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 3n8e_1_B DATA FIRST_RESID 439 DATA SEQUENCE DVTPLSLGIE TLGGVFTKLI NRNTTIPTKK SQVFSTAADG QTQVEIKVCQ DATA SEQUENCE GEREMAGDNK LLGQFTLIGI PPAPRGVPQI EVTFDIDANG IVHVSAKDKG DATA SEQUENCE TGREQQIVIQ SSGGLSKDDI ENMVKNAEKY AEEDRRKKER VEAVNMAEGI DATA SEQUENCE IHDTETKME 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 439 D HA 0.000 nan 4.640 nan 0.000 0.175 439 D C 0.000 176.315 176.300 0.024 0.000 2.045 439 D CA 0.000 54.012 54.000 0.020 0.000 0.868 439 D CB 0.000 40.812 40.800 0.019 0.000 0.688 440 V N -0.219 119.711 119.914 0.026 0.000 3.103 440 V HA 0.847 4.967 4.120 -0.001 0.000 0.318 440 V C 0.585 176.701 176.094 0.036 0.000 1.114 440 V CA -0.619 61.700 62.300 0.031 0.000 1.020 440 V CB 1.480 33.320 31.823 0.029 0.000 1.085 440 V HN 0.431 nan 8.190 nan 0.000 0.446 441 T N 0.207 114.788 114.554 0.046 0.000 2.834 441 T HA 0.323 4.672 4.350 -0.001 0.000 0.298 441 T C -1.214 173.515 174.700 0.048 0.000 0.966 441 T CA -0.636 61.497 62.100 0.054 0.000 1.141 441 T CB 0.841 69.753 68.868 0.074 0.000 0.905 441 T HN 0.752 nan 8.240 nan 0.000 0.535 442 P HA 0.056 nan 4.420 nan 0.000 0.216 442 P C 0.201 177.526 177.300 0.042 0.000 1.153 442 P CA 0.768 63.889 63.100 0.036 0.000 0.848 442 P CB 0.247 31.964 31.700 0.029 0.000 0.787 443 L N -1.938 119.319 121.223 0.055 0.000 2.359 443 L HA 0.326 4.665 4.340 -0.001 0.000 0.256 443 L C 0.069 177.004 176.870 0.108 0.000 1.026 443 L CA -1.038 53.841 54.840 0.066 0.000 0.828 443 L CB 2.096 44.182 42.059 0.045 0.000 1.406 443 L HN -0.343 nan 8.230 nan 0.000 0.413 444 S N 1.460 117.246 115.700 0.143 0.000 2.562 444 S HA 0.539 5.008 4.470 -0.001 0.000 0.281 444 S C -0.404 174.402 174.600 0.343 0.000 1.333 444 S CA -0.315 58.021 58.200 0.226 0.000 1.052 444 S CB 0.311 63.683 63.200 0.287 0.000 0.884 444 S HN 0.248 nan 8.310 nan 0.000 0.506 445 L N 1.790 123.218 121.223 0.342 0.000 2.354 445 L HA 0.884 5.224 4.340 -0.001 0.000 0.269 445 L C 0.609 177.633 176.870 0.256 0.000 1.005 445 L CA -0.394 54.709 54.840 0.438 0.000 0.819 445 L CB 2.133 44.462 42.059 0.450 0.000 1.311 445 L HN 0.863 nan 8.230 nan 0.000 0.423 446 G N 1.442 110.434 108.800 0.320 0.000 2.428 446 G HA2 0.529 4.489 3.960 -0.001 0.000 0.305 446 G HA3 0.529 4.489 3.960 -0.001 0.000 0.305 446 G C -1.781 173.169 174.900 0.084 0.000 1.260 446 G CA -0.481 44.485 45.100 -0.224 0.000 0.853 446 G HN 0.696 nan 8.290 nan 0.000 0.480 447 I N -2.682 117.793 120.570 -0.158 0.000 3.108 447 I HA 0.821 4.990 4.170 -0.001 0.000 0.312 447 I C -0.458 175.622 176.117 -0.062 0.000 1.095 447 I CA -1.085 60.191 61.300 -0.039 0.000 1.000 447 I CB 2.518 40.422 38.000 -0.161 0.000 1.229 447 I HN 0.531 nan 8.210 nan 0.000 0.454 448 E N 1.797 121.976 120.200 -0.035 0.000 2.229 448 E HA 0.397 4.747 4.350 -0.001 0.000 0.283 448 E C -0.791 175.737 176.600 -0.120 0.000 1.030 448 E CA -0.344 56.041 56.400 -0.025 0.000 0.836 448 E CB 1.053 30.751 29.700 -0.003 0.000 1.068 448 E HN 0.803 nan 8.360 nan 0.000 0.401 449 T N 0.951 115.452 114.554 -0.089 0.000 2.807 449 T HA 0.323 4.673 4.350 -0.001 0.000 0.277 449 T C 0.022 174.699 174.700 -0.039 0.000 1.006 449 T CA -1.001 61.042 62.100 -0.096 0.000 1.006 449 T CB 0.596 69.427 68.868 -0.062 0.000 1.274 449 T HN 0.363 nan 8.240 nan 0.000 0.569 450 L N 1.681 122.891 121.223 -0.021 0.000 2.615 450 L HA 0.355 4.695 4.340 -0.001 0.000 0.284 450 L C 1.466 178.334 176.870 -0.004 0.000 1.237 450 L CA 2.295 57.127 54.840 -0.013 0.000 0.905 450 L CB -0.721 41.335 42.059 -0.005 0.000 1.149 450 L HN 1.290 nan 8.230 nan 0.000 0.499 451 G N 2.453 111.249 108.800 -0.006 0.000 2.176 451 G HA2 -0.065 3.895 3.960 -0.001 0.000 0.253 451 G HA3 -0.065 3.895 3.960 -0.001 0.000 0.253 451 G C 1.132 176.034 174.900 0.004 0.000 0.979 451 G CA 0.452 45.552 45.100 -0.000 0.000 0.641 451 G HN 2.142 nan 8.290 nan 0.000 0.530 452 G N -2.041 106.762 108.800 0.004 0.000 2.141 452 G HA2 0.017 3.976 3.960 -0.001 0.000 0.231 452 G HA3 0.017 3.976 3.960 -0.001 0.000 0.231 452 G C 0.512 175.436 174.900 0.039 0.000 0.984 452 G CA 0.520 45.628 45.100 0.013 0.000 0.660 452 G HN 1.632 nan 8.290 nan 0.000 0.525 453 V N 0.810 120.748 119.914 0.040 0.000 2.843 453 V HA 0.426 4.546 4.120 -0.001 0.000 0.305 453 V C 0.675 176.837 176.094 0.112 0.000 1.065 453 V CA 0.152 62.493 62.300 0.068 0.000 1.116 453 V CB 1.060 32.907 31.823 0.041 0.000 0.968 453 V HN 0.413 nan 8.190 nan 0.000 0.487 454 F N 3.850 123.796 119.950 -0.007 0.000 2.371 454 F HA 0.419 4.946 4.527 -0.001 0.000 0.363 454 F C 0.500 176.300 175.800 0.000 0.000 1.122 454 F CA -0.290 57.706 58.000 -0.006 0.000 1.129 454 F CB 0.715 39.717 39.000 0.003 0.000 1.173 454 F HN 0.477 nan 8.300 nan 0.000 0.489 455 T N 6.826 121.102 114.554 -0.463 0.000 2.753 455 T HA 0.238 4.588 4.350 -0.001 0.000 0.297 455 T C -0.110 174.175 174.700 -0.692 0.000 0.981 455 T CA -0.689 61.171 62.100 -0.400 0.000 0.956 455 T CB 0.289 69.089 68.868 -0.113 0.000 0.936 455 T HN 0.478 nan 8.240 nan 0.000 0.463 456 K N 3.073 123.103 120.400 -0.616 0.000 2.401 456 K HA 0.216 4.535 4.320 -0.001 0.000 0.278 456 K C 0.531 176.927 176.600 -0.340 0.000 1.018 456 K CA -0.505 55.481 56.287 -0.501 0.000 0.981 456 K CB 0.664 33.026 32.500 -0.230 0.000 0.933 456 K HN 0.354 nan 8.250 nan 0.000 0.477 457 L N 2.520 123.511 121.223 -0.386 0.000 2.467 457 L HA 0.259 4.599 4.340 -0.001 0.000 0.213 457 L C 0.349 177.102 176.870 -0.194 0.000 1.053 457 L CA 0.656 55.258 54.840 -0.396 0.000 0.847 457 L CB 0.274 41.767 42.059 -0.944 0.000 1.075 457 L HN 0.599 nan 8.230 nan 0.000 0.479 458 I N 0.242 120.752 120.570 -0.099 0.000 2.439 458 I HA 0.191 4.360 