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 3ikf_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDFRIGQGYD VHQLVPGRPL IIGGVTIPYE RGLLXXXDAD VLLHAITDAL DATA SEQUENCE FGAAALGDIG RHFSDTDPRF XXADSRALLR ECASRVAQAG FAIRNVDSTI DATA SEQUENCE IAQAPKLAPH IDAMRANIAA DLDLPLDRVN VKAKTNEKLG YLGRGEGIEA DATA SEQUENCE QAAALVVR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.463 32.600 -0.228 0.000 1.302 2 D N 1.352 121.651 120.400 -0.168 0.000 2.557 2 D HA 0.619 5.259 4.640 0.000 0.000 0.236 2 D C -1.349 174.911 176.300 -0.066 0.000 1.154 2 D CA 0.052 54.024 54.000 -0.047 0.000 0.985 2 D CB -0.718 40.063 40.800 -0.031 0.000 1.010 2 D HN 0.395 nan 8.370 nan 0.000 0.516 3 F N 2.189 122.191 119.950 0.086 0.000 2.375 3 F HA 0.455 4.982 4.527 0.000 0.000 0.333 3 F C 1.216 177.060 175.800 0.073 0.000 1.104 3 F CA -0.261 57.789 58.000 0.083 0.000 1.149 3 F CB 0.881 39.910 39.000 0.049 0.000 1.190 3 F HN -0.085 nan 8.300 nan 0.000 0.533 4 R N 3.495 124.135 120.500 0.234 0.000 2.725 4 R HA 0.598 4.938 4.340 0.000 0.000 0.277 4 R C -0.952 175.380 176.300 0.053 0.000 0.987 4 R CA -0.866 55.289 56.100 0.092 0.000 0.901 4 R CB 2.136 32.409 30.300 -0.045 0.000 1.207 4 R HN 0.783 nan 8.270 nan 0.000 0.463 5 I N -2.029 118.555 120.570 0.023 0.000 2.562 5 I HA 0.890 5.060 4.170 0.000 0.000 0.301 5 I C 0.009 176.114 176.117 -0.019 0.000 1.003 5 I CA -0.848 60.455 61.300 0.005 0.000 1.127 5 I CB 2.437 40.444 38.000 0.012 0.000 1.304 5 I HN 0.544 nan 8.210 nan 0.000 0.446 6 G N 3.683 112.471 108.800 -0.020 0.000 2.642 6 G HA2 0.664 4.624 3.960 0.000 0.000 0.293 6 G HA3 0.664 4.624 3.960 0.000 0.000 0.293 6 G C -1.691 173.212 174.900 0.004 0.000 1.341 6 G CA -0.643 44.448 45.100 -0.014 0.000 0.916 6 G HN 0.848 nan 8.290 nan 0.000 0.474 7 Q N -0.879 118.933 119.800 0.020 0.000 2.421 7 Q HA 0.780 5.120 4.340 0.000 0.000 0.280 7 Q C -0.482 175.555 176.000 0.062 0.000 1.085 7 Q CA -0.893 54.932 55.803 0.037 0.000 0.807 7 Q CB 2.019 30.779 28.738 0.036 0.000 1.405 7 Q HN 1.055 nan 8.270 nan 0.000 0.419 8 G N 0.401 109.251 108.800 0.083 0.000 2.612 8 G HA2 0.605 4.565 3.960 0.000 0.000 0.298 8 G HA3 0.605 4.565 3.960 0.000 0.000 0.298 8 G C -2.334 172.674 174.900 0.179 0.000 1.336 8 G CA -0.847 44.323 45.100 0.117 0.000 0.953 8 G HN 0.635 nan 8.290 nan 0.000 0.482 9 Y N 0.713 121.044 120.300 0.051 0.000 2.513 9 Y HA 0.636 5.186 4.550 -0.000 0.000 0.340 9 Y C -1.858 174.084 175.900 0.069 0.000 1.055 9 Y CA -0.829 57.302 58.100 0.052 0.000 1.020 9 Y CB 2.820 41.304 38.460 0.040 0.000 1.301 9 Y HN 0.665 nan 8.280 nan 0.000 0.453 10 D N 3.071 123.011 120.400 -0.767 0.000 2.717 10 D HA 0.539 5.179 4.640 0.000 0.000 0.223 10 D C -2.094 173.815 176.300 -0.652 0.000 1.240 10 D CA -0.205 53.472 54.000 -0.539 0.000 0.801 10 D CB 2.604 43.359 40.800 -0.075 0.000 1.556 10 D HN 0.545 nan 8.370 nan 0.000 0.462 11 V N 3.385 123.041 119.914 -0.430 0.000 2.888 11 V HA 0.602 4.722 4.120 0.000 0.000 0.309 11 V C -1.640 174.289 176.094 -0.275 0.000 1.114 11 V CA -0.289 61.876 62.300 -0.226 0.000 0.940 11 V CB 2.108 33.877 31.823 -0.090 0.000 1.021 11 V HN 0.709 nan 8.190 nan 0.000 0.426 12 H N 3.522 122.591 119.070 -0.002 0.000 2.895 12 H HA 0.427 4.983 4.556 0.000 0.000 0.373 12 H C -0.972 174.374 175.328 0.029 0.000 1.174 12 H CA -0.670 55.386 56.048 0.014 0.000 1.144 12 H CB 2.361 32.130 29.762 0.011 0.000 1.793 12 H HN 0.650 nan 8.280 nan 0.000 0.551 13 Q N 1.300 121.184 119.800 0.140 0.000 2.392 13 Q HA 0.137 4.478 4.340 0.000 0.000 0.262 13 Q C -0.590 175.475 176.000 0.109 0.000 1.003 13 Q CA -0.327 55.533 55.803 0.096 0.000 0.888 13 Q CB 1.288 30.058 28.738 0.054 0.000 1.260 13 Q HN 0.173 nan 8.270 nan 0.000 0.435 14 L N 4.082 125.368 121.223 0.106 0.000 2.318 14 L HA 0.426 4.766 4.340 0.000 0.000 0.277 14 L C -1.029 175.893 176.870 0.087 0.000 1.008 14 L CA -0.485 54.421 54.840 0.109 0.000 0.846 14 L CB 1.341 43.485 42.059 0.141 0.000 1.220 14 L HN 0.434 nan 8.230 nan 0.000 0.423 15 V N 2.891 122.841 119.914 0.060 0.000 3.114 15 V HA 0.798 4.918 4.120 0.000 0.000 0.308 15 V C -2.736 173.359 176.094 0.002 0.000 1.168 15 V CA -2.328 59.989 62.300 0.029 0.000 1.015 15 V CB 1.724 33.562 31.823 0.025 0.000 1.050 15 V HN 0.549 nan 8.190 nan 0.000 0.433 16 P HA 0.457 nan 4.420 nan 0.000 0.267 16 P C 0.842 178.128 177.300 -0.024 0.000 1.200 16 P CA 1.671 64.744 63.100 -0.045 0.000 0.772 16 P CB 0.877 32.547 31.700 -0.051 0.000 0.855 17 G N 0.649 109.434 108.800 -0.025 0.000 2.205 17 G HA2 -0.127 3.833 3.960 0.000 0.000 0.180 17 G HA3 -0.127 3.833 3.960 0.000 0.000 0.180 17 G C 0.054 174.948 174.900 -0.009 0.000 1.004 17 G CA -0.522 44.569 45.100 -0.015 0.000 0.670 17 G HN 0.526 nan 8.290 nan 0.000 0.496 18 R N 0.224 120.721 120.500 -0.006 0.000 2.808 18 R HA 0.587 4.927 4.340 0.000 0.000 0.272 18 R C -2.777 173.522 176.300 -0.002 0.000 0.995 18 R CA -1.593 54.504 56.100 -0.004 0.000 0.917 18 R CB 2.003 32.303 30.300 -0.000 0.000 1.217 18 R HN 0.139 nan 8.270 nan 0.000 0.471 19 P HA 0.168 nan 4.420 nan 0.000 0.277 19 P C -0.605 176.691 177.300 -0.008 0.000 1.240 19 P CA -0.627 62.468 63.100 -0.008 0.000 0.798 19 P CB 0.778 32.466 31.700 -0.019 0.000 0.979 20 L N 3.331 124.555 121.223 0.001 0.000 2.259 20 L HA 0.390 4.730 4.340 0.000 0.000 0.288 20 L C -0.547 176.284 176.870 -0.065 0.000 1.051 20 L CA -0.202 54.630 54.840 -0.014 0.000 0.824 20 L CB -0.678 41.399 42.059 0.030 0.000 1.206 20 L HN 0.199 nan 8.230 nan 0.000 0.429 21 I N 6.557 127.078 120.570 -0.082 0.000 2.382 21 I HA 0.441 4.611 4.170 0.000 0.000 0.286 21 I C -0.627 175.418 176.117 -0.119 0.000 1.002 21 I CA -0.318 60.921 61.300 -0.101 0.000 1.135 21 I CB 1.333 39.276 38.000 -0.095 0.000 1.288 21 I HN 0.433 nan 8.210 nan 0.000 0.448 22 I N 4.946 125.448 120.570 -0.114 0.000 2.512 22 I HA 0.407 4.577 4.170 0.000 0.000 0.287 22 I C 0.753 176.817 176.117 -0.087 0.000 1.069 22 I CA -0.621 60.615 61.300 -0.107 0.000 1.056 22 I CB 2.029 39.974 38.000 -0.092 0.000 1.229 22 I HN 0.822 nan 8.210 nan 0.000 0.429 23 G N 4.107 112.855 108.800 -0.087 0.000 2.305 23 G HA2 -0.082 3.878 3.960 0.000 0.000 0.287 23 G HA3 -0.082 3.878 3.960 0.000 0.000 0.287 23 G C 0.986 175.853 174.900 -0.055 0.000 1.036 23 G CA 0.654 45.716 45.100 -0.063 0.000 0.887 23 G HN 1.650 nan 8.290 nan 0.000 0.505 24 G N -3.276 105.484 108.800 -0.067 0.000 2.184 24 G HA2 -0.033 3.927 3.960 0.000 0.000 0.264 24 G HA3 -0.033 3.927 3.960 0.000 0.000 0.264 24 G C 0.350 175.219 174.900 -0.053 0.000 0.975 24 G CA 0.620 45.687 45.100 -0.055 0.000 0.642 24 G HN 1.715 nan 8.290 nan 0.000 0.536 25 V N 1.588 121.463 119.914 -0.065 0.000 2.384 25 V HA 0.549 4.669 4.120 0.000 0.000 0.287 25 V C 0.580 176.607 176.094 -0.112 0.000 1.020 25 V CA -0.242 62.014 62.300 -0.074 0.000 0.850 25 V CB 1.664 33.448 31.823 -0.065 0.000 0.987 25 V HN 0.256 nan 8.190 nan 0.000 0.436 26 T N 6.914 121.409 114.554 -0.098 0.000 2.794 26 T HA 0.548 4.899 4.350 0.000 0.000 0.296 26 T C -0.106 174.499 174.700 -0.159 0.000 0.949 26 T CA 0.264 62.303 62.100 -0.102 0.000 1.101 26 T CB 0.158 68.990 68.868 -0.061 0.000 0.905 26 T HN 0.393 nan 8.240 nan 0.000 0.516 27 I N 6.308 126.771 120.570 -0.179 0.000 2.389 27 I HA 0.300 4.470 4.170 0.000 0.000 0.288 27 I C -2.026 174.044 176.117 -0.079 0.000 0.999 27 I CA -2.758 58.388 61.300 -0.258 0.000 1.129 27 I CB 1.977 39.748 38.000 -0.382 0.000 1.288 27 I HN 0.356 nan 8.210 nan 0.000 0.444 28 P HA 0.042 nan 4.420 nan 0.000 0.262 28 P C -1.359 176.041 177.300 0.166 0.000 1.199 28 P CA 0.458 63.591 63.100 0.055 0.000 0.763 28 P CB 0.371 32.105 31.700 0.057 0.000 0.790 29 Y N 0.718 121.003 120.300 -0.024 0.000 2.641 29 Y HA 0.327 4.877 4.550 -0.000 0.000 0.333 29 Y C 1.159 177.053 175.900 -0.009 0.000 1.174 29 Y CA -0.384 57.708 58.100 -0.013 0.000 1.057 29 Y CB 0.760 39.210 38.460 -0.017 0.000 1.322 29 Y HN 0.282 nan 8.280 nan 0.000 0.457 30 E N 2.802 122.626 120.200 -0.627 0.000 2.515 30 E HA 0.148 4.498 4.350 0.000 0.000 0.201 30 E C 0.105 176.447 176.600 -0.431 0.000 1.071 30 E CA 1.008 57.114 56.400 -0.491 0.000 0.880 30 E CB -0.162 29.242 29.700 -0.493 0.000 0.828 30 E HN 0.551 nan 8.360 nan 0.000 0.540 31 R N -3.030 117.211 120.500 -0.432 0.000 2.885 31 R HA 0.754 5.094 4.340 0.000 0.000 0.260 31 R C -0.073 176.278 176.300 0.085 0.000 1.107 31 R CA -0.437 55.603 56.100 -0.100 0.000 0.978 31 R CB 2.304 32.590 30.300 -0.023 0.000 1.227 31 R HN 0.238 nan 8.270 nan 0.000 0.473 32 G N 0.157 109.002 108.800 0.076 0.000 2.608 32 G HA2 0.511 4.471 3.960 0.000 0.000 0.291 32 G HA3 0.511 4.471 3.960 0.000 0.000 0.291 32 G C -1.723 173.205 174.900 0.046 0.000 1.425 32 G CA -0.857 44.280 45.100 0.062 0.000 0.787 32 G HN 0.239 nan 8.290 nan 0.000 0.484 33 L N 0.515 121.745 121.223 0.011 0.000 2.307 33 L HA 0.546 4.887 4.340 0.000 0.000 0.282 33 L C 0.236 177.097 176.870 -0.016 0.000 1.051 33 L CA -0.690 54.152 54.840 0.003 0.000 0.804 33 L CB 1.442 43.469 42.059 -0.054 0.000 1.197 33 L HN 0.289 nan 8.230 nan 0.000 0.431 39 A N 0.639 123.347 122.820 -0.185 0.000 2.869 39 A HA -0.150 4.170 4.320 0.000 0.000 0.280 39 A C 0.154 177.374 177.584 -0.606 0.000 1.458 39 A CA 0.858 52.586 52.037 -0.515 0.000 0.776 39 A CB -2.203 16.480 19.000 -0.530 0.000 1.028 39 A HN 0.437 nan 8.150 nan 0.000 0.547 40 D N 0.694 120.766 120.400 -0.547 0.000 2.455 40 D HA 0.327 4.967 4.640 0.000 0.000 0.234 40 D C 1.689 177.622 176.300 -0.611 0.000 1.224 40 D CA 0.607 54.322 54.000 -0.475 0.000 0.999 40 D CB 0.226 40.830 40.800 -0.328 0.000 1.072 40 D HN 0.791 nan 8.370 nan 0.000 0.514 41 V N 2.744 122.460 119.914 -0.330 0.000 2.278 41 V HA -0.300 3.820 4.120 0.000 0.000 0.251 41 V C 2.363 178.382 176.094 -0.127 0.000 1.062 41 V CA 1.315 63.544 62.300 -0.118 0.000 1.038 41 V CB -1.039 30.783 31.823 -0.001 0.000 0.646 41 V HN 0.445 nan 8.190 nan 0.000 0.447 42 L N -0.129 121.018 121.223 -0.127 0.000 2.056 42 L HA -0.026 4.314 4.340 0.000 0.000 0.207 42 L C 2.351 179.183 176.870 -0.063 0.000 1.078 42 L CA 1.827 56.621 54.840 -0.077 0.000 0.749 42 L CB -0.530 41.489 42.059 -0.066 0.000 0.901 42 L HN 0.287 nan 8.230 nan 0.000 0.433 43 L N -1.330 119.830 121.223 -0.105 0.000 2.093 43 L HA -0.220 4.120 4.340 0.000 0.000 0.208 43 L C 2.507 179.419 176.870 0.070 0.000 1.085 43 L CA 1.447 56.260 54.840 -0.044 0.000 0.755 43 L CB -0.988 41.034 