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 3me4_1_B DATA FIRST_RESID 36 DATA SEQUENCE TQERHYEHLG RCcSRcEPGK YLSSKcTPTS DSVcLPcGPD EYLDTWNEED DATA SEQUENCE KcLLHKVcDA GKALVAVDPG NHTAPRRcAc TAGYHWNSDC ECcRRNTEcA DATA SEQUENCE PGFGAQHPLQ LNKDTVcTPc LLGFFSDVFS STDKcKPWTN CXXXXXXXXX DATA SEQUENCE QGTTESDVV 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 36 T HA 0.000 nan 4.350 nan 0.000 0.228 36 T C 0.000 174.757 174.700 0.095 0.000 1.109 36 T CA 0.000 62.156 62.100 0.093 0.000 1.349 36 T CB 0.000 68.922 68.868 0.090 0.000 0.612 37 Q N 0.795 120.628 119.800 0.054 0.000 2.291 37 Q HA -0.010 4.343 4.340 0.023 0.000 0.205 37 Q C 1.915 177.938 176.000 0.038 0.000 0.970 37 Q CA 1.425 57.264 55.803 0.061 0.000 0.876 37 Q CB 0.110 28.878 28.738 0.050 0.000 0.935 37 Q HN 0.719 nan 8.270 nan 0.000 0.455 38 E N -0.463 119.725 120.200 -0.019 0.000 2.051 38 E HA -0.045 4.319 4.350 0.023 0.000 0.189 38 E C 1.569 178.063 176.600 -0.177 0.000 0.979 38 E CA 0.616 56.971 56.400 -0.074 0.000 0.803 38 E CB 0.188 29.815 29.700 -0.123 0.000 0.761 38 E HN 0.107 nan 8.360 nan 0.000 0.451 39 R N -0.047 120.254 120.500 -0.333 0.000 2.308 39 R HA 0.178 4.531 4.340 0.023 0.000 0.202 39 R C 0.274 176.200 176.300 -0.623 0.000 0.898 39 R CA 0.359 56.084 56.100 -0.625 0.000 1.046 39 R CB 0.515 30.265 30.300 -0.917 0.000 1.026 39 R HN 0.241 nan 8.270 nan 0.000 0.512 40 H N -0.416 118.633 119.070 -0.035 0.000 2.821 40 H HA 0.271 4.842 4.556 0.026 0.000 0.373 40 H C -0.826 174.533 175.328 0.051 0.000 1.165 40 H CA -0.924 55.093 56.048 -0.051 0.000 1.154 40 H CB 1.751 31.455 29.762 -0.097 0.000 1.765 40 H HN -0.083 nan 8.280 nan 0.000 0.549 41 Y N -1.009 119.390 120.300 0.165 0.000 2.524 41 Y HA 0.469 5.032 4.550 0.021 0.000 0.344 41 Y C -0.216 175.750 175.900 0.111 0.000 1.012 41 Y CA -1.312 56.854 58.100 0.110 0.000 1.068 41 Y CB 1.119 39.625 38.460 0.076 0.000 1.249 41 Y HN 0.567 nan 8.280 nan 0.000 0.468 42 E N 1.518 121.895 120.200 0.295 0.000 2.216 42 E HA 0.524 4.887 4.350 0.023 0.000 0.279 42 E C -1.615 175.202 176.600 0.362 0.000 0.997 42 E CA -0.730 55.795 56.400 0.209 0.000 0.817 42 E CB 1.797 31.566 29.700 0.115 0.000 1.096 42 E HN 0.879 nan 8.360 nan 0.000 0.393 43 H N 2.138 121.299 119.070 0.151 0.000 3.112 43 H HA 0.190 4.760 4.556 0.023 0.000 0.347 43 H C -0.595 174.780 175.328 0.078 0.000 1.188 43 H CA -0.698 55.445 56.048 0.158 0.000 1.240 43 H CB 0.889 30.831 29.762 0.300 0.000 1.920 43 H HN 0.682 nan 8.280 nan 0.000 0.535 44 L N 3.687 124.687 121.223 -0.372 0.000 3.742 44 L HA -0.270 4.084 4.340 0.023 0.000 0.431 44 L C 1.197 178.015 176.870 -0.087 0.000 1.220 44 L CA 1.049 55.752 54.840 -0.230 0.000 0.863 44 L CB -1.674 40.275 42.059 -0.183 0.000 1.751 44 L HN 1.150 nan 8.230 nan 0.000 0.922 45 G N -0.128 108.638 108.800 -0.056 0.000 2.168 45 G HA2 -0.327 3.646 3.960 0.023 0.000 0.257 45 G HA3 -0.327 3.646 3.960 0.023 0.000 0.257 45 G C 0.355 175.239 174.900 -0.027 0.000 0.997 45 G CA 0.890 45.971 45.100 -0.031 0.000 0.708 45 G HN 0.797 nan 8.290 nan 0.000 0.520 46 R N -1.930 118.557 120.500 -0.021 0.000 2.837 46 R HA 0.699 5.053 4.340 0.023 0.000 0.271 46 R C -0.648 175.617 176.300 -0.058 0.000 0.993 46 R CA -0.854 55.219 56.100 -0.044 0.000 0.931 46 R CB 0.792 31.064 30.300 -0.047 0.000 1.206 46 R HN 0.148 nan 8.270 nan 0.000 0.474 47 C N 2.055 121.282 119.300 -0.122 0.000 2.322 47 C HA 0.385 4.858 4.460 0.023 0.000 0.343 47 C C 0.360 175.214 174.990 -0.227 0.000 1.190 47 C CA -0.465 58.443 59.018 -0.184 0.000 1.704 47 C CB -1.125 26.434 27.740 -0.302 0.000 2.293 47 C HN 0.597 nan 8.230 nan 0.000 0.523 48 c N 3.101 121.519 118.600 -0.304 0.000 2.364 48 c HA 0.649 5.233 4.570 0.023 0.000 0.356 48 c C 0.844 174.712 174.090 -0.371 0.000 1.201 48 c CA -0.569 55.528 56.329 -0.387 0.000 2.227 48 c CB 0.916 43.074 42.510 -0.586 0.000 2.387 48 c HN 0.914 nan 8.230 nan 0.000 0.546 49 S N 1.963 117.590 115.700 -0.123 0.000 2.523 49 S HA 0.440 4.924 4.470 0.023 0.000 0.275 49 S C -0.203 174.426 174.600 0.047 0.000 1.281 49 S CA -0.517 57.685 58.200 0.004 0.000 1.050 49 S CB 0.367 63.605 63.200 0.063 0.000 0.937 49 S HN 0.694 nan 8.310 nan 0.000 0.492 50 R N 1.023 121.610 120.500 0.145 0.000 2.726 50 R HA 0.350 4.704 4.340 0.023 0.000 0.272 50 R C -0.366 176.137 176.300 0.338 0.000 1.097 50 R CA -0.500 55.803 56.100 0.339 0.000 1.198 50 R CB 0.201 30.709 30.300 0.348 0.000 1.114 50 R HN 0.692 nan 8.270 nan 0.000 0.550 51 c N 1.755 120.487 118.600 0.219 0.000 2.388 51 c HA 0.139 4.723 4.570 0.023 0.000 0.362 51 c C 0.487 174.439 174.090 -0.230 0.000 1.266 51 c CA -0.721 55.626 56.329 0.030 0.000 2.028 51 c CB -0.027 42.464 42.510 -0.033 0.000 2.440 51 c HN 0.770 nan 8.230 nan 0.000 0.547 52 E N 3.376 123.205 120.200 -0.618 0.000 2.418 52 E HA 0.149 4.513 4.350 0.023 0.000 0.261 52 E C -2.540 173.590 176.600 -0.784 0.000 1.070 52 E CA -1.067 54.479 56.400 -1.423 0.000 0.931 52 E CB -0.026 29.003 29.700 -1.118 0.000 0.954 52 E HN 0.351 nan 8.360 nan 0.000 0.439 53 P HA -0.037 nan 4.420 nan 0.000 0.263 53 P C 0.591 177.763 177.300 -0.212 0.000 1.175 53 P CA 1.681 64.570 