4.170 -0.001 0.000 0.285 458 I C -0.312 175.832 176.117 0.045 0.000 1.021 458 I CA -0.299 61.016 61.300 0.024 0.000 1.091 458 I CB 1.753 39.826 38.000 0.122 0.000 1.242 458 I HN -0.028 nan 8.210 nan 0.000 0.439 459 N N 4.093 122.814 118.700 0.034 0.000 2.399 459 N HA 0.300 5.039 4.740 -0.001 0.000 0.250 459 N C 0.028 175.579 175.510 0.068 0.000 1.272 459 N CA -0.478 52.602 53.050 0.050 0.000 0.928 459 N CB 0.605 39.110 38.487 0.030 0.000 1.158 459 N HN 0.451 nan 8.380 nan 0.000 0.463 460 R N 1.056 121.601 120.500 0.074 0.000 2.623 460 R HA -0.032 4.307 4.340 -0.001 0.000 0.271 460 R C -0.286 176.044 176.300 0.049 0.000 1.043 460 R CA 0.473 56.613 56.100 0.067 0.000 1.083 460 R CB -0.185 30.153 30.300 0.064 0.000 0.974 460 R HN 0.818 nan 8.270 nan 0.000 0.436 461 N N 0.300 119.027 118.700 0.045 0.000 2.829 461 N HA -0.174 4.566 4.740 -0.001 0.000 0.250 461 N C -1.200 174.331 175.510 0.035 0.000 1.090 461 N CA 0.828 53.900 53.050 0.036 0.000 0.781 461 N CB -0.871 37.634 38.487 0.029 0.000 1.124 461 N HN 0.555 nan 8.380 nan 0.000 0.559 462 T N 1.217 115.797 114.554 0.042 0.000 2.814 462 T HA 0.237 4.586 4.350 -0.001 0.000 0.297 462 T C 0.897 175.622 174.700 0.040 0.000 0.956 462 T CA -0.079 62.046 62.100 0.041 0.000 1.123 462 T CB 0.782 69.678 68.868 0.047 0.000 0.902 462 T HN 0.251 nan 8.240 nan 0.000 0.528 463 T N 2.552 117.126 114.554 0.033 0.000 2.867 463 T HA 0.355 4.704 4.350 -0.001 0.000 0.297 463 T C 0.299 175.021 174.700 0.036 0.000 0.989 463 T CA -0.742 61.376 62.100 0.031 0.000 1.159 463 T CB -0.611 68.272 68.868 0.025 0.000 0.928 463 T HN 0.563 nan 8.240 nan 0.000 0.538 464 I N 1.484 122.076 120.570 0.037 0.000 2.607 464 I HA 0.685 4.855 4.170 -0.001 0.000 0.305 464 I C -2.323 173.815 176.117 0.035 0.000 0.995 464 I CA -3.228 58.098 61.300 0.042 0.000 1.148 464 I CB 1.318 39.346 38.000 0.047 0.000 1.323 464 I HN 0.366 nan 8.210 nan 0.000 0.461 465 P HA 0.190 nan 4.420 nan 0.000 0.272 465 P C -0.450 176.878 177.300 0.047 0.000 1.230 465 P CA 0.062 63.189 63.100 0.045 0.000 0.788 465 P CB 1.217 32.940 31.700 0.040 0.000 0.949 466 T N -0.256 114.334 114.554 0.059 0.000 2.957 466 T HA 0.362 4.712 4.350 -0.001 0.000 0.336 466 T C -1.827 172.921 174.700 0.080 0.000 1.462 466 T CA -0.792 61.344 62.100 0.061 0.000 1.073 466 T CB 1.227 70.131 68.868 0.059 0.000 1.319 466 T HN 0.483 nan 8.240 nan 0.000 0.485 467 K N 3.021 123.463 120.400 0.071 0.000 2.463 467 K HA 0.636 4.955 4.320 -0.001 0.000 0.255 467 K C -1.205 175.440 176.600 0.075 0.000 0.942 467 K CA -0.758 55.580 56.287 0.086 0.000 0.814 467 K CB 0.980 33.519 32.500 0.064 0.000 1.122 467 K HN 0.495 nan 8.250 nan 0.000 0.425 468 K N 1.666 122.124 120.400 0.097 0.000 2.426 468 K HA 0.454 4.774 4.320 -0.001 0.000 0.251 468 K C -1.187 175.449 176.600 0.060 0.000 0.941 468 K CA -0.882 55.437 56.287 0.054 0.000 0.808 468 K CB 2.318 34.833 32.500 0.024 0.000 1.265 468 K HN 0.450 nan 8.250 nan 0.000 0.432 469 S N 0.824 116.536 115.700 0.021 0.000 2.627 469 S HA 0.474 4.944 4.470 -0.001 0.000 0.283 469 S C -1.679 172.901 174.600 -0.034 0.000 1.127 469 S CA -0.655 57.561 58.200 0.027 0.000 0.863 469 S CB 2.279 65.503 63.200 0.039 0.000 1.121 469 S HN 0.570 nan 8.310 nan 0.000 0.479 470 Q N 1.076 120.853 119.800 -0.038 0.000 2.386 470 Q HA 0.541 4.881 4.340 -0.001 0.000 0.274 470 Q C -2.095 173.741 176.000 -0.274 0.000 1.011 470 Q CA -0.550 55.120 55.803 -0.221 0.000 0.867 470 Q CB 1.735 30.267 28.738 -0.343 0.000 1.409 470 Q HN 0.501 nan 8.270 nan 0.000 0.395 471 V N 3.304 122.974 119.914 -0.407 0.000 2.483 471 V HA 0.636 4.755 4.120 -0.001 0.000 0.295 471 V C -0.734 175.047 176.094 -0.522 0.000 1.035 471 V CA -0.329 61.809 62.300 -0.271 0.000 0.896 471 V CB 0.840 32.588 31.823 -0.125 0.000 0.986 471 V HN 0.585 nan 8.190 nan 0.000 0.447 472 F N 1.413 121.343 119.950 -0.034 0.000 2.611 472 F HA 0.794 5.320 4.527 -0.001 0.000 0.324 472 F C 0.469 176.248 175.800 -0.035 0.000 1.061 472 F CA -0.481 57.494 58.000 -0.041 0.000 0.954 472 F CB 2.301 41.271 39.000 -0.049 0.000 1.301 472 F HN 0.503 nan 8.300 nan 0.000 0.482 473 S N -0.974 114.821 115.700 0.159 0.000 2.732 473 S HA 0.619 5.088 4.470 -0.001 0.000 0.293 473 S C -0.891 173.734 174.600 0.040 0.000 1.159 473 S CA -0.612 57.628 58.200 0.067 0.000 0.847 473 S CB 1.305 64.518 63.200 0.021 0.000 1.169 473 S HN 0.758 nan 8.310 nan 0.000 0.501 474 T N 0.089 114.645 114.554 0.002 0.000 2.899 474 T HA 0.619 4.968 4.350 -0.001 0.000 0.295 474 T C 0.864 175.534 174.700 -0.050 0.000 1.033 474 T CA -0.057 62.030 62.100 -0.022 0.000 1.084 474 T CB 1.119 69.973 68.868 -0.024 0.000 0.979 474 T HN 0.750 nan 8.240 nan 0.000 0.532 475 A N 0.922 123.709 122.820 -0.055 0.000 2.220 475 A HA 0.708 5.028 4.320 -0.001 0.000 0.211 475 A C 1.132 178.658 177.584 -0.098 0.000 1.176 475 A CA 0.259 52.253 52.037 -0.073 0.000 0.834 475 A CB -0.237 18.735 19.000 -0.047 0.000 0.868 475 A HN 1.328 nan 8.150 nan 0.000 0.488 476 A N -0.232 122.540 122.820 -0.080 0.000 2.515 476 A HA 0.586 4.905 4.320 -0.001 0.000 0.296 476 A C -1.577 175.982 177.584 -0.042 0.000 1.094 476 A CA -0.690 51.310 52.037 -0.061 0.000 0.718 476 A CB 0.728 19.713 19.000 -0.025 0.000 1.307 476 A HN 0.096 nan 8.150 nan 0.000 0.408 477 D N 0.832 121.235 120.400 0.005 0.000 2.425 477 D HA 0.397 5.036 4.640 -0.001 0.000 0.247 477 D C 1.163 177.480 176.300 0.028 0.000 1.147 477 D CA 1.910 55.940 54.000 0.050 0.000 0.879 477 D CB 0.809 41.677 40.800 0.113 0.000 1.179 477 D HN 1.377 nan 8.370 nan 0.000 0.456 478 G N 2.681 111.496 108.800 0.024 0.000 2.246 478 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.273 478 