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 2rc3_1_B DATA FIRST_RESID 22 DATA SEQUENCE HMKTVKHLLQ EKGHTVVAIG PDDSVFNAMQ KMAADNIGAL LVMKDEKLVG DATA SEQUENCE ILTERDFSRK SYLLXKPVKD TQVKEIMTRQ VAYVDLNNTN EDCMALITEM DATA SEQUENCE RVRHLPVLDD GKVIGLLSIG DLVKDAIS 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 22 H HA 0.000 nan 4.556 nan 0.000 0.296 22 H C 0.000 175.320 175.328 -0.014 0.000 0.993 22 H CA 0.000 56.040 56.048 -0.014 0.000 1.023 22 H CB 0.000 29.751 29.762 -0.019 0.000 1.292 23 M N 2.514 122.103 119.600 -0.018 0.000 2.200 23 M HA 0.497 4.977 4.480 -0.000 0.000 0.355 23 M C -0.075 176.211 176.300 -0.024 0.000 1.283 23 M CA 0.429 55.720 55.300 -0.014 0.000 1.124 23 M CB 0.414 33.006 32.600 -0.013 0.000 1.625 23 M HN 0.688 nan 8.290 nan 0.000 0.463 24 K N 1.670 122.066 120.400 -0.007 0.000 2.371 24 K HA 0.522 4.842 4.320 -0.000 0.000 0.251 24 K C -0.782 175.837 176.600 0.032 0.000 0.934 24 K CA -0.686 55.602 56.287 0.001 0.000 0.798 24 K CB 1.644 34.174 32.500 0.051 0.000 1.204 24 K HN 0.741 nan 8.250 nan 0.000 0.427 25 T N -1.048 113.536 114.554 0.049 0.000 2.868 25 T HA 0.101 4.451 4.350 -0.000 0.000 0.292 25 T C 1.344 176.095 174.700 0.086 0.000 1.028 25 T CA -0.807 61.331 62.100 0.063 0.000 1.059 25 T CB 1.107 70.014 68.868 0.064 0.000 0.991 25 T HN 0.185 nan 8.240 nan 0.000 0.531 26 V N 1.704 121.656 119.914 0.064 0.000 2.392 26 V HA -0.171 3.948 4.120 -0.000 0.000 0.249 26 V C 2.862 178.996 176.094 0.067 0.000 1.059 26 V CA 2.267 64.602 62.300 0.059 0.000 1.051 26 V CB -0.893 30.962 31.823 0.054 0.000 0.658 26 V HN 1.034 nan 8.190 nan 0.000 0.455 27 K N -0.541 119.909 120.400 0.083 0.000 2.044 27 K HA -0.304 4.016 4.320 -0.000 0.000 0.210 27 K C 2.210 178.870 176.600 0.100 0.000 1.049 27 K CA 2.360 58.705 56.287 0.097 0.000 0.927 27 K CB -0.288 32.271 32.500 0.098 0.000 0.713 27 K HN 0.632 nan 8.250 nan 0.000 0.443 28 H N 0.296 119.384 119.070 0.029 0.000 2.357 28 H HA -0.003 4.553 4.556 0.000 0.000 0.301 28 H C 1.890 177.216 175.328 -0.002 0.000 1.082 28 H CA 1.743 57.802 56.048 0.018 0.000 1.342 28 H CB -0.059 29.711 29.762 0.013 0.000 1.389 28 H HN 0.134 nan 8.280 nan 0.000 0.511 29 L N -0.234 121.012 121.223 0.039 0.000 2.079 29 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 29 L C 2.331 179.134 176.870 -0.112 0.000 1.081 29 L CA 0.989 55.810 54.840 -0.030 0.000 0.752 29 L CB -0.374 41.693 42.059 0.013 0.000 0.896 29 L HN 0.342 nan 8.230 nan 0.000 0.433 30 L N -1.004 120.151 121.223 -0.113 0.000 2.156 30 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 30 L C 2.638 179.253 176.870 -0.424 0.000 1.095 30 L CA 1.007 55.707 54.840 -0.233 0.000 0.770 30 L CB -0.342 41.634 42.059 -0.138 0.000 0.914 30 L HN 0.349 nan 8.230 nan 0.000 0.439 31 Q N -0.100 119.541 119.800 -0.264 0.000 2.084 31 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 31 Q C 2.050 177.899 176.000 -0.251 0.000 0.978 31 Q CA 1.524 57.195 55.803 -0.220 0.000 0.844 31 Q CB -0.020 28.616 28.738 -0.170 0.000 0.898 31 Q HN 0.527 nan 8.270 nan 0.000 0.426 32 E N 0.560 120.584 120.200 -0.294 0.000 2.051 32 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 32 E C 1.948 178.460 176.600 -0.147 0.000 0.991 32 E CA 0.898 57.177 56.400 -0.202 0.000 0.799 32 E CB -0.009 29.591 29.700 -0.166 0.000 0.748 32 E HN 0.128 nan 8.360 nan 0.000 0.449 33 K N 0.241 120.542 120.400 -0.165 0.000 2.211 33 K HA 0.016 4.336 4.320 -0.000 0.000 0.201 33 K C 0.436 176.946 176.600 -0.151 0.000 1.052 33 K CA 1.140 57.350 56.287 -0.129 0.000 0.973 33 K CB 0.602 33.037 32.500 -0.108 0.000 0.766 33 K HN 0.181 nan 8.250 nan 0.000 0.466 34 G N 0.275 108.915 108.800 -0.266 0.000 2.515 34 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 34 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 34 G C -0.853 173.822 174.900 -0.376 0.000 1.274 34 G CA -0.543 44.396 45.100 -0.268 0.000 0.874 34 G HN 0.440 nan 8.290 nan 0.000 0.631 35 H N -0.275 118.786 119.070 -0.015 0.000 2.528 35 H HA 0.366 4.921 4.556 -0.000 0.000 0.282 35 H C 1.251 176.573 175.328 -0.010 0.000 1.097 35 H CA 0.520 56.561 56.048 -0.011 0.000 1.121 35 H CB 0.560 30.314 29.762 -0.012 0.000 1.590 35 H HN 0.545 nan 8.280 nan 0.000 0.553 36 T N 1.207 115.794 114.554 0.056 0.000 2.940 36 T HA 0.201 4.551 4.350 -0.000 0.000 0.309 36 T C 0.178 174.892 174.700 0.023 0.000 1.056 36 T CA -0.003 62.117 62.100 0.033 0.000 1.137 36 T CB 1.196 70.070 