63.100 -0.351 0.000 0.761 53 P CB 0.444 31.991 31.700 -0.254 0.000 0.794 54 G N 1.412 110.156 108.800 -0.093 0.000 2.195 54 G HA2 -0.224 3.750 3.960 0.023 0.000 0.246 54 G HA3 -0.224 3.750 3.960 0.023 0.000 0.246 54 G C -0.017 174.844 174.900 -0.065 0.000 0.984 54 G CA -0.099 44.987 45.100 -0.023 0.000 0.633 54 G HN 0.558 nan 8.290 nan 0.000 0.525 55 K N -0.307 120.030 120.400 -0.105 0.000 2.426 55 K HA 0.622 4.956 4.320 0.023 0.000 0.251 55 K C -0.528 176.049 176.600 -0.037 0.000 0.941 55 K CA -1.072 55.155 56.287 -0.099 0.000 0.808 55 K CB 1.894 34.294 32.500 -0.167 0.000 1.265 55 K HN 0.366 nan 8.250 nan 0.000 0.432 56 Y N -0.338 119.897 120.300 -0.107 0.000 2.496 56 Y HA 0.586 5.149 4.550 0.022 0.000 0.331 56 Y C -0.596 175.266 175.900 -0.065 0.000 1.140 56 Y CA -1.583 56.461 58.100 -0.093 0.000 1.166 56 Y CB 0.633 39.033 38.460 -0.100 0.000 1.249 56 Y HN 0.348 nan 8.280 nan 0.000 0.479 57 L N 2.958 124.201 121.223 0.034 0.000 2.385 57 L HA 0.266 4.619 4.340 0.023 0.000 0.285 57 L C 1.214 178.076 176.870 -0.013 0.000 1.125 57 L CA 0.701 55.517 54.840 -0.040 0.000 0.890 57 L CB 0.132 42.178 42.059 -0.021 0.000 1.251 57 L HN 0.974 nan 8.230 nan 0.000 0.445 58 S N 2.100 117.678 115.700 -0.203 0.000 2.371 58 S HA 0.111 4.595 4.470 0.023 0.000 0.224 58 S C 0.650 175.240 174.600 -0.015 0.000 1.029 58 S CA 0.799 58.947 58.200 -0.087 0.000 0.978 58 S CB 0.149 63.212 63.200 -0.228 0.000 0.833 58 S HN 0.710 nan 8.310 nan 0.000 0.466 59 S N 0.977 116.655 115.700 -0.036 0.000 2.575 59 S HA 0.421 4.905 4.470 0.023 0.000 0.278 59 S C -1.138 173.465 174.600 0.005 0.000 1.139 59 S CA -0.900 57.293 58.200 -0.011 0.000 0.954 59 S CB 2.023 65.222 63.200 -0.001 0.000 1.054 59 S HN 0.296 nan 8.310 nan 0.000 0.483 60 K N 1.066 121.453 120.400 -0.020 0.000 2.336 60 K HA 0.199 4.533 4.320 0.023 0.000 0.262 60 K C 0.670 177.333 176.600 0.105 0.000 0.992 60 K CA -0.358 55.931 56.287 0.004 0.000 0.927 60 K CB 0.155 32.494 32.500 -0.269 0.000 0.956 60 K HN 0.860 nan 8.250 nan 0.000 0.495 61 c N 0.404 119.131 118.600 0.212 0.000 2.703 61 c HA 0.245 4.829 4.570 0.023 0.000 0.411 61 c C 0.987 175.196 174.090 0.198 0.000 1.290 61 c CA -0.723 55.707 56.329 0.167 0.000 2.054 61 c CB -0.514 42.071 42.510 0.124 0.000 2.732 61 c HN 0.804 nan 8.230 nan 0.000 0.650 62 T N -1.452 113.175 114.554 0.122 0.000 2.905 62 T HA 0.651 5.014 4.350 0.023 0.000 0.283 62 T C -1.726 173.013 174.700 0.066 0.000 1.031 62 T CA -1.268 60.893 62.100 0.102 0.000 1.002 62 T CB 1.379 70.287 68.868 0.067 0.000 1.200 62 T HN 0.494 nan 8.240 nan 0.000 0.560 63 P HA 0.009 nan 4.420 nan 0.000 0.222 63 P C 1.102 178.412 177.300 0.016 0.000 1.147 63 P CA 0.945 64.057 63.100 0.020 0.000 0.790 63 P CB -0.254 31.453 31.700 0.011 0.000 0.780 64 T N -2.662 111.904 114.554 0.021 0.000 3.033 64 T HA 0.080 4.443 4.350 0.023 0.000 0.248 64 T C 1.074 175.784 174.700 0.016 0.000 1.040 64 T CA 0.348 62.457 62.100 0.015 0.000 1.133 64 T CB -0.067 68.810 68.868 0.014 0.000 0.895 64 T HN 0.057 nan 8.240 nan 0.000 0.465 65 S N 0.442 116.156 115.700 0.025 0.000 2.566 65 S HA 0.491 4.975 4.470 0.023 0.000 0.298 65 S C -1.170 173.448 174.600 0.031 0.000 1.083 65 S CA -0.771 57.443 58.200 0.024 0.000 0.978 65 S CB 1.587 64.801 63.200 0.024 0.000 1.073 65 S HN 0.200 nan 8.310 nan 0.000 0.491 66 D N 1.225 121.638 120.400 0.022 0.000 2.393 66 D HA 0.317 4.971 4.640 0.023 0.000 0.246 66 D C -0.032 176.292 176.300 0.041 0.000 1.275 66 D CA 0.105 54.118 54.000 0.021 0.000 0.979 66 D CB 0.714 41.523 40.800 0.015 0.000 1.101 66 D HN 0.480 nan 8.370 nan 0.000 0.505 67 S N -0.570 115.162 115.700 0.054 0.000 2.558 67 S HA 0.130 4.614 4.470 0.023 0.000 0.287 67 S C -0.263 174.361 174.600 0.040 0.000 1.321 67 S CA -0.532 57.725 58.200 0.095 0.000 1.048 67 S CB 0.586 63.883 63.200 0.163 0.000 0.844 67 S HN 0.251 nan 8.310 nan 0.000 0.512 68 V N 3.234 123.156 119.914 0.013 0.000 2.333 68 V HA 0.257 4.391 4.120 0.023 0.000 0.274 68 V C -0.109 175.918 176.094 -0.110 0.000 1.028 68 V CA -0.599 61.675 62.300 -0.043 0.000 0.851 68 V CB 0.327 32.121 31.823 -0.049 0.000 1.000 68 V HN 1.015 nan 8.190 nan 0.000 0.456 69 c N 6.744 125.265 118.600 -0.132 0.000 2.351 69 c HA 0.734 5.317 4.570 0.023 0.000 0.326 69 c C 0.000 173.915 174.090 -0.291 0.000 1.272 69 c CA -0.892 55.304 56.329 -0.220 0.000 1.650 69 c CB 0.478 42.911 42.510 -0.129 0.000 2.257 69 c HN 0.728 nan 8.230 nan 0.000 0.505 70 L N 4.650 125.564 121.223 -0.515 0.000 2.341 70 L HA 0.568 4.922 4.340 0.023 0.000 0.267 70 L C -2.235 174.461 176.870 -0.290 0.000 1.009 70 L CA -1.917 52.666 54.840 -0.429 0.000 0.819 70 L CB 2.081 43.824 42.059 -0.526 0.000 1.323 70 L HN 0.347 nan 8.230 nan 0.000 0.425 71 P HA 0.027 nan 4.420 nan 0.000 0.269 71 P C -0.537 176.751 177.300 -0.020 0.000 1.209 71 P CA -0.436 62.599 63.100 -0.109 0.000 0.776 71 P CB 0.485 32.099 31.700 -0.144 0.000 0.876 72 c N 2.384 120.937 118.600 -0.079 0.000 2.679 72 c HA 0.351 4.935 4.570 0.023 0.000 0.417 72 c C 1.883 175.864 174.090 -0.181 0.000 1.302 72 c CA 0.418 56.707 56.329 -0.066 0.000 1.973 72 c CB -0.285 42.200 42.510 -0.041 