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 1m08_1_B DATA FIRST_RESID 446 DATA SEQUENCE MRNKPGKATG KGKPVNNKWL NNAGKDLGSP VPDRIANKLR DKEFKSFDDF DATA SEQUENCE RKKFWEEVSK DPELSKQFSR NNNDRMKVGK APKTRTQDVS GKRTSFELHH DATA SEQUENCE EKPISQNGGV YDMDNISVVT PKRHIDIHRG K 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 446 M HA 0.000 nan 4.480 nan 0.000 0.227 446 M C 0.000 176.258 176.300 -0.069 0.000 1.140 446 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 446 M CB 0.000 32.591 32.600 -0.014 0.000 1.302 447 R N 1.443 121.869 120.500 -0.124 0.000 2.328 447 R HA 0.083 4.421 4.340 -0.003 0.000 0.207 447 R C -0.110 176.234 176.300 0.074 0.000 1.056 447 R CA 1.992 58.028 56.100 -0.106 0.000 1.016 447 R CB -0.608 29.593 30.300 -0.165 0.000 0.872 447 R HN 0.769 nan 8.270 nan 0.000 0.471 448 N N -0.302 118.441 118.700 0.071 0.000 2.203 448 N HA 0.091 4.829 4.740 -0.003 0.000 0.207 448 N C -0.855 174.734 175.510 0.132 0.000 1.130 448 N CA -0.216 52.902 53.050 0.113 0.000 0.861 448 N CB 0.592 39.123 38.487 0.074 0.000 1.005 448 N HN 0.143 nan 8.380 nan 0.000 0.507 449 K N 1.389 121.878 120.400 0.148 0.000 2.203 449 K HA 0.389 4.707 4.320 -0.003 0.000 0.251 449 K C -2.591 174.163 176.600 0.256 0.000 0.944 449 K CA -2.043 54.337 56.287 0.156 0.000 0.829 449 K CB 1.604 34.167 32.500 0.106 0.000 1.125 449 K HN -0.136 nan 8.250 nan 0.000 0.430 450 P HA 0.067 nan 4.420 nan 0.000 0.269 450 P C -0.287 177.112 177.300 0.165 0.000 1.217 450 P CA 0.010 63.210 63.100 0.166 0.000 0.783 450 P CB 0.779 32.523 31.700 0.073 0.000 0.898 451 G N 0.246 109.017 108.800 -0.048 0.000 2.451 451 G HA2 0.390 4.348 3.960 -0.003 0.000 0.292 451 G HA3 0.390 4.348 3.960 -0.003 0.000 0.292 451 G C -1.851 172.859 174.900 -0.316 0.000 1.427 451 G CA -0.753 44.295 45.100 -0.087 0.000 0.792 451 G HN 0.373 nan 8.290 nan 0.000 0.498 452 K N 0.073 120.405 120.400 -0.113 0.000 2.182 452 K HA 0.681 4.999 4.320 -0.003 0.000 0.262 452 K C 0.201 176.845 176.600 0.074 0.000 0.957 452 K CA -0.441 55.812 56.287 -0.057 0.000 0.842 452 K CB 2.148 34.633 32.500 -0.024 0.000 1.099 452 K HN 0.741 nan 8.250 nan 0.000 0.438 453 A N 2.073 125.025 122.820 0.220 0.000 2.440 453 A HA 0.355 4.673 4.320 -0.003 0.000 0.251 453 A C 0.175 177.868 177.584 0.181 0.000 1.089 453 A CA -0.004 52.199 52.037 0.276 0.000 0.779 453 A CB 0.068 19.380 19.000 0.520 0.000 1.022 453 A HN 0.779 nan 8.150 nan 0.000 0.492 454 T N -0.974 113.664 114.554 0.140 0.000 2.838 454 T HA 0.889 5.237 4.350 -0.003 0.000 0.292 454 T C 0.007 174.760 174.700 0.090 0.000 1.113 454 T CA -0.201 61.958 62.100 0.099 0.000 1.008 454 T CB 1.404 70.317 68.868 0.075 0.000 1.259 454 T HN 2.575 nan 8.240 nan 0.000 0.520 455 G N 0.524 109.366 108.800 0.069 0.000 2.617 455 G HA2 0.094 4.052 3.960 -0.003 0.000 0.686 455 G HA3 0.094 4.052 3.960 -0.003 0.000 0.686 455 G C -0.081 174.855 174.900 0.060 0.000 1.214 455 G CA 0.075 45.211 45.100 0.061 0.000 0.796 455 G HN 1.138 nan 8.290 nan 0.000 0.654 456 K N 0.538 120.966 120.400 0.047 0.000 2.348 456 K HA 0.534 4.851 4.320 -0.003 0.000 0.194 456 K C 1.402 178.025 176.600 0.037 0.000 1.052 456 K CA 1.323 57.633 56.287 0.038 0.000 1.004 456 K CB 0.402 32.918 32.500 0.027 0.000 0.873 456 K HN 2.651 nan 8.250 nan 0.000 0.523 457 G N 1.066 109.895 108.800 0.048 0.000 2.642 457 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.231 457 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.231 457 G C -1.274 173.647 174.900 0.035 0.000 1.338 457 G CA -0.062 45.069 45.100 0.051 0.000 0.883 457 G HN 0.321 nan 8.290 nan 0.000 0.570 458 K N 0.786 121.202 120.400 0.027 0.000 2.508 458 K HA 0.580 4.898 4.320 -0.003 0.000 0.260 458 K C -2.594 174.003 176.600 -0.005 0.000 0.949 458 K CA -1.585 54.716 56.287 0.022 0.000 0.834 458 K CB 3.116 35.646 32.500 0.050 0.000 1.365 458 K HN 0.475 nan 8.250 nan 0.000 0.437 459 P HA 0.056 nan 4.420 nan 0.000 0.272 459 P C -0.739 176.554 177.300 -0.013 0.000 1.223 459 P CA -0.351 62.736 63.100 -0.023 0.000 0.784 459 P CB 0.813 32.508 31.700 -0.009 0.000 0.923 460 V N -1.063 118.827 119.914 -0.040 0.000 3.160 460 V HA 0.643 4.761 4.120 -0.003 0.000 0.310 460 V C -0.249 175.846 176.094 0.002 0.000 1.181 460 V CA -0.962 61.335 62.300 -0.005 0.000 1.047 460 V CB 1.695 33.471 31.823 -0.079 0.000 1.068 460 V HN 0.659 nan 8.190 nan 0.000 0.441 461 N N 0.335 119.062 118.700 0.045 0.000 3.084 461 N HA 0.285 5.023 4.740 -0.003 0.000 0.336 461 N C 0.398 175.936 175.510 0.047 0.000 1.391 461 N CA -0.265 52.806 53.050 0.034 0.000 0.712 461 N CB 0.073 38.582 38.487 0.036 0.000 1.248 461 N HN 0.755 nan 8.380 