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 3brc_1_B DATA FIRST_RESID 2 DATA SEQUENCE LEDLIGKAYL ESAEDRRRGD RSEEVEAIRK YIRSARRTVV PNWNAEKVDA DATA SEQUENCE INDVLRSFNL REAEHLQFNT NWADLTRXPA VTKALXALDI SGADLVIARG DATA SEQUENCE RLGVPGSGSL LVIXDSRGRL LSAAXSPPHV IHSXEVREAV RSEXTHALER DATA SEQUENCE IGFKR 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.817 176.870 -0.089 0.000 1.165 2 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 2 L CB 0.000 41.977 42.059 -0.136 0.000 0.961 3 E N 1.105 121.257 120.200 -0.080 0.000 2.153 3 E HA -0.170 4.191 4.350 0.019 0.000 0.194 3 E C 1.249 177.783 176.600 -0.109 0.000 0.988 3 E CA 1.523 57.858 56.400 -0.110 0.000 0.811 3 E CB 0.055 29.709 29.700 -0.076 0.000 0.746 3 E HN 0.378 nan 8.360 nan 0.000 0.466 4 D N 0.015 120.374 120.400 -0.068 0.000 2.117 4 D HA -0.108 4.543 4.640 0.019 0.000 0.198 4 D C 1.908 178.168 176.300 -0.066 0.000 0.982 4 D CA 0.798 54.764 54.000 -0.055 0.000 0.828 4 D CB -0.126 40.657 40.800 -0.030 0.000 0.967 4 D HN 0.185 nan 8.370 nan 0.000 0.464 5 L N 0.379 121.562 121.223 -0.067 0.000 2.093 5 L HA -0.064 4.287 4.340 0.019 0.000 0.208 5 L C 2.483 179.288 176.870 -0.109 0.000 1.085 5 L CA 0.473 55.274 54.840 -0.065 0.000 0.755 5 L CB -0.198 41.833 42.059 -0.048 0.000 0.904 5 L HN 0.007 nan 8.230 nan 0.000 0.435 6 I N -0.161 120.297 120.570 -0.186 0.000 2.179 6 I HA -0.231 3.950 4.170 0.019 0.000 0.242 6 I C 2.639 178.496 176.117 -0.433 0.000 1.088 6 I CA 1.494 62.569 61.300 -0.376 0.000 1.357 6 I CB -0.857 36.838 38.000 -0.508 0.000 1.051 6 I HN 0.274 nan 8.210 nan 0.000 0.409 7 G N 0.898 109.535 108.800 -0.272 0.000 2.446 7 G HA2 -0.259 3.712 3.960 0.019 0.000 0.217 7 G HA3 -0.259 3.712 3.960 0.019 0.000 0.217 7 G C 1.736 176.611 174.900 -0.043 0.000 1.168 7 G CA 0.757 45.767 45.100 -0.150 0.000 0.771 7 G HN 0.322 nan 8.290 nan 0.000 0.551 8 K N 0.520 120.897 120.400 -0.038 0.000 2.097 8 K HA 0.074 4.405 4.320 0.019 0.000 0.206 8 K C 2.944 179.567 176.600 0.037 0.000 1.049 8 K CA 0.929 57.218 56.287 0.003 0.000 0.933 8 K CB -0.201 32.295 32.500 -0.006 0.000 0.717 8 K HN 0.278 nan 8.250 nan 0.000 0.442 9 A N 0.662 123.505 122.820 0.039 0.000 1.930 9 A HA -0.163 4.168 4.320 0.019 0.000 0.217 9 A C 1.811 179.534 177.584 0.231 0.000 1.175 9 A CA 1.220 53.322 52.037 0.108 0.000 0.627 9 A CB -0.615 18.446 19.000 0.103 0.000 0.815 9 A HN 0.217 nan 8.150 nan 0.000 0.443 10 Y N -0.890 119.406 120.300 -0.007 0.000 2.200 10 Y HA -0.113 4.445 4.550 0.014 0.000 0.290 10 Y C 2.218 178.115 175.900 -0.005 0.000 1.137 10 Y CA 0.841 58.937 58.100 -0.007 0.000 1.163 10 Y CB -0.917 37.539 38.460 -0.007 0.000 0.988 10 Y HN 0.310 nan 8.280 nan 0.000 0.518 11 L N 0.457 121.778 121.223 0.163 0.000 2.046 11 L HA -0.166 4.185 4.340 0.019 0.000 0.208 11 L C 2.044 178.948 176.870 0.057 0.000 1.077 11 L CA 1.716 56.606 54.840 0.084 0.000 0.747 11 L CB -0.709 41.385 42.059 0.058 0.000 0.896 11 L HN 0.175 nan 8.230 nan 0.000 0.432 12 E N -0.962 119.273 120.200 0.059 0.000 2.038 12 E HA -0.222 4.139 4.350 0.019 0.000 0.195 12 E C 2.153 178.770 176.600 0.028 0.000 1.000 12 E CA 1.653 58.076 56.400 0.039 0.000 0.803 12 E CB -0.233 29.491 29.700 0.039 0.000 0.750 12 E HN 0.477 nan 8.360 nan 0.000 0.448 13 S N 0.651 116.371 115.700 0.033 0.000 2.359 13 S HA -0.202 4.279 4.470 0.019 0.000 0.224 13 S C 2.134 176.727 174.600 -0.011 0.000 1.035 13 S CA 1.056 59.256 58.200 0.001 0.000 1.018 13 S CB -0.275 62.910 63.200 -0.025 0.000 0.876 13 S HN 0.408 nan 8.310 nan 0.000 0.448 14 A N 1.251 124.068 122.820 -0.005 0.000 1.940 14 A HA -0.126 4.206 4.320 0.019 0.000 0.219 14 A C 1.742 179.325 177.584 -0.002 0.000 1.176 14 A CA 1.320 53.352 52.037 -0.009 0.000 0.631 14 A CB -0.347 18.656 19.000 0.006 0.000 0.814 14 A HN 0.571 nan 8.150 nan 0.000 0.446 15 E N -0.520 119.684 120.200 0.006 0.000 2.444 15 E HA 0.105 4.466 4.350 0.019 0.000 0.191 15 E C -0.745 175.856 176.600 0.003 0.000 1.041 15 E CA 0.046 56.450 56.400 0.006 0.000 0.883 15 E CB 0.193 29.899 29.700 0.011 0.000 1.024 15 E HN 0.432 nan 8.360 nan 0.000 0.470 16 D N 0.634 121.034 120.400 -0.000 0.000 2.772 16 D HA -0.208 4.443 4.640 0.019 0.000 0.233 16 D C 0.433 176.734 176.300 0.002 0.000 1.143 16 D CA 0.706 54.705 54.000 -0.002 0.000 0.700 16 D CB -0.989 39.809 40.800 -0.003 0.000 1.076 16 D HN 0.320 nan 8.370 nan 0.000 0.430 17 R N -0.682 119.822 120.500 0.006 0.000 2.437 17 R HA 0.133 4.485 4.340 0.019 0.000 0.257 17 R C 0.912 177.217 176.300 0.009 0.000 0.927 17 R CA -0.606 55.499 56.100 0.007 0.000 1.078 17 R CB 0.684 30.990 30.300 0.010 0.000 1.161 17 R HN -0.079 nan 8.270 nan 0.000 0.529 18 R N 1.938 122.444 120.500 0.010 0.000 2.347 18 R HA 0.083 4.435 4.340 0.019 0.000 0.304 18 R C -0.375 175.929 176.300 