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 3leg_1_A DATA FIRST_RESID 44 DATA SEQUENCE VETENIARGK QASQSSTAYG GAATRAVDGN VDSDYGHHSV THTNFEDNAW DATA SEQUENCE WQVDLGKTEN VGKVKLYNRG DGNVANRLSN FDVVLLNEAK QEVARQHFDS DATA SEQUENCE LNGKAELEVF FTAKDARYVK VELKTKNTPL SLAEVEVFRS AT 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 44 V HA 0.000 nan 4.120 nan 0.000 0.244 44 V C 0.000 176.143 176.094 0.082 0.000 1.182 44 V CA 0.000 62.367 62.300 0.112 0.000 1.235 44 V CB 0.000 31.922 31.823 0.165 0.000 1.184 45 E N 0.751 121.031 120.200 0.134 0.000 2.391 45 E HA 0.387 4.736 4.350 -0.003 0.000 0.255 45 E C 0.911 177.612 176.600 0.169 0.000 1.187 45 E CA 0.354 56.835 56.400 0.135 0.000 0.941 45 E CB 1.046 30.835 29.700 0.150 0.000 1.010 45 E HN 1.032 nan 8.360 nan 0.000 0.458 46 T N -2.320 112.326 114.554 0.152 0.000 3.037 46 T HA -0.013 4.335 4.350 -0.003 0.000 0.251 46 T C 0.677 175.588 174.700 0.352 0.000 1.079 46 T CA -0.180 62.017 62.100 0.163 0.000 1.067 46 T CB 0.150 69.064 68.868 0.077 0.000 0.948 46 T HN 0.402 nan 8.240 nan 0.000 0.496 47 E N 2.757 123.118 120.200 0.269 0.000 2.415 47 E HA 0.014 4.362 4.350 -0.003 0.000 0.260 47 E C -0.396 176.295 176.600 0.151 0.000 1.016 47 E CA -0.371 56.142 56.400 0.188 0.000 0.924 47 E CB 0.190 29.949 29.700 0.099 0.000 0.961 47 E HN 0.255 nan 8.360 nan 0.000 0.459 48 N N 5.348 124.064 118.700 0.025 0.000 2.406 48 N HA -0.031 4.707 4.740 -0.003 0.000 0.269 48 N C 0.793 176.173 175.510 -0.218 0.000 1.210 48 N CA -0.014 52.822 53.050 -0.357 0.000 0.966 48 N CB 0.080 38.418 38.487 -0.249 0.000 1.293 48 N HN 0.606 nan 8.380 nan 0.000 0.491 49 I N 0.582 121.014 120.570 -0.230 0.000 3.291 49 I HA 0.112 4.280 4.170 -0.003 0.000 0.279 49 I C 1.448 177.503 176.117 -0.103 0.000 1.294 49 I CA 0.446 61.675 61.300 -0.119 0.000 1.428 49 I CB -0.069 37.883 38.000 -0.080 0.000 1.070 49 I HN 0.357 nan 8.210 nan 0.000 0.478 50 A N 1.416 124.160 122.820 -0.128 0.000 2.119 50 A HA 0.041 4.359 4.320 -0.003 0.000 0.216 50 A C 1.516 179.093 177.584 -0.011 0.000 1.152 50 A CA 0.127 52.139 52.037 -0.042 0.000 0.708 50 A CB -0.342 18.662 19.000 0.007 0.000 0.805 50 A HN 0.427 nan 8.150 nan 0.000 0.460 51 R N 0.332 120.807 120.500 -0.042 0.000 2.484 51 R HA 0.328 4.666 4.340 -0.003 0.000 0.293 51 R C 1.122 177.418 176.300 -0.006 0.000 1.023 51 R CA 0.707 56.795 56.100 -0.020 0.000 1.037 51 R CB -0.824 29.457 30.300 -0.032 0.000 0.951 51 R HN 0.915 nan 8.270 nan 0.000 0.418 52 G N 2.842 111.649 108.800 0.012 0.000 2.162 52 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.260 52 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.260 52 G C -0.102 174.803 174.900 0.008 0.000 0.976 52 G CA 0.493 45.600 45.100 0.010 0.000 0.655 52 G HN 0.549 nan 8.290 nan 0.000 0.533 53 K N 0.251 120.658 120.400 0.011 0.000 2.102 53 K HA 0.354 4.672 4.320 -0.003 0.000 0.244 53 K C 0.737 177.337 176.600 0.000 0.000 1.021 53 K CA -0.610 55.672 56.287 -0.007 0.000 0.913 53 K CB 0.448 32.934 32.500 -0.023 0.000 1.062 53 K HN 0.459 nan 8.250 nan 0.000 0.485 54 Q N 0.495 120.283 119.800 -0.020 0.000 2.297 54 Q HA 0.299 4.637 4.340 -0.003 0.000 0.267 54 Q C -1.092 174.881 176.000 -0.045 0.000 1.006 54 Q CA -0.173 55.620 55.803 -0.016 0.000 0.896 54 Q CB 0.660 29.392 28.738 -0.011 0.000 1.186 54 Q HN 0.575 nan 8.270 nan 0.000 0.392 55 A N 3.265 126.058 122.820 -0.045 0.000 2.354 55 A HA 0.826 5.144 4.320 -0.003 0.000 0.321 55 A C -1.008 176.484 177.584 -0.153 0.000 1.125 55 A CA -0.243 51.692 52.037 -0.171 0.000 0.799 55 A CB 1.792 20.800 19.000 0.013 0.000 1.293 55 A HN 0.856 nan 8.150 nan 0.000 0.452 56 S N 0.011 115.536 115.700 -0.293 0.000 2.625 56 S HA 0.793 5.261 4.470 -0.003 0.000 0.271 56 S C -1.067 173.402 174.600 -0.218 0.000 1.161 56 S CA -0.546 57.579 58.200 -0.125 0.000 0.820 56 S CB 1.485 64.707 63.200 0.036 0.000 1.137 56 S HN 1.460 nan 8.310 nan 0.000 0.470 57 Q N -0.524 119.089 119.800 -0.312 0.000 2.630 57 Q HA 0.547 4.885 4.340 -0.003 0.000 0.295 57 Q C 0.234 175.536 176.000 -1.164 0.000 0.944 57 Q CA -0.520 54.884 55.803 -0.664 0.000 0.766 57 Q CB 0.849 29.501 28.738 -0.145 0.000 1.471 57 Q HN 0.745 nan 8.270 nan 0.000 0.416 58 S N 0.309 115.032 115.700 -1.629 0.000 2.383 58 S HA -0.060 4.409 4.470 -0.003 0.000 0.229 58 S C 0.810 175.114 174.600 -0.494 0.000 1.030 58 S CA 1.203 58.631 58.200 -1.286 0.000 1.002 58 S CB -0.499 62.017 63.200 -1.140 0.000 0.829 58 S HN 0.930 nan 8.310 nan 0.000 0.467 59 S N -1.442 114.057 115.700 -0.334 0.000 2.643 59 S HA 0.625 5.094 4.470 -0.003 0.000 0.270 59 S C -1.234 173.312 174.600 -0.090 0.000 1.166 59 S CA -0.946 57.160 58.200 -0.156 0.000 0.815 59 S CB 1.567 64.711 63.200 -0.093 0.000 1.139 59 S HN 0.116 nan 8.310 nan 0.000 0.472 60 T N 1.002 115.533 114.554 -0.040 0.000 2.812 60 T HA 0.854 5.202 4.350 -0.003 0.000 0.282 60 T C -0.409 174.293 174.700 0.004 0.000 0.990 60 T CA -0.287 61.819 62.100 0.011 0.000 0.960 60 T CB 1.284 70.162 68.868 0.017 0.000 0.948 60 T HN 1.167 nan 8.240 nan 0.000 0.438 61 A N 1.810 124.654 