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 2w1a_1_C DATA FIRST_RESID 13 DATA SEQUENCE EIDTLREEID RLDAEILALV KRRAEVSKAI GKARMASGGT RLVHSREMKV DATA SEQUENCE IERYSELGPD GKDLAILLLR LGRGRLGH 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 13 E HA 0.000 nan 4.350 nan 0.000 0.000 13 E C 0.000 176.600 176.600 0.001 0.000 0.000 13 E CA 0.000 56.400 56.400 0.001 0.000 0.000 13 E CB 0.000 29.700 29.700 0.001 0.000 0.000 14 I N 2.006 122.577 120.570 0.000 0.000 2.252 14 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 14 I C 1.963 178.080 176.117 0.000 0.000 1.102 14 I CA 1.765 63.065 61.300 0.000 0.000 1.385 14 I CB -0.115 37.885 38.000 0.000 0.000 1.064 14 I HN 0.312 nan 8.210 nan 0.000 0.414 15 D N 0.575 120.976 120.400 0.000 0.000 2.123 15 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 15 D C 2.198 178.498 176.300 0.000 0.000 0.992 15 D CA 1.719 55.719 54.000 0.000 0.000 0.833 15 D CB -0.390 40.410 40.800 0.000 0.000 0.954 15 D HN 0.287 nan 8.370 nan 0.000 0.455 16 T N 1.220 115.774 114.554 0.001 0.000 2.737 16 T HA -0.041 4.309 4.350 -0.000 0.000 0.265 16 T C 2.260 176.960 174.700 0.001 0.000 1.038 16 T CA 0.471 62.572 62.100 0.001 0.000 1.144 16 T CB -0.259 68.609 68.868 0.001 0.000 0.866 16 T HN 0.099 nan 8.240 nan 0.000 0.434 17 L N 0.316 121.540 121.223 0.001 0.000 2.131 17 L HA -0.037 4.303 4.340 -0.000 0.000 0.210 17 L C 2.850 179.720 176.870 0.001 0.000 1.092 17 L CA 1.224 56.065 54.840 0.001 0.000 0.759 17 L CB -0.396 41.664 42.059 0.001 0.000 0.903 17 L HN 0.146 nan 8.230 nan 0.000 0.435 18 R N -0.081 120.419 120.500 0.001 0.000 2.148 18 R HA -0.128 4.212 4.340 -0.000 0.000 0.223 18 R C 2.505 178.805 176.300 0.001 0.000 1.088 18 R CA 1.251 57.352 56.100 0.001 0.000 0.985 18 R CB -0.320 29.980 30.300 0.000 0.000 0.880 18 R HN 0.458 nan 8.270 nan 0.000 0.451 19 E N 1.939 122.139 120.200 0.001 0.000 2.153 19 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 19 E C 1.564 178.165 176.600 0.001 0.000 0.988 19 E CA 1.611 58.012 56.400 0.001 0.000 0.811 19 E CB -0.495 29.205 29.700 0.001 0.000 0.746 19 E HN 0.791 nan 8.360 nan 0.000 0.466 20 E N -0.717 119.484 120.200 0.002 0.000 2.276 20 E HA 0.130 4.480 4.350 -0.000 0.000 0.193 20 E C 2.168 178.769 176.600 0.003 0.000 0.983 20 E CA 0.373 56.775 56.400 0.002 0.000 0.861 20 E CB -0.182 29.520 29.700 0.002 0.000 0.817 20 E HN 0.484 nan 8.360 nan 0.000 0.485 21 I N 2.252 122.823 120.570 0.002 0.000 2.208 21 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 21 I C 1.491 177.609 176.117 0.002 0.000 1.097 21 I CA 1.531 62.833 61.300 0.002 0.000 1.363 21 I CB -0.186 37.815 38.000 0.002 0.000 1.051 21 I HN 0.095 nan 8.210 nan 0.000 0.413 22 D N 0.855 121.256 120.400 0.001 0.000 2.104 22 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 