42.059 -0.061 0.000 0.904 43 L HN 0.449 nan 8.230 nan 0.000 0.435 44 H N -0.278 118.802 119.070 0.016 0.000 2.321 44 H HA -0.125 4.431 4.556 0.000 0.000 0.300 44 H C 2.409 177.762 175.328 0.042 0.000 1.087 44 H CA 0.746 56.826 56.048 0.052 0.000 1.319 44 H CB 0.068 29.884 29.762 0.090 0.000 1.379 44 H HN 0.389 nan 8.280 nan 0.000 0.501 45 A N 1.298 124.203 122.820 0.141 0.000 1.883 45 A HA -0.181 4.140 4.320 0.000 0.000 0.217 45 A C 2.398 180.017 177.584 0.059 0.000 1.186 45 A CA 1.615 53.699 52.037 0.078 0.000 0.624 45 A CB -0.797 18.218 19.000 0.025 0.000 0.822 45 A HN 0.318 nan 8.150 nan 0.000 0.444 46 I N -0.454 120.134 120.570 0.031 0.000 2.286 46 I HA -0.229 3.941 4.170 0.000 0.000 0.248 46 I C 2.579 178.678 176.117 -0.030 0.000 1.115 46 I CA 1.700 62.999 61.300 -0.002 0.000 1.392 46 I CB -0.587 37.403 38.000 -0.017 0.000 1.065 46 I HN 0.281 nan 8.210 nan 0.000 0.418 47 T N -0.194 114.357 114.554 -0.005 0.000 2.708 47 T HA -0.204 4.146 4.350 0.000 0.000 0.266 47 T C 1.619 176.279 174.700 -0.066 0.000 1.037 47 T CA 1.607 63.661 62.100 -0.077 0.000 1.146 47 T CB -0.309 68.597 68.868 0.063 0.000 0.865 47 T HN 0.278 nan 8.240 nan 0.000 0.435 48 D N 1.026 121.480 120.400 0.090 0.000 2.123 48 D HA -0.043 4.597 4.640 0.000 0.000 0.196 48 D C 2.321 178.674 176.300 0.087 0.000 0.992 48 D CA 1.274 55.362 54.000 0.148 0.000 0.833 48 D CB -0.452 40.435 40.800 0.145 0.000 0.954 48 D HN 0.368 nan 8.370 nan 0.000 0.455 49 A N 0.253 123.095 122.820 0.037 0.000 1.908 49 A HA -0.159 4.162 4.320 0.000 0.000 0.218 49 A C 2.456 180.018 177.584 -0.037 0.000 1.181 49 A CA 1.113 53.155 52.037 0.009 0.000 0.627 49 A CB -0.785 18.217 19.000 0.004 0.000 0.818 49 A HN 0.275 nan 8.150 nan 0.000 0.445 50 L N -2.146 119.014 121.223 -0.105 0.000 2.027 50 L HA -0.142 4.198 4.340 0.000 0.000 0.206 50 L C 2.462 179.235 176.870 -0.162 0.000 1.074 50 L CA 1.195 55.925 54.840 -0.183 0.000 0.745 50 L CB -0.558 41.326 42.059 -0.293 0.000 0.898 50 L HN 0.336 nan 8.230 nan 0.000 0.433 51 F N 0.373 120.263 119.950 -0.101 0.000 2.171 51 F HA -0.121 4.406 4.527 0.000 0.000 0.300 51 F C 2.447 178.187 175.800 -0.099 0.000 1.090 51 F CA 1.136 59.058 58.000 -0.130 0.000 1.293 51 F CB -1.469 37.440 39.000 -0.151 0.000 1.013 51 F HN 0.022 nan 8.300 nan 0.000 0.486 52 G N -0.543 108.325 108.800 0.112 0.000 2.421 52 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 52 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 52 G C 1.937 176.814 174.900 -0.039 0.000 1.171 52 G CA 0.949 46.072 45.100 0.037 0.000 0.775 52 G HN 0.457 nan 8.290 nan 0.000 0.543 53 A N 1.028 123.795 122.820 -0.090 0.000 1.933 53 A HA 0.287 4.607 4.320 0.000 0.000 0.218 53 A C 2.708 180.053 177.584 -0.398 0.000 1.175 53 A CA 2.193 54.120 52.037 -0.184 0.000 0.628 53 A CB -0.618 18.280 19.000 -0.170 0.000 0.814 53 A HN 0.830 nan 8.150 nan 0.000 0.444 54 A N -1.644 120.932 122.820 -0.408 0.000 2.167 54 A HA 0.430 4.750 4.320 0.000 0.000 0.214 54 A C 1.526 178.997 177.584 -0.189 0.000 1.151 54 A CA 1.241 52.928 52.037 -0.583 0.000 0.735 54 A CB -0.853 18.024 19.000 -0.205 0.000 0.802 54 A HN 2.094 nan 8.150 nan 0.000 0.467 55 A N -1.702 121.070 122.820 -0.080 0.000 2.846 55 A HA -0.141 4.179 4.320 0.000 0.000 0.287 55 A C 0.553 178.169 177.584 0.053 0.000 1.469 55 A CA 1.048 53.088 52.037 0.006 0.000 0.757 55 A CB -2.276 16.736 19.000 0.020 0.000 1.033 55 A HN 0.642 nan 8.150 nan 0.000 0.516 56 L N -1.031 120.242 121.223 0.085 0.000 2.872 56 L HA 0.487 4.827 4.340 0.000 0.000 0.245 56 L C 1.628 178.528 176.870 0.050 0.000 1.211 56 L CA 0.538 55.447 54.840 0.115 0.000 1.013 56 L CB -0.180 42.008 42.059 0.215 0.000 1.326 56 L HN 1.509 nan 8.230 nan 0.000 0.525 57 G N 1.532 110.334 108.800 0.003 0.000 2.554 57 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 57 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 57 G C -0.746 174.135 174.900 -0.030 0.000 1.172 57 G CA 0.129 45.199 45.100 -0.050 0.000 0.950 57 G HN 0.496 nan 8.290 nan 0.000 0.557 58 D N -1.809 118.536 120.400 -0.093 0.000 2.643 58 D HA 0.586 5.227 4.640 0.000 0.000 0.283 58 D C 1.145 177.386 176.300 -0.098 0.000 1.242 58 D CA -0.071 53.917 54.000 -0.020 0.000 0.863 58 D CB 0.580 41.389 40.800 0.016 0.000 1.382 58 D HN 0.976 nan 8.370 nan 0.000 0.444 59 I N 0.298 120.917 120.570 0.080 0.000 2.208 59 I HA -0.110 4.061 4.170 0.000 0.000 0.245 59 I C 1.987 178.071 176.117 -0.054 0.000 1.097 59 I CA 2.245 63.600 61.300 0.093 0.000 1.363 59 I CB -0.369 37.749 38.000 0.196 0.000 1.051 59 I HN 0.621 nan 8.210 nan 0.000 0.413 60 G N 0.279 109.050 108.800 -0.048 0.000 2.442 60 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 60 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 60 G C 1.755 176.583 174.900 -0.121 0.000 1.141 60 G CA 0.672 45.736 45.100 -0.060 0.000 0.763 60 G HN 0.375 nan 8.290 nan 0.000 0.554 61 R N -1.010 119.373 120.500 -0.195 0.000 2.119 61 R HA 0.079 4.419 4.340 0.000 0.000 0.222 61 R C 2.295 178.320 176.300 -0.458 0.000 1.088 61 R CA 0.876 56.801 56.100 -0.291 0.000 0.984 61 R CB -0.240 29.867 30.300 -0.322 0.000 0.884 61 R HN 0.441 nan 8.270 nan 0.000 0.447 62 H N -1.030 117.664 