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.273 478 G C 0.241 175.146 174.900 0.008 0.000 1.055 478 G CA 0.077 45.187 45.100 0.017 0.000 0.851 478 G HN 0.610 nan 8.290 nan 0.000 0.500 479 Q N -0.156 119.645 119.800 0.002 0.000 2.323 479 Q HA 0.422 4.761 4.340 -0.001 0.000 0.257 479 Q C 1.700 177.699 176.000 -0.001 0.000 1.022 479 Q CA 0.292 56.092 55.803 -0.004 0.000 0.919 479 Q CB 0.379 29.108 28.738 -0.014 0.000 1.220 479 Q HN 0.339 nan 8.270 nan 0.000 0.427 480 T N 2.940 117.494 114.554 -0.001 0.000 2.821 480 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 480 T C 0.323 175.023 174.700 -0.000 0.000 1.046 480 T CA 1.113 63.214 62.100 0.002 0.000 1.139 480 T CB 0.047 68.917 68.868 0.003 0.000 0.871 480 T HN 0.680 nan 8.240 nan 0.000 0.454 481 Q N 0.392 120.187 119.800 -0.008 0.000 2.544 481 Q HA 0.668 5.007 4.340 -0.001 0.000 0.291 481 Q C -1.526 174.455 176.000 -0.032 0.000 1.068 481 Q CA -1.227 54.567 55.803 -0.015 0.000 0.785 481 Q CB 2.542 31.271 28.738 -0.014 0.000 1.481 481 Q HN 0.163 nan 8.270 nan 0.000 0.430 482 V N -2.884 116.999 119.914 -0.052 0.000 2.841 482 V HA 0.623 4.742 4.120 -0.001 0.000 0.310 482 V C -1.030 174.982 176.094 -0.136 0.000 1.090 482 V CA -0.806 61.442 62.300 -0.087 0.000 0.930 482 V CB 1.822 33.592 31.823 -0.090 0.000 1.014 482 V HN 0.948 nan 8.190 nan 0.000 0.425 483 E N 3.557 123.664 120.200 -0.156 0.000 2.151 483 E HA 0.527 4.877 4.350 -0.001 0.000 0.275 483 E C -1.137 175.295 176.600 -0.280 0.000 0.936 483 E CA -0.882 55.401 56.400 -0.195 0.000 0.777 483 E CB 1.517 31.145 29.700 -0.120 0.000 1.108 483 E HN 0.719 nan 8.360 nan 0.000 0.401 484 I N 4.288 124.576 120.570 -0.470 0.000 2.297 484 I HA 0.249 4.419 4.170 -0.001 0.000 0.291 484 I C -0.191 175.752 176.117 -0.290 0.000 1.033 484 I CA -0.377 60.605 61.300 -0.530 0.000 1.253 484 I CB 0.661 38.019 38.000 -1.070 0.000 1.396 484 I HN 0.368 nan 8.210 nan 0.000 0.476 485 K N 5.529 125.855 120.400 -0.123 0.000 2.404 485 K HA 0.458 4.778 4.320 -0.001 0.000 0.257 485 K C -0.717 175.931 176.600 0.080 0.000 1.026 485 K CA -0.528 55.754 56.287 -0.007 0.000 0.951 485 K CB 1.984 34.480 32.500 -0.006 0.000 1.203 485 K HN 0.322 nan 8.250 nan 0.000 0.446 486 V N 3.873 123.869 119.914 0.137 0.000 2.427 486 V HA 0.103 4.222 4.120 -0.001 0.000 0.268 486 V C 0.122 176.339 176.094 0.205 0.000 1.046 486 V CA -0.497 61.938 62.300 0.224 0.000 0.970 486 V CB 0.268 32.175 31.823 0.140 0.000 1.001 486 V HN 0.835 nan 8.190 nan 0.000 0.476 487 C N 4.470 123.960 119.300 0.317 0.000 2.667 487 C HA 0.717 5.177 4.460 -0.001 0.000 0.323 487 C C -0.083 175.077 174.990 0.282 0.000 1.214 487 C CA -0.756 58.413 59.018 0.251 0.000 1.721 487 C CB 1.613 29.495 27.740 0.236 0.000 2.275 487 C HN 0.906 nan 8.230 nan 0.000 0.491 488 Q N 0.741 120.564 119.800 0.038 0.000 2.285 488 Q HA 0.608 4.948 4.340 -0.001 0.000 0.269 488 Q C -0.407 175.500 176.000 -0.156 0.000 1.030 488 Q CA 0.091 55.904 55.803 0.017 0.000 0.788 488 Q CB 1.888 30.657 28.738 0.052 0.000 1.266 488 Q HN 1.197 nan 8.270 nan 0.000 0.438 489 G N 2.041 110.726 108.800 -0.192 0.000 2.352 489 G HA2 0.038 3.998 3.960 -0.001 0.000 0.283 489 G HA3 0.038 3.998 3.960 -0.001 0.000 0.283 489 G C -0.866 173.916 174.900 -0.198 0.000 1.308 489 G CA -0.472 44.498 45.100 -0.218 0.000 0.892 489 G HN 0.470 nan 8.290 nan 0.000 0.504 490 E N -0.181 119.940 120.200 -0.133 0.000 2.601 490 E HA 0.164 4.514 4.350 -0.001 0.000 0.219 490 E C 0.793 177.384 176.600 -0.016 0.000 0.964 490 E CA -0.238 56.152 56.400 -0.016 0.000 1.050 490 E CB 0.690 30.405 29.700 0.025 0.000 1.068 490 E HN 0.339 nan 8.360 nan 0.000 0.496 491 R N 1.394 121.827 120.500 -0.111 0.000 2.594 491 R HA 0.137 4.476 4.340 -0.001 0.000 0.272 491 R C 1.125 177.434 176.300 0.014 0.000 1.074 491 R CA 0.037 56.109 56.100 -0.046 0.000 1.105 491 R CB 0.745 31.001 30.300 -0.072 0.000 1.008 491 R HN 0.110 nan 8.270 nan 0.000 0.472 492 E N 1.202 121.444 120.200 0.070 0.000 2.274 492 E HA -0.036 4.314 4.350 -0.001 0.000 0.194 492 E C 0.236 176.917 176.600 0.135 0.000 0.996 492 E CA 0.876 57.351 56.400 0.124 0.000 0.840 492 E CB 0.234 29.986 29.700 0.086 0.000 0.772 492 E HN 0.309 nan 8.360 nan 0.000 0.491 493 M N -0.348 119.295 119.600 0.072 0.000 2.227 493 M HA 0.326 4.806 4.480 -0.001 0.000 0.335 493 M C 0.947 177.272 176.300 0.042 0.000 1.053 493 M CA -0.589 54.750 55.300 0.065 0.000 0.973 493 M CB 1.200 33.809 32.600 0.016 0.000 1.623 493 M HN -0.159 nan 8.290 nan 0.000 0.434 494 A N 3.269 126.159 122.820 0.116 0.000 1.927 494 A HA -0.117 4.202 4.320 -0.001 0.000 0.220 494 A C 1.949 179.523 177.584 -0.015 0.000 1.185 494 A CA 2.557 54.654 52.037 0.101 0.000 0.639 494 A CB -1.240 17.862 19.000 0.169 0.000 0.820 494 A HN 1.006 nan 8.150 nan 0.000 0.451 495 G N -0.471 108.322 108.800 -0.012 0.000 2.450 495 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.220 495 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.220 495 G C 0.959 175.823 174.900 -0.060 0.000 1.130 495 G CA 1.152 46.233 45.100 -0.032 0.000 0.760 495 G HN 0.540 nan 8.290 nan 0.000 0.557 496 D N 0.465 120.817 120.400 -0.080 0.000 2.363 496 D HA 0.031 4.670 4.640 -0.001 0.000 0.226 496 D C 0.558 176.784 176.300 -0.123 0.000 1.020 496 D CA 0.288 54.229 54.000 -0.099 0.000 0.892 496 D CB 0.197 40.936 40.800 -0.102 0.000 0.900 496 D HN 0.202 nan 8.370 nan 0.000 0.531 497 N N 0.588 119.190 118.700 -0.165 0.000 2.525 497 N HA 0.138 4.877 4.740 -0.001 0.000 0.288 497 N C -0.065 175.369 175.510 -0.127 0.000 1.242 497 N CA -0.523 52.397 53.050 -0.217 0.000 0.905 497 N CB 1.560 39.769 38.487 -0.465 0.000 1.258 497 N HN -0.153 nan 8.380 nan 0.000 0.551 498 K N 1.260 121.597 