22 D C 2.479 178.780 176.300 0.001 0.000 0.994 22 D CA 1.789 55.789 54.000 0.001 0.000 0.830 22 D CB -0.452 40.348 40.800 0.000 0.000 0.959 22 D HN 0.303 nan 8.370 nan 0.000 0.452 23 R N 0.839 121.340 120.500 0.002 0.000 2.081 23 R HA -0.012 4.328 4.340 -0.000 0.000 0.235 23 R C 2.524 178.826 176.300 0.004 0.000 1.131 23 R CA 1.194 57.295 56.100 0.003 0.000 0.960 23 R CB -1.609 28.693 30.300 0.003 0.000 0.856 23 R HN 0.279 nan 8.270 nan 0.000 0.436 24 L N 0.424 121.649 121.223 0.004 0.000 2.046 24 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 24 L C 2.022 178.895 176.870 0.006 0.000 1.077 24 L CA 1.461 56.305 54.840 0.006 0.000 0.747 24 L CB -0.305 41.758 42.059 0.007 0.000 0.896 24 L HN 0.366 nan 8.230 nan 0.000 0.432 25 D N -0.091 120.311 120.400 0.003 0.000 2.219 25 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 25 D C 2.129 178.430 176.300 0.001 0.000 0.970 25 D CA 1.332 55.333 54.000 0.002 0.000 0.851 25 D CB 0.165 40.965 40.800 -0.000 0.000 0.943 25 D HN 0.322 nan 8.370 nan 0.000 0.488 26 A N 0.405 123.226 122.820 0.002 0.000 2.016 26 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 26 A C 2.069 179.655 177.584 0.004 0.000 1.162 26 A CA 0.936 52.974 52.037 0.002 0.000 0.662 26 A CB -0.172 18.829 19.000 0.001 0.000 0.812 26 A HN 0.118 nan 8.150 nan 0.000 0.450 27 E N -0.184 120.019 120.200 0.005 0.000 2.051 27 E HA -0.045 4.305 4.350 -0.000 0.000 0.189 27 E C 1.777 178.383 176.600 0.010 0.000 0.979 27 E CA 0.817 57.221 56.400 0.007 0.000 0.803 27 E CB -0.139 29.566 29.700 0.008 0.000 0.761 27 E HN 0.648 nan 8.360 nan 0.000 0.451 28 I N 0.712 121.288 120.570 0.010 0.000 2.179 28 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 28 I C 2.405 178.526 176.117 0.008 0.000 1.088 28 I CA 0.509 61.817 61.300 0.013 0.000 1.357 28 I CB -0.209 37.797 38.000 0.010 0.000 1.051 28 I HN 0.222 nan 8.210 nan 0.000 0.409 29 L N 1.246 122.471 121.223 0.003 0.000 2.043 29 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 29 L C 2.498 179.370 176.870 0.002 0.000 1.075 29 L CA 2.266 57.106 54.840 -0.000 0.000 0.752 29 L CB -0.765 41.293 42.059 -0.002 0.000 0.891 29 L HN 0.217 nan 8.230 nan 0.000 0.432 30 A N -0.952 121.870 122.820 0.004 0.000 1.929 30 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 30 A C 2.236 179.825 177.584 0.008 0.000 1.176 30 A CA 1.709 53.749 52.037 0.005 0.000 0.628 30 A CB -0.744 18.259 19.000 0.005 0.000 0.816 30 A HN 0.493 nan 8.150 nan 0.000 0.444 31 L N -0.629 120.601 121.223 0.012 0.000 2.109 31 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 31 L C 2.480 179.361 176.870 0.019 0.000 1.086 31 L CA 0.771 55.622 54.840 0.018 0.000 0.760 31 L CB -0.449 41.625 42.059 0.025 0.000 0.910 31 L HN 0.223 nan 8.230 nan 0.000 0.437 32 V N -0.081 