0.000 2.715 72 c HN 0.718 nan 8.230 nan 0.000 0.628 73 G N 2.458 111.215 108.800 -0.072 0.000 2.553 73 G HA2 0.452 4.426 3.960 0.023 0.000 0.278 73 G HA3 0.452 4.426 3.960 0.023 0.000 0.278 73 G C -2.737 172.204 174.900 0.067 0.000 1.349 73 G CA -0.566 44.513 45.100 -0.035 0.000 1.037 73 G HN 0.559 nan 8.290 nan 0.000 0.508 74 P HA 0.176 nan 4.420 nan 0.000 0.268 74 P C -0.686 176.693 177.300 0.132 0.000 1.204 74 P CA 0.063 63.260 63.100 0.160 0.000 0.768 74 P CB 0.500 32.253 31.700 0.089 0.000 0.842 75 D N -0.242 120.257 120.400 0.165 0.000 2.837 75 D HA -0.180 4.474 4.640 0.023 0.000 0.230 75 D C -0.242 176.070 176.300 0.020 0.000 1.152 75 D CA 1.299 55.408 54.000 0.183 0.000 0.736 75 D CB -1.077 39.809 40.800 0.144 0.000 1.084 75 D HN 0.570 nan 8.370 nan 0.000 0.429 76 E N -0.829 119.382 120.200 0.019 0.000 2.299 76 E HA 0.648 5.012 4.350 0.023 0.000 0.265 76 E C -0.341 176.277 176.600 0.031 0.000 0.911 76 E CA -1.046 55.307 56.400 -0.079 0.000 0.789 76 E CB 2.315 31.992 29.700 -0.038 0.000 1.246 76 E HN 0.263 nan 8.360 nan 0.000 0.427 77 Y N -0.746 119.409 120.300 -0.241 0.000 2.624 77 Y HA 0.680 5.241 4.550 0.019 0.000 0.334 77 Y C -2.118 173.740 175.900 -0.069 0.000 1.155 77 Y CA -1.177 56.863 58.100 -0.101 0.000 1.046 77 Y CB 1.242 39.642 38.460 -0.100 0.000 1.316 77 Y HN 0.365 nan 8.280 nan 0.000 0.457 78 L N 2.744 123.890 121.223 -0.128 0.000 2.470 78 L HA 0.347 4.701 4.340 0.023 0.000 0.268 78 L C -1.019 175.859 176.870 0.012 0.000 0.964 78 L CA -0.780 53.932 54.840 -0.213 0.000 0.839 78 L CB 2.312 44.272 42.059 -0.165 0.000 1.276 78 L HN 0.892 nan 8.230 nan 0.000 0.403 79 D N -0.519 119.932 120.400 0.085 0.000 2.388 79 D HA 0.097 4.750 4.640 0.023 0.000 0.221 79 D C 0.305 176.634 176.300 0.049 0.000 1.133 79 D CA -0.025 54.051 54.000 0.127 0.000 0.831 79 D CB 0.823 41.759 40.800 0.227 0.000 0.962 79 D HN 0.340 nan 8.370 nan 0.000 0.502 80 T N -1.155 113.394 114.554 -0.008 0.000 2.864 80 T HA 0.434 4.797 4.350 0.023 0.000 0.299 80 T C -1.682 172.988 174.700 -0.051 0.000 1.166 80 T CA -0.796 61.322 62.100 0.030 0.000 1.007 80 T CB 0.662 69.576 68.868 0.075 0.000 1.219 80 T HN 0.023 nan 8.240 nan 0.000 0.506 81 W N 3.852 125.159 121.300 0.011 0.000 2.368 81 W HA 0.423 5.086 4.660 0.004 0.000 0.316 81 W C 0.760 177.287 176.519 0.014 0.000 1.375 81 W CA 0.022 57.370 57.345 0.005 0.000 1.261 81 W CB 0.049 29.501 29.460 -0.013 0.000 1.298 81 W HN 0.836 nan 8.180 nan 0.000 0.539 82 N N 0.070 118.872 118.700 0.170 0.000 2.774 82 N HA 0.479 5.233 4.740 0.023 0.000 0.264 82 N C -0.820 174.743 175.510 0.088 0.000 1.415 82 N CA -1.069 52.039 53.050 0.097 0.000 0.815 82 N CB 1.615 40.114 38.487 0.020 0.000 1.514 82 N HN 0.399 nan 8.380 nan 0.000 0.523 83 E N -0.976 119.232 120.200 0.013 0.000 2.789 83 E HA 0.151 4.515 4.350 0.023 0.000 0.208 83 E C -0.845 175.705 176.600 -0.083 0.000 0.988 83 E CA -0.456 55.890 56.400 -0.089 0.000 1.092 83 E CB 0.436 29.980 29.700 -0.260 0.000 1.066 83 E HN 0.426 nan 8.360 nan 0.000 0.465 84 E N 2.052 122.234 120.200 -0.031 0.000 2.360 84 E HA -0.029 4.335 4.350 0.023 0.000 0.269 84 E C 0.479 177.093 176.600 0.024 0.000 1.022 84 E CA 0.047 56.429 56.400 -0.030 0.000 0.887 84 E CB 0.744 30.415 29.700 -0.048 0.000 0.990 84 E HN 0.261 nan 8.360 nan 0.000 0.426 85 D N 1.809 122.204 120.400 -0.009 0.000 2.340 85 D HA -0.057 4.597 4.640 0.023 0.000 0.220 85 D C 0.205 176.469 176.300 -0.061 0.000 1.039 85 D CA 0.332 54.355 54.000 0.039 0.000 0.866 85 D CB 0.166 40.959 40.800 -0.013 0.000 0.913 85 D HN 0.344 nan 8.370 nan 0.000 0.523 86 K N -1.384 118.907 120.400 -0.182 0.000 2.597 86 K HA 0.394 4.727 4.320 0.023 0.000 0.282 86 K C -1.267 175.142 176.600 -0.319 0.000 0.975 86 K CA -0.793 55.222 56.287 -0.454 0.000 0.867 86 K CB 0.846 33.144 32.500 -0.338 0.000 1.465 86 K HN -0.082 nan 8.250 nan 0.000 0.417 87 c N 1.281 119.656 118.600 -0.375 0.000 2.500 87 c HA 0.395 4.979 4.570 0.023 0.000 0.367 87 c C 0.645 174.565 174.090 -0.283 0.000 1.283 87 c CA -0.739 55.432 56.329 -0.263 0.000 2.456 87 c CB -0.359 42.033 42.510 -0.196 0.000 2.457 87 c HN 0.587 nan 8.230 nan 0.000 0.632 88 L N 2.132 123.117 121.223 -0.396 0.000 2.371 88 L HA 0.329 4.683 4.340 0.023 0.000 0.272 88 L C -0.034 176.689 176.870 -0.244 0.000 1.124 88 L CA -0.339 54.272 54.840 -0.381 0.000 0.816 88 L CB 0.338 42.005 42.059 -0.653 0.000 1.129 88 L HN 0.459 nan 8.230 nan 0.000 0.448 89 L N 3.405 124.566 121.223 -0.104 0.000 2.292 89 L HA 0.294 4.648 4.340 0.023 0.000 0.284 89 L C 0.165 177.084 176.870 0.081 0.000 1.065 89 L CA -0.069 54.748 54.840 -0.038 0.000 0.806 89 L CB 0.369 42.414 42.059 -0.024 0.000 1.175 89 L HN 0.363 nan 8.230 nan 0.000 0.431 90 H N 4.546 123.713 119.070 0.161 0.000 2.928 90 H HA 0.101 4.670 4.556 0.021 0.000 0.338 90 H C -0.074 175.273 175.328 0.032 0.000 1.047 90 H CA 0.105 56.204 56.048 0.085 0.000 1.435 90 H CB 0.473 30.234 29.762 -0.002 0.000 1.428 90 H HN 0.386 nan 8.280 nan 0.000 0.590 91 K N 2.572 123.058 120.400 0.143 0.000 2.448 91 K HA 0.069 4.403 4.320 0.023 0.000 0.278 91 K C -0.004 176.610 176.600 0.024 0.000 1.009 91 K CA -0.288 