119.070 -0.628 0.000 2.384 62 H HA 0.037 4.593 4.556 0.000 0.000 0.300 62 H C -0.049 174.795 175.328 -0.808 0.000 1.057 62 H CA 0.917 56.410 56.048 -0.924 0.000 1.370 62 H CB 0.380 29.151 29.762 -1.652 0.000 1.417 62 H HN 0.019 nan 8.280 nan 0.000 0.527 63 F N 0.977 120.857 119.950 -0.116 0.000 2.453 63 F HA 0.274 4.801 4.527 0.000 0.000 0.358 63 F C 0.463 176.208 175.800 -0.092 0.000 1.129 63 F CA -0.869 56.956 58.000 -0.290 0.000 1.200 63 F CB 0.861 39.540 39.000 -0.535 0.000 1.431 63 F HN -0.193 nan 8.300 nan 0.000 0.503 64 S N 0.829 116.619 115.700 0.151 0.000 2.560 64 S HA 0.270 4.740 4.470 0.000 0.000 0.284 64 S C 1.369 176.058 174.600 0.147 0.000 1.327 64 S CA 0.574 58.842 58.200 0.114 0.000 1.055 64 S CB 0.404 63.664 63.200 0.101 0.000 0.868 64 S HN 0.777 nan 8.310 nan 0.000 0.506 65 D N 1.521 121.977 120.400 0.093 0.000 2.392 65 D HA 0.006 4.646 4.640 0.000 0.000 0.228 65 D C 1.642 177.998 176.300 0.093 0.000 1.003 65 D CA 1.356 55.410 54.000 0.090 0.000 0.917 65 D CB -0.563 40.273 40.800 0.061 0.000 0.890 65 D HN 0.745 nan 8.370 nan 0.000 0.532 66 T N -4.631 109.982 114.554 0.097 0.000 2.987 66 T HA 0.087 4.437 4.350 0.000 0.000 0.248 66 T C 0.761 175.519 174.700 0.097 0.000 0.997 66 T CA 0.338 62.486 62.100 0.080 0.000 1.013 66 T CB -0.058 68.842 68.868 0.053 0.000 1.077 66 T HN 0.178 nan 8.240 nan 0.000 0.483 67 D N 3.872 124.357 120.400 0.141 0.000 2.923 67 D HA -0.025 4.615 4.640 0.000 0.000 0.220 67 D C -1.491 174.852 176.300 0.072 0.000 1.099 67 D CA -0.687 53.404 54.000 0.152 0.000 0.807 67 D CB 1.170 42.172 40.800 0.337 0.000 1.155 67 D HN 0.117 nan 8.370 nan 0.000 0.524 68 P HA -0.132 nan 4.420 nan 0.000 0.223 68 P C 1.103 178.310 177.300 -0.156 0.000 1.144 68 P CA 1.506 64.573 63.100 -0.056 0.000 0.783 68 P CB 0.166 31.836 31.700 -0.050 0.000 0.771 69 R N -1.790 118.503 120.500 -0.345 0.000 2.297 69 R HA 0.226 4.566 4.340 0.000 0.000 0.197 69 R C 0.579 176.351 176.300 -0.879 0.000 0.943 69 R CA 0.834 56.510 56.100 -0.706 0.000 1.038 69 R CB -1.107 28.569 30.300 -1.039 0.000 0.957 69 R HN 0.202 nan 8.270 nan 0.000 0.484 74 D N 0.514 120.926 120.400 0.021 0.000 2.432 74 D HA 0.540 5.181 4.640 0.000 0.000 0.258 74 D C 1.005 177.296 176.300 -0.014 0.000 1.146 74 D CA 0.243 54.246 54.000 0.007 0.000 1.015 74 D CB 0.754 41.552 40.800 -0.004 0.000 1.107 74 D HN 0.185 nan 8.370 nan 0.000 0.529 75 S N -0.659 115.041 115.700 0.001 0.000 2.419 75 S HA -0.120 4.350 4.470 0.000 0.000 0.233 75 S C 1.751 176.332 174.600 -0.031 0.000 1.016 75 S CA 0.709 58.918 58.200 0.016 0.000 0.974 75 S CB -0.275 62.943 63.200 0.031 0.000 0.786 75 S HN 0.432 nan 8.310 nan 0.000 0.492 76 R N 1.331 121.807 120.500 -0.040 0.000 2.092 76 R HA 0.047 4.387 4.340 0.000 0.000 0.231 76 R C 2.621 178.886 176.300 -0.057 0.000 1.119 76 R CA 1.189 57.263 56.100 -0.044 0.000 0.970 76 R CB -0.509 29.771 30.300 -0.034 0.000 0.864 76 R HN 0.415 nan 8.270 nan 0.000 0.440 77 A N 1.684 124.467 122.820 -0.060 0.000 1.877 77 A HA -0.116 4.204 4.320 0.000 0.000 0.216 77 A C 2.237 179.723 177.584 -0.163 0.000 1.186 77 A CA 1.100 53.097 52.037 -0.066 0.000 0.620 77 A CB -0.574 18.412 19.000 -0.024 0.000 0.822 77 A HN 0.149 nan 8.150 nan 0.000 0.443 78 L N -1.093 119.952 121.223 -0.296 0.000 2.042 78 L HA -0.204 4.136 4.340 0.000 0.000 0.210 78 L C 2.597 179.275 176.870 -0.321 0.000 1.076 78 L CA 1.351 55.800 54.840 -0.652 0.000 0.749 78 L CB -0.710 40.959 42.059 -0.650 0.000 0.893 78 L HN 0.456 nan 8.230 nan 0.000 0.432 79 L N 0.067 121.204 121.223 -0.144 0.000 2.017 79 L HA -0.201 4.140 4.340 0.000 0.000 0.208 79 L C 2.797 179.621 176.870 -0.076 0.000 1.073 79 L CA 1.707 56.496 54.840 -0.086 0.000 0.745 79 L CB -0.532 41.492 42.059 -0.059 0.000 0.894 79 L HN 0.082 nan 8.230 nan 0.000 0.432 80 R N -0.674 119.790 120.500 -0.060 0.000 2.096 80 R HA -0.232 4.108 4.340 0.000 0.000 0.240 80 R C 2.237 178.542 176.300 0.008 0.000 1.139 80 R CA 1.632 57.717 56.100 -0.026 0.000 0.952 80 R CB -0.461 29.830 30.300 -0.015 0.000 0.854 80 R HN 0.391 nan 8.270 nan 0.000 0.436 81 E N 0.792 121.001 120.200 0.015 0.000 2.051 81 E HA -0.188 4.162 4.350 0.000 0.000 0.192 81 E C 1.979 178.722 176.600 0.239 0.000 0.991 81 E CA 1.430 57.916 56.400 0.143 0.000 0.799 81 E CB -0.670 29.118 29.700 0.146 0.000 0.748 81 E HN 0.332 nan 8.360 nan 0.000 0.449 82 C N 0.531 119.969 119.300 0.230 0.000 2.363 82 C HA -0.230 4.230 4.460 0.000 0.000 0.274 82 C C 2.787 177.679 174.990 -0.163 0.000 1.183 82 C CA 2.268 61.228 59.018 -0.096 0.000 1.771 82 C CB -1.468 25.983 27.740 -0.481 0.000 2.059 82 C HN 0.541 nan 8.230 nan 0.000 0.455 83 A N -0.948 121.814 122.820 -0.096 0.000 1.969 83 A HA -0.082 4.239 4.320 0.000 0.000 0.218 83 A C 2.436 180.030 177.584 0.016 0.000 1.169 83 A CA 2.156 54.159 52.037 -0.058 0.000 0.635 83 A CB -1.066 17.909 19.000 -0.042 0.000 0.810 83 A HN 0.722 nan 8.150 nan 0.000 0.445 84 S N -0.751 114.983 115.700 0.056 0.000 2.371 84 S HA -0.121 4.349 4.470 0.000 0.000 0.224 84 S C 2.162 176.831 174.600 0.115 0.000 1.029 84 S CA 1.186 59.436 58.200 0.084 0.000 0.978 84 S CB -0.277 62.981 63.200 0.097 0.000 0.833 84 S HN 0.612 nan 8.310 nan 