119.842 119.914 0.014 0.000 2.343 32 V HA -0.294 3.826 4.120 -0.000 0.000 0.247 32 V C 2.495 178.592 176.094 0.005 0.000 1.051 32 V CA 1.711 64.016 62.300 0.008 0.000 1.036 32 V CB -0.518 31.303 31.823 -0.004 0.000 0.654 32 V HN 0.402 nan 8.190 nan 0.000 0.451 33 K N -0.144 120.258 120.400 0.003 0.000 2.032 33 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 33 K C 2.401 179.004 176.600 0.005 0.000 1.048 33 K CA 1.780 58.068 56.287 0.002 0.000 0.927 33 K CB -0.283 32.218 32.500 0.001 0.000 0.712 33 K HN 0.171 nan 8.250 nan 0.000 0.441 34 R N 1.700 122.205 120.500 0.008 0.000 2.083 34 R HA -0.099 4.241 4.340 -0.000 0.000 0.237 34 R C 2.029 178.336 176.300 0.012 0.000 1.137 34 R CA 1.616 57.721 56.100 0.009 0.000 0.951 34 R CB -0.464 29.843 30.300 0.011 0.000 0.851 34 R HN 0.087 nan 8.270 nan 0.000 0.434 35 R N -0.399 120.111 120.500 0.016 0.000 2.091 35 R HA -0.105 4.235 4.340 -0.000 0.000 0.238 35 R C 1.991 178.301 176.300 0.016 0.000 1.136 35 R CA 1.638 57.750 56.100 0.021 0.000 0.959 35 R CB -0.433 29.886 30.300 0.031 0.000 0.856 35 R HN 0.344 nan 8.270 nan 0.000 0.437 36 A N 0.953 123.780 122.820 0.010 0.000 1.933 36 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 36 A C 1.859 179.448 177.584 0.007 0.000 1.175 36 A CA 1.624 53.665 52.037 0.007 0.000 0.628 36 A CB -0.365 18.636 19.000 0.002 0.000 0.814 36 A HN 0.490 nan 8.150 nan 0.000 0.444 37 E N -0.455 119.749 120.200 0.007 0.000 2.106 37 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 37 E C 1.971 178.576 176.600 0.008 0.000 0.984 37 E CA 1.192 57.596 56.400 0.007 0.000 0.806 37 E CB -0.227 29.476 29.700 0.006 0.000 0.750 37 E HN 0.422 nan 8.360 nan 0.000 0.458 38 V N 0.842 120.762 119.914 0.010 0.000 2.358 38 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 38 V C 2.430 178.531 176.094 0.012 0.000 1.047 38 V CA 1.803 64.109 62.300 0.011 0.000 1.035 38 V CB -0.406 31.424 31.823 0.012 0.000 0.658 38 V HN 0.247 nan 8.190 nan 0.000 0.452 39 S N -0.454 115.255 115.700 0.013 0.000 2.359 39 S HA -0.305 4.165 4.470 -0.000 0.000 0.224 39 S C 2.142 176.750 174.600 0.013 0.000 1.035 39 S CA 2.259 60.467 58.200 0.014 0.000 1.018 39 S CB -0.277 62.932 63.200 0.015 0.000 0.876 39 S HN 0.561 nan 8.310 nan 0.000 0.448 40 K N 0.381 120.788 120.400 0.011 0.000 2.063 40 K HA -0.046 4.274 4.320 -0.000 0.000 0.208 40 K C 2.175 178.781 176.600 0.010 0.000 1.048 40 K CA 1.265 57.558 56.287 0.010 0.000 0.928 40 K CB -0.452 32.053 32.500 0.008 0.000 0.713 40 K HN 0.432 nan 8.250 nan 0.000 0.442 41 A N 0.678 123.504 122.820 0.009 0.000 1.930 41 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 41 A C 2.013 179.602 177.584 0.009 0.000 1.175 41 A CA 1.209 53.251 52.037 0.008 0.000 0.627 41 A CB -0.452 18.553 19.000 0.007 0.000 0.815 41 A HN 