120.400 -0.105 0.000 2.316 498 K HA 0.153 4.472 4.320 -0.001 0.000 0.289 498 K C -0.589 175.998 176.600 -0.020 0.000 1.070 498 K CA -0.488 55.769 56.287 -0.049 0.000 0.928 498 K CB 0.258 32.738 32.500 -0.034 0.000 1.039 498 K HN 0.298 nan 8.250 nan 0.000 0.480 499 L N 6.735 127.954 121.223 -0.006 0.000 2.385 499 L HA 0.086 4.426 4.340 -0.001 0.000 0.281 499 L C 0.350 177.234 176.870 0.022 0.000 1.106 499 L CA 0.502 55.353 54.840 0.019 0.000 0.856 499 L CB 0.407 42.475 42.059 0.015 0.000 1.186 499 L HN 0.810 nan 8.230 nan 0.000 0.453 500 L N 4.631 125.877 121.223 0.039 0.000 2.416 500 L HA 0.421 4.761 4.340 -0.001 0.000 0.216 500 L C 0.943 177.825 176.870 0.019 0.000 1.098 500 L CA 0.413 55.267 54.840 0.023 0.000 0.840 500 L CB -0.162 41.911 42.059 0.023 0.000 0.981 500 L HN 0.801 nan 8.230 nan 0.000 0.462 501 G N -0.247 108.582 108.800 0.049 0.000 2.616 501 G HA2 0.425 4.384 3.960 -0.001 0.000 0.294 501 G HA3 0.425 4.384 3.960 -0.001 0.000 0.294 501 G C -1.968 173.009 174.900 0.129 0.000 1.489 501 G CA -0.313 44.832 45.100 0.074 0.000 0.836 501 G HN -0.109 nan 8.290 nan 0.000 0.527 502 Q N 0.021 119.918 119.800 0.161 0.000 2.268 502 Q HA 0.685 5.025 4.340 -0.001 0.000 0.266 502 Q C -1.795 174.357 176.000 0.255 0.000 1.006 502 Q CA -0.949 54.944 55.803 0.149 0.000 0.824 502 Q CB 1.833 30.609 28.738 0.063 0.000 1.306 502 Q HN 0.943 nan 8.270 nan 0.000 0.424 503 F N -0.838 119.107 119.950 -0.009 0.000 2.641 503 F HA 0.668 5.195 4.527 -0.001 0.000 0.308 503 F C -1.351 174.445 175.800 -0.007 0.000 1.105 503 F CA -0.817 57.178 58.000 -0.008 0.000 0.964 503 F CB 1.568 40.563 39.000 -0.009 0.000 1.294 503 F HN 0.184 nan 8.300 nan 0.000 0.442 504 T N 3.529 118.131 114.554 0.079 0.000 2.795 504 T HA 0.558 4.908 4.350 -0.001 0.000 0.282 504 T C -1.058 173.675 174.700 0.057 0.000 0.980 504 T CA -0.371 61.722 62.100 -0.012 0.000 1.012 504 T CB 1.420 70.294 68.868 0.011 0.000 0.936 504 T HN 0.774 nan 8.240 nan 0.000 0.457 505 L N 6.203 127.423 121.223 -0.005 0.000 2.283 505 L HA 0.585 4.924 4.340 -0.001 0.000 0.281 505 L C -0.296 176.586 176.870 0.021 0.000 1.033 505 L CA -0.538 54.328 54.840 0.043 0.000 0.848 505 L CB -0.239 41.841 42.059 0.034 0.000 1.226 505 L HN 0.664 nan 8.230 nan 0.000 0.429 506 I N 1.709 122.299 120.570 0.033 0.000 3.078 506 I HA 0.824 4.994 4.170 -0.001 0.000 0.318 506 I C 1.084 177.215 176.117 0.023 0.000 1.016 506 I CA -0.382 60.931 61.300 0.021 0.000 1.130 506 I CB 1.078 39.091 38.000 0.022 0.000 1.397 506 I HN 0.762 nan 8.210 nan 0.000 0.570 507 G N 2.817 111.627 108.800 0.017 0.000 2.272 507 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.280 507 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.280 507 G C -0.337 174.574 174.900 0.018 0.000 1.067 507 G CA -0.018 45.092 45.100 0.017 0.000 0.902 507 G HN 0.596 nan 8.290 nan 0.000 0.500 508 I N 2.139 122.718 120.570 0.015 0.000 2.312 508 I HA 0.231 4.401 4.170 -0.001 0.000 0.291 508 I C -1.409 174.716 176.117 0.013 0.000 1.031 508 I CA -2.258 59.051 61.300 0.015 0.000 1.293 508 I CB 1.100 39.107 38.000 0.012 0.000 1.403 508 I HN -0.017 nan 8.210 nan 0.000 0.484 509 P HA 0.079 nan 4.420 nan 0.000 0.263 509 P C -2.449 174.859 177.300 0.013 0.000 1.195 509 P CA -1.027 62.081 63.100 0.013 0.000 0.762 509 P CB -0.459 31.249 31.700 0.013 0.000 0.799 510 P HA 0.180 nan 4.420 nan 0.000 0.261 510 P C -0.537 176.773 177.300 0.017 0.000 1.183 510 P CA 0.824 63.932 63.100 0.014 0.000 0.761 510 P CB 0.105 31.814 31.700 0.013 0.000 0.785 511 A N 4.863 127.694 122.820 0.019 0.000 2.606 511 A HA 0.727 5.047 4.320 -0.001 0.000 0.293 511 A C -2.871 174.733 177.584 0.033 0.000 1.082 511 A CA -1.504 50.548 52.037 0.025 0.000 0.685 511 A CB 1.033 20.045 19.000 0.021 0.000 1.284 511 A HN 0.291 nan 8.150 nan 0.000 0.408 512 P HA 0.152 nan 4.420 nan 0.000 0.272 512 P C -0.298 177.024 177.300 0.037 0.000 1.230 512 P CA -0.412 62.742 63.100 0.091 0.000 0.788 512 P CB 0.404 32.192 31.700 0.147 0.000 0.949 513 R N 0.745 121.220 120.500 -0.042 0.000 2.494 513 R HA 0.102 4.442 4.340 -0.001 0.000 0.291 513 R C 1.147 177.358 176.300 -0.147 0.000 0.953 513 R CA 1.477 57.446 56.100 -0.219 0.000 1.098 513 R CB -1.091 28.812 30.300 -0.661 0.000 0.911 513 R HN 0.864 nan 8.270 nan 0.000 0.407 514 G N 2.134 110.882 108.800 -0.087 0.000 2.217 514 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.246 514 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.246 514 G C 0.529 175.424 174.900 -0.009 0.000 0.990 514 G CA 0.149 45.224 45.100 -0.042 0.000 0.627 514 G HN 0.486 nan 8.290 nan 0.000 0.522 515 V N 1.762 121.677 119.914 0.002 0.000 2.283 515 V HA 0.109 4.228 4.120 -0.001 0.000 0.239 515 V C -0.829 175.271 176.094 0.010 0.000 1.035 515 V CA 1.821 64.128 62.300 0.011 0.000 1.018 515 V CB -0.891 30.945 31.823 0.021 0.000 0.658 515 V HN 0.311 nan 8.190 nan 0.000 0.459 516 P HA -0.004 nan 4.420 nan 0.000 0.261 516 P C -0.639 176.675 177.300 0.022 0.000 1.173 516 P CA 0.750 63.860 63.100 0.017 0.000 0.760 516 P CB 0.079 31.789 31.700 0.017 0.000 0.783 517 Q N 3.403 123.218 119.800 0.024 0.000 2.431 517 Q HA 0.321 4.660 4.340 -0.001 0.000 0.249 517 Q C -0.386 175.642 176.000 0.047 0.000 1.025 517 Q CA -0.318 55.501 55.803 0.026 0.000 0.835 517 Q CB 0.899 29.645 28.738 0.012 0.000 1.207 517 Q HN 0.365 nan 8.270 nan 0.000 0.490 518 I N 1.689 122.305 120.570 0.077 0.000 2.306 518 I HA 0.256 4.425 4.170 -0.001 0.000 0.288 518 I C 0.569 176.783 176.117 0.161 0.000 1.036 518 I CA -0.505 60.860 61.300 0.108 0.000 1.221 518 I CB 0.925 38.986 38.000 0.102 0.000 1.385 518 I HN 0.450 nan 8.210 nan 0.000 0.472 519 E N 5.635 125.912 120.200 0.129 0.000 