nan 0.000 0.545 462 N N -0.917 117.806 118.700 0.037 0.000 2.370 462 N HA 0.062 4.800 4.740 -0.003 0.000 0.198 462 N C -0.618 174.910 175.510 0.030 0.000 1.156 462 N CA 0.150 53.219 53.050 0.031 0.000 0.839 462 N CB 0.131 38.626 38.487 0.013 0.000 0.989 462 N HN 0.248 nan 8.380 nan 0.000 0.468 463 K N 0.061 120.496 120.400 0.058 0.000 3.239 463 K HA 0.018 4.336 4.320 -0.003 0.000 0.204 463 K C 0.152 176.815 176.600 0.104 0.000 1.126 463 K CA -0.525 55.785 56.287 0.038 0.000 0.948 463 K CB -0.171 32.342 32.500 0.022 0.000 0.818 463 K HN 0.195 nan 8.250 nan 0.000 0.480 464 W N 1.502 122.766 121.300 -0.061 0.000 2.315 464 W HA -0.190 4.469 4.660 -0.002 0.000 0.323 464 W C 0.745 177.247 176.519 -0.029 0.000 1.233 464 W CA 1.520 58.850 57.345 -0.024 0.000 1.267 464 W CB -0.225 29.246 29.460 0.018 0.000 1.160 464 W HN 0.178 nan 8.180 nan 0.000 0.474 465 L N 2.632 123.670 121.223 -0.309 0.000 2.672 465 L HA -0.027 4.311 4.340 -0.003 0.000 0.236 465 L C 2.127 178.871 176.870 -0.210 0.000 1.186 465 L CA 0.332 54.861 54.840 -0.519 0.000 0.977 465 L CB -1.351 40.214 42.059 -0.823 0.000 1.203 465 L HN 0.211 nan 8.230 nan 0.000 0.448 466 N N 0.852 119.492 118.700 -0.101 0.000 2.036 466 N HA -0.255 4.483 4.740 -0.003 0.000 0.195 466 N C 0.832 176.334 175.510 -0.013 0.000 1.037 466 N CA 1.743 54.771 53.050 -0.036 0.000 0.855 466 N CB -0.513 37.971 38.487 -0.005 0.000 1.033 466 N HN 0.303 nan 8.380 nan 0.000 0.423 467 N N 0.612 119.305 118.700 -0.012 0.000 2.327 467 N HA 0.249 4.987 4.740 -0.003 0.000 0.231 467 N C 0.746 176.260 175.510 0.006 0.000 1.130 467 N CA 0.367 53.420 53.050 0.005 0.000 0.845 467 N CB 0.468 38.965 38.487 0.016 0.000 1.073 467 N HN 0.455 nan 8.380 nan 0.000 0.496 468 A N 0.148 122.973 122.820 0.008 0.000 2.067 468 A HA 0.044 4.362 4.320 -0.003 0.000 0.219 468 A C 2.015 179.647 177.584 0.080 0.000 1.158 468 A CA 1.345 53.415 52.037 0.055 0.000 0.661 468 A CB -0.388 18.708 19.000 0.161 0.000 0.801 468 A HN 0.320 nan 8.150 nan 0.000 0.452 469 G N -0.402 108.434 108.800 0.060 0.000 3.141 469 G HA2 0.305 4.263 3.960 -0.003 0.000 0.218 469 G HA3 0.305 4.263 3.960 -0.003 0.000 0.218 469 G C 0.412 175.320 174.900 0.012 0.000 1.170 469 G CA 0.398 45.518 45.100 0.034 0.000 0.769 469 G HN 0.704 nan 8.290 nan 0.000 0.546 470 K N -0.407 119.998 120.400 0.009 0.000 2.512 470 K HA 0.492 4.810 4.320 -0.003 0.000 0.263 470 K C -0.612 175.985 176.600 -0.005 0.000 0.966 470 K CA -0.659 55.627 56.287 -0.001 0.000 0.851 470 K CB 2.019 34.521 32.500 0.003 0.000 1.395 470 K HN -0.095 nan 8.250 nan 0.000 0.440 471 D N 0.281 120.673 120.400 -0.012 0.000 3.452 471 D HA -0.286 4.352 4.640 -0.003 0.000 0.164 471 D C 0.813 177.098 176.300 -0.025 0.000 1.074 471 D CA 1.899 55.892 54.000 -0.013 0.000 1.069 471 D CB -0.561 40.240 40.800 0.003 0.000 0.527 471 D HN 0.623 nan 8.370 nan 0.000 0.558 472 L N 1.575 122.797 121.223 -0.002 0.000 2.611 472 L HA 0.340 4.678 4.340 -0.003 0.000 0.229 472 L C 1.674 178.554 176.870 0.018 0.000 1.137 472 L CA 0.631 55.476 54.840 0.008 0.000 0.901 472 L CB -0.460 41.634 42.059 0.059 0.000 1.098 472 L HN 0.721 nan 8.230 nan 0.000 0.456 473 G N -0.088 108.718 108.800 0.010 0.000 2.512 473 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.240 473 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.240 473 G C -0.286 174.632 174.900 0.030 0.000 1.246 473 G CA -0.291 44.818 45.100 0.013 0.000 0.919 473 G HN 0.194 nan 8.290 nan 0.000 0.577 474 S N 3.500 119.207 115.700 0.012 0.000 2.489 474 S HA 0.724 5.192 4.470 -0.003 0.000 0.291 474 S C -1.929 172.804 174.600 0.222 0.000 1.151 474 S CA -0.444 57.801 58.200 0.075 0.000 1.082 474 S CB 2.273 65.373 63.200 -0.168 0.000 1.019 474 S HN 0.763 nan 8.310 nan 0.000 0.492 475 P HA 0.204 nan 4.420 nan 0.000 0.275 475 P C -0.643 176.907 177.300 0.415 0.000 1.266 475 P CA -0.484 62.781 63.100 0.275 0.000 0.793 475 P CB 0.473 32.283 31.700 0.184 0.000 1.074 476 V N 2.446 122.525 119.914 0.276 0.000 2.521 476 V HA 0.099 4.217 4.120 -0.003 0.000 0.286 476 V C -1.904 174.250 176.094 0.100 0.000 1.034 476 V CA -1.208 61.273 62.300 0.301 0.000 1.045 476 V CB 0.018 31.994 31.823 0.256 0.000 0.974 476 V HN 0.547 nan 8.190 nan 0.000 0.480 477 P HA 0.054 nan 4.420 nan 0.000 0.267 477 P C 0.228 177.441 177.300 -0.145 0.000 1.205 477 P CA -0.110 62.816 63.100 -0.290 0.000 0.765 477 P CB 0.465 31.791 31.700 -0.623 0.000 0.828 478 D N 4.076 124.418 120.400 -0.098 0.000 2.158 478 D HA -0.222 4.416 4.640 -0.003 0.000 0.197 478 D C 1.337 177.590 176.300 -0.078 0.000 0.995 478 D CA 1.614 55.581 54.000 -0.055 0.000 0.846 478 D CB -0.525 