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 1rah_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTHDNKLQVE AIKRGTVIDH IPAQIGFKLL SLFKLTETDQ RITIGLNLPS DATA SEQUENCE GEMGRKDLIK IENTFLSEDQ VDQLALYAPQ ATVNRIDNYE VVGKSRPSLP DATA SEQUENCE ERIDNVLVCP NSNCISHAEP VSSSFAVRKR ANDIALKCKY CEKEFSHNVV DATA SEQUENCE LAN 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 0.000 176.136 176.300 -0.273 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.060 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 T N 1.375 115.825 114.554 -0.175 0.000 3.579 2 T HA 0.377 4.727 4.350 -0.000 0.000 0.360 2 T C -0.606 174.095 174.700 0.002 0.000 1.285 2 T CA -0.506 61.491 62.100 -0.172 0.000 1.127 2 T CB 0.521 69.364 68.868 -0.042 0.000 1.244 2 T HN 0.839 nan 8.240 nan 0.000 0.476 3 H N 2.567 121.606 119.070 -0.052 0.000 4.247 3 H HA -0.114 4.442 4.556 -0.000 0.000 0.242 3 H C 0.794 176.111 175.328 -0.019 0.000 0.539 3 H CA 0.599 56.629 56.048 -0.031 0.000 1.224 3 H CB -1.447 28.296 29.762 -0.030 0.000 1.393 3 H HN 0.593 nan 8.280 nan 0.000 0.927 4 D N 1.340 121.794 120.400 0.090 0.000 2.327 4 D HA -0.227 4.413 4.640 -0.000 0.000 0.205 4 D C 0.886 177.214 176.300 0.047 0.000 1.036 4 D CA 2.505 56.541 54.000 0.059 0.000 0.897 4 D CB -0.124 40.697 40.800 0.035 0.000 1.117 4 D HN 0.890 nan 8.370 nan 0.000 0.471 5 N N -1.398 117.323 118.700 0.035 0.000 5.131 5 N HA -0.240 4.500 4.740 -0.000 0.000 0.362 5 N C -0.354 175.165 175.510 0.015 0.000 1.524 5 N CA 1.099 54.163 53.050 0.023 0.000 2.717 5 N CB -0.217 38.283 38.487 0.023 0.000 0.499 5 N HN 0.333 nan 8.380 nan 0.000 0.748 6 K N 0.324 120.729 120.400 0.010 0.000 2.374 6 K HA 0.229 4.549 4.320 -0.000 0.000 0.196 6 K C 0.847 177.449 176.600 0.003 0.000 1.023 6 K CA 0.415 56.706 56.287 0.006 0.000 1.103 6 K CB 0.202 32.706 32.500 0.005 0.000 0.848 6 K HN 0.428 nan 8.250 nan 0.000 0.528 7 L N 1.125 122.350 121.223 0.003 0.000 2.509 7 L HA 0.059 4.399 4.340 -0.000 0.000 0.222 7 L C 0.834 177.703 176.870 -0.003 0.000 1.123 7 L CA 1.042 55.882 54.840 0.001 0.000 0.856 7 L CB 0.034 42.095 42.059 0.003 0.000 0.985 7 L HN 0.428 nan 8.230 nan 0.000 0.456 8 Q N -0.297 119.502 119.800 -0.003 0.000 3.087 8 Q HA 0.468 4.808 4.340 -0.000 0.000 0.202 8 Q C -0.845 175.156 176.000 0.001 0.000 0.763 8 Q CA -0.405 55.393 55.803 -0.008 0.000 1.023 8 Q CB -0.630 nan 28.738 nan 0.000 1.570 8 Q HN -0.067 nan 8.270 nan 0.000 0.494 9 V N 1.121 121.037 119.914 0.003 0.000 3.237 9 V HA 0.433 4.553 4.120 -0.000 0.000 0.305 9 V C 0.692 176.800 176.094 0.023 0.000 1.096 9 V CA -0.091 62.217 62.300 0.014 0.000 1.130 9 V CB 1.422 33.251 31.823 0.010 0.000 1.048 9 V HN 0.873 nan 8.190 nan 0.000 0.484 10 E N 0.517 120.741 120.200 0.039 0.000 2.320 10 E HA 0.627 4.977 4.350 -0.000 0.000 0.264 10 E C -0.232 176.410 176.600 0.071 0.000 0.923 10 E CA -0.757 55.677 56.400 0.057 0.000 0.796 10 E CB 1.894 31.643 29.700 0.081 0.000 1.262 10 E HN 0.983 nan 8.360 nan 0.000 0.428 11 A N 1.836 124.715 122.820 0.098 0.000 1.924 11 A HA -0.180 4.140 4.320 -0.000 0.000 0.337 11 A C 0.185 177.895 177.584 0.209 0.000 0.749 11 A CA 0.901 53.041 52.037 0.171 0.000 1.513 11 A CB -1.432 17.688 19.000 0.199 0.000 0.617 11 A HN 0.513 nan 8.150 nan 0.000 0.212 12 I N 0.376 121.039 120.570 0.154 0.000 2.488 12 I HA 0.715 4.885 4.170 -0.000 0.000 0.299 12 I C 0.222 176.345 176.117 0.010 0.000 0.984 12 I CA -1.137 60.212 61.300 0.081 0.000 1.250 12 I CB 1.748 39.745 38.000 -0.005 0.000 1.389 12 I HN 0.657 nan 8.210 nan 0.000 0.488 13 K N 4.705 125.011 120.400 -0.156 0.000 2.265 13 K HA 0.546 4.866 4.320 -0.000 0.000 0.267 13 K C -0.466 176.002 176.600 -0.220 0.000 0.994 13 K CA -0.812 55.189 56.287 -0.477 0.000 0.860 13 K CB 1.448 33.447 32.500 -0.834 0.000 1.099 13 K HN 0.744 nan 8.250 nan 0.000 0.448 14 R N 1.340 121.745 120.500 -0.159 0.000 1.234 14 R HA -0.125 4.215 4.340 -0.000 0.000 0.419 14 R C -0.420 175.794 176.300 -0.143 0.000 1.334 14 R CA 1.383 57.473 56.100 -0.016 0.000 1.106 14 R CB -1.236 29.081 30.300 0.030 0.000 3.296 14 R HN 1.345 nan 8.270 nan 0.000 0.499 15 G N 1.578 110.151 108.800 -0.378 0.000 2.340 15 G HA2 0.078 4.038 3.960 -0.000 0.000 0.282 15 G HA3 0.078 4.038 3.960 -0.000 0.000 0.282 15 G C -1.345 173.182 174.900 -0.622 0.000 1.312 15 G CA -0.202 44.446 45.100 -0.753 0.000 0.942 15 G HN 0.619 nan 8.290 nan 0.000 0.495 16 T N -0.297 113.989 114.554 -0.447 0.000 2.856 16 T HA 0.671 5.021 4.350 -0.000 0.000 0.283 16 T C -0.569 174.049 174.700 -0.136 0.000 1.008 16 T CA -0.484 61.465 62.100 -0.251 0.000 0.997 16 T CB 1.985 70.720 68.868 -0.222 0.000 0.992 16 T HN 0.986 nan 8.240 nan 0.000 0.454 17 V N 3.581 123.449 119.914 -0.076 0.000 2.483 17 V HA 0.456 4.576 4.120 -0.000 0.000 0.297 17 V C -0.568 175.504 176.094 -0.036 0.000 1.027 17 V CA -0.770 61.501 62.300 -0.050 0.000 0.855 17 V CB 1.420 33.225 31.823 -0.029 0.000 0.995 17 V HN 0.792 nan 8.190 nan 0.000 0.424 18 I N 4.422 124.969 120.570 -0.040 0.000 2.307 18 I HA 0.431 4.601 4.170 -0.000 0.000 0.289 18 I C -0.223 175.873 176.117 -0.035 0.000 1.021 18 I CA 0.130 61.412 61.300 -0.029 0.000 1.224 18 I CB 1.196 39.174 38.000 -0.036 0.000 1.376 18 I HN 0.591 nan 8.210 nan 0.000 0.470 19 D N 3.340 123.719 120.400 -0.035 0.000 2.414 19 D HA 0.404 5.044 4.640 -0.000 0.000 0.241 19 D C -0.208 