0.285 nan 8.150 nan 0.000 0.443 42 I N -0.364 120.212 120.570 0.010 0.000 2.202 42 I HA -0.166 4.004 4.170 -0.000 0.000 0.242 42 I C 2.687 178.811 176.117 0.011 0.000 1.091 42 I CA 1.163 62.469 61.300 0.010 0.000 1.368 42 I CB -0.555 37.452 38.000 0.012 0.000 1.058 42 I HN 0.375 nan 8.210 nan 0.000 0.410 43 G N 0.550 109.358 108.800 0.013 0.000 2.408 43 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 43 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 43 G C 1.709 176.616 174.900 0.012 0.000 1.150 43 G CA 0.671 45.779 45.100 0.014 0.000 0.776 43 G HN 0.287 nan 8.290 nan 0.000 0.542 44 K N 0.416 120.822 120.400 0.011 0.000 2.025 44 K HA 0.114 4.434 4.320 -0.000 0.000 0.207 44 K C 2.826 179.431 176.600 0.008 0.000 1.049 44 K CA 1.136 57.429 56.287 0.009 0.000 0.933 44 K CB -0.282 32.223 32.500 0.008 0.000 0.714 44 K HN 0.183 nan 8.250 nan 0.000 0.438 45 A N 1.478 124.303 122.820 0.008 0.000 1.877 45 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 45 A C 2.149 179.737 177.584 0.008 0.000 1.186 45 A CA 1.782 53.823 52.037 0.007 0.000 0.620 45 A CB -0.594 18.410 19.000 0.007 0.000 0.822 45 A HN 0.406 nan 8.150 nan 0.000 0.443 46 R N -0.922 119.583 120.500 0.009 0.000 2.066 46 R HA -0.028 4.312 4.340 -0.000 0.000 0.232 46 R C 2.169 178.475 176.300 0.009 0.000 1.131 46 R CA 1.697 57.803 56.100 0.010 0.000 0.955 46 R CB -0.303 30.004 30.300 0.012 0.000 0.851 46 R HN 0.510 nan 8.270 nan 0.000 0.432 47 M N 0.124 119.730 119.600 0.010 0.000 2.229 47 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 47 M C 2.410 178.715 176.300 0.007 0.000 1.063 47 M CA 1.453 56.758 55.300 0.009 0.000 1.114 47 M CB -0.265 32.341 32.600 0.010 0.000 1.387 47 M HN 0.339 nan 8.290 nan 0.000 0.420 48 A N 0.632 123.456 122.820 0.007 0.000 1.908 48 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 48 A C 2.074 179.661 177.584 0.005 0.000 1.181 48 A CA 2.103 54.144 52.037 0.006 0.000 0.627 48 A CB -0.792 18.211 19.000 0.006 0.000 0.818 48 A HN 0.585 nan 8.150 nan 0.000 0.445 49 S N -1.512 114.192 115.700 0.006 0.000 2.763 49 S HA 0.416 4.886 4.470 -0.000 0.000 0.237 49 S C 1.171 175.774 174.600 0.005 0.000 0.966 49 S CA 0.815 59.018 58.200 0.005 0.000 1.017 49 S CB -0.628 62.575 63.200 0.005 0.000 0.780 49 S HN 1.943 nan 8.310 nan 0.000 0.476 50 G N -0.063 108.740 108.800 0.005 0.000 2.148 50 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.254 50 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.254 50 G C 0.455 175.359 174.900 0.006 0.000 0.981 50 G CA -0.170 44.933 45.100 0.005 0.000 0.670 50 G HN 1.112 nan 8.290 nan 0.000 0.528 51 G N -0.491 108.313 108.800 0.007 0.000 2.547 51 G HA2 0.694 4.654 3.960 -0.000 0.000 0.291 51 G HA3 0.694 4.654 3.960 -0.000 0.000 0.291 51 G C 0.653 175.559 174.900 0.010 