0.008 0.000 1.072 18 R CA 0.295 56.402 56.100 0.012 0.000 0.980 18 R CB 0.466 30.775 30.300 0.014 0.000 0.986 18 R HN -0.156 nan 8.270 nan 0.000 0.448 19 R N 3.784 124.289 120.500 0.008 0.000 2.681 19 R HA 0.316 4.667 4.340 0.019 0.000 0.277 19 R C -0.396 175.907 176.300 0.006 0.000 1.563 19 R CA 0.119 56.222 56.100 0.005 0.000 1.673 19 R CB 0.708 31.010 30.300 0.004 0.000 1.258 19 R HN 1.001 nan 8.270 nan 0.000 0.650 20 G N 1.290 110.095 108.800 0.008 0.000 2.796 20 G HA2 -0.224 3.747 3.960 0.019 0.000 0.571 20 G HA3 -0.224 3.747 3.960 0.019 0.000 0.571 20 G C -0.824 174.083 174.900 0.011 0.000 1.370 20 G CA -0.833 44.272 45.100 0.008 0.000 0.856 20 G HN 0.351 nan 8.290 nan 0.000 0.538 21 D N 0.688 121.094 120.400 0.010 0.000 2.372 21 D HA 0.431 5.082 4.640 0.019 0.000 0.243 21 D C 1.102 177.405 176.300 0.006 0.000 1.121 21 D CA 0.338 54.344 54.000 0.010 0.000 0.898 21 D CB 0.614 41.419 40.800 0.009 0.000 1.202 21 D HN 0.512 nan 8.370 nan 0.000 0.428 22 R N 0.584 121.087 120.500 0.005 0.000 2.604 22 R HA 0.271 4.622 4.340 0.019 0.000 0.287 22 R C 1.302 177.599 176.300 -0.004 0.000 0.970 22 R CA -0.648 55.452 56.100 0.001 0.000 0.946 22 R CB 1.159 31.460 30.300 0.002 0.000 1.127 22 R HN 0.256 nan 8.270 nan 0.000 0.473 23 S N 1.656 117.353 115.700 -0.006 0.000 2.374 23 S HA -0.197 4.284 4.470 0.019 0.000 0.227 23 S C 1.246 175.837 174.600 -0.015 0.000 1.037 23 S CA 1.830 60.023 58.200 -0.011 0.000 1.024 23 S CB -0.102 63.092 63.200 -0.011 0.000 0.861 23 S HN 0.577 nan 8.310 nan 0.000 0.456 24 E N 1.290 121.483 120.200 -0.011 0.000 2.150 24 E HA -0.114 4.247 4.350 0.019 0.000 0.193 24 E C 1.903 178.495 176.600 -0.012 0.000 0.985 24 E CA 0.982 57.375 56.400 -0.012 0.000 0.814 24 E CB -0.231 29.464 29.700 -0.009 0.000 0.752 24 E HN 0.591 nan 8.360 nan 0.000 0.466 25 E N 0.307 120.500 120.200 -0.010 0.000 2.072 25 E HA -0.111 4.250 4.350 0.019 0.000 0.191 25 E C 2.049 178.642 176.600 -0.012 0.000 0.985 25 E CA 1.213 57.607 56.400 -0.011 0.000 0.801 25 E CB 0.024 29.720 29.700 -0.006 0.000 0.750 25 E HN 0.086 nan 8.360 nan 0.000 0.452 26 V N 1.495 121.400 119.914 -0.015 0.000 2.427 26 V HA -0.257 3.874 4.120 0.019 0.000 0.248 26 V C 2.370 178.440 176.094 -0.041 0.000 1.051 26 V CA 2.024 64.311 62.300 -0.021 0.000 1.048 26 V CB -0.556 31.253 31.823 -0.023 0.000 0.666 26 V HN 0.294 nan 8.190 nan 0.000 0.456 27 E N 0.834 121.008 120.200 -0.044 0.000 2.085 27 E HA -0.251 4.110 4.350 0.019 0.000 0.194 27 E C 2.219 178.799 176.600 -0.034 0.000 0.994 27 E CA 1.503 57.868 56.400 -0.058 0.000 0.801 27 E CB -0.266 29.409 29.700 -0.043 0.000 0.743 27 E HN 0.554 nan 8.360 nan 0.000 0.453 28 A N 1.023 123.838 122.820 -0.008 0.000 1.933 28 A HA -0.164 4.168 4.320 0.019 0.000 0.218 28 A C 2.163 179.782 177.584 0.059 0.000 1.175 28 A CA 1.405 53.455 52.037 0.022 0.000 0.628 28 A CB -0.608 18.399 19.000 0.012 0.000 0.814 28 A HN 0.365 nan 8.150 nan 0.000 0.444 29 I N -0.918 119.675 120.570 0.038 0.000 2.179 29 I HA -0.276 3.905 4.170 0.019 0.000 0.242 29 I C 2.763 178.961 176.117 0.135 0.000 1.088 29 I CA 1.383 62.730 61.300 0.079 0.000 1.357 29 I CB -0.397 37.632 38.000 0.048 0.000 1.051 29 I HN 0.295 nan 8.210 nan 0.000 0.409 30 R N 0.730 121.242 120.500 0.021 0.000 2.091 30 R HA -0.229 4.122 4.340 0.019 0.000 0.238 30 R C 2.320 178.665 176.300 0.075 0.000 1.136 30 R CA 1.458 57.516 56.100 -0.070 0.000 0.959 30 R CB -0.392 29.612 30.300 -0.493 0.000 0.856 30 R HN 0.150 nan 8.270 nan 0.000 0.437 31 K N 0.538 120.968 120.400 0.050 0.000 2.057 31 K HA -0.199 4.132 4.320 0.019 0.000 0.207 31 K C 1.866 178.526 176.600 0.100 0.000 1.049 31 K CA 1.430 57.756 56.287 0.065 0.000 0.931 31 K CB -0.610 31.917 32.500 0.045 0.000 0.714 31 K HN 0.162 nan 8.250 nan 0.000 0.440 32 Y N 0.611 120.937 120.300 0.043 0.000 2.128 32 Y HA -0.163 4.400 4.550 0.022 0.000 0.284 32 Y C 1.767 177.709 175.900 0.070 0.000 1.154 32 Y CA 2.114 60.241 58.100 0.045 0.000 1.149 32 Y CB -0.118 38.362 38.460 0.034 0.000 0.976 32 Y HN 0.046 nan 8.280 nan 0.000 0.505 33 I N -0.153 120.568 120.570 0.252 0.000 2.226 33 I HA -0.315 3.866 4.170 0.019 0.000 0.245 33 I C 2.466 178.639 176.117 0.094 0.000 1.100 33 I CA 1.438 62.854 61.300 0.193 0.000 1.374 33 I CB -0.405 37.780 38.000 0.309 0.000 1.057 33 I HN 0.166 nan 8.210 nan 0.000 0.413 34 R N 0.128 120.721 120.500 0.154 0.000 2.115 34 R HA -0.073 4.278 4.340 0.019 0.000 0.230 34 R C 2.235 178.540 176.300 0.010 0.000 1.111 34 R CA 1.399 57.564 56.100 0.108 0.000 0.976 34 R CB -0.250 30.135 30.300 0.142 0.000 0.870 34 R HN 0.273 nan 8.270 nan 0.000 0.445 35 S N 0.547 116.214 115.700 -0.055 0.000 2.527 35 S HA 0.128 4.609 4.470 0.019 0.000 0.222 35 S C 0.653 175.152 174.600 -0.168 0.000 0.985 35 S CA 0.004 58.141 