56.032 56.287 0.056 0.000 0.995 91 K CB 0.977 33.489 32.500 0.019 0.000 0.917 91 K HN 0.265 nan 8.250 nan 0.000 0.481 92 V N 3.167 123.089 119.914 0.013 0.000 2.655 92 V HA -0.069 4.065 4.120 0.023 0.000 0.300 92 V C 0.457 176.531 176.094 -0.033 0.000 1.044 92 V CA -0.342 61.955 62.300 -0.005 0.000 1.095 92 V CB 0.471 32.294 31.823 -0.001 0.000 0.952 92 V HN 0.776 nan 8.190 nan 0.000 0.485 93 c N 4.466 123.036 118.600 -0.050 0.000 2.281 93 c HA 0.192 4.776 4.570 0.023 0.000 0.336 93 c C 0.588 174.651 174.090 -0.044 0.000 1.217 93 c CA -0.822 55.466 56.329 -0.069 0.000 1.730 93 c CB -0.544 41.911 42.510 -0.091 0.000 2.338 93 c HN 0.834 nan 8.230 nan 0.000 0.521 94 D N 2.306 122.688 120.400 -0.030 0.000 2.342 94 D HA 0.201 4.855 4.640 0.023 0.000 0.260 94 D C 1.069 177.360 176.300 -0.016 0.000 1.278 94 D CA 0.123 54.115 54.000 -0.012 0.000 0.910 94 D CB 1.061 41.867 40.800 0.010 0.000 1.079 94 D HN 0.695 nan 8.370 nan 0.000 0.496 95 A N 3.553 126.359 122.820 -0.025 0.000 2.032 95 A HA -0.118 4.216 4.320 0.023 0.000 0.221 95 A C 2.058 179.620 177.584 -0.038 0.000 1.165 95 A CA 1.731 53.747 52.037 -0.035 0.000 0.645 95 A CB -0.541 18.440 19.000 -0.032 0.000 0.807 95 A HN 0.619 nan 8.150 nan 0.000 0.453 96 G N -0.778 108.008 108.800 -0.024 0.000 2.509 96 G HA2 -0.127 3.846 3.960 0.023 0.000 0.218 96 G HA3 -0.127 3.846 3.960 0.023 0.000 0.218 96 G C 1.385 176.272 174.900 -0.022 0.000 1.124 96 G CA 0.884 45.970 45.100 -0.023 0.000 0.776 96 G HN 0.599 nan 8.290 nan 0.000 0.547 97 K N -0.203 120.195 120.400 -0.004 0.000 2.372 97 K HA 0.513 4.847 4.320 0.023 0.000 0.200 97 K C 1.183 177.778 176.600 -0.009 0.000 1.022 97 K CA 0.357 56.658 56.287 0.023 0.000 1.125 97 K CB 0.600 33.166 32.500 0.110 0.000 0.855 97 K HN 0.227 nan 8.250 nan 0.000 0.524 98 A N 0.808 123.583 122.820 -0.076 0.000 2.945 98 A HA -0.188 4.146 4.320 0.023 0.000 0.251 98 A C -0.041 177.495 177.584 -0.081 0.000 1.355 98 A CA 0.515 52.458 52.037 -0.157 0.000 0.905 98 A CB -2.329 16.450 19.000 -0.368 0.000 1.104 98 A HN 0.265 nan 8.150 nan 0.000 0.733 99 L N -0.327 120.878 121.223 -0.031 0.000 2.357 99 L HA 0.737 5.090 4.340 0.023 0.000 0.273 99 L C 0.614 177.453 176.870 -0.052 0.000 1.080 99 L CA -0.433 54.388 54.840 -0.031 0.000 0.803 99 L CB 1.683 43.718 42.059 -0.040 0.000 1.174 99 L HN 0.666 nan 8.230 nan 0.000 0.443 100 V N -0.713 119.165 119.914 -0.060 0.000 3.102 100 V HA 0.878 5.012 4.120 0.023 0.000 0.312 100 V C -0.204 175.840 176.094 -0.084 0.000 1.135 100 V CA -0.981 61.282 62.300 -0.063 0.000 1.022 100 V CB 1.653 33.447 31.823 -0.049 0.000 1.056 100 V HN 0.809 nan 8.190 nan 0.000 0.436 101 A N 1.311 124.080 122.820 -0.085 0.000 2.340 101 A HA 0.730 5.064 4.320 0.023 0.000 0.268 101 A C -0.203 177.314 177.584 -0.112 0.000 1.100 101 A CA -0.428 51.541 52.037 -0.112 0.000 0.803 101 A CB 0.751 19.685 19.000 -0.109 0.000 1.043 101 A HN 1.456 nan 8.150 nan 0.000 0.488 102 V N 3.323 123.153 119.914 -0.141 0.000 2.357 102 V HA 0.189 4.323 4.120 0.023 0.000 0.284 102 V C -0.453 175.548 176.094 -0.154 0.000 1.018 102 V CA -0.773 61.450 62.300 -0.129 0.000 0.841 102 V CB 1.238 32.985 31.823 -0.127 0.000 0.991 102 V HN 0.861 nan 8.190 nan 0.000 0.437 103 D N 7.391 127.716 120.400 -0.125 0.000 2.383 103 D HA 0.201 4.855 4.640 0.023 0.000 0.252 103 D C -0.983 175.233 176.300 -0.140 0.000 1.166 103 D CA -0.997 52.922 54.000 -0.134 0.000 0.879 103 D CB 2.143 42.885 40.800 -0.096 0.000 1.164 103 D HN 0.370 nan 8.370 nan 0.000 0.462 104 P HA 0.031 nan 4.420 nan 0.000 0.220 104 P C 0.789 178.023 177.300 -0.110 0.000 1.152 104 P CA 0.503 63.510 63.100 -0.155 0.000 0.812 104 P CB 0.436 32.020 31.700 -0.192 0.000 0.792 105 G N 1.336 110.068 108.800 -0.113 0.000 2.198 105 G HA2 -0.236 3.738 3.960 0.023 0.000 0.260 105 G HA3 -0.236 3.738 3.960 0.023 0.000 0.260 105 G C -0.090 174.760 174.900 -0.084 0.000 1.025 105 G CA 0.382 45.430 45.100 -0.086 0.000 0.769 105 G HN 0.787 nan 8.290 nan 0.000 0.507 106 N N -3.025 115.594 118.700 -0.136 0.000 3.261 106 N HA 0.407 5.161 4.740 0.023 0.000 0.248 106 N C -0.330 175.047 175.510 -0.221 0.000 1.498 106 N CA -0.871 52.115 53.050 -0.106 0.000 0.884 106 N CB 0.335 38.811 38.487 -0.018 0.000 1.428 106 N HN 0.015 nan 8.380 nan 0.000 0.517 107 H N -1.508 117.604 119.070 0.070 0.000 2.475 107 H HA 0.335 4.904 4.556 0.021 0.000 0.276 107 H C -0.189 175.217 175.328 0.130 0.000 1.126 107 H CA 0.088 56.201 56.048 0.109 0.000 1.023 107 H CB 0.788 30.587 29.762 0.061 0.000 1.669 107 H HN 0.722 nan 8.280 nan 0.000 0.573 108 T N -0.806 113.854 114.554 0.176 0.000 3.016 108 T HA 0.426 4.790 4.350 0.023 0.000 0.271 108 T C 0.259 175.042 174.700 0.139 0.000 0.968 108 T CA 0.029 62.213 62.100 0.140 0.000 0.891 108 T CB 0.114 69.018 68.868 0.059 0.000 1.149 108 T HN 0.358 nan 8.240 nan 0.000 0.524 109 A N 2.606 125.474 122.820 0.080 0.000 2.374 109 A HA 0.848 5.182 4.320 0.023 0.000 0.317 109 A C -2.896 174.514 177.584 -0.291 0.000 1.094 109 A CA -1.897 50.118 52.037 -0.036 0.000 0.765 109 A CB 1.284 20.244 19.000 -0.068 0.000 1.268 109 A HN 0.206 nan 8.150 nan 0.000 0.438 110 P HA 