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_A 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 0.000 176.252 176.300 -0.080 0.000 1.140 446 M CA 0.000 55.263 55.300 -0.061 0.000 0.988 446 M CB 0.000 32.538 32.600 -0.103 0.000 1.302 447 R N 1.492 121.910 120.500 -0.136 0.000 2.154 447 R HA -0.144 4.195 4.340 -0.000 0.000 0.248 447 R C 0.342 176.649 176.300 0.012 0.000 1.155 447 R CA 2.576 58.586 56.100 -0.151 0.000 0.979 447 R CB -0.287 29.913 30.300 -0.166 0.000 0.869 447 R HN 0.511 nan 8.270 nan 0.000 0.452 448 N N -0.340 118.388 118.700 0.045 0.000 2.270 448 N HA 0.054 4.794 4.740 -0.000 0.000 0.198 448 N C -0.790 174.799 175.510 0.132 0.000 1.117 448 N CA -0.017 53.097 53.050 0.107 0.000 0.845 448 N CB 0.649 39.183 38.487 0.077 0.000 0.980 448 N HN 0.099 nan 8.380 nan 0.000 0.486 449 K N 1.679 122.159 120.400 0.134 0.000 2.138 449 K HA 0.329 4.649 4.320 -0.000 0.000 0.263 449 K C -2.462 174.299 176.600 0.268 0.000 0.965 449 K CA -2.083 54.296 56.287 0.153 0.000 0.868 449 K CB 1.235 33.795 32.500 0.100 0.000 1.083 449 K HN -0.088 nan 8.250 nan 0.000 0.443 450 P HA 0.010 nan 4.420 nan 0.000 0.267 450 P C -0.269 177.161 177.300 0.216 0.000 1.201 450 P CA 0.033 63.253 63.100 0.201 0.000 0.775 450 P CB 0.808 32.565 31.700 0.095 0.000 0.854 451 G N 0.207 109.000 108.800 -0.011 0.000 2.550 451 G HA2 0.415 4.374 3.960 -0.000 0.000 0.293 451 G HA3 0.415 4.374 3.960 -0.000 0.000 0.293 451 G C -1.885 172.853 174.900 -0.269 0.000 1.402 451 G CA -0.595 44.494 45.100 -0.018 0.000 0.784 451 G HN 0.578 nan 8.290 nan 0.000 0.482 452 K N 0.196 120.563 120.400 -0.054 0.000 2.182 452 K HA 0.695 5.014 4.320 -0.000 0.000 0.262 452 K C 0.073 176.742 176.600 0.115 0.000 0.957 452 K CA -0.440 55.839 56.287 -0.014 0.000 0.842 452 K CB 1.695 34.199 32.500 0.007 0.000 1.099 452 K HN 0.769 nan 8.250 nan 0.000 0.438 453 A N 2.381 125.346 122.820 0.241 0.000 2.388 453 A HA 0.408 4.727 4.320 -0.000 0.000 0.257 453 A C -0.044 177.654 177.584 0.190 0.000 1.095 453 A CA -0.075 52.140 52.037 0.296 0.000 0.791 453 A CB 0.259 19.590 19.000 0.550 0.000 1.029 453 A HN 0.851 nan 8.150 nan 0.000 0.489 454 T N -1.332 113.310 114.554 0.147 0.000 2.841 454 T HA 0.874 5.223 4.350 -0.000 0.000 0.296 454 T C -0.132 174.623 174.700 0.091 0.000 1.166 454 T CA -0.164 61.998 62.100 0.104 0.000 1.007 454 T CB 1.428 70.342 68.868 0.078 0.000 1.253 454 T HN 2.585 nan 8.240 nan 0.000 0.511 455 G N 0.259 109.102 108.800 0.072 0.000 2.465 455 G HA2 0.122 4.082 3.960 -0.000 0.000 0.681 455 G HA3 0.122 4.082 3.960 -0.000 0.000 0.681 455 G C -0.216 174.721 174.900 0.062 0.000 1.340 455 G CA 0.004 45.142 45.100 0.063 0.000 0.884 455 G HN 0.928 nan 8.290 nan 0.000 0.650 456 K N 0.080 120.509 120.400 0.048 0.000 2.308 456 K HA 0.447 4.767 4.320 -0.000 0.000 0.197 456 K C 1.563 178.187 176.600 0.039 0.000 1.049 456 K CA 1.608 57.918 56.287 0.039 0.000 0.991 456 K CB -0.152 32.365 32.500 0.028 0.000 0.836 456 K HN 2.470 nan 8.250 nan 0.000 0.500 457 G N 1.286 110.116 108.800 0.051 0.000 2.698 457 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.233 457 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.233 457 G C -1.163 173.760 174.900 0.038 0.000 1.352 457 G CA -0.216 44.918 45.100 0.056 0.000 0.879 457 G HN 0.260 nan 8.290 nan 0.000 0.567 458 K N 0.578 120.997 120.400 0.031 0.000 2.508 458 K HA 0.510 4.829 4.320 -0.000 0.000 0.260 458 K C -2.788 173.808 176.600 -0.006 0.000 0.949 458 K CA -1.662 54.639 56.287 0.023 0.000 0.834 458 K CB 3.268 35.797 32.500 0.050 0.000 1.365 458 K HN 0.467 nan 8.250 nan 0.000 0.437 459 P HA 0.042 nan 4.420 nan 0.000 0.271 459 P C -0.409 176.880 177.300 -0.019 0.000 1.216 459 P CA -0.310 62.773 63.100 -0.029 0.000 0.771 459 P CB 0.869 32.560 31.700 -0.015 0.000 0.864 460 V N 0.575 120.456 119.914 -0.055 0.000 2.960 460 V HA 0.602 4.721 4.120 -0.000 0.000 0.315 460 V C 0.180 176.273 176.094 -0.001 0.000 1.087 460 V CA -1.011 61.283 62.300 -0.011 0.000 0.982 460 V CB 1.547 33.327 31.823 -0.073 0.000 1.039 460 V HN 0.597 nan 8.190 nan 0.000 0.437 461 N N 1.014 119.743 118.700 0.048 0.000 2.645 461 N HA 0.185 4.925 4.740 -0.000 0.000 0.308 461 N C 0.611 176.151 175.510 0.049 0.000 1.335 461 N CA -0.153 52.919 53.050 0.037 0.000 0.909 461 N CB -0.169 38.342 38.487 0.041 0.000 1.109 461 N HN 0.788 nan 8.380 nan 0.000 0.555 462 N N -0.878 117.845 118.700 0.039 0.000 2.449 462 N HA 0.011 4.751 4.740 -0.000 0.000 0.191 462 N C -0.699 174.834 175.510 0.037 0.000 1.161 462 N CA 0.205 53.275 53.050 0.033 0.000 0.863 462 N CB 0.057 38.553 38.487 0.015 0.000 0.980 462 N HN 0.368 