.951 119.600 0.009 0.000 2.047 504 M HA 0.773 5.253 4.480 0.000 0.000 0.342 504 M C 0.255 176.559 176.300 0.006 0.000 1.058 504 M CA 0.151 55.454 55.300 0.006 0.000 0.991 504 M CB -0.288 32.314 32.600 0.005 0.000 1.474 504 M HN 0.865 nan 8.290 nan 0.000 0.419 505 T N 0.694 115.251 114.554 0.005 0.000 3.753 505 T HA 0.840 5.190 4.350 0.000 0.000 0.299 505 T C 0.605 175.307 174.700 0.003 0.000 1.202 505 T CA 1.128 63.231 62.100 0.005 0.000 0.945 505 T CB -0.169 68.702 68.868 0.005 0.000 2.279 505 T HN 1.232 nan 8.240 nan 0.000 0.509 506 D N -1.949 118.453 120.400 0.003 0.000 3.224 506 D HA 0.723 5.363 4.640 0.000 0.000 0.268 506 D C 1.061 177.361 176.300 0.001 0.000 1.310 506 D CA 0.650 54.651 54.000 0.002 0.000 1.035 506 D CB 0.224 41.025 40.800 0.002 0.000 1.293 506 D HN 0.880 nan 8.370 nan 0.000 0.630 507 A N -0.595 122.226 122.820 0.001 0.000 2.229 507 A HA 0.306 4.626 4.320 0.000 0.000 0.211 507 A C 0.294 177.878 177.584 0.000 0.000 1.193 507 A CA 0.450 52.487 52.037 0.000 0.000 0.879 507 A CB -0.193 18.807 19.000 -0.000 0.000 0.911 507 A HN 0.518 nan 8.150 nan 0.000 0.492 508 D N 1.245 121.645 120.400 0.000 0.000 2.658 508 D HA 0.153 4.793 4.640 0.000 0.000 0.230 508 D C 1.571 177.872 176.300 0.000 0.000 1.118 508 D CA 1.270 55.270 54.000 0.000 0.000 0.848 508 D CB 0.558 41.359 40.800 0.001 0.000 1.160 508 D HN 0.426 nan 8.370 nan 0.000 0.497 509 T N 0.854 115.408 114.554 -0.000 0.000 2.822 509 T HA -0.251 4.099 4.350 0.000 0.000 0.270 509 T C 1.654 176.354 174.700 -0.000 0.000 1.064 509 T CA 2.455 64.555 62.100 -0.001 0.000 1.131 509 T CB -0.647 68.221 68.868 -0.001 0.000 0.858 509 T HN 0.538 nan 8.240 nan 0.000 0.483 510 D N 0.695 121.095 120.400 0.001 0.000 2.144 510 D HA 0.158 4.798 4.640 0.000 0.000 0.199 510 D C 2.454 178.755 176.300 0.002 0.000 0.984 510 D CA 1.383 55.384 54.000 0.001 0.000 0.834 510 D CB -1.107 39.694 40.800 0.002 0.000 0.955 510 D HN 0.584 nan 8.370 nan 0.000 0.465 511 G N -0.663 108.138 108.800 0.002 0.000 2.598 511 G HA2 0.246 4.206 3.960 0.000 0.000 0.215 511 G HA3 0.246 4.206 3.960 0.000 0.000 0.215 511 G C 1.771 176.673 174.900 0.003 0.000 1.131 511 G CA 1.436 46.538 45.100 0.003 0.000 0.785 511 G HN 0.778 nan 8.290 nan 0.000 0.539 512 A N -0.026 122.795 122.820 0.001 0.000 1.835 512 A HA -0.061 4.259 4.320 0.000 0.000 0.213 512 A C 2.018 179.603 177.584 0.002 0.000 1.210 512 A CA 1.716 53.754 52.037 0.000 0.000 0.605 512 A CB -1.227 17.772 19.000 -0.002 0.000 0.860 512 A HN 0.377 nan 8.150 nan 0.000 0.447 513 H N -1.748 117.322 119.070 0.001 0.000 2.505 513 H HA -0.225 4.331 4.556 0.000 0.000 0.295 513 H C 1.944 177.276 175.328 0.006 0.000 1.121 513 H CA 2.074 58.124 56.048 0.003 0.000 1.217 513 H CB -0.768 28.996 29.762 0.003 0.000 1.357 513 H HN 0.639 nan 8.280 nan 0.000 0.533 514 I N -1.020 119.554 120.570 0.007 0.000 3.645 514 I HA 0.299 4.469 4.170 0.000 0.000 0.300 514 I C 2.395 178.519 176.117 0.012 0.000 1.260 514 I CA 1.448 62.754 61.300 0.010 0.000 1.365 514 I CB -1.789 36.217 38.000 0.009 0.000 1.077 514 I HN 0.720 nan 8.210 nan 0.000 0.439 515 Q N -0.086 119.719 119.800 0.009 0.000 1.994 515 Q HA -0.213 4.127 4.340 0.000 0.000 0.198 515 Q C 2.331 178.336 176.000 0.008 0.000 0.976 515 Q CA 2.212 58.020 55.803 0.009 0.000 0.828 515 Q CB -1.769 26.972 28.738 0.005 0.000 0.894 515 Q HN 0.680 nan 8.270 nan 0.000 0.432 516 T N 0.670 115.225 114.554 0.002 0.000 2.620 516 T HA -0.217 4.133 4.350 0.000 0.000 0.267 516 T C 2.273 176.975 174.700 0.004 0.000 1.044 516 T CA 3.274 65.372 62.100 -0.003 0.000 1.161 516 T CB -1.098 67.766 68.868 -0.006 0.000 0.862 516 T HN 0.820 nan 8.240 nan 0.000 0.438 517 L N 1.458 122.689 121.223 0.014 0.000 1.988 517 L HA 0.329 4.669 4.340 0.000 0.000 0.207 517 L C 3.347 180.242 176.870 0.042 0.000 1.071 517 L CA 2.386 57.242 54.840 0.026 0.000 0.744 517 L CB -2.118 39.957 42.059 0.028 0.000 0.893 517 L HN 0.523 nan 8.230 nan 0.000 0.433 518 L N -0.537 120.709 121.223 0.039 0.000 1.997 518 L HA -0.039 4.301 4.340 0.000 0.000 0.216 518 L C 3.223 180.132 176.870 0.065 0.000 1.074 518 L CA 4.514 59.384 54.840 0.050 0.000 0.763 518 L CB -2.166 39.916 42.059 0.039 0.000 0.890 518 L HN 1.324 nan 8.230 nan 0.000 0.434 519 L N -0.897 120.357 121.223 0.051 0.000 2.013 519 L HA -0.145 4.195 4.340 0.000 0.000 0.212 519 L C 3.059 179.987 176.870 0.095 0.000 1.073 519 L CA 4.445 59.322 54.840 0.062 0.000 0.753 