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 2jab_1_B DATA FIRST_RESID 12 DATA SEQUENCE SDLGKKLLEA ARAGQDDEVR ILMANGADVN AKDEYGLTPL YLATAHGHLE DATA SEQUENCE IVEVLLKNGA DVNAVDAIGF TPLHLAAFIG HLEIAEVLLK HGADVNAQDK DATA SEQUENCE FGKTAFDISI GNGNEDLAEI LQKL 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.606 174.600 0.010 0.000 1.055 12 S CA 0.000 58.205 58.200 0.008 0.000 1.107 12 S CB 0.000 63.204 63.200 0.006 0.000 0.593 13 D N 2.420 122.825 120.400 0.009 0.000 2.084 13 D HA 0.049 4.688 4.640 -0.001 0.000 0.194 13 D C 1.854 178.161 176.300 0.011 0.000 0.990 13 D CA 1.878 55.884 54.000 0.009 0.000 0.826 13 D CB -0.351 40.454 40.800 0.007 0.000 0.971 13 D HN 0.473 nan 8.370 nan 0.000 0.453 14 L N -0.194 121.034 121.223 0.010 0.000 2.131 14 L HA 0.016 4.355 4.340 -0.001 0.000 0.210 14 L C 2.535 179.413 176.870 0.013 0.000 1.092 14 L CA 1.137 55.983 54.840 0.010 0.000 0.759 14 L CB -0.793 41.271 42.059 0.008 0.000 0.903 14 L HN 0.219 nan 8.230 nan 0.000 0.435 15 G N 0.063 108.871 108.800 0.014 0.000 2.418 15 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.217 15 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.217 15 G C 1.703 176.617 174.900 0.023 0.000 1.158 15 G CA 0.644 45.754 45.100 0.018 0.000 0.771 15 G HN 0.261 nan 8.290 nan 0.000 0.545 16 K N 0.493 120.907 120.400 0.023 0.000 2.057 16 K HA -0.081 4.238 4.320 -0.001 0.000 0.207 16 K C 2.499 179.116 176.600 0.028 0.000 1.049 16 K CA 1.324 57.628 56.287 0.028 0.000 0.931 16 K CB -0.158 32.357 32.500 0.024 0.000 0.714 16 K HN 0.199 nan 8.250 nan 0.000 0.440 17 K N 0.418 120.831 120.400 0.021 0.000 2.057 17 K HA -0.163 4.156 4.320 -0.001 0.000 0.207 17 K C 2.126 178.738 176.600 0.020 0.000 1.049 17 K CA 1.131 57.428 56.287 0.018 0.000 0.931 17 K CB -0.174 32.334 32.500 0.012 0.000 0.714 17 K HN 0.101 nan 8.250 nan 0.000 0.440 18 L N 1.482 122.718 121.223 0.021 0.000 2.056 18 L HA -0.131 4.209 4.340 -0.001 0.000 0.207 18 L C 1.912 178.803 176.870 0.035 0.000 1.078 18 L CA 1.422 56.276 54.840 0.023 0.000 0.749 18 L CB -0.339 41.733 42.059 0.021 0.000 0.901 18 L HN 0.092 nan 8.230 nan 0.000 0.433 19 L N -0.527 120.721 121.223 0.041 0.000 2.012 19 L HA -0.264 4.076 4.340 -0.001 0.000 0.210 19 L C 2.525 179.430 176.870 0.060 0.000 1.073 19 L CA 1.814 56.688 54.840 0.056 0.000 0.748 19 L CB -0.663 41.431 42.059 0.058 0.000 0.891 19 L HN 0.330 nan 8.230 nan 0.000 0.431 20 E N -0.190 120.038 120.200 0.047 0.000 2.085 20 E HA -0.244 4.106 4.350 -0.001 0.000 0.194 20 E C 2.280 178.900 176.600 0.034 0.000 0.994 20 E CA 1.238 57.663 56.400 0.042 0.000 0.801 20 E CB -0.225 29.494 29.700 0.031 0.000 0.743 20 E HN 0.529 nan 8.360 nan 0.000 0.453 21 A N 1.186 124.020 122.820 0.023 0.000 1.930 21 A HA -0.036 4.284 4.320 -0.001 0.000 0.217 21 A C 2.341 179.932 177.584 0.011 0.000 1.175 21 A CA 1.471 53.510 52.037 0.004 0.000 0.627 21 A CB -0.517 18.482 19.000 -0.003 0.000 0.815 21 A HN 0.289 nan 8.150 nan 0.000 0.443 22 A N -0.074 122.776 122.820 0.049 0.000 1.898 22 A HA -0.140 4.180 4.320 -0.001 0.000 0.216 22 A C 2.240 179.936 177.584 0.186 0.000 1.181 22 A CA 1.410 53.507 52.037 0.100 0.000 0.620 22 A CB -0.463 18.600 19.000 0.105 0.000 0.819 22 A HN 0.521 nan 8.150 nan 0.000 0.442 23 R N -0.649 119.949 120.500 0.163 0.000 2.096 23 R HA -0.083 4.256 4.340 -0.001 0.000 0.235 23 R C 2.038 178.393 176.300 0.090 0.000 1.127 23 R CA 1.272 57.504 56.100 0.220 0.000 0.968 23 R CB -0.347 30.044 30.300 0.151 0.000 0.861 23 R HN 0.487 nan 8.270 nan 0.000 0.440 24 A N -0.019 122.812 122.820 0.019 0.000 2.275 24 A HA 0.243 4.563 4.320 -0.001 0.000 0.212 24 A C 1.166 178.668 177.584 -0.138 0.000 1.201 24 A CA 0.550 52.555 52.037 -0.053 0.000 0.843 24 A CB 0.079 19.059 19.000 -0.034 0.000 0.873 24 A HN 0.427 nan 8.150 nan 0.000 0.492 25 G N -0.260 108.403 108.800 -0.229 0.000 2.273 25 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.280 25 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.280 25 G C -0.074 174.604 174.900 -0.370 0.000 1.047 25 G CA 0.184 44.865 45.100 -0.698 0.000 0.869 25 G HN 0.476 nan 8.290 nan 0.000 0.502 26 Q N 0.300 119.984 119.800 -0.193 0.000 2.681 26 Q HA 0.229 4.568 4.340 -0.001 0.000 0.222 26 Q C 0.868 176.810 176.000 -0.096 0.000 1.258 26 Q CA -0.229 55.503 55.803 -0.118 0.000 1.014 26 Q CB 0.690 29.387 28.738 -0.069 0.000 1.384 26 Q HN 0.429 nan 8.270 nan 0.000 0.570 27 D N 