nan 8.380 nan 0.000 0.458 463 K N -0.162 120.278 120.400 0.066 0.000 3.309 463 K HA 0.021 4.341 4.320 -0.000 0.000 0.187 463 K C -0.054 176.613 176.600 0.111 0.000 1.085 463 K CA -0.567 55.746 56.287 0.045 0.000 0.867 463 K CB -0.108 32.403 32.500 0.019 0.000 0.846 463 K HN 0.110 nan 8.250 nan 0.000 0.522 464 W N 1.507 122.776 121.300 -0.052 0.000 2.289 464 W HA -0.239 4.421 4.660 -0.000 0.000 0.331 464 W C 0.721 177.229 176.519 -0.019 0.000 1.283 464 W CA 1.458 58.792 57.345 -0.017 0.000 1.252 464 W CB -0.163 29.307 29.460 0.017 0.000 1.153 464 W HN 0.212 nan 8.180 nan 0.000 0.467 465 L N 2.155 123.172 121.223 -0.345 0.000 2.682 465 L HA -0.002 4.338 4.340 -0.000 0.000 0.240 465 L C 1.933 178.676 176.870 -0.211 0.000 1.178 465 L CA 0.793 55.316 54.840 -0.529 0.000 0.970 465 L CB -1.919 39.676 42.059 -0.773 0.000 1.179 465 L HN 0.243 nan 8.230 nan 0.000 0.435 466 N N 1.202 119.841 118.700 -0.102 0.000 2.166 466 N HA -0.156 4.583 4.740 -0.000 0.000 0.186 466 N C 0.802 176.303 175.510 -0.014 0.000 1.019 466 N CA 1.278 54.306 53.050 -0.037 0.000 0.856 466 N CB 0.280 38.762 38.487 -0.009 0.000 0.993 466 N HN 0.509 nan 8.380 nan 0.000 0.426 467 N N 0.170 118.860 118.700 -0.018 0.000 2.320 467 N HA 0.114 4.854 4.740 -0.000 0.000 0.237 467 N C 0.568 176.079 175.510 0.001 0.000 1.129 467 N CA -0.120 52.931 53.050 0.002 0.000 0.854 467 N CB 0.188 38.684 38.487 0.015 0.000 1.083 467 N HN 0.019 nan 8.380 nan 0.000 0.504 468 A N -0.257 122.563 122.820 0.000 0.000 2.168 468 A HA 0.202 4.522 4.320 -0.000 0.000 0.215 468 A C 1.840 179.466 177.584 0.070 0.000 1.152 468 A CA 0.924 52.984 52.037 0.039 0.000 0.716 468 A CB -0.634 18.436 19.000 0.116 0.000 0.794 468 A HN 0.419 nan 8.150 nan 0.000 0.465 469 G N -0.250 108.582 108.800 0.054 0.000 3.284 469 G HA2 0.355 4.315 3.960 -0.000 0.000 0.236 469 G HA3 0.355 4.315 3.960 -0.000 0.000 0.236 469 G C 0.311 175.219 174.900 0.014 0.000 1.158 469 G CA 0.315 45.435 45.100 0.034 0.000 0.774 469 G HN 0.683 nan 8.290 nan 0.000 0.545 470 K N -0.564 119.843 120.400 0.012 0.000 2.536 470 K HA 0.497 4.816 4.320 -0.000 0.000 0.269 470 K C -0.644 175.957 176.600 0.002 0.000 0.965 470 K CA -0.675 55.614 56.287 0.004 0.000 0.860 470 K CB 1.976 34.480 32.500 0.007 0.000 1.423 470 K HN -0.098 nan 8.250 nan 0.000 0.438 471 D N 0.245 120.644 120.400 -0.003 0.000 3.452 471 D HA -0.274 4.366 4.640 -0.000 0.000 0.164 471 D C 0.730 177.027 176.300 -0.005 0.000 1.074 471 D CA 1.844 55.844 54.000 -0.000 0.000 1.069 471 D CB -0.539 40.268 40.800 0.012 0.000 0.527 471 D HN 0.617 nan 8.370 nan 0.000 0.558 472 L N 1.565 122.798 121.223 0.017 0.000 2.611 472 L HA 0.316 4.655 4.340 -0.000 0.000 0.229 472 L C 1.638 178.529 176.870 0.035 0.000 1.137 472 L CA 0.657 55.520 54.840 0.038 0.000 0.901 472 L CB -0.647 41.456 42.059 0.074 0.000 1.098 472 L HN 0.726 nan 8.230 nan 0.000 0.456 473 G N 0.131 108.943 108.800 0.020 0.000 2.593 473 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.237 473 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.237 473 G C -0.273 174.643 174.900 0.026 0.000 1.312 473 G CA -0.354 44.755 45.100 0.015 0.000 0.896 473 G HN 0.211 nan 8.290 nan 0.000 0.574 474 S N 3.565 119.262 115.700 -0.004 0.000 2.499 474 S HA 0.639 5.108 4.470 -0.000 0.000 0.279 474 S C -1.695 173.025 174.600 0.200 0.000 1.219 474 S CA -0.356 57.867 58.200 0.039 0.000 1.062 474 S CB 1.937 64.992 63.200 -0.242 0.000 0.978 474 S HN 0.768 nan 8.310 nan 0.000 0.489 475 P HA 0.108 nan 4.420 nan 0.000 0.272 475 P C -0.535 177.021 177.300 0.427 0.000 1.240 475 P CA -0.407 62.856 63.100 0.271 0.000 0.791 475 P CB 0.452 32.265 31.700 0.189 0.000 0.978 476 V N 3.089 123.178 119.914 0.292 0.000 2.521 476 V HA 0.079 4.199 4.120 -0.000 0.000 0.286 476 V C -1.859 174.309 176.094 0.122 0.000 1.034 476 V CA -1.110 61.385 62.300 0.325 0.000 1.045 476 V CB -0.101 31.889 31.823 0.279 0.000 0.974 476 V HN 0.569 nan 8.190 nan 0.000 0.480 477 P HA 0.076 nan 4.420 nan 0.000 0.268 477 P C 0.273 177.490 177.300 -0.138 0.000 1.204 477 P CA -0.189 62.749 63.100 -0.269 0.000 0.768 477 P CB 0.465 31.793 31.700 -0.620 0.000 0.842 478 D N 3.670 124.014 120.400 -0.092 0.000 2.265 478 D HA -0.205 4.435 4.640 -0.000 0.000 0.208 478 D C 1.263 177.518 176.300 -0.076 0.000 0.977 478 D CA 1.539 55.508 54.000 -0.053 0.000 0.871 478 D CB -0.425 40.355 40.800 -0.034 0.000 0.925 478 D HN 0.338 nan 8.370 nan 0.000 0.485 479 R N -0.200 120.223 120.500 -0.129 0.000 2.090 479 R HA 0.047 4.387 4.340 -0.000 0.000 0.228 479 R C 2.215 178.429 176.300 -0.143 0.000 1.110 479 R CA 0.724 56.746 56.100 -0.129 0.000 