0.000 1.211 51 G CA 0.701 45.806 45.100 0.009 0.000 0.950 51 G HN 1.290 nan 8.290 nan 0.000 0.504 52 T N -1.865 112.696 114.554 0.013 0.000 2.813 52 T HA 0.196 4.546 4.350 -0.000 0.000 0.297 52 T C 1.452 176.162 174.700 0.017 0.000 1.036 52 T CA -0.452 61.656 62.100 0.014 0.000 1.044 52 T CB 1.547 70.426 68.868 0.017 0.000 0.993 52 T HN 0.454 nan 8.240 nan 0.000 0.535 53 R N 0.118 120.629 120.500 0.018 0.000 2.057 53 R HA 0.135 4.475 4.340 -0.000 0.000 0.229 53 R C 0.505 176.821 176.300 0.026 0.000 1.136 53 R CA 0.946 57.059 56.100 0.021 0.000 0.952 53 R CB -0.539 29.774 30.300 0.020 0.000 0.848 53 R HN 0.703 nan 8.270 nan 0.000 0.430 54 L N 0.324 121.566 121.223 0.033 0.000 2.319 54 L HA 0.458 4.798 4.340 -0.000 0.000 0.267 54 L C -0.718 176.183 176.870 0.051 0.000 1.011 54 L CA -1.056 53.809 54.840 0.043 0.000 0.818 54 L CB 2.326 44.418 42.059 0.055 0.000 1.316 54 L HN -0.272 nan 8.230 nan 0.000 0.432 55 V N 0.119 120.066 119.914 0.055 0.000 2.380 55 V HA 0.130 4.250 4.120 -0.000 0.000 0.286 55 V C 0.516 176.660 176.094 0.083 0.000 1.015 55 V CA -0.479 61.859 62.300 0.064 0.000 0.834 55 V CB 1.000 32.846 31.823 0.040 0.000 1.009 55 V HN 0.760 nan 8.190 nan 0.000 0.428 56 H N 4.166 123.242 119.070 0.010 0.000 2.319 56 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 56 H C 2.296 177.632 175.328 0.012 0.000 1.092 56 H CA 2.713 58.767 56.048 0.011 0.000 1.302 56 H CB 0.354 30.121 29.762 0.009 0.000 1.373 56 H HN 0.722 nan 8.280 nan 0.000 0.497 57 S N -0.526 115.201 115.700 0.046 0.000 2.423 57 S HA -0.144 4.326 4.470 -0.000 0.000 0.231 57 S C 2.234 176.812 174.600 -0.036 0.000 1.014 57 S CA 1.058 59.251 58.200 -0.011 0.000 0.965 57 S CB -0.110 63.112 63.200 0.037 0.000 0.785 57 S HN 0.313 nan 8.310 nan 0.000 0.495 58 R N 1.772 122.261 120.500 -0.018 0.000 2.062 58 R HA 0.099 4.439 4.340 -0.000 0.000 0.229 58 R C 2.114 178.396 176.300 -0.031 0.000 1.128 58 R CA 1.871 57.962 56.100 -0.015 0.000 0.960 58 R CB -0.915 29.386 30.300 0.002 0.000 0.855 58 R HN 0.616 nan 8.270 nan 0.000 0.432 59 E N -0.237 119.931 120.200 -0.052 0.000 2.160 59 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 59 E C 1.970 178.519 176.600 -0.086 0.000 0.991 59 E CA 1.572 57.935 56.400 -0.061 0.000 0.810 59 E CB -0.156 29.500 29.700 -0.073 0.000 0.742 59 E HN 0.383 nan 8.360 nan 0.000 0.466 60 M N 0.454 119.970 119.600 -0.141 0.000 2.175 60 M HA -0.164 4.316 4.480 -0.000 0.000 0.264 60 M C 2.050 178.322 176.300 -0.046 0.000 1.063 60 M CA 1.474 56.707 55.300 -0.112 0.000 1.119 60 M CB -0.028 32.490 32.600 -0.137 0.000 1.377 60 M HN -0.080 nan 8.290 nan 0.000 0.415 61 K N -0.385 119.994 120.400 -0.035 0.000 2.097 61 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 61 K C 1.806 178.405 176.600 -0.003 0.000 1.049 61 K