68.868 0.010 0.000 0.976 36 T HN -0.015 nan 8.240 nan 0.000 0.547 37 V N 4.061 123.985 119.914 0.016 0.000 2.380 37 V HA 0.272 4.392 4.120 -0.000 0.000 0.286 37 V C -0.183 175.906 176.094 -0.009 0.000 1.015 37 V CA -0.808 61.494 62.300 0.004 0.000 0.834 37 V CB 1.640 33.466 31.823 0.005 0.000 1.009 37 V HN 0.723 nan 8.190 nan 0.000 0.428 38 V N 4.620 124.523 119.914 -0.018 0.000 2.383 38 V HA 0.819 4.939 4.120 -0.000 0.000 0.275 38 V C 0.584 176.657 176.094 -0.036 0.000 1.036 38 V CA -0.056 62.227 62.300 -0.028 0.000 0.889 38 V CB 1.187 32.989 31.823 -0.035 0.000 0.985 38 V HN 0.940 nan 8.190 nan 0.000 0.459 39 A N 5.253 128.054 122.820 -0.032 0.000 2.344 39 A HA 1.010 5.330 4.320 -0.000 0.000 0.307 39 A C -1.062 176.503 177.584 -0.033 0.000 1.151 39 A CA -0.666 51.351 52.037 -0.033 0.000 0.842 39 A CB 1.736 20.720 19.000 -0.026 0.000 1.350 39 A HN 0.737 nan 8.150 nan 0.000 0.459 40 I N -1.644 118.908 120.570 -0.029 0.000 3.004 40 I HA 0.623 4.793 4.170 -0.000 0.000 0.305 40 I C 0.280 176.388 176.117 -0.015 0.000 1.312 40 I CA 0.003 61.289 61.300 -0.023 0.000 0.992 40 I CB 2.184 40.167 38.000 -0.029 0.000 1.282 40 I HN 0.878 nan 8.210 nan 0.000 0.449 41 G N 4.218 113.014 108.800 -0.008 0.000 2.425 41 G HA2 0.491 4.451 3.960 -0.000 0.000 0.302 41 G HA3 0.491 4.451 3.960 -0.000 0.000 0.302 41 G C -2.137 172.764 174.900 0.002 0.000 1.159 41 G CA -1.055 44.043 45.100 -0.003 0.000 0.865 41 G HN 0.511 nan 8.290 nan 0.000 0.515 42 P HA -0.036 nan 4.420 nan 0.000 0.223 42 P C 0.408 177.716 177.300 0.013 0.000 1.151 42 P CA 0.876 63.980 63.100 0.007 0.000 0.787 42 P CB 0.496 32.199 31.700 0.005 0.000 0.788 43 D N -0.845 119.562 120.400 0.012 0.000 2.339 43 D HA 0.013 4.653 4.640 -0.000 0.000 0.217 43 D C 0.627 176.940 176.300 0.022 0.000 1.050 43 D CA 0.392 54.402 54.000 0.016 0.000 0.856 43 D CB -0.384 40.423 40.800 0.012 0.000 0.922 43 D HN 0.139 nan 8.370 nan 0.000 0.518 44 D N 0.370 120.784 120.400 0.023 0.000 2.360 44 D HA 0.047 4.687 4.640 -0.000 0.000 0.242 44 D C 0.221 176.550 176.300 0.049 0.000 1.184 44 D CA -0.087 53.933 54.000 0.033 0.000 0.930 44 D CB 0.932 41.746 40.800 0.025 0.000 1.161 44 D HN -0.028 nan 8.370 nan 0.000 0.447 45 S N 0.187 115.931 115.700 0.073 0.000 2.592 45 S HA 0.117 4.587 4.470 -0.000 0.000 0.271 45 S C 1.439 176.106 174.600 0.111 0.000 1.326 45 S CA -0.860 57.403 58.200 0.105 0.000 1.024 45 S CB 1.343 64.633 63.200 0.151 0.000 0.921 45 S HN 0.262 nan 8.310 nan 0.000 0.527 46 V N 2.044 122.037 119.914 0.131 0.000 2.490 46 V HA -0.124 3.995 4.120 -0.000 0.000 0.250 46 V C 1.845 178.009 176.094 0.115 0.000 1.061 46 V CA 2.084 64.464 62.300 0.133 0.000 1.064 46 V CB -1.329 30.619 31.823 0.209 0.000 0.670 46 V HN 0.907 nan 8.190 nan 0.000 0.461 47 F N 2.049 122.019 119.950 0.034 0.000 2.043 47 F HA -0.257 4.270 4.527 -0.000 0.000 0.297 47 F C 2.354 178.137 175.800 -0.027 0.000 1.121 47 F CA 2.280 60.283 58.000 0.004 0.000 1.199 47 F CB -0.440 38.571 39.000 0.018 0.000 0.968 47 F HN 0.200 nan 8.300 nan 0.000 0.478 48 N N 0.730 119.478 118.700 0.079 0.000 2.149 48 N HA -0.174 4.566 4.740 -0.000 0.000 0.188 48 N C 1.952 177.381 175.510 -0.135 0.000 1.019 48 N CA 1.413 54.433 53.050 -0.051 0.000 0.857 48 N CB -0.844 37.685 38.487 0.070 0.000 0.997 48 N HN 0.476 nan 8.380 nan 0.000 0.426 49 A N 1.146 123.908 122.820 -0.096 0.000 1.858 49 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 49 A C 2.131 179.596 177.584 -0.198 0.000 1.190 49 A CA 1.415 53.384 52.037 -0.113 0.000 0.617 49 A CB -0.312 18.648 19.000 -0.065 0.000 0.827 49 A HN 0.093 nan 8.150 nan 0.000 0.443 50 M N -0.400 119.029 119.600 -0.285 0.000 2.229 50 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 50 M C 2.112 178.199 176.300 -0.355 0.000 1.063 50 M CA 1.009 56.078 55.300 -0.386 0.000 1.114 50 M CB -1.486 30.765 32.600 -0.582 0.000 1.387 50 M HN 0.407 nan 8.290 nan 0.000 0.420 51 Q N 0.379 119.920 119.800 -0.431 0.000 2.135 51 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 51 Q C 2.101 177.964 176.000 -0.228 0.000 0.981 51 Q CA 1.384 56.957 55.803 -0.383 0.000 0.856 51 Q CB -0.467 27.957 28.738 -0.523 0.000 0.902 51 Q HN 0.575 nan 8.270 nan 0.000 0.425 52 K N 0.235 120.521 120.400 -0.190 0.000 2.103 52 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 52 K C 2.159 178.688 176.600 -0.117 0.000 1.052 52 K CA 0.714 56.925 56.287 -0.127 0.000 0.945 52 K CB 0.045 32.485 