40.252 40.800 -0.038 0.000 0.941 478 D HN 0.330 nan 8.370 nan 0.000 0.456 479 R N -0.225 120.199 120.500 -0.127 0.000 2.120 479 R HA -0.018 4.320 4.340 -0.003 0.000 0.234 479 R C 2.188 178.401 176.300 -0.146 0.000 1.123 479 R CA 0.751 56.773 56.100 -0.130 0.000 0.975 479 R CB -0.159 30.047 30.300 -0.157 0.000 0.866 479 R HN 0.295 nan 8.270 nan 0.000 0.446 480 I N 0.394 120.845 120.570 -0.199 0.000 2.333 480 I HA -0.105 4.063 4.170 -0.003 0.000 0.246 480 I C 2.483 178.550 176.117 -0.083 0.000 1.106 480 I CA 0.926 62.094 61.300 -0.220 0.000 1.411 480 I CB -1.238 36.530 38.000 -0.387 0.000 1.082 480 I HN 0.075 nan 8.210 nan 0.000 0.420 481 A N 1.208 124.015 122.820 -0.022 0.000 1.972 481 A HA -0.203 4.115 4.320 -0.003 0.000 0.219 481 A C 2.025 179.631 177.584 0.036 0.000 1.169 481 A CA 1.584 53.654 52.037 0.055 0.000 0.635 481 A CB -0.653 18.384 19.000 0.063 0.000 0.810 481 A HN 0.402 nan 8.150 nan 0.000 0.446 482 N N 0.129 118.827 118.700 -0.004 0.000 2.149 482 N HA -0.120 4.617 4.740 -0.003 0.000 0.188 482 N C 1.503 177.014 175.510 0.002 0.000 1.019 482 N CA 1.239 54.287 53.050 -0.003 0.000 0.857 482 N CB -0.171 38.302 38.487 -0.024 0.000 0.997 482 N HN 0.372 nan 8.380 nan 0.000 0.426 483 K N 0.603 120.996 120.400 -0.012 0.000 2.167 483 K HA 0.134 4.452 4.320 -0.003 0.000 0.203 483 K C 2.009 178.635 176.600 0.044 0.000 1.052 483 K CA 0.391 56.674 56.287 -0.006 0.000 0.956 483 K CB -0.082 32.391 32.500 -0.046 0.000 0.735 483 K HN 0.262 nan 8.250 nan 0.000 0.451 484 L N 0.122 121.400 121.223 0.092 0.000 2.354 484 L HA 0.132 4.470 4.340 -0.003 0.000 0.212 484 L C 1.265 178.282 176.870 0.246 0.000 1.091 484 L CA -0.202 54.773 54.840 0.226 0.000 0.828 484 L CB -0.154 42.088 42.059 0.305 0.000 0.973 484 L HN 0.034 nan 8.230 nan 0.000 0.461 485 R N 1.472 122.071 120.500 0.165 0.000 2.523 485 R HA -0.146 4.192 4.340 -0.003 0.000 0.281 485 R C 0.151 176.507 176.300 0.093 0.000 0.969 485 R CA 0.827 57.007 56.100 0.134 0.000 1.093 485 R CB 0.077 30.427 30.300 0.084 0.000 0.917 485 R HN 0.221 nan 8.270 nan 0.000 0.408 486 D N 0.663 121.114 120.400 0.084 0.000 2.946 486 D HA -0.184 4.454 4.640 -0.003 0.000 0.202 486 D C -0.712 175.576 176.300 -0.019 0.000 1.068 486 D CA 1.381 55.399 54.000 0.030 0.000 1.011 486 D CB -0.467 40.340 40.800 0.012 0.000 1.105 486 D HN 0.596 nan 8.370 nan 0.000 0.425 487 K N 0.781 121.174 120.400 -0.012 0.000 2.154 487 K HA 0.268 4.586 4.320 -0.003 0.000 0.264 487 K C 0.657 176.976 176.600 -0.469 0.000 1.008 487 K CA -0.276 55.876 56.287 -0.225 0.000 0.937 487 K CB 1.117 33.461 32.500 -0.261 0.000 1.002 487 K HN -0.027 nan 8.250 nan 0.000 0.469 488 E N 1.575 121.400 120.200 -0.626 0.000 2.231 488 E HA 0.329 4.677 4.350 -0.003 0.000 0.277 488 E C -0.901 175.093 176.600 -1.010 0.000 0.999 488 E CA -0.281 55.759 56.400 -0.600 0.000 0.827 488 E CB 0.919 30.431 29.700 -0.313 0.000 1.101 488 E HN 0.257 nan 8.360 nan 0.000 0.393 489 F N 1.041 120.868 119.950 -0.204 0.000 2.588 489 F HA 0.277 4.803 4.527 -0.003 0.000 0.310 489 F C 1.316 177.081 175.800 -0.058 0.000 1.082 489 F CA -0.879 57.053 58.000 -0.113 0.000 0.929 489 F CB 1.271 40.209 39.000 -0.103 0.000 1.254 489 F HN 0.120 nan 8.300 nan 0.000 0.455 490 K N 0.542 121.065 120.400 0.205 0.000 2.103 490 K HA 0.063 4.381 4.320 -0.003 0.000 0.204 490 K C 0.414 177.174 176.600 0.268 0.000 1.052 490 K CA 0.873 57.264 56.287 0.174 0.000 0.945 490 K CB -0.138 32.443 32.500 0.135 0.000 0.722 490 K HN 0.711 nan 8.250 nan 0.000 0.443 491 S N -1.921 114.005 115.700 0.377 0.000 2.615 491 S HA 0.274 4.742 4.470 -0.003 0.000 0.269 491 S C 0.377 175.305 174.600 0.545 0.000 1.161 491 S CA -0.855 57.603 58.200 0.430 0.000 0.817 491 S CB 0.237 63.599 63.200 0.268 0.000 1.131 491 S HN -0.003 nan 8.310 nan 0.000 0.467 492 F N 1.595 121.702 119.950 0.261 0.000 2.216 492 F HA 0.006 4.532 4.527 -0.003 0.000 0.300 492 F C 1.849 177.802 175.800 0.255 0.000 1.085 492 F CA 2.114 60.217 58.000 0.172 0.000 1.326 492 F CB -0.410 38.568 39.000 -0.037 0.000 1.027 492 F HN 0.867 nan 8.300 nan 0.000 0.497 493 D N -0.115 120.394 120.400 0.181 0.000 2.144 493 D HA -0.232 4.406 4.640 -0.003 0.000 0.199 493 D C 1.893 178.231 176.300 0.062 0.000 0.984 493 D CA 1.595 55.651 54.000 0.093 0.000 0.834 493 D CB -0.322 40.565 40.800 0.143 0.000 0.955 493 D HN 0.363 nan 8.370 nan 0.000 0.465 494 D N -1.232 119.258 120.400 0.150 0.000 2.117 494 D HA -0.187 4.451 4.640 -0.003 0.000 0.198 494 D C 1.823 178.188 176.300 0.109 0.000 0.982 494 D CA 0.714 54.820 54.000 0.176 0.000 0.828 494 D CB -0.455 40.510 40.800 0.274 0.000 0.967 494 D HN 0.294 nan 