122.820 0.039 0.000 2.430 61 A HA 0.735 5.053 4.320 -0.003 0.000 0.300 61 A C -0.672 176.889 177.584 -0.039 0.000 1.124 61 A CA -0.906 51.066 52.037 -0.108 0.000 0.766 61 A CB 0.400 19.280 19.000 -0.200 0.000 1.328 61 A HN 0.935 nan 8.150 nan 0.000 0.424 62 Y N -0.191 120.056 120.300 -0.088 0.000 3.617 62 Y HA -0.260 4.291 4.550 0.001 0.000 0.215 62 Y C 1.687 177.670 175.900 0.139 0.000 1.178 62 Y CA 1.567 59.652 58.100 -0.025 0.000 1.517 62 Y CB -1.493 36.846 38.460 -0.202 0.000 1.457 62 Y HN 2.239 nan 8.280 nan 0.000 0.615 63 G N -1.066 107.839 108.800 0.176 0.000 2.166 63 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.260 63 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.260 63 G C 0.770 175.778 174.900 0.179 0.000 0.986 63 G CA 0.297 45.484 45.100 0.145 0.000 0.683 63 G HN 1.387 nan 8.290 nan 0.000 0.527 64 G N 0.421 109.392 108.800 0.285 0.000 3.197 64 G HA2 0.623 4.582 3.960 -0.003 0.000 0.257 64 G HA3 0.623 4.582 3.960 -0.003 0.000 0.257 64 G C 0.803 175.820 174.900 0.196 0.000 0.835 64 G CA 0.924 46.219 45.100 0.325 0.000 2.001 64 G HN 1.667 nan 8.290 nan 0.000 0.625 65 A N 0.707 123.602 122.820 0.125 0.000 2.587 65 A HA 0.422 4.740 4.320 -0.003 0.000 0.235 65 A C 1.925 179.600 177.584 0.152 0.000 1.044 65 A CA 0.580 52.680 52.037 0.106 0.000 0.754 65 A CB 0.330 19.370 19.000 0.068 0.000 0.968 65 A HN 1.323 nan 8.150 nan 0.000 0.509 66 A N 2.496 125.426 122.820 0.183 0.000 1.948 66 A HA -0.158 4.161 4.320 -0.003 0.000 0.220 66 A C 2.192 180.013 177.584 0.395 0.000 1.177 66 A CA 2.566 54.811 52.037 0.347 0.000 0.636 66 A CB -1.392 17.731 19.000 0.205 0.000 0.815 66 A HN 1.568 nan 8.150 nan 0.000 0.449 67 T N -2.353 112.328 114.554 0.212 0.000 3.025 67 T HA -0.103 4.245 4.350 -0.003 0.000 0.270 67 T C 1.681 176.467 174.700 0.144 0.000 1.126 67 T CA 1.183 63.387 62.100 0.173 0.000 1.105 67 T CB -0.381 68.542 68.868 0.092 0.000 0.884 67 T HN 0.581 nan 8.240 nan 0.000 0.522 68 R N 0.922 121.493 120.500 0.118 0.000 2.189 68 R HA 0.255 4.593 4.340 -0.003 0.000 0.223 68 R C 2.663 178.966 176.300 0.005 0.000 1.092 68 R CA 0.915 57.042 56.100 0.044 0.000 0.989 68 R CB -0.377 29.935 30.300 0.019 0.000 0.876 68 R HN 0.521 nan 8.270 nan 0.000 0.457 69 A N 0.693 123.527 122.820 0.023 0.000 2.167 69 A HA -0.015 4.303 4.320 -0.003 0.000 0.214 69 A C 1.560 179.138 177.584 -0.010 0.000 1.151 69 A CA 0.866 52.825 52.037 -0.130 0.000 0.735 69 A CB 0.234 18.875 19.000 -0.598 0.000 0.802 69 A HN 0.202 nan 8.150 nan 0.000 0.467 70 V N -2.589 117.392 119.914 0.111 0.000 2.991 70 V HA 0.213 4.331 4.120 -0.003 0.000 0.355 70 V C 0.239 176.356 176.094 0.039 0.000 1.384 70 V CA 0.316 62.674 62.300 0.096 0.000 1.171 70 V CB 0.020 31.952 31.823 0.182 0.000 1.190 70 V HN 0.408 nan 8.190 nan 0.000 0.540 71 D N 0.716 121.122 120.400 0.009 0.000 2.328 71 D HA 0.222 4.860 4.640 -0.003 0.000 0.221 71 D C 1.556 177.841 176.300 -0.026 0.000 1.072 71 D CA 0.479 54.477 54.000 -0.003 0.000 0.850 71 D CB 0.287 41.086 40.800 -0.001 0.000 0.922 71 D HN 0.963 nan 8.370 nan 0.000 0.516 72 G N 0.596 109.369 108.800 -0.045 0.000 2.147 72 G HA2 -0.295 3.663 3.960 -0.003 0.000 0.244 72 G HA3 -0.295 3.663 3.960 -0.003 0.000 0.244 72 G C -0.171 174.681 174.900 -0.080 0.000 1.005 72 G CA 0.077 45.142 45.100 -0.058 0.000 0.713 72 G HN 0.620 nan 8.290 nan 0.000 0.515 73 N N -0.512 118.126 118.700 -0.104 0.000 2.519 73 N HA 0.433 5.171 4.740 -0.003 0.000 0.286 73 N C 0.882 176.288 175.510 -0.173 0.000 1.079 73 N CA 0.002 52.985 53.050 -0.111 0.000 0.878 73 N CB 1.783 40.231 38.487 -0.065 0.000 1.375 73 N HN 0.620 nan 8.380 nan 0.000 0.514 74 V N -0.307 119.461 119.914 -0.245 0.000 3.649 74 V HA 0.248 4.366 4.120 -0.003 0.000 0.275 74 V C 0.602 176.596 176.094 -0.167 0.000 1.281 74 V CA -0.210 61.874 62.300 -0.360 0.000 1.143 74 V CB -0.658 30.744 31.823 -0.702 0.000 0.892 74 V HN 0.539 nan 8.190 nan 0.000 0.441 75 D N 2.470 122.816 120.400 -0.090 0.000 2.570 75 D HA -0.057 4.582 4.640 -0.003 0.000 0.243 75 D C 1.371 177.650 176.300 -0.036 0.000 1.171 75 D CA 1.242 55.230 54.000 -0.021 0.000 0.879 75 D CB 1.324 42.148 40.800 0.041 0.000 1.143 75 D HN 0.671 nan 8.370 nan 0.000 0.511 76 S N 2.164 117.845 115.700 -0.031 0.000 2.575 76 S HA -0.029 4.439 4.470 -0.003 0.000 0.215 76 S C 0.504 175.060 174.600 -0.073 0.000 0.966 76 S CA -0.609 57.567 58.200 -0.039 0.000 0.911 76 S CB 0.326 63.519 63.200 -0.012 0.000 0.780 76 S HN 0.420 nan 8.310 nan 0.000 0.514 77 D N 1.167 121.475 120.400 -0.155 0.000 2.339 77 D HA 0.099 4.737 4.640 -0.003 0.000 0.256 77 D C 0.585 176.743 176.300 -0.236 0.000 1.214 77 D CA -0.454 53.373 54.000 -0.289 0.000 0.877 77 D CB 0.393 40.757 40.800 -0.725 0.000 1.111 77 D HN 0.280 nan 8.370 nan 0.000 0.478 78 Y N 3.269 123.450 120.300 -0.198 0.000 2.193 78 Y HA -0.208 4.338 4.550 -0.007 0.000 0.285 78 Y C 2.211 178.009 175.900 -0.170 0.000 1.166 78 Y CA 2.204 60.228 58.100 -0.126 0.000 1.181 78 Y CB 0.049 38.464 38.460 -0.075 0.000 0.976 78 Y HN 0.563 nan 8.280 nan 0.000 0.520 79 G N -2.073 106.606 