32.500 -0.100 0.000 0.722 52 K HN 0.114 nan 8.250 nan 0.000 0.443 53 M N 0.214 119.729 119.600 -0.140 0.000 2.159 53 M HA -0.147 4.333 4.480 -0.000 0.000 0.263 53 M C 2.334 178.568 176.300 -0.109 0.000 1.063 53 M CA 1.605 56.831 55.300 -0.122 0.000 1.110 53 M CB -0.277 32.236 32.600 -0.144 0.000 1.374 53 M HN 0.272 nan 8.290 nan 0.000 0.411 54 A N 0.387 123.127 122.820 -0.133 0.000 1.873 54 A HA -0.005 4.314 4.320 -0.000 0.000 0.215 54 A C 2.374 179.908 177.584 -0.082 0.000 1.186 54 A CA 1.783 53.754 52.037 -0.110 0.000 0.616 54 A CB -0.886 18.034 19.000 -0.133 0.000 0.823 54 A HN 0.483 nan 8.150 nan 0.000 0.442 55 A N -0.365 122.403 122.820 -0.087 0.000 1.933 55 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 55 A C 1.533 179.087 177.584 -0.050 0.000 1.175 55 A CA 1.889 53.888 52.037 -0.064 0.000 0.628 55 A CB -0.370 18.591 19.000 -0.065 0.000 0.814 55 A HN 0.426 nan 8.150 nan 0.000 0.444 56 D N -1.372 118.997 120.400 -0.053 0.000 2.349 56 D HA 0.037 4.677 4.640 -0.000 0.000 0.214 56 D C 0.184 176.464 176.300 -0.033 0.000 1.063 56 D CA 0.227 54.203 54.000 -0.040 0.000 0.847 56 D CB -0.224 40.551 40.800 -0.041 0.000 0.933 56 D HN 0.369 nan 8.370 nan 0.000 0.513 57 N N 0.822 119.499 118.700 -0.039 0.000 2.696 57 N HA -0.186 4.554 4.740 -0.000 0.000 0.256 57 N C -0.616 174.883 175.510 -0.018 0.000 1.031 57 N CA 0.454 53.486 53.050 -0.029 0.000 0.730 57 N CB -1.365 37.109 38.487 -0.021 0.000 0.894 57 N HN 0.459 nan 8.380 nan 0.000 0.544 58 I N -4.744 115.811 120.570 -0.025 0.000 3.206 58 I HA 0.826 4.996 4.170 -0.000 0.000 0.313 58 I C 1.142 177.253 176.117 -0.010 0.000 1.103 58 I CA -0.688 60.609 61.300 -0.005 0.000 0.985 58 I CB 1.882 39.870 38.000 -0.020 0.000 1.240 58 I HN -0.043 nan 8.210 nan 0.000 0.464 59 G N 0.910 109.727 108.800 0.029 0.000 3.596 59 G HA2 0.719 4.679 3.960 -0.000 0.000 0.274 59 G HA3 0.719 4.679 3.960 -0.000 0.000 0.274 59 G C -0.080 174.721 174.900 -0.166 0.000 1.007 59 G CA 0.374 45.487 45.100 0.022 0.000 0.825 59 G HN 0.997 nan 8.290 nan 0.000 0.508 60 A N 0.014 122.641 122.820 -0.322 0.000 2.587 60 A HA 0.846 5.166 4.320 -0.000 0.000 0.293 60 A C -1.741 175.706 177.584 -0.229 0.000 1.087 60 A CA -0.511 51.268 52.037 -0.429 0.000 0.692 60 A CB 1.389 19.809 19.000 -0.967 0.000 1.291 60 A HN 0.209 nan 8.150 nan 0.000 0.407 61 L N 1.781 122.905 121.223 -0.165 0.000 2.410 61 L HA 0.419 4.759 4.340 -0.000 0.000 0.270 61 L C -0.937 175.884 176.870 -0.081 0.000 0.983 61 L CA -0.900 53.877 54.840 -0.104 0.000 0.822 61 L CB 1.830 43.840 42.059 -0.080 0.000 1.285 61 L HN 0.500 nan 8.230 nan 0.000 0.409 62 L N 3.797 124.983 121.223 -0.062 0.000 2.410 62 L HA 0.220 4.559 4.340 -0.000 0.000 0.273 62 L C 0.050 176.899 176.870 -0.036 0.000 1.144 62 L CA -0.013 54.801 54.840 -0.044 0.000 0.863 62 L CB 1.127 43.164 42.059 -0.037 0.000 1.140 62 L HN 0.273 nan 8.230 nan 0.000 0.463 63 V N 5.587 125.484 119.914 -0.028 0.000 2.334 63 V HA 0.343 4.463 4.120 -0.000 0.000 0.267 63 V C 0.506 176.588 176.094 -0.020 0.000 1.040 63 V CA -0.373 61.915 62.300 -0.020 0.000 0.866 63 V CB 1.006 32.822 31.823 -0.012 0.000 1.019 63 V HN 0.610 nan 8.190 nan 0.000 0.468 64 M N 4.996 124.585 119.600 -0.020 0.000 2.383 64 M HA 0.567 5.046 4.480 -0.000 0.000 0.325 64 M C -0.612 175.679 176.300 -0.015 0.000 1.092 64 M CA -0.576 54.712 55.300 -0.021 0.000 0.961 64 M CB 1.886 34.472 32.600 -0.023 0.000 1.672 64 M HN 0.571 nan 8.290 nan 0.000 0.438 65 K N 1.095 121.486 120.400 -0.015 0.000 2.541 65 K HA 0.474 4.794 4.320 -0.000 0.000 0.250 65 K C -0.294 176.299 176.600 -0.012 0.000 0.950 65 K CA 0.653 56.934 56.287 -0.011 0.000 0.805 65 K CB 1.191 33.686 32.500 -0.007 0.000 1.166 65 K HN 0.880 nan 8.250 nan 0.000 0.430 66 D N 2.477 122.871 120.400 -0.010 0.000 2.689 66 D HA -0.166 4.474 4.640 -0.000 0.000 0.237 66 D C 0.493 176.784 176.300 -0.014 0.000 1.148 66 D CA 2.301 56.295 54.000 -0.010 0.000 0.656 66 D CB -2.336 38.459 40.800 -0.008 0.000 1.050 66 D HN 1.266 nan 8.370 nan 0.000 0.426 67 E N -1.892 118.298 120.200 -0.017 0.000 3.673 67 E HA -0.293 4.057 4.350 -0.000 0.000 0.309 67 E C 0.588 177.171 176.600 -0.028 0.000 0.819 67 E CA 2.531 58.919 56.400 -0.021 0.000 1.111 67 E CB -2.309 27.380 29.700 -0.019 0.000 1.561 67 E HN 1.812 nan 8.360 nan 0.000 0.450 68 K N -0.042 120.342 120.400 -0.027 0.000 2.182 68 K HA 0.662 4.982 4.320 -0.000 0.000 0.262 68 K C -0.306 176.272 176.600 -0.037 0.000 0.957 68 K CA -0.823 55.444 56.287 -0.033 0.000 0.842 68 K CB 1.177 33.663 32.500 -0.023 0.000 1.099 68 K HN 0.368 nan 8.250 nan 0.000 0.438 69 L N 6.553 127.744 121.223 -0.053 0.000 2.342 69 L HA 0.102 4.442 4.340 -0.000 0.000 0.285 69 L C 0.464 177.313 176.870 -0.035 0.000 1.095 69 L CA 0.167 54.975 54.840 -0.053 0.000 0.843 69 L CB 1.079 43.086 42.059 -0.087 0.000 1.201 69 L HN 0.592 nan 8.230 nan 0.000 0.445 70 V N 2.380 122.281 119.914 -0.021 0.000 3.590 70 V HA 0.743 4.863 4.120 -0.000 0.000 0.265 70 V C 0.777 176.870 176.094 -0.001 0.000 1.239 70 V CA 0.698 62.992 62.300 -0.009 0.000 1.117 70 V CB -0.736 31.084 31.823 -0.005 0.000 0.818 70 V HN 0.896 nan 8.190 nan 0.000 0.451 71 G N -0.630 108.168 108.800 -0.004 0.000 2.320 71 G HA2 0.502 4.462 3.960 -0.000 0.000 0.296 71 G HA3 0.502 4.462 3.960 -0.000 0.000 0.296 71 G C -2.011 172.889 174.900 -0.000 0.000 1.306 71 G CA -0.152 44.952 45.100 0.006 0.000 0.836 71 G HN 0.337 nan 8.290 nan 0.000 0.517 72 I N -0.241 120.333 120.570 0.005 0.000 2.582 72 I HA 0.716 4.886 4.170 -0.000 0.000 0.292 72 I C -1.501 174.610 176.117 -0.009 0.000 1.066 72 I CA -1.210 60.084 61.300 -0.010 0.000 1.053 72 I CB 1.924 39.923 38.000 -0.002 0.000 1.241 72 I HN 0.579 nan 8.210 nan 0.000 0.421 73 L N 7.791 128.996 121.223 -0.030 0.000 2.313 73 L HA 0.656 4.996 4.340 -0.000 0.000 0.283 73 L C -0.253 176.590 176.870 -0.044 0.000 1.013 73 L CA 0.255 55.087 54.840 -0.014 0.000 0.816 73 L CB 1.616 43.670 42.059 -0.007 0.000 1.236 73 L HN 0.735 nan 8.230 nan 0.000 0.419 74 T N -0.449 114.106 114.554 0.001 0.000 2.930 74 T HA 0.434 4.784 4.350 -0.000 0.000 0.290 74 T C 0.705 175.449 174.700 0.074 0.000 1.052 74 T CA -0.615 61.483 62.100 -0.003 0.000 1.017 74 T CB 1.255 70.156 68.868 0.054 0.000 1.137 74 T HN 0.655 nan 8.240 nan 0.000 0.511 75 E N -0.124 120.127 120.200 0.084 0.000 2.160 75 E HA -0.173 4.177 4.350 -0.000 0.000 0.195 75 E C 2.170 178.879 176.600 0.182 0.000 0.991 75 E CA 0.924 57.405 56.400 0.135 0.000 0.810 75 E CB -0.040 29.724 29.700 0.108 0.000 0.742 75 E HN 0.590 nan 8.360 nan 0.000 0.466 76 R N 0.886 121.473 120.500 0.145 0.000 2.092 76 R HA -0.139 4.201 4.340 -0.000 0.000 0.231 76 R C 1.691 178.062 176.300 0.119 0.000 1.119 76 R CA 1.558 57.733 56.100 0.124 0.000 0.970 76 R CB 0.107 30.467 30.300 0.101 0.000 0.864 76 R HN 0.070 nan 8.270 nan 0.000 0.440 77 D N -0.043 120.428 120.400 0.119 0.000 2.104 77 D HA -0.219 4.421 4.640 -0.000 0.000 0.194 77 D C 1.584 177.964 176.300 0.133 0.000 0.994 77 D CA 1.261 55.323 54.000 0.103 0.000 0.830 77 D CB -0.307 40.551 40.800 0.096 0.000 0.959 77 D HN 0.191 nan 8.370 nan 0.000 0.452 78 F N 1.798 121.774 119.950 0.044 0.000 2.102 78 F HA -0.181 4.345 4.527 -0.000 0.000 0.298 78 F C 2.469 178.332 175.800 0.106 0.000 1.105 78 F CA 1.284 59.320 58.000 0.060 0.000 1.239 78 F CB -0.134 38.893 39.000 0.045 0.000 0.991 78 F HN -0.172 nan 8.300 nan 0.000 0.474 79 S N 0.011 115.806 115.700 0.158 0.000 2.453 79 S HA -0.046 4.424 4.470 -0.000 0.000 0.231 79 S C 1.878 176.563 174.600 0.140 0.000 1.005 79 S CA 0.557 58.822 58.200 0.108 0.000 0.949 79 S CB -0.157 63.125 63.200 0.137 0.000 0.774 79 S HN 0.309 nan 8.310 nan 0.000 0.510 80 R N 0.946 121.501 120.500 0.091 0.000 2.237 80 R HA 0.261 4.600 4.340 -0.000 0.000 0.195 80 R C 1.411 177.679 176.300 -0.053 0.000 0.956 80 R CA 0.617 56.760 56.100 0.070 0.000 1.029 80 R CB -0.019 30.307 30.300 0.043 0.000 0.972 80 R HN 0.364 nan 8.270 nan 0.000 0.493 81 K N -0.292 120.042 120.400 -0.110 0.000 2.424 81 K HA 0.087 4.407 4.320 -0.000 0.000 0.198 81 K C 1.964 178.380 176.600 -0.307 0.000 1.190 81 K CA 0.692 56.858 56.287 -0.201 0.000 0.935 81 K CB 0.395 32.839 32.500 -0.094 0.000 1.087 81 K HN 0.018 nan 8.250 nan 0.000 0.524 82 S N 1.507 117.020 115.700 -0.312 0.000 2.356 82 S HA -0.227 4.243 4.470 -0.000 0.000 0.223 82 S C 2.320 176.775 174.600 -0.243 0.000 1.032 82 S CA 1.336 59.347 58.200 -0.314 0.000 1.005 82 S CB -0.775 62.011 63.200 -0.690 0.000 0.867 82 S HN 0.464 nan 8.310 nan 0.000 0.449 83 Y N 1.506 121.654 120.300 -0.254 0.000 2.439 83 Y HA 0.339 4.889 4.550 -0.000 0.000 0.292 83 Y C 1.958 177.804 175.900 -0.089 0.000 1.130 83 Y CA -0.011 57.998 58.100 -0.150 0.000 1.254 83 Y CB -0.758 37.617 38.460 -0.143 0.000 1.000 83 Y HN 0.146 nan 8.280 nan 0.000 0.554 84 L N 0.492 121.216 121.223 -0.831 0.000 2.017 84 