1.211 121.546 120.400 -0.108 0.000 2.104 27 D HA -0.174 4.465 4.640 -0.001 0.000 0.194 27 D C 0.873 177.146 176.300 -0.045 0.000 0.994 27 D CA 1.396 55.351 54.000 -0.075 0.000 0.830 27 D CB 0.368 41.128 40.800 -0.066 0.000 0.959 27 D HN 0.377 nan 8.370 nan 0.000 0.452 28 D N -0.250 120.126 120.400 -0.040 0.000 2.224 28 D HA -0.099 4.541 4.640 -0.001 0.000 0.205 28 D C 1.931 178.218 176.300 -0.021 0.000 0.965 28 D CA 0.592 54.576 54.000 -0.026 0.000 0.852 28 D CB -0.062 40.725 40.800 -0.022 0.000 0.947 28 D HN 0.157 nan 8.370 nan 0.000 0.494 29 E N 0.540 120.724 120.200 -0.026 0.000 2.072 29 E HA -0.093 4.257 4.350 -0.001 0.000 0.191 29 E C 2.051 178.642 176.600 -0.014 0.000 0.985 29 E CA 0.451 56.840 56.400 -0.019 0.000 0.801 29 E CB -0.156 29.532 29.700 -0.021 0.000 0.750 29 E HN -0.029 nan 8.360 nan 0.000 0.452 30 V N 0.925 120.827 119.914 -0.019 0.000 2.332 30 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 30 V C 2.373 178.462 176.094 -0.009 0.000 1.055 30 V CA 2.298 64.591 62.300 -0.011 0.000 1.038 30 V CB -0.474 31.341 31.823 -0.014 0.000 0.651 30 V HN 0.259 nan 8.190 nan 0.000 0.450 31 R N -0.450 120.043 120.500 -0.012 0.000 2.081 31 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 31 R C 2.254 178.551 176.300 -0.005 0.000 1.131 31 R CA 1.719 57.814 56.100 -0.008 0.000 0.960 31 R CB -0.445 29.850 30.300 -0.008 0.000 0.856 31 R HN 0.442 nan 8.270 nan 0.000 0.436 32 I N 0.837 121.403 120.570 -0.006 0.000 2.226 32 I HA -0.300 3.870 4.170 -0.001 0.000 0.245 32 I C 2.180 178.296 176.117 -0.001 0.000 1.100 32 I CA 1.345 62.643 61.300 -0.004 0.000 1.374 32 I CB -0.224 37.773 38.000 -0.005 0.000 1.057 32 I HN 0.137 nan 8.210 nan 0.000 0.413 33 L N -0.538 120.684 121.223 -0.001 0.000 2.056 33 L HA -0.212 4.128 4.340 -0.001 0.000 0.207 33 L C 2.676 179.548 176.870 0.002 0.000 1.078 33 L CA 0.983 55.824 54.840 0.002 0.000 0.749 33 L CB -0.461 41.599 42.059 0.003 0.000 0.901 33 L HN 0.258 nan 8.230 nan 0.000 0.433 34 M N -0.398 119.203 119.600 0.001 0.000 2.086 34 M HA -0.185 4.295 4.480 -0.001 0.000 0.261 34 M C 2.620 178.921 176.300 0.002 0.000 1.067 34 M CA 2.009 57.310 55.300 0.001 0.000 1.116 34 M CB -1.275 31.324 32.600 -0.001 0.000 1.348 34 M HN 0.314 nan 8.290 nan 0.000 0.407 35 A N 0.427 123.248 122.820 0.002 0.000 1.978 35 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 35 A C 1.860 179.446 177.584 0.003 0.000 1.170 35 A CA 1.562 53.600 52.037 0.002 0.000 0.636 35 A CB -0.698 18.303 19.000 0.001 0.000 0.810 35 A HN 0.567 nan 8.150 nan 0.000 0.448 36 N N -0.948 117.753 118.700 0.003 0.000 2.322 36 N HA 0.150 4.890 4.740 -0.001 0.000 0.194 36 N C 0.922 176.434 175.510 0.004 0.000 1.126 36 N CA 0.878 53.930 53.050 0.003 0.000 0.845 36 N CB 0.462 38.951 38.487 0.003 0.000 0.976 36 N HN 0.623 nan 8.380 nan 0.000 0.475 37 G N 0.742 109.545 108.800 0.004 0.000 2.137 37 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.237 37 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.237 37 G C 0.285 175.189 174.900 0.006 0.000 1.002 37 G CA 0.108 45.211 45.100 0.005 0.000 0.702 37 G HN 0.530 nan 8.290 nan 0.000 0.515 38 A N 0.070 122.894 122.820 0.006 0.000 2.561 38 A HA 0.417 4.737 4.320 -0.001 0.000 0.234 38 A C 0.737 178.327 177.584 0.009 0.000 1.055 38 A CA 0.795 52.837 52.037 0.008 0.000 0.756 38 A CB 0.258 19.263 19.000 0.009 0.000 0.986 38 A HN 0.779 nan 8.150 nan 0.000 0.505 39 D N 2.530 122.936 120.400 0.010 0.000 2.402 39 D HA 0.003 4.642 4.640 -0.001 0.000 0.268 39 D C 1.049 177.357 176.300 0.013 0.000 1.294 39 D CA 0.444 54.450 54.000 0.011 0.000 0.945 39 D CB 0.594 41.401 40.800 0.011 0.000 1.112 39 D HN 0.223 nan 8.370 nan 0.000 0.517 40 V N 4.446 124.367 119.914 0.012 0.000 2.720 40 V HA -0.163 3.956 4.120 -0.001 0.000 0.256 40 V C 0.856 176.961 176.094 0.018 0.000 1.082 40 V CA 1.448 63.755 62.300 0.012 0.000 1.101 40 V CB -0.284 31.543 31.823 0.006 0.000 0.693 40 V HN 0.536 nan 8.190 nan 0.000 0.479 41 N N 0.462 119.173 118.700 0.018 0.000 2.338 41 N HA 0.341 5.081 4.740 -0.001 0.000 0.251 41 N C 0.146 175.668 175.510 0.019 0.000 1.199 41 N CA 0.537 53.600 53.050 0.021 0.000 0.879 41 N CB 0.757 39.255 38.487 0.018 0.000 1.159 41 N HN 0.452 nan 8.380 nan 0.000 0.514 42 A N 0.932 123.765 122.820 0.021 0.000 2.531 42 A HA 0.109 4.429 4.320 -0.001 0.000 0.236 42 A C 0.467 178.065 177.584 0.023 0.000 1.062 42 A CA 0.453 52.502 52.037 