2.200 519 E HA 0.434 4.783 4.350 -0.001 0.000 0.283 519 E C -1.282 175.434 176.600 0.194 0.000 1.015 519 E CA -0.433 56.051 56.400 0.140 0.000 0.819 519 E CB 1.564 31.314 29.700 0.084 0.000 1.081 519 E HN 0.353 nan 8.360 nan 0.000 0.397 520 V N 4.442 124.516 119.914 0.268 0.000 2.417 520 V HA 0.302 4.421 4.120 -0.001 0.000 0.291 520 V C -0.258 175.998 176.094 0.271 0.000 1.024 520 V CA -0.473 61.999 62.300 0.285 0.000 0.861 520 V CB 1.853 33.843 31.823 0.278 0.000 0.985 520 V HN 0.739 nan 8.190 nan 0.000 0.436 521 T N 5.550 120.289 114.554 0.309 0.000 2.829 521 T HA 0.622 4.971 4.350 -0.001 0.000 0.280 521 T C -0.922 174.070 174.700 0.488 0.000 0.999 521 T CA -0.228 62.050 62.100 0.297 0.000 0.983 521 T CB 1.080 70.061 68.868 0.188 0.000 0.968 521 T HN 0.264 nan 8.240 nan 0.000 0.446 522 F N 2.557 122.563 119.950 0.094 0.000 2.366 522 F HA 0.371 4.897 4.527 -0.001 0.000 0.366 522 F C 0.059 175.911 175.800 0.087 0.000 1.096 522 F CA -1.698 56.357 58.000 0.093 0.000 1.060 522 F CB 1.198 40.246 39.000 0.081 0.000 1.282 522 F HN 0.430 nan 8.300 nan 0.000 0.450 523 D N 4.962 125.488 120.400 0.210 0.000 2.427 523 D HA 0.401 5.041 4.640 -0.001 0.000 0.226 523 D C -0.394 176.016 176.300 0.184 0.000 1.076 523 D CA -0.109 53.992 54.000 0.168 0.000 0.849 523 D CB 0.686 41.557 40.800 0.118 0.000 1.052 523 D HN 0.322 nan 8.370 nan 0.000 0.515 524 I N 2.719 123.376 120.570 0.145 0.000 2.385 524 I HA 0.264 4.433 4.170 -0.001 0.000 0.294 524 I C 0.575 176.757 176.117 0.108 0.000 0.988 524 I CA -0.954 60.415 61.300 0.116 0.000 1.265 524 I CB 1.452 39.508 38.000 0.092 0.000 1.388 524 I HN 0.324 nan 8.210 nan 0.000 0.480 525 D N 4.487 124.950 120.400 0.105 0.000 2.539 525 D HA 0.415 5.055 4.640 -0.001 0.000 0.276 525 D C 0.959 177.291 176.300 0.053 0.000 1.206 525 D CA -0.601 53.448 54.000 0.082 0.000 1.081 525 D CB 0.719 41.580 40.800 0.102 0.000 1.142 525 D HN 0.480 nan 8.370 nan 0.000 0.595 526 A N -0.189 122.656 122.820 0.041 0.000 1.933 526 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 526 A C 1.783 179.383 177.584 0.025 0.000 1.175 526 A CA 1.381 53.436 52.037 0.030 0.000 0.628 526 A CB -0.956 18.059 19.000 0.025 0.000 0.814 526 A HN 0.584 nan 8.150 nan 0.000 0.444 527 N N -0.620 118.094 118.700 0.024 0.000 2.120 527 N HA -0.030 4.710 4.740 -0.001 0.000 0.188 527 N C 1.336 176.852 175.510 0.010 0.000 1.024 527 N CA 1.743 54.801 53.050 0.014 0.000 0.852 527 N CB -0.292 38.201 38.487 0.010 0.000 1.003 527 N HN 0.769 nan 8.380 nan 0.000 0.424 528 G N -0.210 108.597 108.800 0.011 0.000 2.234 528 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.153 528 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.153 528 G C -0.233 174.656 174.900 -0.018 0.000 1.013 528 G CA -0.534 44.571 45.100 0.007 0.000 0.712 528 G HN 0.171 nan 8.290 nan 0.000 0.491 529 I N 2.057 122.605 120.570 -0.036 0.000 2.452 529 I HA 0.352 4.521 4.170 -0.001 0.000 0.287 529 I C 0.633 176.663 176.117 -0.145 0.000 1.079 529 I CA -0.154 61.075 61.300 -0.118 0.000 1.387 529 I CB 1.424 39.340 38.000 -0.141 0.000 1.404 529 I HN -0.032 nan 8.210 nan 0.000 0.522 530 V N 6.675 126.465 119.914 -0.207 0.000 2.394 530 V HA 0.256 4.376 4.120 -0.001 0.000 0.282 530 V C 0.025 175.923 176.094 -0.328 0.000 1.031 530 V CA -0.744 61.441 62.300 -0.192 0.000 0.881 530 V CB 0.763 32.462 31.823 -0.207 0.000 0.982 530 V HN 0.526 nan 8.190 nan 0.000 0.451 531 H N 3.613 122.616 119.070 -0.111 0.000 2.641 531 H HA 0.430 4.985 4.556 -0.001 0.000 0.295 531 H C -0.727 174.524 175.328 -0.127 0.000 1.070 531 H CA -0.319 55.664 56.048 -0.108 0.000 1.257 531 H CB 1.821 31.549 29.762 -0.056 0.000 1.393 531 H HN 0.409 nan 8.280 nan 0.000 0.464 532 V N 3.895 123.741 119.914 -0.113 0.000 2.398 532 V HA 0.224 4.344 4.120 -0.001 0.000 0.286 532 V C 0.246 176.363 176.094 0.039 0.000 1.026 532 V CA -0.524 61.724 62.300 -0.087 0.000 0.868 532 V CB 1.473 33.157 31.823 -0.231 0.000 0.982 532 V HN 0.835 nan 8.190 nan 0.000 0.443 533 S N 3.557 119.371 115.700 0.191 0.000 2.548 533 S HA 0.920 5.389 4.470 -0.001 0.000 0.286 533 S C -0.609 174.185 174.600 0.323 0.000 1.098 533 S CA -0.529 57.798 58.200 0.211 0.000 0.930 533 S CB 2.241 65.516 63.200 0.125 0.000 1.070 533 S HN 1.253 nan 8.310 nan 0.000 0.480 534 A N 2.047 125.076 122.820 0.348 0.000 2.340 534 A HA 0.715 5.035 4.320 -0.001 0.000 0.297 534 A C -0.489 177.200 177.584 0.175 0.000 1.195 534 A CA -0.713 51.471 52.037 0.244 0.000 0.769 534 A CB 0.785 19.892 19.000 0.179 0.000 1.163 534 A HN 0.816 nan 8.150 nan 0.000 0.472 535 K N 2.509 122.988 120.400 0.133 0.000 2.323 535 K HA 0.254 4.573 4.320 -0.001 0.000 0.259 535 K C -1.241 175.405 176.600 0.078 0.000 0.947 535 K CA -0.583 55.762 56.287 0.096 0.000 0.819 535 K CB 1.128 33.677 32.500 0.083 0.000 1.109 535 K HN 0.666 nan 8.250 nan 0.000 0.429 536 D N 4.747 125.185 120.400 0.062 0.000 2.359 536 D HA 0.029 4.669 4.640 -0.001 0.000 0.250 536 D C 0.673 176.998 176.300 0.041 0.000 1.264 536 D CA 0.269 54.299 54.000 0.049 0.000 0.911 536 D CB 0.849 41.672 40.800 0.040 0.000 1.056 536 D HN 0.497 nan 8.370 nan 0.000 0.499 537 K N 2.363 122.786 120.400 0.039 0.000 2.127 537 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 537 K C 1.628 178.242 176.600 0.023 0.000 1.047 537 K CA 1.301 57.605 56.287 0.029 0.000 0.927 537 K CB -0.117 32.397 32.500 0.023 0.000 0.716 537 K HN 0.519 nan 8.250 nan 0.000 0.450 538 G N 0.407 109.220 108.800 0.022 0.000 2.733 538 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.213 538 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.213 538 G C 1.437 176.348 174.900 0.018 0.000 1.351 538 G CA 1.160 46.270 45.100 