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 84 L C 1.496 178.232 176.870 -0.223 0.000 1.073 84 L CA 0.674 55.204 54.840 -0.516 0.000 0.745 84 L CB -0.643 41.093 42.059 -0.537 0.000 0.894 84 L HN 0.218 nan 8.230 nan 0.000 0.432 88 P HA 0.031 nan 4.420 nan 0.000 0.272 88 P C 1.044 178.398 177.300 0.089 0.000 1.240 88 P CA -0.562 62.575 63.100 0.061 0.000 0.791 88 P CB 0.833 32.556 31.700 0.038 0.000 0.978 89 V N -0.858 119.148 119.914 0.153 0.000 2.594 89 V HA -0.183 3.936 4.120 -0.000 0.000 0.253 89 V C 2.000 178.212 176.094 0.196 0.000 1.069 89 V CA 1.384 63.818 62.300 0.223 0.000 1.082 89 V CB -1.344 30.695 31.823 0.361 0.000 0.680 89 V HN 0.431 nan 8.190 nan 0.000 0.469 90 K N 0.226 120.693 120.400 0.112 0.000 2.283 90 K HA -0.075 4.245 4.320 -0.000 0.000 0.202 90 K C 1.147 177.767 176.600 0.033 0.000 1.048 90 K CA 1.391 57.696 56.287 0.030 0.000 0.948 90 K CB -0.118 32.290 32.500 -0.155 0.000 0.742 90 K HN 0.520 nan 8.250 nan 0.000 0.458 91 D N 0.296 120.717 120.400 0.036 0.000 2.368 91 D HA 0.034 4.674 4.640 -0.000 0.000 0.218 91 D C -0.418 175.905 176.300 0.038 0.000 1.112 91 D CA 0.401 54.417 54.000 0.027 0.000 0.834 91 D CB 0.820 41.628 40.800 0.013 0.000 0.953 91 D HN -0.039 nan 8.370 nan 0.000 0.505 92 T N 0.761 115.353 114.554 0.062 0.000 2.807 92 T HA 0.330 4.680 4.350 -0.000 0.000 0.279 92 T C 0.143 174.884 174.700 0.069 0.000 0.993 92 T CA -0.646 61.491 62.100 0.061 0.000 0.970 92 T CB 2.514 71.427 68.868 0.075 0.000 0.950 92 T HN -0.140 nan 8.240 nan 0.000 0.441 93 Q N 1.450 121.280 119.800 0.050 0.000 2.230 93 Q HA 0.354 4.694 4.340 -0.000 0.000 0.248 93 Q C 1.189 177.218 176.000 0.048 0.000 0.915 93 Q CA -0.641 55.190 55.803 0.047 0.000 0.900 93 Q CB 1.582 30.338 28.738 0.032 0.000 1.229 93 Q HN 0.413 nan 8.270 nan 0.000 0.439 94 V N 2.753 122.694 119.914 0.045 0.000 2.324 94 V HA -0.368 3.752 4.120 -0.000 0.000 0.250 94 V C 2.164 178.278 176.094 0.033 0.000 1.060 94 V CA 2.515 64.840 62.300 0.042 0.000 1.042 94 V CB -0.716 31.123 31.823 0.026 0.000 0.650 94 V HN 0.836 nan 8.190 nan 0.000 0.450 95 K N 0.359 120.774 120.400 0.024 0.000 2.211 95 K HA -0.232 4.088 4.320 -0.000 0.000 0.204 95 K C 1.691 178.302 176.600 0.018 0.000 1.047 95 K CA 2.038 58.336 56.287 0.018 0.000 0.935 95 K CB -0.408 32.100 32.500 0.013 0.000 0.728 95 K HN 0.552 nan 8.250 nan 0.000 0.452 96 E N 0.988 121.201 120.200 0.021 0.000 2.204 96 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 96 E C 1.893 178.501 176.600 0.013 0.000 0.989 96 E CA 1.450 57.859 56.400 0.014 0.000 0.824 96 E CB -0.134 29.575 29.700 0.015 0.000 0.756 96 E HN 0.713 nan 8.360 nan 0.000 0.477 97 I N -2.256 118.330 120.570 0.026 0.000 4.240 97 I HA 0.204 4.374 4.170 -0.000 0.000 0.331 97 I C 0.811 176.950 176.117 0.036 0.000 1.381 97 I CA -0.581 60.736 61.300 0.028 0.000 1.136 97 I CB 0.168 38.194 38.000 0.045 0.000 1.137 97 I HN -0.114 nan 8.210 nan 0.000 0.411 98 M N 1.384 121.004 119.600 0.033 0.000 2.232 98 M HA 0.341 4.821 4.480 -0.000 0.000 0.321 98 M C -0.259 176.057 176.300 0.026 0.000 1.101 98 M CA 0.634 55.952 55.300 0.029 0.000 1.181 98 M CB 0.114 32.726 32.600 0.020 0.000 1.432 98 M HN -0.045 nan 8.290 nan 0.000 0.457 99 T N 2.253 116.824 114.554 0.028 0.000 2.780 99 T HA 0.317 4.667 4.350 -0.000 0.000 0.294 99 T C 0.883 175.600 174.700 0.029 0.000 0.949 99 T CA -0.441 61.678 62.100 0.031 0.000 1.074 99 T CB 0.858 69.750 68.868 0.040 0.000 0.910 99 T HN 0.691 nan 8.240 nan 0.000 0.501 100 R N 1.320 121.837 120.500 0.028 0.000 2.254 100 R HA 0.140 4.480 4.340 -0.000 0.000 0.193 100 R C 1.083 177.406 176.300 0.038 0.000 0.929 100 R CA 0.042 56.159 56.100 0.028 0.000 1.038 100 R CB 0.461 30.774 30.300 0.022 0.000 1.009 100 R HN 0.531 nan 8.270 nan 0.000 0.512 101 Q N 2.046 121.870 119.800 0.040 0.000 2.490 101 Q HA 0.185 4.525 4.340 -0.000 0.000 0.226 101 Q C -1.311 174.726 176.000 0.061 0.000 1.132 101 Q CA -0.108 55.723 55.803 0.046 0.000 0.928 101 Q CB 0.838 29.597 28.738 0.035 0.000 1.299 101 Q HN -0.045 nan 8.270 nan 0.000 0.528 102 V N 3.243 123.209 119.914 0.088 0.000 2.328 102 V HA 0.478 4.598 4.120 -0.000 0.000 0.278 102 V C 0.169 176.362 176.094 0.166 0.000 1.021 102 V CA -0.792 61.580 62.300 0.120 0.000 0.838 102 V CB 1.000 32.898 31.823 0.125 0.000 0.999 102 V HN 0.803 nan 8.190 nan 0.000 0.447 103 A N 5.910 128.797 122.820 0.112 0.000 2.401 103 A HA 0.732 5.052 4.320 -0.000 0.000 0.259 103 A C -0.586 