519 L CB -2.317 39.758 42.059 0.027 0.000 0.890 519 L HN 0.867 nan 8.230 nan 0.000 0.432 520 T N -2.158 112.433 114.554 0.061 0.000 2.759 520 T HA -0.054 4.296 4.350 0.000 0.000 0.269 520 T C 2.298 177.098 174.700 0.165 0.000 1.042 520 T CA 3.384 65.539 62.100 0.092 0.000 1.140 520 T CB -0.929 67.965 68.868 0.043 0.000 0.864 520 T HN 1.332 nan 8.240 nan 0.000 0.455 521 F N -0.567 119.468 119.950 0.141 0.000 2.456 521 F HA 0.327 4.854 4.527 0.000 0.000 0.298 521 F C 2.547 178.453 175.800 0.177 0.000 1.104 521 F CA 0.935 59.039 58.000 0.173 0.000 1.435 521 F CB -1.045 38.024 39.000 0.116 0.000 1.078 521 F HN 0.387 nan 8.300 nan 0.000 0.546 522 F N -2.415 117.624 119.950 0.148 0.000 2.776 522 F HA 0.123 4.650 4.527 0.000 0.000 0.300 522 F C 1.811 177.699 175.800 0.147 0.000 1.116 522 F CA 0.009 58.087 58.000 0.131 0.000 1.375 522 F CB -0.941 38.122 39.000 0.105 0.000 1.109 522 F HN 0.548 nan 8.300 nan 0.000 0.585 523 Y N 0.301 120.616 120.300 0.025 0.000 2.331 523 Y HA 0.146 4.696 4.550 0.000 0.000 0.282 523 Y C 2.559 178.412 175.900 -0.078 0.000 1.140 523 Y CA 0.727 58.818 58.100 -0.016 0.000 1.198 523 Y CB -0.539 37.909 38.460 -0.021 0.000 1.159 523 Y HN -0.310 nan 8.280 nan 0.000 0.512 524 R N 0.149 120.692 120.500 0.072 0.000 2.133 524 R HA -0.175 4.165 4.340 0.000 0.000 0.247 524 R C -0.531 175.350 176.300 -0.699 0.000 1.151 524 R CA 1.323 57.215 56.100 -0.347 0.000 0.971 524 R CB -0.977 29.113 30.300 -0.351 0.000 0.866 524 R HN 0.365 nan 8.270 nan 0.000 0.447 525 Y N -1.751 118.534 120.300 -0.025 0.000 2.468 525 Y HA 0.400 4.950 4.550 0.000 0.000 0.342 525 Y C 1.192 177.067 175.900 -0.042 0.000 1.021 525 Y CA -0.221 57.856 58.100 -0.038 0.000 1.079 525 Y CB 1.468 39.923 38.460 -0.008 0.000 1.226 525 Y HN 0.037 nan 8.280 nan 0.000 0.460 526 M N 0.449 120.102 119.600 0.089 0.000 2.705 526 M HA -0.264 4.216 4.480 0.000 0.000 0.213 526 M C 1.104 177.394 176.300 -0.017 0.000 0.480 526 M CA 1.552 56.875 55.300 0.039 0.000 0.656 526 M CB -2.876 29.764 32.600 0.066 0.000 2.443 526 M HN 0.838 nan 8.290 nan 0.000 0.703 527 R N 0.876 121.323 120.500 -0.088 0.000 2.122 527 R HA -0.086 4.254 4.340 0.000 0.000 0.236 527 R C -0.676 175.580 176.300 -0.072 0.000 1.129 527 R CA 3.177 59.184 56.100 -0.156 0.000 0.925 527 R CB -1.406 28.762 30.300 -0.220 0.000 0.850 527 R HN 0.587 nan 8.270 nan 0.000 0.431 528 P HA -0.076 nan 4.420 nan 0.000 0.218 528 P C 1.677 178.975 177.300 -0.003 0.000 1.148 528 P CA 2.050 65.135 63.100 -0.025 0.000 0.822 528 P CB -0.432 31.251 31.700 -0.028 0.000 0.784 529 L N -0.289 120.935 121.223 0.002 0.000 2.011 529 L HA -0.224 4.116 4.340 0.000 0.000 0.225 529 L C 2.520 179.426 176.870 0.059 0.000 1.084 529 L CA 3.625 58.482 54.840 0.027 0.000 0.791 529 L CB -2.349 39.731 42.059 0.036 0.000 0.898 529 L HN 0.138 nan 8.230 nan 0.000 0.440 530 V N -1.765 118.183 119.914 0.057 0.000 3.650 530 V HA 0.343 4.463 4.120 0.000 0.000 0.271 530 V C 2.356 178.486 176.094 0.060 0.000 1.281 530 V CA 2.104 64.447 62.300 0.072 0.000 1.120 530 V CB -0.816 31.060 31.823 0.089 0.000 0.856 530 V HN 0.808 nan 8.190 nan 0.000 0.443 531 E N 0.701 120.923 120.200 0.036 0.000 2.047 531 E HA -0.022 4.328 4.350 0.000 0.000 0.191 531 E C 2.385 179.003 176.600 0.030 0.000 0.987 531 E CA 1.871 58.286 56.400 0.025 0.000 0.799 531 E CB -0.792 28.904 29.700 -0.005 0.000 0.752 531 E HN 1.163 nan 8.360 nan 0.000 0.449 532 A N -0.489 122.350 122.820 0.031 0.000 1.908 532 A HA 0.295 4.615 4.320 0.000 0.000 0.218 532 A C 2.535 180.163 177.584 0.074 0.000 1.181 532 A CA 2.360 54.426 52.037 0.047 0.000 0.627 532 A CB -0.663 18.361 19.000 0.039 0.000 0.818 532 A HN 1.752 nan 8.150 nan 0.000 0.445 533 G N -3.000 105.851 108.800 0.085 0.000 2.140 533 G HA2 -0.264 3.696 3.960 0.000 0.000 0.211 533 G HA3 -0.264 3.696 3.960 0.000 0.000 0.211 533 G C 0.380 175.338 174.900 0.098 0.000 1.013 533 G CA 0.914 46.061 45.100 0.078 0.000 0.705 533 G HN 0.755 nan 8.290 nan 0.000 0.508 534 H N -0.564 118.515 119.070 0.015 0.000 2.529 534 H HA 0.500 5.056 4.556 0.000 0.000 0.277 534 H C 1.908 177.244 175.328 0.014 0.000 0.999 534 H CA 1.714 57.770 56.048 0.013 0.000 1.256 534 H CB 0.224 29.992 29.762 0.011 0.000 1.402 534 H HN 0.895 nan 8.280 nan 0.000 0.566 535 V N -0.580 119.390 119.914 0.094 0.000 2.607 535 V HA 0.541 4.661 4.120 0.000 0.000 0.289 535 V C -0.453 175.651 176.094 0.016 0.000 1.053 535 V CA 0.164 