108.800 -0.202 0.000 2.535 79 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.218 79 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.218 79 G C 0.908 175.538 174.900 -0.449 0.000 1.122 79 G CA 0.875 45.806 45.100 -0.283 0.000 0.769 79 G HN 0.659 nan 8.290 nan 0.000 0.549 80 H N -1.049 117.757 119.070 -0.440 0.000 2.529 80 H HA 0.119 4.674 4.556 -0.002 0.000 0.277 80 H C 0.542 175.690 175.328 -0.300 0.000 1.004 80 H CA -0.321 55.504 56.048 -0.371 0.000 1.167 80 H CB 0.367 30.024 29.762 -0.175 0.000 1.445 80 H HN 0.358 nan 8.280 nan 0.000 0.554 81 H N -0.693 118.297 119.070 -0.134 0.000 2.992 81 H HA -0.148 4.409 4.556 0.001 0.000 0.266 81 H C 0.796 176.027 175.328 -0.161 0.000 1.200 81 H CA 0.910 56.834 56.048 -0.206 0.000 1.135 81 H CB -1.823 27.875 29.762 -0.107 0.000 1.282 81 H HN 0.331 nan 8.280 nan 0.000 0.351 82 S N -0.228 115.429 115.700 -0.071 0.000 2.754 82 S HA 0.415 4.883 4.470 -0.003 0.000 0.247 82 S C 0.147 174.702 174.600 -0.076 0.000 1.031 82 S CA -0.017 58.152 58.200 -0.052 0.000 1.014 82 S CB 0.332 63.510 63.200 -0.037 0.000 0.918 82 S HN 0.173 nan 8.310 nan 0.000 0.519 83 V N 2.592 122.442 119.914 -0.108 0.000 2.604 83 V HA 0.510 4.628 4.120 -0.003 0.000 0.305 83 V C 0.630 176.769 176.094 0.074 0.000 1.043 83 V CA -0.825 61.458 62.300 -0.028 0.000 0.888 83 V CB 1.569 33.438 31.823 0.077 0.000 0.995 83 V HN 0.517 nan 8.190 nan 0.000 0.429 84 T N 0.330 114.927 114.554 0.070 0.000 2.788 84 T HA 0.514 4.863 4.350 -0.003 0.000 0.280 84 T C -0.456 174.397 174.700 0.256 0.000 0.984 84 T CA -0.319 61.867 62.100 0.143 0.000 0.972 84 T CB 1.197 70.084 68.868 0.032 0.000 1.039 84 T HN 0.777 nan 8.240 nan 0.000 0.530 85 H N 0.272 119.436 119.070 0.157 0.000 3.154 85 H HA 0.313 4.868 4.556 -0.003 0.000 0.330 85 H C -0.392 174.965 175.328 0.048 0.000 1.033 85 H CA -0.264 55.841 56.048 0.095 0.000 1.393 85 H CB 1.570 31.438 29.762 0.178 0.000 1.951 85 H HN 1.116 nan 8.280 nan 0.000 0.466 86 T N 1.566 116.205 114.554 0.142 0.000 2.880 86 T HA 0.360 4.708 4.350 -0.003 0.000 0.279 86 T C 0.640 175.438 174.700 0.163 0.000 0.990 86 T CA -0.919 61.231 62.100 0.084 0.000 0.938 86 T CB 0.926 69.761 68.868 -0.056 0.000 1.206 86 T HN 0.406 nan 8.240 nan 0.000 0.573 87 N N -0.102 118.638 118.700 0.066 0.000 2.381 87 N HA 0.166 4.904 4.740 -0.003 0.000 0.241 87 N C -0.626 174.951 175.510 0.111 0.000 1.279 87 N CA -0.301 52.816 53.050 0.110 0.000 0.896 87 N CB -0.327 38.199 38.487 0.064 0.000 1.118 87 N HN 0.562 nan 8.380 nan 0.000 0.438 88 F N 1.168 121.166 119.950 0.081 0.000 2.506 88 F HA 0.032 4.556 4.527 -0.004 0.000 0.369 88 F C 1.292 177.115 175.800 0.038 0.000 1.114 88 F CA 0.331 58.371 58.000 0.067 0.000 1.121 88 F CB -0.121 38.919 39.000 0.067 0.000 1.104 88 F HN 0.424 nan 8.300 nan 0.000 0.564 89 E N 0.986 121.269 120.200 0.138 0.000 2.454 89 E HA 0.368 4.717 4.350 -0.003 0.000 0.279 89 E C -1.827 174.824 176.600 0.085 0.000 1.029 89 E CA -1.253 55.208 56.400 0.102 0.000 0.831 89 E CB 1.157 30.894 29.700 0.062 0.000 1.405 89 E HN 0.099 nan 8.360 nan 0.000 0.463 90 D N 1.034 121.485 120.400 0.085 0.000 2.304 90 D HA 0.212 4.851 4.640 -0.003 0.000 0.250 90 D C -0.328 176.036 176.300 0.107 0.000 1.107 90 D CA 0.040 54.094 54.000 0.090 0.000 0.885 90 D CB 0.350 41.202 40.800 0.085 0.000 1.192 90 D HN 0.503 nan 8.370 nan 0.000 0.436 91 N N 0.012 118.785 118.700 0.122 0.000 2.738 91 N HA -0.175 4.564 4.740 -0.003 0.000 0.249 91 N C -0.483 175.152 175.510 0.209 0.000 1.047 91 N CA 0.725 53.877 53.050 0.171 0.000 0.707 91 N CB -1.434 37.158 38.487 0.176 0.000 0.937 91 N HN 0.567 nan 8.380 nan 0.000 0.545 92 A N 0.317 123.210 122.820 0.122 0.000 2.531 92 A HA 0.339 4.657 4.320 -0.003 0.000 0.236 92 A C 0.718 178.408 177.584 0.177 0.000 1.062 92 A CA 0.366 52.429 52.037 0.044 0.000 0.760 92 A CB 0.276 19.262 19.000 -0.022 0.000 0.995 92 A HN 0.516 nan 8.150 nan 0.000 0.501 93 W N 0.375 121.732 121.300 0.094 0.000 3.083 93 W HA 0.637 5.295 4.660 -0.003 0.000 0.333 93 W C -1.849 174.784 176.519 0.191 0.000 1.217 93 W CA -1.455 55.967 57.345 0.127 0.000 1.170 93 W CB 0.828 30.341 29.460 0.089 0.000 1.437 93 W HN 0.817 nan 8.180 nan 0.000 0.557 94 W N 3.272 124.810 121.300 0.397 0.000 3.032 94 W HA 0.535 5.197 4.660 0.003 0.000 0.335 94 W C -1.645 175.111 176.519 0.395 0.000 1.154 94 W CA -0.707 56.804 57.345 0.276 0.000 1.204 94 W CB 2.258 31.771 29.460 0.087 0.000 1.416 94 W HN 0.594 nan 8.180 nan 0.000 0.521 95 Q N 4.338 123.749 119.800 -0.649 0.000 2.340 95 Q HA 0.612 4.950 4.340 -0.003 0.000 0.276 95 Q C -2.299 173.046 176.000 -1.091 0.000 1.048 95 Q CA -0.847 54.613 55.803 -0.573 0.000 0.832 95 Q CB 2.737 31.416 28.738 -0.099 0.000 1.373 95 Q HN 0.519 nan 8.270 nan 0.000 0.409 96 V N 2.590 122.093 119.914 -0.685 0.000 2.555 96 V HA 0.439 4.557 4.120 -0.003 0.000 0.302 96 V C -1.440 174.595 176.094 -0.098 0.000 1.038 96 V CA -0.469 61.611 62.300 -0.367 0.000 0.887 96 V CB 1.926 33.680 31.823 -0.115 0.000 0.991 96 V HN 0.910 nan 8.190 nan 0.000 0.434 97 D N 4.846 125.194 120.400 -0.087 0.000 2.359 97 D HA 0.278 4.916 4.640 -0.003 0.000 0.230 97 D C 1.005 177.168 176.300 -0.229 0.000 1.118 97 D CA -0.087 53.781 54.000 -0.220 0.000 0.844 97 D CB 1.324 42.051 40.800 -0.121 0.000 1.059 97 D HN 0.553 nan 8.370 nan 0.000 0.493 98 L N 3.191 124.246 121.223 -0.280 0.000 2.456 98 L HA 0.074 4.412 4.340 -0.003 0.000 0.224 98 L C 1.945 178.708 176.870 -0.179 0.000 1.148 98 L CA 0.817 55.544 54.840 -0.187 0.000 0.825 98 L CB -0.329 41.633 42.059 -0.163 0.000 0.937 98 L HN 0.778 nan 8.230 nan 0.000 0.450 99 G N 0.403 109.058 108.800 -0.242 0.000 2.241 99 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.244 99 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.244 99 G C 0.291 175.100 174.900 -0.152 0.000 0.998 99 G CA 0.475 45.473 45.100 -0.169 0.000 0.621 99 G HN 0.491 nan 8.290 nan 0.000 0.519 100 K N -1.161 119.141 120.400 -0.162 0.000 2.617 100 K HA 0.594 4.912 4.320 -0.003 0.000 0.293 100 K C -1.041 175.482 176.600 -0.128 0.000 1.034 100 K CA -0.564 55.650 56.287 -0.122 0.000 0.884 100 K CB 0.383 32.838 32.500 -0.076 0.000 1.541 100 K HN 0.061 nan 8.250 nan 0.000 0.409 101 T N 1.870 116.370 114.554 -0.089 0.000 2.814 101 T HA 0.201 4.549 4.350 -0.003 0.000 0.297 101 T C -0.713 173.956 174.700 -0.052 0.000 0.956 101 T CA -0.239 61.818 62.100 -0.072 0.000 1.123 101 T CB 0.403 69.245 68.868 -0.044 0.000 0.902 101 T HN 0.314 nan 8.240 nan 0.000 0.528 102 E N 2.417 122.586 120.200 -0.051 0.000 2.288 102 E HA 0.222 4.570 4.350 -0.003 0.000 0.268 102 E C -0.422 176.171 176.600 -0.012 0.000 0.885 102 E CA -0.829 55.553 56.400 -0.029 0.000 0.767 102 E CB 1.705 31.384 29.700 -0.035 0.000 1.220 102 E HN 0.446 nan 8.360 nan 0.000 0.427 103 N N 1.893 120.599 118.700 0.011 0.000 2.415 103 N HA 0.106 4.845 4.740 -0.003 0.000 0.250 103 N C -0.988 174.555 175.510 0.056 0.000 1.127 103 N CA 0.016 53.085 53.050 0.031 0.000 0.945 103 N CB 0.559 39.071 38.487 0.041 0.000 1.196 103 N HN 0.108 nan 8.380 nan 0.000 0.499 104 V N 2.674 122.620 119.914 0.053 0.000 2.407 104 V HA 0.370 4.489 4.120 -0.003 0.000 0.278 104 V C 1.330 177.531 176.094 0.179 0.000 1.037 104 V CA -0.321 62.032 62.300 0.087 0.000 0.900 104 V CB 1.511 33.336 31.823 0.003 0.000 0.983 104 V HN 0.780 nan 8.190 nan 0.000 0.459 105 G N 3.962 112.903 108.800 0.235 0.000 2.781 105 G HA2 0.182 4.140 3.960 -0.003 0.000 0.208 105 G HA3 0.182 4.140 3.960 -0.003 0.000 0.208 105 G C 0.381 175.501 174.900 0.367 0.000 1.099 105 G CA 0.029 45.313 45.100 0.306 0.000 0.776 105 G HN 0.499 nan 8.290 nan 0.000 0.532 106 K N 0.423 121.017 120.400 0.323 0.000 2.525 106 K HA 0.561 4.879 4.320 -0.003 0.000 0.254 106 K C -1.979 174.779 176.600 0.263 0.000 0.934 106 K CA -0.406 55.992 56.287 0.186 0.000 0.802 106 K CB 2.948 35.491 32.500 0.071 0.000 1.295 106 K HN -0.108 nan 8.250 nan 0.000 0.433 107 V N 3.623 123.640 119.914 0.173 0.000 2.540 107 V HA 0.426 4.544 4.120 -0.003 0.000 0.302 107 V C -0.707 175.416 176.094 0.047 0.000 1.035 107 V CA -0.837 61.574 62.300 0.183 0.000 0.873 107 V CB 1.762 33.774 31.823 0.315 0.000 0.992 107 V HN 0.680 nan 8.190 nan 0.000 0.428 108 K N 4.993 125.442 120.400 0.083 0.000 2.413 108 K HA 0.660 4.978 4.320 -0.003 0.000 0.257 108 K C -1.343 175.218 176.600 -0.066 0.000 0.946 108 K CA -0.591 55.671 56.287 -0.041 0.000 0.823 108 K CB 1.260 33.794 32.500 0.056 0.000 1.109 108 K HN 0.611 nan 8.250 nan 0.000 0.427 109 L N 4.808 125.911 121.223 -0.200 0.000 2.307 109 L HA 0.405 4.744 4.340 -0.003 0.000 0.282 109 L C -0.816 175.872 176.870 -0.303 0.000 1.051 109 L CA -0.996 53.736 54.840 -0.181 0.000 0.804 109 L CB 0.735 42.664 42.059 -0.216 0.000 1.197 109 L HN 0.593 nan 8.230 nan 0.000 0.431 110 Y N 1.502 121.707 120.300 -0.159 0.000 2.328 110 Y HA 0.269 4.814 4.550 -0.008 0.000 0.337 110 Y C 0.476 176.279 175.900 -0.162 0.000 0.966 110 Y CA -0.642 57.379 58.100 -0.132 0.000 1.136 110 Y CB 1.373 39.772 38.460 -0.102 0.000 1.170 110 Y HN 0.544 nan 8.280 nan 0.000 0.470 111 N N 2.554 121.231 118.700 -0.039 0.000 2.467 111 N HA 0.126 4.864 4.740 -0.003 0.000 0.262 111 N C -0.254 175.223 175.510 -0.054 0.000 1.234 111 N CA -0.510 52.487 53.050 -0.088 0.000 0.952 111 N CB 0.691 39.118 38.487 -0.099 0.000 1.158 111 N HN 0.685 nan 8.380 nan 0.000 0.463 112 R N 0.223 120.674 120.500 -0.081 0.000 2.623 112 R HA 0.193 4.532 4.340 -0.003 0.000 0.271 112 R C 0.779 177.049 176.300 -0.049 0.000 1.043 112 R CA 0.485 56.553 56.100 -0.055 0.000 1.083 112 R CB 0.081 30.340 30.300 -0.069 0.000 0.974 112 R HN 0.719 nan 8.270 nan 0.000 0.436 113 G N 3.107 111.883 108.800 -0.040 0.000 2.944 113 G HA2 -0.041 3.917 3.960 -0.003 0.000 0.223 113 G HA3 -0.041 3.917 3.960 -0.003 0.000 0.223 113 G C -0.246 174.626 174.900 -0.046 0.000 1.071 113 G CA -0.061 45.016 45.100 -0.040 0.000 0.806 113 G HN 0.813 nan 8.290 nan 0.000 0.538 114 D N -0.590 119.778 120.400 -0.053 0.000 2.437 114 D HA 0.402 5.040 4.640 -0.003 0.000 0.259 114 D C 1.138 177.408 176.300 -0.050 0.000 1.118 114 D CA 0.035 54.001 54.000 -0.056 0.000 1.017 114 D CB 1.171 