176.042 176.300 -0.084 0.000 1.008 19 D CA -0.349 53.585 54.000 -0.110 0.000 1.001 19 D CB 0.763 41.473 40.800 -0.150 0.000 1.277 19 D HN 0.530 nan 8.370 nan 0.000 0.538 20 H N -0.652 118.427 119.070 0.016 0.000 2.826 20 H HA -0.146 4.410 4.556 -0.000 0.000 0.306 20 H C -0.399 174.944 175.328 0.025 0.000 1.235 20 H CA 0.305 56.364 56.048 0.019 0.000 1.150 20 H CB -1.406 28.366 29.762 0.017 0.000 1.409 20 H HN 0.267 nan 8.280 nan 0.000 0.420 21 I N 1.460 122.062 120.570 0.054 0.000 2.416 21 I HA 0.161 4.331 4.170 -0.000 0.000 0.288 21 I C -1.726 174.435 176.117 0.074 0.000 1.051 21 I CA -1.833 59.505 61.300 0.064 0.000 1.375 21 I CB 0.862 38.886 38.000 0.040 0.000 1.407 21 I HN -0.039 nan 8.210 nan 0.000 0.516 22 P HA -0.014 nan 4.420 nan 0.000 0.268 22 P C -0.540 176.801 177.300 0.069 0.000 1.208 22 P CA -0.246 62.901 63.100 0.079 0.000 0.777 22 P CB 0.469 32.218 31.700 0.082 0.000 0.875 23 A N 2.782 125.637 122.820 0.058 0.000 2.531 23 A HA 0.003 4.323 4.320 -0.000 0.000 0.236 23 A C 0.890 178.508 177.584 0.058 0.000 1.062 23 A CA 0.266 52.333 52.037 0.050 0.000 0.760 23 A CB -0.561 18.462 19.000 0.039 0.000 0.995 23 A HN 0.693 nan 8.150 nan 0.000 0.501 24 Q N -0.461 119.374 119.800 0.059 0.000 2.305 24 Q HA -0.213 4.127 4.340 -0.000 0.000 0.203 24 Q C 0.839 176.900 176.000 0.101 0.000 0.663 24 Q CA 1.544 57.390 55.803 0.072 0.000 1.389 24 Q CB -1.673 27.098 28.738 0.055 0.000 1.566 24 Q HN 0.814 nan 8.270 nan 0.000 0.755 25 I N -1.219 119.412 120.570 0.101 0.000 2.852 25 I HA 0.015 4.185 4.170 -0.000 0.000 0.264 25 I C 2.457 178.629 176.117 0.091 0.000 1.179 25 I CA 1.440 62.806 61.300 0.111 0.000 1.480 25 I CB -1.462 36.616 38.000 0.130 0.000 1.111 25 I HN 0.211 nan 8.210 nan 0.000 0.441 26 G N 1.199 110.054 108.800 0.092 0.000 2.491 26 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.218 26 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.218 26 G C 1.708 176.667 174.900 0.099 0.000 1.180 26 G CA 0.736 45.884 45.100 0.080 0.000 0.774 26 G HN 0.305 nan 8.290 nan 0.000 0.562 27 F N 1.441 121.390 119.950 -0.002 0.000 2.102 27 F HA 0.016 4.543 4.527 -0.000 0.000 0.298 27 F C 2.642 178.428 175.800 -0.023 0.000 1.105 27 F CA 2.012 60.006 58.000 -0.010 0.000 1.239 27 F CB -0.248 38.746 39.000 -0.010 0.000 0.991 27 F HN 0.096 nan 8.300 nan 0.000 0.474 28 K N 0.263 120.693 120.400 0.050 0.000 2.034 28 K HA -0.239 4.081 4.320 -0.000 0.000 0.214 28 K C 2.129 178.606 176.600 -0.205 0.000 1.051 28 K CA 2.265 58.500 56.287 -0.086 0.000 0.931 28 K CB -0.492 31.997 32.500 -0.018 0.000 0.715 28 K HN 0.361 nan 8.250 nan 0.000 0.446 29 L N 0.489 121.649 121.223 -0.104 0.000 2.056 29 L HA -0.205 4.134 4.340 -0.000 0.000 0.207 29 L C 2.350 179.209 176.870 -0.018 0.000 1.078 29 L CA 0.442 55.298 54.840 0.026 0.000 0.749 29 L CB -0.428 41.658 42.059 0.044 0.000 0.901 29 L HN 0.227 nan 8.230 nan 0.000 0.433 30 L N 0.014 121.150 121.223 -0.145 0.000 2.012 30 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 30 L C 2.925 179.637 176.870 -0.263 0.000 1.073 30 L CA 2.383 57.109 54.840 -0.190 0.000 0.748 30 L CB -1.513 40.389 42.059 -0.263 0.000 0.891 30 L HN 0.411 nan 8.230 nan 0.000 0.431 31 S N -1.123 114.310 115.700 -0.444 0.000 2.357 31 S HA -0.122 4.347 4.470 -0.000 0.000 0.221 31 S C 2.031 176.461 174.600 -0.283 0.000 1.031 31 S CA 0.498 58.466 58.200 -0.387 0.000 0.982 31 S CB -0.725 62.172 63.200 -0.505 0.000 0.853 31 S HN 0.199 nan 8.310 nan 0.000 0.458 32 L N 0.343 121.361 121.223 -0.343 0.000 2.083 32 L HA 0.239 4.579 4.340 -0.000 0.000 0.209 32 L C 1.232 177.735 176.870 -0.611 0.000 1.083 32 L CA 1.448 55.976 54.840 -0.520 0.000 0.752 32 L CB -0.895 40.686 42.059 -0.798 0.000 0.899 32 L HN 0.323 nan 8.230 nan 0.000 0.433 33 F N -0.099 119.764 119.950 -0.146 0.000 2.730 33 F HA 0.185 4.711 4.527 -0.000 0.000 0.295 33 F C 0.721 176.473 175.800 -0.081 0.000 1.143 33 F CA -0.835 57.108 58.000 -0.094 0.000 1.367 33 F CB -0.319 38.628 39.000 -0.089 0.000 0.970 33 F HN -0.145 nan 8.300 nan 0.000 0.514 34 K N 0.451 120.842 120.400 -0.015 0.000 3.139 34 K HA -0.242 4.077 4.320 -0.000 0.000 0.261 34 K C 1.023 177.619 176.600 -0.007 0.000 0.895 34 K CA 0.393 56.662 56.287 -0.030 0.000 0.664 34 K CB -2.220 30.265 32.500 -0.024 0.000 1.388 34 K HN 0.520 nan 8.250 nan 0.000 0.472 35 L N -0.065 121.157 121.223 -0.002 0.000 2.265 35 L HA -0.143 4.197 4.340 -0.000 0.000 0.215 35 L C 2.207 179.064 176.870 -0.022 0.000 1.117 35 L CA 1.875 56.711 54.840 -0.005 0.000 0.782 35 L CB -0.672 41.381 42.059 -0.011 0.000 0.914 35 L HN 0.440 nan 8.230 nan 0.000 0.441 36 T N -4.107 110.428 114.554 -0.033 0.000 3.088 36 T HA -0.061 4.289 4.350 -0.000 0.000 0.259 36 T C 0.922 175.610 174.700 -0.020 0.000 1.122 36 T CA 0.182 62.264 62.100 -0.030 0.000 1.095 36 T CB -0.182 68.660 68.868 -0.043 0.000 0.930 36 T HN 0.265 nan 8.240 nan 0.000 0.508 37 E N 1.962 122.152 120.200 -0.017 0.000 1.979 37 E HA 0.341 4.691 4.350 -0.000 0.000 0.285 37 E C -0.307 176.288 176.600 -0.007 0.000 1.188 37 E CA -0.272 56.121 56.400 -0.011 0.000 1.214 37 E CB 0.151 29.844 29.700 -0.010 0.000 1.210 37 E HN 0.319 nan 8.360 nan 0.000 0.477 38 T N -0.540 114.009 114.554 -0.009 0.000 2.821 38 T HA 0.110 4.460 4.350 -0.000 0.000 0.306 38 T C -0.475 174.220 174.700 -0.008 0.000 1.313 38 T CA -0.689 61.406 