0.020 0.000 0.760 42 A CB 0.470 19.484 19.000 0.022 0.000 0.995 42 A HN 0.128 nan 8.150 nan 0.000 0.501 43 K N 1.418 121.829 120.400 0.018 0.000 2.244 43 K HA 0.315 4.635 4.320 -0.001 0.000 0.260 43 K C -0.723 175.894 176.600 0.029 0.000 0.951 43 K CA -0.726 55.571 56.287 0.017 0.000 0.826 43 K CB 1.333 33.834 32.500 0.002 0.000 1.108 43 K HN 0.890 nan 8.250 nan 0.000 0.433 44 D N 0.944 121.376 120.400 0.053 0.000 2.414 44 D HA -0.078 4.561 4.640 -0.001 0.000 0.259 44 D C 0.872 177.215 176.300 0.072 0.000 1.269 44 D CA -0.239 53.814 54.000 0.088 0.000 1.028 44 D CB 0.483 41.378 40.800 0.158 0.000 1.093 44 D HN 0.627 nan 8.370 nan 0.000 0.545 45 E N -1.277 118.960 120.200 0.062 0.000 2.347 45 E HA -0.206 4.143 4.350 -0.001 0.000 0.196 45 E C 0.963 177.466 176.600 -0.163 0.000 1.008 45 E CA 0.745 57.098 56.400 -0.078 0.000 0.852 45 E CB -0.597 29.010 29.700 -0.156 0.000 0.783 45 E HN 0.524 nan 8.360 nan 0.000 0.505 46 Y N 0.771 121.046 120.300 -0.042 0.000 2.529 46 Y HA 0.254 4.804 4.550 -0.001 0.000 0.290 46 Y C 1.715 177.557 175.900 -0.096 0.000 1.177 46 Y CA 0.437 58.498 58.100 -0.064 0.000 1.305 46 Y CB 0.380 38.803 38.460 -0.063 0.000 1.047 46 Y HN 0.233 nan 8.280 nan 0.000 0.522 47 G N 0.486 109.310 108.800 0.040 0.000 2.143 47 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.248 47 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.248 47 G C -0.173 174.687 174.900 -0.067 0.000 0.991 47 G CA 0.108 45.193 45.100 -0.024 0.000 0.689 47 G HN 0.287 nan 8.290 nan 0.000 0.522 48 L N 0.865 122.056 121.223 -0.053 0.000 2.334 48 L HA 0.743 5.082 4.340 -0.001 0.000 0.275 48 L C 1.077 177.933 176.870 -0.023 0.000 1.036 48 L CA -0.488 54.270 54.840 -0.137 0.000 0.807 48 L CB 1.794 43.734 42.059 -0.199 0.000 1.231 48 L HN 0.312 nan 8.230 nan 0.000 0.438 49 T N -2.217 112.342 114.554 0.008 0.000 2.944 49 T HA 0.378 4.728 4.350 -0.001 0.000 0.284 49 T C -2.144 172.617 174.700 0.102 0.000 1.010 49 T CA -1.986 60.149 62.100 0.058 0.000 1.025 49 T CB 1.822 70.726 68.868 0.061 0.000 1.079 49 T HN 0.275 nan 8.240 nan 0.000 0.516 50 P HA -0.069 nan 4.420 nan 0.000 0.216 50 P C 1.683 179.040 177.300 0.095 0.000 1.150 50 P CA 0.327 63.478 63.100 0.085 0.000 0.837 50 P CB -0.042 31.692 31.700 0.057 0.000 0.786 51 L N -1.565 119.708 121.223 0.084 0.000 2.042 51 L HA -0.191 4.149 4.340 -0.001 0.000 0.210 51 L C 2.356 179.284 176.870 0.096 0.000 1.076 51 L CA 1.825 56.707 54.840 0.070 0.000 0.749 51 L CB -1.497 40.594 42.059 0.054 0.000 0.893 51 L HN -0.072 nan 8.230 nan 0.000 0.432 52 Y N -0.567 119.739 120.300 0.011 0.000 2.163 52 Y HA -0.204 4.346 4.550 -0.001 0.000 0.288 52 Y C 2.209 178.097 175.900 -0.019 0.000 1.136 52 Y CA 1.975 60.079 58.100 0.006 0.000 1.147 52 Y CB -0.200 38.268 38.460 0.012 0.000 0.987 52 Y HN 0.187 nan 8.280 nan 0.000 0.509 53 L N -0.513 120.837 121.223 0.210 0.000 2.093 53 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 53 L C 2.733 179.627 176.870 0.041 0.000 1.085 53 L CA 1.091 55.992 54.840 0.100 0.000 0.755 53 L CB -0.876 41.269 42.059 0.143 0.000 0.904 53 L HN 0.303 nan 8.230 nan 0.000 0.435 54 A N -0.551 122.323 122.820 0.089 0.000 1.929 54 A HA -0.155 4.165 4.320 -0.001 0.000 0.216 54 A C 2.369 179.936 177.584 -0.029 0.000 1.176 54 A CA 2.060 54.172 52.037 0.125 0.000 0.628 54 A CB -0.809 18.266 19.000 0.126 0.000 0.816 54 A HN 0.346 nan 8.150 nan 0.000 0.444 55 T N 0.478 114.975 114.554 -0.095 0.000 2.708 55 T HA -0.064 4.286 4.350 -0.001 0.000 0.266 55 T C 2.235 176.801 174.700 -0.222 0.000 1.037 55 T CA 1.627 63.623 62.100 -0.173 0.000 1.146 55 T CB -0.494 68.267 68.868 -0.177 0.000 0.865 55 T HN 0.599 nan 8.240 nan 0.000 0.435 56 A N 1.309 123.944 122.820 -0.310 0.000 1.948 56 A HA -0.210 4.110 4.320 -0.001 0.000 0.220 56 A C 1.983 179.386 177.584 -0.302 0.000 1.177 56 A CA 1.567 53.398 52.037 -0.345 0.000 0.636 56 A CB -0.715 18.015 19.000 -0.449 0.000 0.815 56 A HN 0.568 nan 8.150 nan 0.000 0.449 57 H N -1.447 117.468 119.070 -0.258 0.000 2.539 57 H HA 0.237 4.792 4.556 -0.001 0.000 0.269 57 H C 1.638 176.692 175.328 -0.456 0.000 0.980 57 H CA 0.497 56.295 56.048 -0.416 0.000 1.152 57 H CB -0.105 29.196 29.762 -0.769 0.000 1.407 57 H HN 0.638 nan 8.280 nan 0.000 0.564 58 G N 1.566 110.243 108.800 -0.205 0.000 2.176 58 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.252 58 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.252 