62.495 62.300 0.052 0.000 0.996 535 V CB -0.096 31.767 31.823 0.066 0.000 0.995 535 V HN 0.326 nan 8.190 nan 0.000 0.476 536 Y N 1.764 122.065 120.300 0.002 0.000 2.562 536 Y HA 0.819 5.369 4.550 0.000 0.000 0.345 536 Y C -0.310 175.590 175.900 0.001 0.000 1.045 536 Y CA -0.906 57.191 58.100 -0.005 0.000 1.028 536 Y CB 1.323 39.768 38.460 -0.025 0.000 1.297 536 Y HN 2.077 nan 8.280 nan 0.000 0.463 537 I N 1.632 122.203 120.570 0.002 0.000 2.354 537 I HA 0.857 5.027 4.170 0.000 0.000 0.286 537 I C 0.490 176.607 176.117 0.000 0.000 1.007 537 I CA -1.259 60.044 61.300 0.004 0.000 1.167 537 I CB 0.173 38.176 38.000 0.006 0.000 1.320 537 I HN 2.156 nan 8.210 nan 0.000 0.458 538 A N 3.843 126.663 122.820 0.000 0.000 2.445 538 A HA 0.744 5.064 4.320 0.000 0.000 0.242 538 A C 0.467 178.050 177.584 -0.002 0.000 1.075 538 A CA 0.527 52.562 52.037 -0.002 0.000 0.777 538 A CB 0.100 19.099 19.000 -0.001 0.000 1.013 538 A HN 2.584 nan 8.150 nan 0.000 0.493 539 L N 2.974 124.195 121.223 -0.003 0.000 2.407 539 L HA 0.586 4.926 4.340 0.000 0.000 0.261 539 L C -2.079 174.790 176.870 -0.002 0.000 1.108 539 L CA -1.791 53.047 54.840 -0.003 0.000 0.995 539 L CB -0.729 41.328 42.059 -0.004 0.000 1.349 539 L HN 0.731 nan 8.230 nan 0.000 0.423 540 P HA 0.386 nan 4.420 nan 0.000 0.270 540 P C -2.445 174.854 177.300 -0.001 0.000 1.227 540 P CA -0.796 62.303 63.100 -0.001 0.000 0.788 540 P CB -0.134 31.566 31.700 -0.000 0.000 0.926 541 P HA 0.178 nan 4.420 nan 0.000 0.277 541 P C 0.367 177.666 177.300 -0.001 0.000 1.240 541 P CA -0.178 62.921 63.100 -0.001 0.000 0.798 541 P CB 0.283 31.983 31.700 -0.001 0.000 0.979 542 L N 1.716 122.939 121.223 -0.001 0.000 2.334 542 L HA 0.494 4.834 4.340 0.000 0.000 0.195 542 L C 1.305 178.174 176.870 -0.001 0.000 1.281 542 L CA 1.065 55.904 54.840 -0.001 0.000 1.004 542 L CB -1.548 40.510 42.059 -0.001 0.000 1.119 542 L HN 0.464 nan 8.230 nan 0.000 0.575 543 Y N 0.338 120.638 120.300 -0.001 0.000 2.353 543 Y HA 0.708 5.258 4.550 0.000 0.000 0.340 543 Y C 0.448 176.347 175.900 -0.001 0.000 0.972 543 Y CA -0.851 57.249 58.100 -0.001 0.000 1.157 543 Y CB -0.848 37.611 38.460 -0.001 0.000 1.157 543 Y HN 0.910 nan 8.280 nan 0.000 0.495 544 K N 1.743 122.143 120.400 -0.001 0.000 2.172 544 K HA 0.881 5.201 4.320 0.000 0.000 0.276 544 K C -0.138 176.461 176.600 -0.001 0.000 1.013 544 K CA 0.055 56.342 56.287 -0.001 0.000 0.913 544 K CB 0.509 33.009 32.500 -0.001 0.000 1.055 544 K HN 2.211 nan 8.250 nan 0.000 0.461 545 M N 1.088 120.688 119.600 -0.001 0.000 2.363 545 M HA 0.778 5.258 4.480 0.000 0.000 0.343 545 M C 0.542 176.842 176.300 -0.000 0.000 1.165 545 M CA -0.165 55.135 55.300 -0.001 0.000 1.046 545 M CB 0.259 32.858 32.600 -0.001 0.000 1.648 545 M HN 1.532 nan 8.290 nan 0.000 0.452 546 S N 0.774 116.474 115.700 -0.000 0.000 2.726 546 S HA 1.052 5.522 4.470 0.000 0.000 0.308 546 S C 0.467 175.067 174.600 -0.000 0.000 1.115 546 S CA 0.261 58.461 58.200 -0.000 0.000 0.965 546 S CB 1.018 64.218 63.200 -0.000 0.000 1.145 546 S HN 1.940 nan 8.310 nan 0.000 0.532 547 K N -0.334 120.066 120.400 -0.000 0.000 2.832 547 K HA 0.745 5.065 4.320 0.000 0.000 0.279 547 K C 0.963 177.563 176.600 -0.000 0.000 2.110 547 K CA 0.350 56.636 56.287 -0.000 0.000 1.163 547 K CB -0.864 31.635 32.500 -0.000 0.000 2.731 547 K HN 1.887 nan 8.250 nan 0.000 0.582 548 G N 1.227 110.027 108.800 -0.000 0.000 2.305 548 G HA2 0.436 4.396 3.960 0.000 0.000 0.243 548 G HA3 0.436 4.396 3.960 0.000 0.000 0.243 548 G C 0.494 175.394 174.900 -0.000 0.000 1.288 548 G CA 0.745 45.845 45.100 -0.000 0.000 0.901 548 G HN 1.189 nan 8.290 nan 0.000 0.516 549 K N 1.266 121.666 120.400 -0.000 0.000 3.165 549 K HA 0.567 4.887 4.320 0.000 0.000 0.259 549 K C 1.228 177.827 176.600 -0.000 0.000 1.282 549 K CA 0.345 56.632 56.287 -0.000 0.000 1.259 549 K CB -0.038 32.462 32.500 -0.000 0.000 1.546 549 K HN 1.854 nan 8.250 nan 0.000 0.384 550 G N -1.726 107.074 108.800 -0.000 0.000 3.468 550 G HA2 0.131 4.091 3.960 0.000 0.000 0.219 550 G HA3 0.131 4.091 3.960 0.000 0.000 0.219 550 G C 1.251 176.151 174.900 -0.000 0.000 0.968 550 G CA 0.771 45.871 45.100 -0.000 0.000 0.851 550 G HN 0.915 nan 8.290 nan 0.000 0.524 551 K N 0.019 120.419 120.400 -0.000 0.000 2.367 551 K HA 0.781 5.101 4.320 0.000 0.000 0.194 551 K C 1.072 177.672 176.600 -0.000 0.000 1.027 551 K CA 1.728 58.015 56.287 -0.000 0.000 1.075 551 K CB -0.759 