CA 1.179 57.455 56.287 -0.018 0.000 0.933 61 K CB -0.256 32.233 32.500 -0.017 0.000 0.717 61 K HN 0.158 nan 8.250 nan 0.000 0.442 62 V N 1.524 121.448 119.914 0.016 0.000 2.358 62 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 62 V C 2.108 178.286 176.094 0.140 0.000 1.047 62 V CA 1.511 63.854 62.300 0.071 0.000 1.035 62 V CB -0.367 31.501 31.823 0.076 0.000 0.658 62 V HN 0.265 nan 8.190 nan 0.000 0.452 63 I N -0.447 120.170 120.570 0.080 0.000 2.226 63 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 63 I C 2.694 178.867 176.117 0.093 0.000 1.100 63 I CA 1.305 62.658 61.300 0.088 0.000 1.374 63 I CB -0.320 37.694 38.000 0.022 0.000 1.057 63 I HN 0.298 nan 8.210 nan 0.000 0.413 64 E N 1.127 121.352 120.200 0.041 0.000 2.077 64 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 64 E C 2.005 178.605 176.600 0.001 0.000 0.989 64 E CA 0.990 57.400 56.400 0.018 0.000 0.800 64 E CB -0.181 29.517 29.700 -0.004 0.000 0.746 64 E HN 0.568 nan 8.360 nan 0.000 0.452 65 R N -0.575 119.900 120.500 -0.041 0.000 2.328 65 R HA -0.028 4.312 4.340 -0.000 0.000 0.206 65 R C 0.503 176.619 176.300 -0.307 0.000 0.990 65 R CA 0.458 56.462 56.100 -0.160 0.000 1.085 65 R CB -0.238 29.934 30.300 -0.214 0.000 0.998 65 R HN 0.148 nan 8.270 nan 0.000 0.484 66 Y N 0.706 121.000 120.300 -0.010 0.000 2.531 66 Y HA 0.136 4.686 4.550 0.000 0.000 0.249 66 Y C 1.899 177.794 175.900 -0.007 0.000 1.168 66 Y CA 0.011 58.106 58.100 -0.008 0.000 1.226 66 Y CB 1.040 39.495 38.460 -0.009 0.000 1.177 66 Y HN 0.222 nan 8.280 nan 0.000 0.527 67 S N -0.943 114.812 115.700 0.092 0.000 2.555 67 S HA -0.121 4.349 4.470 -0.000 0.000 0.230 67 S C 1.363 175.987 174.600 0.040 0.000 0.978 67 S CA 0.742 58.977 58.200 0.059 0.000 0.934 67 S CB -0.163 63.056 63.200 0.032 0.000 0.766 67 S HN 0.502 nan 8.310 nan 0.000 0.533 68 E N 1.356 121.575 120.200 0.032 0.000 2.204 68 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 68 E C 1.631 178.253 176.600 0.036 0.000 0.989 68 E CA 0.853 57.266 56.400 0.022 0.000 0.824 68 E CB -0.374 29.329 29.700 0.004 0.000 0.756 68 E HN 0.580 nan 8.360 nan 0.000 0.477 69 L N 0.145 121.406 121.223 0.063 0.000 2.465 69 L HA -0.005 4.335 4.340 -0.000 0.000 0.224 69 L C 1.317 178.210 176.870 0.039 0.000 1.145 69 L CA 0.525 55.401 54.840 0.060 0.000 0.834 69 L CB -0.653 41.459 42.059 0.088 0.000 0.944 69 L HN 0.207 nan 8.230 nan 0.000 0.451 70 G N -0.290 108.532 108.800 0.036 0.000 2.512 70 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.210 70 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.210 70 G C -2.117 172.798 174.900 0.024 0.000 1.295 70 G CA -0.293 44.821 45.100 0.024 0.000 0.934 70 G HN -0.010 nan 8.290 nan 0.000 0.554 71 P HA 0.047 nan 4.420 nan 0.000 0.217 71 P C 1.050 178.356 177.300 0.009 