0.973 479 R CB -0.135 30.070 30.300 -0.158 0.000 0.869 479 R HN 0.196 nan 8.270 nan 0.000 0.440 480 I N 0.904 121.352 120.570 -0.205 0.000 2.252 480 I HA -0.154 4.016 4.170 -0.000 0.000 0.245 480 I C 2.437 178.505 176.117 -0.081 0.000 1.102 480 I CA 1.238 62.404 61.300 -0.223 0.000 1.385 480 I CB -1.352 36.411 38.000 -0.394 0.000 1.064 480 I HN 0.136 nan 8.210 nan 0.000 0.414 481 A N 1.090 123.900 122.820 -0.016 0.000 1.972 481 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 481 A C 2.046 179.657 177.584 0.045 0.000 1.169 481 A CA 1.562 53.637 52.037 0.064 0.000 0.635 481 A CB -0.642 18.401 19.000 0.072 0.000 0.810 481 A HN 0.412 nan 8.150 nan 0.000 0.446 482 N N 0.071 118.771 118.700 0.001 0.000 2.223 482 N HA -0.099 4.641 4.740 -0.000 0.000 0.185 482 N C 1.494 177.006 175.510 0.003 0.000 1.016 482 N CA 1.098 54.148 53.050 -0.000 0.000 0.863 482 N CB -0.170 38.304 38.487 -0.021 0.000 0.983 482 N HN 0.385 nan 8.380 nan 0.000 0.429 483 K N 0.553 120.946 120.400 -0.012 0.000 2.167 483 K HA 0.132 4.451 4.320 -0.000 0.000 0.203 483 K C 1.911 178.533 176.600 0.036 0.000 1.052 483 K CA 0.348 56.628 56.287 -0.012 0.000 0.956 483 K CB 0.070 32.539 32.500 -0.052 0.000 0.735 483 K HN 0.243 nan 8.250 nan 0.000 0.451 484 L N 0.121 121.398 121.223 0.091 0.000 2.354 484 L HA 0.119 4.458 4.340 -0.000 0.000 0.212 484 L C 1.288 178.304 176.870 0.242 0.000 1.091 484 L CA -0.160 54.816 54.840 0.227 0.000 0.828 484 L CB -0.044 42.209 42.059 0.323 0.000 0.973 484 L HN 0.033 nan 8.230 nan 0.000 0.461 485 R N 1.487 122.084 120.500 0.162 0.000 2.537 485 R HA -0.142 4.197 4.340 -0.000 0.000 0.281 485 R C -0.038 176.313 176.300 0.085 0.000 0.988 485 R CA 0.752 56.930 56.100 0.130 0.000 1.077 485 R CB 0.099 30.449 30.300 0.084 0.000 0.932 485 R HN 0.229 nan 8.270 nan 0.000 0.409 486 D N 1.044 121.492 120.400 0.079 0.000 2.946 486 D HA -0.168 4.472 4.640 -0.000 0.000 0.202 486 D C -0.837 175.448 176.300 -0.025 0.000 1.068 486 D CA 1.334 55.350 54.000 0.027 0.000 1.011 486 D CB -0.419 40.386 40.800 0.010 0.000 1.105 486 D HN 0.609 nan 8.370 nan 0.000 0.425 487 K N 0.954 121.335 120.400 -0.031 0.000 2.174 487 K HA 0.261 4.581 4.320 -0.000 0.000 0.275 487 K C 0.584 176.914 176.600 -0.450 0.000 1.015 487 K CA -0.452 55.690 56.287 -0.242 0.000 0.933 487 K CB 1.330 33.648 32.500 -0.304 0.000 1.025 487 K HN -0.044 nan 8.250 nan 0.000 0.463 488 E N 2.173 122.058 120.200 -0.525 0.000 2.301 488 E HA 0.272 4.621 4.350 -0.000 0.000 0.275 488 E C -0.707 175.426 176.600 -0.778 0.000 1.030 488 E CA -0.048 56.069 56.400 -0.472 0.000 0.852 488 E CB 0.708 30.254 29.700 -0.258 0.000 1.060 488 E HN 0.267 nan 8.360 nan 0.000 0.401 489 F N 0.474 120.285 119.950 -0.230 0.000 2.588 489 F HA 0.291 4.818 4.527 -0.000 0.000 0.314 489 F C 1.484 177.229 175.800 -0.092 0.000 1.069 489 F CA -0.801 57.103 58.000 -0.160 0.000 0.931 489 F CB 1.460 40.337 39.000 -0.206 0.000 1.260 489 F HN 0.211 nan 8.300 nan 0.000 0.465 490 K N 0.324 120.854 120.400 0.217 0.000 2.167 490 K HA 0.136 4.456 4.320 -0.000 0.000 0.203 490 K C 0.070 176.830 176.600 0.267 0.000 1.052 490 K CA 0.995 57.389 56.287 0.179 0.000 0.956 490 K CB 0.069 32.654 32.500 0.143 0.000 0.735 490 K HN 0.643 nan 8.250 nan 0.000 0.451 491 S N -1.527 114.402 115.700 0.381 0.000 2.611 491 S HA 0.183 4.653 4.470 -0.000 0.000 0.268 491 S C 0.160 175.101 174.600 0.567 0.000 1.156 491 S CA -0.956 57.513 58.200 0.448 0.000 0.817 491 S CB 0.184 63.550 63.200 0.277 0.000 1.122 491 S HN 0.104 nan 8.310 nan 0.000 0.466 492 F N 1.475 121.590 119.950 0.275 0.000 2.161 492 F HA -0.096 4.431 4.527 -0.000 0.000 0.300 492 F C 2.073 178.028 175.800 0.259 0.000 1.089 492 F CA 2.375 60.497 58.000 0.203 0.000 1.282 492 F CB -0.196 38.812 39.000 0.014 0.000 1.010 492 F HN 0.901 nan 8.300 nan 0.000 0.485 493 D N 0.040 120.571 120.400 0.217 0.000 2.149 493 D HA -0.258 4.381 4.640 -0.000 0.000 0.198 493 D C 1.819 178.158 176.300 0.064 0.000 0.990 493 D CA 1.670 55.734 54.000 0.107 0.000 0.839 493 D CB -0.335 40.558 40.800 0.155 0.000 0.948 493 D HN 0.354 nan 8.370 nan 0.000 0.460 494 D N -1.262 119.227 120.400 0.149 0.000 2.117 494 D HA -0.186 4.454 4.640 -0.000 0.000 0.198 494 D C 1.774 178.129 176.300 0.092 0.000 0.982 494 D CA 0.736 54.844 54.000 0.180 0.000 0.828 494 D CB -0.443 40.531 40.800 0.291 0.000 0.967 494 D HN 0.307 nan 8.370 nan 0.000 0.464 495 F N 1.272 121.077 119.950 -0.242 0.000 2.102 495 F HA -0.082 4.444 4.527 -0.001 0.000 0.298 495 F C 2.399 177.897 175.800 -0.504 0.000 1.105 495 F CA 1.496 59.022 58.000 -0.789 0.000 1.239 495 F CB -0.308 38.230 39.000 -0.770 0.000 