31.741 32.500 -0.000 0.000 0.845 551 K HN 2.156 nan 8.250 nan 0.000 0.529 552 K N -0.834 119.566 120.400 -0.000 0.000 6.958 552 K HA 0.280 4.600 4.320 0.000 0.000 0.740 552 K C -0.118 176.482 176.600 -0.000 0.000 2.386 552 K CA 1.353 57.640 56.287 -0.000 0.000 1.731 552 K CB -2.664 29.836 32.500 -0.000 0.000 1.907 552 K HN 2.019 nan 8.250 nan 0.000 0.304 553 E N 0.074 120.273 120.200 -0.000 0.000 2.759 553 E HA 0.611 4.961 4.350 0.000 0.000 0.318 553 E C -0.151 176.449 176.600 -0.000 0.000 1.093 553 E CA 0.849 57.249 56.400 -0.000 0.000 0.762 553 E CB 0.063 29.763 29.700 -0.000 0.000 1.543 553 E HN 2.204 nan 8.360 nan 0.000 0.381 554 E N -0.485 119.715 120.200 -0.000 0.000 2.254 554 E HA 0.957 5.308 4.350 0.000 0.000 0.258 554 E C 0.635 177.235 176.600 -0.001 0.000 1.033 554 E CA 0.132 56.532 56.400 -0.000 0.000 0.893 554 E CB 1.516 31.216 29.700 -0.000 0.000 1.204 554 E HN 1.777 nan 8.360 nan 0.000 0.425 555 V N -2.259 117.655 119.914 -0.001 0.000 6.802 555 V HA 0.968 5.088 4.120 0.000 0.000 0.292 555 V C 0.164 176.258 176.094 -0.001 0.000 1.681 555 V CA 0.369 62.669 62.300 -0.001 0.000 0.630 555 V CB 0.388 32.211 31.823 -0.001 0.000 1.595 555 V HN 2.273 nan 8.190 nan 0.000 0.370 556 A N -2.671 120.148 122.820 -0.001 0.000 2.564 556 A HA 0.863 5.183 4.320 0.000 0.000 0.296 556 A C -1.142 176.441 177.584 -0.001 0.000 0.924 556 A CA 0.512 52.548 52.037 -0.001 0.000 0.715 556 A CB -0.595 18.404 19.000 -0.001 0.000 1.137 556 A HN 2.782 nan 8.150 nan 0.000 0.376 557 Y N -1.035 119.264 120.300 -0.001 0.000 2.474 557 Y HA 0.837 5.387 4.550 0.000 0.000 0.326 557 Y C 0.258 176.158 175.900 -0.002 0.000 1.160 557 Y CA -0.134 57.966 58.100 -0.001 0.000 1.056 557 Y CB 0.966 39.425 38.460 -0.001 0.000 1.330 557 Y HN 2.371 nan 8.280 nan 0.000 0.447 558 A N -0.187 122.632 122.820 -0.002 0.000 2.345 558 A HA 0.504 4.824 4.320 0.000 0.000 0.225 558 A C 0.357 177.939 177.584 -0.002 0.000 1.243 558 A CA 0.675 52.711 52.037 -0.002 0.000 0.875 558 A CB -0.756 18.243 19.000 -0.002 0.000 0.929 558 A HN 2.354 nan 8.150 nan 0.000 0.502 559 W N -1.564 119.735 121.300 -0.002 0.000 2.835 559 W HA 0.588 5.248 4.660 0.000 0.000 0.326 559 W C 0.268 176.786 176.519 -0.002 0.000 1.024 559 W CA -0.088 57.256 57.345 -0.002 0.000 1.267 559 W CB -0.088 29.371 29.460 -0.002 0.000 1.267 559 W HN 0.450 nan 8.180 nan 0.000 0.412 560 T N -0.954 113.599 114.554 -0.001 0.000 3.434 560 T HA 0.382 4.732 4.350 0.000 0.000 0.249 560 T C 0.647 175.346 174.700 -0.001 0.000 1.050 560 T CA 2.208 64.307 62.100 -0.001 0.000 0.952 560 T CB -0.719 68.148 68.868 -0.001 0.000 1.046 560 T HN 1.067 nan 8.240 nan 0.000 0.590 561 D N 0.156 120.555 120.400 -0.002 0.000 2.685 561 D HA 0.424 5.064 4.640 0.000 0.000 0.254 561 D C 2.232 178.531 176.300 -0.002 0.000 1.414 561 D CA 0.528 54.527 54.000 -0.002 0.000 1.145 561 D CB -0.900 39.899 40.800 -0.002 0.000 0.941 561 D HN 0.252 nan 8.370 nan 0.000 0.250 562 G N -0.902 107.897 108.800 -0.002 0.000 2.551 562 G HA2 0.244 4.204 3.960 0.000 0.000 0.216 562 G HA3 0.244 4.204 3.960 0.000 0.000 0.216 562 G C 1.575 176.474 174.900 -0.002 0.000 1.137 562 G CA 1.865 46.964 45.100 -0.002 0.000 0.798 562 G HN 0.749 nan 8.290 nan 0.000 0.536 563 E N 0.387 120.586 120.200 -0.002 0.000 2.107 563 E HA 0.219 4.569 4.350 0.000 0.000 0.191 563 E C 2.679 179.278 176.600 -0.001 0.000 0.982 563 E CA 1.262 57.661 56.400 -0.002 0.000 0.809 563 E CB -1.013 28.686 29.700 -0.002 0.000 0.756 563 E HN 0.786 nan 8.360 nan 0.000 0.459 564 L N 0.579 121.801 121.223 -0.001 0.000 2.353 564 L HA 0.283 4.623 4.340 0.000 0.000 0.220 564 L C 2.650 179.520 176.870 -0.001 0.000 1.133 564 L CA 2.690 57.530 54.840 -0.001 0.000 0.798 564 L CB -2.040 40.018 42.059 -0.001 0.000 0.922 564 L HN 0.711 nan 8.230 nan 0.000 0.445 565 E N 0.177 120.377 120.200 -0.001 0.000 2.268 565 E HA -0.061 4.289 4.350 0.000 0.000 0.195 565 E C 2.128 178.728 176.600 -0.001 0.000 0.995 565 E CA 1.887 58.286 56.400 -0.001 0.000 0.836 565 E CB -1.045 28.654 29.700 -0.001 0.000 0.763 565 E HN 0.998 nan 8.360 nan 0.000 0.491 566 E N -0.375 119.824 120.200 -0.001 0.000 2.204 566 E HA 0.330 4.680 4.350 0.000 0.000 0.195 566 E C 1.591 178.191 176.600 -0.001 0.000 0.990 566 E CA 1.251 57.651 56.400 -0.001 0.000 0.821 566 E CB -1.233 28.466 29.700 -0.001 0.000 0.750 566 E HN 1.129 nan 8.360 nan 0.000 0.477 574 G N -2.002 106.797 108.800 -0.000 0.000 2.279 