8.370 nan 0.000 0.464 495 F N 1.281 121.141 119.950 -0.150 0.000 2.102 495 F HA -0.092 4.433 4.527 -0.004 0.000 0.298 495 F C 2.433 177.962 175.800 -0.452 0.000 1.105 495 F CA 1.764 59.408 58.000 -0.594 0.000 1.239 495 F CB -0.350 38.289 39.000 -0.601 0.000 0.991 495 F HN -0.153 nan 8.300 nan 0.000 0.474 496 R N 0.648 120.897 120.500 -0.417 0.000 2.103 496 R HA -0.202 4.136 4.340 -0.003 0.000 0.242 496 R C 2.208 178.460 176.300 -0.079 0.000 1.142 496 R CA 2.091 57.987 56.100 -0.340 0.000 0.960 496 R CB -0.230 29.956 30.300 -0.189 0.000 0.858 496 R HN 0.300 nan 8.270 nan 0.000 0.439 497 K N 0.177 120.569 120.400 -0.013 0.000 2.025 497 K HA -0.107 4.211 4.320 -0.003 0.000 0.207 497 K C 2.145 178.761 176.600 0.027 0.000 1.049 497 K CA 1.648 57.986 56.287 0.084 0.000 0.933 497 K CB -0.035 32.510 32.500 0.075 0.000 0.714 497 K HN 0.182 nan 8.250 nan 0.000 0.438 498 K N 0.212 120.572 120.400 -0.068 0.000 2.148 498 K HA -0.124 4.194 4.320 -0.003 0.000 0.204 498 K C 1.992 178.456 176.600 -0.227 0.000 1.050 498 K CA 1.080 57.319 56.287 -0.080 0.000 0.942 498 K CB -0.178 32.352 32.500 0.050 0.000 0.724 498 K HN 0.084 nan 8.250 nan 0.000 0.446 499 F N 0.385 119.948 119.950 -0.644 0.000 2.075 499 F HA -0.208 4.317 4.527 -0.003 0.000 0.297 499 F C 1.663 177.145 175.800 -0.530 0.000 1.113 499 F CA 1.507 59.031 58.000 -0.794 0.000 1.218 499 F CB -0.381 37.904 39.000 -1.192 0.000 0.984 499 F HN 0.028 nan 8.300 nan 0.000 0.472 500 W N 1.002 122.301 121.300 -0.002 0.000 2.374 500 W HA -0.104 4.554 4.660 -0.004 0.000 0.288 500 W C 2.463 178.870 176.519 -0.187 0.000 1.218 500 W CA 1.209 58.501 57.345 -0.087 0.000 1.245 500 W CB -0.444 29.035 29.460 0.031 0.000 1.126 500 W HN 0.093 nan 8.180 nan 0.000 0.545 501 E N 0.247 120.470 120.200 0.038 0.000 2.051 501 E HA -0.221 4.127 4.350 -0.003 0.000 0.192 501 E C 2.056 178.596 176.600 -0.101 0.000 0.991 501 E CA 1.195 57.584 56.400 -0.018 0.000 0.799 501 E CB -0.106 29.585 29.700 -0.014 0.000 0.748 501 E HN 0.127 nan 8.360 nan 0.000 0.449 502 E N 0.259 120.340 120.200 -0.198 0.000 2.118 502 E HA -0.150 4.197 4.350 -0.003 0.000 0.195 502 E C 2.210 178.643 176.600 -0.278 0.000 0.992 502 E CA 0.576 56.830 56.400 -0.243 0.000 0.804 502 E CB -0.254 29.247 29.700 -0.331 0.000 0.741 502 E HN 0.116 nan 8.360 nan 0.000 0.458 503 V N 1.668 121.367 119.914 -0.359 0.000 2.343 503 V HA -0.267 3.851 4.120 -0.003 0.000 0.247 503 V C 2.476 178.489 176.094 -0.134 0.000 1.051 503 V CA 2.060 64.190 62.300 -0.284 0.000 1.036 503 V CB -0.803 30.909 31.823 -0.185 0.000 0.654 503 V HN 0.340 nan 8.190 nan 0.000 0.451 504 S N -0.276 115.370 115.700 -0.090 0.000 2.447 504 S HA -0.174 4.294 4.470 -0.003 0.000 0.233 504 S C 1.792 176.363 174.600 -0.048 0.000 1.006 504 S CA 1.151 59.317 58.200 -0.056 0.000 0.957 504 S CB -0.387 62.791 63.200 -0.038 0.000 0.773 504 S HN 0.651 nan 8.310 nan 0.000 0.507 505 K N 0.974 121.332 120.400 -0.071 0.000 2.365 505 K HA 0.114 4.432 4.320 -0.003 0.000 0.197 505 K C 0.342 176.903 176.600 -0.064 0.000 1.042 505 K CA 0.436 56.686 56.287 -0.062 0.000 0.987 505 K CB 0.000 32.458 32.500 -0.070 0.000 0.779 505 K HN 0.382 nan 8.250 nan 0.000 0.484 506 D N 1.183 121.532 120.400 -0.085 0.000 2.316 506 D HA 0.066 4.704 4.640 -0.003 0.000 0.245 506 D C -2.079 174.198 176.300 -0.039 0.000 1.171 506 D CA -2.232 51.719 54.000 -0.081 0.000 0.856 506 D CB 1.678 42.397 40.800 -0.135 0.000 1.090 506 D HN -0.159 nan 8.370 nan 0.000 0.476 507 P HA -0.144 nan 4.420 nan 0.000 0.216 507 P C 1.025 178.331 177.300 0.011 0.000 1.153 507 P CA 0.965 64.063 63.100 -0.003 0.000 0.858 507 P CB 0.446 32.141 31.700 -0.009 0.000 0.789 508 E N -0.668 119.527 120.200 -0.008 0.000 2.106 508 E HA -0.093 4.255 4.350 -0.003 0.000 0.192 508 E C 2.117 178.737 176.600 0.033 0.000 0.984 508 E CA 0.996 57.396 56.400 0.001 0.000 0.806 508 E CB -0.784 28.900 29.700 -0.027 0.000 0.750 508 E HN 0.323 nan 8.360 nan 0.000 0.458 509 L N 0.947 122.185 121.223 0.024 0.000 2.068 509 L HA -0.098 4.240 4.340 -0.003 0.000 0.204 509 L C 2.635 179.691 176.870 0.310 0.000 1.076 509 L CA 1.234 56.149 54.840 0.125 0.000 0.753 509 L CB -0.681 41.363 42.059 -0.025 0.000 0.910 509 L HN 0.104 nan 8.230 nan 0.000 0.439 510 S N 1.261 117.074 115.700 0.189 0.000 2.387 510 S HA -0.263 4.205 4.470 -0.003 0.000 0.230 510 S C 1.841 176.609 174.600 0.280 0.000 1.035 510 S CA 1.612 59.947 58.200 0.225 0.000 1.014 510 S CB -0.629 62.621 63.200 0.083 0.000 0.836 510 S HN 0.558 nan 8.310 nan 0.000 0.466 511 K N 1.062 121.566 120.400 0.173 0.000 2.442 511 K HA -0.010 4.308 4.320 -0.003 0.000 0.198 511 K C 1.785 