41.927 40.800 -0.073 0.000 1.120 114 D HN 0.480 nan 8.370 nan 0.000 0.541 115 G N 0.533 109.304 108.800 -0.047 0.000 2.189 115 G HA2 -0.407 3.551 3.960 -0.003 0.000 0.267 115 G HA3 -0.407 3.551 3.960 -0.003 0.000 0.267 115 G C 0.504 175.381 174.900 -0.037 0.000 0.975 115 G CA 0.576 45.648 45.100 -0.047 0.000 0.644 115 G HN 0.904 nan 8.290 nan 0.000 0.537 116 N N -2.308 116.372 118.700 -0.034 0.000 2.725 116 N HA -0.180 4.559 4.740 -0.003 0.000 0.251 116 N C 0.786 176.280 175.510 -0.026 0.000 1.031 116 N CA 1.636 54.670 53.050 -0.025 0.000 0.720 116 N CB -0.813 37.665 38.487 -0.016 0.000 0.930 116 N HN 1.583 nan 8.380 nan 0.000 0.543 117 V N -4.431 115.458 119.914 -0.041 0.000 3.017 117 V HA 0.659 4.777 4.120 -0.003 0.000 0.354 117 V C 1.381 177.435 176.094 -0.068 0.000 1.389 117 V CA 0.213 62.483 62.300 -0.049 0.000 1.163 117 V CB 0.524 32.307 31.823 -0.066 0.000 1.178 117 V HN 0.274 nan 8.190 nan 0.000 0.547 118 A N 2.439 125.227 122.820 -0.054 0.000 1.972 118 A HA -0.214 4.105 4.320 -0.003 0.000 0.219 118 A C 1.941 179.495 177.584 -0.050 0.000 1.169 118 A CA 2.242 54.244 52.037 -0.058 0.000 0.635 118 A CB -0.885 18.090 19.000 -0.041 0.000 0.810 118 A HN 0.947 nan 8.150 nan 0.000 0.446 119 N N -1.187 117.497 118.700 -0.028 0.000 2.571 119 N HA -0.090 4.649 4.740 -0.003 0.000 0.189 119 N C 1.436 176.941 175.510 -0.009 0.000 1.154 119 N CA 0.319 53.367 53.050 -0.004 0.000 0.907 119 N CB -0.212 38.283 38.487 0.012 0.000 0.977 119 N HN 0.470 nan 8.380 nan 0.000 0.449 120 R N -0.187 120.281 120.500 -0.053 0.000 2.148 120 R HA -0.001 4.337 4.340 -0.003 0.000 0.227 120 R C 0.237 176.488 176.300 -0.082 0.000 1.103 120 R CA 0.478 56.529 56.100 -0.081 0.000 0.983 120 R CB -0.132 30.070 30.300 -0.163 0.000 0.874 120 R HN 0.238 nan 8.270 nan 0.000 0.451 121 L N 1.641 122.803 121.223 -0.102 0.000 2.389 121 L HA 0.148 4.487 4.340 -0.003 0.000 0.265 121 L C -0.695 176.221 176.870 0.076 0.000 1.167 121 L CA 0.185 54.930 54.840 -0.158 0.000 1.045 121 L CB 0.264 42.141 42.059 -0.303 0.000 1.351 121 L HN 0.035 nan 8.230 nan 0.000 0.419 122 S N 1.558 117.406 115.700 0.247 0.000 2.565 122 S HA 0.441 4.909 4.470 -0.003 0.000 0.269 122 S C -0.287 174.523 174.600 0.350 0.000 1.153 122 S CA -0.923 57.485 58.200 0.346 0.000 0.835 122 S CB 1.091 64.387 63.200 0.161 0.000 1.122 122 S HN 0.477 nan 8.310 nan 0.000 0.462 123 N N 0.384 119.201 118.700 0.195 0.000 2.642 123 N HA -0.163 4.575 4.740 -0.003 0.000 0.269 123 N C -0.713 174.951 175.510 0.257 0.000 1.073 123 N CA 1.296 54.450 53.050 0.173 0.000 0.748 123 N CB -1.835 36.774 38.487 0.204 0.000 0.894 123 N HN 0.999 nan 8.380 nan 0.000 0.548 124 F N -1.088 118.880 119.950 0.029 0.000 2.643 124 F HA 0.766 5.290 4.527 -0.005 0.000 0.314 124 F C -0.471 175.410 175.800 0.135 0.000 1.096 124 F CA -1.322 56.744 58.000 0.110 0.000 0.953 124 F CB 1.185 40.246 39.000 0.101 0.000 1.345 124 F HN -0.135 nan 8.300 nan 0.000 0.468 125 D N 1.143 121.772 120.400 0.382 0.000 2.269 125 D HA 0.579 5.217 4.640 -0.003 0.000 0.244 125 D C -0.979 175.619 176.300 0.498 0.000 0.992 125 D CA -0.332 53.855 54.000 0.312 0.000 0.894 125 D CB 2.627 43.577 40.800 0.251 0.000 1.248 125 D HN 0.464 nan 8.370 nan 0.000 0.468 126 V N 1.691 121.899 119.914 0.490 0.000 2.384 126 V HA 0.442 4.560 4.120 -0.003 0.000 0.287 126 V C 0.016 176.386 176.094 0.461 0.000 1.020 126 V CA -0.695 61.917 62.300 0.519 0.000 0.850 126 V CB 1.652 33.842 31.823 0.612 0.000 0.987 126 V HN 0.269 nan 8.190 nan 0.000 0.436 127 V N 5.755 125.856 119.914 0.311 0.000 2.680 127 V HA 0.586 4.704 4.120 -0.003 0.000 0.309 127 V C -0.764 175.351 176.094 0.036 0.000 1.052 127 V CA -0.786 61.618 62.300 0.173 0.000 0.908 127 V CB 2.077 33.967 31.823 0.111 0.000 1.001 127 V HN 0.541 nan 8.190 nan 0.000 0.431 128 L N 4.710 125.889 121.223 -0.072 0.000 2.356 128 L HA 0.677 5.015 4.340 -0.003 0.000 0.277 128 L C -0.562 176.272 176.870 -0.060 0.000 0.996 128 L CA -0.088 54.652 54.840 -0.167 0.000 0.822 128 L CB 1.538 43.345 42.059 -0.420 0.000 1.256 128 L HN 0.513 nan 8.230 nan 0.000 0.413 129 L N 3.150 124.373 121.223 -0.000 0.000 2.354 129 L HA 0.595 4.933 4.340 -0.003 0.000 0.269 129 L C 0.371 177.296 176.870 0.091 0.000 1.005 129 L CA -0.792 54.069 54.840 0.034 0.000 0.819 129 L CB 1.745 43.810 42.059 0.010 0.000 1.311 129 L HN 0.708 nan 8.230 nan 0.000 0.423 130 N N 0.140 118.877 118.700 0.062 0.000 2.328 130 N HA 0.040 4.779 4.740 -0.003 0.000 0.277 130 N C 0.479 176.075 175.510 0.143 0.000 1.286 130 N CA -0.689 52.399 53.050 0.064 0.000 0.949 130 N CB 1.002 39.505 38.487 0.027 0.000 1.136 130 N HN 0.754 nan 8.380 nan 0.000 0.550 131 E N -0.653 119.603 120.200 0.094 0.000 2.150 131 E HA -0.137 4.211 4.350 -0.003 0.000 0.193 131 E C 1.620 178.307 176.600 0.146 0.000 0.985 131 E CA 0.949 57.429 56.400 0.133 0.000 0.814 131 E CB -0.225 29.502 29.700 0.045 0.000 0.752 131 E HN 0.687 nan 8.360 nan 0.000 0.466 132 A N 0.470 123.330 122.820 0.067 0.000 2.235 132 A HA 0.000 4.318 4.320 -0.003 0.000 0.208 132 A C 0.503 178.073 177.584 -0.023 0.000 1.172 132 A CA 0.498 52.547 52.037 0.020 0.000 0.786 132 A CB -0.213 18.789 19.000 0.003 0.000 0.804 132 A HN 0.263 nan 8.150 nan 0.000 0.479 133 K N -1.129 119.259 120.400 -0.019 0.000 3.230 133 K HA -0.183 4.135 4.320 -0.003 0.000 0.285 133 K C -0.523 176.012 176.600 -0.109 0.000 1.196 133 K CA 0.981 57.181 56.287 -0.146 0.000 0.838 133 K CB -1.579 30.743 32.500 -0.296 0.000 1.262 133 K HN 0.805 nan 8.250 nan 0.000 0.492 134 Q N 0.970 120.740 119.800 -0.050 0.000 2.230 134 Q HA 0.219 4.558 4.340 -0.003 0.000 0.248 134 Q C -0.008 175.973 176.000 -0.030 0.000 0.915 134 Q CA -0.528 55.249 55.803 -0.042 0.000 0.900 134 Q CB 1.368 30.092 28.738 -0.024 0.000 1.229 134 Q HN 0.147 nan 8.270 nan 0.000 0.439 135 E N 1.313 121.495 120.200 -0.029 0.000 2.366 135 E HA 0.026 4.375 4.350 -0.003 0.000 0.266 135 E C 0.243 176.842 176.600 -0.001 0.000 1.015 135 E CA -0.155 56.236 56.400 -0.015 0.000 0.906 135 E CB 0.744 30.440 29.700 -0.007 0.000 0.979 135 E HN 0.579 nan 8.360 nan 0.000 0.443 136 V N 1.262 121.174 119.914 -0.002 0.000 3.635 136 V HA 0.582 4.700 4.120 -0.003 0.000 0.266 136 V C 0.324 176.438 176.094 0.032 0.000 1.316 136 V CA 0.478 62.783 62.300 0.008 0.000 1.060 136 V CB 0.130 31.950 31.823 -0.004 0.000 0.820 136 V HN 0.582 nan 8.190 nan 0.000 0.447 137 A N 0.355 123.198 122.820 0.038 0.000 2.612 137 A HA 0.897 5.215 4.320 -0.003 0.000 0.293 137 A C -0.758 176.943 177.584 0.195 0.000 1.075 137 A CA -0.740 51.383 52.037 0.143 0.000 0.680 137 A CB 1.891 21.026 19.000 0.226 0.000 1.279 137 A HN 0.439 nan 8.150 nan 0.000 0.411 138 R N 0.828 121.497 120.500 0.282 0.000 2.560 138 R HA 0.487 4.825 4.340 -0.003 0.000 0.267 138 R C -1.885 174.531 176.300 0.193 0.000 1.150 138 R CA -0.178 56.070 56.100 0.247 0.000 0.997 138 R CB 1.445 31.825 30.300 0.133 0.000 1.250 138 R HN 0.850 nan 8.270 nan 0.000 0.433 139 Q N 2.305 122.212 119.800 0.177 0.000 2.356 139 Q HA 0.251 4.589 4.340 -0.003 0.000 0.270 139 Q C -1.456 174.396 176.000 -0.246 0.000 1.058 139 Q CA -1.054 54.693 55.803 -0.094 0.000 0.802 139 Q CB 2.735 31.363 28.738 -0.183 0.000 1.303 139 Q HN 0.571 nan 8.270 nan 0.000 0.444 140 H N 1.354 120.097 119.070 -0.544 0.000 2.472 140 H HA 0.579 5.134 4.556 -0.001 0.000 0.335 140 H C -1.593 173.083 175.328 -1.087 0.000 1.136 140 H CA -0.242 55.474 56.048 -0.553 0.000 1.264 140 H CB 0.597 30.171 29.762 -0.314 0.000 1.486 140 H HN 0.393 nan 8.280 nan 0.000 0.517 141 F N 2.495 121.638 119.950 -1.344 0.000 2.569 141 F HA 0.193 4.720 4.527 -0.000 0.000 0.312 141 F C 0.648 175.832 175.800 -1.026 0.000 1.109 141 F CA -0.812 56.565 58.000 -1.037 0.000 0.919 141 F CB 2.048 40.412 39.000 -1.060 0.000 1.211 141 F HN 0.586 nan 8.300 nan 0.000 0.446 142 D N 0.284 120.502 120.400 -0.303 0.000 2.162 142 D HA 0.007 4.645 4.640 -0.003 0.000 0.203 142 D C 0.561 176.859 176.300 -0.003 0.000 0.967 142 D CA 1.198 55.148 54.000 -0.082 0.000 0.840 142 D CB 0.506 41.327 40.800 0.035 0.000 0.972 142 D HN 0.315 nan 8.370 nan 0.000 0.482 143 S N -1.615 114.104 115.700 0.032 0.000 2.587 143 S HA 0.316 4.784 4.470 -0.003 0.000 0.269 143 S C -0.561 174.101 174.600 0.103 0.000 1.154 143 S CA -0.600 57.657 58.200 0.096 0.000 0.824 143 S CB 0.719 63.956 63.200 0.061 0.000 1.118 143 S HN -0.110 nan 8.310 nan 0.000 0.462 144 L N 2.697 123.975 121.223 0.093 0.000 2.585 144 L HA 0.476 4.814 4.340 -0.003 0.000 0.226 144 L C 0.603 177.480 176.870 0.011 0.000 1.113 144 L CA 0.585 55.444 54.840 0.032 0.000 0.876 144 L CB -0.554 41.506 42.059 0.002 0.000 1.072 144 L HN 0.772 nan 8.230 nan 0.000 0.468 145 N N 0.278 118.992 118.700 0.023 0.000 2.754 145 N HA -0.214 4.524 4.740 -0.003 0.000 0.248 145 N C 1.200 176.713 175.510 0.004 0.000 1.093 145 N CA 0.905 53.964 53.050 0.015 0.000 0.699 145 N CB -1.418 37.077 38.487 0.013 0.000 1.016 145 N HN 0.494 nan 8.380 nan 0.000 0.552 146 G N -1.173 107.627 108.800 0.000 0.000 2.245 146 G HA2 -0.393 3.565 3.960 -0.003 0.000 0.264 146 G HA3 -0.393 3.565 3.960 -0.003 0.000 0.264 146 G C 0.218 175.108 174.900 -0.016 0.000 0.985 146 G CA 1.012 46.107 45.100 -0.008 0.000 0.625 146 G HN 0.413 nan 8.290 nan 0.000 0.536 147 K N 0.559 120.946 120.400 -0.022 0.000 2.436 147 K HA 0.486 4.804 4.320 -0.003 0.000 0.275 147 K C 1.521 178.092 176.600 -0.048 0.000 0.999 147 K CA 0.434 56.700 56.287 -0.035 0.000 0.980 147 K CB 0.712 33.184 32.500 -0.047 0.000 0.919 147 K HN 0.506 nan 8.250 nan 0.000 0.484 148 A N 2.302 125.095 122.820 -0.044 0.000 2.119 148 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 148 A C 0.535 178.066 177.584 -0.089 0.000 1.153 148 A CA 1.066 53.081 52.037 -0.038 0.000 0.692 148 A CB -0.234 18.767 19.000 0.002 0.000 0.799 148 A HN 0.797 nan 8.150 nan 0.000 0.458 149 E N -1.743 118.362 120.200 -0.158 0.000 2.413 149 E HA 0.631 4.979 4.350 -0.003 0.000 0.277 149 E C -1.708 174.734 176.600 -0.264 0.000 0.958 149 E CA -1.022 55.191 56.400 -0.312 0.000 0.779 149 E CB 1.133 30.509 29.700 -0.540 0.000 1.278 149 E HN 0.106 nan 8.360 nan 0.000 0.456 150 L N 0.546 121.578 