0.000 0.466 85 R N 0.257 120.852 120.500 0.157 0.000 2.081 85 R HA -0.039 4.301 4.340 0.000 0.000 0.235 85 R C 2.249 178.662 176.300 0.189 0.000 1.131 85 R CA 1.599 57.821 56.100 0.203 0.000 0.960 85 R CB -0.649 29.831 30.300 0.300 0.000 0.856 85 R HN 0.304 nan 8.270 nan 0.000 0.436 86 V N 1.002 120.997 119.914 0.136 0.000 2.287 86 V HA -0.300 3.821 4.120 0.000 0.000 0.248 86 V C 2.434 178.650 176.094 0.203 0.000 1.053 86 V CA 2.067 64.460 62.300 0.155 0.000 1.027 86 V CB -0.858 30.983 31.823 0.030 0.000 0.646 86 V HN 0.456 nan 8.190 nan 0.000 0.447 87 A N -0.989 121.905 122.820 0.124 0.000 1.908 87 A HA -0.276 4.044 4.320 0.000 0.000 0.218 87 A C 2.188 179.815 177.584 0.073 0.000 1.181 87 A CA 1.840 53.932 52.037 0.092 0.000 0.627 87 A CB -0.509 18.527 19.000 0.060 0.000 0.818 87 A HN 0.526 nan 8.150 nan 0.000 0.445 88 Q N -0.820 119.033 119.800 0.088 0.000 2.167 88 Q HA -0.018 4.323 4.340 0.000 0.000 0.202 88 Q C 2.251 178.285 176.000 0.057 0.000 0.970 88 Q CA 1.309 57.152 55.803 0.066 0.000 0.855 88 Q CB -0.606 28.182 28.738 0.083 0.000 0.911 88 Q HN 0.668 nan 8.270 nan 0.000 0.438 89 A N -0.370 122.520 122.820 0.117 0.000 2.172 89 A HA 0.161 4.481 4.320 0.000 0.000 0.216 89 A C 1.456 178.957 177.584 -0.138 0.000 1.154 89 A CA 1.353 53.460 52.037 0.116 0.000 0.701 89 A CB -0.260 18.955 19.000 0.358 0.000 0.789 89 A HN 0.443 nan 8.150 nan 0.000 0.465 90 G N -2.876 105.821 108.800 -0.172 0.000 2.154 90 G HA2 -0.162 3.798 3.960 0.000 0.000 0.186 90 G HA3 -0.162 3.798 3.960 0.000 0.000 0.186 90 G C -0.183 174.420 174.900 -0.495 0.000 1.000 90 G CA -0.121 44.763 45.100 -0.360 0.000 0.664 90 G HN 0.318 nan 8.290 nan 0.000 0.513 91 F N 1.348 121.293 119.950 -0.008 0.000 2.436 91 F HA 0.755 5.283 4.527 0.001 0.000 0.340 91 F C 0.608 176.396 175.800 -0.020 0.000 1.113 91 F CA -0.507 57.481 58.000 -0.020 0.000 1.022 91 F CB 2.030 41.027 39.000 -0.006 0.000 1.128 91 F HN 0.291 nan 8.300 nan 0.000 0.466 92 A N 4.619 127.524 122.820 0.143 0.000 2.290 92 A HA 0.684 5.005 4.320 0.000 0.000 0.310 92 A C -0.278 177.365 177.584 0.098 0.000 1.202 92 A CA -0.631 51.457 52.037 0.084 0.000 0.837 92 A CB 0.107 19.127 19.000 0.033 0.000 1.139 92 A HN 0.753 nan 8.150 nan 0.000 0.509 93 I N 3.247 123.858 120.570 0.070 0.000 2.471 93 I HA 0.133 4.303 4.170 0.000 0.000 0.286 93 I C 1.232 177.387 176.117 0.062 0.000 1.079 93 I CA -0.443 60.889 61.300 0.054 0.000 1.398 93 I CB 0.655 38.668 38.000 0.021 0.000 1.403 93 I HN 0.736 nan 8.210 nan 0.000 0.530 94 R N 4.401 124.953 120.500 0.085 0.000 2.087 94 R HA 0.179 4.519 4.340 0.000 0.000 0.216 94 R C 0.270 176.607 176.300 0.062 0.000 1.114 94 R CA 0.683 56.843 56.100 0.100 0.000 1.002 94 R CB -0.291 30.118 30.300 0.182 0.000 0.903 94 R HN 0.873 nan 8.270 nan 0.000 0.445 95 N N -1.133 117.595 118.700 0.046 0.000 3.127 95 N HA 0.106 4.847 4.740 0.000 0.000 0.239 95 N C -1.546 173.970 175.510 0.011 0.000 1.407 95 N CA -0.475 52.589 53.050 0.024 0.000 0.891 95 N CB 1.753 40.251 38.487 0.019 0.000 1.447 95 N HN -0.225 nan 8.380 nan 0.000 0.507 96 V N 0.420 120.336 119.914 0.003 0.000 2.789 96 V HA 0.516 4.636 4.120 0.000 0.000 0.311 96 V C -1.092 175.001 176.094 -0.003 0.000 1.073 96 V CA -0.442 61.856 62.300 -0.004 0.000 0.921 96 V CB 1.767 33.584 31.823 -0.011 0.000 1.009 96 V HN 0.914 nan 8.190 nan 0.000 0.426 97 D N 1.881 122.280 120.400 -0.002 0.000 2.645 97 D HA 0.835 5.475 4.640 0.000 0.000 0.228 97 D C -0.836 175.465 176.300 0.001 0.000 1.148 97 D CA -0.029 53.970 54.000 -0.002 0.000 0.860 97 D CB 2.565 43.365 40.800 -0.001 0.000 1.548 97 D HN 0.777 nan 8.370 nan 0.000 0.460 98 S N 0.182 115.882 115.700 0.000 0.000 2.588 98 S HA 0.785 5.255 4.470 0.000 0.000 0.269 98 S C -1.308 173.293 174.600 0.001 0.000 1.157 98 S CA -0.814 57.388 58.200 0.002 0.000 0.824 98 S CB 1.727 64.925 63.200 -0.003 0.000 1.126 98 S HN 0.316 nan 8.310 nan 0.000 0.464 99 T N 1.393 115.950 114.554 0.004 0.000 2.921 99 T HA 0.573 4.923 4.350 0.000 0.000 0.297 99 T C -0.824 173.873 174.700 -0.005 0.000 1.013 99 T CA -0.433 61.668 62.100 0.001 0.000 0.990 99 T CB 0.791 69.663 68.868 0.008 0.000 1.023 99 T HN 0.624 nan 8.240 nan 0.000 0.447 100 I N 3.353 123.916 120.570 -0.012 0.000 2.359 100 I HA 0.476 4.646 4.170 0.000 0.000 0.294 100 I C -0.326 175.781 176.117 -0.018 0.000 0.987 100 I CA -0.741 60.547 61.300 -0.019 0.000 1.225 100 I CB 1.270 39.255 38.000 -0.026 0.000 1.366 100 I HN 0.478 nan 8.210 nan 0.000 0.466 101 I N 6.238 126.798 120.570 -0.017 0.000 2.328 101 I HA 0.657 4.827 4.170 0.000 0.000 0.287 101 I C -0.047 176.055 176.117 -0.025 0.000 1.012 101 I CA -0.264 61.024 61.300 -0.020 0.000 1.195 101 I CB 1.173 39.163 38.000 -0.017 0.000 1.350 101 I HN 0.635 nan 8.210 nan 0.000 0.464 102 A N 4.515 127.314 122.820 -0.035 0.000 2.427 102 A HA 0.453 4.773 4.320 0.000 0.000 0.298 102 A C 0.132 177.687 177.584 -0.049 0.000 1.036 102 A CA -0.497 51.515 52.037 -0.042 0.000 0.701 102 A CB 1.965 20.926 19.000 -0.066 0.000 1.250 102 A HN 0.597 nan 8.150 nan 0.000 0.412 103 Q N 1.015 120.794 119.800 -0.035 0.000 2.230 103 Q HA 0.348 4.689 4.340 0.000 0.000 0.202 103 Q C 0.409 176.383 176.000 -0.042 0.000 