58 G C -0.305 174.524 174.900 -0.117 0.000 1.024 58 G CA -0.065 44.943 45.100 -0.154 0.000 0.755 58 G HN 0.458 nan 8.290 nan 0.000 0.507 59 H N -0.064 118.989 119.070 -0.029 0.000 3.092 59 H HA 0.291 4.846 4.556 -0.001 0.000 0.263 59 H C 1.608 176.899 175.328 -0.062 0.000 1.611 59 H CA -0.058 55.979 56.048 -0.017 0.000 1.457 59 H CB 0.612 30.380 29.762 0.011 0.000 1.731 59 H HN 0.300 nan 8.280 nan 0.000 0.532 60 L N 2.409 123.656 121.223 0.041 0.000 2.012 60 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 60 L C 1.904 178.786 176.870 0.020 0.000 1.073 60 L CA 1.807 56.637 54.840 -0.017 0.000 0.748 60 L CB -0.150 41.938 42.059 0.049 0.000 0.891 60 L HN 0.450 nan 8.230 nan 0.000 0.431 61 E N -0.318 119.906 120.200 0.039 0.000 2.085 61 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 61 E C 2.284 178.888 176.600 0.007 0.000 0.994 61 E CA 1.822 58.234 56.400 0.020 0.000 0.801 61 E CB -0.258 29.449 29.700 0.012 0.000 0.743 61 E HN 0.603 nan 8.360 nan 0.000 0.453 62 I N 0.694 121.272 120.570 0.015 0.000 2.226 62 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 62 I C 2.437 178.557 176.117 0.005 0.000 1.100 62 I CA 0.669 61.976 61.300 0.011 0.000 1.374 62 I CB -0.241 37.778 38.000 0.032 0.000 1.057 62 I HN -0.030 nan 8.210 nan 0.000 0.413 63 V N 0.916 120.834 119.914 0.006 0.000 2.282 63 V HA -0.322 3.798 4.120 -0.001 0.000 0.249 63 V C 2.387 178.445 176.094 -0.060 0.000 1.057 63 V CA 2.092 64.375 62.300 -0.029 0.000 1.032 63 V CB -0.686 31.107 31.823 -0.051 0.000 0.645 63 V HN 0.452 nan 8.190 nan 0.000 0.447 64 E N -0.323 119.851 120.200 -0.042 0.000 2.058 64 E HA -0.200 4.150 4.350 -0.001 0.000 0.194 64 E C 2.244 178.797 176.600 -0.078 0.000 0.997 64 E CA 1.682 58.051 56.400 -0.052 0.000 0.801 64 E CB -0.294 29.409 29.700 0.005 0.000 0.746 64 E HN 0.448 nan 8.360 nan 0.000 0.450 65 V N 1.499 121.388 119.914 -0.042 0.000 2.343 65 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 65 V C 2.330 178.392 176.094 -0.054 0.000 1.051 65 V CA 1.512 63.790 62.300 -0.036 0.000 1.036 65 V CB -0.470 31.343 31.823 -0.018 0.000 0.654 65 V HN 0.254 nan 8.190 nan 0.000 0.451 66 L N -0.814 120.377 121.223 -0.054 0.000 2.012 66 L HA -0.215 4.125 4.340 -0.001 0.000 0.210 66 L C 2.445 179.254 176.870 -0.102 0.000 1.073 66 L CA 1.625 56.433 54.840 -0.053 0.000 0.748 66 L CB -0.634 41.408 42.059 -0.028 0.000 0.891 66 L HN 0.283 nan 8.230 nan 0.000 0.431 67 L N -0.289 120.818 121.223 -0.193 0.000 2.042 67 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 67 L C 2.544 179.203 176.870 -0.353 0.000 1.076 67 L CA 1.491 56.111 54.840 -0.368 0.000 0.749 67 L CB -0.488 41.136 42.059 -0.726 0.000 0.893 67 L HN 0.232 nan 8.230 nan 0.000 0.432 68 K N -0.255 119.988 120.400 -0.262 0.000 2.365 68 K HA -0.041 4.279 4.320 -0.001 0.000 0.199 68 K C 0.836 177.430 176.600 -0.011 0.000 1.045 68 K CA 0.585 56.840 56.287 -0.052 0.000 0.962 68 K CB -0.057 32.449 32.500 0.010 0.000 0.759 68 K HN 0.382 nan 8.250 nan 0.000 0.469 69 N N 0.064 118.743 118.700 -0.036 0.000 2.273 69 N HA 0.048 4.788 4.740 -0.001 0.000 0.231 69 N C 0.271 175.777 175.510 -0.007 0.000 1.134 69 N CA 0.453 53.496 53.050 -0.011 0.000 0.856 69 N CB 1.575 40.056 38.487 -0.010 0.000 1.068 69 N HN 0.300 nan 8.380 nan 0.000 0.510 70 G N 0.598 109.393 108.800 -0.010 0.000 2.144 70 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.218 70 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.218 70 G C 0.301 175.203 174.900 0.002 0.000 0.988 70 G CA -0.045 45.059 45.100 0.006 0.000 0.659 70 G HN 0.526 nan 8.290 nan 0.000 0.522 71 A N 0.131 122.941 122.820 -0.017 0.000 2.531 71 A HA 0.427 4.746 4.320 -0.001 0.000 0.236 71 A C 0.528 178.118 177.584 0.011 0.000 1.062 71 A CA 0.905 52.939 52.037 -0.005 0.000 0.760 71 A CB 0.285 19.274 19.000 -0.019 0.000 0.995 71 A HN 0.590 nan 8.150 nan 0.000 0.501 72 D N 2.191 122.606 120.400 0.025 0.000 2.352 72 D HA 0.207 4.847 4.640 -0.001 0.000 0.245 72 D C 1.291 177.619 176.300 0.047 0.000 1.224 72 D CA 0.231 54.252 54.000 0.035 0.000 0.879 72 D CB 0.695 41.516 40.800 0.034 0.000 1.057 72 D HN 0.397 nan 8.370 nan 0.000 0.491 73 V N 1.983 121.927 119.914 0.050 0.000 3.078 73 V HA -0.050 4.070 4.120 -0.001 0.000 0.265 73 V C 1.073 177.211 176.094 0.073 0.000 1.122 73 V CA 0.927 63.263 62.300 0.060 0.000 1.141 73 V CB -0.433 31.427 31.823 0.061 0.000 0.735 73 V HN 0.376 