574 G HA2 0.281 4.241 3.960 0.000 0.000 0.223 574 G HA3 0.281 4.241 3.960 0.000 0.000 0.223 574 G C 0.937 175.837 174.900 -0.000 0.000 1.015 574 G CA 1.522 46.621 45.100 -0.000 0.000 0.621 574 G HN 2.247 nan 8.290 nan 0.000 0.506 575 A N -0.730 122.090 122.820 -0.000 0.000 3.687 575 A HA 1.112 5.432 4.320 0.000 0.000 0.164 575 A C 0.629 178.213 177.584 -0.000 0.000 1.564 575 A CA 1.084 53.121 52.037 -0.000 0.000 0.896 575 A CB 0.098 19.097 19.000 -0.000 0.000 1.731 575 A HN 2.049 nan 8.150 nan 0.000 0.607 576 T N -3.425 111.129 114.554 -0.000 0.000 2.841 576 T HA 0.837 5.187 4.350 0.000 0.000 0.296 576 T C -0.494 174.206 174.700 -0.000 0.000 1.166 576 T CA 0.063 62.162 62.100 -0.000 0.000 1.007 576 T CB 0.354 69.222 68.868 -0.000 0.000 1.253 576 T HN 2.235 nan 8.240 nan 0.000 0.511 577 L N -1.222 120.001 121.223 -0.000 0.000 2.322 577 L HA 1.170 5.510 4.340 0.000 0.000 0.252 577 L C 0.010 176.880 176.870 -0.000 0.000 1.055 577 L CA -0.113 54.727 54.840 -0.000 0.000 0.849 577 L CB 0.421 42.480 42.059 -0.001 0.000 1.446 577 L HN 1.841 nan 8.230 nan 0.000 0.416 578 Q N -0.707 119.092 119.800 -0.000 0.000 2.687 578 Q HA 1.048 5.388 4.340 0.000 0.000 0.305 578 Q C -0.295 175.705 176.000 -0.000 0.000 1.006 578 Q CA -0.007 55.796 55.803 -0.000 0.000 0.763 578 Q CB 1.469 30.207 28.738 -0.000 0.000 1.506 578 Q HN 2.656 nan 8.270 nan 0.000 0.459 579 R N -1.340 119.159 120.500 -0.000 0.000 2.548 579 R HA 0.761 5.101 4.340 0.000 0.000 0.280 579 R C -0.471 175.829 176.300 -0.000 0.000 1.061 579 R CA -0.179 55.921 56.100 -0.000 0.000 0.915 579 R CB -0.150 30.149 30.300 -0.000 0.000 1.210 579 R HN 2.071 nan 8.270 nan 0.000 0.442 580 Y N 0.195 120.495 120.300 -0.000 0.000 2.336 580 Y HA 0.575 5.125 4.550 0.000 0.000 0.335 580 Y C 1.160 177.060 175.900 -0.000 0.000 1.046 580 Y CA -0.350 57.750 58.100 -0.000 0.000 1.198 580 Y CB 0.633 39.093 38.460 -0.000 0.000 1.182 580 Y HN 1.309 nan 8.280 nan 0.000 0.502 581 K N 1.826 122.226 120.400 0.000 0.000 2.374 581 K HA 0.537 4.858 4.320 0.000 0.000 0.196 581 K C 0.885 177.485 176.600 0.001 0.000 1.023 581 K CA 0.476 56.764 56.287 0.000 0.000 1.103 581 K CB -0.305 32.195 32.500 0.000 0.000 0.848 581 K HN 2.776 nan 8.250 nan 0.000 0.528 582 G N -2.425 106.375 108.800 0.001 0.000 2.453 582 G HA2 0.429 4.389 3.960 0.000 0.000 0.665 582 G HA3 0.429 4.389 3.960 0.000 0.000 0.665 582 G C -0.007 174.894 174.900 0.001 0.000 1.411 582 G CA -0.391 44.709 45.100 0.001 0.000 0.889 582 G HN 1.452 nan 8.290 nan 0.000 0.651 583 L N 0.601 121.824 121.223 0.001 0.000 2.937 583 L HA 0.503 4.843 4.340 0.000 0.000 0.294 583 L C 1.657 178.528 176.870 0.002 0.000 1.059 583 L CA 2.429 57.270 54.840 0.002 0.000 1.117 583 L CB -1.063 40.997 42.059 0.002 0.000 1.526 583 L HN 2.673 nan 8.230 nan 0.000 0.437 584 G N -0.624 108.177 108.800 0.001 0.000 4.227 584 G HA2 0.349 4.309 3.960 0.000 0.000 0.200 584 G HA3 0.349 4.309 3.960 0.000 0.000 0.200 584 G C 0.944 175.844 174.900 0.001 0.000 0.920 584 G CA 0.954 46.055 45.100 0.001 0.000 0.953 584 G HN 1.347 nan 8.290 nan 0.000 0.323 585 E N 0.216 120.416 120.200 0.001 0.000 2.516 585 E HA 0.551 4.901 4.350 0.000 0.000 0.199 585 E C 1.370 177.970 176.600 0.001 0.000 1.069 585 E CA 1.169 57.569 56.400 0.001 0.000 0.876 585 E CB -1.005 28.695 29.700 0.001 0.000 0.843 585 E HN 1.395 nan 8.360 nan 0.000 0.530 586 M N 2.746 122.346 119.600 0.001 0.000 2.108 586 M HA 0.460 4.940 4.480 0.000 0.000 0.347 586 M C 0.359 176.659 176.300 0.001 0.000 1.326 586 M CA -0.840 54.461 55.300 0.000 0.000 1.126 586 M CB -0.795 31.805 32.600 0.000 0.000 1.606 586 M HN 0.493 nan 8.290 nan 0.000 0.462 587 N N 3.652 122.352 118.700 0.000 0.000 2.273 587 N HA 0.280 5.020 4.740 0.000 0.000 0.227 587 N C 1.164 176.674 175.510 0.001 0.000 1.292 587 N CA 0.418 53.468 53.050 0.001 0.000 0.875 587 N CB 0.295 38.782 38.487 0.000 0.000 1.105 587 N HN 0.766 nan 8.380 nan 0.000 0.434 588 A N 0.051 122.871 122.820 0.001 0.000 1.908 588 A HA -0.181 4.139 4.320 0.000 0.000 0.218 588 A C 2.128 179.713 177.584 0.001 0.000 1.181 588 A CA 2.597 54.634 52.037 0.001 0.000 0.627 588 A CB -1.786 17.214 19.000 0.001 0.000 0.818 588 A HN 0.901 nan 8.150 nan 0.000 0.445 589 D N -1.733 118.667 120.400 0.001 0.000 2.088 589 D HA -0.133 4.507 4.640 0.000 0.000 0.191 589 D C 2.428 178.728 176.300 0.000 0.000 0.992 589 D CA 3.601 57.601 54.000 0.000 0.000 0.831 589 D CB -1.236 