0.963 103 Q CA 2.007 57.794 55.803 -0.027 0.000 0.866 103 Q CB 0.105 28.842 28.738 -0.002 0.000 0.931 103 Q HN 1.529 nan 8.270 nan 0.000 0.452 104 A N -0.495 122.270 122.820 -0.092 0.000 2.599 104 A HA 0.589 4.909 4.320 0.000 0.000 0.294 104 A C -2.804 174.485 177.584 -0.491 0.000 1.055 104 A CA -1.183 50.740 52.037 -0.190 0.000 0.683 104 A CB 0.731 19.700 19.000 -0.052 0.000 1.278 104 A HN 0.081 nan 8.150 nan 0.000 0.412 105 P HA 0.498 nan 4.420 nan 0.000 0.279 105 P C -0.012 177.182 177.300 -0.176 0.000 1.282 105 P CA -0.156 62.689 63.100 -0.424 0.000 0.788 105 P CB 0.330 31.770 31.700 -0.434 0.000 1.139 106 K N 0.927 121.280 120.400 -0.078 0.000 2.453 106 K HA 0.066 4.386 4.320 0.000 0.000 0.280 106 K C 0.947 177.550 176.600 0.005 0.000 1.045 106 K CA 0.409 56.673 56.287 -0.038 0.000 1.059 106 K CB -1.308 31.174 32.500 -0.029 0.000 0.901 106 K HN 0.478 nan 8.250 nan 0.000 0.475 107 L N 1.615 122.838 121.223 0.002 0.000 2.463 107 L HA 0.093 4.433 4.340 0.000 0.000 0.219 107 L C 2.976 179.854 176.870 0.014 0.000 1.088 107 L CA 0.816 55.693 54.840 0.063 0.000 0.849 107 L CB -0.049 42.020 42.059 0.017 0.000 1.012 107 L HN 0.851 nan 8.230 nan 0.000 0.468 108 A N 1.527 124.322 122.820 -0.041 0.000 1.927 108 A HA -0.174 4.146 4.320 0.000 0.000 0.220 108 A C -0.120 177.386 177.584 -0.130 0.000 1.185 108 A CA 1.905 53.902 52.037 -0.066 0.000 0.639 108 A CB -1.822 17.142 19.000 -0.061 0.000 0.820 108 A HN 0.275 nan 8.150 nan 0.000 0.451 109 P HA -0.117 nan 4.420 nan 0.000 0.223 109 P C 0.663 177.696 177.300 -0.444 0.000 1.144 109 P CA 1.182 64.042 63.100 -0.400 0.000 0.783 109 P CB -0.133 31.216 31.700 -0.586 0.000 0.771 110 H N -2.280 116.773 119.070 -0.029 0.000 2.586 110 H HA 0.194 4.750 4.556 0.000 0.000 0.273 110 H C 1.746 177.057 175.328 -0.028 0.000 0.997 110 H CA -0.123 55.908 56.048 -0.029 0.000 1.177 110 H CB 0.206 29.947 29.762 -0.034 0.000 1.471 110 H HN 0.083 nan 8.280 nan 0.000 0.538 111 I N 1.345 121.933 120.570 0.030 0.000 2.179 111 I HA -0.233 3.938 4.170 0.000 0.000 0.242 111 I C 1.872 177.994 176.117 0.008 0.000 1.088 111 I CA 1.124 62.433 61.300 0.015 0.000 1.357 111 I CB -0.653 37.343 38.000 -0.007 0.000 1.051 111 I HN 0.170 nan 8.210 nan 0.000 0.409 112 D N 0.988 121.387 120.400 -0.001 0.000 2.149 112 D HA -0.146 4.494 4.640 0.000 0.000 0.198 112 D C 2.215 178.519 176.300 0.007 0.000 0.990 112 D CA 1.615 55.614 54.000 -0.002 0.000 0.839 112 D CB 0.150 40.945 40.800 -0.009 0.000 0.948 112 D HN 0.333 nan 8.370 nan 0.000 0.460 113 A N 1.000 123.832 122.820 0.020 0.000 1.898 113 A HA -0.161 4.159 4.320 0.000 0.000 0.216 113 A C 2.301 179.892 177.584 0.012 0.000 1.181 113 A CA 1.269 53.319 52.037 0.022 0.000 0.620 113 A CB -0.519 18.507 19.000 0.043 0.000 0.819 113 A HN 0.139 nan 8.150 nan 0.000 0.442 114 M N -1.030 118.579 119.600 0.015 0.000 2.086 114 M HA -0.173 4.308 4.480 0.000 0.000 0.261 114 M C 2.368 178.664 176.300 -0.006 0.000 1.067 114 M CA 1.719 57.019 55.300 -0.001 0.000 1.116 114 M CB -0.436 32.163 32.600 -0.002 0.000 1.348 114 M HN 0.318 nan 8.290 nan 0.000 0.407 115 R N 0.427 120.926 120.500 -0.003 0.000 2.091 115 R HA -0.106 4.234 4.340 0.000 0.000 0.238 115 R C 2.444 178.741 176.300 -0.006 0.000 1.136 115 R CA 1.531 57.628 56.100 -0.005 0.000 0.959 115 R CB -0.620 29.677 30.300 -0.004 0.000 0.856 115 R HN 0.418 nan 8.270 nan 0.000 0.437 116 A N 1.695 124.513 122.820 -0.003 0.000 1.877 116 A HA -0.203 4.117 4.320 0.000 0.000 0.216 116 A C 1.751 179.331 177.584 -0.007 0.000 1.186 116 A CA 1.623 53.658 52.037 -0.004 0.000 0.620 116 A CB -0.482 18.517 19.000 -0.001 0.000 0.822 116 A HN 0.263 nan 8.150 nan 0.000 0.443 117 N N 0.211 118.906 118.700 -0.009 0.000 2.084 117 N HA -0.116 4.624 4.740 0.000 0.000 0.190 117 N C 1.648 177.148 175.510 -0.017 0.000 1.030 117 N CA 1.729 54.770 53.050 -0.014 0.000 0.849 117 N CB -0.528 37.948 38.487 -0.018 0.000 1.012 117 N HN 0.571 nan 8.380 nan 0.000 0.423 118 I N 1.089 121.648 120.570 -0.018 0.000 2.252 118 I HA -0.202 3.968 4.170 0.000 0.000 0.245 118 I C 2.334 178.441 176.117 -0.017 0.000 1.102 118 I CA 1.024 62.312 61.300 -0.020 0.000 1.385 118 I CB -0.306 37.682 38.000 -0.021 0.000 1.064 118 I HN 0.055 nan 8.210 nan 0.000 0.414 119 A N 0.782 123.595 122.820 -0.011 0.000 1.902 119 A HA -0.179 4.141 4.320 0.000 0.000 0.217 119 A C 2.554 180.133 177.584 -0.007 0.000 1.181 119 A CA 1.909 53.942 52.037 -0.008 0.000 0.623 119 A CB -0.953 18.044 19.000 -0.005 0.000 0.818 119 A HN 0.421 nan 8.150 nan 0.000 0.443 120 A N 0.346 123.162 122.820 -0.008 0.000 1.859 120 A HA -0.256 4.064 4.320 0.000 0.000 0.217 120 A C 1.789 179.367 177.584 -0.008 0.000 1.198 120 A CA 2.056 54.089 52.037 -0.007 0.000 0.629 120 A CB -0.846 18.150 19.000 -0.007 0.000 0.830 120 A HN 0.465 nan 8.150 nan 0.000 0.446 121 D N -0.227 120.165 120.400 -0.013 0.000 2.182 121 D HA -0.099 4.541 4.640 0.000 0.000 0.201 121 D C 1.637 177.926 176.300 -0.018 0.000 0.986 121 D CA 1.030 55.019 54.000 -0.018 0.000 0.847 121 D CB -0.249 40.535 40.800 -0.026 0.000 0.942 121 D HN 0.464 nan 8.370 nan 0.000 0.467 122 L N -0.065 121.148 121.223 -0.018 0.000 2.592 122 L HA 0.032 4.372 