121.223 -0.319 0.000 2.438 150 L HA 0.421 4.759 4.340 -0.003 0.000 0.270 150 L C -1.309 175.369 176.870 -0.321 0.000 0.972 150 L CA -0.245 54.421 54.840 -0.289 0.000 0.831 150 L CB 1.977 43.847 42.059 -0.314 0.000 1.273 150 L HN 0.627 nan 8.230 nan 0.000 0.405 151 E N 4.239 124.266 120.200 -0.288 0.000 2.146 151 E HA 0.472 4.820 4.350 -0.003 0.000 0.282 151 E C -1.166 175.176 176.600 -0.429 0.000 0.989 151 E CA -0.628 55.545 56.400 -0.380 0.000 0.799 151 E CB 1.937 31.424 29.700 -0.354 0.000 1.088 151 E HN 0.425 nan 8.360 nan 0.000 0.397 152 V N 4.750 124.401 119.914 -0.439 0.000 2.370 152 V HA 0.317 4.435 4.120 -0.003 0.000 0.283 152 V C -0.623 175.207 176.094 -0.440 0.000 1.023 152 V CA -0.690 61.420 62.300 -0.318 0.000 0.857 152 V CB 0.357 32.090 31.823 -0.150 0.000 0.985 152 V HN 0.520 nan 8.190 nan 0.000 0.443 153 F N 4.677 124.541 119.950 -0.143 0.000 2.415 153 F HA 0.659 5.184 4.527 -0.004 0.000 0.348 153 F C -0.151 175.530 175.800 -0.198 0.000 1.119 153 F CA -0.466 57.493 58.000 -0.069 0.000 1.069 153 F CB 1.157 40.144 39.000 -0.021 0.000 1.124 153 F HN 0.290 nan 8.300 nan 0.000 0.472 154 F N 0.515 120.611 119.950 0.244 0.000 2.492 154 F HA 0.394 4.919 4.527 -0.003 0.000 0.327 154 F C 0.555 176.448 175.800 0.155 0.000 1.079 154 F CA -0.926 57.177 58.000 0.172 0.000 0.967 154 F CB 1.821 40.901 39.000 0.134 0.000 1.169 154 F HN 0.212 nan 8.300 nan 0.000 0.472 155 T N 2.908 117.645 114.554 0.305 0.000 3.414 155 T HA 0.421 4.770 4.350 -0.003 0.000 0.304 155 T C 0.368 175.170 174.700 0.169 0.000 1.241 155 T CA 0.075 62.288 62.100 0.190 0.000 1.076 155 T CB -0.312 68.633 68.868 0.130 0.000 1.134 155 T HN 0.901 nan 8.240 nan 0.000 0.759 156 A N 2.711 125.632 122.820 0.169 0.000 2.466 156 A HA -0.164 4.154 4.320 -0.003 0.000 0.295 156 A C 0.458 178.100 177.584 0.097 0.000 1.465 156 A CA 0.482 52.592 52.037 0.121 0.000 0.744 156 A CB -1.155 17.898 19.000 0.088 0.000 1.098 156 A HN 0.505 nan 8.150 nan 0.000 0.402 157 K N 1.435 121.895 120.400 0.100 0.000 2.227 157 K HA 0.297 4.615 4.320 -0.003 0.000 0.280 157 K C -0.502 176.100 176.600 0.004 0.000 1.041 157 K CA -0.470 55.844 56.287 0.045 0.000 0.905 157 K CB 0.841 33.347 32.500 0.009 0.000 1.068 157 K HN 0.471 nan 8.250 nan 0.000 0.470 158 D N 2.237 122.639 120.400 0.003 0.000 2.352 158 D HA 0.288 4.926 4.640 -0.003 0.000 0.245 158 D C -0.390 175.894 176.300 -0.027 0.000 1.224 158 D CA 0.143 54.138 54.000 -0.009 0.000 0.879 158 D CB 1.001 41.801 40.800 0.001 0.000 1.057 158 D HN 0.459 nan 8.370 nan 0.000 0.491 159 A N 2.719 125.511 122.820 -0.046 0.000 2.515 159 A HA 0.435 4.753 4.320 -0.003 0.000 0.298 159 A C 0.667 178.203 177.584 -0.080 0.000 1.059 159 A CA -0.773 51.230 52.037 -0.057 0.000 0.698 159 A CB 2.034 20.975 19.000 -0.098 0.000 1.289 159 A HN 0.467 nan 8.150 nan 0.000 0.404 160 R N 0.045 120.492 120.500 -0.087 0.000 2.206 160 R HA 0.256 4.595 4.340 -0.003 0.000 0.198 160 R C -0.877 175.168 176.300 -0.425 0.000 0.986 160 R CA 0.815 56.755 56.100 -0.267 0.000 1.029 160 R CB 0.134 30.225 30.300 -0.348 0.000 0.966 160 R HN 0.685 nan 8.270 nan 0.000 0.487 161 Y N -0.383 119.867 120.300 -0.083 0.000 2.446 161 Y HA 0.487 5.035 4.550 -0.004 0.000 0.345 161 Y C -0.725 175.124 175.900 -0.085 0.000 0.984 161 Y CA -1.138 56.907 58.100 -0.092 0.000 1.058 161 Y CB 2.366 40.760 38.460 -0.109 0.000 1.220 161 Y HN -0.343 nan 8.280 nan 0.000 0.455 162 V N 3.256 123.230 119.914 0.099 0.000 2.448 162 V HA 0.476 4.595 4.120 -0.003 0.000 0.295 162 V C -0.565 175.625 176.094 0.160 0.000 1.025 162 V CA -1.133 61.229 62.300 0.105 0.000 0.859 162 V CB 1.573 33.477 31.823 0.134 0.000 0.988 162 V HN 0.673 nan 8.190 nan 0.000 0.431 163 K N 3.233 123.743 120.400 0.184 0.000 2.371 163 K HA 0.814 5.133 4.320 -0.003 0.000 0.251 163 K C -1.610 175.197 176.600 0.345 0.000 0.934 163 K CA -0.552 55.872 56.287 0.229 0.000 0.798 163 K CB 2.349 34.897 32.500 0.080 0.000 1.204 163 K HN 0.461 nan 8.250 nan 0.000 0.427 164 V N 3.147 123.332 119.914 0.452 0.000 2.459 164 V HA 0.381 4.499 4.120 -0.003 0.000 0.295 164 V C -0.882 175.442 176.094 0.383 0.000 1.029 164 V CA -0.675 61.858 62.300 0.389 0.000 0.874 164 V CB 1.602 33.589 31.823 0.273 0.000 0.985 164 V HN 0.811 nan 8.190 nan 0.000 0.438 165 E N 4.406 124.823 120.200 0.362 0.000 2.244 165 E HA 0.505 4.853 4.350 -0.003 0.000 0.260 165 E C -1.162 175.636 176.600 0.331 0.000 0.884 165 E CA -0.573 56.030 56.400 0.339 0.000 0.777 165 E CB 2.208 32.070 29.700 0.271 0.000 1.197 165 E HN 0.536 nan 8.360 nan 0.000 0.416 166 L N 2.679 124.063 121.223 0.267 0.000 2.436 166 L HA 0.268 4.607 4.340 -0.003 0.000 0.265 166 L C 0.877 177.878 176.870 0.219 0.000 1.168 166 L CA 0.066 55.051 54.840 0.242 0.000 0.815 166 L CB 0.535 42.681 42.059 0.144 0.000 1.109 166 L HN 0.482 nan 8.230 nan 0.000 0.462 167 K N -0.052 120.474 120.400 0.209 0.000 2.478 167 K HA 0.182 4.500 4.320 -0.003 0.000 0.205 167 K C -0.111 176.567 176.600 0.131 0.000 1.033 167 K CA -0.054 56.332 56.287 0.166 0.000 1.091 167 K CB 0.979 33.584 32.500 0.175 