58.200 -0.105 0.000 0.921 35 S CB 0.357 63.484 63.200 -0.122 0.000 0.772 35 S HN 0.351 nan 8.310 nan 0.000 0.529 36 A N 1.795 124.485 122.820 -0.217 0.000 2.546 36 A HA 0.172 4.503 4.320 0.019 0.000 0.243 36 A C 1.120 178.640 177.584 -0.106 0.000 1.063 36 A CA -0.030 51.875 52.037 -0.220 0.000 0.757 36 A CB 0.157 19.055 19.000 -0.169 0.000 0.991 36 A HN 0.435 nan 8.150 nan 0.000 0.503 37 R N 0.456 120.904 120.500 -0.087 0.000 2.200 37 R HA 0.080 4.432 4.340 0.019 0.000 0.208 37 R C 0.762 177.046 176.300 -0.026 0.000 1.033 37 R CA 0.916 56.989 56.100 -0.046 0.000 1.000 37 R CB 0.169 30.447 30.300 -0.037 0.000 0.906 37 R HN 0.734 nan 8.270 nan 0.000 0.462 38 R N 0.323 120.809 120.500 -0.022 0.000 2.515 38 R HA 0.200 4.552 4.340 0.019 0.000 0.278 38 R C -1.702 174.602 176.300 0.007 0.000 1.107 38 R CA -0.174 55.924 56.100 -0.003 0.000 0.945 38 R CB 1.988 32.290 30.300 0.003 0.000 1.219 38 R HN -0.144 nan 8.270 nan 0.000 0.434 39 T N 3.183 117.744 114.554 0.013 0.000 2.829 39 T HA 0.543 4.904 4.350 0.019 0.000 0.280 39 T C -1.016 173.705 174.700 0.035 0.000 0.999 39 T CA -0.540 61.573 62.100 0.023 0.000 0.983 39 T CB 1.709 70.584 68.868 0.011 0.000 0.968 39 T HN 0.222 nan 8.240 nan 0.000 0.446 40 V N 3.050 122.992 119.914 0.047 0.000 2.735 40 V HA 0.637 4.768 4.120 0.019 0.000 0.310 40 V C -0.676 175.462 176.094 0.073 0.000 1.061 40 V CA -0.775 61.563 62.300 0.064 0.000 0.913 40 V CB 2.310 34.174 31.823 0.067 0.000 1.005 40 V HN 0.689 nan 8.190 nan 0.000 0.428 41 V N 6.166 126.136 119.914 0.094 0.000 2.483 41 V HA 0.374 4.505 4.120 0.019 0.000 0.297 41 V C -1.563 174.605 176.094 0.122 0.000 1.027 41 V CA -1.194 61.156 62.300 0.084 0.000 0.855 41 V CB 2.498 34.352 31.823 0.053 0.000 0.995 41 V HN 0.790 nan 8.190 nan 0.000 0.424 42 P HA -0.041 nan 4.420 nan 0.000 0.222 42 P C 0.287 177.554 177.300 -0.054 0.000 1.153 42 P CA 0.403 63.575 63.100 0.120 0.000 0.798 42 P CB 0.237 32.069 31.700 0.219 0.000 0.796 43 N N 1.329 119.977 118.700 -0.087 0.000 2.412 43 N HA -0.072 4.679 4.740 0.019 0.000 0.258 43 N C 1.047 176.447 175.510 -0.183 0.000 1.236 43 N CA 0.357 53.260 53.050 -0.247 0.000 0.882 43 N CB 0.505 38.831 38.487 -0.268 0.000 1.066 43 N HN 0.426 nan 8.380 nan 0.000 0.465 44 W N 1.240 122.455 121.300 -0.143 0.000 2.872 44 W HA 0.151 4.820 4.660 0.015 0.000 0.266 44 W C 0.323 176.746 176.519 -0.160 0.000 1.276 44 W CA -0.422 56.864 57.345 -0.099 0.000 1.471 44 W CB -0.377 29.018 29.460 -0.108 0.000 1.071 44 W HN 0.291 nan 8.180 nan 0.000 0.619 45 N N 2.535 120.800 118.700 -0.725 0.000 2.434 45 N HA 0.088 4.839 4.740 0.019 0.000 0.268 45 N C 1.215 176.556 175.510 -0.282 0.000 1.256 45 N CA 0.956 53.677 53.050 -0.548 0.000 0.914 45 N CB 1.572 39.557 38.487 -0.837 0.000 1.088 45 N HN 0.097 nan 8.380 nan 0.000 0.478 46 A N 4.127 126.862 122.820 -0.142 0.000 1.948 46 A HA -0.209 4.122 4.320 0.019 0.000 0.220 46 A C 1.958 179.458 177.584 -0.141 0.000 1.177 46 A CA 1.798 53.744 52.037 -0.152 0.000 0.636 46 A CB -0.514 18.441 19.000 -0.076 0.000 0.815 46 A HN 0.876 nan 8.150 nan 0.000 0.449 47 E N -0.119 120.004 120.200 -0.129 0.000 2.051 47 E HA -0.225 4.136 4.350 0.019 0.000 0.192 47 E C 1.976 178.498 176.600 -0.131 0.000 0.991 47 E CA 1.652 57.984 56.400 -0.113 0.000 0.799 47 E CB -0.083 29.553 29.700 -0.106 0.000 0.748 47 E HN 0.669 nan 8.360 nan 0.000 0.449 48 K N -0.183 120.108 120.400 -0.181 0.000 2.031 48 K HA -0.078 4.253 4.320 0.019 0.000 0.205 48 K C 2.192 178.698 176.600 -0.156 0.000 1.049 48 K CA 1.307 57.487 56.287 -0.178 0.000 0.939 48 K CB -0.049 32.305 32.500 -0.243 0.000 0.717 48 K HN 0.023 nan 8.250 nan 0.000 0.438 49 V N 2.405 122.207 119.914 -0.187 0.000 2.343 49 V HA -0.256 3.876 4.120 0.019 0.000 0.247 49 V C 1.595 177.622 176.094 -0.113 0.000 1.051 49 V CA 1.954 64.157 62.300 -0.161 0.000 1.036 49 V CB -0.485 31.184 31.823 -0.256 0.000 0.654 49 V HN 0.279 nan 8.190 nan 0.000 0.451 50 D N 0.366 120.699 120.400 -0.111 0.000 2.144 50 D HA -0.083 4.568 4.640 0.019 0.000 0.200 50 D C 2.229 178.495 176.300 -0.057 0.000 0.978 50 D CA 1.554 55.510 54.000 -0.073 0.000 0.833 50 D CB -0.331 40.429 40.800 -0.066 0.000 0.961 50 D HN 0.442 nan 8.370 nan 0.000 0.470 51 A N 0.742 123.522 122.820 -0.066 0.000 1.902 51 A HA -0.132 4.200 4.320 0.019 0.000 0.217 51 A C 2.365 179.921 177.584 -0.047 0.000 1.181 51 A CA 0.836 52.841 52.037 -0.053 0.000 0.623 51 A CB -0.722 18.241 19.000 -0.061 0.000 0.818 51 A HN 0.172 nan 8.150 nan 0.000 0.443 52 I N -0.045 120.490 120.570 -0.059 0.000 2.163 52 I HA -0.328 3.853 4.170 0.019 0.000 0.243 52 I C 2.283 178.378 176.117 -0.036 0.000 1.085 52 I CA 1.865 63.133 61.300 -0.053 0.000 1.347 52 I CB -0.500 37.463 38.000 -0.060 0.000 1.044 52 I HN 0.452 nan 8.210 nan 0.000 0.408 