62.100 -0.009 0.000 1.012 38 T CB 1.604 70.463 68.868 -0.014 0.000 1.298 38 T HN 0.044 nan 8.240 nan 0.000 0.502 39 D N 0.948 121.344 120.400 -0.007 0.000 2.349 39 D HA 0.131 4.771 4.640 -0.000 0.000 0.214 39 D C 0.213 176.507 176.300 -0.009 0.000 1.063 39 D CA 0.165 54.161 54.000 -0.006 0.000 0.847 39 D CB 0.681 41.479 40.800 -0.003 0.000 0.933 39 D HN 0.321 nan 8.370 nan 0.000 0.513 40 Q N 0.560 120.351 119.800 -0.015 0.000 2.443 40 Q HA 0.179 4.519 4.340 -0.000 0.000 0.232 40 Q C 0.253 176.240 176.000 -0.021 0.000 1.026 40 Q CA 0.256 56.046 55.803 -0.022 0.000 0.924 40 Q CB 0.703 29.421 28.738 -0.034 0.000 1.256 40 Q HN -0.052 nan 8.270 nan 0.000 0.519 41 R N 1.643 122.129 120.500 -0.023 0.000 2.248 41 R HA 0.323 4.663 4.340 -0.000 0.000 0.328 41 R C -0.334 175.950 176.300 -0.026 0.000 1.067 41 R CA -0.127 55.962 56.100 -0.018 0.000 0.924 41 R CB 0.101 30.393 30.300 -0.013 0.000 1.013 41 R HN 0.526 nan 8.270 nan 0.000 0.454 42 I N 1.830 122.388 120.570 -0.020 0.000 2.437 42 I HA 0.261 4.431 4.170 -0.000 0.000 0.298 42 I C 0.248 176.358 176.117 -0.012 0.000 0.984 42 I CA -0.393 60.894 61.300 -0.023 0.000 1.214 42 I CB 2.116 40.104 38.000 -0.020 0.000 1.365 42 I HN 0.387 nan 8.210 nan 0.000 0.469 43 T N 6.484 121.031 114.554 -0.012 0.000 2.841 43 T HA 0.710 5.060 4.350 -0.000 0.000 0.283 43 T C -0.412 174.286 174.700 -0.002 0.000 1.000 43 T CA -0.435 61.664 62.100 -0.003 0.000 0.977 43 T CB 1.529 70.396 68.868 -0.001 0.000 0.979 43 T HN 0.280 nan 8.240 nan 0.000 0.446 44 I N 1.193 121.767 120.570 0.007 0.000 2.619 44 I HA 0.655 4.825 4.170 -0.000 0.000 0.292 44 I C 0.187 176.313 176.117 0.014 0.000 1.100 44 I CA -1.083 60.224 61.300 0.013 0.000 1.043 44 I CB 2.453 40.471 38.000 0.031 0.000 1.239 44 I HN 0.765 nan 8.210 nan 0.000 0.420 45 G N 5.750 114.555 108.800 0.009 0.000 2.557 45 G HA2 0.712 4.671 3.960 -0.000 0.000 0.310 45 G HA3 0.712 4.671 3.960 -0.000 0.000 0.310 45 G C -1.392 173.514 174.900 0.011 0.000 1.328 45 G CA -0.329 44.774 45.100 0.006 0.000 0.945 45 G HN 0.246 nan 8.290 nan 0.000 0.494 46 L N 2.059 123.291 121.223 0.014 0.000 2.346 46 L HA 0.507 4.847 4.340 -0.000 0.000 0.276 46 L C 0.210 177.086 176.870 0.009 0.000 1.006 46 L CA -0.825 54.026 54.840 0.018 0.000 0.817 46 L CB 1.431 43.503 42.059 0.022 0.000 1.272 46 L HN 0.627 nan 8.230 nan 0.000 0.421 47 N N 2.952 121.659 118.700 0.012 0.000 2.610 47 N HA -0.191 4.549 4.740 -0.000 0.000 0.271 47 N C -1.037 174.476 175.510 0.006 0.000 1.146 47 N CA 0.655 53.712 53.050 0.010 0.000 0.711 47 N CB -0.854 37.637 38.487 0.006 0.000 0.883 47 N HN 0.437 nan 8.380 nan 0.000 0.548 48 L N 1.032 122.258 121.223 0.005 0.000 2.358 48 L HA 0.647 4.987 4.340 -0.000 0.000 0.268 48 L C -1.767 175.106 176.870 0.006 0.000 1.032 48 L CA -1.812 53.028 54.840 0.001 0.000 0.805 48 L CB 1.494 43.547 42.059 -0.010 0.000 1.253 48 L HN 0.041 nan 8.230 nan 0.000 0.452 49 P HA 0.278 nan 4.420 nan 0.000 0.293 49 P C -0.952 176.360 177.300 0.020 0.000 1.300 49 P CA -0.118 62.991 63.100 0.014 0.000 0.792 49 P CB 2.034 33.740 31.700 0.011 0.000 0.925 50 S N 1.773 117.495 115.700 0.038 0.000 2.694 50 S HA 0.590 5.060 4.470 -0.000 0.000 0.273 50 S C -0.402 174.255 174.600 0.094 0.000 1.180 50 S CA -0.159 58.076 58.200 0.059 0.000 0.864 50 S CB 0.117 63.345 63.200 0.048 0.000 1.198 50 S HN 0.611 nan 8.310 nan 0.000 0.499 51 G N 1.977 110.863 108.800 0.144 0.000 2.411 51 G HA2 0.029 3.989 3.960 -0.000 0.000 0.256 51 G HA3 0.029 3.989 3.960 -0.000 0.000 0.256 51 G C -0.272 174.688 174.900 0.100 0.000 0.757 51 G CA 0.273 45.460 45.100 0.145 0.000 0.985 51 G HN 0.532 nan 8.290 nan 0.000 0.334 52 E N 2.870 123.087 120.200 0.029 0.000 1.909 52 E HA 0.055 4.405 4.350 -0.000 0.000 0.253 52 E C 1.077 177.690 176.600 0.021 0.000 1.268 52 E CA 0.430 56.844 56.400 0.024 0.000 0.999 52 E CB 0.040 29.745 29.700 0.008 0.000 1.072 52 E HN 0.656 nan 8.360 nan 0.000 0.428 53 M N -0.616 119.016 119.600 0.053 0.000 2.251 53 M HA 0.178 4.658 4.480 -0.000 0.000 0.308 53 M C 1.325 177.653 176.300 0.047 0.000 0.967 53 M CA 0.420 55.752 55.300 0.054 0.000 1.103 53 M CB 0.949 33.601 32.600 0.087 0.000 1.815 53 M HN 0.554 nan 8.290 nan 0.000 0.623 54 G N 2.188 111.016 108.800 0.048 0.000 4.365 54 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.214 54 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.214 54 G C 0.333 175.256 174.900 0.038 0.000 1.450 54 G CA 0.284 45.406 45.100 0.036 0.000 0.937 54 G HN 0.403 nan 8.290 nan 0.000 0.625 55 R N 1.277 121.800 120.500 0.039 0.000 2.561 55 R HA 0.645 4.985 4.340 -0.000 0.000 0.297 55 R C -0.024 176.301 176.300 0.041 0.000 0.969 55 R CA -0.214 55.906 56.100 0.033 0.000 0.879 55 R CB 1.201 31.516 30.300 0.025 0.000 1.178 55 R HN 0.771 nan 8.270 nan 0.000 0.445 56 K N 1.295 121.713 120.400 0.030 0.000 2.283 56 K HA 0.562 4.882 4.320 -0.000 0.000 0.257 56 K C -1.281 175.325 176.600 0.010 0.000 1.066 56 K CA -1.053 55.250 56.287 0.028 0.000 0.891 56 K CB 1.546 34.056 32.500 0.017 0.000 1.438 56 K HN 0.262 nan 8.250 nan 0.000 0.464 57 D N -0.056 120.347 120.400 0.005 0.000 2.477 57 D HA 0.585 5.225 4.640 -0.000 0.000 0.234 57 D C -1.253 175.035 176.300 -0.021 0.000 1.048 57 D CA -0.507 53.496 54.000 0.005 0.000 0.959 57 D CB 2.225 43.044 40.800 0.032 0.000 1.408 57 D HN 0.557 nan 8.370 nan 0.000 