nan 8.190 nan 0.000 0.498 74 N N 1.273 120.012 118.700 0.065 0.000 2.280 74 N HA 0.331 5.071 4.740 -0.001 0.000 0.192 74 N C 0.891 176.443 175.510 0.070 0.000 1.109 74 N CA 0.759 53.850 53.050 0.069 0.000 0.855 74 N CB 0.396 38.914 38.487 0.051 0.000 0.974 74 N HN 0.648 nan 8.380 nan 0.000 0.482 75 A N 1.220 124.082 122.820 0.070 0.000 2.531 75 A HA 0.309 4.629 4.320 -0.001 0.000 0.236 75 A C 0.641 178.272 177.584 0.079 0.000 1.062 75 A CA -0.124 51.948 52.037 0.059 0.000 0.760 75 A CB 0.150 19.184 19.000 0.058 0.000 0.995 75 A HN 0.071 nan 8.150 nan 0.000 0.501 76 V N 0.580 120.514 119.914 0.033 0.000 2.960 76 V HA 0.738 4.857 4.120 -0.001 0.000 0.315 76 V C -0.224 175.828 176.094 -0.070 0.000 1.087 76 V CA -0.649 61.671 62.300 0.033 0.000 0.982 76 V CB 1.789 33.627 31.823 0.024 0.000 1.039 76 V HN 0.973 nan 8.190 nan 0.000 0.437 77 D N 2.776 123.119 120.400 -0.095 0.000 2.469 77 D HA 0.491 5.130 4.640 -0.001 0.000 0.278 77 D C 1.219 177.445 176.300 -0.124 0.000 1.231 77 D CA 0.052 53.918 54.000 -0.223 0.000 1.075 77 D CB 0.812 41.411 40.800 -0.334 0.000 1.121 77 D HN 0.791 nan 8.370 nan 0.000 0.571 78 A N -0.683 122.059 122.820 -0.130 0.000 2.121 78 A HA 0.013 4.332 4.320 -0.001 0.000 0.218 78 A C 2.059 179.581 177.584 -0.105 0.000 1.154 78 A CA 1.297 53.274 52.037 -0.100 0.000 0.679 78 A CB -1.080 17.870 19.000 -0.083 0.000 0.795 78 A HN 0.599 nan 8.150 nan 0.000 0.458 79 I N -5.538 114.957 120.570 -0.125 0.000 3.941 79 I HA 0.527 4.696 4.170 -0.001 0.000 0.335 79 I C 1.050 177.118 176.117 -0.082 0.000 1.402 79 I CA 0.425 61.647 61.300 -0.130 0.000 1.112 79 I CB 0.041 37.922 38.000 -0.198 0.000 1.043 79 I HN 0.245 nan 8.210 nan 0.000 0.395 80 G N 1.166 109.938 108.800 -0.047 0.000 2.143 80 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.249 80 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.249 80 G C -0.136 174.769 174.900 0.008 0.000 0.981 80 G CA -0.347 44.739 45.100 -0.023 0.000 0.665 80 G HN 0.302 nan 8.290 nan 0.000 0.528 81 F N 2.859 122.695 119.950 -0.190 0.000 2.506 81 F HA 0.452 4.979 4.527 -0.000 0.000 0.371 81 F C 1.682 177.527 175.800 0.076 0.000 1.078 81 F CA -0.208 57.687 58.000 -0.175 0.000 1.195 81 F CB 0.556 39.581 39.000 0.041 0.000 1.099 81 F HN 0.259 nan 8.300 nan 0.000 0.548 82 T N 2.418 117.147 114.554 0.291 0.000 2.816 82 T HA 0.257 4.606 4.350 -0.001 0.000 0.282 82 T C -1.820 173.033 174.700 0.254 0.000 0.993 82 T CA -1.700 60.583 62.100 0.304 0.000 0.994 82 T CB 1.277 70.313 68.868 0.281 0.000 1.025 82 T HN 0.258 nan 8.240 nan 0.000 0.529 83 P HA -0.057 nan 4.420 nan 0.000 0.217 83 P C 1.610 178.912 177.300 0.002 0.000 1.148 83 P CA 0.365 63.499 63.100 0.057 0.000 0.828 83 P CB -0.060 31.671 31.700 0.052 0.000 0.783 84 L N -1.332 119.896 121.223 0.008 0.000 2.046 84 L HA -0.187 4.153 4.340 -0.001 0.000 0.208 84 L C 2.153 178.930 176.870 -0.156 0.000 1.077 84 L CA 2.038 56.837 54.840 -0.069 0.000 0.747 84 L CB -1.203 40.802 42.059 -0.090 0.000 0.896 84 L HN 0.029 nan 8.230 nan 0.000 0.432 85 H N -1.766 117.168 119.070 -0.226 0.000 2.352 85 H HA -0.184 4.372 4.556 -0.000 0.000 0.299 85 H C 1.937 176.978 175.328 -0.478 0.000 1.097 85 H CA 1.968 57.690 56.048 -0.544 0.000 1.311 85 H CB -0.229 28.869 29.762 -1.108 0.000 1.377 85 H HN 0.230 nan 8.280 nan 0.000 0.504 86 L N 0.467 121.624 121.223 -0.110 0.000 2.046 86 L HA -0.101 4.239 4.340 -0.001 0.000 0.208 86 L C 2.372 179.272 176.870 0.049 0.000 1.077 86 L CA 1.763 56.613 54.840 0.016 0.000 0.747 86 L CB -0.963 41.002 42.059 -0.157 0.000 0.896 86 L HN 0.294 nan 8.230 nan 0.000 0.432 87 A N -0.922 121.890 122.820 -0.013 0.000 1.933 87 A HA -0.093 4.227 4.320 -0.001 0.000 0.218 87 A C 2.415 180.021 177.584 0.037 0.000 1.175 87 A CA 1.642 53.690 52.037 0.017 0.000 0.628 87 A CB -0.967 18.031 19.000 -0.003 0.000 0.814 87 A HN 0.514 nan 8.150 nan 0.000 0.444 88 A N -1.354 121.464 122.820 -0.003 0.000 1.930 88 A HA 0.031 4.350 4.320 -0.001 0.000 0.217 88 A C 2.009 179.612 177.584 0.031 0.000 1.175 88 A CA 1.429 53.454 52.037 -0.019 0.000 0.627 88 A CB -0.617 18.331 19.000 -0.086 0.000 0.815 88 A HN 0.641 nan 8.150 nan 0.000 0.443 89 F N 1.410 121.338 119.950 -0.038 0.000 2.084 89 F HA -0.115 4.411 4.527 -0.001 0.000 0.296 89 F C 1.996 177.812 175.800 0.026 0.000 1.111 89 F CA 1.913 59.936 58.000 0.039 0.000 1.224 89 F CB -0.209 38.895 39.000 0.175 0.000 0.991 89 F HN 0.296 nan 