53 N N 0.289 118.970 118.700 -0.032 0.000 2.244 53 N HA -0.182 4.569 4.740 0.019 0.000 0.183 53 N C 1.311 176.818 175.510 -0.005 0.000 1.016 53 N CA 0.956 53.996 53.050 -0.016 0.000 0.866 53 N CB 0.006 38.485 38.487 -0.013 0.000 0.980 53 N HN 0.298 nan 8.380 nan 0.000 0.430 54 D N 0.425 120.820 120.400 -0.009 0.000 2.117 54 D HA -0.108 4.544 4.640 0.019 0.000 0.197 54 D C 2.054 178.368 176.300 0.023 0.000 0.987 54 D CA 0.773 54.773 54.000 -0.001 0.000 0.829 54 D CB -0.374 40.420 40.800 -0.010 0.000 0.961 54 D HN 0.040 nan 8.370 nan 0.000 0.460 55 V N 1.024 120.960 119.914 0.036 0.000 2.307 55 V HA -0.198 3.933 4.120 0.019 0.000 0.245 55 V C 2.692 178.885 176.094 0.166 0.000 1.045 55 V CA 1.058 63.426 62.300 0.113 0.000 1.024 55 V CB -0.501 31.363 31.823 0.068 0.000 0.651 55 V HN 0.183 nan 8.190 nan 0.000 0.449 56 L N -0.343 120.911 121.223 0.052 0.000 2.012 56 L HA -0.245 4.106 4.340 0.019 0.000 0.210 56 L C 2.771 179.683 176.870 0.070 0.000 1.073 56 L CA 2.092 56.948 54.840 0.027 0.000 0.748 56 L CB -0.638 41.407 42.059 -0.023 0.000 0.891 56 L HN 0.265 nan 8.230 nan 0.000 0.431 57 R N 0.167 120.694 120.500 0.044 0.000 2.091 57 R HA -0.196 4.156 4.340 0.019 0.000 0.238 57 R C 2.577 178.893 176.300 0.025 0.000 1.136 57 R CA 1.862 57.979 56.100 0.029 0.000 0.959 57 R CB -0.227 30.080 30.300 0.011 0.000 0.856 57 R HN 0.477 nan 8.270 nan 0.000 0.437 58 S N -0.750 114.963 115.700 0.022 0.000 2.442 58 S HA -0.112 4.369 4.470 0.019 0.000 0.236 58 S C 1.325 175.805 174.600 -0.201 0.000 1.007 58 S CA 0.840 58.989 58.200 -0.083 0.000 0.965 58 S CB -0.215 62.916 63.200 -0.116 0.000 0.773 58 S HN 0.363 nan 8.310 nan 0.000 0.504 59 F N 1.598 121.526 119.950 -0.037 0.000 2.641 59 F HA 0.415 4.955 4.527 0.022 0.000 0.302 59 F C 1.015 176.815 175.800 -0.000 0.000 1.098 59 F CA -0.380 57.605 58.000 -0.024 0.000 1.318 59 F CB -0.336 38.591 39.000 -0.121 0.000 1.035 59 F HN 0.159 nan 8.300 nan 0.000 0.551 60 N N 1.088 119.849 118.700 0.103 0.000 2.776 60 N HA -0.210 4.541 4.740 0.019 0.000 0.249 60 N C -0.938 174.618 175.510 0.077 0.000 1.111 60 N CA 0.398 53.494 53.050 0.076 0.000 0.711 60 N CB -1.361 37.173 38.487 0.079 0.000 1.065 60 N HN 0.261 nan 8.380 nan 0.000 0.556 61 L N 0.232 121.489 121.223 0.057 0.000 2.331 61 L HA 0.449 4.800 4.340 0.019 0.000 0.275 61 L C 1.262 178.137 176.870 0.008 0.000 1.022 61 L CA -0.915 53.936 54.840 0.018 0.000 0.812 61 L CB 1.427 43.456 42.059 -0.051 0.000 1.257 61 L HN 0.115 nan 8.230 nan 0.000 0.435 62 R N 1.891 122.393 120.500 0.004 0.000 2.640 62 R HA 0.027 4.378 4.340 0.019 0.000 0.270 62 R C -0.288 176.012 176.300 -0.001 0.000 1.024 62 R CA -0.019 56.083 56.100 0.002 0.000 1.085 62 R CB 0.466 30.766 30.300 -0.001 0.000 0.963 62 R HN 0.579 nan 8.270 nan 0.000 0.426 63 E N 1.254 121.457 120.200 0.006 0.000 2.374 63 E HA 0.194 4.556 4.350 0.019 0.000 0.260 63 E C -0.548 176.061 176.600 0.015 0.000 1.101 63 E CA -0.399 56.006 56.400 0.008 0.000 0.907 63 E CB 1.013 30.721 29.700 0.013 0.000 1.014 63 E HN 0.642 nan 8.360 nan 0.000 0.427 64 A N 2.344 125.176 122.820 0.020 0.000 2.354 64 A HA 0.146 4.477 4.320 0.019 0.000 0.269 64 A C 0.099 177.724 177.584 0.068 0.000 1.109 64 A CA -0.549 51.510 52.037 0.036 0.000 0.800 64 A CB 0.248 19.268 19.000 0.032 0.000 1.045 64 A HN 0.670 nan 8.150 nan 0.000 0.489 65 E N 2.504 122.745 120.200 0.067 0.000 2.349 65 E HA 0.416 4.777 4.350 0.019 0.000 0.262 65 E C -0.586 176.090 176.600 0.127 0.000 1.088 65 E CA -0.580 55.870 56.400 0.082 0.000 0.899 65 E CB 0.696 30.410 29.700 0.024 0.000 1.044 65 E HN 0.842 nan 8.360 nan 0.000 0.420 66 H N 1.133 120.225 119.070 0.037 0.000 2.731 66 H HA 0.486 5.052 4.556 0.017 0.000 0.368 66 H C -0.793 174.582 175.328 0.078 0.000 1.168 66 H CA -1.180 54.897 56.048 0.049 0.000 1.181 66 H CB 0.910 30.692 29.762 0.032 0.000 1.743 66 H HN 0.438 nan 8.280 nan 0.000 0.547 67 L N 0.696 121.978 121.223 0.098 0.000 2.387 67 L HA 0.352 4.703 4.340 0.019 0.000 0.266 67 L C 0.152 177.098 176.870 0.126 0.000 1.059 67 L CA -0.817 54.095 54.840 0.120 0.000 0.801 67 L CB 1.138 43.417 42.059 0.366 0.000 1.223 67 L HN 0.553 nan 8.230 nan 0.000 0.456 68 Q N 2.456 122.333 119.800 0.129 0.000 2.558 68 Q HA 0.447 4.798 4.340 0.019 0.000 0.252 68 Q C -1.470 174.612 176.000 0.136 0.000 1.015 68 Q CA -0.294 55.552 55.803 0.072 0.000 0.720 68 Q CB 1.489 30.244 28.738 0.028 0.000 1.215 68 Q HN 0.464 nan 8.270 nan 0.000 0.500 69 F N -1.549 118.399 119.950 -0.002 0.000 2.685 69 F HA 0.530 5.066 4.527 0.015 0.000 0.315 69 F C -0.828 174.904 175.800 -0.114 0.000 1.126 69 F CA -1.480 56.489 58.000 -0.051 0.000 0.950 69 F CB 0.998 39.992 39.000 -0.010 0.000 1.360 69 F HN 0.049 nan 8.300 nan 0.000 0.469 70 N N 0.963 119.626 118.700 -0.062 0.000 