0.000 1.148 71 P CA 1.702 64.809 63.100 0.012 0.000 0.828 71 P CB -0.018 31.687 31.700 0.008 0.000 0.783 72 D N -1.461 118.944 120.400 0.008 0.000 2.363 72 D HA 0.009 4.649 4.640 -0.000 0.000 0.220 72 D C 2.074 178.369 176.300 -0.008 0.000 0.994 72 D CA 0.826 54.824 54.000 -0.003 0.000 0.890 72 D CB -0.570 40.226 40.800 -0.006 0.000 0.906 72 D HN 0.174 nan 8.370 nan 0.000 0.530 73 G N 1.945 110.757 108.800 0.019 0.000 2.402 73 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 73 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 73 G C 1.549 176.461 174.900 0.021 0.000 1.162 73 G CA 0.851 45.980 45.100 0.048 0.000 0.777 73 G HN 0.367 nan 8.290 nan 0.000 0.539 74 K N 0.295 120.710 120.400 0.024 0.000 2.147 74 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 74 K C 1.503 178.086 176.600 -0.029 0.000 1.049 74 K CA 1.627 57.920 56.287 0.011 0.000 0.936 74 K CB -0.216 32.292 32.500 0.014 0.000 0.722 74 K HN 0.099 nan 8.250 nan 0.000 0.446 75 D N 1.103 121.480 120.400 -0.039 0.000 2.183 75 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 75 D C 1.911 178.153 176.300 -0.096 0.000 0.969 75 D CA 0.617 54.585 54.000 -0.052 0.000 0.842 75 D CB -0.045 40.733 40.800 -0.038 0.000 0.957 75 D HN 0.159 nan 8.370 nan 0.000 0.484 76 L N 1.135 122.269 121.223 -0.147 0.000 2.072 76 L HA 0.020 4.360 4.340 -0.000 0.000 0.205 76 L C 2.121 178.779 176.870 -0.353 0.000 1.079 76 L CA 1.488 56.175 54.840 -0.256 0.000 0.752 76 L CB -0.809 41.046 42.059 -0.341 0.000 0.906 76 L HN -0.066 nan 8.230 nan 0.000 0.436 77 A N -0.057 122.551 122.820 -0.354 0.000 1.877 77 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 77 A C 2.289 179.809 177.584 -0.108 0.000 1.186 77 A CA 2.166 54.061 52.037 -0.236 0.000 0.620 77 A CB -0.936 18.062 19.000 -0.003 0.000 0.822 77 A HN 0.490 nan 8.150 nan 0.000 0.443 78 I N -0.610 119.915 120.570 -0.074 0.000 2.264 78 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 78 I C 2.490 178.578 176.117 -0.049 0.000 1.111 78 I CA 1.262 62.536 61.300 -0.043 0.000 1.382 78 I CB -0.233 37.750 38.000 -0.028 0.000 1.060 78 I HN 0.412 nan 8.210 nan 0.000 0.418 79 L N 0.417 121.595 121.223 -0.075 0.000 2.046 79 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 79 L C 2.416 179.246 176.870 -0.067 0.000 1.077 79 L CA 1.516 56.314 54.840 -0.070 0.000 0.747 79 L CB -0.076 41.932 42.059 -0.085 0.000 0.896 79 L HN 0.195 nan 8.230 nan 0.000 0.432 80 L N -0.946 120.222 121.223 -0.092 0.000 2.156 80 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 80 L C 2.431 179.286 176.870 -0.026 0.000 1.095 80 L CA 0.819 55.621 54.840 -0.064 0.000 0.770 80 L CB -0.397 41.611 42.059 -0.084 0.000 0.914 80 L HN 0.315 nan 8.230 nan 0.000 0.439 81 L N -0.583 120.627 121.223 -0.021 0.000 2.046 81 