178.451 176.600 0.110 0.000 1.042 511 K CA 1.095 57.455 56.287 0.121 0.000 0.958 511 K CB -0.335 32.205 32.500 0.066 0.000 0.766 511 K HN 0.483 nan 8.250 nan 0.000 0.474 512 Q N 0.039 119.923 119.800 0.141 0.000 2.403 512 Q HA 0.146 4.484 4.340 -0.003 0.000 0.203 512 Q C -0.585 175.212 176.000 -0.339 0.000 0.932 512 Q CA 0.197 55.943 55.803 -0.095 0.000 0.945 512 Q CB 0.093 28.733 28.738 -0.162 0.000 1.045 512 Q HN 0.244 nan 8.270 nan 0.000 0.511 513 F N -0.233 119.756 119.950 0.064 0.000 2.579 513 F HA 0.278 4.803 4.527 -0.003 0.000 0.324 513 F C 0.704 176.527 175.800 0.039 0.000 1.058 513 F CA -1.324 56.709 58.000 0.054 0.000 0.944 513 F CB 1.258 40.295 39.000 0.063 0.000 1.245 513 F HN -0.193 nan 8.300 nan 0.000 0.477 514 S N 0.583 116.414 115.700 0.219 0.000 2.608 514 S HA 0.229 4.697 4.470 -0.003 0.000 0.261 514 S C 1.195 175.866 174.600 0.118 0.000 1.314 514 S CA -0.601 57.675 58.200 0.126 0.000 0.992 514 S CB 1.227 64.483 63.200 0.092 0.000 0.935 514 S HN 0.740 nan 8.310 nan 0.000 0.564 515 R N 1.718 122.263 120.500 0.074 0.000 2.083 515 R HA -0.173 4.165 4.340 -0.003 0.000 0.237 515 R C 1.990 178.317 176.300 0.045 0.000 1.137 515 R CA 2.383 58.516 56.100 0.055 0.000 0.951 515 R CB -1.631 28.692 30.300 0.037 0.000 0.851 515 R HN 0.865 nan 8.270 nan 0.000 0.434 516 N N 0.049 118.774 118.700 0.042 0.000 2.104 516 N HA -0.162 4.576 4.740 -0.003 0.000 0.190 516 N C 1.312 176.835 175.510 0.023 0.000 1.024 516 N CA 1.904 54.970 53.050 0.027 0.000 0.853 516 N CB -0.314 38.188 38.487 0.025 0.000 1.008 516 N HN 0.304 nan 8.380 nan 0.000 0.424 517 N N 0.179 118.911 118.700 0.054 0.000 2.188 517 N HA -0.056 4.682 4.740 -0.003 0.000 0.184 517 N C 1.140 176.631 175.510 -0.031 0.000 1.018 517 N CA 0.779 53.847 53.050 0.032 0.000 0.858 517 N CB -0.504 38.075 38.487 0.153 0.000 0.989 517 N HN 0.425 nan 8.380 nan 0.000 0.426 518 N N 0.693 119.403 118.700 0.016 0.000 2.120 518 N HA -0.108 4.630 4.740 -0.003 0.000 0.188 518 N C 0.954 176.449 175.510 -0.026 0.000 1.024 518 N CA 0.995 54.036 53.050 -0.016 0.000 0.852 518 N CB 0.006 38.513 38.487 0.033 0.000 1.003 518 N HN 0.145 nan 8.380 nan 0.000 0.424 519 D N 0.447 120.841 120.400 -0.010 0.000 2.133 519 D HA -0.138 4.500 4.640 -0.003 0.000 0.195 519 D C 1.901 178.185 176.300 -0.027 0.000 0.997 519 D CA 1.035 55.028 54.000 -0.012 0.000 0.840 519 D CB -0.056 40.741 40.800 -0.005 0.000 0.947 519 D HN 0.279 nan 8.370 nan 0.000 0.452 520 R N -0.312 120.160 120.500 -0.047 0.000 2.066 520 R HA 0.034 4.372 4.340 -0.003 0.000 0.232 520 R C 2.506 178.762 176.300 -0.074 0.000 1.131 520 R CA 0.922 56.981 56.100 -0.068 0.000 0.955 520 R CB -0.230 30.007 30.300 -0.105 0.000 0.851 520 R HN 0.249 nan 8.270 nan 0.000 0.432 521 M N 0.502 120.046 119.600 -0.094 0.000 2.229 521 M HA -0.125 4.353 4.480 -0.003 0.000 0.264 521 M C 2.175 178.479 176.300 0.007 0.000 1.063 521 M CA 1.262 56.541 55.300 -0.035 0.000 1.114 521 M CB -0.177 32.391 32.600 -0.055 0.000 1.387 521 M HN -0.118 nan 8.290 nan 0.000 0.420 522 K N 1.368 121.760 120.400 -0.015 0.000 2.160 522 K HA -0.128 4.190 4.320 -0.003 0.000 0.206 522 K C 1.140 177.744 176.600 0.005 0.000 1.047 522 K CA 1.475 57.758 56.287 -0.006 0.000 0.930 522 K CB -0.377 32.118 32.500 -0.008 0.000 0.720 522 K HN 0.384 nan 8.250 nan 0.000 0.450 523 V N -3.152 116.766 119.914 0.007 0.000 3.099 523 V HA 0.481 4.599 4.120 -0.003 0.000 0.356 523 V C 0.828 176.941 176.094 0.032 0.000 1.364 523 V CA 0.043 62.352 62.300 0.015 0.000 1.229 523 V CB -0.382 31.445 31.823 0.007 0.000 1.227 523 V HN 0.341 nan 8.190 nan 0.000 0.493 524 G N 0.590 109.424 108.800 0.057 0.000 2.148 524 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.254 524 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.254 524 G C 0.132 175.101 174.900 0.115 0.000 0.981 524 G CA 0.576 45.743 45.100 0.112 0.000 0.670 524 G HN 0.649 nan 8.290 nan 0.000 0.528 525 K N 0.374 120.782 120.400 0.014 0.000 2.130 525 K HA 0.694 5.012 4.320 -0.003 0.000 0.268 525 K C 0.649 177.035 176.600 -0.357 0.000 0.983 525 K CA -0.075 56.159 56.287 -0.088 0.000 0.893 525 K CB 1.679 34.132 32.500 -0.079 0.000 1.066 525 K HN 0.445 nan 8.250 nan 0.000 0.450 526 A N 4.130 126.610 122.820 -0.567 0.000 2.425 526 A HA 0.245 4.563 4.320 -0.003 0.000 0.249 526 A C -2.066 175.115 177.584 -0.672 0.000 1.084 526 A CA -1.118 50.214 52.037 -1.176 0.000 0.781 526 A CB -0.388 18.195 19.000 -0.695 0.000 1.019 526 A HN 0.439 nan 8.150 nan 0.000 0.490 527 P HA 0.119 nan 4.420 nan 0.000 0.271 527 P C -0.649 176.651 177.300 0.001 0.000 1.218 527 P CA -0.202 62.767 63.100 -0.219 0.000 0.780 