2.431 70 N HA 0.151 4.903 4.740 0.019 0.000 0.265 70 N C 0.545 175.833 175.510 -0.370 0.000 1.184 70 N CA 0.698 53.504 53.050 -0.406 0.000 0.943 70 N CB 1.180 39.273 38.487 -0.655 0.000 1.080 70 N HN 0.865 nan 8.380 nan 0.000 0.477 71 T N 0.014 114.341 114.554 -0.379 0.000 3.040 71 T HA 0.120 4.482 4.350 0.019 0.000 0.250 71 T C 1.142 175.769 174.700 -0.121 0.000 1.058 71 T CA -0.173 61.816 62.100 -0.185 0.000 0.988 71 T CB 0.046 68.810 68.868 -0.173 0.000 0.993 71 T HN 0.241 nan 8.240 nan 0.000 0.519 72 N N 1.752 120.276 118.700 -0.294 0.000 2.192 72 N HA -0.069 4.682 4.740 0.019 0.000 0.188 72 N C 1.085 176.688 175.510 0.155 0.000 1.013 72 N CA 1.344 54.304 53.050 -0.151 0.000 0.863 72 N CB -0.600 37.690 38.487 -0.330 0.000 0.990 72 N HN 0.736 nan 8.380 nan 0.000 0.430 73 W N 0.920 122.283 121.300 0.105 0.000 2.465 73 W HA 0.064 4.730 4.660 0.009 0.000 0.268 73 W C 2.179 178.750 176.519 0.087 0.000 1.242 73 W CA 0.031 57.430 57.345 0.090 0.000 1.248 73 W CB -0.144 29.375 29.460 0.097 0.000 1.118 73 W HN 0.032 nan 8.180 nan 0.000 0.587 74 A N 0.778 123.772 122.820 0.289 0.000 2.024 74 A HA -0.213 4.119 4.320 0.019 0.000 0.220 74 A C 1.452 179.127 177.584 0.150 0.000 1.164 74 A CA 1.849 54.002 52.037 0.193 0.000 0.643 74 A CB -0.614 18.477 19.000 0.151 0.000 0.806 74 A HN 0.118 nan 8.150 nan 0.000 0.451 75 D N -0.774 119.720 120.400 0.156 0.000 2.363 75 D HA 0.050 4.702 4.640 0.019 0.000 0.226 75 D C 0.582 176.953 176.300 0.119 0.000 1.020 75 D CA 0.517 54.589 54.000 0.120 0.000 0.892 75 D CB 0.126 40.992 40.800 0.109 0.000 0.900 75 D HN 0.328 nan 8.370 nan 0.000 0.531 76 L N 0.062 121.369 121.223 0.140 0.000 2.741 76 L HA 0.147 4.498 4.340 0.019 0.000 0.237 76 L C 0.954 177.870 176.870 0.076 0.000 1.178 76 L CA 0.107 55.008 54.840 0.101 0.000 0.973 76 L CB 0.048 42.165 42.059 0.098 0.000 1.255 76 L HN -0.103 nan 8.230 nan 0.000 0.498 77 T N -3.875 110.727 114.554 0.079 0.000 2.926 77 T HA 0.604 4.965 4.350 0.019 0.000 0.289 77 T C 0.517 175.247 174.700 0.050 0.000 1.054 77 T CA -0.918 61.219 62.100 0.062 0.000 1.015 77 T CB 1.852 70.762 68.868 0.071 0.000 1.167 77 T HN -0.047 nan 8.240 nan 0.000 0.526 81 A N 0.372 123.211 122.820 0.033 0.000 1.908 81 A HA -0.103 4.228 4.320 0.019 0.000 0.218 81 A C 2.101 179.708 177.584 0.038 0.000 1.181 81 A CA 2.307 54.360 52.037 0.027 0.000 0.627 81 A CB -1.087 17.920 19.000 0.013 0.000 0.818 81 A HN 0.067 nan 8.150 nan 0.000 0.445 82 V N -0.400 119.536 119.914 0.037 0.000 2.358 82 V HA -0.221 3.910 4.120 0.019 0.000 0.246 82 V C 2.720 178.845 176.094 0.052 0.000 1.047 82 V CA 2.424 64.747 62.300 0.038 0.000 1.035 82 V CB -1.354 30.487 31.823 0.031 0.000 0.658 82 V HN 0.600 nan 8.190 nan 0.000 0.452 83 T N -0.593 113.997 114.554 0.060 0.000 2.720 83 T HA -0.268 4.094 4.350 0.019 0.000 0.268 83 T C 1.989 176.751 174.700 0.102 0.000 1.037 83 T CA 1.794 63.940 62.100 0.077 0.000 1.144 83 T CB -0.213 68.708 68.868 0.087 0.000 0.864 83 T HN 0.396 nan 8.240 nan 0.000 0.444 84 K N 0.508 120.975 120.400 0.112 0.000 2.057 84 K HA 0.012 4.343 4.320 0.019 0.000 0.206 84 K C 2.594 179.285 176.600 0.152 0.000 1.050 84 K CA 1.066 57.448 56.287 0.158 0.000 0.935 84 K CB -0.252 32.315 32.500 0.111 0.000 0.715 84 K HN 0.291 nan 8.250 nan 0.000 0.439 85 A N 1.442 124.320 122.820 0.097 0.000 1.877 85 A HA -0.066 4.265 4.320 0.019 0.000 0.216 85 A C 1.283 178.912 177.584 0.074 0.000 1.186 85 A CA 0.878 52.964 52.037 0.081 0.000 0.620 85 A CB -0.531 18.501 19.000 0.053 0.000 0.822 85 A HN 0.183 nan 8.150 nan 0.000 0.443 89 L N 1.205 122.452 121.223 0.039 0.000 2.046 89 L HA -0.057 4.294 4.340 0.019 0.000 0.208 89 L C 1.494 178.368 176.870 0.006 0.000 1.077 89 L CA 3.031 57.888 54.840 0.029 0.000 0.747 89 L CB -0.471 41.607 42.059 0.032 0.000 0.896 89 L HN 0.420 nan 8.230 nan 0.000 0.432 90 D N -0.610 119.782 120.400 -0.012 0.000 2.183 90 D HA -0.098 4.554 4.640 0.019 0.000 0.203 90 D C 2.319 178.592 176.300 -0.045 0.000 0.969 90 D CA 1.437 55.422 54.000 -0.026 0.000 0.842 90 D CB 0.031 40.813 40.800 -0.031 0.000 0.957 90 D HN 0.443 nan 8.370 nan 0.000 0.484 91 I N 0.451 120.977 120.570 -0.073 0.000 2.480 91 I HA -0.161 4.020 4.170 0.019 0.000 0.251 91 I C 2.262 178.356 176.117 -0.037 0.000 1.124 91 I CA 0.897 62.146 61.300 -0.085 0.000 1.444 91 I CB 0.055 37.956 38.000 -0.166 0.000 1.098 91 I HN -0.015 nan 8.210 nan 0.000 0.428 92 S N -0.145 115.547 115.700 -0.014 0.000 2.499 92 S HA 0.169 4.650 4.470 0.019 0.000 0.225 92 S C 1.795 176.401 174.600 0.009 0.000 1.050 92 S CA 0.527 58.731 58.200 0.006 0.000 0.928 92 S CB 0.452 63.668 63.200 0.027 0.000 0.803 92 S HN 0.488 nan 8.310 nan 0.000 0.506 93 G N 1.729 110.536 108.800 0.011 0.000 2.168 93 G HA2 -0.143 3.828 3.960 0.019 0.000 0.257 93 