39.565 40.800 0.000 0.000 0.973 589 D HN 0.801 nan 8.370 nan 0.000 0.447 590 Q N -0.874 118.926 119.800 0.000 0.000 2.197 590 Q HA 0.068 4.409 4.340 0.000 0.000 0.211 590 Q C 2.841 178.841 176.000 -0.000 0.000 0.993 590 Q CA 3.598 59.401 55.803 -0.000 0.000 0.883 590 Q CB -1.851 26.887 28.738 -0.000 0.000 0.916 590 Q HN 1.631 nan 8.270 nan 0.000 0.418 591 L N -2.295 118.928 121.223 0.000 0.000 2.349 591 L HA 0.164 4.504 4.340 0.000 0.000 0.220 591 L C 2.731 179.601 176.870 -0.000 0.000 1.130 591 L CA 2.563 57.403 54.840 0.000 0.000 0.791 591 L CB -2.604 39.455 42.059 0.001 0.000 0.918 591 L HN 1.088 nan 8.230 nan 0.000 0.444 592 W N -0.529 120.771 121.300 -0.000 0.000 3.180 592 W HA 0.389 5.049 4.660 0.000 0.000 0.254 592 W C 2.086 178.604 176.519 -0.001 0.000 1.318 592 W CA 1.440 58.784 57.345 -0.001 0.000 1.608 592 W CB -0.899 28.561 29.460 -0.000 0.000 1.124 592 W HN 0.752 nan 8.180 nan 0.000 0.694 593 E N -0.320 119.879 120.200 -0.001 0.000 2.152 593 E HA 0.057 4.407 4.350 0.000 0.000 0.192 593 E C 1.876 178.475 176.600 -0.002 0.000 0.983 593 E CA 2.041 58.440 56.400 -0.002 0.000 0.818 593 E CB -1.089 28.611 29.700 -0.001 0.000 0.758 593 E HN 0.739 nan 8.360 nan 0.000 0.467 594 T N -2.329 112.224 114.554 -0.002 0.000 3.023 594 T HA 0.467 4.817 4.350 0.000 0.000 0.253 594 T C 2.105 176.804 174.700 -0.002 0.000 1.038 594 T CA 1.678 63.776 62.100 -0.002 0.000 0.962 594 T CB -0.153 68.714 68.868 -0.002 0.000 1.018 594 T HN 0.468 nan 8.240 nan 0.000 0.521 595 T N 0.083 114.636 114.554 -0.002 0.000 2.914 595 T HA 0.478 4.828 4.350 0.000 0.000 0.240 595 T C 2.317 177.016 174.700 -0.002 0.000 1.025 595 T CA 2.223 64.322 62.100 -0.001 0.000 1.198 595 T CB -0.609 68.259 68.868 -0.000 0.000 0.892 595 T HN 0.401 nan 8.240 nan 0.000 0.417 596 M N 1.175 120.774 119.600 -0.002 0.000 2.561 596 M HA 0.503 4.983 4.480 0.000 0.000 0.238 596 M C 1.012 177.310 176.300 -0.003 0.000 1.131 596 M CA 1.073 56.372 55.300 -0.002 0.000 1.046 596 M CB -1.857 30.742 32.600 -0.001 0.000 1.532 596 M HN 0.779 nan 8.290 nan 0.000 0.497 597 N N 1.470 120.167 118.700 -0.004 0.000 2.706 597 N HA 0.555 5.295 4.740 0.000 0.000 0.240 597 N C -1.966 173.540 175.510 -0.007 0.000 1.039 597 N CA -1.392 51.656 53.050 -0.005 0.000 0.888 597 N CB 0.261 38.746 38.487 -0.004 0.000 1.128 597 N HN 0.300 nan 8.380 nan 0.000 0.512 598 P HA -0.127 nan 4.420 nan 0.000 0.213 598 P C 1.759 179.050 177.300 -0.014 0.000 1.170 598 P CA 2.490 65.583 63.100 -0.012 0.000 0.902 598 P CB 0.212 31.902 31.700 -0.016 0.000 0.789 599 E N -1.110 119.081 120.200 -0.014 0.000 2.347 599 E HA -0.092 4.258 4.350 0.000 0.000 0.196 599 E C 2.045 178.639 176.600 -0.010 0.000 1.008 599 E CA 1.723 58.114 56.400 -0.014 0.000 0.852 599 E CB -2.176 27.515 29.700 -0.014 0.000 0.783 599 E HN 0.464 nan 8.360 nan 0.000 0.505 600 T N -1.168 113.381 114.554 -0.008 0.000 2.969 600 T HA 0.081 4.432 4.350 0.000 0.000 0.271 600 T C 2.031 176.727 174.700 -0.006 0.000 1.127 600 T CA 3.276 65.372 62.100 -0.006 0.000 1.102 600 T CB -0.455 68.410 68.868 -0.005 0.000 0.855 600 T HN 0.655 nan 8.240 nan 0.000 0.536 601 R N -0.187 120.308 120.500 -0.007 0.000 3.749 601 R HA 0.503 4.843 4.340 0.000 0.000 0.142 601 R C 1.709 178.004 176.300 -0.008 0.000 0.750 601 R CA 1.057 57.153 56.100 -0.007 0.000 1.004 601 R CB -0.941 29.356 30.300 -0.006 0.000 1.509 601 R HN 0.579 nan 8.270 nan 0.000 0.494 602 T N -0.235 114.313 114.554 -0.011 0.000 2.701 602 T HA 0.410 4.760 4.350 0.000 0.000 0.354 602 T C 0.319 175.012 174.700 -0.012 0.000 1.085 602 T CA 0.977 63.070 62.100 -0.012 0.000 1.094 602 T CB -0.213 68.644 68.868 -0.018 0.000 1.010 602 T HN 1.582 nan 8.240 nan 0.000 0.548 603 L N 2.334 123.551 121.223 -0.010 0.000 2.404 603 L HA 0.891 5.231 4.340 0.000 0.000 0.272 603 L C 0.678 177.543 176.870 -0.008 0.000 0.980 603 L CA -0.777 54.058 54.840 -0.008 0.000 0.836 603 L CB 0.044 42.100 42.059 -0.005 0.000 1.238 603 L HN 1.316 nan 8.230 nan 0.000 0.408 604 I N 1.208 121.772 120.570 -0.011 0.000 2.575 604 I HA 0.892 5.062 4.170 0.000 0.000 0.285 604 I C 0.584 176.702 176.117 0.002 0.000 1.085 604 I CA -0.086 61.208 61.300 -0.009 0.000 1.403 604 I CB 0.374 38.366 38.000 -0.014 0.000 1.409 604 I HN 1.603 nan 8.210 nan 0.000 0.557 605 R N 3.071 123.577 120.500 0.010 0.000 2.832 605 R HA 1.009 5.349 4.340 0.000 0.000 0.271 605 R C 0.885 177.202 176.300 0.028 0.000 0.996 605 R