0.178 nan 4.420 nan 0.000 0.271 110 P C -0.682 176.335 177.300 -0.471 0.000 1.218 110 P CA -0.200 62.459 63.100 -0.735 0.000 0.780 110 P CB 0.646 32.141 31.700 -0.340 0.000 0.901 111 R N 2.205 122.357 120.500 -0.579 0.000 2.368 111 R HA 0.337 4.691 4.340 0.023 0.000 0.302 111 R C -0.066 176.020 176.300 -0.357 0.000 1.002 111 R CA -0.675 55.060 56.100 -0.608 0.000 0.929 111 R CB 0.627 30.262 30.300 -1.109 0.000 1.073 111 R HN 0.364 nan 8.270 nan 0.000 0.464 112 R N 1.891 122.222 120.500 -0.282 0.000 2.500 112 R HA 0.325 4.679 4.340 0.023 0.000 0.275 112 R C -0.525 175.644 176.300 -0.218 0.000 1.051 112 R CA -0.093 55.872 56.100 -0.224 0.000 1.088 112 R CB 1.063 31.255 30.300 -0.181 0.000 1.063 112 R HN 0.629 nan 8.270 nan 0.000 0.511 113 c N 0.481 118.946 118.600 -0.225 0.000 2.423 113 c HA 0.975 5.559 4.570 0.023 0.000 0.378 113 c C -0.097 173.874 174.090 -0.200 0.000 1.244 113 c CA -0.452 55.752 56.329 -0.210 0.000 1.978 113 c CB 1.506 43.870 42.510 -0.244 0.000 2.252 113 c HN 0.800 nan 8.230 nan 0.000 0.526 114 A N -0.360 122.372 122.820 -0.146 0.000 2.604 114 A HA 0.637 4.971 4.320 0.023 0.000 0.295 114 A C -0.871 176.701 177.584 -0.020 0.000 1.067 114 A CA -0.340 51.645 52.037 -0.087 0.000 0.683 114 A CB 0.068 19.039 19.000 -0.049 0.000 1.281 114 A HN 0.921 nan 8.150 nan 0.000 0.407 115 c N 0.950 119.594 118.600 0.073 0.000 2.679 115 c HA 0.478 5.062 4.570 0.023 0.000 0.417 115 c C 1.632 175.773 174.090 0.086 0.000 1.302 115 c CA 0.429 56.829 56.329 0.119 0.000 1.973 115 c CB 0.028 42.680 42.510 0.236 0.000 2.715 115 c HN 0.912 nan 8.230 nan 0.000 0.628 116 T N 1.818 116.398 114.554 0.044 0.000 2.900 116 T HA 0.382 4.746 4.350 0.023 0.000 0.307 116 T C 0.500 175.288 174.700 0.146 0.000 1.065 116 T CA -0.052 62.075 62.100 0.046 0.000 1.105 116 T CB 0.278 69.129 68.868 -0.028 0.000 0.979 116 T HN 1.035 nan 8.240 nan 0.000 0.544 117 A N 2.135 125.020 122.820 0.108 0.000 2.598 117 A HA 0.436 4.770 4.320 0.023 0.000 0.239 117 A C 1.652 179.351 177.584 0.191 0.000 1.032 117 A CA 0.614 52.720 52.037 0.114 0.000 0.760 117 A CB -1.206 17.833 19.000 0.066 0.000 0.946 117 A HN 2.056 nan 8.150 nan 0.000 0.512 118 G N 0.859 109.747 108.800 0.146 0.000 2.194 118 G HA2 -0.229 3.745 3.960 0.023 0.000 0.236 118 G HA3 -0.229 3.745 3.960 0.023 0.000 0.236 118 G C -0.051 174.824 174.900 -0.042 0.000 0.987 118 G CA 0.564 45.708 45.100 0.074 0.000 0.635 118 G HN 0.958 nan 8.290 nan 0.000 0.520 119 Y N 1.078 121.422 120.300 0.073 0.000 2.570 119 Y HA 0.765 5.328 4.550 0.022 0.000 0.345 119 Y C 0.482 176.466 175.900 0.140 0.000 1.014 119 Y CA -0.587 57.555 58.100 0.070 0.000 1.063 119 Y CB 1.774 40.245 38.460 0.019 0.000 1.272 119 Y HN 0.400 nan 8.280 nan 0.000 0.477 120 H N -0.530 118.656 119.070 0.194 0.000 2.806 120 H HA 0.128 4.698 4.556 0.022 0.000 0.367 120 H C -1.448 174.002 175.328 0.203 0.000 1.136 120 H CA -1.261 54.886 56.048 0.165 0.000 1.178 120 H CB 1.135 30.945 29.762 0.081 0.000 1.718 120 H HN 0.872 nan 8.280 nan 0.000 0.540 121 W N 4.236 125.590 121.300 0.091 0.000 2.303 121 W HA 0.115 4.790 4.660 0.025 0.000 0.318 121 W C -0.796 175.762 176.519 0.066 0.000 1.362 121 W CA 0.044 57.408 57.345 0.032 0.000 1.234 121 W CB 0.788 30.269 29.460 0.034 0.000 1.248 121 W HN 0.621 nan 8.180 nan 0.000 0.546 122 N N 3.533 121.878 118.700 -0.593 0.000 2.446 122 N HA 0.018 4.772 4.740 0.023 0.000 0.265 122 N C 0.836 175.948 175.510 -0.663 0.000 0.975 122 N CA 0.180 52.981 53.050 -0.416 0.000 0.928 122 N CB 1.671 39.972 38.487 -0.310 0.000 1.160 122 N HN 0.440 nan 8.380 nan 0.000 0.495 123 S N 2.295 117.828 115.700 -0.278 0.000 2.453 123 S HA -0.054 4.429 4.470 0.023 0.000 0.231 123 S C 0.898 175.434 174.600 -0.107 0.000 1.005 123 S CA 0.674 58.812 58.200 -0.104 0.000 0.949 123 S CB 0.167 63.437 63.200 0.117 0.000 0.774 123 S HN 0.528 nan 8.310 nan 0.000 0.510 124 D N 1.805 122.131 120.400 -0.123 0.000 2.103 124 D HA -0.051 4.603 4.640 0.023 0.000 0.199 124 D C 2.282 178.505 176.300 -0.129 0.000 0.978 124 D CA 1.621 55.566 54.000 -0.091 0.000 0.829 124 D CB -0.430 40.330 40.800 -0.066 0.000 0.981 124 D HN 0.721 nan 8.370 nan 0.000 0.464 125 C N 0.448 119.624 119.300 -0.205 0.000 2.539 125 C HA 0.196 4.669 4.460 0.023 0.000 0.268 125 C C 0.759 175.575 174.990 -0.290 0.000 1.395 125 C CA -0.379 58.510 59.018 -0.216 0.000 1.757 125 C CB -1.002 26.605 27.740 -0.222 0.000 1.851 125 C HN 0.264 nan 8.230 nan 0.000 0.545 126 E N 0.354 120.298 120.200 -0.428 0.000 2.228 126 E HA -0.208 4.156 4.350 0.023 0.000 0.213 126 E C 0.172 176.265 176.600 -0.845 0.000 1.282 126 E CA 0.517 56.593 56.400 -0.539 0.000 0.707 126 E CB -1.965 27.729 29.700 -0.010 0.000 1.150 126 E HN 1.002 nan 8.360 nan 0.000 0.362 127 C N -2.410 116.121 119.300 -1.282 0.000 3.285 127 C HA 0.642 5.116 4.460 0.023 0.000 0.325 127 C C 0.302 174.915 174.990 -0.629 0.000 1.304 127 C CA -1.144 57.443 59.018 -0.718 0.000 1.319 127 C CB 1.274 28.819 27.740 -0.325 0.000 1.640 127 C HN 0.398 nan 8.230 nan 0.000 0.477 128 c N 3.260 121.763 118.600 -0.161 0.000 2.482 128 c HA 0.612 5.196 4.570 0.023 0.000 0.378 128 c C 0.703 