G HA3 -0.143 3.828 3.960 0.019 0.000 0.257 93 G C 0.380 175.296 174.900 0.027 0.000 0.997 93 G CA 0.318 45.429 45.100 0.017 0.000 0.708 93 G HN 1.275 nan 8.290 nan 0.000 0.520 94 A N -0.441 122.398 122.820 0.033 0.000 2.386 94 A HA 0.517 4.848 4.320 0.019 0.000 0.246 94 A C 1.298 178.916 177.584 0.056 0.000 1.089 94 A CA 0.724 52.784 52.037 0.038 0.000 0.790 94 A CB 0.336 19.361 19.000 0.042 0.000 1.042 94 A HN 0.260 nan 8.150 nan 0.000 0.497 95 D N -1.108 119.323 120.400 0.052 0.000 2.289 95 D HA 0.114 4.766 4.640 0.019 0.000 0.207 95 D C -0.289 176.106 176.300 0.158 0.000 0.966 95 D CA 0.983 55.032 54.000 0.082 0.000 0.868 95 D CB 0.189 40.980 40.800 -0.016 0.000 0.943 95 D HN 0.228 nan 8.370 nan 0.000 0.514 96 L N 0.643 121.931 121.223 0.108 0.000 2.482 96 L HA 0.316 4.667 4.340 0.019 0.000 0.263 96 L C -1.492 175.428 176.870 0.083 0.000 0.957 96 L CA -0.701 54.219 54.840 0.133 0.000 0.836 96 L CB 2.561 44.682 42.059 0.104 0.000 1.324 96 L HN -0.363 nan 8.230 nan 0.000 0.406 97 V N 5.658 125.619 119.914 0.079 0.000 2.540 97 V HA 0.585 4.716 4.120 0.019 0.000 0.302 97 V C -0.384 175.736 176.094 0.044 0.000 1.035 97 V CA -0.439 61.897 62.300 0.060 0.000 0.873 97 V CB 1.945 33.805 31.823 0.063 0.000 0.992 97 V HN 0.583 nan 8.190 nan 0.000 0.428 98 I N 3.784 124.373 120.570 0.032 0.000 2.436 98 I HA 0.843 5.024 4.170 0.019 0.000 0.289 98 I C -0.001 176.122 176.117 0.011 0.000 1.010 98 I CA -0.420 60.886 61.300 0.010 0.000 1.098 98 I CB 1.899 39.892 38.000 -0.012 0.000 1.266 98 I HN 0.725 nan 8.210 nan 0.000 0.434 99 A N 6.442 129.264 122.820 0.004 0.000 2.515 99 A HA 0.857 5.188 4.320 0.019 0.000 0.298 99 A C -1.142 176.431 177.584 -0.017 0.000 1.059 99 A CA -0.698 51.339 52.037 0.001 0.000 0.698 99 A CB 2.295 21.314 19.000 0.031 0.000 1.289 99 A HN 0.727 nan 8.150 nan 0.000 0.404 100 R N 0.853 121.330 120.500 -0.039 0.000 2.628 100 R HA 0.687 5.038 4.340 0.019 0.000 0.288 100 R C -0.198 176.071 176.300 -0.052 0.000 0.980 100 R CA 0.246 56.318 56.100 -0.048 0.000 0.891 100 R CB 2.108 32.365 30.300 -0.071 0.000 1.188 100 R HN 1.528 nan 8.270 nan 0.000 0.450 101 G N 2.200 110.980 108.800 -0.033 0.000 2.490 101 G HA2 0.174 4.145 3.960 0.019 0.000 0.308 101 G HA3 0.174 4.145 3.960 0.019 0.000 0.308 101 G C -1.664 173.230 174.900 -0.010 0.000 1.286 101 G CA -0.980 44.105 45.100 -0.026 0.000 0.825 101 G HN 0.549 nan 8.290 nan 0.000 0.479 102 R N -0.351 120.150 120.500 0.002 0.000 2.590 102 R HA 0.288 4.639 4.340 0.019 0.000 0.274 102 R C 1.552 177.858 176.300 0.011 0.000 1.061 102 R CA -0.370 55.735 56.100 0.008 0.000 1.081 102 R CB 0.680 30.990 30.300 0.017 0.000 0.984 102 R HN 0.460 nan 8.270 nan 0.000 0.448 103 L N 3.508 124.736 121.223 0.007 0.000 2.005 103 L HA 0.104 4.455 4.340 0.019 0.000 0.207 103 L C 0.862 177.739 176.870 0.012 0.000 1.072 103 L CA 2.611 57.455 54.840 0.007 0.000 0.744 103 L CB -0.395 41.664 42.059 0.001 0.000 0.895 103 L HN 0.839 nan 8.230 nan 0.000 0.433 104 G N -1.739 107.068 108.800 0.012 0.000 3.495 104 G HA2 0.365 4.337 3.960 0.019 0.000 0.178 104 G HA3 0.365 4.337 3.960 0.019 0.000 0.178 104 G C -0.633 174.278 174.900 0.018 0.000 1.262 104 G CA 0.164 45.273 45.100 0.015 0.000 1.096 104 G HN 0.392 nan 8.290 nan 0.000 0.727 105 V N -0.105 119.819 119.914 0.016 0.000 3.096 105 V HA 0.469 4.600 4.120 0.019 0.000 0.306 105 V C -2.418 173.688 176.094 0.019 0.000 1.088 105 V CA -1.444 60.867 62.300 0.018 0.000 1.129 105 V CB 0.380 32.211 31.823 0.014 0.000 1.014 105 V HN 0.353 nan 8.190 nan 0.000 0.486 106 P HA 0.254 nan 4.420 nan 0.000 0.261 106 P C 0.930 178.241 177.300 0.019 0.000 1.173 106 P CA 1.966 65.080 63.100 0.023 0.000 0.760 106 P CB 0.406 32.121 31.700 0.026 0.000 0.783 107 G N 2.369 111.180 108.800 0.018 0.000 2.213 107 G HA2 -0.275 3.696 3.960 0.019 0.000 0.226 107 G HA3 -0.275 3.696 3.960 0.019 0.000 0.226 107 G C 0.973 175.878 174.900 0.009 0.000 0.992 107 G CA 0.362 45.471 45.100 0.015 0.000 0.632 107 G HN 0.598 nan 8.290 nan 0.000 0.511 108 S N 0.453 116.157 115.700 0.007 0.000 2.593 108 S HA 0.505 4.986 4.470 0.019 0.000 0.217 108 S C 1.795 176.392 174.600 -0.005 0.000 0.966 108 S CA 1.129 59.330 58.200 0.000 0.000 0.914 108 S CB 0.307 63.508 63.200 0.003 0.000 0.776 108 S HN 2.509 nan 8.310 nan 0.000 0.523 109 G N 0.814 109.614 108.800 0.000 0.000 2.632 109 G HA2 -0.111 3.860 3.960 0.019 0.000 0.224 109 G HA3 -0.111 3.860 3.960 0.019 0.000 0.224 109 G C -0.486 174.413 174.900 -0.001 0.000 1.341 109 G CA -0.381 44.718 45.100 -0.003 0.000 0.880 109 G HN 0.720 nan 8.290 nan 0.000 0.566 110 S N -0.882 114.815 115.700 -0.004 0.000 2.578 110 S HA 0.767 5.248 4.470 0.019 0.000 0.301 110 S C -0.655 173.942 174.600 -0.005 0.000 1.091 110 S CA -0.336 57.861 58.200 -0.005 