8.300 nan 0.000 0.471 90 I N -1.728 118.928 120.570 0.142 0.000 2.928 90 I HA 0.261 4.431 4.170 -0.001 0.000 0.266 90 I C 1.444 177.542 176.117 -0.032 0.000 1.234 90 I CA 0.918 62.233 61.300 0.024 0.000 1.483 90 I CB -0.939 37.133 38.000 0.121 0.000 1.097 90 I HN 0.323 nan 8.210 nan 0.000 0.455 91 G N 1.671 110.462 108.800 -0.015 0.000 2.204 91 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.244 91 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.244 91 G C -0.029 174.869 174.900 -0.003 0.000 1.062 91 G CA 0.163 45.241 45.100 -0.037 0.000 0.798 91 G HN 0.704 nan 8.290 nan 0.000 0.496 92 H N 0.367 119.419 119.070 -0.030 0.000 2.741 92 H HA 0.411 4.966 4.556 -0.001 0.000 0.282 92 H C 1.358 176.677 175.328 -0.014 0.000 1.122 92 H CA -0.283 55.754 56.048 -0.019 0.000 1.293 92 H CB 1.064 30.817 29.762 -0.015 0.000 1.415 92 H HN 0.197 nan 8.280 nan 0.000 0.472 93 L N 4.560 125.793 121.223 0.016 0.000 1.994 93 L HA -0.118 4.222 4.340 -0.001 0.000 0.208 93 L C 2.026 178.975 176.870 0.133 0.000 1.071 93 L CA 1.811 56.679 54.840 0.046 0.000 0.745 93 L CB -0.295 41.752 42.059 -0.020 0.000 0.892 93 L HN 0.633 nan 8.230 nan 0.000 0.431 94 E N -0.561 119.754 120.200 0.192 0.000 2.110 94 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 94 E C 2.284 178.999 176.600 0.190 0.000 0.988 94 E CA 1.636 58.154 56.400 0.197 0.000 0.804 94 E CB -0.201 29.633 29.700 0.222 0.000 0.745 94 E HN 0.558 nan 8.360 nan 0.000 0.458 95 I N 0.935 121.656 120.570 0.252 0.000 2.252 95 I HA -0.259 3.910 4.170 -0.001 0.000 0.245 95 I C 2.537 178.674 176.117 0.034 0.000 1.102 95 I CA 0.844 62.138 61.300 -0.010 0.000 1.385 95 I CB -0.259 37.559 38.000 -0.303 0.000 1.064 95 I HN 0.077 nan 8.210 nan 0.000 0.414 96 A N 0.541 123.403 122.820 0.071 0.000 1.883 96 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 96 A C 2.185 179.795 177.584 0.044 0.000 1.186 96 A CA 1.938 54.000 52.037 0.041 0.000 0.624 96 A CB -0.665 18.357 19.000 0.037 0.000 0.822 96 A HN 0.454 nan 8.150 nan 0.000 0.444 97 E N -0.894 119.341 120.200 0.057 0.000 2.058 97 E HA -0.150 4.199 4.350 -0.001 0.000 0.194 97 E C 1.957 178.593 176.600 0.061 0.000 0.997 97 E CA 1.295 57.724 56.400 0.050 0.000 0.801 97 E CB -0.324 29.405 29.700 0.049 0.000 0.746 97 E HN 0.386 nan 8.360 nan 0.000 0.450 98 V N 0.987 120.950 119.914 0.081 0.000 2.548 98 V HA -0.182 3.938 4.120 -0.001 0.000 0.249 98 V C 2.009 178.208 176.094 0.174 0.000 1.055 98 V CA 1.212 63.592 62.300 0.134 0.000 1.065 98 V CB -0.155 31.742 31.823 0.124 0.000 0.681 98 V HN 0.238 nan 8.190 nan 0.000 0.462 99 L N -0.732 120.547 121.223 0.095 0.000 2.017 99 L HA -0.192 4.148 4.340 -0.001 0.000 0.208 99 L C 2.430 179.351 176.870 0.086 0.000 1.073 99 L CA 1.792 56.683 54.840 0.084 0.000 0.745 99 L CB -0.482 41.599 42.059 0.036 0.000 0.894 99 L HN 0.311 nan 8.230 nan 0.000 0.432 100 L N -0.181 121.074 121.223 0.053 0.000 2.083 100 L HA -0.254 4.086 4.340 -0.001 0.000 0.209 100 L C 2.674 179.555 176.870 0.019 0.000 1.083 100 L CA 1.362 56.219 54.840 0.030 0.000 0.752 100 L CB -0.526 41.543 42.059 0.016 0.000 0.899 100 L HN 0.285 nan 8.230 nan 0.000 0.433 101 K N -0.641 119.769 120.400 0.016 0.000 2.209 101 K HA -0.166 4.153 4.320 -0.001 0.000 0.204 101 K C 1.404 177.891 176.600 -0.189 0.000 1.048 101 K CA 1.147 57.385 56.287 -0.081 0.000 0.940 101 K CB 0.038 32.484 32.500 -0.090 0.000 0.729 101 K HN 0.454 nan 8.250 nan 0.000 0.451 102 H N -1.209 117.866 119.070 0.008 0.000 2.507 102 H HA 0.144 4.700 4.556 0.000 0.000 0.294 102 H C 0.552 175.886 175.328 0.010 0.000 1.064 102 H CA 0.632 56.685 56.048 0.009 0.000 1.138 102 H CB 1.015 30.784 29.762 0.011 0.000 1.515 102 H HN 0.552 nan 8.280 nan 0.000 0.547 103 G N 0.825 109.665 108.800 0.065 0.000 2.144 103 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 103 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 103 G C 0.567 175.493 174.900 0.043 0.000 0.988 103 G CA -0.018 45.107 45.100 0.043 0.000 0.659 103 G HN 0.624 nan 8.290 nan 0.000 0.522 104 A N 0.029 122.878 122.820 0.048 0.000 2.531 104 A HA 0.445 4.764 4.320 -0.001 0.000 0.236 104 A C 0.385 177.979 177.584 0.017 0.000 1.062 104 A CA 0.940 52.998 52.037 0.035 0.000 0.760 104 A CB 0.341 19.357 19.000 0.028 0.000 0.995 104 A HN 0.496 nan 8.150 nan 0.000 0.501 105 D N 1.861 122.271 120.400 0.016 0.000 2.359 105 D HA 0.281 4.920 4.640 -0.001 0.000 0.230 105 D C 