0.496 58 L N 0.153 121.365 121.223 -0.019 0.000 2.506 58 L HA 0.597 4.937 4.340 -0.000 0.000 0.257 58 L C -1.872 174.987 176.870 -0.019 0.000 0.964 58 L CA -0.531 54.288 54.840 -0.036 0.000 0.836 58 L CB 1.896 43.920 42.059 -0.058 0.000 1.384 58 L HN 0.372 nan 8.230 nan 0.000 0.410 59 I N 3.452 124.007 120.570 -0.025 0.000 2.498 59 I HA 0.443 4.613 4.170 -0.000 0.000 0.290 59 I C -0.939 175.157 176.117 -0.036 0.000 1.032 59 I CA -0.644 60.642 61.300 -0.023 0.000 1.073 59 I CB 2.200 40.186 38.000 -0.024 0.000 1.251 59 I HN 0.536 nan 8.210 nan 0.000 0.426 60 K N 7.346 127.724 120.400 -0.036 0.000 2.502 60 K HA 0.636 4.956 4.320 -0.000 0.000 0.254 60 K C -1.238 175.325 176.600 -0.061 0.000 0.947 60 K CA -0.468 55.790 56.287 -0.049 0.000 0.834 60 K CB 2.264 34.745 32.500 -0.032 0.000 1.112 60 K HN 0.451 nan 8.250 nan 0.000 0.427 61 I N 2.807 123.320 120.570 -0.094 0.000 2.420 61 I HA 0.187 4.357 4.170 -0.000 0.000 0.282 61 I C -0.023 176.002 176.117 -0.154 0.000 1.019 61 I CA -0.676 60.561 61.300 -0.105 0.000 1.130 61 I CB 1.418 39.353 38.000 -0.109 0.000 1.262 61 I HN 0.436 nan 8.210 nan 0.000 0.454 62 E N 4.815 124.942 120.200 -0.121 0.000 2.390 62 E HA 0.203 4.553 4.350 -0.000 0.000 0.261 62 E C 0.328 176.832 176.600 -0.161 0.000 1.076 62 E CA -0.158 56.155 56.400 -0.144 0.000 0.905 62 E CB 0.348 29.996 29.700 -0.086 0.000 0.984 62 E HN 0.620 nan 8.360 nan 0.000 0.427 63 N N -0.641 117.946 118.700 -0.188 0.000 2.895 63 N HA -0.196 4.544 4.740 -0.000 0.000 0.237 63 N C -0.599 174.849 175.510 -0.103 0.000 0.934 63 N CA 0.826 53.816 53.050 -0.100 0.000 0.984 63 N CB -0.763 37.709 38.487 -0.026 0.000 1.089 63 N HN 0.349 nan 8.380 nan 0.000 0.604 64 T N 0.542 114.959 114.554 -0.230 0.000 2.867 64 T HA 0.565 4.915 4.350 -0.000 0.000 0.282 64 T C -0.573 173.917 174.700 -0.351 0.000 1.000 64 T CA -0.089 61.923 62.100 -0.147 0.000 1.042 64 T CB 0.902 69.704 68.868 -0.110 0.000 0.973 64 T HN 0.066 nan 8.240 nan 0.000 0.465 65 F N 3.480 123.420 119.950 -0.016 0.000 2.499 65 F HA 0.482 5.009 4.527 -0.000 0.000 0.333 65 F C -0.498 175.292 175.800 -0.016 0.000 1.138 65 F CA -1.346 56.644 58.000 -0.017 0.000 0.945 65 F CB 1.261 40.251 39.000 -0.016 0.000 1.181 65 F HN 0.325 nan 8.300 nan 0.000 0.435 66 L N 1.138 122.409 121.223 0.080 0.000 2.296 66 L HA 0.932 5.272 4.340 -0.000 0.000 0.286 66 L C -0.222 176.680 176.870 0.053 0.000 1.023 66 L CA -0.279 54.587 54.840 0.043 0.000 0.812 66 L CB 1.535 43.586 42.059 -0.014 0.000 1.223 66 L HN 0.401 nan 8.230 nan 0.000 0.421 67 S N 0.560 116.288 115.700 0.046 0.000 2.656 67 S HA 0.533 5.003 4.470 -0.000 0.000 0.273 67 S C 0.118 174.729 174.600 0.019 0.000 1.168 67 S CA 0.060 58.283 58.200 0.038 0.000 0.817 67 S CB 1.602 64.841 63.200 0.064 0.000 1.146 67 S HN 0.851 nan 8.310 nan 0.000 0.475 68 E N 1.021 121.230 120.200 0.015 0.000 4.217 68 E HA -0.301 4.049 4.350 -0.000 0.000 0.199 68 E C 0.571 177.173 176.600 0.004 0.000 1.296 68 E CA 2.856 59.261 56.400 0.009 0.000 2.222 68 E CB -1.230 28.476 29.700 0.010 0.000 1.890 68 E HN 0.774 nan 8.360 nan 0.000 0.299 69 D N -0.363 120.041 120.400 0.007 0.000 2.213 69 D HA -0.062 4.578 4.640 -0.000 0.000 0.205 69 D C 1.865 178.162 176.300 -0.005 0.000 0.961 69 D CA 0.889 54.894 54.000 0.008 0.000 0.853 69 D CB -0.201 40.611 40.800 0.020 0.000 0.967 69 D HN 0.397 nan 8.370 nan 0.000 0.496 70 Q N 0.801 120.593 119.800 -0.013 0.000 2.084 70 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 70 Q C 2.482 178.416 176.000 -0.110 0.000 0.978 70 Q CA 0.905 56.677 55.803 -0.052 0.000 0.844 70 Q CB 0.101 28.817 28.738 -0.036 0.000 0.898 70 Q HN 0.098 nan 8.270 nan 0.000 0.426 71 V N 1.355 121.228 119.914 -0.068 0.000 2.407 71 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 71 V C 1.357 177.411 176.094 -0.067 0.000 1.055 71 V CA 1.838 64.096 62.300 -0.071 0.000 1.049 71 V CB -0.380 31.427 31.823 -0.027 0.000 0.662 71 V HN 0.335 nan 8.190 nan 0.000 0.455 72 D N -0.833 119.543 120.400 -0.040 0.000 2.277 72 D HA -0.112 4.528 4.640 -0.000 0.000 0.208 72 D C 2.205 178.500 176.300 -0.007 0.000 0.962 72 D CA 0.644 54.634 54.000 -0.015 0.000 0.865 72 D CB -0.074 40.728 40.800 0.004 0.000 0.939 72 D HN 0.353 nan 8.370 nan 0.000 0.510 73 Q N 0.094 119.871 119.800 -0.038 0.000 2.291 73 Q HA 0.030 4.370 4.340 -0.000 0.000 0.205 73 Q C 1.964 177.943 176.000 -0.034 0.000 0.970 73 Q CA 0.510 56.320 55.803 0.010 0.000 0.876 73 Q CB -0.106 28.631 28.738 -0.002 0.000 0.935 73 Q HN 0.328 nan 8.270 nan 0.000 0.455 74 L N -1.003 120.118 121.223 -0.170 0.000 2.465 74 L HA 0.008 4.348 4.340 -0.000 0.000 0.224 74 L C 2.133 179.070 176.870 0.111 0.000 1.145 74 L CA 0.523 55.313 54.840 -0.083 0.000 0.834 74 L CB -0.682 41.292 42.059 -0.142 0.000 0.944 74 L HN 0.161 nan 8.230 nan 0.000 0.451 75 A N 1.412 124.272 122.820 0.067 0.000 1.908 75 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 75 A C 2.007 179.605 177.584 0.023 0.000 1.181 75 A CA 1.418 53.482 52.037 0.045 0.000 0.627 75 A CB -0.523 18.487 19.000 0.017 0.000 0.818 75 A HN 0.408 nan 8.150 nan 0.000 0.445 76 L N -2.816 118.373 121.223 -0.056 0.000 2.627 76 L HA 0.115 4.455 4.340 -0.000 0.000 0.233 76 L C 1.279 177.994 176.870 -0.258 0.000 1.144 76 L CA 0.980 55.715 54.840 -0.174 0.000 0.892 76 L CB -2.180 39.734 42.059 -0.243 0.000 1.039 76 L HN 