177.092 177.584 0.157 0.000 1.103 103 A CA -0.034 52.041 52.037 0.063 0.000 0.789 103 A CB 0.135 19.149 19.000 0.023 0.000 1.035 103 A HN 1.178 nan 8.150 nan 0.000 0.491 104 Y N -0.291 120.022 120.300 0.022 0.000 2.625 104 Y HA 0.695 5.245 4.550 -0.000 0.000 0.338 104 Y C -0.520 175.392 175.900 0.020 0.000 1.123 104 Y CA -1.167 56.947 58.100 0.023 0.000 1.046 104 Y CB 0.826 39.299 38.460 0.022 0.000 1.299 104 Y HN 0.915 nan 8.280 nan 0.000 0.464 105 V N -1.024 119.024 119.914 0.223 0.000 3.155 105 V HA 0.922 5.042 4.120 -0.000 0.000 0.313 105 V C -1.269 174.943 176.094 0.196 0.000 1.162 105 V CA -0.510 61.859 62.300 0.115 0.000 1.048 105 V CB 1.768 33.630 31.823 0.066 0.000 1.092 105 V HN 1.075 nan 8.190 nan 0.000 0.447 106 D N -0.502 119.970 120.400 0.121 0.000 2.727 106 D HA 0.470 5.110 4.640 -0.000 0.000 0.264 106 D C 0.760 177.107 176.300 0.077 0.000 1.101 106 D CA -0.744 53.325 54.000 0.114 0.000 1.122 106 D CB 1.195 42.067 40.800 0.119 0.000 1.390 106 D HN 0.362 nan 8.370 nan 0.000 0.606 107 L N -0.486 120.779 121.223 0.070 0.000 2.131 107 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 107 L C 1.759 178.661 176.870 0.054 0.000 1.092 107 L CA 1.807 56.685 54.840 0.063 0.000 0.759 107 L CB -0.928 41.168 42.059 0.061 0.000 0.903 107 L HN 0.573 nan 8.230 nan 0.000 0.435 108 N N -1.377 117.350 118.700 0.045 0.000 2.463 108 N HA -0.082 4.658 4.740 -0.000 0.000 0.181 108 N C 0.537 176.064 175.510 0.029 0.000 1.078 108 N CA -0.124 52.947 53.050 0.035 0.000 0.902 108 N CB -0.232 38.272 38.487 0.028 0.000 0.970 108 N HN 0.275 nan 8.380 nan 0.000 0.451 109 N N 0.128 118.847 118.700 0.031 0.000 2.307 109 N HA 0.025 4.765 4.740 -0.000 0.000 0.230 109 N C -0.126 175.399 175.510 0.025 0.000 1.297 109 N CA 0.800 53.863 53.050 0.022 0.000 0.884 109 N CB 0.511 39.012 38.487 0.023 0.000 1.115 109 N HN 0.365 nan 8.380 nan 0.000 0.436 110 T N -2.074 112.490 114.554 0.017 0.000 2.940 110 T HA 0.249 4.599 4.350 -0.000 0.000 0.288 110 T C 1.071 175.781 174.700 0.017 0.000 1.045 110 T CA -0.939 61.172 62.100 0.018 0.000 1.018 110 T CB 1.074 69.948 68.868 0.010 0.000 1.151 110 T HN 0.589 nan 8.240 nan 0.000 0.529 111 N N 0.840 119.552 118.700 0.019 0.000 2.149 111 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 111 N C 1.380 176.894 175.510 0.007 0.000 1.019 111 N CA 1.801 54.860 53.050 0.016 0.000 0.857 111 N CB -0.528 37.971 38.487 0.020 0.000 0.997 111 N HN 0.904 nan 8.380 nan 0.000 0.426 112 E N 0.752 120.955 120.200 0.004 0.000 2.077 112 E HA -0.193 4.156 4.350 -0.000 0.000 0.193 112 E C 0.848 177.447 176.600 -0.002 0.000 0.989 112 E CA 1.291 57.691 56.400 0.000 0.000 0.800 112 E CB -0.014 29.685 29.700 -0.001 0.000 0.746 112 E HN 0.237 nan 8.360 nan 0.000 0.452 113 D N 0.329 120.728 120.400 -0.001 0.000 2.104 113 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 113 D C 2.104 178.401 176.300 -0.004 0.000 0.994 113 D CA 1.292 55.289 54.000 -0.004 0.000 0.830 113 D CB -0.674 40.124 40.800 -0.004 0.000 0.959 113 D HN 0.304 nan 8.370 nan 0.000 0.452 114 C N 0.463 119.764 119.300 0.001 0.000 2.432 114 C HA -0.052 4.408 4.460 -0.000 0.000 0.277 114 C C 2.890 177.878 174.990 -0.004 0.000 1.249 114 C CA 0.438 59.457 59.018 0.002 0.000 1.725 114 C CB -0.824 26.920 27.740 0.007 0.000 2.028 114 C HN 0.380 nan 8.230 nan 0.000 0.477 115 M N 0.889 120.486 119.600 -0.005 0.000 2.159 115 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 115 M C 2.512 178.806 176.300 -0.009 0.000 1.063 115 M CA 1.924 57.219 55.300 -0.009 0.000 1.110 115 M CB -0.567 32.029 32.600 -0.007 0.000 1.374 115 M HN 0.479 nan 8.290 nan 0.000 0.411 116 A N 0.322 123.137 122.820 -0.008 0.000 1.873 116 A HA -0.154 4.165 4.320 -0.000 0.000 0.215 116 A C 2.066 179.645 177.584 -0.009 0.000 1.186 116 A CA 1.319 53.352 52.037 -0.008 0.000 0.616 116 A CB -0.739 18.255 19.000 -0.009 0.000 0.823 116 A HN 0.413 nan 8.150 nan 0.000 0.442 117 L N -0.034 121.184 121.223 -0.010 0.000 2.027 117 L HA -0.050 4.289 4.340 -0.000 0.000 0.206 117 L C 2.244 179.110 176.870 -0.006 0.000 1.074 117 L CA 1.632 56.466 54.840 -0.010 0.000 0.745 117 L CB -0.542 41.509 42.059 -0.013 0.000 0.898 117 L HN 0.425 nan 8.230 nan 0.000 0.433 118 I N -0.877 119.689 120.570 -0.008 0.000 2.194 118 I HA -0.374 3.796 4.170 -0.000 0.000 0.246 118 I C 2.193 178.303 176.117 -0.011 0.000 1.093 118 I CA 1.930 63.223 61.300 -0.012 0.000 1.355 118 I CB -0.619 