0.991 495 F HN -0.177 nan 8.300 nan 0.000 0.474 496 R N 0.991 121.207 120.500 -0.473 0.000 2.112 496 R HA -0.272 4.067 4.340 -0.000 0.000 0.242 496 R C 2.519 178.742 176.300 -0.128 0.000 1.137 496 R CA 2.333 58.200 56.100 -0.388 0.000 0.944 496 R CB -0.633 29.539 30.300 -0.213 0.000 0.857 496 R HN 0.381 nan 8.270 nan 0.000 0.435 497 K N 0.353 120.738 120.400 -0.025 0.000 2.009 497 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 497 K C 2.092 178.707 176.600 0.025 0.000 1.049 497 K CA 1.435 57.768 56.287 0.077 0.000 0.929 497 K CB -0.111 32.434 32.500 0.074 0.000 0.714 497 K HN -0.049 nan 8.250 nan 0.000 0.440 498 K N 0.386 120.751 120.400 -0.058 0.000 2.097 498 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 498 K C 2.005 178.481 176.600 -0.207 0.000 1.049 498 K CA 1.180 57.433 56.287 -0.056 0.000 0.933 498 K CB -0.453 32.124 32.500 0.128 0.000 0.717 498 K HN 0.245 nan 8.250 nan 0.000 0.442 499 F N -0.375 119.191 119.950 -0.640 0.000 2.102 499 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 499 F C 1.889 177.371 175.800 -0.529 0.000 1.105 499 F CA 1.705 59.234 58.000 -0.784 0.000 1.239 499 F CB -0.477 37.803 39.000 -1.200 0.000 0.991 499 F HN 0.043 nan 8.300 nan 0.000 0.474 500 W N 0.972 122.251 121.300 -0.034 0.000 2.402 500 W HA -0.070 4.589 4.660 -0.001 0.000 0.286 500 W C 2.362 178.772 176.519 -0.181 0.000 1.221 500 W CA 1.041 58.325 57.345 -0.101 0.000 1.257 500 W CB -0.361 29.105 29.460 0.010 0.000 1.120 500 W HN 0.068 nan 8.180 nan 0.000 0.551 501 E N 0.286 120.506 120.200 0.034 0.000 2.077 501 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 501 E C 1.969 178.517 176.600 -0.088 0.000 0.989 501 E CA 1.098 57.491 56.400 -0.011 0.000 0.800 501 E CB -0.181 29.515 29.700 -0.007 0.000 0.746 501 E HN 0.184 nan 8.360 nan 0.000 0.452 502 E N 0.467 120.559 120.200 -0.179 0.000 2.153 502 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 502 E C 2.261 178.712 176.600 -0.248 0.000 0.988 502 E CA 0.542 56.813 56.400 -0.216 0.000 0.811 502 E CB -0.171 29.362 29.700 -0.279 0.000 0.746 502 E HN 0.123 nan 8.360 nan 0.000 0.466 503 V N 1.801 121.526 119.914 -0.316 0.000 2.343 503 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 503 V C 2.523 178.553 176.094 -0.107 0.000 1.051 503 V CA 2.010 64.161 62.300 -0.247 0.000 1.036 503 V CB -0.749 30.983 31.823 -0.151 0.000 0.654 503 V HN 0.334 nan 8.190 nan 0.000 0.451 504 S N -0.196 115.461 115.700 -0.072 0.000 2.447 504 S HA -0.157 4.313 4.470 -0.000 0.000 0.233 504 S C 1.800 176.378 174.600 -0.037 0.000 1.006 504 S CA 1.062 59.237 58.200 -0.043 0.000 0.957 504 S CB -0.361 62.821 63.200 -0.030 0.000 0.773 504 S HN 0.645 nan 8.310 nan 0.000 0.507 505 K N 1.031 121.395 120.400 -0.060 0.000 2.365 505 K HA 0.123 4.443 4.320 -0.000 0.000 0.197 505 K C 0.307 176.873 176.600 -0.057 0.000 1.042 505 K CA 0.345 56.600 56.287 -0.053 0.000 0.987 505 K CB -0.005 32.458 32.500 -0.060 0.000 0.779 505 K HN 0.384 nan 8.250 nan 0.000 0.484 506 D N 1.334 121.688 120.400 -0.076 0.000 2.325 506 D HA 0.052 4.692 4.640 -0.000 0.000 0.251 506 D C -2.021 174.256 176.300 -0.038 0.000 1.196 506 D CA -2.163 51.790 54.000 -0.078 0.000 0.866 506 D CB 1.619 42.340 40.800 -0.133 0.000 1.101 506 D HN -0.154 nan 8.370 nan 0.000 0.476 507 P HA -0.154 nan 4.420 nan 0.000 0.215 507 P C 0.963 178.265 177.300 0.003 0.000 1.157 507 P CA 1.088 64.182 63.100 -0.009 0.000 0.874 507 P CB 0.433 32.124 31.700 -0.014 0.000 0.790 508 E N -1.227 118.964 120.200 -0.014 0.000 2.112 508 E HA -0.061 4.288 4.350 -0.000 0.000 0.190 508 E C 1.941 178.553 176.600 0.020 0.000 0.979 508 E CA 0.785 57.181 56.400 -0.006 0.000 0.814 508 E CB -0.841 28.841 29.700 -0.030 0.000 0.762 508 E HN 0.180 nan 8.360 nan 0.000 0.460 509 L N 1.363 122.590 121.223 0.007 0.000 2.044 509 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 509 L C 2.522 179.559 176.870 0.278 0.000 1.075 509 L CA 1.746 56.638 54.840 0.086 0.000 0.747 509 L CB -1.254 40.765 42.059 -0.066 0.000 0.903 509 L HN 0.102 nan 8.230 nan 0.000 0.435 510 S N 0.237 116.050 115.700 0.189 0.000 2.400 510 S HA -0.257 4.213 4.470 -0.000 0.000 0.232 510 S C 1.839 176.612 174.600 0.287 0.000 1.025 510 S CA 1.282 59.631 58.200 0.249 0.000 0.993 510 S CB -0.705 62.555 63.200 0.100 0.000 0.808 510 S HN 0.610 nan 8.310 nan 0.000 0.478 511 K N 1.224 121.725 120.400 0.167 0.000 2.360 511 K HA -0.104 4.215 4.320 -0.000 0.000 0.201 511 K C 1.524 178.178 176.600 0.089 0.000 1.046 511 K CA 1.308 57.660 56.287 0.110 0.000 0.945 511 K CB -0.382 32.154 32.500 0.060 0.000 0.750 511 K HN 0.541 nan 8.250 nan 0.000 0.464 512 