0.442 nan 8.230 nan 0.000 0.442 77 Y N 0.985 121.344 120.300 0.098 0.000 2.607 77 Y HA 0.508 5.058 4.550 0.000 0.000 0.276 77 Y C 1.623 177.568 175.900 0.074 0.000 1.117 77 Y CA 0.350 58.510 58.100 0.100 0.000 1.273 77 Y CB 0.340 38.888 38.460 0.145 0.000 1.282 77 Y HN 0.170 nan 8.280 nan 0.000 0.514 78 A N 0.797 123.752 122.820 0.225 0.000 3.410 78 A HA 0.360 4.680 4.320 -0.000 0.000 0.276 78 A C -2.115 175.521 177.584 0.088 0.000 0.995 78 A CA -0.848 51.271 52.037 0.136 0.000 0.934 78 A CB -0.023 19.047 19.000 0.116 0.000 1.191 78 A HN 0.027 nan 8.150 nan 0.000 0.511 79 P HA -0.135 nan 4.420 nan 0.000 0.223 79 P C 0.597 177.919 177.300 0.037 0.000 1.151 79 P CA 1.176 64.301 63.100 0.042 0.000 0.787 79 P CB 0.323 32.040 31.700 0.028 0.000 0.788 80 Q N -0.723 119.106 119.800 0.048 0.000 2.189 80 Q HA 0.390 4.729 4.340 -0.000 0.000 0.221 80 Q C 0.481 176.527 176.000 0.076 0.000 0.848 80 Q CA -0.535 55.294 55.803 0.044 0.000 1.007 80 Q CB 0.617 29.375 28.738 0.033 0.000 1.116 80 Q HN 0.153 nan 8.270 nan 0.000 0.481 81 A N 0.344 123.211 122.820 0.080 0.000 2.272 81 A HA 0.607 4.927 4.320 -0.000 0.000 0.275 81 A C 0.037 177.671 177.584 0.084 0.000 1.096 81 A CA -0.005 52.091 52.037 0.098 0.000 0.822 81 A CB 0.737 19.773 19.000 0.060 0.000 1.088 81 A HN 0.125 nan 8.150 nan 0.000 0.495 82 T N 0.075 114.682 114.554 0.089 0.000 2.886 82 T HA 0.516 4.866 4.350 -0.000 0.000 0.292 82 T C -1.038 173.686 174.700 0.040 0.000 1.012 82 T CA -0.338 61.804 62.100 0.071 0.000 0.982 82 T CB 1.492 70.427 68.868 0.112 0.000 1.018 82 T HN 0.474 nan 8.240 nan 0.000 0.451 83 V N 4.343 124.274 119.914 0.029 0.000 2.284 83 V HA 0.358 4.478 4.120 -0.000 0.000 0.274 83 V C -0.161 175.952 176.094 0.031 0.000 1.023 83 V CA -1.034 61.276 62.300 0.016 0.000 0.808 83 V CB 0.638 32.465 31.823 0.006 0.000 1.035 83 V HN 0.771 nan 8.190 nan 0.000 0.445 84 N N 4.867 123.584 118.700 0.028 0.000 2.479 84 N HA 0.404 5.144 4.740 -0.000 0.000 0.285 84 N C -0.185 175.357 175.510 0.053 0.000 1.075 84 N CA -0.469 52.606 53.050 0.043 0.000 0.967 84 N CB 2.177 40.686 38.487 0.037 0.000 1.137 84 N HN 0.669 nan 8.380 nan 0.000 0.472 85 R N 1.981 122.544 120.500 0.105 0.000 2.494 85 R HA 0.520 4.860 4.340 -0.000 0.000 0.305 85 R C -1.359 175.067 176.300 0.208 0.000 0.959 85 R CA -0.523 55.701 56.100 0.206 0.000 0.864 85 R CB 0.703 31.194 30.300 0.318 0.000 1.159 85 R HN 0.346 nan 8.270 nan 0.000 0.446 86 I N 2.553 123.253 120.570 0.216 0.000 2.474 86 I HA 0.338 4.508 4.170 -0.000 0.000 0.294 86 I C -1.014 175.228 176.117 0.209 0.000 1.005 86 I CA -0.291 61.095 61.300 0.144 0.000 1.113 86 I CB 2.113 40.141 38.000 0.046 0.000 1.289 86 I HN 0.707 nan 8.210 nan 0.000 0.436 87 D N 4.890 125.361 120.400 0.117 0.000 2.970 87 D HA 0.252 4.892 4.640 -0.000 0.000 0.230 87 D C -0.336 175.965 176.300 0.002 0.000 1.276 87 D CA -0.283 53.764 54.000 0.078 0.000 0.910 87 D CB 0.871 41.707 40.800 0.061 0.000 1.590 87 D HN 0.496 nan 8.370 nan 0.000 0.551 88 N N 4.000 122.647 118.700 -0.088 0.000 2.696 88 N HA -0.284 4.456 4.740 -0.000 0.000 0.256 88 N C -0.514 174.976 175.510 -0.033 0.000 1.031 88 N CA 0.728 53.698 53.050 -0.134 0.000 0.730 88 N CB -0.529 37.947 38.487 -0.018 0.000 0.894 88 N HN 0.665 nan 8.380 nan 0.000 0.544 89 Y N -3.333 116.993 120.300 0.044 0.000 4.705 89 Y HA -0.297 4.253 4.550 -0.000 0.000 0.226 89 Y C 0.651 176.576 175.900 0.041 0.000 1.039 89 Y CA 1.537 59.661 58.100 0.040 0.000 1.968 89 Y CB -1.602 36.879 38.460 0.036 0.000 1.614 89 Y HN 0.402 nan 8.280 nan 0.000 0.619 90 E N -0.645 119.637 120.200 0.136 0.000 2.171 90 E HA 0.586 4.936 4.350 -0.000 0.000 0.271 90 E C -0.628 176.023 176.600 0.084 0.000 0.916 90 E CA -0.751 55.711 56.400 0.103 0.000 0.774 90 E CB 1.364 31.113 29.700 0.081 0.000 1.128 90 E HN -0.032 nan 8.360 nan 0.000 0.403 91 V N 5.450 125.410 119.914 0.076 0.000 2.266 91 V HA -0.022 4.098 4.120 -0.000 0.000 0.240 91 V C 0.948 177.078 176.094 0.060 0.000 1.225 91 V CA 0.360 62.702 62.300 0.069 0.000 1.237 91 V CB 0.444 32.303 31.823 0.059 0.000 1.343 91 V HN 0.608 nan 8.190 nan 0.000 0.496 92 V N 4.498 124.451 119.914 0.065 0.000 3.630 92 V HA 0.452 4.572 4.120 -0.000 0.000 0.273 92 V C 0.953 177.072 176.094 0.041 0.000 1.248 92 V CA 1.145 63.471 62.300 0.044 0.000 1.170 92 V CB -0.275 31.567 31.823 0.032 0.000 0.899 92 V HN 0.819 nan 8.190 nan 0.000 0.457 93 G N 0.374 109.207 108.800 0.055 0.000 2.682 93 G HA2 0.371 4.331 3.960 -0.000 0.000 0.300 93 G HA3 0.371 4.331 3.960 -0.000 0.000 0.300 93 G C -1.300 173.632 174.900 0.052 0.000 1.396 93 G CA -0.698 44.432 45.100 0.049 0.000 1.104 93 G HN 0.048 nan 8.290 nan 0.000 0.587 94 K N 1.955 122.379 120.400 0.040 0.000 2.521 94 K HA 0.526 4.846 4.320 -0.000 0.000 0.248 94 K C -0.421 176.198 176.600 0.032 0.000 0.978 94 K CA -0.492 55.818 56.287 0.039 0.000 0.947 94 K CB 1.680 34.201 32.500 0.036 0.000 1.165 94 K HN 0.533 nan 8.250 nan 0.000 0.445 95 S N 2.359 118.078 115.700 0.032 0.000 2.681 95 S HA 0.582 5.052 4.470 -0.000 0.000 0.299 95 S C -0.205 174.408 174.600 0.023 0.000 1.113 95 S CA -1.011 57.203 58.200 0.024 0.000 1.013 95 S CB 1.925 65.138 63.200 0.022 0.000 1.076 95 S HN 0.455 nan 8.310 nan 0.000 0.534 96 R N 0.190 120.700 120.500 0.017 0.000 2.744 96 R HA 0.530 4.870 4.340 -0.000 0.000 0.279 96 R C -3.100 173.206 