527 P CB 0.595 32.219 31.700 -0.127 0.000 0.901 528 K N 1.436 121.837 120.400 0.003 0.000 2.295 528 K HA 0.223 4.541 4.320 -0.003 0.000 0.270 528 K C 1.005 177.585 176.600 -0.033 0.000 1.011 528 K CA 0.125 56.385 56.287 -0.046 0.000 0.953 528 K CB 0.358 32.839 32.500 -0.032 0.000 0.956 528 K HN 0.556 nan 8.250 nan 0.000 0.477 529 T N -0.629 113.779 114.554 -0.243 0.000 2.884 529 T HA 0.429 4.777 4.350 -0.003 0.000 0.277 529 T C 0.449 175.073 174.700 -0.126 0.000 0.976 529 T CA -0.859 61.043 62.100 -0.329 0.000 0.956 529 T CB 1.009 69.494 68.868 -0.639 0.000 1.113 529 T HN 0.402 nan 8.240 nan 0.000 0.554 530 R N 0.045 120.494 120.500 -0.085 0.000 2.641 530 R HA 0.293 4.631 4.340 -0.003 0.000 0.269 530 R C 1.652 177.913 176.300 -0.066 0.000 1.074 530 R CA -0.125 55.950 56.100 -0.043 0.000 1.133 530 R CB 0.039 30.328 30.300 -0.019 0.000 1.029 530 R HN 0.747 nan 8.270 nan 0.000 0.488 531 T N 1.740 116.267 114.554 -0.045 0.000 2.737 531 T HA -0.239 4.109 4.350 -0.003 0.000 0.269 531 T C 1.656 176.328 174.700 -0.046 0.000 1.040 531 T CA 1.966 64.039 62.100 -0.045 0.000 1.142 531 T CB -0.131 68.719 68.868 -0.030 0.000 0.861 531 T HN 0.678 nan 8.240 nan 0.000 0.456 532 Q N 0.550 120.326 119.800 -0.039 0.000 2.364 532 Q HA -0.107 4.231 4.340 -0.003 0.000 0.209 532 Q C 0.912 176.884 176.000 -0.046 0.000 0.977 532 Q CA 1.346 57.129 55.803 -0.035 0.000 0.885 532 Q CB -0.050 28.673 28.738 -0.025 0.000 0.941 532 Q HN 0.390 nan 8.270 nan 0.000 0.464 533 D N 1.148 121.506 120.400 -0.071 0.000 2.369 533 D HA 0.080 4.718 4.640 -0.003 0.000 0.211 533 D C 0.795 177.028 176.300 -0.113 0.000 1.077 533 D CA 0.225 54.168 54.000 -0.095 0.000 0.842 533 D CB 0.733 41.452 40.800 -0.136 0.000 0.947 533 D HN 0.273 nan 8.370 nan 0.000 0.509 534 V N -1.425 118.430 119.914 -0.099 0.000 3.336 534 V HA 0.630 4.748 4.120 -0.003 0.000 0.304 534 V C 0.238 176.299 176.094 -0.055 0.000 1.073 534 V CA -0.569 61.677 62.300 -0.090 0.000 1.074 534 V CB 1.751 33.526 31.823 -0.081 0.000 1.161 534 V HN -0.068 nan 8.190 nan 0.000 0.460 535 S N 0.816 116.489 115.700 -0.044 0.000 2.511 535 S HA 0.611 5.079 4.470 -0.003 0.000 0.233 535 S C 0.197 174.782 174.600 -0.024 0.000 1.104 535 S CA 0.711 58.894 58.200 -0.028 0.000 1.129 535 S CB 0.092 63.280 63.200 -0.020 0.000 1.159 535 S HN 2.660 nan 8.310 nan 0.000 0.451 536 G N 5.311 114.097 108.800 -0.023 0.000 2.565 536 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.295 536 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.295 536 G C 0.554 175.442 174.900 -0.020 0.000 1.165 536 G CA 0.635 45.724 45.100 -0.019 0.000 0.977 536 G HN 0.684 nan 8.290 nan 0.000 0.546 537 K N 1.015 121.406 120.400 -0.016 0.000 2.426 537 K HA 0.127 4.445 4.320 -0.003 0.000 0.193 537 K C 0.965 177.555 176.600 -0.017 0.000 1.028 537 K CA 0.135 56.413 56.287 -0.015 0.000 1.047 537 K CB 0.353 32.848 32.500 -0.008 0.000 0.821 537 K HN 0.330 nan 8.250 nan 0.000 0.513 538 R N 1.802 122.291 120.500 -0.018 0.000 2.248 538 R HA 0.052 4.390 4.340 -0.003 0.000 0.337 538 R C 0.517 176.788 176.300 -0.048 0.000 1.106 538 R CA 0.087 56.177 56.100 -0.018 0.000 0.959 538 R CB 0.338 30.638 30.300 -0.000 0.000 1.075 538 R HN 0.105 nan 8.270 nan 0.000 0.480 539 T N -2.703 111.812 114.554 -0.064 0.000 3.145 539 T HA 0.105 4.453 4.350 -0.003 0.000 0.281 539 T C 0.390 175.000 174.700 -0.151 0.000 1.003 539 T CA -0.436 61.605 62.100 -0.099 0.000 0.901 539 T CB 0.336 69.160 68.868 -0.073 0.000 1.112 539 T HN 0.363 nan 8.240 nan 0.000 0.535 540 S N 0.342 115.952 115.700 -0.149 0.000 2.599 540 S HA 0.762 5.230 4.470 -0.003 0.000 0.287 540 S C -0.570 173.918 174.600 -0.187 0.000 1.105 540 S CA -0.962 57.124 58.200 -0.190 0.000 0.899 540 S CB 0.770 63.890 63.200 -0.133 0.000 1.100 540 S HN 0.133 nan 8.310 nan 0.000 0.482 541 F N 1.736 121.641 119.950 -0.075 0.000 2.628 541 F HA 0.215 4.740 4.527 -0.003 0.000 0.362 541 F C 1.330 177.200 175.800 0.116 0.000 1.148 541 F CA 0.685 58.697 58.000 0.020 0.000 1.352 541 F CB 0.312 39.347 39.000 0.059 0.000 1.081 541 F HN 0.615 nan 8.300 nan 0.000 0.605 542 E N 2.306 122.687 120.200 0.300 0.000 2.277 542 E HA 0.522 4.870 4.350 -0.003 0.000 0.266 542 E C -1.200 175.491 176.600 0.151 0.000 0.901 542 E CA -1.016 55.535 56.400 0.252 0.000 0.782 542 E CB 2.214 32.062 29.700 0.248 0.000 1.228 542 E HN 0.364 nan 8.360 nan 0.000 0.424 543 L N 2.059 123.377 121.223 0.158 0.000 2.292 543 L HA 0.398 4.736 4.340 -0.003 0.000 0.284 543 L C -0.331 176.530 176.870 -0.014 0.000 1.065 543 L CA -0.577 54.288 54.840 0.043 0.000 0.806 543 L CB 0.488 42.616 42.059 0.116 0.000 1.175 543 L HN 