4.340 0.000 0.000 0.227 122 L C 0.135 177.001 176.870 -0.007 0.000 1.127 122 L CA -0.106 54.723 54.840 -0.018 0.000 0.884 122 L CB 0.026 42.071 42.059 -0.023 0.000 1.065 122 L HN -0.089 nan 8.230 nan 0.000 0.457 123 D N 1.083 121.481 120.400 -0.003 0.000 2.689 123 D HA -0.218 4.423 4.640 0.000 0.000 0.237 123 D C -0.483 175.819 176.300 0.004 0.000 1.148 123 D CA 0.703 54.704 54.000 0.002 0.000 0.656 123 D CB -0.902 39.901 40.800 0.006 0.000 1.050 123 D HN 0.161 nan 8.370 nan 0.000 0.426 124 L N -0.038 121.187 121.223 0.002 0.000 2.334 124 L HA 0.604 4.944 4.340 0.000 0.000 0.273 124 L C -1.671 175.202 176.870 0.005 0.000 1.013 124 L CA -2.126 52.718 54.840 0.006 0.000 0.816 124 L CB 1.550 43.612 42.059 0.004 0.000 1.278 124 L HN -0.094 nan 8.230 nan 0.000 0.431 125 P HA -0.042 nan 4.420 nan 0.000 0.265 125 P C 0.483 177.786 177.300 0.005 0.000 1.193 125 P CA -0.223 62.881 63.100 0.007 0.000 0.765 125 P CB 0.627 32.333 31.700 0.010 0.000 0.823 126 L N 3.350 124.574 121.223 0.003 0.000 2.127 126 L HA -0.191 4.150 4.340 0.000 0.000 0.211 126 L C 1.441 178.311 176.870 0.001 0.000 1.089 126 L CA 2.011 56.851 54.840 0.001 0.000 0.757 126 L CB -0.903 41.156 42.059 -0.000 0.000 0.899 126 L HN 0.412 nan 8.230 nan 0.000 0.434 127 D N -1.693 118.708 120.400 0.003 0.000 2.352 127 D HA -0.128 4.512 4.640 0.000 0.000 0.232 127 D C 1.538 177.841 176.300 0.004 0.000 1.055 127 D CA 0.494 54.495 54.000 0.002 0.000 0.891 127 D CB -0.288 40.514 40.800 0.003 0.000 0.897 127 D HN 0.349 nan 8.370 nan 0.000 0.529 128 R N -0.345 120.159 120.500 0.006 0.000 2.509 128 R HA 0.295 4.635 4.340 0.000 0.000 0.300 128 R C -0.564 175.739 176.300 0.004 0.000 0.985 128 R CA -0.149 55.956 56.100 0.008 0.000 1.092 128 R CB 1.383 31.692 30.300 0.015 0.000 1.237 128 R HN 0.018 nan 8.270 nan 0.000 0.546 129 V N 0.942 120.857 119.914 0.001 0.000 2.531 129 V HA 0.308 4.428 4.120 0.000 0.000 0.301 129 V C -0.946 175.145 176.094 -0.004 0.000 1.034 129 V CA -1.060 61.238 62.300 -0.003 0.000 0.865 129 V CB 1.937 33.757 31.823 -0.005 0.000 0.995 129 V HN 0.116 nan 8.190 nan 0.000 0.424 130 N N 2.673 121.370 118.700 -0.005 0.000 2.225 130 N HA 0.793 5.533 4.740 0.000 0.000 0.298 130 N C -1.579 173.927 175.510 -0.006 0.000 1.076 130 N CA -0.348 52.698 53.050 -0.006 0.000 0.792 130 N CB 2.328 40.812 38.487 -0.005 0.000 1.498 130 N HN 0.401 nan 8.380 nan 0.000 0.474 131 V N 2.350 122.260 119.914 -0.007 0.000 2.709 131 V HA 0.531 4.652 4.120 0.000 0.000 0.308 131 V C -0.642 175.447 176.094 -0.008 0.000 1.062 131 V CA -0.779 61.516 62.300 -0.008 0.000 0.901 131 V CB 1.840 33.658 31.823 -0.008 0.000 1.003 131 V HN 0.615 nan 8.190 nan 0.000 0.425 132 K N 2.531 122.926 120.400 -0.008 0.000 2.328 132 K HA 0.912 5.232 4.320 0.000 0.000 0.246 132 K C -0.737 175.857 176.600 -0.010 0.000 0.955 132 K CA -0.730 55.551 56.287 -0.009 0.000 0.817 132 K CB 2.764 35.260 32.500 -0.007 0.000 1.208 132 K HN 0.775 nan 8.250 nan 0.000 0.432 133 A N 2.243 125.055 122.820 -0.013 0.000 2.342 133 A HA 0.630 4.950 4.320 0.000 0.000 0.323 133 A C -0.957 176.617 177.584 -0.017 0.000 1.125 133 A CA -0.728 51.300 52.037 -0.016 0.000 0.785 133 A CB 0.828 19.817 19.000 -0.017 0.000 1.221 133 A HN 0.484 nan 8.150 nan 0.000 0.463 134 K N 0.761 121.150 120.400 -0.019 0.000 2.482 134 K HA 0.660 4.980 4.320 0.000 0.000 0.257 134 K C -0.126 176.458 176.600 -0.026 0.000 0.969 134 K CA -0.396 55.879 56.287 -0.020 0.000 0.842 134 K CB 1.954 34.444 32.500 -0.016 0.000 1.359 134 K HN 0.895 nan 8.250 nan 0.000 0.441 135 T N -2.262 112.276 114.554 -0.026 0.000 2.923 135 T HA 0.314 4.664 4.350 0.000 0.000 0.281 135 T C 0.474 175.154 174.700 -0.033 0.000 0.995 135 T CA -0.449 61.633 62.100 -0.030 0.000 0.985 135 T CB 1.049 69.901 68.868 -0.026 0.000 1.114 135 T HN 0.391 nan 8.240 nan 0.000 0.548 136 N N 0.242 118.917 118.700 -0.041 0.000 2.251 136 N HA 0.123 4.863 4.740 0.000 0.000 0.217 136 N C -0.247 175.238 175.510 -0.042 0.000 1.124 136 N CA -0.061 52.957 53.050 -0.052 0.000 0.843 136 N CB -0.378 38.056 38.487 -0.088 0.000 1.024 136 N HN 0.638 nan 8.380 nan 0.000 0.501 137 E N 0.549 120.732 120.200 -0.029 0.000 2.440 137 E HA -0.287 4.064 4.350 0.000 0.000 0.246 137 E C -0.383 176.205 176.600 -0.020 0.000 1.165 137 E CA 0.625 57.012 56.400 -0.022 0.000 0.726 137 E CB -1.379 28.309 29.700 -0.020 0.000 1.271 137 E HN 0.541 nan 8.360 nan 0.000 0.397 138 K N -1.925 118.462 120.400 -0.021 0.000 3.281 138 K HA -0.216 4.104 4.320 0.000 0.000 0.295 138 K C 0.118 176.705 176.600 -0.020 0.000 1.233 138 K CA 1.102 57.380 56.287 -0.014 0.000 0.866 138 K CB -1.194 31.303 32.500 -0.004 0.000 1.265 138 K HN 0.246 nan 8.250 nan 0.000 0.482 139 L N 0.614 121.814 121.223 -0.039 0.000 2.309 139 L HA 0.576 4.916 4.340 0.000 0.000 0.282 139 L C 1.230 178.048 176.870 -0.086 0.000 1.036 139 L CA 0.291 55.103 54.840 -0.047 0.000 0.806 139 L CB 1.615 43.647 42.059 -0.046 0.000 1.220 139 L HN 0.327 nan 8.230 nan 0.000 0.429 140 G N 1.566 110.329 108.800 -0.063 0.000 2.752 140 G HA2 -0.369 3.591 3.960 0.000 0.000 0.234 140 G HA3 -0.369 3.591 3.960 0.000 0.000 0.234 140 G C 0.198 175.056 174.900 -0.070 0.000 1.367 