1.262 177.554 176.300 -0.014 0.000 1.118 105 D CA 0.038 54.043 54.000 0.009 0.000 0.844 105 D CB 1.191 42.006 40.800 0.025 0.000 1.059 105 D HN 0.360 nan 8.370 nan 0.000 0.493 106 V N 2.279 122.181 119.914 -0.021 0.000 2.759 106 V HA -0.090 4.030 4.120 -0.001 0.000 0.256 106 V C 1.198 177.275 176.094 -0.028 0.000 1.080 106 V CA 1.056 63.334 62.300 -0.036 0.000 1.101 106 V CB -0.442 31.364 31.823 -0.029 0.000 0.698 106 V HN 0.404 nan 8.190 nan 0.000 0.477 107 N N 1.389 120.085 118.700 -0.007 0.000 2.412 107 N HA 0.267 5.007 4.740 -0.001 0.000 0.184 107 N C 0.948 176.486 175.510 0.047 0.000 1.101 107 N CA 0.838 53.896 53.050 0.013 0.000 0.881 107 N CB 0.079 38.572 38.487 0.010 0.000 0.969 107 N HN 0.656 nan 8.380 nan 0.000 0.459 108 A N 1.239 124.094 122.820 0.058 0.000 2.548 108 A HA 0.044 4.363 4.320 -0.001 0.000 0.247 108 A C 0.283 178.004 177.584 0.229 0.000 1.067 108 A CA 0.268 52.384 52.037 0.132 0.000 0.757 108 A CB 0.100 19.199 19.000 0.166 0.000 0.996 108 A HN 0.222 nan 8.150 nan 0.000 0.504 109 Q N 1.329 121.244 119.800 0.192 0.000 2.282 109 Q HA 0.354 4.694 4.340 -0.001 0.000 0.260 109 Q C -0.394 175.678 176.000 0.120 0.000 0.964 109 Q CA -0.915 55.009 55.803 0.203 0.000 0.880 109 Q CB 1.692 30.505 28.738 0.126 0.000 1.286 109 Q HN 0.904 nan 8.270 nan 0.000 0.445 110 D N 1.097 121.549 120.400 0.087 0.000 2.356 110 D HA -0.063 4.577 4.640 -0.001 0.000 0.258 110 D C 0.745 177.034 176.300 -0.019 0.000 1.279 110 D CA -0.241 53.750 54.000 -0.015 0.000 1.016 110 D CB 0.566 41.423 40.800 0.094 0.000 1.107 110 D HN 0.453 nan 8.370 nan 0.000 0.544 111 K N -1.169 119.158 120.400 -0.121 0.000 2.211 111 K HA -0.136 4.183 4.320 -0.001 0.000 0.204 111 K C 0.771 177.036 176.600 -0.558 0.000 1.047 111 K CA 1.039 57.092 56.287 -0.391 0.000 0.935 111 K CB -0.250 31.889 32.500 -0.601 0.000 0.728 111 K HN 0.425 nan 8.250 nan 0.000 0.452 112 F N -0.405 119.572 119.950 0.044 0.000 2.684 112 F HA 0.302 4.828 4.527 -0.001 0.000 0.298 112 F C 1.120 176.962 175.800 0.069 0.000 1.120 112 F CA 0.163 58.193 58.000 0.050 0.000 1.332 112 F CB 1.111 40.139 39.000 0.048 0.000 0.986 112 F HN 0.176 nan 8.300 nan 0.000 0.524 113 G N 0.101 108.998 108.800 0.162 0.000 2.159 113 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.256 113 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.256 113 G C 0.233 175.240 174.900 0.178 0.000 0.977 113 G CA -0.381 44.805 45.100 0.143 0.000 0.652 113 G HN 0.091 nan 8.290 nan 0.000 0.531 114 K N 1.840 122.380 120.400 0.233 0.000 2.234 114 K HA 0.540 4.859 4.320 -0.001 0.000 0.282 114 K C 0.981 177.772 176.600 0.318 0.000 1.039 114 K CA 0.294 56.735 56.287 0.255 0.000 0.928 114 K CB 1.214 33.884 32.500 0.284 0.000 1.039 114 K HN 0.519 nan 8.250 nan 0.000 0.470 115 T N -1.846 112.848 114.554 0.235 0.000 2.847 115 T HA 0.367 4.717 4.350 -0.001 0.000 0.279 115 T C 1.495 176.169 174.700 -0.043 0.000 0.984 115 T CA -0.265 61.918 62.100 0.138 0.000 0.988 115 T CB 1.255 70.188 68.868 0.108 0.000 1.040 115 T HN 0.420 nan 8.240 nan 0.000 0.528 116 A N 0.707 123.273 122.820 -0.423 0.000 1.917 116 A HA -0.017 4.302 4.320 -0.001 0.000 0.219 116 A C 1.911 179.440 177.584 -0.092 0.000 1.182 116 A CA 1.810 53.614 52.037 -0.389 0.000 0.633 116 A CB -1.347 17.401 19.000 -0.420 0.000 0.819 116 A HN 0.919 nan 8.150 nan 0.000 0.448 117 F N 1.458 121.336 119.950 -0.119 0.000 2.065 117 F HA -0.254 4.272 4.527 -0.000 0.000 0.298 117 F C 1.859 177.647 175.800 -0.019 0.000 1.112 117 F CA 2.325 60.291 58.000 -0.056 0.000 1.212 117 F CB -0.303 38.674 39.000 -0.039 0.000 0.975 117 F HN 0.258 nan 8.300 nan 0.000 0.476 118 D N 0.897 121.315 120.400 0.031 0.000 2.116 118 D HA -0.211 4.429 4.640 -0.001 0.000 0.193 118 D C 2.472 178.723 176.300 -0.081 0.000 0.998 118 D CA 1.726 55.700 54.000 -0.044 0.000 0.836 118 D CB -0.401 40.480 40.800 0.134 0.000 0.951 118 D HN 0.271 nan 8.370 nan 0.000 0.449 119 I N 1.456 122.023 120.570 -0.004 0.000 2.163 119 I HA -0.250 3.920 4.170 -0.001 0.000 0.243 119 I C 2.657 178.753 176.117 -0.035 0.000 1.085 119 I CA 1.189 62.521 61.300 0.052 0.000 1.347 119 I CB -1.545 36.494 38.000 0.064 0.000 1.044 119 I HN 0.020 nan 8.210 nan 0.000 0.408 120 S N 1.347 116.967 115.700 -0.133 0.000 2.368 120 S HA -0.135 4.335 4.470 -0.001 0.000 0.225 120 S C 2.068 176.539 174.600 -0.214 0.000 1.030 120 S CA 0.850 58.952 58.200 -0.164 0.000 0.999 120 S CB -0.631 