37.367 38.000 -0.024 0.000 1.046 118 I HN 0.314 nan 8.210 nan 0.000 0.413 119 T N -0.398 114.150 114.554 -0.010 0.000 2.737 119 T HA -0.184 4.166 4.350 -0.000 0.000 0.265 119 T C 1.911 176.608 174.700 -0.005 0.000 1.038 119 T CA 1.256 63.351 62.100 -0.008 0.000 1.144 119 T CB -0.171 68.692 68.868 -0.008 0.000 0.866 119 T HN 0.319 nan 8.240 nan 0.000 0.434 120 E N 0.638 120.835 120.200 -0.005 0.000 2.072 120 E HA -0.022 4.328 4.350 -0.000 0.000 0.190 120 E C 1.868 178.468 176.600 -0.001 0.000 0.982 120 E CA 0.812 57.210 56.400 -0.003 0.000 0.803 120 E CB -0.058 29.639 29.700 -0.005 0.000 0.755 120 E HN 0.312 nan 8.360 nan 0.000 0.453 121 M N 0.091 119.691 119.600 0.000 0.000 2.556 121 M HA 0.100 4.580 4.480 -0.000 0.000 0.245 121 M C 0.150 176.457 176.300 0.011 0.000 1.128 121 M CA 0.271 55.574 55.300 0.005 0.000 1.069 121 M CB -0.329 32.275 32.600 0.006 0.000 1.469 121 M HN 0.036 nan 8.290 nan 0.000 0.494 122 R N 0.659 121.163 120.500 0.007 0.000 3.336 122 R HA -0.106 4.234 4.340 -0.000 0.000 0.260 122 R C -0.597 175.714 176.300 0.017 0.000 1.032 122 R CA 0.425 56.530 56.100 0.009 0.000 0.693 122 R CB -2.585 27.723 30.300 0.012 0.000 1.134 122 R HN 0.334 nan 8.270 nan 0.000 0.433 123 V N -3.364 116.560 119.914 0.015 0.000 2.604 123 V HA 0.452 4.572 4.120 -0.000 0.000 0.305 123 V C 1.044 177.134 176.094 -0.006 0.000 1.043 123 V CA -1.051 61.268 62.300 0.032 0.000 0.888 123 V CB 2.094 33.949 31.823 0.053 0.000 0.995 123 V HN 0.176 nan 8.190 nan 0.000 0.429 124 R N 0.632 121.109 120.500 -0.038 0.000 2.276 124 R HA 0.278 4.618 4.340 -0.000 0.000 0.196 124 R C -0.378 175.664 176.300 -0.430 0.000 0.961 124 R CA 0.391 56.348 56.100 -0.238 0.000 1.024 124 R CB 0.073 30.171 30.300 -0.336 0.000 0.940 124 R HN 0.882 nan 8.270 nan 0.000 0.480 125 H N -0.788 118.295 119.070 0.021 0.000 2.717 125 H HA 0.421 4.977 4.556 -0.000 0.000 0.366 125 H C -1.148 174.200 175.328 0.034 0.000 1.132 125 H CA -0.610 55.452 56.048 0.023 0.000 1.180 125 H CB 1.955 31.730 29.762 0.021 0.000 1.678 125 H HN -0.152 nan 8.280 nan 0.000 0.537 126 L N 4.032 125.346 121.223 0.152 0.000 2.415 126 L HA 0.391 4.731 4.340 -0.000 0.000 0.268 126 L C -2.592 174.353 176.870 0.125 0.000 0.984 126 L CA -2.099 52.816 54.840 0.125 0.000 0.853 126 L CB 1.950 44.060 42.059 0.086 0.000 1.215 126 L HN 0.381 nan 8.230 nan 0.000 0.419 127 P HA 0.018 nan 4.420 nan 0.000 0.267 127 P C -0.762 176.610 177.300 0.120 0.000 1.200 127 P CA -0.083 63.072 63.100 0.092 0.000 0.772 127 P CB 0.806 32.539 31.700 0.055 0.000 0.855 128 V N 4.599 124.560 119.914 0.079 0.000 2.370 128 V HA 0.285 4.405 4.120 -0.000 0.000 0.283 128 V C 0.103 176.228 176.094 0.052 0.000 1.023 128 V CA -0.379 61.977 62.300 0.093 0.000 0.857 128 V CB 1.005 32.874 31.823 0.077 0.000 0.985 128 V HN 0.328 nan 8.190 nan 0.000 0.443 129 L N 4.242 125.506 121.223 0.067 0.000 2.334 129 L HA 0.682 5.022 4.340 -0.000 0.000 0.276 129 L C -0.480 176.415 176.870 0.042 0.000 1.014 129 L CA 0.011 54.845 54.840 -0.010 0.000 0.815 129 L CB 1.845 43.802 42.059 -0.170 0.000 1.268 129 L HN 0.699 nan 8.230 nan 0.000 0.428 130 D N 1.038 121.448 120.400 0.016 0.000 2.788 130 D HA 0.461 5.101 4.640 -0.000 0.000 0.247 130 D C 0.161 176.468 176.300 0.011 0.000 1.236 130 D CA 0.803 54.819 54.000 0.027 0.000 0.898 130 D CB 1.385 42.201 40.800 0.026 0.000 1.401 130 D HN 0.710 nan 8.370 nan 0.000 0.549 131 D N 1.982 122.394 120.400 0.019 0.000 2.751 131 D HA 0.006 4.646 4.640 -0.000 0.000 0.233 131 D C 1.221 177.519 176.300 -0.003 0.000 1.149 131 D CA 1.548 55.555 54.000 0.011 0.000 0.682 131 D CB -2.168 38.636 40.800 0.006 0.000 1.068 131 D HN 1.621 nan 8.370 nan 0.000 0.429 132 G N -2.400 106.393 108.800 -0.012 0.000 2.155 132 G HA2 0.061 4.021 3.960 -0.000 0.000 0.257 132 G HA3 0.061 4.021 3.960 -0.000 0.000 0.257 132 G C 0.479 175.339 174.900 -0.067 0.000 0.983 132 G CA 1.494 46.565 45.100 -0.049 0.000 0.676 132 G HN 1.716 nan 8.290 nan 0.000 0.528 133 K N -0.256 120.114 120.400 -0.051 0.000 2.221 133 K HA 0.659 4.979 4.320 -0.000 0.000 0.258 133 K C 0.464 177.031 176.600 -0.054 0.000 0.944 133 K CA -0.195 56.064 56.287 -0.048 0.000 0.823 133 K CB 1.644 34.128 32.500 -0.027 0.000 1.113 133 K HN 0.723 nan 8.250 nan 0.000 0.431 134 V N 6.460 126.338 119.914 -0.060 0.000 2.439 134 V HA 0.184 4.304 4.120 -0.000 0.000 0.271 134 V C 1.226 177.312 176.094 -0.014 0.000 1.040 134 V CA 0.406 62.677 62.300 -0.049 0.000 1.002 134 V CB 0.110 31.900 31.823 -0.054 0.000 1.000 134 V HN 0.855 nan 8.190 nan 0.000 0.477 135 I N 1.826 122.401 120.570 0.008 0.000 4.154 135 I HA 0.768 4.938 4.170 -0.000 0.000 0.334 135 I C 0.719 176.878 176.117 0.072 0.000 1.371 135 I CA 0.143 61.464 61.300 0.035 0.000 1.110 135 I CB 0.562 38.586 38.000 0.040 0.000 1.085 135 I HN 0.630 nan 8.210 nan 0.000 0.398 136 G N 1.216 110.047 108.800 0.052 0.000 2.349 136 G HA2 0.536 4.496 3.960 -0.000 0.000 0.294 136 G HA3 0.536 4.496 3.960 -0.000 0.000 0.294 136 G C -2.409 172.513 174.900 0.036 0.000 1.380 136 G CA -0.659 44.472 45.100 0.051 0.000 0.811 136 G HN 0.151 nan 8.290 nan 0.000 0.519 137 L N -0.344 120.897 121.223 0.030 0.000 2.493 137 L HA 0.808 5.148 4.340 -0.000 0.000 0.265 137 L C -1.426 175.470 176.870 0.044 0.000 0.954 137 L CA -0.804 54.064 54.840 0.047 0.000 0.844 137 L CB 1.857 43.945 42.059 0.047 0.000 1.302 137 L HN 0.565 nan 8.230 nan 0.000 0.405 138 L N 3.494 124.752 121.223 0.058 0.000 2.346 138 L HA 0.735 5.075 4.340 -0.000 0.000 0.274 138 L C -0.187 176.710 176.870 0.044 0.000 1.007 138 L CA -0.392 54.470 54.840 0.037 0.000 0.818 138 L CB 2.227 44.300 42.059 0.023 0.000 1.284 138 L HN 0.754 nan 8.230 nan 0.000 0.424 139 S N 1.268 116.970 115.700 0.004 0.000 2.677 139 S HA 0.440 4.910 4.470 -0.000 0.000 0.304 139 S C 0.803 175.346 174.600 -0.094 0.000 1.108 139 S CA -0.806 57.343 58.200 -0.086 0.000 0.944 139 S CB 1.600 64.743 63.200 -0.095 0.000 1.127 139 S HN 0.699 nan 8.310 nan 0.000 0.511 140 I N 1.146 121.627 120.570 -0.149 0.000 2.194 140 I HA -0.077 4.093 4.170 -0.000 0.000 0.246 140 I C 2.151 178.229 176.117 -0.065 0.000 1.093 140 I CA 2.111 63.353 61.300 -0.096 0.000 1.355 140 I CB -0.841 37.096 38.000 -0.106 0.000 1.046 140 I HN 0.927 nan 8.210 nan 0.000 0.413 141 G N -0.064 108.695 108.800 -0.068 0.000 2.432 141 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 141 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 141 G C 1.276 176.159 174.900 -0.028 0.000 1.135 141 G CA 0.915 45.991 45.100 -0.040 0.000 0.767 141 G HN 0.378 nan 8.290 nan 0.000 0.550 142 D N 0.501 120.884 120.400 -0.029 0.000 2.117 142 D HA -0.077 4.563 4.640 -0.000 0.000 0.197 142 D C 2.533 178.823 176.300 -0.017 0.000 0.987 142 D CA 0.409 54.395 54.000 -0.022 0.000 0.829 142 D CB -0.077 40.711 40.800 -0.021 0.000 0.961 142 D HN 0.125 nan 8.370 nan 0.000 0.460 143 L N 0.768 121.980 121.223 -0.018 0.000 2.056 143 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 143 L C 2.578 179.442 176.870 -0.009 0.000 1.078 143 L CA 0.808 55.642 54.840 -0.011 0.000 0.749 143 L CB -1.068 40.983 42.059 -0.013 0.000 0.901 143 L HN -0.031 nan 8.230 nan 0.000 0.433 144 V N 0.055 119.960 119.914 -0.015 0.000 2.343 144 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 144 V C 2.627 178.716 176.094 -0.008 0.000 1.051 144 V CA 1.678 63.971 62.300 -0.012 0.000 1.036 144 V CB -0.535 31.279 31.823 -0.015 0.000 0.654 144 V HN 0.444 nan 8.190 nan 0.000 0.451 145 K N 0.228 120.622 120.400 -0.010 0.000 2.097 145 K HA -0.259 4.061 4.320 -0.000 0.000 0.205 145 K C 1.917 178.516 176.600 -0.002 0.000 1.050 145 K CA 2.020 58.302 56.287 -0.007 0.000 0.938 145 K CB -0.243 32.251 32.500 -0.011 0.000 0.718 145 K HN 0.563 nan 8.250 nan 0.000 0.442 146 D N -0.142 120.259 120.400 0.001 0.000 2.144 146 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 146 D C 1.679 177.987 176.300 0.013 0.000 0.984 146 D CA 1.340 55.348 54.000 0.013 0.000 0.834 146 D CB 0.008 40.821 40.800 0.021 0.000 0.955 146 D HN 0.318 nan 8.370 nan 0.000 0.465 147 A N 0.526 123.350 122.820 0.007 0.000 1.933 147 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 147 A C 2.327 179.913 177.584 0.004 0.000 1.175 147 A CA 1.517 53.557 52.037 0.004 0.000 0.628 147 A CB -0.976 18.024 19.000 0.000 0.000 0.814 147 A HN 0.588 nan 8.150 nan 0.000 0.444 148 I N -1.670 118.902 120.570 0.002 0.000 3.578 148 I HA 0.106 4.276 4.170 -0.000 0.000 0.295 148 I C 1.120 177.239 176.117 0.004 0.000 1.280 148 I CA 0.405 61.706 61.300 0.002 0.000 1.347 148 I CB -0.317 37.682 38.000 -0.001 0.000 1.051 148 I HN 0.253 nan 8.210 nan 0.000 0.460 149 S N 0.000 115.704 115.700 0.007 0.000 2.498 149 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 149 S CA 0.000 58.206 58.200 0.010 0.000 1.107 149 S CB 0.000 63.210 63.200 0.016 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517