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 81 L C 2.808 179.677 176.870 -0.002 0.000 1.077 81 L CA 1.261 56.099 54.840 -0.003 0.000 0.747 81 L CB -0.482 41.577 42.059 0.000 0.000 0.896 81 L HN 0.173 nan 8.230 nan 0.000 0.432 82 R N 0.026 120.520 120.500 -0.009 0.000 2.091 82 R HA -0.160 4.180 4.340 -0.000 0.000 0.238 82 R C 2.304 178.599 176.300 -0.008 0.000 1.136 82 R CA 1.333 57.429 56.100 -0.006 0.000 0.959 82 R CB -0.468 29.824 30.300 -0.014 0.000 0.856 82 R HN 0.294 nan 8.270 nan 0.000 0.437 83 L N -0.689 120.526 121.223 -0.014 0.000 2.131 83 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 83 L C 2.425 179.293 176.870 -0.004 0.000 1.092 83 L CA 1.373 56.205 54.840 -0.013 0.000 0.759 83 L CB -0.523 41.526 42.059 -0.017 0.000 0.903 83 L HN 0.383 nan 8.230 nan 0.000 0.435 84 G N 0.639 109.439 108.800 0.001 0.000 2.439 84 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.212 84 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.212 84 G C 1.509 176.415 174.900 0.010 0.000 1.199 84 G CA 0.458 45.562 45.100 0.007 0.000 0.807 84 G HN 0.383 nan 8.290 nan 0.000 0.537 85 R N 0.080 120.588 120.500 0.013 0.000 2.362 85 R HA 0.465 4.805 4.340 -0.000 0.000 0.227 85 R C 1.037 177.351 176.300 0.023 0.000 0.905 85 R CA -0.248 55.864 56.100 0.019 0.000 1.067 85 R CB -0.722 29.592 30.300 0.023 0.000 1.078 85 R HN 0.748 nan 8.270 nan 0.000 0.516 86 G N 0.862 109.672 108.800 0.018 0.000 2.728 86 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.294 86 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.294 86 G C -1.196 173.725 174.900 0.035 0.000 1.342 86 G CA -0.526 44.586 45.100 0.020 0.000 0.866 86 G HN 0.334 nan 8.290 nan 0.000 0.534 87 R N -0.771 119.755 120.500 0.044 0.000 2.490 87 R HA 0.491 4.831 4.340 -0.000 0.000 0.280 87 R C 0.577 176.982 176.300 0.175 0.000 1.077 87 R CA -0.668 55.490 56.100 0.097 0.000 1.065 87 R CB 0.350 30.682 30.300 0.054 0.000 1.003 87 R HN 0.424 nan 8.270 nan 0.000 0.470 88 L N 1.834 123.141 121.223 0.141 0.000 2.485 88 L HA 0.126 4.466 4.340 -0.000 0.000 0.275 88 L C 1.467 178.366 176.870 0.048 0.000 1.207 88 L CA 1.505 56.397 54.840 0.087 0.000 0.855 88 L CB 0.604 42.695 42.059 0.053 0.000 1.114 88 L HN 0.930 nan 8.230 nan 0.000 0.485 89 G N 0.825 109.606 108.800 -0.032 0.000 2.179 89 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.257 89 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.257 89 G C 0.378 175.078 174.900 -0.333 0.000 1.010 89 G CA 0.174 45.177 45.100 -0.161 0.000 0.736 89 G HN 0.664 nan 8.290 nan 0.000 0.513 90 H N 0.000 119.072 119.070 0.004 0.000 2.539 90 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 90 H CA 0.000 56.050 56.048 0.003 0.000 1.023 90 H CB 0.000 29.763 29.762 0.002 0.000 1.292 90 H HN 0.000 nan 8.280 nan 0.000 0.496