0.548 nan 8.230 nan 0.000 0.431 544 H N 1.389 120.314 119.070 -0.241 0.000 2.538 544 H HA 0.403 4.957 4.556 -0.003 0.000 0.353 544 H C -1.180 174.038 175.328 -0.183 0.000 1.109 544 H CA -0.657 55.291 56.048 -0.167 0.000 1.192 544 H CB 1.108 30.714 29.762 -0.260 0.000 1.555 544 H HN 0.493 nan 8.280 nan 0.000 0.518 545 H N 3.040 121.721 119.070 -0.648 0.000 2.652 545 H HA 0.103 4.657 4.556 -0.004 0.000 0.298 545 H C 1.079 175.891 175.328 -0.861 0.000 1.076 545 H CA -0.074 55.621 56.048 -0.588 0.000 1.360 545 H CB 1.333 30.840 29.762 -0.425 0.000 1.421 545 H HN 0.860 nan 8.280 nan 0.000 0.464 546 E N 3.508 123.469 120.200 -0.397 0.000 2.012 546 E HA -0.178 4.170 4.350 -0.003 0.000 0.197 546 E C 0.385 176.938 176.600 -0.079 0.000 1.007 546 E CA 1.016 57.325 56.400 -0.152 0.000 0.816 546 E CB 0.253 29.943 29.700 -0.016 0.000 0.762 546 E HN 0.392 nan 8.360 nan 0.000 0.451 547 K N 1.846 122.209 120.400 -0.062 0.000 2.262 547 K HA 0.204 4.522 4.320 -0.003 0.000 0.282 547 K C -2.476 174.080 176.600 -0.073 0.000 1.066 547 K CA -2.405 53.857 56.287 -0.042 0.000 0.901 547 K CB 1.160 33.639 32.500 -0.034 0.000 1.089 547 K HN 0.000 nan 8.250 nan 0.000 0.476 548 P HA -0.084 nan 4.420 nan 0.000 0.269 548 P C 0.692 177.886 177.300 -0.176 0.000 1.209 548 P CA -0.165 62.874 63.100 -0.102 0.000 0.776 548 P CB 0.614 32.300 31.700 -0.024 0.000 0.876 549 I N 2.931 123.320 120.570 -0.302 0.000 2.361 549 I HA -0.240 3.928 4.170 -0.003 0.000 0.251 549 I C 2.051 178.060 176.117 -0.178 0.000 1.133 549 I CA 2.119 63.234 61.300 -0.308 0.000 1.413 549 I CB -0.974 36.769 38.000 -0.429 0.000 1.073 549 I HN 0.393 nan 8.210 nan 0.000 0.424 550 S N -0.516 115.098 115.700 -0.142 0.000 2.469 550 S HA -0.159 4.309 4.470 -0.003 0.000 0.238 550 S C 1.602 176.161 174.600 -0.068 0.000 0.998 550 S CA 0.905 59.050 58.200 -0.091 0.000 0.957 550 S CB -0.611 62.547 63.200 -0.070 0.000 0.764 550 S HN 0.742 nan 8.310 nan 0.000 0.514 551 Q N 0.731 120.489 119.800 -0.071 0.000 2.186 551 Q HA 0.324 4.662 4.340 -0.003 0.000 0.241 551 Q C -0.553 175.415 176.000 -0.055 0.000 0.849 551 Q CA -0.365 55.407 55.803 -0.050 0.000 1.053 551 Q CB 0.242 28.959 28.738 -0.035 0.000 1.146 551 Q HN 0.491 nan 8.270 nan 0.000 0.475 552 N N -1.142 117.515 118.700 -0.070 0.000 2.850 552 N HA -0.129 4.609 4.740 -0.003 0.000 0.249 552 N C 0.109 175.573 175.510 -0.075 0.000 1.060 552 N CA 0.964 53.975 53.050 -0.065 0.000 0.825 552 N CB -1.520 36.943 38.487 -0.041 0.000 1.132 552 N HN 0.438 nan 8.380 nan 0.000 0.564 553 G N 0.159 108.896 108.800 -0.105 0.000 2.442 553 G HA2 0.467 4.425 3.960 -0.003 0.000 0.249 553 G HA3 0.467 4.425 3.960 -0.003 0.000 0.249 553 G C 0.780 175.599 174.900 -0.135 0.000 1.263 553 G CA 0.283 45.318 45.100 -0.109 0.000 0.846 553 G HN 0.346 nan 8.290 nan 0.000 0.555 554 G N 0.196 108.948 108.800 -0.080 0.000 2.254 554 G HA2 0.252 4.210 3.960 -0.003 0.000 0.253 554 G HA3 0.252 4.210 3.960 -0.003 0.000 0.253 554 G C 1.061 175.881 174.900 -0.133 0.000 1.246 554 G CA -0.340 44.719 45.100 -0.067 0.000 0.946 554 G HN 0.509 nan 8.290 nan 0.000 0.474 555 V N 2.879 122.652 119.914 -0.236 0.000 2.427 555 V HA -0.120 3.998 4.120 -0.003 0.000 0.248 555 V C 1.272 177.117 176.094 -0.416 0.000 1.051 555 V CA 1.400 63.411 62.300 -0.482 0.000 1.048 555 V CB -0.560 30.867 31.823 -0.661 0.000 0.666 555 V HN 0.780 nan 8.190 nan 0.000 0.456 556 Y N -1.185 119.079 120.300 -0.060 0.000 2.681 556 Y HA 0.382 4.931 4.550 -0.003 0.000 0.267 556 Y C 0.441 176.230 175.900 -0.185 0.000 1.166 556 Y CA -1.251 56.704 58.100 -0.243 0.000 1.209 556 Y CB 0.137 38.508 38.460 -0.148 0.000 1.161 556 Y HN 0.122 nan 8.280 nan 0.000 0.534 557 D N 0.935 121.339 120.400 0.006 0.000 2.374 557 D HA 0.090 4.728 4.640 -0.003 0.000 0.240 557 D C 0.972 177.266 176.300 -0.010 0.000 1.229 557 D CA 0.181 54.192 54.000 0.018 0.000 0.895 557 D CB 0.701 41.512 40.800 0.017 0.000 1.046 557 D HN 0.306 nan 8.370 nan 0.000 0.498 558 M N 1.737 121.351 119.600 0.024 0.000 2.539 558 M HA -0.091 4.387 4.480 -0.003 0.000 0.261 558 M C 0.500 176.831 176.300 0.052 0.000 1.069 558 M CA 0.783 56.119 55.300 0.061 0.000 1.081 558 M CB 0.239 32.930 32.600 0.152 0.000 1.412 558 M HN 0.232 nan 8.290 nan 0.000 0.482 559 D N -0.442 119.980 120.400 0.037 0.000 2.339 559 D HA 0.016 4.654 4.640 -0.003 0.000 0.217 559 D C 0.923 177.231 176.300 0.014 0.000 1.050 559 D CA 0.514 54.534 54.000 0.033 0.000 0.856 559 D CB -0.157 40.662 40.800 0.033 0.000 0.922 559 D HN 0.469 nan 8.370 nan 0.000 0.518 560 N N 0.266 118.961 118.700 -0.008 0.000 2.177 560 N HA 0.106 4.844 4.740 -0.003 0.000 0.218 560 N