0.000 0.844 167 K HN 0.476 nan 8.250 nan 0.000 0.507 168 T N 0.812 115.442 114.554 0.127 0.000 2.895 168 T HA 0.311 4.659 4.350 -0.003 0.000 0.283 168 T C -0.659 174.095 174.700 0.092 0.000 1.014 168 T CA -0.623 61.539 62.100 0.104 0.000 1.037 168 T CB 0.973 69.905 68.868 0.106 0.000 1.006 168 T HN -0.038 nan 8.240 nan 0.000 0.468 169 K N 2.802 123.252 120.400 0.084 0.000 2.218 169 K HA 0.199 4.517 4.320 -0.003 0.000 0.276 169 K C 0.794 177.453 176.600 0.098 0.000 1.022 169 K CA -0.251 56.087 56.287 0.084 0.000 0.946 169 K CB 0.298 32.842 32.500 0.074 0.000 1.000 169 K HN 0.783 nan 8.250 nan 0.000 0.468 170 N N 1.469 120.236 118.700 0.111 0.000 2.727 170 N HA -0.190 4.548 4.740 -0.003 0.000 0.249 170 N C -1.478 174.155 175.510 0.204 0.000 1.048 170 N CA 0.464 53.613 53.050 0.166 0.000 0.714 170 N CB -0.468 38.115 38.487 0.159 0.000 0.959 170 N HN 0.517 nan 8.380 nan 0.000 0.544 171 T N 1.253 115.853 114.554 0.077 0.000 2.881 171 T HA 0.482 4.830 4.350 -0.003 0.000 0.290 171 T C -2.656 171.922 174.700 -0.204 0.000 1.000 171 T CA -0.944 61.120 62.100 -0.061 0.000 0.978 171 T CB 2.468 71.326 68.868 -0.017 0.000 0.997 171 T HN 0.072 nan 8.240 nan 0.000 0.443 172 P HA 0.425 nan 4.420 nan 0.000 0.282 172 P C -0.975 176.120 177.300 -0.342 0.000 1.249 172 P CA -0.875 61.968 63.100 -0.429 0.000 0.806 172 P CB 0.740 32.044 31.700 -0.661 0.000 0.984 173 L N 2.132 123.211 121.223 -0.240 0.000 2.264 173 L HA 0.490 4.828 4.340 -0.003 0.000 0.289 173 L C -0.503 176.208 176.870 -0.265 0.000 1.044 173 L CA 0.348 55.062 54.840 -0.210 0.000 0.807 173 L CB 0.671 42.677 42.059 -0.088 0.000 1.192 173 L HN 0.226 nan 8.230 nan 0.000 0.425 174 S N 6.062 121.577 115.700 -0.309 0.000 2.605 174 S HA 0.719 5.188 4.470 -0.003 0.000 0.308 174 S C -0.851 173.604 174.600 -0.241 0.000 1.113 174 S CA -0.453 57.581 58.200 -0.276 0.000 1.049 174 S CB 1.034 64.019 63.200 -0.358 0.000 1.001 174 S HN 0.542 nan 8.310 nan 0.000 0.480 175 L N 2.351 123.427 121.223 -0.245 0.000 2.385 175 L HA 0.580 4.919 4.340 -0.003 0.000 0.273 175 L C 1.056 177.802 176.870 -0.207 0.000 0.990 175 L CA -0.671 53.993 54.840 -0.292 0.000 0.821 175 L CB 1.719 43.462 42.059 -0.527 0.000 1.279 175 L HN 0.771 nan 8.230 nan 0.000 0.412 176 A N 2.330 125.071 122.820 -0.131 0.000 1.968 176 A HA 0.051 4.369 4.320 -0.003 0.000 0.217 176 A C 0.568 178.067 177.584 -0.142 0.000 1.169 176 A CA 1.319 53.299 52.037 -0.096 0.000 0.638 176 A CB 0.028 19.003 19.000 -0.042 0.000 0.812 176 A HN 0.738 nan 8.150 nan 0.000 0.446 177 E N -2.668 117.448 120.200 -0.140 0.000 2.401 177 E HA 0.485 4.833 4.350 -0.003 0.000 0.283 177 E C -1.992 174.561 176.600 -0.080 0.000 1.053 177 E CA -0.323 55.981 56.400 -0.159 0.000 0.842 177 E CB 1.674 31.197 29.700 -0.295 0.000 1.222 177 E HN 0.009 nan 8.360 nan 0.000 0.429 178 V N 3.362 123.185 119.914 -0.152 0.000 2.444 178 V HA 0.515 4.634 4.120 -0.003 0.000 0.294 178 V C -0.607 175.504 176.094 0.029 0.000 1.022 178 V CA -0.649 61.606 62.300 -0.073 0.000 0.850 178 V CB 1.681 33.359 31.823 -0.241 0.000 0.992 178 V HN 0.614 nan 8.190 nan 0.000 0.426 179 E N 3.169 123.413 120.200 0.074 0.000 2.212 179 E HA 0.768 5.117 4.350 -0.003 0.000 0.268 179 E C -1.457 175.012 176.600 -0.218 0.000 0.902 179 E CA -0.737 55.608 56.400 -0.092 0.000 0.779 179 E CB 2.916 32.644 29.700 0.046 0.000 1.172 179 E HN 0.419 nan 8.360 nan 0.000 0.409 180 V N 2.900 122.509 119.914 -0.508 0.000 2.709 180 V HA 0.505 4.623 4.120 -0.003 0.000 0.308 180 V C -1.199 174.497 176.094 -0.662 0.000 1.062 180 V CA -0.815 61.279 62.300 -0.343 0.000 0.901 180 V CB 1.088 32.838 31.823 -0.122 0.000 1.003 180 V HN 0.532 nan 8.190 nan 0.000 0.425 181 F N 2.059 122.047 119.950 0.064 0.000 2.547 181 F HA 0.611 5.135 4.527 -0.005 0.000 0.316 181 F C 0.504 176.346 175.800 0.070 0.000 1.121 181 F CA -0.811 57.227 58.000 0.062 0.000 0.911 181 F CB 1.801 40.840 39.000 0.065 0.000 1.179 181 F HN 0.272 nan 8.300 nan 0.000 0.443 182 R N 1.011 121.638 120.500 0.212 0.000 2.643 182 R HA 0.308 4.646 4.340 -0.003 0.000 0.270 182 R C 0.107 176.509 176.300 0.170 0.000 1.061 182 R CA -0.318 55.871 56.100 0.148 0.000 1.107 182 R CB 0.611 30.970 30.300 0.099 0.000 0.999 182 R HN 0.631 nan 8.270 nan 0.000 0.460 183 S N 1.264 117.050 115.700 0.143 0.000 2.558 183 S HA 0.012 4.480 4.470 -0.003 0.000 0.287 183 S C 0.244 174.906 174.600 0.104 0.000 1.321 183 S CA -0.333 57.946 58.200 0.132 0.000 1.048 183 S CB 0.691 63.957 63.200 0.111 0.000 0.844 183 S HN 0.666 nan 8.310 nan 0.000 0.512 184 A N 3.508 126.383 122.820 0.092 0.000 2.511 184 A HA 0.485 4.803 4.320 -0.003 0.000 0.242 184 A C 0.931 178.548 177.584 0.054 0.000 1.069 184 A CA 0.035 52.112 52.037 0.068 0.000 0.763 184 A CB -0.801 18.232 19.000 0.054 0.000 1.001 184 A HN 1.111 nan 8.150 nan 0.000 0.498 185 T N 0.000 114.582 114.554 0.047 0.000 3.816 185 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 185 T CA 0.000 62.123 62.100 0.038 0.000 1.349 185 T CB 0.000 68.886 68.868 0.030 0.000 0.612 185 T HN 0.000 nan 8.240 nan 0.000 0.658