CA 0.235 56.346 56.100 0.018 0.000 0.977 605 R CB 0.385 30.700 30.300 0.024 0.000 1.168 605 R HN 2.827 nan 8.270 nan 0.000 0.482 606 V N -2.286 117.646 119.914 0.029 0.000 1.158 606 V HA -0.145 3.975 4.120 0.000 0.000 0.095 606 V C 1.301 177.416 176.094 0.036 0.000 2.466 606 V CA 2.741 65.066 62.300 0.042 0.000 3.327 606 V CB -2.656 29.205 31.823 0.063 0.000 1.301 606 V HN 2.458 nan 8.190 nan 0.000 1.107 607 T N -0.212 114.358 114.554 0.026 0.000 2.777 607 T HA 0.565 4.915 4.350 0.000 0.000 0.273 607 T C 2.213 176.925 174.700 0.021 0.000 1.016 607 T CA 2.531 64.644 62.100 0.022 0.000 1.156 607 T CB -0.581 68.296 68.868 0.015 0.000 1.019 607 T HN 2.663 nan 8.240 nan 0.000 0.503 608 I N -0.097 120.486 120.570 0.023 0.000 6.450 608 I HA 0.057 4.227 4.170 0.000 0.000 0.126 608 I C 1.430 177.561 176.117 0.023 0.000 1.777 608 I CA 2.384 63.696 61.300 0.021 0.000 2.236 608 I CB -2.861 35.148 38.000 0.014 0.000 3.397 608 I HN 1.764 nan 8.210 nan 0.000 0.226 609 E N -0.169 120.051 120.200 0.034 0.000 1.916 609 E HA 0.302 4.652 4.350 0.000 0.000 0.236 609 E C 2.082 178.704 176.600 0.038 0.000 0.885 609 E CA 3.471 59.896 56.400 0.042 0.000 1.047 609 E CB -0.977 28.770 29.700 0.079 0.000 0.795 609 E HN 3.158 nan 8.360 nan 0.000 0.601 610 D N -3.929 116.501 120.400 0.051 0.000 4.192 610 D HA 0.491 5.131 4.640 0.000 0.000 0.209 610 D C 0.654 176.987 176.300 0.054 0.000 1.336 610 D CA 1.629 55.654 54.000 0.041 0.000 1.076 610 D CB -1.713 39.102 40.800 0.025 0.000 0.691 610 D HN 1.859 nan 8.370 nan 0.000 0.813 611 L N -2.689 118.557 121.223 0.038 0.000 2.935 611 L HA 1.067 5.407 4.340 0.000 0.000 0.214 611 L C 3.413 180.298 176.870 0.025 0.000 1.574 611 L CA 1.727 56.592 54.840 0.041 0.000 1.628 611 L CB -0.874 41.202 42.059 0.029 0.000 2.455 611 L HN 2.978 nan 8.230 nan 0.000 0.578 612 A N -2.041 120.790 122.820 0.018 0.000 3.183 612 A HA -0.255 4.065 4.320 0.000 0.000 0.277 612 A C 2.006 179.587 177.584 -0.005 0.000 1.180 612 A CA 4.028 56.068 52.037 0.006 0.000 1.022 612 A CB -2.211 16.791 19.000 0.003 0.000 0.923 612 A HN 2.653 nan 8.150 nan 0.000 0.647 613 R N -1.706 118.791 120.500 -0.004 0.000 2.175 613 R HA 0.632 4.972 4.340 0.000 0.000 0.202 613 R C 2.657 178.913 176.300 -0.072 0.000 1.018 613 R CA 1.594 57.672 56.100 -0.036 0.000 1.029 613 R CB -1.445 28.835 30.300 -0.034 0.000 0.959 613 R HN 1.830 nan 8.270 nan 0.000 0.480 614 A N 0.979 123.786 122.820 -0.021 0.000 2.131 614 A HA 0.036 4.356 4.320 0.000 0.000 0.220 614 A C 2.407 179.976 177.584 -0.025 0.000 1.158 614 A CA 1.988 54.017 52.037 -0.014 0.000 0.665 614 A CB -0.706 18.377 19.000 0.138 0.000 0.795 614 A HN 0.752 nan 8.150 nan 0.000 0.460 615 E N -0.650 119.538 120.200 -0.019 0.000 2.031 615 E HA -0.208 4.142 4.350 0.000 0.000 0.193 615 E C 2.313 178.892 176.600 -0.035 0.000 0.994 615 E CA 2.577 58.965 56.400 -0.019 0.000 0.800 615 E CB -1.123 28.569 29.700 -0.013 0.000 0.752 615 E HN 0.857 nan 8.360 nan 0.000 0.447 616 R N -0.274 120.195 120.500 -0.051 0.000 2.119 616 R HA 0.201 4.541 4.340 0.000 0.000 0.222 616 R C 2.710 178.965 176.300 -0.075 0.000 1.088 616 R CA 2.102 58.169 56.100 -0.055 0.000 0.984 616 R CB -1.430 28.837 30.300 -0.055 0.000 0.884 616 R HN 0.697 nan 8.270 nan 0.000 0.447 617 R N 0.396 120.825 120.500 -0.118 0.000 2.189 617 R HA 0.392 4.732 4.340 0.000 0.000 0.218 617 R C 2.578 178.822 176.300 -0.093 0.000 1.074 617 R CA 1.500 57.511 56.100 -0.149 0.000 0.991 617 R CB -1.442 28.676 30.300 -0.304 0.000 0.883 617 R HN 0.809 nan 8.270 nan 0.000 0.457 618 V N -0.157 119.720 119.914 -0.062 0.000 3.306 618 V HA 0.034 4.154 4.120 0.000 0.000 0.264 618 V C 2.042 178.122 176.094 -0.023 0.000 1.149 618 V CA 2.043 64.326 62.300 -0.029 0.000 1.143 618 V CB -1.281 30.535 31.823 -0.011 0.000 0.767 618 V HN 0.737 nan 8.190 nan 0.000 0.476 619 N N -0.074 118.607 118.700 -0.031 0.000 2.245 619 N HA 0.198 4.938 4.740 0.000 0.000 0.185 619 N C 2.013 177.509 175.510 -0.024 0.000 1.036 619 N CA 2.425 55.461 53.050 -0.023 0.000 0.857 619 N CB -0.498 37.974 38.487 -0.024 0.000 1.015 619 N HN 0.840 nan 8.380 nan 0.000 0.436 620 V N 0.838 120.733 119.914 -0.033 0.000 2.259 620 V HA 0.400 4.520 4.120 0.000 0.000 0.226 620 V C 2.392 178.471 176.094 -0.024 0.000 1.016 620 V CA 2.824 65.106 62.300 -0.030 0.000 1.000 620 V CB -1.332 30.467 31.823 -0.039 0.000 0.647 620 V HN 0.853 nan 8.190 nan 0.000 0.466 621 L N -2.979 