0.018 0.000 0.853 538 G HN 0.252 nan 8.290 nan 0.000 0.590 539 T N 0.267 114.833 114.554 0.020 0.000 2.946 539 T HA 0.135 4.485 4.350 -0.001 0.000 0.271 539 T C 1.974 176.687 174.700 0.021 0.000 1.104 539 T CA 1.880 63.992 62.100 0.020 0.000 1.114 539 T CB -0.710 68.171 68.868 0.020 0.000 0.867 539 T HN 1.446 nan 8.240 nan 0.000 0.513 540 G N 0.870 109.685 108.800 0.025 0.000 2.234 540 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.260 540 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.260 540 G C 0.330 175.249 174.900 0.031 0.000 0.987 540 G CA 0.260 45.376 45.100 0.026 0.000 0.625 540 G HN 0.589 nan 8.290 nan 0.000 0.532 541 R N 1.336 121.856 120.500 0.033 0.000 2.537 541 R HA 0.352 4.691 4.340 -0.001 0.000 0.281 541 R C 0.226 176.557 176.300 0.052 0.000 0.988 541 R CA 0.756 56.879 56.100 0.039 0.000 1.077 541 R CB 0.289 30.611 30.300 0.037 0.000 0.932 541 R HN 0.555 nan 8.270 nan 0.000 0.409 542 E N 1.961 122.194 120.200 0.056 0.000 2.343 542 E HA 0.207 4.557 4.350 -0.001 0.000 0.270 542 E C -1.549 175.100 176.600 0.081 0.000 0.895 542 E CA -0.813 55.632 56.400 0.073 0.000 0.767 542 E CB 1.940 31.675 29.700 0.058 0.000 1.248 542 E HN 0.266 nan 8.360 nan 0.000 0.440 543 Q N 2.200 122.076 119.800 0.126 0.000 2.315 543 Q HA 0.264 4.603 4.340 -0.001 0.000 0.273 543 Q C -1.973 174.060 176.000 0.055 0.000 1.053 543 Q CA -0.556 55.324 55.803 0.129 0.000 0.817 543 Q CB 1.659 30.556 28.738 0.266 0.000 1.326 543 Q HN 0.505 nan 8.270 nan 0.000 0.423 544 Q N 3.412 123.094 119.800 -0.196 0.000 2.418 544 Q HA 0.738 5.077 4.340 -0.001 0.000 0.282 544 Q C -1.062 174.600 176.000 -0.563 0.000 1.044 544 Q CA -1.003 54.574 55.803 -0.378 0.000 0.813 544 Q CB 2.013 30.672 28.738 -0.131 0.000 1.428 544 Q HN 0.722 nan 8.270 nan 0.000 0.402 545 I N -1.944 118.246 120.570 -0.633 0.000 3.174 545 I HA 0.878 5.048 4.170 -0.001 0.000 0.313 545 I C -1.368 174.579 176.117 -0.283 0.000 1.155 545 I CA -1.268 59.751 61.300 -0.468 0.000 0.977 545 I CB 2.454 40.118 38.000 -0.561 0.000 1.248 545 I HN 0.465 nan 8.210 nan 0.000 0.453 546 V N 4.432 124.203 119.914 -0.238 0.000 2.709 546 V HA 0.785 4.905 4.120 -0.001 0.000 0.308 546 V C -0.764 175.193 176.094 -0.228 0.000 1.062 546 V CA -0.372 61.763 62.300 -0.275 0.000 0.901 546 V CB 1.785 33.438 31.823 -0.283 0.000 1.003 546 V HN 0.847 nan 8.190 nan 0.000 0.425 547 I N 3.044 123.471 120.570 -0.239 0.000 3.174 547 I HA 0.660 4.829 4.170 -0.001 0.000 0.313 547 I C -0.978 175.051 176.117 -0.145 0.000 1.155 547 I CA -0.697 60.506 61.300 -0.162 0.000 0.977 547 I CB 2.313 40.234 38.000 -0.131 0.000 1.248 547 I HN 0.425 nan 8.210 nan 0.000 0.453 548 Q N 1.688 121.433 119.800 -0.092 0.000 2.425 548 Q HA 0.317 4.657 4.340 -0.001 0.000 0.254 548 Q C 0.421 176.398 176.000 -0.039 0.000 1.032 548 Q CA -0.079 55.685 55.803 -0.065 0.000 0.798 548 Q CB 1.904 30.612 28.738 -0.050 0.000 1.210 548 Q HN 0.987 nan 8.270 nan 0.000 0.491 549 S N 0.354 116.037 115.700 -0.028 0.000 2.414 549 S HA -0.051 4.418 4.470 -0.001 0.000 0.227 549 S C 1.600 176.204 174.600 0.007 0.000 1.022 549 S CA 0.665 58.867 58.200 0.004 0.000 0.958 549 S CB 0.209 63.425 63.200 0.027 0.000 0.797 549 S HN 0.356 nan 8.310 nan 0.000 0.493 550 S N 1.399 117.098 115.700 -0.001 0.000 2.507 550 S HA 0.180 4.649 4.470 -0.001 0.000 0.235 550 S C 1.219 175.817 174.600 -0.004 0.000 0.988 550 S CA 0.574 58.774 58.200 0.000 0.000 0.944 550 S CB -0.505 62.694 63.200 -0.002 0.000 0.762 550 S HN 0.745 nan 8.310 nan 0.000 0.526 551 G N 1.347 110.141 108.800 -0.010 0.000 3.064 551 G HA2 0.506 4.466 3.960 -0.001 0.000 0.286 551 G HA3 0.506 4.466 3.960 -0.001 0.000 0.286 551 G C 0.017 174.913 174.900 -0.006 0.000 0.834 551 G CA -0.265 44.828 45.100 -0.012 0.000 1.856 551 G HN 0.354 nan 8.290 nan 0.000 0.559 552 G N 0.663 109.462 108.800 -0.003 0.000 2.542 552 G HA2 0.495 4.455 3.960 -0.001 0.000 0.311 552 G HA3 0.495 4.455 3.960 -0.001 0.000 0.311 552 G C -0.289 174.610 174.900 -0.002 0.000 1.298 552 G CA -0.916 44.184 45.100 -0.000 0.000 0.973 552 G HN 0.396 nan 8.290 nan 0.000 0.487 553 L N 3.292 124.513 121.223 -0.002 0.000 2.404 553 L HA 0.324 4.663 4.340 -0.001 0.000 0.277 553 L C 0.874 177.743 176.870 -0.001 0.000 1.184 553 L CA 0.172 55.010 54.840 -0.002 0.000 1.013 553 L CB -0.683 41.373 42.059 -0.004 0.000 1.318 553 L HN 0.976 nan 8.230 nan 0.000 0.435 554 S N 0.778 116.478 115.700 -0.000 0.000 3.423 554 S HA -0.201 4.268 4.470 -0.001 0.000 0.847 554 S C 0.609 175.211 174.600 0.002 0.000 1.172 554 S CA 0.413 58.614 58.200 0.001 0.000 0.998 554 S CB -0.069 63.131 63.200 0.000 0.000 0.656 554 S HN 0.694 nan 8.310 nan 0.000 0.293 555 K N 0.952 121.354 120.400 0.003 0.000 2.288 555 K HA -0.064 4.255 4.320 -0.001 0.000 0.201 555 K C 1.476 178.078 176.600 0.004 0.000 1.048 555 K CA 1.326 57.616 56.287 0.004 0.000 0.956 555 K CB -0.287 32.216 32.500 0.005 0.000 0.746 555 K HN 0.602 nan 8.250 nan 0.000 0.461 556 D N 1.309 121.710 120.400 0.002 0.000 2.144 556 D HA -0.155 4.485 4.640 -0.001 0.000 0.199 556 D C 1.252 177.553 176.300 0.002 0.000 0.984 556 D CA 1.164 55.166 54.000 0.002 0.000 0.834 556 D CB -0.026 40.775 40.800 0.001 0.000 0.955 556 D HN 0.233 nan 8.370 nan 0.000 0.465 557 D N 0.288 120.689 120.400 0.002 0.000 2.249 557 D HA 0.032 4.672 4.640 -0.001 0.000 0.205 557 D C 2.332 178.633 176.300 0.002 0.000 0.962 557 D CA 0.027 54.028 54.000 0.002 0.000 0.860 557 D CB 0.360 41.160 40.800 0.000 0.000 0.955 557 D HN 0.244 nan 8.370 nan 0.000 0.505 558 I N 1.042 121.614 120.570 0.004 0.000 2.226 558 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 558 I C 2.360 178.480 176.117 0.006 0.000 1.100 558 I