174.777 174.090 -0.026 0.000 1.284 128 c CA -0.183 56.144 56.329 -0.003 0.000 1.826 128 c CB -0.876 41.705 42.510 0.119 0.000 2.473 128 c HN 0.847 nan 8.230 nan 0.000 0.562 129 R N 2.392 122.752 120.500 -0.234 0.000 2.604 129 R HA 0.423 4.776 4.340 0.023 0.000 0.287 129 R C 0.005 176.145 176.300 -0.267 0.000 0.970 129 R CA -0.742 55.197 56.100 -0.267 0.000 0.946 129 R CB 1.057 31.067 30.300 -0.485 0.000 1.127 129 R HN 0.676 nan 8.270 nan 0.000 0.473 130 R N 1.840 122.152 120.500 -0.313 0.000 2.538 130 R HA 0.000 4.354 4.340 0.023 0.000 0.282 130 R C -0.205 175.966 176.300 -0.215 0.000 1.009 130 R CA 0.094 55.801 56.100 -0.654 0.000 1.063 130 R CB 0.262 30.308 30.300 -0.423 0.000 0.945 130 R HN 0.441 nan 8.270 nan 0.000 0.414 131 N N 1.626 120.230 118.700 -0.160 0.000 2.492 131 N HA -0.018 4.736 4.740 0.023 0.000 0.262 131 N C -0.479 175.017 175.510 -0.023 0.000 1.202 131 N CA 0.466 53.538 53.050 0.038 0.000 0.926 131 N CB 0.562 39.050 38.487 0.001 0.000 1.078 131 N HN 0.377 nan 8.380 nan 0.000 0.454 132 T N 2.194 116.743 114.554 -0.009 0.000 2.800 132 T HA -0.057 4.307 4.350 0.023 0.000 0.283 132 T C 0.390 175.083 174.700 -0.010 0.000 0.999 132 T CA 0.309 62.397 62.100 -0.020 0.000 1.176 132 T CB -0.098 68.742 68.868 -0.047 0.000 0.973 132 T HN 0.293 nan 8.240 nan 0.000 0.519 133 E N 2.061 122.277 120.200 0.026 0.000 2.223 133 E HA 0.221 4.584 4.350 0.023 0.000 0.282 133 E C -0.171 176.473 176.600 0.073 0.000 1.046 133 E CA -0.323 56.124 56.400 0.079 0.000 0.857 133 E CB 0.316 30.113 29.700 0.162 0.000 1.055 133 E HN 0.617 nan 8.360 nan 0.000 0.409 134 c N 4.025 122.639 118.600 0.024 0.000 2.648 134 c HA 0.418 5.002 4.570 0.023 0.000 0.415 134 c C 1.153 175.193 174.090 -0.083 0.000 1.366 134 c CA -0.815 55.495 56.329 -0.032 0.000 1.756 134 c CB -1.136 41.390 42.510 0.028 0.000 2.549 134 c HN 0.801 nan 8.230 nan 0.000 0.597 135 A N 6.167 128.852 122.820 -0.226 0.000 2.366 135 A HA 0.474 4.807 4.320 0.023 0.000 0.250 135 A C -2.176 175.208 177.584 -0.333 0.000 1.099 135 A CA -0.767 50.907 52.037 -0.606 0.000 0.794 135 A CB -0.478 18.254 19.000 -0.447 0.000 1.056 135 A HN 0.682 nan 8.150 nan 0.000 0.499 136 P HA 0.247 nan 4.420 nan 0.000 0.265 136 P C 0.955 178.269 177.300 0.023 0.000 1.187 136 P CA 1.939 64.946 63.100 -0.155 0.000 0.766 136 P CB 0.534 32.154 31.700 -0.133 0.000 0.820 137 G N 0.362 109.164 108.800 0.003 0.000 2.217 137 G HA2 -0.227 3.747 3.960 0.023 0.000 0.246 137 G HA3 -0.227 3.747 3.960 0.023 0.000 0.246 137 G C -0.180 174.470 174.900 -0.416 0.000 0.990 137 G CA -0.407 44.602 45.100 -0.151 0.000 0.627 137 G HN 0.413 nan 8.290 nan 0.000 0.522 138 F N 0.304 120.202 119.950 -0.086 0.000 2.577 138 F HA 0.732 5.272 4.527 0.023 0.000 0.318 138 F C 0.665 176.408 175.800 -0.095 0.000 1.065 138 F CA -0.284 57.666 58.000 -0.085 0.000 0.929 138 F CB 2.200 41.149 39.000 -0.085 0.000 1.237 138 F HN 0.298 nan 8.300 nan 0.000 0.468 139 G N 0.104 108.961 108.800 0.095 0.000 2.519 139 G HA2 0.642 4.616 3.960 0.023 0.000 0.307 139 G HA3 0.642 4.616 3.960 0.023 0.000 0.307 139 G C -1.569 173.352 174.900 0.035 0.000 1.266 139 G CA -1.017 44.091 45.100 0.013 0.000 0.970 139 G HN 0.843 nan 8.290 nan 0.000 0.481 140 A N 0.810 123.655 122.820 0.041 0.000 2.450 140 A HA 0.499 4.832 4.320 0.023 0.000 0.255 140 A C 0.560 178.221 177.584 0.129 0.000 1.096 140 A CA -0.186 51.904 52.037 0.089 0.000 0.778 140 A CB 0.429 19.512 19.000 0.139 0.000 1.031 140 A HN 0.739 nan 8.150 nan 0.000 0.494 141 Q N 2.040 121.905 119.800 0.107 0.000 2.314 141 Q HA 0.224 4.578 4.340 0.023 0.000 0.258 141 Q C -0.666 175.482 176.000 0.246 0.000 0.954 141 Q CA 0.114 55.982 55.803 0.108 0.000 0.890 141 Q CB 0.349 29.109 28.738 0.037 0.000 1.210 141 Q HN 0.870 nan 8.270 nan 0.000 0.410 142 H N 2.654 121.699 119.070 -0.042 0.000 2.616 142 H HA 0.448 5.018 4.556 0.023 0.000 0.353 142 H C -1.913 173.396 175.328 -0.032 0.000 1.170 142 H CA -2.340 53.688 56.048 -0.033 0.000 1.212 142 H CB 1.454 31.196 29.762 -0.033 0.000 1.653 142 H HN 0.676 nan 8.280 nan 0.000 0.537 143 P HA 0.120 nan 4.420 nan 0.000 0.275 143 P C -0.436 176.803 177.300 -0.102 0.000 1.228 143 P CA -0.354 62.739 63.100 -0.012 0.000 0.786 143 P CB 1.036 32.728 31.700 -0.012 0.000 0.927 144 L N 2.246 123.325 121.223 -0.241 0.000 2.426 144 L HA 0.126 4.479 4.340 0.023 0.000 0.271 144 L C 1.019 177.828 176.870 -0.101 0.000 1.169 144 L CA -0.071 54.651 54.840 -0.197 0.000 0.836 144 L CB 0.075 41.975 42.059 -0.265 0.000 1.112 144 L HN 0.252 nan 8.230 nan 0.000 0.465 145 Q N 3.196 122.957 119.800 -0.066 0.000 2.314 145 Q HA 0.340 4.693 4.340 0.023 0.000 0.259 145 Q C -0.594 175.397 176.000 -0.015 0.000 0.951 145 Q CA -0.934 54.848 55.803 -0.035 0.000 0.909 145 Q CB 2.210 30.932 28.738 -0.026 0.000 1.236 145 Q HN 0.438 nan 8.270 nan 0.000 0.444 146 L N 3.737 124.956 121.223 -0.007 0.000 2.490 146 L HA -0.062 4.292 4.340 0.023 0.000 0.274 146 L C 0.786 177.683 176.870 0.045 0.000 1.201 146 L CA 0.955 55.805 54.840 0.016 0.000 0.869 146 L CB 0.042 42.103 42.059 0.004 0.000 1.123 146 L HN 0.728 nan 8.230 nan 0.000 0.484 147 N N 1.261 120.016 