Q N 0.078 119.935 119.800 0.095 0.000 2.365 512 Q HA 0.164 4.504 4.340 -0.000 0.000 0.203 512 Q C -0.568 175.205 176.000 -0.379 0.000 0.929 512 Q CA 0.102 55.829 55.803 -0.126 0.000 0.948 512 Q CB 0.044 28.674 28.738 -0.181 0.000 1.043 512 Q HN 0.196 nan 8.270 nan 0.000 0.505 513 F N -0.057 119.932 119.950 0.065 0.000 2.598 513 F HA 0.297 4.823 4.527 -0.001 0.000 0.327 513 F C 0.694 176.518 175.800 0.040 0.000 1.057 513 F CA -1.292 56.741 58.000 0.056 0.000 0.957 513 F CB 1.296 40.334 39.000 0.064 0.000 1.278 513 F HN -0.181 nan 8.300 nan 0.000 0.484 514 S N 0.461 116.299 115.700 0.229 0.000 2.624 514 S HA 0.292 4.761 4.470 -0.000 0.000 0.263 514 S C 1.124 175.798 174.600 0.124 0.000 1.287 514 S CA -0.606 57.674 58.200 0.133 0.000 0.990 514 S CB 1.321 64.581 63.200 0.100 0.000 0.950 514 S HN 0.700 nan 8.310 nan 0.000 0.561 515 R N 1.484 122.031 120.500 0.078 0.000 2.083 515 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 515 R C 2.076 178.404 176.300 0.047 0.000 1.137 515 R CA 2.176 58.311 56.100 0.057 0.000 0.951 515 R CB -1.460 28.863 30.300 0.039 0.000 0.851 515 R HN 0.865 nan 8.270 nan 0.000 0.434 516 N N 0.140 118.867 118.700 0.044 0.000 2.104 516 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 516 N C 1.220 176.742 175.510 0.020 0.000 1.024 516 N CA 1.861 54.927 53.050 0.028 0.000 0.853 516 N CB -0.320 38.182 38.487 0.026 0.000 1.008 516 N HN 0.258 nan 8.380 nan 0.000 0.424 517 N N 0.065 118.797 118.700 0.052 0.000 2.270 517 N HA -0.036 4.704 4.740 -0.000 0.000 0.181 517 N C 1.148 176.626 175.510 -0.054 0.000 1.016 517 N CA 0.676 53.738 53.050 0.019 0.000 0.870 517 N CB -0.468 38.110 38.487 0.151 0.000 0.979 517 N HN 0.407 nan 8.380 nan 0.000 0.431 518 N N 0.635 119.338 118.700 0.005 0.000 2.142 518 N HA -0.090 4.650 4.740 -0.000 0.000 0.186 518 N C 0.905 176.398 175.510 -0.028 0.000 1.023 518 N CA 1.013 54.050 53.050 -0.021 0.000 0.852 518 N CB 0.055 38.564 38.487 0.036 0.000 0.998 518 N HN 0.153 nan 8.380 nan 0.000 0.424 519 D N 0.404 120.798 120.400 -0.011 0.000 2.123 519 D HA -0.126 4.514 4.640 -0.000 0.000 0.196 519 D C 1.877 178.161 176.300 -0.027 0.000 0.992 519 D CA 0.993 54.986 54.000 -0.012 0.000 0.833 519 D CB -0.114 40.684 40.800 -0.004 0.000 0.954 519 D HN 0.271 nan 8.370 nan 0.000 0.455 520 R N -0.126 120.345 120.500 -0.047 0.000 2.073 520 R HA 0.022 4.362 4.340 -0.000 0.000 0.234 520 R C 2.522 178.776 176.300 -0.077 0.000 1.134 520 R CA 1.023 57.082 56.100 -0.069 0.000 0.952 520 R CB -0.189 30.048 30.300 -0.104 0.000 0.850 520 R HN 0.226 nan 8.270 nan 0.000 0.433 521 M N 0.467 120.006 119.600 -0.102 0.000 2.229 521 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 521 M C 1.854 178.159 176.300 0.009 0.000 1.063 521 M CA 1.479 56.751 55.300 -0.047 0.000 1.114 521 M CB -0.184 32.368 32.600 -0.079 0.000 1.387 521 M HN 0.025 nan 8.290 nan 0.000 0.420 522 K N 0.462 120.855 120.400 -0.012 0.000 2.281 522 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 522 K C 1.397 178.003 176.600 0.008 0.000 1.046 522 K CA 1.294 57.580 56.287 -0.002 0.000 0.938 522 K CB -0.190 32.306 32.500 -0.006 0.000 0.737 522 K HN 0.408 nan 8.250 nan 0.000 0.458 523 V N -4.103 115.818 119.914 0.011 0.000 3.085 523 V HA 0.443 4.563 4.120 -0.000 0.000 0.345 523 V C 0.676 176.793 176.094 0.039 0.000 1.397 523 V CA 0.113 62.425 62.300 0.019 0.000 1.165 523 V CB 0.129 31.958 31.823 0.010 0.000 1.153 523 V HN 0.313 nan 8.190 nan 0.000 0.495 524 G N 0.629 109.469 108.800 0.066 0.000 2.157 524 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 524 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 524 G C 0.096 175.074 174.900 0.131 0.000 0.979 524 G CA 0.349 45.522 45.100 0.121 0.000 0.650 524 G HN 0.628 nan 8.290 nan 0.000 0.529 525 K N 0.801 121.218 120.400 0.028 0.000 2.183 525 K HA 0.680 5.000 4.320 -0.000 0.000 0.274 525 K C 0.749 177.145 176.600 -0.340 0.000 1.009 525 K CA 0.057 56.298 56.287 -0.076 0.000 0.888 525 K CB 1.522 33.977 32.500 -0.075 0.000 1.078 525 K HN 0.480 nan 8.250 nan 0.000 0.459 526 A N 4.959 127.442 122.820 -0.562 0.000 2.462 526 A HA 0.221 4.541 4.320 -0.000 0.000 0.243 526 A C -2.085 175.079 177.584 -0.699 0.000 1.076 526 A CA -1.102 50.187 52.037 -1.247 0.000 0.773 526 A CB -0.385 18.143 19.000 -0.787 0.000 1.010 526 A HN 0.473 nan 8.150 nan 0.000 0.493 527 P HA 0.074 nan 4.420 nan 0.000 0.268 527 P C -0.660 176.644 177.300 0.008 0.000 1.205 527 P CA -0.006 62.956 63.100 -0.231 0.000 0.771 527 P CB 0.519 32.120 31.700 -0.164 0.000 0.858 528 K N 1.787 122.185 120.400 -0.004 0.000 2.237 528 K HA 0.221 4.541 4.320 -0.000 0.000 