140 G CA 0.567 45.616 45.100 -0.086 0.000 0.879 140 G HN 0.899 nan 8.290 nan 0.000 0.563 141 Y N -1.399 118.918 120.300 0.029 0.000 2.193 141 Y HA 0.018 4.568 4.550 0.001 0.000 0.285 141 Y C 2.758 178.679 175.900 0.035 0.000 1.166 141 Y CA 1.859 59.978 58.100 0.032 0.000 1.181 141 Y CB -0.661 37.819 38.460 0.034 0.000 0.976 141 Y HN 0.398 nan 8.280 nan 0.000 0.520 142 L N 0.661 121.642 121.223 -0.403 0.000 2.017 142 L HA -0.106 4.234 4.340 0.000 0.000 0.208 142 L C 2.817 179.641 176.870 -0.077 0.000 1.073 142 L CA 1.438 56.163 54.840 -0.192 0.000 0.745 142 L CB -1.143 40.735 42.059 -0.301 0.000 0.894 142 L HN 0.529 nan 8.230 nan 0.000 0.432 143 G N -0.606 108.137 108.800 -0.096 0.000 2.471 143 G HA2 -0.181 3.779 3.960 0.000 0.000 0.219 143 G HA3 -0.181 3.779 3.960 0.000 0.000 0.219 143 G C 1.652 176.552 174.900 0.001 0.000 1.125 143 G CA 0.094 45.170 45.100 -0.041 0.000 0.775 143 G HN 0.297 nan 8.290 nan 0.000 0.548 144 R N -0.242 120.271 120.500 0.021 0.000 2.310 144 R HA 0.215 4.555 4.340 0.000 0.000 0.202 144 R C 1.604 177.948 176.300 0.074 0.000 0.933 144 R CA 0.411 56.542 56.100 0.051 0.000 1.054 144 R CB 0.213 30.553 30.300 0.066 0.000 0.985 144 R HN 0.314 nan 8.270 nan 0.000 0.489 145 G N 1.651 110.498 108.800 0.078 0.000 2.176 145 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 145 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 145 G C 0.349 175.328 174.900 0.131 0.000 1.024 145 G CA 0.394 45.558 45.100 0.107 0.000 0.755 145 G HN 0.445 nan 8.290 nan 0.000 0.507 146 E N -0.629 119.661 120.200 0.151 0.000 2.474 146 E HA 0.417 4.767 4.350 0.000 0.000 0.194 146 E C 1.388 178.094 176.600 0.177 0.000 1.041 146 E CA 0.573 57.067 56.400 0.157 0.000 0.874 146 E CB 0.520 30.320 29.700 0.167 0.000 0.914 146 E HN 0.807 nan 8.360 nan 0.000 0.498 147 G N 0.215 109.146 108.800 0.219 0.000 2.559 147 G HA2 0.566 4.526 3.960 0.000 0.000 0.291 147 G HA3 0.566 4.526 3.960 0.000 0.000 0.291 147 G C -1.628 173.373 174.900 0.168 0.000 1.424 147 G CA -0.821 44.406 45.100 0.213 0.000 0.786 147 G HN -0.012 nan 8.290 nan 0.000 0.485 148 I N 0.267 120.917 120.570 0.133 0.000 2.582 148 I HA 0.447 4.617 4.170 0.000 0.000 0.292 148 I C -0.367 175.783 176.117 0.055 0.000 1.066 148 I CA -0.669 60.674 61.300 0.071 0.000 1.053 148 I CB 2.561 40.580 38.000 0.032 0.000 1.241 148 I HN 0.623 nan 8.210 nan 0.000 0.421 149 E N 4.493 124.704 120.200 0.018 0.000 2.221 149 E HA 0.818 5.168 4.350 0.000 0.000 0.268 149 E C -1.494 175.068 176.600 -0.064 0.000 0.933 149 E CA -0.729 55.643 56.400 -0.046 0.000 0.809 149 E CB 2.210 31.915 29.700 0.008 0.000 1.190 149 E HN 0.697 nan 8.360 nan 0.000 0.406 150 A N 3.149 125.894 122.820 -0.125 0.000 2.401 150 A HA 0.509 4.829 4.320 0.000 0.000 0.310 150 A C -1.177 176.377 177.584 -0.049 0.000 1.075 150 A CA -0.638 51.358 52.037 -0.070 0.000 0.746 150 A CB 1.679 20.643 19.000 -0.059 0.000 1.277 150 A HN 0.660 nan 8.150 nan 0.000 0.425 151 Q N -0.173 119.635 119.800 0.014 0.000 2.375 151 Q HA 0.717 5.057 4.340 0.000 0.000 0.271 151 Q C -0.725 175.300 176.000 0.041 0.000 1.074 151 Q CA -0.693 55.148 55.803 0.064 0.000 0.808 151 Q CB 2.589 31.378 28.738 0.084 0.000 1.327 151 Q HN 1.059 nan 8.270 nan 0.000 0.441 152 A N 0.958 123.809 122.820 0.051 0.000 2.498 152 A HA 0.936 5.257 4.320 0.000 0.000 0.298 152 A C -1.642 175.960 177.584 0.030 0.000 1.075 152 A CA -0.494 51.562 52.037 0.031 0.000 0.714 152 A CB 1.776 20.789 19.000 0.022 0.000 1.299 152 A HN 0.687 nan 8.150 nan 0.000 0.407 153 A N 0.206 123.035 122.820 0.016 0.000 2.386 153 A HA 0.946 5.266 4.320 0.000 0.000 0.311 153 A C -0.326 177.259 177.584 0.001 0.000 1.068 153 A CA 0.005 52.049 52.037 0.010 0.000 0.743 153 A CB 1.470 20.475 19.000 0.009 0.000 1.258 153 A HN 2.510 nan 8.150 nan 0.000 0.429 154 A N 1.143 123.961 122.820 -0.003 0.000 2.422 154 A HA 0.699 5.019 4.320 0.000 0.000 0.302 154 A C -1.512 176.073 177.584 0.002 0.000 1.041 154 A CA -0.402 51.631 52.037 -0.007 0.000 0.708 154 A CB 1.270 20.253 19.000 -0.028 0.000 1.257 154 A HN 1.572 nan 8.150 nan 0.000 0.414 155 L N 3.199 124.436 121.223 0.024 0.000 2.307 155 L HA 0.812 5.152 4.340 0.000 0.000 0.284 155 L C -0.206 176.721 176.870 0.096 0.000 1.023 155 L CA -0.281 54.599 54.840 0.068 0.000 0.810 155 L CB 1.745 43.852 42.059 0.080 0.000 1.231 155 L HN 1.037 nan 8.230 nan 0.000 0.423 156 V N 3.018 123.001 119.914 0.115 0.000 3.141 156 V HA 0.883 5.003 4.120 0.000 0.000 0.312 156 V C -1.391 174.813 176.094 0.182 0.000 1.157 156 V CA -0.813 61.559 62.300 0.121 0.000 1.041 156 V CB 1.895 33.725 31.823 0.012 0.000 1.071 156 V HN 0.666 nan 8.190 nan 0.000 0.441 157 V N 1.308 121.309 119.914 0.145 0.000 2.808 157 V HA 0.709 4.830 4.120 0.000 0.000 0.308 157 V C -0.240 175.884 176.094 0.050 0.000 1.099 157 V CA -0.506 61.754 62.300 -0.067 0.000 0.920 157 V CB 1.924 33.415 31.823 -0.553 0.000 1.014 157 V HN 1.277 nan 8.190 nan 0.000 0.425 158 R N 0.000 120.482 120.500 -0.029 0.000 2.786 158 R HA 0.000 4.340 4.340 0.000 0.000 0.208 158 R CA 0.000 55.941 56.100 -0.266 0.000 0.921 158 R CB 0.000 30.080 30.300 -0.367 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535