176.300 0.010 0.000 0.977 96 R CA -2.010 54.100 56.100 0.017 0.000 0.906 96 R CB 1.282 31.592 30.300 0.016 0.000 1.197 96 R HN 0.369 nan 8.270 nan 0.000 0.463 97 P HA 0.158 nan 4.420 nan 0.000 0.278 97 P C -1.022 176.280 177.300 0.004 0.000 1.238 97 P CA -0.201 62.901 63.100 0.002 0.000 0.794 97 P CB 1.093 32.794 31.700 0.002 0.000 0.955 98 S N 1.735 117.436 115.700 0.002 0.000 2.600 98 S HA 0.460 4.930 4.470 -0.000 0.000 0.300 98 S C -0.525 174.075 174.600 -0.000 0.000 1.087 98 S CA -0.993 57.207 58.200 0.000 0.000 0.965 98 S CB 0.649 63.849 63.200 -0.000 0.000 1.089 98 S HN 0.164 nan 8.310 nan 0.000 0.496 99 L N 3.622 124.842 121.223 -0.006 0.000 2.559 99 L HA 0.247 4.587 4.340 -0.000 0.000 0.274 99 L C -1.486 175.387 176.870 0.005 0.000 1.205 99 L CA -0.931 53.905 54.840 -0.007 0.000 0.907 99 L CB -0.771 41.275 42.059 -0.023 0.000 1.153 99 L HN 0.593 nan 8.230 nan 0.000 0.490 100 P HA 0.140 nan 4.420 nan 0.000 0.275 100 P C 0.082 177.399 177.300 0.028 0.000 1.266 100 P CA -0.378 62.739 63.100 0.028 0.000 0.793 100 P CB 0.703 32.431 31.700 0.048 0.000 1.074 101 E N -0.689 119.530 120.200 0.031 0.000 2.415 101 E HA 0.140 4.490 4.350 -0.000 0.000 0.197 101 E C 0.603 177.229 176.600 0.044 0.000 1.007 101 E CA -0.076 56.341 56.400 0.029 0.000 0.890 101 E CB 0.448 30.159 29.700 0.018 0.000 0.891 101 E HN 0.252 nan 8.360 nan 0.000 0.496 102 R N 0.558 121.093 120.500 0.059 0.000 2.651 102 R HA 0.532 4.872 4.340 -0.000 0.000 0.278 102 R C -1.518 174.849 176.300 0.112 0.000 1.010 102 R CA -0.576 55.571 56.100 0.078 0.000 0.896 102 R CB 1.946 32.276 30.300 0.051 0.000 1.211 102 R HN 0.050 nan 8.270 nan 0.000 0.456 103 I N 2.832 123.500 120.570 0.164 0.000 2.466 103 I HA 0.252 4.421 4.170 -0.000 0.000 0.279 103 I C -0.951 175.301 176.117 0.224 0.000 1.033 103 I CA -0.731 60.688 61.300 0.200 0.000 1.123 103 I CB 1.815 39.945 38.000 0.217 0.000 1.237 103 I HN 0.445 nan 8.210 nan 0.000 0.460 104 D N 4.900 125.408 120.400 0.180 0.000 2.312 104 D HA 0.341 4.981 4.640 -0.000 0.000 0.248 104 D C 0.827 177.221 176.300 0.156 0.000 1.086 104 D CA 0.088 54.181 54.000 0.156 0.000 0.948 104 D CB 0.624 41.491 40.800 0.111 0.000 1.162 104 D HN 0.468 nan 8.370 nan 0.000 0.446 105 N N -0.377 118.402 118.700 0.131 0.000 2.624 105 N HA -0.229 4.511 4.740 -0.000 0.000 0.222 105 N C 1.157 176.699 175.510 0.053 0.000 0.908 105 N CA 1.222 54.322 53.050 0.084 0.000 1.919 105 N CB -0.901 37.615 38.487 0.048 0.000 0.893 105 N HN 0.256 nan 8.380 nan 0.000 0.549 106 V N 1.225 121.166 119.914 0.045 0.000 2.951 106 V HA 0.105 4.225 4.120 -0.000 0.000 0.255 106 V C 1.369 177.475 176.094 0.020 0.000 1.088 106 V CA 0.882 63.157 62.300 -0.041 0.000 1.109 106 V CB -0.069 31.674 31.823 -0.134 0.000 0.724 106 V HN 0.140 nan 8.190 nan 0.000 0.471 107 L N -1.061 120.215 121.223 0.089 0.000 2.416 107 L HA 0.545 4.885 4.340 -0.000 0.000 0.263 107 L C -0.670 176.262 176.870 0.103 0.000 1.065 107 L CA -0.519 54.337 54.840 0.027 0.000 0.798 107 L CB 1.621 43.587 42.059 -0.155 0.000 1.267 107 L HN -0.213 nan 8.230 nan 0.000 0.467 108 V N -0.110 119.819 119.914 0.025 0.000 2.577 108 V HA 0.159 4.279 4.120 -0.000 0.000 0.303 108 V C -0.533 175.634 176.094 0.120 0.000 1.042 108 V CA -0.830 61.544 62.300 0.122 0.000 0.872 108 V CB 1.815 33.689 31.823 0.086 0.000 0.998 108 V HN 0.873 nan 8.190 nan 0.000 0.423 109 C N 8.066 127.561 119.300 0.326 0.000 2.651 109 C HA 0.244 4.704 4.460 -0.000 0.000 0.410 109 C C -0.578 174.481 174.990 0.116 0.000 1.372 109 C CA -0.772 58.465 59.018 0.364 0.000 1.707 109 C CB 0.264 28.197 27.740 0.321 0.000 2.501 109 C HN 0.824 nan 8.230 nan 0.000 0.598 110 P HA -0.046 nan 4.420 nan 0.000 0.230 110 P C -0.057 177.105 177.300 -0.230 0.000 1.158 110 P CA 0.862 63.739 63.100 -0.371 0.000 0.769 110 P CB -0.212 31.068 31.700 -0.700 0.000 0.807 111 N N 0.203 118.866 118.700 -0.062 0.000 2.402 111 N HA 0.009 4.749 4.740 -0.000 0.000 0.252 111 N C 0.910 176.533 175.510 0.189 0.000 1.118 111 N CA 0.102 53.253 53.050 0.167 0.000 0.945 111 N CB 0.123 38.850 38.487 0.400 0.000 1.147 111 N HN -0.120 nan 8.380 nan 0.000 0.495 112 S N 2.403 118.128 115.700 0.043 0.000 2.500 112 S HA -0.137 4.333 4.470 -0.000 0.000 0.239 112 S C 1.196 175.829 174.600 0.054 0.000 0.989 112 S CA 0.620 58.781 58.200 -0.064 0.000 0.951 112 S CB -0.198 62.947 63.200 -0.092 0.000 0.759 112 S HN 0.646 nan 8.310 nan 0.000 0.523 113 N N 0.846 119.617 118.700 0.119 0.000 2.236 113 N HA 0.107 4.847 4.740 -0.000 0.000 0.196 113 N C 0.295 175.893 175.510 0.147 0.000 1.114 113 N CA -0.137 52.978 53.050 0.110 0.000 0.859 113 N CB 0.323 38.859 38.487 0.082 0.000 0.982 113 N HN 0.649 nan 8.380 nan 0.000 0.493 114 C N -0.660 118.765 119.300 0.208 0.000 2.534 114 C HA 0.396 4.856 4.460 -0.000 0.000 0.385 114 C C 2.157 177.176 174.990 0.048 0.000 1.264 114 C CA -0.969 58.119 59.018 0.117 0.000 2.342 114 C CB -0.403 27.409 27.740 0.120 0.000 2.564 114 C HN 0.393 nan 8.230 nan 0.000 0.603 115 I N 3.186 123.730 120.570 -0.043 0.000 2.700 115 I HA -0.095 4.075 4.170 -0.000 0.000 0.261 115 I C 2.537 178.504 176.117 -0.250 0.000 1.219 115 I CA 2.160 63.392 61.300 -0.113 0.000 1.463 115 I CB -0.137 37.803 38.000 -0.100 0.000 1.092 115 I HN 0.949 nan 8.210 nan 0.000 0.452 116 S N -1.342 114.117 115.700 -0.401 0.000 2.469 116 S HA -0.223 