0.270 528 K C 1.055 177.601 176.600 -0.090 0.000 1.015 528 K CA 0.053 56.297 56.287 -0.070 0.000 0.949 528 K CB 0.456 32.928 32.500 -0.047 0.000 0.976 528 K HN 0.539 nan 8.250 nan 0.000 0.472 529 T N -0.374 113.985 114.554 -0.324 0.000 2.852 529 T HA 0.374 4.724 4.350 -0.000 0.000 0.281 529 T C 0.498 175.102 174.700 -0.159 0.000 0.993 529 T CA -0.847 61.009 62.100 -0.407 0.000 0.933 529 T CB 0.856 69.311 68.868 -0.689 0.000 1.187 529 T HN 0.409 nan 8.240 nan 0.000 0.559 530 R N 0.064 120.498 120.500 -0.110 0.000 2.594 530 R HA 0.253 4.592 4.340 -0.000 0.000 0.272 530 R C 1.624 177.878 176.300 -0.075 0.000 1.074 530 R CA -0.163 55.904 56.100 -0.056 0.000 1.105 530 R CB 0.011 30.294 30.300 -0.028 0.000 1.008 530 R HN 0.728 nan 8.270 nan 0.000 0.472 531 T N 1.198 115.721 114.554 -0.051 0.000 2.721 531 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 531 T C 1.674 176.344 174.700 -0.050 0.000 1.038 531 T CA 1.626 63.696 62.100 -0.049 0.000 1.145 531 T CB -0.119 68.729 68.868 -0.033 0.000 0.858 531 T HN 0.566 nan 8.240 nan 0.000 0.459 532 Q N 0.225 120.000 119.800 -0.042 0.000 2.234 532 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 532 Q C 0.934 176.905 176.000 -0.047 0.000 0.980 532 Q CA 1.299 57.081 55.803 -0.037 0.000 0.869 532 Q CB 0.087 28.809 28.738 -0.027 0.000 0.912 532 Q HN 0.453 nan 8.270 nan 0.000 0.436 533 D N 0.043 120.399 120.400 -0.073 0.000 2.369 533 D HA 0.047 4.687 4.640 -0.000 0.000 0.211 533 D C 0.459 176.695 176.300 -0.105 0.000 1.077 533 D CA 0.203 54.149 54.000 -0.090 0.000 0.842 533 D CB 0.573 41.296 40.800 -0.128 0.000 0.947 533 D HN 0.192 nan 8.370 nan 0.000 0.509 534 V N -1.636 118.222 119.914 -0.094 0.000 3.295 534 V HA 0.661 4.780 4.120 -0.000 0.000 0.308 534 V C 0.219 176.282 176.094 -0.053 0.000 1.068 534 V CA -0.580 61.669 62.300 -0.085 0.000 1.062 534 V CB 1.851 33.625 31.823 -0.082 0.000 1.162 534 V HN -0.081 nan 8.190 nan 0.000 0.456 535 S N 0.873 116.548 115.700 -0.042 0.000 2.511 535 S HA 0.611 5.081 4.470 -0.000 0.000 0.233 535 S C 0.211 174.797 174.600 -0.024 0.000 1.104 535 S CA 0.659 58.843 58.200 -0.028 0.000 1.129 535 S CB 0.080 63.268 63.200 -0.020 0.000 1.159 535 S HN 2.611 nan 8.310 nan 0.000 0.451 536 G N 5.548 114.335 108.800 -0.023 0.000 2.591 536 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.298 536 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.298 536 G C 0.579 175.467 174.900 -0.020 0.000 1.195 536 G CA 0.603 45.692 45.100 -0.019 0.000 0.989 536 G HN 0.651 nan 8.290 nan 0.000 0.551 537 K N 1.329 121.719 120.400 -0.015 0.000 2.365 537 K HA 0.057 4.377 4.320 -0.000 0.000 0.199 537 K C 1.447 178.038 176.600 -0.015 0.000 1.045 537 K CA 0.622 56.901 56.287 -0.013 0.000 0.962 537 K CB -0.018 32.479 32.500 -0.006 0.000 0.759 537 K HN 0.538 nan 8.250 nan 0.000 0.469 538 R N 1.852 122.343 120.500 -0.016 0.000 2.308 538 R HA 0.077 4.417 4.340 -0.000 0.000 0.325 538 R C 0.412 176.685 176.300 -0.045 0.000 1.161 538 R CA 0.121 56.212 56.100 -0.015 0.000 1.022 538 R CB -0.009 30.292 30.300 0.001 0.000 1.091 538 R HN 0.131 nan 8.270 nan 0.000 0.497 539 T N -2.523 111.995 114.554 -0.061 0.000 3.200 539 T HA 0.139 4.489 4.350 -0.000 0.000 0.284 539 T C 0.244 174.854 174.700 -0.150 0.000 1.009 539 T CA -0.457 61.584 62.100 -0.099 0.000 0.907 539 T CB 0.246 69.069 68.868 -0.075 0.000 1.120 539 T HN 0.351 nan 8.240 nan 0.000 0.534 540 S N 0.170 115.780 115.700 -0.150 0.000 2.588 540 S HA 0.746 5.216 4.470 -0.000 0.000 0.275 540 S C -0.704 173.794 174.600 -0.170 0.000 1.130 540 S CA -1.010 57.071 58.200 -0.198 0.000 0.855 540 S CB 0.600 63.719 63.200 -0.136 0.000 1.116 540 S HN 0.111 nan 8.310 nan 0.000 0.472 541 F N 1.782 121.688 119.950 -0.074 0.000 2.629 541 F HA 0.215 4.742 4.527 -0.000 0.000 0.369 541 F C 1.334 177.215 175.800 0.135 0.000 1.125 541 F CA 0.726 58.742 58.000 0.026 0.000 1.330 541 F CB 0.203 39.231 39.000 0.046 0.000 1.071 541 F HN 0.614 nan 8.300 nan 0.000 0.595 542 E N 2.523 122.915 120.200 0.320 0.000 2.263 542 E HA 0.548 4.898 4.350 -0.000 0.000 0.264 542 E C -1.101 175.597 176.600 0.164 0.000 0.923 542 E CA -1.014 55.542 56.400 0.260 0.000 0.802 542 E CB 2.085 31.936 29.700 0.252 0.000 1.228 542 E HN 0.383 nan 8.360 nan 0.000 0.417 543 L N 2.135 123.459 121.223 0.169 0.000 2.282 543 L HA 0.382 4.722 4.340 -0.000 0.000 0.288 543 L C -0.451 176.428 176.870 0.015 0.000 1.033 543 L CA -0.645 54.232 54.840 0.062 0.000 0.807 543 L CB 0.744 42.882 42.059 0.131 0.000 1.209 543 L HN 0.523 nan 8.230 nan 0.000 0.423 544 H N 1.532 120.459 119.070 -0.237 0.000 2.492 544 H HA 0.396 4.952 4.556 -0.000 