0.000 1.032 110 S CB 1.791 64.987 63.200 -0.007 0.000 1.064 110 S HN 1.375 nan 8.310 nan 0.000 0.508 111 L N 2.720 123.939 121.223 -0.005 0.000 2.436 111 L HA 0.669 5.020 4.340 0.019 0.000 0.268 111 L C -1.486 175.380 176.870 -0.007 0.000 0.974 111 L CA -0.532 54.307 54.840 -0.003 0.000 0.826 111 L CB 1.571 43.630 42.059 0.001 0.000 1.291 111 L HN 0.708 nan 8.230 nan 0.000 0.406 112 L N 6.365 127.585 121.223 -0.006 0.000 2.307 112 L HA 0.874 5.225 4.340 0.019 0.000 0.284 112 L C -0.947 175.919 176.870 -0.006 0.000 1.023 112 L CA -0.639 54.194 54.840 -0.012 0.000 0.810 112 L CB 1.684 43.730 42.059 -0.020 0.000 1.231 112 L HN 0.607 nan 8.230 nan 0.000 0.423 113 V N 2.850 122.762 119.914 -0.003 0.000 2.864 113 V HA 0.648 4.780 4.120 0.019 0.000 0.314 113 V C -0.211 175.884 176.094 0.002 0.000 1.073 113 V CA -0.634 61.667 62.300 0.003 0.000 0.956 113 V CB 1.805 33.634 31.823 0.010 0.000 1.023 113 V HN 0.767 nan 8.190 nan 0.000 0.435 117 S N -1.015 114.755 115.700 0.118 0.000 2.515 117 S HA 0.004 4.485 4.470 0.019 0.000 0.231 117 S C 1.078 175.707 174.600 0.048 0.000 0.987 117 S CA 0.453 58.718 58.200 0.108 0.000 0.936 117 S CB -0.383 62.908 63.200 0.152 0.000 0.766 117 S HN 0.491 nan 8.310 nan 0.000 0.528 118 R N 0.313 120.820 120.500 0.010 0.000 2.509 118 R HA 0.335 4.687 4.340 0.019 0.000 0.300 118 R C 1.122 177.421 176.300 -0.003 0.000 0.985 118 R CA 0.322 56.423 56.100 0.000 0.000 1.092 118 R CB 0.407 30.698 30.300 -0.014 0.000 1.237 118 R HN 0.512 nan 8.270 nan 0.000 0.546 119 G N 1.917 110.716 108.800 -0.001 0.000 2.132 119 G HA2 -0.297 3.674 3.960 0.019 0.000 0.234 119 G HA3 -0.297 3.674 3.960 0.019 0.000 0.234 119 G C -0.048 174.849 174.900 -0.005 0.000 0.989 119 G CA -0.257 44.846 45.100 0.004 0.000 0.676 119 G HN 0.238 nan 8.290 nan 0.000 0.522 120 R N -0.790 119.693 120.500 -0.028 0.000 2.457 120 R HA 0.621 4.972 4.340 0.019 0.000 0.284 120 R C -0.225 176.054 176.300 -0.036 0.000 1.024 120 R CA -0.933 55.146 56.100 -0.034 0.000 1.025 120 R CB 1.275 31.537 30.300 -0.063 0.000 1.063 120 R HN 0.149 nan 8.270 nan 0.000 0.493 121 L N 3.716 124.928 121.223 -0.018 0.000 2.260 121 L HA 0.171 4.523 4.340 0.019 0.000 0.289 121 L C 0.388 177.248 176.870 -0.016 0.000 1.057 121 L CA 0.353 55.187 54.840 -0.009 0.000 0.811 121 L CB 0.805 42.866 42.059 0.003 0.000 1.184 121 L HN 0.704 nan 8.230 nan 0.000 0.429 122 L N 2.451 123.666 121.223 -0.014 0.000 2.168 122 L HA 0.248 4.599 4.340 0.019 0.000 0.203 122 L C 0.920 177.801 176.870 0.018 0.000 1.078 122 L CA 0.480 55.317 54.840 -0.005 0.000 0.780 122 L CB -0.141 41.923 42.059 0.009 0.000 0.939 122 L HN 0.712 nan 8.230 nan 0.000 0.451 123 S N -2.015 113.697 115.700 0.020 0.000 2.636 123 S HA 0.808 5.289 4.470 0.019 0.000 0.268 123 S C -1.839 172.768 174.600 0.013 0.000 1.159 123 S CA -0.012 58.202 58.200 0.022 0.000 0.815 123 S CB 1.857 65.079 63.200 0.036 0.000 1.130 123 S HN 0.207 nan 8.310 nan 0.000 0.471 124 A N 0.407 123.235 122.820 0.013 0.000 2.566 124 A HA 0.999 5.330 4.320 0.019 0.000 0.290 124 A C -0.956 176.638 177.584 0.017 0.000 1.071 124 A CA -0.003 52.039 52.037 0.009 0.000 0.658 124 A CB 0.552 19.557 19.000 0.008 0.000 1.285 124 A HN 2.017 nan 8.150 nan 0.000 0.427 128 P HA 0.327 nan 4.420 nan 0.000 0.271 128 P C -2.654 174.614 177.300 -0.052 0.000 1.233 128 P CA -0.958 62.054 63.100 -0.147 0.000 0.789 128 P CB -0.565 30.902 31.700 -0.388 0.000 0.951 129 P HA -0.066 nan 4.420 nan 0.000 0.267 129 P C 0.840 178.177 177.300 0.063 0.000 1.200 129 P CA 0.379 63.495 63.100 0.026 0.000 0.772 129 P CB 0.142 31.856 31.700 0.023 0.000 0.855 130 H N 2.558 121.637 119.070 0.015 0.000 2.421 130 H HA -0.107 4.459 4.556 0.018 0.000 0.298 130 H C 1.339 176.691 175.328 0.041 0.000 1.087 130 H CA 2.147 58.214 56.048 0.031 0.000 1.330 130 H CB -0.046 29.725 29.762 0.014 0.000 1.388 130 H HN 0.186 nan 8.280 nan 0.000 0.526 131 V N -0.836 119.147 119.914 0.115 0.000 2.594 131 V HA -0.159 3.972 4.120 0.019 0.000 0.253 131 V C 2.414 178.515 176.094 0.011 0.000 1.069 131 V CA 1.228 63.567 62.300 0.066 0.000 1.082 131 V CB -0.621 31.249 31.823 0.078 0.000 0.680 131 V HN 0.193 nan 8.190 nan 0.000 0.469 132 I N -0.151 120.434 120.570 0.025 0.000 2.339 132 I HA 0.136 4.317 4.170 0.019 0.000 0.245 132 I C 0.700 176.945 176.117 0.213 0.000 1.096 132 I CA 1.052 62.399 61.300 0.078 0.000 1.408 132 I CB -1.097 36.922 38.000 0.032 0.000 1.092 132 I HN 0.394 nan 8.210 nan 0.000 0.423 133 H N 0.347 119.349 119.070 -0.113 0.000 2.685 133 H HA 0.445 5.013 4.556 0.020 0.000 0.307 133 H C 0.198 175.363 175.328 -0.271 0.000 1.017 133 H CA -0.698 55.271 56.048 -0.132 0.000 1.237 133 H CB 1.135 30.855 29.762 -0.071 0.000 1.409 133 H HN -0.077 nan 8.280 nan 0.000 0.488 137 V N 5.176 125.116 