4.247 4.470 -0.000 0.000 0.238 116 S C 1.869 176.234 174.600 -0.391 0.000 0.998 116 S CA 1.165 59.057 58.200 -0.514 0.000 0.957 116 S CB -0.904 62.002 63.200 -0.490 0.000 0.764 116 S HN 0.618 nan 8.310 nan 0.000 0.514 117 H N 1.866 120.888 119.070 -0.081 0.000 2.299 117 H HA 0.269 4.825 4.556 -0.000 0.000 0.302 117 H C 2.379 177.676 175.328 -0.052 0.000 1.078 117 H CA 1.413 57.434 56.048 -0.044 0.000 1.323 117 H CB -0.330 29.417 29.762 -0.026 0.000 1.381 117 H HN 0.576 nan 8.280 nan 0.000 0.498 118 A N 0.467 123.303 122.820 0.027 0.000 2.235 118 A HA 0.012 4.332 4.320 -0.000 0.000 0.208 118 A C 0.170 177.731 177.584 -0.039 0.000 1.172 118 A CA 0.518 52.557 52.037 0.003 0.000 0.786 118 A CB 0.089 19.090 19.000 0.002 0.000 0.804 118 A HN 0.314 nan 8.150 nan 0.000 0.479 119 E N -0.658 119.493 120.200 -0.081 0.000 2.429 119 E HA 0.254 4.604 4.350 -0.000 0.000 0.276 119 E C -2.618 173.937 176.600 -0.075 0.000 0.953 119 E CA -1.982 54.368 56.400 -0.083 0.000 0.787 119 E CB 0.881 30.510 29.700 -0.118 0.000 1.307 119 E HN -0.062 nan 8.360 nan 0.000 0.458 120 P HA -0.029 nan 4.420 nan 0.000 0.311 120 P C 0.159 177.445 177.300 -0.023 0.000 1.543 120 P CA 0.483 63.565 63.100 -0.029 0.000 0.766 120 P CB -0.601 31.089 31.700 -0.016 0.000 1.711 121 V N -2.689 117.196 119.914 -0.048 0.000 2.864 121 V HA 0.735 4.855 4.120 -0.000 0.000 0.314 121 V C 0.060 176.151 176.094 -0.006 0.000 1.073 121 V CA -1.133 61.160 62.300 -0.013 0.000 0.956 121 V CB 1.927 33.705 31.823 -0.075 0.000 1.023 121 V HN 0.176 nan 8.190 nan 0.000 0.435 122 S N 2.024 117.758 115.700 0.056 0.000 2.651 122 S HA 0.697 5.167 4.470 -0.000 0.000 0.291 122 S C 0.235 174.902 174.600 0.112 0.000 1.141 122 S CA -0.059 58.178 58.200 0.061 0.000 1.027 122 S CB 1.314 64.549 63.200 0.059 0.000 1.043 122 S HN 1.782 nan 8.310 nan 0.000 0.530 123 S N 1.173 116.940 115.700 0.111 0.000 2.584 123 S HA 0.561 5.031 4.470 -0.000 0.000 0.270 123 S C 0.016 174.693 174.600 0.128 0.000 1.346 123 S CA -0.593 57.698 58.200 0.151 0.000 1.018 123 S CB 0.651 64.007 63.200 0.261 0.000 0.899 123 S HN 0.958 nan 8.310 nan 0.000 0.542 124 S N 0.659 116.346 115.700 -0.021 0.000 2.562 124 S HA 0.644 5.114 4.470 -0.000 0.000 0.274 124 S C -1.899 172.490 174.600 -0.352 0.000 1.160 124 S CA -0.716 57.454 58.200 -0.050 0.000 0.933 124 S CB 0.298 63.443 63.200 -0.093 0.000 1.100 124 S HN 0.575 nan 8.310 nan 0.000 0.468 125 F N 2.412 122.396 119.950 0.056 0.000 2.529 125 F HA 0.709 5.236 4.527 -0.000 0.000 0.320 125 F C 0.487 176.309 175.800 0.036 0.000 1.118 125 F CA -0.601 57.435 58.000 0.060 0.000 0.915 125 F CB 1.940 40.993 39.000 0.087 0.000 1.161 125 F HN 0.693 nan 8.300 nan 0.000 0.445 126 A N 2.985 125.874 122.820 0.115 0.000 2.363 126 A HA 0.639 4.959 4.320 -0.000 0.000 0.270 126 A C -0.573 177.081 177.584 0.116 0.000 1.121 126 A CA -0.472 51.614 52.037 0.082 0.000 0.800 126 A CB 0.332 19.349 19.000 0.028 0.000 1.052 126 A HN 0.548 nan 8.150 nan 0.000 0.493 127 V N 3.683 123.646 119.914 0.083 0.000 2.567 127 V HA 0.454 4.574 4.120 -0.000 0.000 0.289 127 V C 0.546 176.656 176.094 0.025 0.000 1.049 127 V CA -0.269 62.064 62.300 0.056 0.000 0.969 127 V CB 1.075 32.920 31.823 0.037 0.000 0.995 127 V HN 0.950 nan 8.190 nan 0.000 0.471 128 R N 2.805 123.309 120.500 0.008 0.000 2.725 128 R HA 0.448 4.788 4.340 -0.000 0.000 0.277 128 R C -0.885 175.399 176.300 -0.028 0.000 0.987 128 R CA -1.053 55.044 56.100 -0.006 0.000 0.901 128 R CB 1.817 32.117 30.300 -0.001 0.000 1.207 128 R HN 0.773 nan 8.270 nan 0.000 0.463 129 K N 2.752 123.136 120.400 -0.026 0.000 6.236 129 K HA -0.176 4.144 4.320 -0.000 0.000 0.607 129 K C -0.424 176.146 176.600 -0.050 0.000 1.570 129 K CA 0.237 56.505 56.287 -0.031 0.000 1.551 129 K CB 0.115 32.600 32.500 -0.025 0.000 1.812 129 K HN 0.645 nan 8.250 nan 0.000 0.338 130 R N 3.872 124.347 120.500 -0.041 0.000 2.698 130 R HA 0.015 4.355 4.340 -0.000 0.000 0.266 130 R C 1.357 177.628 176.300 -0.048 0.000 1.026 130 R CA 1.545 57.617 56.100 -0.047 0.000 1.102 130 R CB -0.022 30.261 30.300 -0.029 0.000 0.978 130 R HN 0.979 nan 8.270 nan 0.000 0.436 131 A N 3.650 126.436 122.820 -0.057 0.000 4.539 131 A HA -0.439 3.881 4.320 -0.000 0.000 0.239 131 A C 1.368 178.938 177.584 -0.024 0.000 0.598 131 A CA 2.687 54.700 52.037 -0.041 0.000 1.074 131 A CB -1.985 17.003 19.000 -0.021 0.000 1.100 131 A HN 1.003 nan 8.150 nan 0.000 0.547 132 N N -0.677 118.012 118.700 -0.020 0.000 2.512 132 N HA 0.212 4.952 4.740 -0.000 0.000 0.183 132 N C -0.455 175.057 175.510 0.004 0.000 1.073 132 N CA 1.216 54.263 53.050 -0.004 0.000 0.911 132 N CB -0.054 38.431 38.487 -0.004 0.000 0.964 132 N HN 0.555 nan 8.380 nan 0.000 0.447 133 D N -0.086 120.301 120.400 -0.023 0.000 2.801 133 D HA -0.069 4.571 4.640 -0.000 0.000 0.169 133 D C -0.796 175.455 176.300 -0.081 0.000 1.141 133 D CA -0.167 53.810 54.000 -0.038 0.000 0.836 133 D CB -1.057 39.805 40.800 0.102 0.000 0.526 133 D HN 0.093 nan 8.370 nan 0.000 0.369 134 I N -0.050 120.370 120.570 -0.249 0.000 2.907 134 I HA -0.105 4.065 4.170 -0.000 0.000 0.201 134 I C 1.088 177.145 176.117 -0.100 0.000 0.920 134 I CA 1.149 62.278 61.300 -0.285 0.000 2.606 134 I CB -1.194 36.448 38.000 -0.598 0.000 0.713 134 I HN 0.479 nan 8.210 nan 0.000 0.360 135 A N 8.348 131.150 122.820 -0.029 0.000 2.342 135 A