118.700 0.091 0.000 2.878 147 N HA -0.204 4.550 4.740 0.023 0.000 0.247 147 N C -1.013 174.609 175.510 0.188 0.000 1.021 147 N CA 1.172 54.315 53.050 0.155 0.000 0.873 147 N CB -0.491 38.062 38.487 0.111 0.000 1.128 147 N HN 0.584 nan 8.380 nan 0.000 0.571 148 K N 0.266 120.734 120.400 0.113 0.000 2.328 148 K HA 0.287 4.621 4.320 0.023 0.000 0.246 148 K C -0.602 175.934 176.600 -0.106 0.000 0.955 148 K CA -0.774 55.528 56.287 0.026 0.000 0.817 148 K CB 1.598 34.091 32.500 -0.011 0.000 1.208 148 K HN 0.012 nan 8.250 nan 0.000 0.432 149 D N 0.885 121.040 120.400 -0.409 0.000 2.357 149 D HA 0.051 4.705 4.640 0.023 0.000 0.242 149 D C -0.533 175.628 176.300 -0.232 0.000 1.153 149 D CA 0.387 54.044 54.000 -0.571 0.000 0.918 149 D CB 0.855 41.148 40.800 -0.845 0.000 1.181 149 D HN 0.234 nan 8.370 nan 0.000 0.435 150 T N 1.508 115.966 114.554 -0.161 0.000 2.901 150 T HA 0.227 4.591 4.350 0.023 0.000 0.301 150 T C -0.158 174.495 174.700 -0.079 0.000 1.012 150 T CA -0.476 61.572 62.100 -0.087 0.000 1.135 150 T CB 0.711 69.549 68.868 -0.050 0.000 0.936 150 T HN 0.080 nan 8.240 nan 0.000 0.539 151 V N 3.656 123.541 119.914 -0.048 0.000 2.406 151 V HA 0.215 4.349 4.120 0.023 0.000 0.272 151 V C 0.325 176.415 176.094 -0.007 0.000 1.043 151 V CA -0.725 61.556 62.300 -0.033 0.000 0.915 151 V CB 0.574 32.384 31.823 -0.022 0.000 0.988 151 V HN 1.031 nan 8.190 nan 0.000 0.466 152 c N 4.428 123.023 118.600 -0.009 0.000 2.341 152 c HA 0.793 5.377 4.570 0.023 0.000 0.338 152 c C 0.659 174.810 174.090 0.101 0.000 1.257 152 c CA -0.517 55.830 56.329 0.030 0.000 1.883 152 c CB 0.855 43.341 42.510 -0.040 0.000 2.334 152 c HN 0.979 nan 8.230 nan 0.000 0.524 153 T N 0.871 115.514 114.554 0.149 0.000 2.893 153 T HA 0.588 4.951 4.350 0.023 0.000 0.293 153 T C -3.184 171.593 174.700 0.129 0.000 1.027 153 T CA -1.977 60.210 62.100 0.145 0.000 0.988 153 T CB 1.659 70.539 68.868 0.020 0.000 1.043 153 T HN 0.294 nan 8.240 nan 0.000 0.461 154 P HA 0.254 nan 4.420 nan 0.000 0.268 154 P C -0.179 176.963 177.300 -0.264 0.000 1.205 154 P CA -0.522 62.337 63.100 -0.402 0.000 0.771 154 P CB 0.130 31.602 31.700 -0.380 0.000 0.858 155 c N 3.873 122.302 118.600 -0.285 0.000 2.648 155 c HA 0.158 4.741 4.570 0.023 0.000 0.419 155 c C 1.051 175.049 174.090 -0.153 0.000 1.352 155 c CA -0.177 56.043 56.329 -0.181 0.000 1.816 155 c CB -1.479 40.972 42.510 -0.099 0.000 2.598 155 c HN 0.447 nan 8.230 nan 0.000 0.598 156 L N 3.196 124.328 121.223 -0.152 0.000 2.454 156 L HA 0.388 4.742 4.340 0.023 0.000 0.256 156 L C 0.378 177.225 176.870 -0.038 0.000 1.136 156 L CA -0.904 53.875 54.840 -0.103 0.000 0.804 156 L CB 0.122 42.096 42.059 -0.142 0.000 1.181 156 L HN 0.475 nan 8.230 nan 0.000 0.469 157 L N 1.894 123.084 121.223 -0.054 0.000 2.653 157 L HA 0.125 4.479 4.340 0.023 0.000 0.288 157 L C 0.997 177.682 176.870 -0.310 0.000 1.243 157 L CA 1.795 56.554 54.840 -0.133 0.000 0.906 157 L CB 0.017 42.055 42.059 -0.035 0.000 1.154 157 L HN 0.823 nan 8.230 nan 0.000 0.498 158 G N 2.389 110.534 108.800 -1.091 0.000 2.195 158 G HA2 -0.272 3.702 3.960 0.023 0.000 0.246 158 G HA3 -0.272 3.702 3.960 0.023 0.000 0.246 158 G C 0.020 173.902 174.900 -1.696 0.000 0.984 158 G CA 0.156 44.332 45.100 -1.539 0.000 0.633 158 G HN 0.547 nan 8.290 nan 0.000 0.525 159 F N 0.067 119.424 119.950 -0.989 0.000 2.577 159 F HA 0.830 5.371 4.527 0.023 0.000 0.318 159 F C 0.156 175.834 175.800 -0.202 0.000 1.065 159 F CA -1.228 56.473 58.000 -0.498 0.000 0.929 159 F CB 1.756 40.566 39.000 -0.316 0.000 1.237 159 F HN 0.258 nan 8.300 nan 0.000 0.468 160 F N -0.644 119.303 119.950 -0.004 0.000 2.662 160 F HA 0.813 5.354 4.527 0.023 0.000 0.312 160 F C -1.041 174.799 175.800 0.067 0.000 1.113 160 F CA -1.062 56.990 58.000 0.087 0.000 0.951 160 F CB 1.926 41.075 39.000 0.249 0.000 1.344 160 F HN 0.364 nan 8.300 nan 0.000 0.462 161 S N 0.576 116.266 115.700 -0.016 0.000 2.677 161 S HA 0.344 4.828 4.470 0.023 0.000 0.283 161 S C -0.937 173.719 174.600 0.092 0.000 1.159 161 S CA -0.463 57.653 58.200 -0.139 0.000 1.001 161 S CB 1.081 64.218 63.200 -0.104 0.000 1.032 161 S HN 0.794 nan 8.310 nan 0.000 0.487 162 D N 2.748 123.233 120.400 0.141 0.000 2.363 162 D HA 0.176 4.829 4.640 0.023 0.000 0.214 162 D C 0.718 177.084 176.300 0.110 0.000 1.093 162 D CA 0.063 54.183 54.000 0.200 0.000 0.837 162 D CB 0.086 41.075 40.800 0.315 0.000 0.948 162 D HN 0.402 nan 8.370 nan 0.000 0.507 163 V N -3.335 116.611 119.914 0.053 0.000 3.102 163 V HA 0.638 4.772 4.120 0.023 0.000 0.312 163 V C -0.819 175.284 176.094 0.015 0.000 1.135 163 V CA -1.437 60.918 62.300 0.093 0.000 1.022 163 V CB 1.470 33.360 31.823 0.112 0.000 1.056 163 V HN -0.176 nan 8.190 nan 0.000 0.436 164 F N 2.222 122.201 119.950 0.049 0.000 2.445 164 F HA 0.712 5.253 4.527 0.023 0.000 0.359 164 F C 0.827 176.639 175.800 0.021 0.000 1.101 164 F CA 0.557 58.577 58.000 0.033 0.000 1.177 164 F CB 1.166 40.177 39.000 0.019 0.000 1.110 164 F HN 0.793 nan 8.300 nan 0.000 0.522 165 S N 1.064 116.850 115.700 0.144 0.000 2.543 165 S HA 0.314 4.798 4.470 0.023 0.000 0.271 165 S C 0.339 174.976 174.600 