119.914 0.043 0.000 2.407 137 V HA -0.206 3.925 4.120 0.019 0.000 0.248 137 V C 2.224 178.305 176.094 -0.021 0.000 1.055 137 V CA 2.979 65.283 62.300 0.007 0.000 1.049 137 V CB -0.383 31.410 31.823 -0.049 0.000 0.662 137 V HN 0.679 nan 8.190 nan 0.000 0.455 138 R N 0.135 120.617 120.500 -0.029 0.000 2.115 138 R HA -0.182 4.169 4.340 0.019 0.000 0.230 138 R C 2.049 178.332 176.300 -0.029 0.000 1.111 138 R CA 2.006 58.082 56.100 -0.040 0.000 0.976 138 R CB -0.561 29.714 30.300 -0.042 0.000 0.870 138 R HN 0.541 nan 8.270 nan 0.000 0.445 139 E N 1.318 121.510 120.200 -0.013 0.000 2.072 139 E HA -0.070 4.291 4.350 0.019 0.000 0.191 139 E C 1.962 178.555 176.600 -0.011 0.000 0.985 139 E CA 1.692 58.085 56.400 -0.011 0.000 0.801 139 E CB -0.269 29.431 29.700 0.000 0.000 0.750 139 E HN 0.435 nan 8.360 nan 0.000 0.452 140 A N 0.263 123.087 122.820 0.006 0.000 1.873 140 A HA -0.193 4.138 4.320 0.019 0.000 0.218 140 A C 2.520 180.094 177.584 -0.016 0.000 1.193 140 A CA 2.067 54.111 52.037 0.012 0.000 0.629 140 A CB -0.968 18.052 19.000 0.033 0.000 0.826 140 A HN 0.208 nan 8.150 nan 0.000 0.447 141 V N -0.169 119.725 119.914 -0.033 0.000 2.307 141 V HA -0.221 3.911 4.120 0.019 0.000 0.245 141 V C 2.617 178.677 176.094 -0.057 0.000 1.045 141 V CA 2.120 64.389 62.300 -0.051 0.000 1.024 141 V CB -0.856 30.926 31.823 -0.070 0.000 0.651 141 V HN 0.656 nan 8.190 nan 0.000 0.449 142 R N 0.942 121.410 120.500 -0.054 0.000 2.096 142 R HA -0.228 4.123 4.340 0.019 0.000 0.240 142 R C 2.567 178.812 176.300 -0.092 0.000 1.139 142 R CA 2.295 58.361 56.100 -0.056 0.000 0.952 142 R CB -0.393 29.881 30.300 -0.042 0.000 0.854 142 R HN 0.690 nan 8.270 nan 0.000 0.436 143 S N -0.279 115.352 115.700 -0.114 0.000 2.402 143 S HA -0.078 4.403 4.470 0.019 0.000 0.229 143 S C 0.670 175.099 174.600 -0.286 0.000 1.021 143 S CA 0.357 58.407 58.200 -0.250 0.000 0.974 143 S CB -0.143 62.944 63.200 -0.187 0.000 0.800 143 S HN 0.397 nan 8.310 nan 0.000 0.484 147 H N 1.552 120.610 119.070 -0.019 0.000 2.353 147 H HA 0.207 4.774 4.556 0.018 0.000 0.300 147 H C 2.540 177.847 175.328 -0.034 0.000 1.090 147 H CA 1.132 57.175 56.048 -0.007 0.000 1.327 147 H CB 0.079 29.843 29.762 0.003 0.000 1.383 147 H HN 0.428 nan 8.280 nan 0.000 0.508 148 A N 0.732 123.584 122.820 0.052 0.000 1.972 148 A HA -0.132 4.200 4.320 0.019 0.000 0.219 148 A C 2.224 179.785 177.584 -0.038 0.000 1.169 148 A CA 1.251 53.287 52.037 -0.001 0.000 0.635 148 A CB -0.484 18.495 19.000 -0.034 0.000 0.810 148 A HN 0.297 nan 8.150 nan 0.000 0.446 149 L N -1.483 119.645 121.223 -0.159 0.000 2.168 149 L HA -0.030 4.322 4.340 0.019 0.000 0.203 149 L C 2.461 179.357 176.870 0.043 0.000 1.078 149 L CA 0.927 55.638 54.840 -0.215 0.000 0.780 149 L CB -0.484 41.048 42.059 -0.879 0.000 0.939 149 L HN 0.372 nan 8.230 nan 0.000 0.451 150 E N 0.688 120.899 120.200 0.018 0.000 2.150 150 E HA -0.216 4.145 4.350 0.019 0.000 0.193 150 E C 2.143 178.823 176.600 0.133 0.000 0.985 150 E CA 0.952 57.449 56.400 0.162 0.000 0.814 150 E CB -0.048 29.780 29.700 0.214 0.000 0.752 150 E HN 0.467 nan 8.360 nan 0.000 0.466 151 R N 1.583 122.143 120.500 0.100 0.000 2.193 151 R HA -0.100 4.251 4.340 0.019 0.000 0.229 151 R C 1.940 178.276 176.300 0.060 0.000 1.110 151 R CA 1.385 57.525 56.100 0.067 0.000 0.988 151 R CB -0.759 29.568 30.300 0.045 0.000 0.871 151 R HN 0.305 nan 8.270 nan 0.000 0.458 152 I N -3.453 117.169 120.570 0.087 0.000 3.914 152 I HA 0.542 4.723 4.170 0.019 0.000 0.333 152 I C 0.549 176.666 176.117 -0.000 0.000 1.449 152 I CA 0.074 61.408 61.300 0.057 0.000 1.135 152 I CB 0.967 39.018 38.000 0.084 0.000 1.073 152 I HN 0.255 nan 8.210 nan 0.000 0.401 153 G N 1.028 109.849 108.800 0.035 0.000 2.159 153 G HA2 -0.250 3.721 3.960 0.019 0.000 0.227 153 G HA3 -0.250 3.721 3.960 0.019 0.000 0.227 153 G C -0.048 174.840 174.900 -0.019 0.000 0.986 153 G CA -0.505 44.589 45.100 -0.012 0.000 0.651 153 G HN 0.320 nan 8.290 nan 0.000 0.523 154 F N 1.582 121.573 119.950 0.067 0.000 2.506 154 F HA 0.486 5.024 4.527 0.017 0.000 0.351 154 F C 1.208 177.192 175.800 0.306 0.000 1.136 154 F CA 0.455 58.545 58.000 0.151 0.000 1.298 154 F CB 0.755 39.773 39.000 0.029 0.000 1.145 154 F HN -0.131 nan 8.300 nan 0.000 0.593 155 K N 3.328 124.042 120.400 0.524 0.000 2.397 155 K HA 0.394 4.726 4.320 0.019 0.000 0.253 155 K C -0.349 176.323 176.600 0.120 0.000 0.932 155 K CA -1.013 55.469 56.287 0.326 0.000 0.795 155 K CB 2.881 35.471 32.500 0.149 0.000 1.159 155 K HN 0.598 nan 8.250 nan 0.000 0.424 156 R N 0.000 120.345 120.500 -0.259 0.000 2.786 156 R HA 0.000 4.351 4.340 0.019 0.000 0.208 156 R CA 0.000 55.626 56.100 -0.790 0.000 0.921 156 R CB 0.000 29.780 30.300 -0.867 0.000 0.687 156 R HN 0.000 nan 8.270 nan 0.000 0.535