0.000 0.345 544 H C -1.119 174.088 175.328 -0.203 0.000 1.136 544 H CA -0.613 55.331 56.048 -0.173 0.000 1.202 544 H CB 1.046 30.655 29.762 -0.255 0.000 1.524 544 H HN 0.463 nan 8.280 nan 0.000 0.506 545 H N 2.896 121.627 119.070 -0.564 0.000 2.652 545 H HA 0.097 4.653 4.556 -0.000 0.000 0.298 545 H C 1.109 175.933 175.328 -0.840 0.000 1.076 545 H CA -0.032 55.684 56.048 -0.554 0.000 1.360 545 H CB 1.260 30.778 29.762 -0.408 0.000 1.421 545 H HN 0.854 nan 8.280 nan 0.000 0.464 546 E N 3.539 123.484 120.200 -0.425 0.000 2.038 546 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 546 E C 0.320 176.846 176.600 -0.123 0.000 1.000 546 E CA 0.989 57.250 56.400 -0.232 0.000 0.803 546 E CB 0.271 29.928 29.700 -0.072 0.000 0.750 546 E HN 0.393 nan 8.360 nan 0.000 0.448 547 K N 1.368 121.714 120.400 -0.089 0.000 2.281 547 K HA 0.250 4.570 4.320 -0.000 0.000 0.272 547 K C -2.606 173.950 176.600 -0.073 0.000 1.048 547 K CA -2.526 53.728 56.287 -0.055 0.000 0.898 547 K CB 1.415 33.888 32.500 -0.043 0.000 1.128 547 K HN -0.135 nan 8.250 nan 0.000 0.460 548 P HA -0.081 nan 4.420 nan 0.000 0.263 548 P C 0.471 177.686 177.300 -0.142 0.000 1.175 548 P CA 0.319 63.381 63.100 -0.064 0.000 0.761 548 P CB 0.464 32.163 31.700 -0.002 0.000 0.794 549 I N 1.892 122.308 120.570 -0.257 0.000 2.335 549 I HA -0.281 3.889 4.170 -0.000 0.000 0.251 549 I C 2.086 178.099 176.117 -0.174 0.000 1.129 549 I CA 1.993 63.116 61.300 -0.295 0.000 1.402 549 I CB -0.567 37.168 38.000 -0.440 0.000 1.069 549 I HN 0.407 nan 8.210 nan 0.000 0.424 550 S N -0.019 115.601 115.700 -0.134 0.000 2.469 550 S HA -0.188 4.282 4.470 -0.000 0.000 0.238 550 S C 1.444 176.005 174.600 -0.065 0.000 0.998 550 S CA 0.763 58.911 58.200 -0.087 0.000 0.957 550 S CB -0.323 62.838 63.200 -0.065 0.000 0.764 550 S HN 0.560 nan 8.310 nan 0.000 0.514 551 Q N 0.911 120.672 119.800 -0.066 0.000 2.241 551 Q HA 0.395 4.734 4.340 -0.000 0.000 0.296 551 Q C -0.491 175.477 176.000 -0.054 0.000 0.889 551 Q CA -0.280 55.495 55.803 -0.047 0.000 1.089 551 Q CB -0.228 28.491 28.738 -0.032 0.000 1.195 551 Q HN 0.725 nan 8.270 nan 0.000 0.451 552 N N -1.669 116.990 118.700 -0.068 0.000 2.925 552 N HA -0.159 4.580 4.740 -0.000 0.000 0.244 552 N C 0.242 175.706 175.510 -0.077 0.000 1.000 552 N CA 0.017 53.029 53.050 -0.064 0.000 0.895 552 N CB -1.012 37.450 38.487 -0.041 0.000 1.119 552 N HN 0.428 nan 8.380 nan 0.000 0.569 553 G N 0.439 109.177 108.800 -0.104 0.000 2.441 553 G HA2 0.456 4.415 3.960 -0.000 0.000 0.243 553 G HA3 0.456 4.415 3.960 -0.000 0.000 0.243 553 G C 0.714 175.527 174.900 -0.145 0.000 1.281 553 G CA 0.236 45.269 45.100 -0.111 0.000 0.854 553 G HN 0.308 nan 8.290 nan 0.000 0.560 554 G N 0.393 109.137 108.800 -0.094 0.000 2.334 554 G HA2 0.278 4.238 3.960 -0.000 0.000 0.261 554 G HA3 0.278 4.238 3.960 -0.000 0.000 0.261 554 G C 1.071 175.874 174.900 -0.161 0.000 1.257 554 G CA -0.346 44.699 45.100 -0.092 0.000 0.935 554 G HN 0.510 nan 8.290 nan 0.000 0.480 555 V N 2.923 122.660 119.914 -0.294 0.000 2.343 555 V HA -0.148 3.972 4.120 -0.000 0.000 0.247 555 V C 1.340 177.162 176.094 -0.454 0.000 1.051 555 V CA 1.440 63.408 62.300 -0.554 0.000 1.036 555 V CB -0.598 30.777 31.823 -0.748 0.000 0.654 555 V HN 0.775 nan 8.190 nan 0.000 0.451 556 Y N -0.982 119.282 120.300 -0.061 0.000 2.681 556 Y HA 0.380 4.930 4.550 -0.000 0.000 0.267 556 Y C 0.446 176.225 175.900 -0.202 0.000 1.166 556 Y CA -1.378 56.579 58.100 -0.238 0.000 1.209 556 Y CB 0.010 38.397 38.460 -0.121 0.000 1.161 556 Y HN 0.173 nan 8.280 nan 0.000 0.534 557 D N 0.815 121.205 120.400 -0.017 0.000 2.393 557 D HA 0.099 4.739 4.640 -0.000 0.000 0.232 557 D C 0.933 177.218 176.300 -0.026 0.000 1.192 557 D CA 0.098 54.099 54.000 0.003 0.000 0.882 557 D CB 0.642 41.445 40.800 0.006 0.000 1.038 557 D HN 0.287 nan 8.370 nan 0.000 0.499 558 M N 1.601 121.207 119.600 0.009 0.000 2.549 558 M HA -0.070 4.410 4.480 -0.000 0.000 0.260 558 M C 0.548 176.875 176.300 0.045 0.000 1.076 558 M CA 0.714 56.044 55.300 0.050 0.000 1.090 558 M CB 0.199 32.892 32.600 0.155 0.000 1.418 558 M HN 0.246 nan 8.290 nan 0.000 0.486 559 D N -0.050 120.368 120.400 0.030 0.000 2.340 559 D HA -0.014 4.626 4.640 -0.000 0.000 0.220 559 D C 0.897 177.200 176.300 0.004 0.000 1.039 559 D CA 0.691 54.707 54.000 0.027 0.000 0.866 559 D CB -0.112 40.704 40.800 0.027 0.000 0.913 559 D HN 0.311 nan 8.370 nan 0.000 0.523 560 N N -0.015 118.673 118.700 -0.020 0.000 2.200 560 N HA 0.151 4.890 4.740 -0.000 0.000 0.224 560 N C -0.628 174.809 175.510 -0.122 0.000 1.179 560 N CA 0.010 53.030 53.050 -0.049 0.000 0.877 