CA 1.065 62.368 61.300 0.006 0.000 1.374 558 I CB 0.077 38.083 38.000 0.009 0.000 1.057 558 I HN -0.160 nan 8.210 nan 0.000 0.413 559 E N 0.885 121.088 120.200 0.005 0.000 2.208 559 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 559 E C 1.759 178.361 176.600 0.002 0.000 0.988 559 E CA 0.959 57.361 56.400 0.004 0.000 0.828 559 E CB -0.064 29.637 29.700 0.003 0.000 0.763 559 E HN 0.320 nan 8.360 nan 0.000 0.478 560 N N -0.492 118.210 118.700 0.003 0.000 2.171 560 N HA -0.050 4.690 4.740 -0.001 0.000 0.184 560 N C 1.594 177.109 175.510 0.008 0.000 1.021 560 N CA 1.123 54.175 53.050 0.004 0.000 0.854 560 N CB -0.137 38.353 38.487 0.005 0.000 0.994 560 N HN 0.241 nan 8.380 nan 0.000 0.426 561 M N -0.232 119.371 119.600 0.006 0.000 2.132 561 M HA -0.089 4.391 4.480 -0.001 0.000 0.263 561 M C 1.819 178.124 176.300 0.008 0.000 1.065 561 M CA 0.970 56.273 55.300 0.004 0.000 1.122 561 M CB -0.127 32.468 32.600 -0.008 0.000 1.365 561 M HN -0.057 nan 8.290 nan 0.000 0.411 562 V N 0.433 120.351 119.914 0.007 0.000 2.407 562 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 562 V C 2.149 178.246 176.094 0.005 0.000 1.055 562 V CA 1.755 64.060 62.300 0.009 0.000 1.049 562 V CB -0.547 31.282 31.823 0.009 0.000 0.662 562 V HN 0.440 nan 8.190 nan 0.000 0.455 563 K N 0.067 120.466 120.400 -0.001 0.000 2.076 563 K HA -0.131 4.188 4.320 -0.001 0.000 0.204 563 K C 2.092 178.679 176.600 -0.023 0.000 1.051 563 K CA 1.358 57.636 56.287 -0.015 0.000 0.949 563 K CB -0.282 32.207 32.500 -0.019 0.000 0.726 563 K HN 0.418 nan 8.250 nan 0.000 0.443 564 N N 1.220 119.925 118.700 0.008 0.000 2.094 564 N HA -0.209 4.531 4.740 -0.001 0.000 0.191 564 N C 1.464 177.033 175.510 0.098 0.000 1.023 564 N CA 1.786 54.873 53.050 0.061 0.000 0.857 564 N CB -0.154 38.395 38.487 0.103 0.000 1.013 564 N HN 0.202 nan 8.380 nan 0.000 0.426 565 A N 0.639 123.497 122.820 0.064 0.000 1.835 565 A HA -0.150 4.170 4.320 -0.001 0.000 0.215 565 A C 2.051 179.659 177.584 0.041 0.000 1.199 565 A CA 1.849 53.925 52.037 0.066 0.000 0.615 565 A CB -1.033 17.989 19.000 0.037 0.000 0.838 565 A HN 0.542 nan 8.150 nan 0.000 0.444 566 E N -0.396 119.807 120.200 0.004 0.000 2.171 566 E HA -0.241 4.109 4.350 -0.001 0.000 0.197 566 E C 2.045 178.608 176.600 -0.060 0.000 0.997 566 E CA 1.486 57.876 56.400 -0.017 0.000 0.810 566 E CB -0.133 29.554 29.700 -0.022 0.000 0.738 566 E HN 0.649 nan 8.360 nan 0.000 0.467 567 K N 0.205 120.527 120.400 -0.130 0.000 2.007 567 K HA -0.117 4.203 4.320 -0.001 0.000 0.206 567 K C 0.843 177.234 176.600 -0.348 0.000 1.047 567 K CA 1.118 57.222 56.287 -0.305 0.000 0.937 567 K CB 0.052 32.256 32.500 -0.494 0.000 0.718 567 K HN 0.152 nan 8.250 nan 0.000 0.438 568 Y N 0.162 120.460 120.300 -0.003 0.000 2.583 568 Y HA 0.273 4.823 4.550 -0.001 0.000 0.294 568 Y C 1.455 177.356 175.900 0.001 0.000 1.170 568 Y CA -0.077 58.022 58.100 -0.002 0.000 1.265 568 Y CB -0.019 38.437 38.460 -0.006 0.000 1.119 568 Y HN 0.156 nan 8.280 nan 0.000 0.522 569 A N 0.068 122.940 122.820 0.087 0.000 1.908 569 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 569 A C 2.117 179.737 177.584 0.059 0.000 1.181 569 A CA 2.196 54.270 52.037 0.063 0.000 0.627 569 A CB -0.192 18.826 19.000 0.031 0.000 0.818 569 A HN 0.381 nan 8.150 nan 0.000 0.445 570 E N -0.446 119.786 120.200 0.053 0.000 2.122 570 E HA -0.084 4.266 4.350 -0.001 0.000 0.190 570 E C 1.954 178.589 176.600 0.058 0.000 0.977 570 E CA 1.129 57.556 56.400 0.045 0.000 0.820 570 E CB -0.203 29.516 29.700 0.031 0.000 0.770 570 E HN 0.704 nan 8.360 nan 0.000 0.462 571 E N 0.099 120.352 120.200 0.089 0.000 2.085 571 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 571 E C 1.101 177.739 176.600 0.062 0.000 0.994 571 E CA 1.519 57.973 56.400 0.090 0.000 0.801 571 E CB -0.007 29.789 29.700 0.160 0.000 0.743 571 E HN 0.202 nan 8.360 nan 0.000 0.453 572 D N 0.010 120.454 120.400 0.073 0.000 2.097 572 D HA -0.169 4.471 4.640 -0.001 0.000 0.197 572 D C 2.145 178.472 176.300 0.044 0.000 0.984 572 D CA 1.557 55.590 54.000 0.054 0.000 0.826 572 D CB -0.236 40.605 40.800 0.068 0.000 0.973 572 D HN 0.324 nan 8.370 nan 0.000 0.460 573 R N 0.482 121.009 120.500 0.045 0.000 2.189 573 R HA 0.053 4.392 4.340 -0.001 0.000 0.223 573 R C 2.075 178.392 176.300 0.029 0.000 1.092 573 R CA 0.869 56.990 56.100 0.036 0.000 0.989 573 R CB -0.166 30.153 30.300 0.032 0.000 0.876 573 R HN 0.046 nan 8.270 nan 0.000 0.457 574 R N 0.816 121.333 120.500 0.029 0.000 2.062 574 R HA 0.002 4.341 4.340 -0.001 0.000 0.229 574 R C 2.135 178.447 176.300 0.019 0.000 1.128 574 R CA 1.560 57.674 56.100 0.023 0.000 0.960 574 R CB -0.112 30.203 30.300 0.024 0.000 0.855 574 R HN 0.211 nan 8.270 nan 0.000 0.432 575 K N 0.807 121.218 120.400 0.020 0.000 2.026 575 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 575 K C 2.055 178.665 176.600 0.018 0.000 1.048 575 K CA 1.590 57.886 56.287 0.014 0.000 0.929 575 K CB 0.038 32.543 32.500 0.009 0.000 0.713 575 K HN -0.152 nan 8.250 nan 0.000 0.439 576 K N 1.238 121.653 120.400 0.024 0.000 2.032 576 K HA -0.216 4.104 4.320 -0.001 0.000 0.209 576 K C 1.879 178.492 176.600 0.021 0.000 1.048 576 K CA 2.114 58.417 56.287 0.027 0.000 0.927 576 K CB -0.058 32.463 32.500 0.036 0.000 0.712 576 K HN 0.356 nan 8.250 nan 0.000 0.441 577 E N -0.232 119.980 120.200 0.019 0.000 2.204 577 E HA -0.244 4.106 4.350 -0.001 0.000 0.194 577 E C 2.093 178.701 176.600 0.013 0.000 0.989 577 E CA 0.950 57.359 56.400 0.015 0.000 0.824 577 E CB -0.155 29.554 29.700 0.015 0.000 0.756 577 E HN 0.269 nan 8.360 nan 0.000 0.477 578 R N 0.923 121.430 120.500 0.012 0.000 2.057 578 R HA -0.060 4.280 4.340 -0.001 0.000 0.229 578 R C 2.205 178.511 176.300 0.009 0.000 1.136 578 R CA 1.382 57.488 56.100 0.010 0.000 0.952 578 R CB -0.348 29.957 30.300 0.009 0.000 0.848 578 R HN 0.124 nan 8.270 nan 0.000 0.430 579 V N 1.620 121.540 119.914 0.010 0.000 2.295 579 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 579 V C 2.200 178.300 176.094 0.010 0.000 1.049 579 V CA 1.906 64.212 62.300 0.010 0.000 1.024 579 V CB -0.446 31.384 31.823 0.012 0.000 0.648 579 V HN 0.386 nan 8.190 nan 0.000 0.447 580 E N 0.115 120.322 120.200 0.012 0.000 2.204 580 E HA -0.158 4.191 4.350 -0.001 0.000 0.195 580 E C 2.294 178.899 176.600 0.009 0.000 0.990 580 E CA 1.350 57.757 56.400 0.011 0.000 0.821 580 E CB -0.349 29.358 29.700 0.012 0.000 0.750 580 E HN 0.595 nan 8.360 nan 0.000 0.477 581 A N 0.709 123.535 122.820 0.009 0.000 1.930 581 A HA -0.095 4.225 4.320 -0.001 0.000 0.217 581 A C 2.536 180.125 177.584 0.008 0.000 1.175 581 A CA 1.067 53.109 52.037 0.008 0.000 0.627 581 A CB -0.361 18.643 19.000 0.008 0.000 0.815 581 A HN 0.132 nan 8.150 nan 0.000 0.443 582 V N 0.820 120.739 119.914 0.008 0.000 2.453 582 V HA -0.198 3.922 4.120 -0.001 0.000 0.247 582 V C 2.172 178.271 176.094 0.008 0.000 1.048 582 V CA 1.944 64.249 62.300 0.008 0.000 1.049 582 V CB -0.997 30.830 31.823 0.006 0.000 0.672 582 V HN 0.505 nan 8.190 nan 0.000 0.457 583 N N -0.083 118.621 118.700 0.007 0.000 2.166 583 N HA -0.154 4.586 4.740 -0.001 0.000 0.186 583 N C 1.724 177.238 175.510 0.006 0.000 1.019 583 N CA 1.664 54.717 53.050 0.005 0.000 0.856 583 N CB -0.380 38.110 38.487 0.006 0.000 0.993 583 N HN 0.463 nan 8.380 nan 0.000 0.426 584 M N 0.344 119.948 119.600 0.008 0.000 2.099 584 M HA -0.044 4.435 4.480 -0.001 0.000 0.262 584 M C 1.899 178.208 176.300 0.014 0.000 1.067 584 M CA 1.369 56.674 55.300 0.010 0.000 1.124 584 M CB -0.040 32.565 32.600 0.008 0.000 1.353 584 M HN 0.161 nan 8.290 nan 0.000 0.410 585 A N 0.220 123.049 122.820 0.014 0.000 1.908 585 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 585 A C 1.854 179.453 177.584 0.026 0.000 1.181 585 A CA 2.104 54.152 52.037 0.018 0.000 0.627 585 A CB -0.924 18.085 19.000 0.014 0.000 0.818 585 A HN 0.678 nan 8.150 nan 0.000 0.445 586 E N -0.948 119.266 120.200 0.023 0.000 2.118 586 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 586 E C 2.144 178.775 176.600 0.051 0.000 0.992 586 E CA 0.842 57.260 56.400 0.030 0.000 0.804 586 E CB -0.318 29.388 29.700 0.011 0.000 0.741 586 E HN 0.636 nan 8.360 nan 0.000 0.458 587 G N 1.025 109.847 108.800 0.038 0.000 2.394 587 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.214 587 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.214 587 G C 1.581 176.527 174.900 0.078 0.000 1.176 587 G CA 0.414 45.547 45.100 0.054 0.000 0.786 587 G HN 0.105 nan 8.290 nan 0.000 0.533 588 I N 0.605 121.204 120.570 0.049 0.000 2.208 588 I HA -0.179 3.990 4.170 -0.001 0.000 0.245 588 I C 2.643 178.786 176.117 0.042 0.000 1.097 588 I CA 0.935 62.258 61.300 0.038 0.000 1.363 588 I CB -0.133 37.882 38.000 0.023 0.000 1.051 588 I HN 0.144 nan 8.210 nan 0.000 0.413 589 I N -0.467 120.134 120.570 0.051 0.000 2.315 589 I HA -0.324 3.845 4.170 -0.001 0.000 0.248 589 I C 2.576 178.728 176.117 0.059 0.000 1.117 589 I CA 1.233 62.560 61.300 0.045 0.000 1.404 589 I CB -0.545 37.481 38.000 0.044 0.000 1.071 589 I HN 0.353 nan 8.210 nan 0.000 0.419 590 H N 0.089 119.159 119.070 0.001 0.000 2.521 590 H HA -0.147 4.409 4.556 0.000 0.000 0.286 590 H C 0.726 176.055 175.328 0.000 0.000 1.034 590 H CA 1.334 57.383 56.048 0.001 0.000 1.278 590 H CB 0.127 29.890 29.762 0.002 0.000 1.386 590 H HN 0.340 nan 8.280 nan 0.000 0.567 591 D N -0.338 120.077 120.400 0.025 0.000 2.424 591 D HA -0.015 4.624 4.640 -0.001 0.000 0.220 591 D C 1.664 177.948 176.300 -0.026 0.000 1.150 591 D CA 0.412 54.410 54.000 -0.003 0.000 0.831 591 D CB 0.281 41.104 40.800 0.038 0.000 0.981 591 D HN 0.356 nan 8.370 nan 0.000 0.500 592 T N -2.419 112.111 114.554 -0.040 0.000 2.788 592 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 592 T C 1.100 175.778 174.700 -0.036 0.000 1.044 592 T CA 0.285 62.366 62.100 -0.031 0.000 1.139 592 T CB -0.460 68.391 68.868 -0.029 0.000 0.867 592 T HN 0.229 nan 8.240 nan 0.000 0.454 593 E N 2.307 122.474 120.200 -0.055 0.000 2.765 593 E HA -0.023 4.327 4.350 -0.001 0.000 0.256 593 E C -0.674 175.907 176.600 -0.031 0.000 0.935 593 E CA 0.022 56.393 56.400 -0.049 0.000 0.954 593 E CB 0.191 29.850 29.700 -0.068 0.000 0.908 593 E HN 0.344 nan 8.360 nan 0.000 0.500 594 T N 5.809 120.349 114.554 -0.024 0.000 2.930 594 T HA 0.146 4.496 4.350 -0.001 0.000 0.306 594 T C -0.111 174.580 174.700 -0.015 0.000 1.045 594 T CA -0.251 61.839 62.100 -0.016 0.000 1.134 594 T CB 0.668 69.528 68.868 -0.014 0.000 0.961 594 T HN 0.313 nan 8.240 nan 0.000 0.545 595 K N 2.560 122.953 120.400 -0.011 0.000 2.281 595 K HA 0.682 5.001 4.320 -0.001 0.000 0.242 595 K C -0.642 175.954 176.600 -0.007 0.000 0.971 595 K CA -0.822 55.460 56.287 -0.009 0.000 0.834 595 K CB 2.269 34.765 32.500 -0.007 0.000 1.181 595 K HN 0.514 nan 8.250 nan 0.000 0.435 596 M N 1.197 120.793 119.600 -0.006 0.000 2.457 596 M HA 0.293 4.773 4.480 -0.001 0.000 0.300 596 M C -0.213 176.084 176.300 -0.003 0.000 1.141 596 M CA -0.632 54.666 55.300 -0.005 0.000 0.901 596 M CB 2.646 35.243 32.600 -0.005 0.000 1.687 596 M HN 0.448 nan 8.290 nan 0.000 0.449 597 E N 0.000 120.198 120.200 -0.003 0.000 2.725 597 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 597 E CA 0.000 56.398 56.400 -0.002 0.000 0.976 597 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 597 E HN 0.000 nan 8.360 nan 0.000 0.440