0.063 0.000 1.148 165 S CA -0.341 57.915 58.200 0.093 0.000 0.914 165 S CB 1.188 64.429 63.200 0.068 0.000 1.096 165 S HN 0.605 nan 8.310 nan 0.000 0.471 166 S N 2.245 117.971 115.700 0.044 0.000 2.603 166 S HA 0.070 4.554 4.470 0.023 0.000 0.220 166 S C 1.209 175.827 174.600 0.029 0.000 0.967 166 S CA 0.926 59.139 58.200 0.021 0.000 0.920 166 S CB -0.449 62.745 63.200 -0.009 0.000 0.773 166 S HN 0.980 nan 8.310 nan 0.000 0.529 167 T N -3.192 111.396 114.554 0.057 0.000 3.010 167 T HA 0.222 4.586 4.350 0.023 0.000 0.252 167 T C -0.239 174.572 174.700 0.185 0.000 0.963 167 T CA -0.245 61.914 62.100 0.099 0.000 0.952 167 T CB -0.406 68.499 68.868 0.062 0.000 1.182 167 T HN 0.099 nan 8.240 nan 0.000 0.495 168 D N 2.943 123.398 120.400 0.092 0.000 2.417 168 D HA 0.295 4.949 4.640 0.023 0.000 0.250 168 D C 0.112 176.404 176.300 -0.013 0.000 1.166 168 D CA 0.243 54.265 54.000 0.037 0.000 0.881 168 D CB 0.994 41.795 40.800 0.002 0.000 1.164 168 D HN 0.419 nan 8.370 nan 0.000 0.467 169 K N 0.958 121.294 120.400 -0.106 0.000 2.120 169 K HA 0.269 4.603 4.320 0.023 0.000 0.245 169 K C -0.047 176.455 176.600 -0.163 0.000 1.024 169 K CA -0.657 55.517 56.287 -0.187 0.000 0.906 169 K CB 0.675 32.982 32.500 -0.321 0.000 1.051 169 K HN 0.430 nan 8.250 nan 0.000 0.491 170 c N 1.831 120.329 118.600 -0.171 0.000 2.662 170 c HA 0.114 4.698 4.570 0.023 0.000 0.420 170 c C 0.509 174.533 174.090 -0.110 0.000 1.314 170 c CA -0.341 55.889 56.329 -0.166 0.000 1.963 170 c CB -0.704 41.721 42.510 -0.140 0.000 2.686 170 c HN 0.569 nan 8.230 nan 0.000 0.609 171 K N 3.110 123.358 120.400 -0.253 0.000 2.156 171 K HA 0.416 4.750 4.320 0.023 0.000 0.254 171 K C -2.645 173.936 176.600 -0.031 0.000 0.950 171 K CA -1.373 54.807 56.287 -0.178 0.000 0.849 171 K CB 1.042 33.299 32.500 -0.404 0.000 1.100 171 K HN 0.329 nan 8.250 nan 0.000 0.434 172 P HA -0.029 nan 4.420 nan 0.000 0.269 172 P C -0.693 176.661 177.300 0.090 0.000 1.209 172 P CA -0.221 62.654 63.100 -0.375 0.000 0.776 172 P CB 0.346 31.860 31.700 -0.310 0.000 0.876 173 W N 1.942 123.217 121.300 -0.042 0.000 2.231 173 W HA 0.041 4.716 4.660 0.023 0.000 0.341 173 W C 0.728 177.224 176.519 -0.039 0.000 1.298 173 W CA 0.003 57.339 57.345 -0.015 0.000 1.266 173 W CB -0.906 28.486 29.460 -0.114 0.000 1.172 173 W HN 0.298 nan 8.180 nan 0.000 0.568 174 T N 0.811 115.479 114.554 0.191 0.000 2.901 174 T HA 0.004 4.367 4.350 0.023 0.000 0.301 174 T C 0.236 174.966 174.700 0.049 0.000 1.012 174 T CA -0.708 61.446 62.100 0.089 0.000 1.135 174 T CB 0.868 69.765 68.868 0.048 0.000 0.936 174 T HN 0.281 nan 8.240 nan 0.000 0.539 175 N N 2.198 120.919 118.700 0.034 0.000 2.402 175 N HA 0.169 4.923 4.740 0.023 0.000 0.252 175 N C -0.378 175.127 175.510 -0.008 0.000 1.118 175 N CA -0.353 52.707 53.050 0.017 0.000 0.945 175 N CB -0.017 38.479 38.487 0.016 0.000 1.147 175 N HN 0.636 nan 8.380 nan 0.000 0.495 187 G N 0.878 109.089 108.800 -0.981 0.000 2.507 187 G HA2 0.601 4.575 3.960 0.023 0.000 0.271 187 G HA3 0.601 4.575 3.960 0.023 0.000 0.271 187 G C 0.118 174.661 174.900 -0.594 0.000 1.189 187 G CA 0.444 44.828 45.100 -1.193 0.000 0.859 187 G HN 0.546 nan 8.290 nan 0.000 0.542 188 T N -3.427 111.091 114.554 -0.059 0.000 2.724 188 T HA 0.497 4.861 4.350 0.023 0.000 0.274 188 T C 1.574 176.557 174.700 0.470 0.000 0.984 188 T CA 0.439 62.676 62.100 0.229 0.000 1.024 188 T CB 1.076 69.991 68.868 0.078 0.000 1.320 188 T HN 0.671 nan 8.240 nan 0.000 0.555 189 T N -1.790 112.935 114.554 0.285 0.000 3.055 189 T HA 0.119 4.483 4.350 0.023 0.000 0.265 189 T C 1.114 175.950 174.700 0.227 0.000 1.111 189 T CA 0.820 63.048 62.100 0.214 0.000 1.118 189 T CB -0.356 68.530 68.868 0.031 0.000 0.909 189 T HN 0.728 nan 8.240 nan 0.000 0.501 190 E N 1.073 121.398 120.200 0.209 0.000 2.490 190 E HA 0.179 4.543 4.350 0.023 0.000 0.209 190 E C 0.212 176.964 176.600 0.253 0.000 0.971 190 E CA -0.001 56.516 56.400 0.195 0.000 0.988 190 E CB 0.700 30.460 29.700 0.100 0.000 1.029 190 E HN 0.622 nan 8.360 nan 0.000 0.496 191 S N 0.417 116.219 115.700 0.170 0.000 2.540 191 S HA 0.327 4.811 4.470 0.023 0.000 0.275 191 S C -0.926 173.379 174.600 -0.492 0.000 1.123 191 S CA -1.100 57.054 58.200 -0.077 0.000 0.907 191 S CB 2.579 65.731 63.200 -0.081 0.000 1.081 191 S HN -0.119 nan 8.310 nan 0.000 0.476 192 D N 1.070 120.897 120.400 -0.955 0.000 2.357 192 D HA 0.313 4.967 4.640 0.023 0.000 0.242 192 D C 0.241 176.172 176.300 -0.614 0.000 1.153 192 D CA -0.334 53.011 54.000 -1.091 0.000 0.918 192 D CB 1.165 41.407 40.800 -0.930 0.000 1.181 192 D HN 0.448 nan 8.370 nan 0.000 0.435 193 V N 1.709 121.262 119.914 -0.602 0.000 2.901 193 V HA 0.057 4.191 4.120 0.023 0.000 0.307 193 V C 0.843 176.763 176.094 -0.290 0.000 1.084 193 V CA -0.197 61.821 62.300 -0.470 0.000 1.184 193 V CB 0.932 32.513 31.823 -0.403 0.000 0.941 193 V HN 0.291 nan 8.190 nan 0.000 0.493 194 V N 0.000 119.775 119.914 -0.232 0.000 2.409 194 V HA 0.000 4.134 4.120 0.023 0.000 0.244 194 V CA 0.000 62.207 62.300 -0.156 0.000 1.235 194 V CB 0.000 31.742 31.823 -0.134 0.000 1.184 194 V HN 0.000 nan 8.190 nan 0.000 0.556