560 N CB 0.626 39.095 38.487 -0.030 0.000 1.072 560 N HN -0.037 nan 8.380 nan 0.000 0.519 561 I N 0.475 120.979 120.570 -0.110 0.000 2.530 561 I HA 0.418 4.588 4.170 -0.000 0.000 0.297 561 I C -0.446 175.630 176.117 -0.068 0.000 1.011 561 I CA -0.774 60.420 61.300 -0.177 0.000 1.107 561 I CB 1.989 39.883 38.000 -0.177 0.000 1.285 561 I HN 0.056 nan 8.210 nan 0.000 0.436 562 S N 4.095 119.754 115.700 -0.069 0.000 2.579 562 S HA 0.702 5.171 4.470 -0.000 0.000 0.272 562 S C -1.092 173.502 174.600 -0.011 0.000 1.141 562 S CA -0.818 57.391 58.200 0.014 0.000 0.843 562 S CB 1.893 65.127 63.200 0.056 0.000 1.122 562 S HN 0.225 nan 8.310 nan 0.000 0.468 563 V N 2.133 122.058 119.914 0.018 0.000 2.407 563 V HA 0.719 4.839 4.120 -0.000 0.000 0.278 563 V C 0.065 176.177 176.094 0.030 0.000 1.037 563 V CA -0.346 61.965 62.300 0.017 0.000 0.900 563 V CB 0.665 32.455 31.823 -0.056 0.000 0.983 563 V HN 1.054 nan 8.190 nan 0.000 0.459 564 V N 1.495 121.454 119.914 0.075 0.000 3.078 564 V HA 0.809 4.928 4.120 -0.000 0.000 0.311 564 V C 0.075 176.270 176.094 0.167 0.000 1.138 564 V CA -0.657 61.687 62.300 0.074 0.000 1.007 564 V CB 1.858 33.636 31.823 -0.076 0.000 1.045 564 V HN 0.833 nan 8.190 nan 0.000 0.432 565 T N -0.492 114.132 114.554 0.117 0.000 2.828 565 T HA 0.432 4.781 4.350 -0.000 0.000 0.290 565 T C -1.803 172.905 174.700 0.014 0.000 1.019 565 T CA -1.071 61.016 62.100 -0.022 0.000 1.031 565 T CB 1.087 69.914 68.868 -0.069 0.000 1.001 565 T HN 0.565 nan 8.240 nan 0.000 0.531 566 P HA -0.102 nan 4.420 nan 0.000 0.214 566 P C 1.673 179.002 177.300 0.048 0.000 1.163 566 P CA 1.166 64.290 63.100 0.041 0.000 0.883 566 P CB 0.047 31.733 31.700 -0.023 0.000 0.788 567 K N -0.294 120.106 120.400 0.000 0.000 2.020 567 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 567 K C 2.311 178.922 176.600 0.019 0.000 1.050 567 K CA 1.702 57.989 56.287 0.001 0.000 0.929 567 K CB -0.231 32.257 32.500 -0.019 0.000 0.714 567 K HN -0.203 nan 8.250 nan 0.000 0.443 568 R N 0.182 120.697 120.500 0.024 0.000 2.092 568 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 568 R C 2.109 178.439 176.300 0.049 0.000 1.119 568 R CA 1.974 58.085 56.100 0.020 0.000 0.970 568 R CB -0.784 29.521 30.300 0.010 0.000 0.864 568 R HN 0.500 nan 8.270 nan 0.000 0.440 569 H N -0.691 118.355 119.070 -0.040 0.000 2.352 569 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 569 H C 1.872 177.208 175.328 0.012 0.000 1.097 569 H CA 1.742 57.766 56.048 -0.040 0.000 1.311 569 H CB 0.051 29.843 29.762 0.050 0.000 1.377 569 H HN 0.195 nan 8.280 nan 0.000 0.504 570 I N 0.723 121.345 120.570 0.086 0.000 2.226 570 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 570 I C 1.890 178.015 176.117 0.013 0.000 1.100 570 I CA 1.193 62.503 61.300 0.017 0.000 1.374 570 I CB -0.156 37.846 38.000 0.004 0.000 1.057 570 I HN 0.319 nan 8.210 nan 0.000 0.413 571 D N 0.683 121.084 120.400 0.002 0.000 2.178 571 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 571 D C 2.261 178.532 176.300 -0.049 0.000 0.974 571 D CA 1.178 55.168 54.000 -0.017 0.000 0.841 571 D CB -0.014 40.775 40.800 -0.018 0.000 0.953 571 D HN 0.354 nan 8.370 nan 0.000 0.478 572 I N 0.422 120.935 120.570 -0.096 0.000 2.315 572 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 572 I C 1.489 177.444 176.117 -0.269 0.000 1.117 572 I CA 0.964 62.131 61.300 -0.222 0.000 1.404 572 I CB -0.088 37.666 38.000 -0.412 0.000 1.071 572 I HN 0.057 nan 8.210 nan 0.000 0.419 573 H N 1.996 121.027 119.070 -0.064 0.000 2.592 573 H HA 0.232 4.787 4.556 -0.001 0.000 0.291 573 H C 0.063 175.366 175.328 -0.041 0.000 1.052 573 H CA -0.010 56.008 56.048 -0.050 0.000 1.175 573 H CB -0.059 29.641 29.762 -0.103 0.000 1.378 573 H HN 0.229 nan 8.280 nan 0.000 0.576 574 R N -0.051 120.464 120.500 0.025 0.000 3.322 574 R HA -0.225 4.115 4.340 -0.000 0.000 0.253 574 R C 0.913 177.223 176.300 0.016 0.000 0.987 574 R CA 0.547 56.656 56.100 0.014 0.000 0.666 574 R CB -1.922 28.386 30.300 0.014 0.000 1.072 574 R HN 0.753 nan 8.270 nan 0.000 0.447 575 G N -1.158 107.650 108.800 0.014 0.000 2.184 575 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.206 575 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.206 575 G C 0.122 175.019 174.900 -0.005 0.000 0.995 575 G CA 0.430 45.531 45.100 0.003 0.000 0.651 575 G HN 0.350 nan 8.290 nan 0.000 0.511 576 K N 0.000 120.399 120.400 -0.001 0.000 2.780 576 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 576 K CA 0.000 56.261 56.287 -0.042 0.000 0.838 576 K CB 0.000 32.467 32.500 -0.056 0.000 1.064 576 K HN 0.000 nan 8.250 nan 0.000 0.543