HA 0.859 5.179 4.320 -0.000 0.000 0.323 135 A C -0.415 177.213 177.584 0.073 0.000 1.125 135 A CA -0.676 51.388 52.037 0.046 0.000 0.785 135 A CB 1.366 20.386 19.000 0.033 0.000 1.221 135 A HN 0.644 nan 8.150 nan 0.000 0.463 136 L N 2.034 123.343 121.223 0.145 0.000 2.349 136 L HA 0.527 4.867 4.340 -0.000 0.000 0.278 136 L C -0.038 177.061 176.870 0.381 0.000 0.996 136 L CA -0.491 54.494 54.840 0.242 0.000 0.825 136 L CB 1.960 44.107 42.059 0.146 0.000 1.243 136 L HN 0.789 nan 8.230 nan 0.000 0.412 137 K N 3.024 123.627 120.400 0.338 0.000 2.307 137 K HA 0.347 4.667 4.320 -0.000 0.000 0.263 137 K C -0.619 176.044 176.600 0.104 0.000 0.973 137 K CA -0.535 55.878 56.287 0.211 0.000 0.846 137 K CB 1.596 34.130 32.500 0.057 0.000 1.100 137 K HN 0.686 nan 8.250 nan 0.000 0.438 138 C N 5.128 124.444 119.300 0.026 0.000 2.634 138 C HA 0.045 4.505 4.460 -0.000 0.000 0.418 138 C C 1.908 176.723 174.990 -0.292 0.000 1.373 138 C CA 0.046 58.794 59.018 -0.449 0.000 1.756 138 C CB -0.257 27.427 27.740 -0.094 0.000 2.589 138 C HN 1.160 nan 8.230 nan 0.000 0.602 139 K N 3.095 123.242 120.400 -0.422 0.000 2.074 139 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 139 K C 1.004 177.363 176.600 -0.402 0.000 1.048 139 K CA 2.286 58.326 56.287 -0.411 0.000 0.926 139 K CB -0.184 31.955 32.500 -0.600 0.000 0.713 139 K HN 0.895 nan 8.250 nan 0.000 0.444 140 Y N -0.073 120.137 120.300 -0.151 0.000 2.190 140 Y HA -0.107 4.443 4.550 -0.000 0.000 0.290 140 Y C 2.666 178.533 175.900 -0.055 0.000 1.115 140 Y CA 1.079 59.123 58.100 -0.092 0.000 1.107 140 Y CB -0.508 37.895 38.460 -0.094 0.000 1.033 140 Y HN 0.359 nan 8.280 nan 0.000 0.502 141 C N -0.148 119.230 119.300 0.132 0.000 2.626 141 C HA 0.217 4.677 4.460 -0.000 0.000 0.266 141 C C 0.615 175.633 174.990 0.047 0.000 1.317 141 C CA -0.317 58.761 59.018 0.100 0.000 1.716 141 C CB -1.570 26.257 27.740 0.144 0.000 1.819 141 C HN 0.620 nan 8.230 nan 0.000 0.578 142 E N 0.003 120.206 120.200 0.004 0.000 2.360 142 E HA -0.239 4.111 4.350 -0.000 0.000 0.238 142 E C -0.373 176.194 176.600 -0.054 0.000 1.186 142 E CA 0.660 57.040 56.400 -0.033 0.000 0.719 142 E CB -0.971 28.708 29.700 -0.035 0.000 1.236 142 E HN 0.657 nan 8.360 nan 0.000 0.386 143 K N 1.174 121.534 120.400 -0.067 0.000 2.244 143 K HA 0.333 4.653 4.320 -0.000 0.000 0.260 143 K C -0.727 175.580 176.600 -0.487 0.000 0.951 143 K CA -0.508 55.622 56.287 -0.262 0.000 0.826 143 K CB 1.380 33.788 32.500 -0.155 0.000 1.108 143 K HN 0.173 nan 8.250 nan 0.000 0.433 144 E N 3.446 123.316 120.200 -0.550 0.000 2.156 144 E HA 0.368 4.718 4.350 -0.000 0.000 0.279 144 E C -1.111 175.165 176.600 -0.541 0.000 0.965 144 E CA -0.498 55.673 56.400 -0.382 0.000 0.789 144 E CB 0.534 30.136 29.700 -0.163 0.000 1.098 144 E HN 0.337 nan 8.360 nan 0.000 0.397 145 F N 1.123 121.139 119.950 0.111 0.000 2.618 145 F HA 0.350 4.877 4.527 0.000 0.000 0.332 145 F C 0.506 176.345 175.800 0.065 0.000 1.061 145 F CA -0.970 57.077 58.000 0.078 0.000 0.974 145 F CB 1.804 40.847 39.000 0.072 0.000 1.310 145 F HN 0.241 nan 8.300 nan 0.000 0.491 146 S N 0.595 116.452 115.700 0.261 0.000 2.545 146 S HA 0.101 4.571 4.470 -0.000 0.000 0.275 146 S C 1.315 176.024 174.600 0.181 0.000 1.299 146 S CA -0.548 57.768 58.200 0.194 0.000 1.048 146 S CB 0.179 63.460 63.200 0.135 0.000 0.938 146 S HN 0.782 nan 8.310 nan 0.000 0.496 147 H N 5.525 124.603 119.070 0.014 0.000 2.390 147 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 147 H C 1.250 176.544 175.328 -0.056 0.000 1.106 147 H CA 2.128 58.149 56.048 -0.046 0.000 1.297 147 H CB -0.786 28.939 29.762 -0.062 0.000 1.375 147 H HN 0.672 nan 8.280 nan 0.000 0.509 148 N N 1.317 119.724 118.700 -0.488 0.000 2.104 148 N HA -0.115 4.625 4.740 -0.000 0.000 0.190 148 N C 2.197 177.598 175.510 -0.182 0.000 1.024 148 N CA 1.535 54.342 53.050 -0.406 0.000 0.853 148 N CB -0.671 37.654 38.487 -0.270 0.000 1.008 148 N HN 0.310 nan 8.380 nan 0.000 0.424 149 V N 1.181 121.038 119.914 -0.096 0.000 2.379 149 V HA -0.095 4.025 4.120 -0.000 0.000 0.245 149 V C 2.513 178.536 176.094 -0.118 0.000 1.044 149 V CA 0.888 63.144 62.300 -0.072 0.000 1.036 149 V CB -0.412 31.410 31.823 -0.001 0.000 0.664 149 V HN 0.054 nan 8.190 nan 0.000 0.453 150 V N -0.207 119.625 119.914 -0.136 0.000 2.720 150 V HA -0.128 3.992 4.120 -0.000 0.000 0.256 150 V C 1.721 177.719 176.094 -0.161 0.000 1.082 150 V CA 1.294 63.465 62.300 -0.214 0.000 1.101 150 V CB -0.532 31.095 31.823 -0.327 0.000 0.693 150 V HN 0.443 nan 8.190 nan 0.000 0.479 151 L N -0.192 120.954 121.223 -0.129 0.000 2.779 151 L HA 0.314 4.654 4.340 -0.000 0.000 0.239 151 L C 1.333 178.167 176.870 -0.059 0.000 1.245 151 L CA 0.643 55.432 54.840 -0.085 0.000 1.064 151 L CB -0.193 41.800 42.059 -0.110 0.000 1.350 151 L HN 0.291 nan 8.230 nan 0.000 0.455 152 A N -0.871 121.909 122.820 -0.065 0.000 1.817 152 A HA 0.288 4.608 4.320 -0.000 0.000 0.204 152 A C 0.392 177.949 177.584 -0.046 0.000 1.741 152 A CA 0.124 52.133 52.037 -0.048 0.000 1.196 152 A CB 0.466 19.433 19.000 -0.055 0.000 1.211 152 A HN 0.414 nan 8.150 nan 0.000 0.450 153 N N 0.000 118.660 118.700 -0.066 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.013 53.050 -0.063 0.000 0.885 153 N CB 0.000 38.454 38.487 -0.055 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667