62.471 63.200 -0.164 0.000 0.844 120 S HN 0.260 nan 8.310 nan 0.000 0.459 121 I N 2.863 123.226 120.570 -0.344 0.000 2.163 121 I HA -0.083 4.087 4.170 -0.001 0.000 0.243 121 I C 2.851 178.871 176.117 -0.161 0.000 1.085 121 I CA 1.636 62.752 61.300 -0.308 0.000 1.347 121 I CB -2.155 35.573 38.000 -0.454 0.000 1.044 121 I HN 0.525 nan 8.210 nan 0.000 0.408 122 G N 0.764 109.498 108.800 -0.110 0.000 2.484 122 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.218 122 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.218 122 G C 1.222 176.097 174.900 -0.042 0.000 1.130 122 G CA 0.209 45.285 45.100 -0.040 0.000 0.784 122 G HN 0.400 nan 8.290 nan 0.000 0.543 123 N N 0.453 119.106 118.700 -0.078 0.000 2.273 123 N HA 0.140 4.880 4.740 -0.001 0.000 0.231 123 N C 1.324 176.743 175.510 -0.151 0.000 1.134 123 N CA 0.566 53.532 53.050 -0.140 0.000 0.856 123 N CB 0.793 39.128 38.487 -0.252 0.000 1.068 123 N HN 0.297 nan 8.380 nan 0.000 0.510 124 G N 1.659 110.389 108.800 -0.116 0.000 2.198 124 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.260 124 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.260 124 G C -0.125 174.712 174.900 -0.105 0.000 1.025 124 G CA -0.007 45.032 45.100 -0.101 0.000 0.769 124 G HN 0.467 nan 8.290 nan 0.000 0.507 125 N N 0.589 119.219 118.700 -0.118 0.000 3.025 125 N HA 0.261 5.001 4.740 -0.001 0.000 0.315 125 N C 1.326 176.779 175.510 -0.094 0.000 1.511 125 N CA -0.456 52.532 53.050 -0.105 0.000 1.097 125 N CB 0.436 38.858 38.487 -0.109 0.000 1.395 125 N HN 0.256 nan 8.380 nan 0.000 0.511 126 E N 0.935 121.087 120.200 -0.080 0.000 2.171 126 E HA -0.246 4.103 4.350 -0.001 0.000 0.197 126 E C 1.302 177.882 176.600 -0.033 0.000 0.997 126 E CA 1.177 57.540 56.400 -0.061 0.000 0.810 126 E CB -0.101 29.573 29.700 -0.043 0.000 0.738 126 E HN 0.674 nan 8.360 nan 0.000 0.467 127 D N 0.978 121.357 120.400 -0.033 0.000 2.144 127 D HA -0.161 4.479 4.640 -0.001 0.000 0.199 127 D C 1.981 178.276 176.300 -0.010 0.000 0.984 127 D CA 0.624 54.612 54.000 -0.020 0.000 0.834 127 D CB -0.470 40.312 40.800 -0.029 0.000 0.955 127 D HN 0.153 nan 8.370 nan 0.000 0.465 128 L N 0.667 121.877 121.223 -0.022 0.000 2.072 128 L HA 0.031 4.371 4.340 -0.001 0.000 0.205 128 L C 2.792 179.674 176.870 0.020 0.000 1.079 128 L CA 1.219 56.054 54.840 -0.008 0.000 0.752 128 L CB -1.177 40.865 42.059 -0.028 0.000 0.906 128 L HN 0.099 nan 8.230 nan 0.000 0.436 129 A N 0.095 122.912 122.820 -0.004 0.000 1.948 129 A HA -0.246 4.073 4.320 -0.001 0.000 0.220 129 A C 2.109 179.825 177.584 0.220 0.000 1.177 129 A CA 1.770 53.845 52.037 0.062 0.000 0.636 129 A CB -0.495 18.446 19.000 -0.099 0.000 0.815 129 A HN 0.494 nan 8.150 nan 0.000 0.449 130 E N -0.601 119.668 120.200 0.114 0.000 2.153 130 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 130 E C 1.741 178.384 176.600 0.072 0.000 0.988 130 E CA 1.433 57.889 56.400 0.093 0.000 0.811 130 E CB -0.304 29.425 29.700 0.049 0.000 0.746 130 E HN 0.962 nan 8.360 nan 0.000 0.466 131 I N -2.484 118.125 120.570 0.064 0.000 3.956 131 I HA 0.095 4.265 4.170 -0.001 0.000 0.333 131 I C 1.288 177.434 176.117 0.048 0.000 1.302 131 I CA 0.206 61.532 61.300 0.042 0.000 1.122 131 I CB 0.305 38.321 38.000 0.028 0.000 1.013 131 I HN -0.086 nan 8.210 nan 0.000 0.405 132 L N 0.678 121.961 121.223 0.099 0.000 2.693 132 L HA 0.254 4.593 4.340 -0.001 0.000 0.235 132 L C 1.828 178.741 176.870 0.071 0.000 1.127 132 L CA 0.205 55.109 54.840 0.106 0.000 0.914 132 L CB 0.103 42.255 42.059 0.155 0.000 1.193 132 L HN 0.436 nan 8.230 nan 0.000 0.502 133 Q N -1.059 118.736 119.800 -0.009 0.000 2.612 133 Q HA 0.124 4.464 4.340 -0.001 0.000 0.193 133 Q C 1.686 177.611 176.000 -0.125 0.000 0.828 133 Q CA -0.475 55.209 55.803 -0.198 0.000 0.851 133 Q CB -0.091 28.376 28.738 -0.453 0.000 1.178 133 Q HN -0.010 nan 8.270 nan 0.000 0.634 134 K N 0.694 121.041 120.400 -0.088 0.000 1.991 134 K HA -0.005 4.315 4.320 -0.001 0.000 0.212 134 K C 1.108 177.685 176.600 -0.039 0.000 1.049 134 K CA 0.972 57.224 56.287 -0.059 0.000 0.932 134 K CB -0.262 32.214 32.500 -0.040 0.000 0.717 134 K HN 0.131 nan 8.250 nan 0.000 0.441 135 L N 0.000 121.209 121.223 -0.023 0.000 2.949 135 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 135 L CA 0.000 54.831 54.840 -0.015 0.000 0.813 135 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 135 L HN 0.000 nan 8.230 nan 0.000 0.502