C -0.375 175.075 175.510 -0.100 0.000 1.182 560 N CA -0.028 53.004 53.050 -0.031 0.000 0.882 560 N CB 1.129 39.608 38.487 -0.014 0.000 1.052 560 N HN 0.001 nan 8.380 nan 0.000 0.519 561 I N 1.131 121.643 120.570 -0.097 0.000 2.509 561 I HA 0.282 4.450 4.170 -0.003 0.000 0.293 561 I C -0.440 175.641 176.117 -0.059 0.000 1.020 561 I CA -0.601 60.597 61.300 -0.170 0.000 1.088 561 I CB 2.063 39.955 38.000 -0.179 0.000 1.267 561 I HN 0.002 nan 8.210 nan 0.000 0.430 562 S N 4.080 119.746 115.700 -0.055 0.000 2.618 562 S HA 0.733 5.201 4.470 -0.003 0.000 0.277 562 S C -1.068 173.531 174.600 -0.001 0.000 1.138 562 S CA -0.833 57.383 58.200 0.026 0.000 0.844 562 S CB 2.013 65.257 63.200 0.074 0.000 1.127 562 S HN 0.223 nan 8.310 nan 0.000 0.474 563 V N 1.771 121.703 119.914 0.030 0.000 2.398 563 V HA 0.754 4.872 4.120 -0.003 0.000 0.286 563 V C -0.150 175.969 176.094 0.042 0.000 1.026 563 V CA -0.427 61.892 62.300 0.031 0.000 0.868 563 V CB 0.842 32.642 31.823 -0.037 0.000 0.982 563 V HN 1.041 nan 8.190 nan 0.000 0.443 564 V N 1.329 121.297 119.914 0.090 0.000 3.007 564 V HA 0.789 4.907 4.120 -0.003 0.000 0.311 564 V C 0.089 176.284 176.094 0.168 0.000 1.120 564 V CA -0.684 61.666 62.300 0.084 0.000 0.980 564 V CB 1.769 33.545 31.823 -0.077 0.000 1.033 564 V HN 0.843 nan 8.190 nan 0.000 0.429 565 T N -0.234 114.385 114.554 0.108 0.000 2.813 565 T HA 0.399 4.747 4.350 -0.003 0.000 0.297 565 T C -1.822 172.872 174.700 -0.009 0.000 1.036 565 T CA -0.939 61.116 62.100 -0.075 0.000 1.044 565 T CB 1.017 69.818 68.868 -0.111 0.000 0.993 565 T HN 0.565 nan 8.240 nan 0.000 0.535 566 P HA -0.052 nan 4.420 nan 0.000 0.215 566 P C 1.650 178.977 177.300 0.046 0.000 1.157 566 P CA 1.053 64.175 63.100 0.036 0.000 0.863 566 P CB 0.050 31.735 31.700 -0.024 0.000 0.787 567 K N -0.115 120.283 120.400 -0.005 0.000 2.009 567 K HA -0.246 4.072 4.320 -0.003 0.000 0.210 567 K C 2.336 178.947 176.600 0.018 0.000 1.049 567 K CA 1.608 57.894 56.287 -0.001 0.000 0.929 567 K CB -0.278 32.209 32.500 -0.022 0.000 0.714 567 K HN -0.240 nan 8.250 nan 0.000 0.440 568 R N 0.414 120.926 120.500 0.020 0.000 2.081 568 R HA -0.140 4.198 4.340 -0.003 0.000 0.235 568 R C 2.131 178.461 176.300 0.050 0.000 1.131 568 R CA 2.172 58.283 56.100 0.018 0.000 0.960 568 R CB -0.949 29.355 30.300 0.006 0.000 0.856 568 R HN 0.547 nan 8.270 nan 0.000 0.436 569 H N -0.738 118.311 119.070 -0.035 0.000 2.352 569 H HA -0.074 4.480 4.556 -0.003 0.000 0.299 569 H C 1.951 177.303 175.328 0.040 0.000 1.097 569 H CA 1.699 57.735 56.048 -0.020 0.000 1.311 569 H CB 0.032 29.838 29.762 0.073 0.000 1.377 569 H HN 0.204 nan 8.280 nan 0.000 0.504 570 I N 0.499 121.124 120.570 0.092 0.000 2.226 570 I HA -0.260 3.908 4.170 -0.003 0.000 0.245 570 I C 1.893 178.024 176.117 0.022 0.000 1.100 570 I CA 1.448 62.764 61.300 0.027 0.000 1.374 570 I CB -0.182 37.824 38.000 0.010 0.000 1.057 570 I HN 0.307 nan 8.210 nan 0.000 0.413 571 D N 0.807 121.211 120.400 0.006 0.000 2.144 571 D HA -0.116 4.522 4.640 -0.003 0.000 0.200 571 D C 2.197 178.468 176.300 -0.050 0.000 0.978 571 D CA 1.077 55.068 54.000 -0.016 0.000 0.833 571 D CB -0.026 40.763 40.800 -0.019 0.000 0.961 571 D HN 0.270 nan 8.370 nan 0.000 0.470 572 I N 0.033 120.542 120.570 -0.102 0.000 2.361 572 I HA -0.207 3.961 4.170 -0.003 0.000 0.251 572 I C 1.203 177.157 176.117 -0.271 0.000 1.133 572 I CA 0.994 62.156 61.300 -0.229 0.000 1.413 572 I CB -0.103 37.648 38.000 -0.416 0.000 1.073 572 I HN 0.184 nan 8.210 nan 0.000 0.424 573 H N 1.763 120.806 119.070 -0.046 0.000 2.567 573 H HA 0.239 4.793 4.556 -0.004 0.000 0.294 573 H C 0.071 175.378 175.328 -0.035 0.000 1.050 573 H CA -0.058 55.967 56.048 -0.039 0.000 1.168 573 H CB -0.025 29.684 29.762 -0.090 0.000 1.422 573 H HN 0.224 nan 8.280 nan 0.000 0.562 574 R N -0.023 120.498 120.500 0.034 0.000 3.322 574 R HA -0.234 4.104 4.340 -0.003 0.000 0.253 574 R C 0.955 177.268 176.300 0.021 0.000 0.987 574 R CA 0.541 56.653 56.100 0.020 0.000 0.666 574 R CB -1.849 28.462 30.300 0.019 0.000 1.072 574 R HN 0.732 nan 8.270 nan 0.000 0.447 575 G N -0.962 107.850 108.800 0.019 0.000 2.255 575 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.196 575 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.196 575 G C -0.013 174.887 174.900 -0.001 0.000 0.998 575 G CA 0.197 45.301 45.100 0.007 0.000 0.656 575 G HN 0.555 nan 8.290 nan 0.000 0.490 576 K N 0.000 120.403 120.400 0.005 0.000 2.780 576 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 576 K CA 0.000 56.264 56.287 -0.038 0.000 0.838 576 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543