118.226 121.223 -0.030 0.000 2.895 621 L HA 0.778 5.118 4.340 0.000 0.000 0.168 621 L C 2.234 179.096 176.870 -0.013 0.000 1.252 621 L CA 2.218 57.047 54.840 -0.019 0.000 1.305 621 L CB -0.607 41.440 42.059 -0.021 0.000 2.208 621 L HN 2.641 nan 8.230 nan 0.000 0.503 622 M N -1.692 117.907 119.600 -0.001 0.000 7.319 622 M HA 0.161 4.641 4.480 0.000 0.000 0.282 622 M C 1.831 178.138 176.300 0.013 0.000 0.480 622 M CA 2.635 57.943 55.300 0.012 0.000 1.311 622 M CB -2.124 30.482 32.600 0.010 0.000 0.421 622 M HN 2.998 nan 8.290 nan 0.000 0.424 623 G N -0.119 108.686 108.800 0.009 0.000 3.747 623 G HA2 0.706 4.666 3.960 0.000 0.000 0.289 623 G HA3 0.706 4.666 3.960 0.000 0.000 0.289 623 G C -0.532 174.372 174.900 0.007 0.000 3.650 623 G CA 1.234 46.340 45.100 0.009 0.000 0.560 623 G HN 2.323 nan 8.290 nan 0.000 0.267 624 D N 0.352 120.753 120.400 0.002 0.000 2.181 624 D HA 0.608 5.248 4.640 0.000 0.000 0.262 624 D C 1.454 177.756 176.300 0.002 0.000 1.222 624 D CA 0.865 54.865 54.000 0.001 0.000 0.993 624 D CB 0.253 41.051 40.800 -0.003 0.000 1.160 624 D HN 1.095 nan 8.370 nan 0.000 0.528 625 K N -1.497 118.904 120.400 0.001 0.000 2.500 625 K HA 0.680 5.001 4.320 0.000 0.000 0.206 625 K C 1.810 178.411 176.600 0.001 0.000 1.034 625 K CA 1.455 57.743 56.287 0.002 0.000 1.179 625 K CB -0.710 31.791 32.500 0.002 0.000 0.884 625 K HN 2.336 nan 8.250 nan 0.000 0.493 626 V N -2.292 117.623 119.914 0.000 0.000 0.500 626 V HA -0.500 3.620 4.120 0.000 0.000 0.092 626 V C 2.124 178.218 176.094 -0.001 0.000 2.319 626 V CA 3.466 65.765 62.300 -0.000 0.000 3.608 626 V CB -2.222 29.602 31.823 0.001 0.000 0.893 626 V HN 0.871 nan 8.190 nan 0.000 0.936 627 E N 1.071 121.271 120.200 -0.001 0.000 2.086 627 E HA -0.220 4.130 4.350 0.000 0.000 0.205 627 E C 0.539 177.137 176.600 -0.003 0.000 1.027 627 E CA 2.737 59.136 56.400 -0.002 0.000 0.830 627 E CB -2.361 27.338 29.700 -0.001 0.000 0.751 627 E HN 0.856 nan 8.360 nan 0.000 0.456 628 P HA -0.120 nan 4.420 nan 0.000 0.215 628 P C 2.012 179.307 177.300 -0.007 0.000 1.157 628 P CA 2.859 65.956 63.100 -0.006 0.000 0.868 628 P CB -0.271 31.425 31.700 -0.006 0.000 0.788 629 R N 0.237 120.733 120.500 -0.006 0.000 2.070 629 R HA -0.136 4.204 4.340 0.000 0.000 0.232 629 R C 2.529 178.825 176.300 -0.006 0.000 1.138 629 R CA 2.724 58.820 56.100 -0.007 0.000 0.936 629 R CB -2.374 27.923 30.300 -0.006 0.000 0.839 629 R HN 0.237 nan 8.270 nan 0.000 0.429 630 R N 0.225 120.722 120.500 -0.004 0.000 2.204 630 R HA -0.201 4.139 4.340 0.000 0.000 0.253 630 R C 2.769 179.066 176.300 -0.005 0.000 1.172 630 R CA 3.178 59.276 56.100 -0.004 0.000 0.994 630 R CB -1.785 28.514 30.300 -0.003 0.000 0.874 630 R HN 0.856 nan 8.270 nan 0.000 0.462 631 K N -2.099 118.297 120.400 -0.005 0.000 2.166 631 K HA 0.140 4.460 4.320 0.000 0.000 0.201 631 K C 2.622 179.218 176.600 -0.007 0.000 1.052 631 K CA 1.481 57.765 56.287 -0.006 0.000 0.969 631 K CB -1.455 31.042 32.500 -0.005 0.000 0.761 631 K HN 1.125 nan 8.250 nan 0.000 0.459 632 W N 0.585 121.880 121.300 -0.008 0.000 2.465 632 W HA 0.341 5.001 4.660 0.000 0.000 0.268 632 W C 2.134 178.648 176.519 -0.009 0.000 1.242 632 W CA 1.210 58.549 57.345 -0.010 0.000 1.248 632 W CB -0.765 28.687 29.460 -0.013 0.000 1.118 632 W HN 0.497 nan 8.180 nan 0.000 0.587 633 I N 1.633 122.199 120.570 -0.008 0.000 3.784 633 I HA 0.545 4.715 4.170 0.000 0.000 0.314 633 I C 1.434 177.548 176.117 -0.006 0.000 1.401 633 I CA 1.539 62.836 61.300 -0.007 0.000 1.254 633 I CB -1.664 36.333 38.000 -0.006 0.000 1.165 633 I HN 0.507 nan 8.210 nan 0.000 0.420 634 E N -0.278 119.918 120.200 -0.006 0.000 2.447 634 E HA 0.235 4.585 4.350 0.000 0.000 0.195 634 E C 1.202 177.799 176.600 -0.005 0.000 1.028 634 E CA 0.857 57.254 56.400 -0.005 0.000 0.876 634 E CB -0.591 29.106 29.700 -0.005 0.000 0.885 634 E HN 1.113 nan 8.360 nan 0.000 0.500 635 D N -0.725 119.671 120.400 -0.006 0.000 2.894 635 D HA 0.491 5.131 4.640 0.000 0.000 0.273 635 D C 0.268 176.564 176.300 -0.007 0.000 1.328 635 D CA 0.565 54.561 54.000 -0.007 0.000 0.845 635 D CB -0.905 39.890 40.800 -0.008 0.000 1.072 635 D HN 0.720 nan 8.370 nan 0.000 0.484 636 N N 0.000 118.696 118.700 -0.006 0.000 1.763 636 N HA 0.000 4.740 4.740 0.000 0.000 0.220 636 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 636 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 636 N HN 0.000 nan 8.380 nan 0.000 0.667